For BMRB entry 19635: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.486 0.151 RESID 8 (H): C 174.897 174.897 173.700 1.197 RESID 8 (H): CA 56.534 56.534 56.787 -0.253 RESID 8 (H): CB 31.030 31.030 31.346 -0.316 RESID 9 (V): N 121.834 121.834 115.454 6.380 RESID 9 (V): HA 4.111 4.111 4.395 -0.284 RESID 9 (V): C 175.486 175.486 173.452 2.034 RESID 9 (V): CA 62.115 62.115 59.980 2.135 RESID 9 (V): CB 33.036 33.036 34.452 -1.416 RESID 9 (V): H 7.998 7.998 7.657 0.341 RESID 10 (D): HA 4.583 4.583 5.113 -0.530 RESID 10 (D): CA 54.510 54.510 53.072 1.438 RESID 10 (D): CB 41.545 41.545 43.409 -1.864 RESID 11 (D): HA 4.583 4.583 4.454 0.129 RESID 11 (D): C 176.012 176.012 175.145 0.867 RESID 11 (D): CA 54.692 54.692 55.016 -0.323 RESID 11 (D): CB 41.545 41.545 40.801 0.744 RESID 12 (D): N 120.751 120.751 123.564 -2.813 RESID 12 (D): HA 4.581 4.581 4.854 -0.273 RESID 12 (D): C 176.385 176.385 175.915 0.470 RESID 12 (D): CA 54.695 54.695 52.508 2.188 RESID 12 (D): CB 41.363 41.363 44.418 -3.055 RESID 12 (D): H 8.249 8.249 7.896 0.353 RESID 13 (D): N 120.536 120.536 119.328 1.208 RESID 13 (D): HA 4.576 4.576 4.269 0.307 RESID 13 (D): C 176.818 176.818 175.171 1.647 RESID 13 (D): CA 54.877 54.877 56.767 -1.890 RESID 13 (D): CB 41.318 41.318 40.539 0.779 RESID 13 (D): H 8.291 8.291 8.521 -0.230 RESID 14 (K): N 120.496 120.496 123.180 -2.684 RESID 14 (K): HA 4.303 4.303 4.573 -0.270 RESID 14 (K): C 177.190 177.190 175.411 1.779 RESID 14 (K): CA 56.788 56.788 54.854 1.934 RESID 14 (K): CB 32.399 32.399 32.113 0.286 RESID 14 (K): H 8.181 8.181 8.109 0.072 RESID 15 (M): N 119.518 119.518 123.302 -3.784 RESID 15 (M): HA 4.546 4.546 4.391 0.155 RESID 15 (M): C 176.881 176.881 177.618 -0.737 RESID 15 (M): CA 55.696 55.696 56.714 -1.018 RESID 15 (M): CB 32.490 32.490 33.044 -0.554 RESID 15 (M): H 8.276 8.276 8.528 -0.252 RESID 16 (G): N 109.506 109.506 109.780 -0.274 RESID 16 (G): C 174.432 174.432 174.195 0.237 RESID 16 (G): CA 45.498 45.498 44.756 0.742 RESID 16 (G): H 8.373 8.373 8.873 -0.500 RESID 17 (G): N 108.711 108.711 108.688 0.023 RESID 17 (G): C 171.409 171.409 171.714 -0.305 RESID 17 (G): CA 44.685 44.685 43.229 1.456 RESID 17 (G): H 8.116 8.116 7.541 0.575 RESID 18 (P): HA 4.744 4.744 4.696 0.048 RESID 18 (P): C 176.462 176.462 175.856 0.606 RESID 18 (P): CA 62.795 62.795 63.079 -0.284 RESID 18 (P): CB 35.220 35.220 32.315 2.905 RESID 19 (T): N 111.524 111.524 113.383 -1.859 RESID 19 (T): HA 4.744 4.744 4.697 0.047 RESID 19 (T): C 173.827 173.827 173.219 0.608 RESID 19 (T): CA 59.988 59.988 60.239 -0.251 RESID 19 (T): CB 71.622 71.622 72.276 -0.654 RESID 19 (T): H 8.229 8.229 8.111 0.118 RESID 20 (V): N 119.259 119.259 122.895 -3.636 RESID 20 (V): HA 4.378 4.378 4.338 0.040 RESID 20 (V): C 173.718 173.718 174.359 -0.641 RESID 20 (V): CA 59.714 59.714 60.636 -0.922 RESID 20 (V): CB 35.482 35.482 33.998 1.484 RESID 20 (V): H 8.740 8.740 9.040 -0.300 RESID 21 (L): N 127.557 127.557 130.029 -2.472 RESID 21 (L): HA 4.427 4.427 4.552 -0.125 RESID 21 (L): C 175.362 175.362 176.078 -0.716 RESID 21 (L): CA 54.604 54.604 54.690 -0.086 RESID 21 (L): CB 40.720 40.720 41.871 -1.151 RESID 21 (L): H 8.229 8.229 8.659 -0.430 RESID 22 (V): N 128.501 128.501 128.069 0.432 RESID 22 (V): HA 3.648 3.648 3.897 -0.249 RESID 22 (V): C 175.346 175.346 175.877 -0.531 RESID 22 (V): CA 63.146 63.146 62.958 0.188 RESID 22 (V): CB 32.151 32.151 30.288 1.863 RESID 22 (V): H 8.132 8.132 8.420 -0.288 RESID 23 (K): N 127.302 127.302 129.968 -2.666 RESID 23 (K): HA 4.420 4.420 4.423 -0.003 RESID 23 (K): C 176.385 176.385 176.133 0.252 RESID 23 (K): CA 56.975 56.975 57.473 -0.498 RESID 23 (K): CB 34.150 34.150 33.829 0.321 RESID 23 (K): H 9.694 9.694 9.007 0.687 RESID 24 (R): N 114.443 114.443 116.372 -1.929 RESID 24 (R): HA 4.468 4.468 4.600 -0.132 RESID 24 (R): C 172.401 172.401 173.829 -1.428 RESID 24 (R): CA 54.596 54.596 55.445 -0.849 RESID 24 (R): CB 32.125 32.125 32.583 -0.458 RESID 24 (R): H 7.735 7.735 7.780 -0.045 RESID 25 (F): N 117.669 117.669 118.677 -1.008 RESID 25 (F): HA 5.561 5.561 5.378 0.183 RESID 25 (F): C 174.618 174.618 175.444 -0.826 RESID 25 (F): CA 56.333 56.333 56.806 -0.473 RESID 25 (F): CB 42.319 42.319 41.305 1.014 RESID 25 (F): H 8.550 8.550 8.577 -0.027 RESID 26 (Q): N 121.215 121.215 122.870 -1.655 RESID 26 (Q): HA 4.576 4.576 5.026 -0.450 RESID 26 (Q): C 173.904 173.904 174.492 -0.588 RESID 26 (Q): CA 54.695 54.695 54.216 0.479 RESID 26 (Q): CB 32.077 32.077 32.332 -0.255 RESID 26 (Q): H 8.926 8.926 9.307 -0.381 RESID 27 (L): N 126.971 126.971 128.636 -1.665 RESID 27 (L): HA 5.285 5.285 5.112 0.173 RESID 27 (L): C 177.098 177.098 176.342 0.756 RESID 27 (L): CA 53.512 53.512 53.729 -0.217 RESID 27 (L): CB 44.048 44.048 42.807 1.241 RESID 27 (L): H 8.906 8.906 9.600 -0.694 RESID 28 (S): N 114.562 114.562 117.747 -3.185 RESID 28 (S): HA 4.866 4.866 4.710 0.156 RESID 28 (S): C 173.811 173.811 174.552 -0.741 RESID 28 (S): CA 57.249 57.249 56.903 0.346 RESID 28 (S): CB 65.161 65.161 64.355 0.806 RESID 28 (S): H 8.114 8.114 8.978 -0.864 RESID 29 (G): N 112.273 112.273 113.681 -1.408 RESID 29 (G): C 173.548 173.548 173.077 0.471 RESID 29 (G): CA 45.235 45.235 45.289 -0.054 RESID 29 (G): H 8.714 8.714 8.873 -0.159 RESID 30 (N): N 114.106 114.106 117.940 -3.834 RESID 30 (N): HA 4.536 4.536 4.759 -0.223 RESID 30 (N): C 174.804 174.804 175.016 -0.212 RESID 30 (N): CA 53.876 53.876 52.645 1.231 RESID 30 (N): CB 37.495 37.495 37.647 -0.152 RESID 30 (N): H 9.436 9.436 8.061 1.375 RESID 31 (R): N 124.382 124.382 123.463 0.919 RESID 31 (R): HA 4.408 4.408 4.519 -0.111 RESID 31 (R): C 177.656 177.656 176.921 0.735 RESID 31 (R): CA 57.066 57.066 56.536 0.530 RESID 31 (R): CB 32.689 32.689 31.014 1.675 RESID 31 (R): H 9.427 9.427 9.418 0.009 RESID 32 (Q): N 122.307 122.307 118.080 4.227 RESID 32 (Q): HA 3.804 3.804 4.032 -0.228 RESID 32 (Q): C 175.005 175.005 175.694 -0.689 RESID 32 (Q): CA 57.243 57.243 56.736 0.507 RESID 32 (Q): CB 28.850 28.850 29.251 -0.401 RESID 32 (Q): H 10.333 10.333 8.969 1.364 RESID 33 (F): N 110.633 110.633 117.688 -7.055 RESID 33 (F): HA 4.815 4.815 4.618 0.197 RESID 33 (F): C 174.215 174.215 174.405 -0.190 RESID 33 (F): CA 55.514 55.514 56.828 -1.314 RESID 33 (F): CB 43.006 43.006 41.813 1.193 RESID 33 (F): H 6.698 6.698 7.526 -0.828 RESID 34 (D): N 120.588 120.588 120.780 -0.192 RESID 34 (D): HA 4.547 4.547 4.644 -0.097 RESID 34 (D): C 175.253 175.253 176.952 -1.699 RESID 34 (D): CA 52.684 52.684 53.276 -0.592 RESID 34 (D): CB 42.276 42.276 42.450 -0.174 RESID 34 (D): H 8.477 8.477 8.496 -0.019 RESID 35 (D): N 118.353 118.353 119.931 -1.578 RESID 35 (D): HA 4.022 4.022 4.183 -0.161 RESID 35 (D): C 177.826 177.826 178.300 -0.474 RESID 35 (D): CA 57.607 57.607 59.365 -1.758 RESID 35 (D): CB 39.771 39.771 41.082 -1.311 RESID 35 (D): H 8.507 8.507 8.771 -0.264 RESID 36 (R): N 117.028 117.028 119.245 -2.217 RESID 36 (R): HA 3.873 3.873 3.914 -0.041 RESID 36 (R): C 179.206 179.206 178.378 0.828 RESID 36 (R): CA 59.610 59.610 59.187 0.423 RESID 36 (R): CB 29.422 29.422 30.024 -0.602 RESID 36 (R): H 8.111 8.111 8.264 -0.153 RESID 37 (R): N 119.265 119.265 118.338 0.927 RESID 37 (R): HA 4.020 4.020 4.044 -0.024 RESID 37 (R): C 177.950 177.950 178.334 -0.384 RESID 37 (R): CA 57.698 57.698 58.638 -0.940 RESID 37 (R): CB 30.124 30.124 29.738 0.386 RESID 37 (R): H 7.826 7.826 8.325 -0.499 RESID 38 (L): N 115.462 115.462 118.314 -2.852 RESID 38 (L): HA 3.819 3.819 3.920 -0.101 RESID 38 (L): C 179.067 179.067 179.194 -0.127 RESID 38 (L): CA 56.333 56.333 56.014 0.319 RESID 38 (L): CB 42.046 42.046 41.449 0.597 RESID 38 (L): H 7.365 7.365 7.573 -0.208 RESID 39 (L): N 117.922 117.922 121.779 -3.857 RESID 39 (L): HA 3.823 3.823 3.804 0.019 RESID 39 (L): C 181.051 181.051 178.915 2.136 RESID 39 (L): CA 57.607 57.607 57.483 0.124 RESID 39 (L): CB 41.089 41.089 40.713 0.376 RESID 39 (L): H 9.081 9.081 8.521 0.560 RESID 40 (A): N 121.136 121.136 120.933 0.203 RESID 40 (A): HA 4.077 4.077 4.050 0.027 RESID 40 (A): C 180.059 180.059 179.741 0.318 RESID 40 (A): CA 54.514 54.514 54.456 0.058 RESID 40 (A): CB 17.716 17.716 18.169 -0.453 RESID 40 (A): H 7.266 7.266 7.614 -0.348 RESID 41 (L): N 115.253 115.253 118.430 -3.177 RESID 41 (L): HA 4.128 4.128 4.053 0.075 RESID 41 (L): C 177.966 177.966 177.189 0.777 RESID 41 (L): CA 55.971 55.971 57.050 -1.079 RESID 41 (L): CB 42.093 42.093 42.116 -0.023 RESID 41 (L): H 7.215 7.215 7.433 -0.218 RESID 42 (L): N 116.365 116.365 115.775 0.590 RESID 42 (L): HA 4.298 4.298 4.474 -0.176 RESID 42 (L): C 177.842 177.842 177.327 0.515 RESID 42 (L): CA 53.232 53.232 51.726 1.506 RESID 42 (L): CB 41.955 41.955 38.519 3.436 RESID 42 (L): H 7.392 7.392 7.865 -0.473 RESID 43 (H): N 117.222 117.222 119.833 -2.611 RESID 43 (H): HA 4.279 4.279 4.218 0.061 RESID 43 (H): C 174.494 174.494 175.365 -0.871 RESID 43 (H): CA 59.428 59.428 58.944 0.485 RESID 43 (H): CB 31.216 31.216 29.381 1.835 RESID 43 (H): H 7.012 7.012 7.534 -0.522 RESID 44 (D): N 116.296 116.296 116.657 -0.361 RESID 44 (D): HA 4.338 4.338 4.446 -0.108 RESID 44 (D): C 176.385 176.385 175.659 0.726 RESID 44 (D): CA 53.785 53.785 53.753 0.032 RESID 44 (D): CB 38.989 38.989 40.371 -1.382 RESID 44 (D): H 9.235 9.235 7.880 1.355 RESID 45 (L): N 119.937 119.937 121.048 -1.111 RESID 45 (L): HA 4.212 4.212 4.708 -0.496 RESID 45 (L): C 173.563 173.563 175.556 -1.993 RESID 45 (L): CA 57.881 57.881 56.084 1.797 RESID 45 (L): CB 41.955 41.955 40.605 1.350 RESID 45 (L): H 7.866 7.866 8.122 -0.256 RESID 46 (P): HA 3.992 3.992 4.346 -0.354 RESID 46 (P): C 177.160 177.160 177.794 -0.634 RESID 46 (P): CA 65.036 65.036 63.092 1.944 RESID 46 (P): CB 29.032 29.032 32.581 -3.549 RESID 47 (G): N 111.431 111.431 108.563 2.868 RESID 47 (G): C 173.827 173.827 173.398 0.429 RESID 47 (G): CA 44.685 44.685 45.392 -0.706 RESID 47 (G): H 9.411 9.411 8.912 0.499 RESID 48 (Q): N 117.897 117.897 118.152 -0.255 RESID 48 (Q): HA 4.507 4.507 4.622 -0.115 RESID 48 (Q): C 174.525 174.525 173.846 0.679 RESID 48 (Q): CA 54.695 54.695 53.625 1.070 RESID 48 (Q): CB 31.034 31.034 32.509 -1.475 RESID 48 (Q): H 7.871 7.871 7.529 0.342 RESID 49 (E): N 120.443 120.443 121.865 -1.422 RESID 49 (E): HA 4.815 4.815 4.689 0.126 RESID 49 (E): C 175.672 175.672 175.289 0.383 RESID 49 (E): CA 55.423 55.423 55.827 -0.404 RESID 49 (E): CB 30.224 30.224 29.936 0.288 RESID 49 (E): H 8.369 8.369 8.789 -0.420 RESID 50 (L): N 125.608 125.608 125.171 0.437 RESID 50 (L): HA 5.010 5.010 4.956 0.054 RESID 50 (L): C 176.338 176.338 177.301 -0.963 RESID 50 (L): CA 53.232 53.232 52.997 0.235 RESID 50 (L): CB 45.413 45.413 41.761 3.652 RESID 50 (L): H 8.663 8.663 7.851 0.812 RESID 51 (N): N 118.769 118.769 121.691 -2.922 RESID 51 (N): HA 5.183 5.183 5.042 0.141 RESID 51 (N): C 176.013 176.013 176.729 -0.716 RESID 51 (N): CA 50.600 50.600 51.857 -1.257 RESID 51 (N): CB 39.407 39.407 39.771 -0.364 RESID 51 (N): H 8.897 8.897 8.302 0.595 RESID 52 (L): N 118.818 118.818 120.335 -1.517 RESID 52 (L): HA 4.041 4.041 4.114 -0.073 RESID 52 (L): C 179.036 179.036 178.991 0.045 RESID 52 (L): CA 58.609 58.609 58.323 0.286 RESID 52 (L): CB 41.773 41.773 40.394 1.379 RESID 52 (L): H 8.585 8.585 8.316 0.269 RESID 53 (S): N 115.007 115.007 113.531 1.476 RESID 53 (S): HA 4.358 4.358 4.127 0.231 RESID 53 (S): C 178.307 178.307 177.201 1.106 RESID 53 (S): CA 62.270 62.270 62.115 0.155 RESID 53 (S): CB 62.340 62.340 62.147 0.193 RESID 53 (S): H 8.385 8.385 8.591 -0.206 RESID 54 (Q): N 122.316 122.316 121.364 0.952 RESID 54 (Q): HA 4.219 4.219 4.127 0.092 RESID 54 (Q): C 179.361 179.361 178.673 0.688 RESID 54 (Q): CA 58.618 58.618 58.864 -0.246 RESID 54 (Q): CB 29.942 29.942 28.703 1.239 RESID 54 (Q): H 8.478 8.478 8.429 0.049 RESID 55 (L): N 122.348 122.348 120.965 1.383 RESID 55 (L): HA 4.209 4.209 3.980 0.229 RESID 55 (L): C 178.989 178.989 179.262 -0.273 RESID 55 (L): CA 57.972 57.972 58.099 -0.127 RESID 55 (L): CB 41.910 41.910 41.603 0.306 RESID 55 (L): H 8.354 8.354 8.405 -0.051 RESID 56 (H): N 119.481 119.481 116.925 2.556 RESID 56 (H): HA 4.358 4.358 4.375 -0.017 RESID 56 (H): C 179.671 179.671 177.454 2.217 RESID 56 (H): CA 60.757 60.757 59.748 1.009 RESID 56 (H): CB 30.670 30.670 30.062 0.608 RESID 56 (H): H 8.592 8.592 8.629 -0.037 RESID 57 (A): N 122.582 122.582 121.390 1.192 RESID 57 (A): HA 4.289 4.289 4.120 0.169 RESID 57 (A): C 179.919 179.919 179.206 0.713 RESID 57 (A): CA 54.877 54.877 54.766 0.111 RESID 57 (A): CB 17.716 17.716 18.161 -0.445 RESID 57 (A): H 8.091 8.091 8.128 -0.037 RESID 58 (A): N 122.641 122.641 120.438 2.203 RESID 58 (A): HA 3.812 3.812 3.965 -0.153 RESID 58 (A): C 178.570 178.570 178.947 -0.377 RESID 58 (A): CA 55.149 55.149 54.970 0.179 RESID 58 (A): CB 17.677 17.677 18.509 -0.832 RESID 58 (A): H 7.835 7.835 7.985 -0.150 RESID 59 (A): N 117.349 117.349 119.821 -2.472 RESID 59 (A): HA 3.802 3.802 4.139 -0.337 RESID 59 (A): C 179.360 179.360 179.179 0.181 RESID 59 (A): CA 55.149 55.149 54.657 0.492 RESID 59 (A): CB 17.509 17.509 18.301 -0.792 RESID 59 (A): H 7.390 7.390 7.566 -0.176 RESID 60 (A): N 119.393 119.393 120.626 -1.233 RESID 60 (A): HA 4.279 4.279 4.144 0.135 RESID 60 (A): C 179.315 179.315 179.676 -0.361 RESID 60 (A): CA 54.644 54.644 54.817 -0.173 RESID 60 (A): CB 17.625 17.625 18.503 -0.878 RESID 60 (A): H 7.944 7.944 7.479 0.465 RESID 61 (R): N 116.621 116.621 118.484 -1.863 RESID 61 (R): HA 4.229 4.229 4.060 0.169 RESID 61 (R): C 180.214 180.214 178.854 1.360 RESID 61 (R): CA 59.519 59.519 59.388 0.131 RESID 61 (R): CB 31.216 31.216 29.998 1.218 RESID 61 (R): H 7.739 7.739 7.627 0.112 RESID 62 (I): N 117.642 117.642 118.872 -1.230 RESID 62 (I): HA 3.742 3.742 4.000 -0.258 RESID 62 (I): C 178.214 178.214 177.907 0.307 RESID 62 (I): CA 63.705 63.705 64.187 -0.482 RESID 62 (I): CB 36.221 36.221 37.674 -1.453 RESID 62 (I): H 7.315 7.315 7.305 0.010 RESID 63 (G): N 107.326 107.326 108.362 -1.036 RESID 63 (G): C 176.152 176.152 175.736 0.416 RESID 63 (G): CA 47.975 47.975 47.465 0.510 RESID 63 (G): H 7.862 7.862 8.329 -0.467 RESID 64 (D): N 121.729 121.729 122.000 -0.271 RESID 64 (D): HA 4.447 4.447 4.548 -0.101 RESID 64 (D): C 178.338 178.338 177.530 0.808 RESID 64 (D): CA 57.516 57.516 56.551 0.965 RESID 64 (D): CB 40.135 40.135 41.044 -0.909 RESID 64 (D): H 8.899 8.899 7.980 0.919 RESID 65 (F): N 122.347 122.347 122.152 0.195 RESID 65 (F): HA 4.259 4.259 4.072 0.187 RESID 65 (F): C 176.989 176.989 177.216 -0.227 RESID 65 (F): CA 61.357 61.357 61.537 -0.180 RESID 65 (F): CB 39.589 39.589 39.081 0.508 RESID 65 (F): H 7.662 7.662 7.860 -0.198 RESID 66 (Y): N 117.664 117.664 117.010 0.654 RESID 66 (Y): HA 3.752 3.752 4.238 -0.486 RESID 66 (Y): C 179.253 179.253 178.350 0.903 RESID 66 (Y): CA 63.822 63.822 62.660 1.162 RESID 66 (Y): CB 38.532 38.532 38.254 0.278 RESID 66 (Y): H 8.105 8.105 8.526 -0.421 RESID 67 (Q): N 117.372 117.372 117.894 -0.522 RESID 67 (Q): HA 3.752 3.752 4.195 -0.443 RESID 67 (Q): C 180.322 180.322 179.062 1.260 RESID 67 (Q): CA 59.714 59.714 59.107 0.607 RESID 67 (Q): CB 27.759 27.759 28.408 -0.649 RESID 67 (Q): H 8.263 8.263 7.999 0.264 RESID 68 (E): N 122.805 122.805 118.415 4.390 RESID 68 (E): HA 4.130 4.130 4.144 -0.014 RESID 68 (E): C 178.400 178.400 177.386 1.014 RESID 68 (E): CA 56.062 56.062 58.096 -2.034 RESID 68 (E): CB 41.955 41.955 29.147 12.808 RESID 68 (E): H 8.525 8.525 7.895 0.630 RESID 69 (K): N 116.254 116.254 115.884 0.370 RESID 69 (K): HA 4.223 4.223 4.242 -0.019 RESID 69 (K): C 176.090 176.090 176.817 -0.727 RESID 69 (K): CA 54.692 54.692 55.095 -0.403 RESID 69 (K): CB 31.685 31.685 32.375 -0.690 RESID 69 (K): H 7.413 7.413 7.499 -0.086 RESID 70 (G): N 105.876 105.876 105.375 0.501 RESID 70 (G): C 174.602 174.602 175.050 -0.448 RESID 70 (G): CA 45.197 45.197 44.704 0.493 RESID 70 (G): H 7.770 7.770 7.606 0.164 RESID 71 (Y): N 124.341 124.341 121.962 2.379 RESID 71 (Y): HA 4.795 4.795 4.743 0.052 RESID 71 (Y): C 177.082 177.082 176.108 0.974 RESID 71 (Y): CA 57.431 57.431 56.667 0.764 RESID 71 (Y): CB 36.524 36.524 36.331 0.193 RESID 71 (Y): H 8.387 8.387 8.013 0.374 RESID 72 (V): N 113.636 113.636 122.368 -8.732 RESID 72 (V): HA 4.010 4.010 3.924 0.086 RESID 72 (V): C 176.989 176.989 176.735 0.254 RESID 72 (V): CA 64.251 64.251 63.975 0.276 RESID 72 (V): CB 31.440 31.440 31.595 -0.155 RESID 72 (V): H 7.239 7.239 7.746 -0.507 RESID 73 (L): N 120.170 120.170 117.257 2.913 RESID 73 (L): HA 4.487 4.487 4.364 0.123 RESID 73 (L): C 176.927 176.927 176.710 0.217 RESID 73 (L): CA 54.474 54.474 54.611 -0.137 RESID 73 (L): CB 41.819 41.819 41.697 0.122 RESID 73 (L): H 8.765 8.765 7.740 1.025 RESID 74 (A): N 122.084 122.084 122.036 0.048 RESID 74 (A): HA 4.537 4.537 4.973 -0.436 RESID 74 (A): C 177.516 177.516 176.730 0.786 RESID 74 (A): CA 52.329 52.329 51.448 0.881 RESID 74 (A): CB 21.065 21.065 20.364 0.701 RESID 74 (A): H 7.322 7.322 7.396 -0.074 RESID 75 (R): N 118.061 118.061 122.624 -4.563 RESID 75 (R): HA 4.606 4.606 4.578 0.028 RESID 75 (R): C 173.036 173.036 173.860 -0.824 RESID 75 (R): CA 54.604 54.604 55.422 -0.818 RESID 75 (R): CB 34.037 34.037 34.126 -0.089 RESID 75 (R): H 8.521 8.521 8.938 -0.417 RESID 76 (A): N 122.847 122.847 128.756 -5.909 RESID 76 (A): HA 5.533 5.533 5.409 0.124 RESID 76 (A): C 176.028 176.028 175.569 0.459 RESID 76 (A): CA 50.219 50.219 50.317 -0.098 RESID 76 (A): CB 22.464 22.464 20.916 1.548 RESID 76 (A): H 8.553 8.553 8.717 -0.164 RESID 77 (F): N 117.410 117.410 118.239 -0.829 RESID 77 (F): HA 4.922 4.922 5.051 -0.129 RESID 77 (F): C 172.091 172.091 173.304 -1.213 RESID 77 (F): CA 55.697 55.697 55.572 0.125 RESID 77 (F): CB 41.637 41.637 41.871 -0.234 RESID 77 (F): H 9.079 9.079 8.577 0.502 RESID 78 (L): N 123.541 123.541 124.229 -0.688 RESID 78 (L): HA 5.023 5.023 4.610 0.413 RESID 78 (L): C 174.494 174.494 175.653 -1.159 RESID 78 (L): CA 51.328 51.328 51.739 -0.411 RESID 78 (L): CB 42.774 42.774 43.477 -0.703 RESID 78 (L): H 9.031 9.031 8.840 0.191 RESID 79 (P): HA 4.661 4.661 4.639 0.022 RESID 79 (P): C 176.239 176.239 176.434 -0.195 RESID 79 (P): CA 62.067 62.067 63.463 -1.396 RESID 79 (P): CB 32.672 32.672 32.243 0.429 RESID 80 (A): N 124.122 124.122 122.334 1.788 RESID 80 (A): HA 4.379 4.379 3.770 0.609 RESID 80 (A): C 177.807 177.807 176.535 1.272 RESID 80 (A): CA 53.291 53.291 53.736 -0.445 RESID 80 (A): CB 17.692 17.692 17.190 0.502 RESID 80 (A): H 8.488 8.488 7.974 0.514 RESID 81 (Q): N 118.018 118.018 121.085 -3.067 RESID 81 (Q): HA 5.234 5.234 4.031 1.203 RESID 81 (Q): C 173.284 173.284 174.465 -1.181 RESID 81 (Q): CA 55.332 55.332 56.540 -1.208 RESID 81 (Q): CB 31.580 31.580 27.185 4.395 RESID 81 (Q): H 8.157 8.157 8.407 -0.250 RESID 83 (I): HA 4.121 4.121 3.822 0.299 RESID 83 (I): C 175.873 175.873 176.928 -1.055 RESID 83 (I): CA 62.249 62.249 61.670 0.579 RESID 83 (I): CB 37.495 37.495 38.555 -1.060 RESID 84 (Q): N 126.522 126.522 124.079 2.443 RESID 84 (Q): HA 4.111 4.111 4.234 -0.123 RESID 84 (Q): C 176.028 176.028 176.124 -0.096 RESID 84 (Q): CA 61.521 61.521 55.994 5.527 RESID 84 (Q): CB 37.464 37.464 29.102 8.362 RESID 84 (Q): H 8.679 8.679 8.421 0.258 RESID 85 (D): HA 4.488 4.488 4.412 0.076 RESID 85 (D): C 176.709 176.709 175.630 1.079 RESID 85 (D): CA 54.513 54.513 53.865 0.648 RESID 85 (D): CB 40.643 40.643 39.165 1.478 RESID 86 (G): N 104.397 104.397 106.586 -2.189 RESID 86 (G): C 174.308 174.308 173.129 1.179 RESID 86 (G): CA 46.323 46.323 45.544 0.779 RESID 86 (G): H 8.310 8.310 8.026 0.284 RESID 87 (T): N 119.045 119.045 120.814 -1.769 RESID 87 (T): HA 4.670 4.670 4.956 -0.286 RESID 87 (T): C 172.943 172.943 173.465 -0.522 RESID 87 (T): CA 61.905 61.905 62.565 -0.659 RESID 87 (T): CB 68.779 68.779 69.589 -0.810 RESID 87 (T): H 7.877 7.877 7.723 0.154 RESID 88 (V): N 127.859 127.859 121.682 6.177 RESID 88 (V): HA 4.110 4.110 4.436 -0.326 RESID 88 (V): C 174.463 174.463 174.378 0.085 RESID 88 (V): CA 61.157 61.157 59.744 1.413 RESID 88 (V): CB 33.237 33.237 33.567 -0.330 RESID 88 (V): H 8.241 8.241 8.362 -0.121 RESID 89 (R): N 129.825 129.825 126.158 3.667 RESID 89 (R): HA 5.234 5.234 5.441 -0.207 RESID 89 (R): C 175.470 175.470 175.512 -0.042 RESID 89 (R): CA 55.357 55.357 54.654 0.703 RESID 89 (R): CB 31.594 31.594 32.957 -1.363 RESID 89 (R): H 9.541 9.541 8.503 1.038 RESID 90 (I): N 123.428 123.428 125.298 -1.870 RESID 90 (I): HA 4.299 4.299 4.241 0.058 RESID 90 (I): C 174.106 174.106 174.069 0.037 RESID 90 (I): CA 60.444 60.444 60.236 0.208 RESID 90 (I): CB 41.390 41.390 41.455 -0.065 RESID 90 (I): H 8.641 8.641 9.148 -0.507 RESID 91 (E): N 126.760 126.760 126.510 0.250 RESID 91 (E): HA 4.903 4.903 4.886 0.017 RESID 91 (E): C 174.246 174.246 175.613 -1.367 RESID 91 (E): CA 54.422 54.422 54.173 0.249 RESID 91 (E): CB 32.035 32.035 30.093 1.942 RESID 91 (E): H 8.388 8.388 8.713 -0.325 RESID 92 (V): N 122.222 122.222 126.344 -4.122 RESID 92 (V): HA 4.385 4.385 3.966 0.419 RESID 92 (V): C 174.835 174.835 175.135 -0.300 RESID 92 (V): CA 61.066 61.066 61.711 -0.645 RESID 92 (V): CB 33.946 33.946 31.513 2.433 RESID 92 (V): H 8.790 8.790 8.960 -0.170 RESID 93 (L): N 128.617 128.617 130.682 -2.065 RESID 93 (L): HA 4.812 4.812 4.597 0.215 RESID 93 (L): C 176.540 176.540 176.417 0.123 RESID 93 (L): CA 53.148 53.148 53.866 -0.718 RESID 93 (L): CB 43.229 43.229 41.336 1.893 RESID 93 (L): H 8.980 8.980 8.943 0.037 RESID 94 (E): N 123.476 123.476 125.413 -1.937 RESID 94 (E): HA 3.821 3.821 4.090 -0.269 RESID 94 (E): C 175.408 175.408 176.270 -0.862 RESID 94 (E): CA 57.797 57.797 57.651 0.146 RESID 94 (E): CB 29.676 29.676 30.238 -0.562 RESID 94 (E): H 8.930 8.930 7.997 0.933 N HA C CA CB H RESID 9 (V): 6.380 -0.284 2.034 2.135 -1.416 0.341 RESID 10 (D): ----- -0.530 ----- 1.438 -1.864 ----- RESID 11 (D): ----- 0.129 0.867 -0.323 0.744 ----- RESID 12 (D): -2.813 -0.273 0.470 2.188 -3.055 0.353 RESID 13 (D): 1.208 0.307 1.647 -1.890 0.779 -0.230 RESID 14 (K): -2.684 -0.270 1.779 1.934 0.286 0.072 RESID 15 (M): -3.784 0.155 -0.737 -1.018 -0.554 -0.252 RESID 16 (G): -0.274 ----- 0.237 0.742 ----- -0.500 RESID 17 (G): 0.023 ----- -0.305 1.456 ----- 0.575 RESID 18 (P): ----- 0.048 0.606 -0.284 2.905 ----- RESID 19 (T): -1.859 0.047 0.608 -0.251 -0.654 0.118 RESID 20 (V): -3.636 0.040 -0.641 -0.922 1.484 -0.300 RESID 21 (L): -2.472 -0.125 -0.716 -0.086 -1.151 -0.430 RESID 22 (V): 0.432 -0.249 -0.531 0.188 1.863 -0.288 RESID 23 (K): -2.666 -0.003 0.252 -0.498 0.321 0.687 RESID 24 (R): -1.929 -0.132 -1.428 -0.849 -0.458 -0.045 RESID 25 (F): -1.008 0.183 -0.826 -0.473 1.014 -0.027 RESID 26 (Q): -1.655 -0.450 -0.588 0.479 -0.255 -0.381 RESID 27 (L): -1.665 0.173 0.756 -0.217 1.241 -0.694 RESID 28 (S): -3.185 0.156 -0.741 0.346 0.806 -0.864 RESID 29 (G): -1.408 ----- 0.471 -0.054 ----- -0.159 RESID 30 (N): -3.834 -0.223 -0.212 1.231 -0.152 1.375 RESID 31 (R): 0.919 -0.111 0.735 0.530 1.675 0.009 RESID 32 (Q): 4.227 -0.228 -0.689 0.507 -0.401 1.364 RESID 33 (F): -7.055 0.197 -0.190 -1.314 1.193 -0.828 RESID 34 (D): -0.192 -0.097 -1.699 -0.592 -0.174 -0.019 RESID 35 (D): -1.578 -0.161 -0.474 -1.758 -1.311 -0.264 RESID 36 (R): -2.217 -0.041 0.828 0.423 -0.602 -0.153 RESID 37 (R): 0.927 -0.024 -0.384 -0.940 0.386 -0.499 RESID 38 (L): -2.852 -0.101 -0.127 0.319 0.597 -0.208 RESID 39 (L): -3.857 0.019 2.136 0.124 0.376 0.560 RESID 40 (A): 0.203 0.027 0.318 0.058 -0.453 -0.348 RESID 41 (L): -3.177 0.075 0.777 -1.079 -0.023 -0.218 RESID 42 (L): 0.590 -0.176 0.515 1.506 3.436 -0.473 RESID 43 (H): -2.611 0.061 -0.871 0.485 1.835 -0.522 RESID 44 (D): -0.361 -0.108 0.726 0.032 -1.382 1.355 RESID 45 (L): -1.111 -0.496 -1.993 1.797 1.350 -0.256 RESID 46 (P): ----- -0.354 -0.634 1.944 -3.549 ----- RESID 47 (G): 2.868 ----- 0.429 -0.706 ----- 0.499 RESID 48 (Q): -0.255 -0.115 0.679 1.070 -1.475 0.342 RESID 49 (E): -1.422 0.126 0.383 -0.404 0.288 -0.420 RESID 50 (L): 0.437 0.054 -0.963 0.235 3.652 0.812 RESID 51 (N): -2.922 0.141 -0.716 -1.257 -0.364 0.595 RESID 52 (L): -1.517 -0.073 0.045 0.286 1.379 0.269 RESID 53 (S): 1.476 0.231 1.106 0.155 0.193 -0.206 RESID 54 (Q): 0.952 0.092 0.688 -0.246 1.239 0.049 RESID 55 (L): 1.383 0.229 -0.273 -0.127 0.306 -0.051 RESID 56 (H): 2.556 -0.017 2.217 1.009 0.608 -0.037 RESID 57 (A): 1.192 0.169 0.713 0.111 -0.445 -0.037 RESID 58 (A): 2.203 -0.153 -0.377 0.179 -0.832 -0.150 RESID 59 (A): -2.472 -0.337 0.181 0.492 -0.792 -0.176 RESID 60 (A): -1.233 0.135 -0.361 -0.173 -0.878 0.465 RESID 61 (R): -1.863 0.169 1.360 0.131 1.218 0.112 RESID 62 (I): -1.230 -0.258 0.307 -0.482 -1.453 0.010 RESID 63 (G): -1.036 ----- 0.416 0.510 ----- -0.467 RESID 64 (D): -0.271 -0.101 0.808 0.965 -0.909 0.919 RESID 65 (F): 0.195 0.187 -0.227 -0.180 0.508 -0.198 RESID 66 (Y): 0.654 -0.486 0.903 1.162 0.278 -0.421 RESID 67 (Q): -0.522 -0.443 1.260 0.607 -0.649 0.264 RESID 68 (E): 4.390 -0.014 1.014 -2.034 12.808 0.630 RESID 69 (K): 0.370 -0.019 -0.727 -0.403 -0.690 -0.086 RESID 70 (G): 0.501 ----- -0.448 0.493 ----- 0.164 RESID 71 (Y): 2.379 0.052 0.974 0.764 0.193 0.374 RESID 72 (V): -8.732 0.086 0.254 0.276 -0.155 -0.507 RESID 73 (L): 2.913 0.123 0.217 -0.137 0.122 1.025 RESID 74 (A): 0.048 -0.436 0.786 0.881 0.701 -0.074 RESID 75 (R): -4.563 0.028 -0.824 -0.818 -0.089 -0.417 RESID 76 (A): -5.909 0.124 0.459 -0.098 1.548 -0.164 RESID 77 (F): -0.829 -0.129 -1.213 0.125 -0.234 0.502 RESID 78 (L): -0.688 0.413 -1.159 -0.411 -0.703 0.191 RESID 79 (P): ----- 0.022 -0.195 -1.396 0.429 ----- RESID 80 (A): 1.788 0.609 1.272 -0.445 0.502 0.514 RESID 81 (Q): -3.067 1.203 -1.181 -1.208 4.395 -0.250 RESID 83 (I): ----- 0.299 -1.055 0.579 -1.060 ----- RESID 84 (Q): 2.443 -0.123 -0.096 5.527 8.362 0.258 RESID 85 (D): ----- 0.076 1.079 0.648 1.478 ----- RESID 86 (G): -2.189 ----- 1.179 0.779 ----- 0.284 RESID 87 (T): -1.769 -0.286 -0.522 -0.659 -0.810 0.154 RESID 88 (V): 6.177 -0.326 0.085 1.413 -0.330 -0.121 RESID 89 (R): 3.667 -0.207 -0.042 0.703 -1.363 1.038 RESID 90 (I): -1.870 0.058 0.037 0.208 -0.065 -0.507 RESID 91 (E): 0.250 0.017 -1.367 0.249 1.942 -0.325 RESID 92 (V): -4.122 0.419 -0.300 -0.645 2.433 -0.170 RESID 93 (L): -2.065 0.215 0.123 -0.718 1.893 0.037 RESID 94 (E): -1.937 -0.269 -0.862 0.146 -0.562 0.933 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 78 Average Difference: 0.751 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 93 Average Difference: -0.030 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 85 Average Difference: -0.109 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 86 Average Difference: -0.165 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 2.191 ppm Count: 79 Average Difference: -0.470 +/- 2.153 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 78 Average Difference: -0.058 +/- 0.499 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.567 0.070 RESID 8 (H): C 174.897 174.897 174.680 0.217 RESID 8 (H): CA 56.534 56.534 56.782 -0.248 RESID 8 (H): CB 31.030 31.030 31.991 -0.961 RESID 9 (V): N 121.834 121.834 118.722 3.112 RESID 9 (V): HA 4.111 4.111 4.098 0.013 RESID 9 (V): C 175.486 175.486 175.372 0.114 RESID 9 (V): CA 62.115 62.115 63.483 -1.368 RESID 9 (V): CB 33.036 33.036 34.591 -1.555 RESID 9 (V): H 7.998 7.998 8.884 -0.886 RESID 10 (D): HA 4.583 4.583 4.271 0.312 RESID 10 (D): CA 54.510 54.510 55.394 -0.884 RESID 10 (D): CB 41.545 41.545 40.020 1.525 RESID 11 (D): HA 4.583 4.583 4.788 -0.205 RESID 11 (D): C 176.012 176.012 174.363 1.649 RESID 11 (D): CA 54.692 54.692 53.572 1.119 RESID 11 (D): CB 41.545 41.545 41.614 -0.069 RESID 12 (D): N 120.751 120.751 119.568 1.183 RESID 12 (D): HA 4.581 4.581 4.707 -0.126 RESID 12 (D): C 176.385 176.385 175.156 1.229 RESID 12 (D): CA 54.695 54.695 53.669 1.026 RESID 12 (D): CB 41.363 41.363 43.965 -2.602 RESID 12 (D): H 8.249 8.249 7.758 0.491 RESID 13 (D): N 120.536 120.536 121.876 -1.340 RESID 13 (D): HA 4.576 4.576 4.460 0.116 RESID 13 (D): C 176.818 176.818 176.168 0.650 RESID 13 (D): CA 54.877 54.877 54.789 0.088 RESID 13 (D): CB 41.318 41.318 40.978 0.340 RESID 13 (D): H 8.291 8.291 8.572 -0.281 RESID 14 (K): N 120.496 120.496 128.435 -7.939 RESID 14 (K): HA 4.303 4.303 4.419 -0.116 RESID 14 (K): C 177.190 177.190 175.199 1.991 RESID 14 (K): CA 56.788 56.788 55.417 1.371 RESID 14 (K): CB 32.399 32.399 31.235 1.164 RESID 14 (K): H 8.181 8.181 8.475 -0.294 RESID 15 (M): N 119.518 119.518 121.533 -2.015 RESID 15 (M): HA 4.546 4.546 4.625 -0.079 RESID 15 (M): C 176.881 176.881 177.289 -0.408 RESID 15 (M): CA 55.696 55.696 56.471 -0.775 RESID 15 (M): CB 32.490 32.490 33.931 -1.440 RESID 15 (M): H 8.276 8.276 7.976 0.300 RESID 16 (G): N 109.506 109.506 108.053 1.453 RESID 16 (G): C 174.432 174.432 174.186 0.246 RESID 16 (G): CA 45.498 45.498 45.197 0.301 RESID 16 (G): H 8.373 8.373 8.371 0.002 RESID 17 (G): N 108.711 108.711 107.186 1.525 RESID 17 (G): C 171.409 171.409 171.845 -0.436 RESID 17 (G): CA 44.685 44.685 44.343 0.342 RESID 17 (G): H 8.116 8.116 7.428 0.688 RESID 18 (P): HA 4.744 4.744 4.491 0.253 RESID 18 (P): C 176.462 176.462 177.289 -0.827 RESID 18 (P): CA 62.795 62.795 62.768 0.027 RESID 18 (P): CB 35.220 35.220 32.409 2.811 RESID 19 (T): N 111.524 111.524 112.699 -1.175 RESID 19 (T): HA 4.744 4.744 4.509 0.235 RESID 19 (T): C 173.827 173.827 174.459 -0.632 RESID 19 (T): CA 59.988 59.988 61.467 -1.479 RESID 19 (T): CB 71.622 71.622 69.705 1.917 RESID 19 (T): H 8.229 8.229 8.406 -0.177 RESID 20 (V): N 119.259 119.259 125.478 -6.219 RESID 20 (V): HA 4.378 4.378 4.339 0.039 RESID 20 (V): C 173.718 173.718 174.914 -1.196 RESID 20 (V): CA 59.714 59.714 61.119 -1.405 RESID 20 (V): CB 35.482 35.482 34.188 1.294 RESID 20 (V): H 8.740 8.740 9.042 -0.302 RESID 21 (L): N 127.557 127.557 130.705 -3.148 RESID 21 (L): HA 4.427 4.427 4.495 -0.068 RESID 21 (L): C 175.362 175.362 175.554 -0.192 RESID 21 (L): CA 54.604 54.604 55.343 -0.739 RESID 21 (L): CB 40.720 40.720 42.127 -1.407 RESID 21 (L): H 8.229 8.229 8.704 -0.475 RESID 22 (V): N 128.501 128.501 126.626 1.875 RESID 22 (V): HA 3.648 3.648 4.131 -0.483 RESID 22 (V): C 175.346 175.346 175.404 -0.058 RESID 22 (V): CA 63.146 63.146 61.827 1.319 RESID 22 (V): CB 32.151 32.151 32.221 -0.070 RESID 22 (V): H 8.132 8.132 8.375 -0.243 RESID 23 (K): N 127.302 127.302 127.892 -0.590 RESID 23 (K): HA 4.420 4.420 4.573 -0.153 RESID 23 (K): C 176.385 176.385 175.818 0.567 RESID 23 (K): CA 56.975 56.975 56.600 0.375 RESID 23 (K): CB 34.150 34.150 34.837 -0.687 RESID 23 (K): H 9.694 9.694 9.101 0.594 RESID 24 (R): N 114.443 114.443 117.047 -2.604 RESID 24 (R): HA 4.468 4.468 4.611 -0.143 RESID 24 (R): C 172.401 172.401 173.741 -1.340 RESID 24 (R): CA 54.596 54.596 55.514 -0.918 RESID 24 (R): CB 32.125 32.125 32.623 -0.498 RESID 24 (R): H 7.735 7.735 8.040 -0.305 RESID 25 (F): N 117.669 117.669 119.200 -1.531 RESID 25 (F): HA 5.561 5.561 5.383 0.178 RESID 25 (F): C 174.618 174.618 175.635 -1.017 RESID 25 (F): CA 56.333 56.333 56.798 -0.465 RESID 25 (F): CB 42.319 42.319 41.062 1.257 RESID 25 (F): H 8.550 8.550 8.637 -0.087 RESID 26 (Q): N 121.215 121.215 122.161 -0.946 RESID 26 (Q): HA 4.576 4.576 4.902 -0.326 RESID 26 (Q): C 173.904 173.904 174.387 -0.483 RESID 26 (Q): CA 54.695 54.695 54.492 0.203 RESID 26 (Q): CB 32.077 32.077 32.493 -0.416 RESID 26 (Q): H 8.926 8.926 9.234 -0.308 RESID 27 (L): N 126.971 126.971 127.965 -0.994 RESID 27 (L): HA 5.285 5.285 5.434 -0.149 RESID 27 (L): C 177.098 177.098 176.477 0.621 RESID 27 (L): CA 53.512 53.512 53.374 0.138 RESID 27 (L): CB 44.048 44.048 43.410 0.638 RESID 27 (L): H 8.906 8.906 9.650 -0.744 RESID 28 (S): N 114.562 114.562 117.007 -2.445 RESID 28 (S): HA 4.866 4.866 4.696 0.170 RESID 28 (S): C 173.811 173.811 174.606 -0.795 RESID 28 (S): CA 57.249 57.249 56.788 0.461 RESID 28 (S): CB 65.161 65.161 64.784 0.377 RESID 28 (S): H 8.114 8.114 8.939 -0.825 RESID 29 (G): N 112.273 112.273 113.859 -1.586 RESID 29 (G): C 173.548 173.548 173.394 0.154 RESID 29 (G): CA 45.235 45.235 45.202 0.033 RESID 29 (G): H 8.714 8.714 8.950 -0.236 RESID 30 (N): N 114.106 114.106 118.057 -3.951 RESID 30 (N): HA 4.536 4.536 4.654 -0.118 RESID 30 (N): C 174.804 174.804 174.191 0.613 RESID 30 (N): CA 53.876 53.876 53.409 0.467 RESID 30 (N): CB 37.495 37.495 38.425 -0.930 RESID 30 (N): H 9.436 9.436 8.029 1.407 RESID 31 (R): N 124.382 124.382 123.387 0.995 RESID 31 (R): HA 4.408 4.408 4.525 -0.117 RESID 31 (R): C 177.656 177.656 177.274 0.382 RESID 31 (R): CA 57.066 57.066 57.014 0.052 RESID 31 (R): CB 32.689 32.689 31.988 0.701 RESID 31 (R): H 9.427 9.427 9.428 -0.001 RESID 32 (Q): N 122.307 122.307 118.233 4.074 RESID 32 (Q): HA 3.804 3.804 3.937 -0.133 RESID 32 (Q): C 175.005 175.005 176.300 -1.295 RESID 32 (Q): CA 57.243 57.243 57.528 -0.285 RESID 32 (Q): CB 28.850 28.850 29.087 -0.237 RESID 32 (Q): H 10.333 10.333 8.979 1.354 RESID 33 (F): N 110.633 110.633 116.939 -6.306 RESID 33 (F): HA 4.815 4.815 4.654 0.161 RESID 33 (F): C 174.215 174.215 174.305 -0.090 RESID 33 (F): CA 55.514 55.514 56.438 -0.924 RESID 33 (F): CB 43.006 43.006 41.814 1.192 RESID 33 (F): H 6.698 6.698 7.603 -0.905 RESID 34 (D): N 120.588 120.588 120.008 0.580 RESID 34 (D): HA 4.547 4.547 4.670 -0.123 RESID 34 (D): C 175.253 175.253 176.885 -1.632 RESID 34 (D): CA 52.684 52.684 52.672 0.012 RESID 34 (D): CB 42.276 42.276 43.025 -0.749 RESID 34 (D): H 8.477 8.477 8.295 0.182 RESID 35 (D): N 118.353 118.353 120.705 -2.352 RESID 35 (D): HA 4.022 4.022 4.272 -0.250 RESID 35 (D): C 177.826 177.826 178.335 -0.509 RESID 35 (D): CA 57.607 57.607 59.130 -1.523 RESID 35 (D): CB 39.771 39.771 40.861 -1.089 RESID 35 (D): H 8.507 8.507 8.852 -0.345 RESID 36 (R): N 117.028 117.028 118.616 -1.588 RESID 36 (R): HA 3.873 3.873 3.998 -0.125 RESID 36 (R): C 179.206 179.206 178.854 0.352 RESID 36 (R): CA 59.610 59.610 58.981 0.629 RESID 36 (R): CB 29.422 29.422 30.234 -0.812 RESID 36 (R): H 8.111 8.111 7.909 0.202 RESID 37 (R): N 119.265 119.265 119.756 -0.491 RESID 37 (R): HA 4.020 4.020 4.142 -0.122 RESID 37 (R): C 177.950 177.950 178.037 -0.087 RESID 37 (R): CA 57.698 57.698 58.086 -0.388 RESID 37 (R): CB 30.124 30.124 29.648 0.476 RESID 37 (R): H 7.826 7.826 7.682 0.144 RESID 38 (L): N 115.462 115.462 119.086 -3.624 RESID 38 (L): HA 3.819 3.819 3.914 -0.095 RESID 38 (L): C 179.067 179.067 179.392 -0.325 RESID 38 (L): CA 56.333 56.333 56.222 0.111 RESID 38 (L): CB 42.046 42.046 41.206 0.840 RESID 38 (L): H 7.365 7.365 7.863 -0.498 RESID 39 (L): N 117.922 117.922 121.112 -3.190 RESID 39 (L): HA 3.823 3.823 3.847 -0.024 RESID 39 (L): C 181.051 181.051 178.848 2.203 RESID 39 (L): CA 57.607 57.607 57.572 0.035 RESID 39 (L): CB 41.089 41.089 40.641 0.448 RESID 39 (L): H 9.081 9.081 8.681 0.400 RESID 40 (A): N 121.136 121.136 120.465 0.671 RESID 40 (A): HA 4.077 4.077 4.043 0.034 RESID 40 (A): C 180.059 180.059 179.615 0.444 RESID 40 (A): CA 54.514 54.514 54.379 0.135 RESID 40 (A): CB 17.716 17.716 18.179 -0.463 RESID 40 (A): H 7.266 7.266 7.446 -0.179 RESID 41 (L): N 115.253 115.253 117.966 -2.713 RESID 41 (L): HA 4.128 4.128 4.076 0.052 RESID 41 (L): C 177.966 177.966 177.125 0.841 RESID 41 (L): CA 55.971 55.971 57.122 -1.151 RESID 41 (L): CB 42.093 42.093 42.209 -0.116 RESID 41 (L): H 7.215 7.215 7.493 -0.278 RESID 42 (L): N 116.365 116.365 115.706 0.659 RESID 42 (L): HA 4.298 4.298 4.466 -0.168 RESID 42 (L): C 177.842 177.842 177.629 0.213 RESID 42 (L): CA 53.232 53.232 51.584 1.648 RESID 42 (L): CB 41.955 41.955 38.550 3.405 RESID 42 (L): H 7.392 7.392 7.621 -0.229 RESID 43 (H): N 117.222 117.222 119.279 -2.057 RESID 43 (H): HA 4.279 4.279 4.247 0.032 RESID 43 (H): C 174.494 174.494 175.364 -0.870 RESID 43 (H): CA 59.428 59.428 58.809 0.619 RESID 43 (H): CB 31.216 31.216 29.403 1.813 RESID 43 (H): H 7.012 7.012 7.523 -0.511 RESID 44 (D): N 116.296 116.296 116.693 -0.397 RESID 44 (D): HA 4.338 4.338 4.393 -0.055 RESID 44 (D): C 176.385 176.385 175.984 0.401 RESID 44 (D): CA 53.785 53.785 53.805 -0.020 RESID 44 (D): CB 38.989 38.989 40.618 -1.629 RESID 44 (D): H 9.235 9.235 7.888 1.347 RESID 45 (L): N 119.937 119.937 121.696 -1.759 RESID 45 (L): HA 4.212 4.212 4.573 -0.361 RESID 45 (L): C 173.563 173.563 175.777 -2.214 RESID 45 (L): CA 57.881 57.881 56.767 1.113 RESID 45 (L): CB 41.955 41.955 40.278 1.677 RESID 45 (L): H 7.866 7.866 8.128 -0.262 RESID 46 (P): HA 3.992 3.992 4.325 -0.333 RESID 46 (P): C 177.160 177.160 177.551 -0.391 RESID 46 (P): CA 65.036 65.036 63.229 1.807 RESID 46 (P): CB 29.032 29.032 32.423 -3.391 RESID 47 (G): N 111.431 111.431 110.662 0.769 RESID 47 (G): C 173.827 173.827 174.229 -0.402 RESID 47 (G): CA 44.685 44.685 44.930 -0.245 RESID 47 (G): H 9.411 9.411 8.827 0.584 RESID 48 (Q): N 117.897 117.897 119.273 -1.376 RESID 48 (Q): HA 4.507 4.507 4.640 -0.133 RESID 48 (Q): C 174.525 174.525 174.093 0.432 RESID 48 (Q): CA 54.695 54.695 53.469 1.226 RESID 48 (Q): CB 31.034 31.034 31.655 -0.621 RESID 48 (Q): H 7.871 7.871 7.547 0.324 RESID 49 (E): N 120.443 120.443 120.665 -0.222 RESID 49 (E): HA 4.815 4.815 4.543 0.272 RESID 49 (E): C 175.672 175.672 175.498 0.174 RESID 49 (E): CA 55.423 55.423 55.448 -0.025 RESID 49 (E): CB 30.224 30.224 30.326 -0.102 RESID 49 (E): H 8.369 8.369 8.676 -0.307 RESID 50 (L): N 125.608 125.608 126.263 -0.655 RESID 50 (L): HA 5.010 5.010 4.699 0.311 RESID 50 (L): C 176.338 176.338 177.243 -0.905 RESID 50 (L): CA 53.232 53.232 52.617 0.615 RESID 50 (L): CB 45.413 45.413 41.631 3.782 RESID 50 (L): H 8.663 8.663 8.633 0.029 RESID 51 (N): N 118.769 118.769 122.591 -3.822 RESID 51 (N): HA 5.183 5.183 5.083 0.100 RESID 51 (N): C 176.013 176.013 176.533 -0.520 RESID 51 (N): CA 50.600 50.600 52.211 -1.611 RESID 51 (N): CB 39.407 39.407 40.038 -0.631 RESID 51 (N): H 8.897 8.897 9.535 -0.638 RESID 52 (L): N 118.818 118.818 119.712 -0.894 RESID 52 (L): HA 4.041 4.041 4.032 0.009 RESID 52 (L): C 179.036 179.036 178.766 0.270 RESID 52 (L): CA 58.609 58.609 58.353 0.256 RESID 52 (L): CB 41.773 41.773 40.762 1.011 RESID 52 (L): H 8.585 8.585 8.666 -0.081 RESID 53 (S): N 115.007 115.007 114.229 0.778 RESID 53 (S): HA 4.358 4.358 3.986 0.372 RESID 53 (S): C 178.307 178.307 177.055 1.252 RESID 53 (S): CA 62.270 62.270 61.212 1.058 RESID 53 (S): CB 62.340 62.340 62.937 -0.597 RESID 53 (S): H 8.385 8.385 8.569 -0.184 RESID 54 (Q): N 122.316 122.316 120.837 1.479 RESID 54 (Q): HA 4.219 4.219 4.028 0.191 RESID 54 (Q): C 179.361 179.361 178.365 0.996 RESID 54 (Q): CA 58.618 58.618 58.177 0.441 RESID 54 (Q): CB 29.942 29.942 28.710 1.232 RESID 54 (Q): H 8.478 8.478 7.632 0.846 RESID 55 (L): N 122.348 122.348 120.589 1.759 RESID 55 (L): HA 4.209 4.209 3.959 0.250 RESID 55 (L): C 178.989 178.989 179.046 -0.057 RESID 55 (L): CA 57.972 57.972 58.188 -0.216 RESID 55 (L): CB 41.910 41.910 41.884 0.026 RESID 55 (L): H 8.354 8.354 8.187 0.167 RESID 56 (H): N 119.481 119.481 114.864 4.617 RESID 56 (H): HA 4.358 4.358 4.524 -0.166 RESID 56 (H): C 179.671 179.671 176.989 2.682 RESID 56 (H): CA 60.757 60.757 58.068 2.689 RESID 56 (H): CB 30.670 30.670 28.849 1.821 RESID 56 (H): H 8.592 8.592 7.971 0.621 RESID 57 (A): N 122.582 122.582 122.025 0.557 RESID 57 (A): HA 4.289 4.289 4.037 0.252 RESID 57 (A): C 179.919 179.919 179.153 0.766 RESID 57 (A): CA 54.877 54.877 54.711 0.166 RESID 57 (A): CB 17.716 17.716 17.746 -0.030 RESID 57 (A): H 8.091 8.091 7.604 0.487 RESID 58 (A): N 122.641 122.641 121.110 1.531 RESID 58 (A): HA 3.812 3.812 3.908 -0.096 RESID 58 (A): C 178.570 178.570 178.992 -0.422 RESID 58 (A): CA 55.149 55.149 54.938 0.211 RESID 58 (A): CB 17.677 17.677 18.408 -0.731 RESID 58 (A): H 7.835 7.835 7.774 0.061 RESID 59 (A): N 117.349 117.349 120.224 -2.875 RESID 59 (A): HA 3.802 3.802 4.091 -0.289 RESID 59 (A): C 179.360 179.360 179.452 -0.092 RESID 59 (A): CA 55.149 55.149 54.658 0.491 RESID 59 (A): CB 17.509 17.509 18.375 -0.866 RESID 59 (A): H 7.390 7.390 7.573 -0.183 RESID 60 (A): N 119.393 119.393 121.647 -2.254 RESID 60 (A): HA 4.279 4.279 4.085 0.194 RESID 60 (A): C 179.315 179.315 179.593 -0.278 RESID 60 (A): CA 54.644 54.644 54.830 -0.186 RESID 60 (A): CB 17.625 17.625 18.432 -0.807 RESID 60 (A): H 7.944 7.944 7.974 -0.030 RESID 61 (R): N 116.621 116.621 118.745 -2.124 RESID 61 (R): HA 4.229 4.229 4.018 0.211 RESID 61 (R): C 180.214 180.214 178.905 1.309 RESID 61 (R): CA 59.519 59.519 59.671 -0.152 RESID 61 (R): CB 31.216 31.216 30.089 1.127 RESID 61 (R): H 7.739 7.739 7.951 -0.212 RESID 62 (I): N 117.642 117.642 118.423 -0.781 RESID 62 (I): HA 3.742 3.742 3.991 -0.249 RESID 62 (I): C 178.214 178.214 177.946 0.268 RESID 62 (I): CA 63.705 63.705 64.080 -0.375 RESID 62 (I): CB 36.221 36.221 37.587 -1.366 RESID 62 (I): H 7.315 7.315 7.225 0.090 RESID 63 (G): N 107.326 107.326 108.938 -1.612 RESID 63 (G): C 176.152 176.152 175.652 0.500 RESID 63 (G): CA 47.975 47.975 47.648 0.327 RESID 63 (G): H 7.862 7.862 8.501 -0.639 RESID 64 (D): N 121.729 121.729 122.448 -0.719 RESID 64 (D): HA 4.447 4.447 4.473 -0.026 RESID 64 (D): C 178.338 178.338 177.889 0.449 RESID 64 (D): CA 57.516 57.516 57.141 0.375 RESID 64 (D): CB 40.135 40.135 40.948 -0.813 RESID 64 (D): H 8.899 8.899 8.274 0.625 RESID 65 (F): N 122.347 122.347 121.465 0.882 RESID 65 (F): HA 4.259 4.259 4.046 0.213 RESID 65 (F): C 176.989 176.989 177.301 -0.312 RESID 65 (F): CA 61.357 61.357 61.825 -0.468 RESID 65 (F): CB 39.589 39.589 39.125 0.464 RESID 65 (F): H 7.662 7.662 7.799 -0.137 RESID 66 (Y): N 117.664 117.664 117.905 -0.241 RESID 66 (Y): HA 3.752 3.752 4.241 -0.489 RESID 66 (Y): C 179.253 179.253 178.381 0.872 RESID 66 (Y): CA 63.822 63.822 62.658 1.164 RESID 66 (Y): CB 38.532 38.532 38.328 0.204 RESID 66 (Y): H 8.105 8.105 8.525 -0.420 RESID 67 (Q): N 117.372 117.372 117.640 -0.268 RESID 67 (Q): HA 3.752 3.752 4.122 -0.370 RESID 67 (Q): C 180.322 180.322 178.876 1.446 RESID 67 (Q): CA 59.714 59.714 59.024 0.690 RESID 67 (Q): CB 27.759 27.759 28.390 -0.631 RESID 67 (Q): H 8.263 8.263 8.115 0.148 RESID 68 (E): N 122.805 122.805 119.292 3.513 RESID 68 (E): HA 4.130 4.130 4.084 0.046 RESID 68 (E): C 178.400 178.400 177.502 0.898 RESID 68 (E): CA 56.062 56.062 58.545 -2.483 RESID 68 (E): CB 41.955 41.955 29.338 12.617 RESID 68 (E): H 8.525 8.525 8.232 0.293 RESID 69 (K): N 116.254 116.254 116.653 -0.399 RESID 69 (K): HA 4.223 4.223 4.183 0.040 RESID 69 (K): C 176.090 176.090 176.318 -0.228 RESID 69 (K): CA 54.692 54.692 55.393 -0.701 RESID 69 (K): CB 31.685 31.685 32.290 -0.605 RESID 69 (K): H 7.413 7.413 7.455 -0.042 RESID 70 (G): N 105.876 105.876 106.262 -0.386 RESID 70 (G): C 174.602 174.602 174.786 -0.184 RESID 70 (G): CA 45.197 45.197 44.890 0.307 RESID 70 (G): H 7.770 7.770 7.871 -0.101 RESID 71 (Y): N 124.341 124.341 121.703 2.638 RESID 71 (Y): HA 4.795 4.795 4.669 0.126 RESID 71 (Y): C 177.082 177.082 176.073 1.009 RESID 71 (Y): CA 57.431 57.431 56.610 0.821 RESID 71 (Y): CB 36.524 36.524 36.188 0.336 RESID 71 (Y): H 8.387 8.387 7.965 0.422 RESID 72 (V): N 113.636 113.636 122.359 -8.723 RESID 72 (V): HA 4.010 4.010 3.893 0.117 RESID 72 (V): C 176.989 176.989 176.872 0.117 RESID 72 (V): CA 64.251 64.251 64.484 -0.233 RESID 72 (V): CB 31.440 31.440 31.825 -0.385 RESID 72 (V): H 7.239 7.239 7.770 -0.531 RESID 73 (L): N 120.170 120.170 117.610 2.560 RESID 73 (L): HA 4.487 4.487 4.343 0.144 RESID 73 (L): C 176.927 176.927 175.597 1.330 RESID 73 (L): CA 54.474 54.474 54.774 -0.300 RESID 73 (L): CB 41.819 41.819 42.088 -0.269 RESID 73 (L): H 8.765 8.765 8.152 0.613 RESID 74 (A): N 122.084 122.084 121.331 0.753 RESID 74 (A): HA 4.537 4.537 5.203 -0.666 RESID 74 (A): C 177.516 177.516 176.709 0.807 RESID 74 (A): CA 52.329 52.329 51.161 1.168 RESID 74 (A): CB 21.065 21.065 20.602 0.463 RESID 74 (A): H 7.322 7.322 7.447 -0.125 RESID 75 (R): N 118.061 118.061 120.708 -2.647 RESID 75 (R): HA 4.606 4.606 4.756 -0.150 RESID 75 (R): C 173.036 173.036 173.852 -0.816 RESID 75 (R): CA 54.604 54.604 53.718 0.886 RESID 75 (R): CB 34.037 34.037 35.388 -1.351 RESID 75 (R): H 8.521 8.521 8.771 -0.250 RESID 76 (A): N 122.847 122.847 121.946 0.901 RESID 76 (A): HA 5.533 5.533 5.250 0.283 RESID 76 (A): C 176.028 176.028 175.262 0.766 RESID 76 (A): CA 50.219 50.219 50.590 -0.371 RESID 76 (A): CB 22.464 22.464 22.077 0.387 RESID 76 (A): H 8.553 8.553 8.579 -0.026 RESID 77 (F): N 117.410 117.410 118.220 -0.810 RESID 77 (F): HA 4.922 4.922 5.117 -0.195 RESID 77 (F): C 172.091 172.091 173.368 -1.277 RESID 77 (F): CA 55.697 55.697 55.591 0.106 RESID 77 (F): CB 41.637 41.637 42.053 -0.416 RESID 77 (F): H 9.079 9.079 8.738 0.341 RESID 78 (L): N 123.541 123.541 124.951 -1.410 RESID 78 (L): HA 5.023 5.023 4.776 0.247 RESID 78 (L): C 174.494 174.494 175.347 -0.853 RESID 78 (L): CA 51.328 51.328 50.965 0.363 RESID 78 (L): CB 42.774 42.774 43.603 -0.830 RESID 78 (L): H 9.031 9.031 8.730 0.301 RESID 79 (P): HA 4.661 4.661 4.579 0.082 RESID 79 (P): C 176.239 176.239 176.320 -0.081 RESID 79 (P): CA 62.067 62.067 63.103 -1.036 RESID 79 (P): CB 32.672 32.672 32.134 0.538 RESID 80 (A): N 124.122 124.122 126.684 -2.562 RESID 80 (A): HA 4.379 4.379 4.313 0.066 RESID 80 (A): C 177.807 177.807 177.779 0.028 RESID 80 (A): CA 53.291 53.291 52.752 0.540 RESID 80 (A): CB 17.692 17.692 18.992 -1.300 RESID 80 (A): H 8.488 8.488 8.409 0.079 RESID 81 (Q): N 118.018 118.018 119.466 -1.448 RESID 81 (Q): HA 5.234 5.234 4.240 0.994 RESID 81 (Q): C 173.284 173.284 175.477 -2.193 RESID 81 (Q): CA 55.332 55.332 55.883 -0.551 RESID 81 (Q): CB 31.580 31.580 28.000 3.580 RESID 81 (Q): H 8.157 8.157 7.787 0.370 RESID 83 (I): HA 4.121 4.121 4.103 0.018 RESID 83 (I): C 175.873 175.873 176.819 -0.946 RESID 83 (I): CA 62.249 62.249 61.775 0.474 RESID 83 (I): CB 37.495 37.495 38.649 -1.154 RESID 84 (Q): N 126.522 126.522 124.829 1.693 RESID 84 (Q): HA 4.111 4.111 4.452 -0.341 RESID 84 (Q): C 176.028 176.028 174.561 1.467 RESID 84 (Q): CA 61.521 61.521 54.983 6.538 RESID 84 (Q): CB 37.464 37.464 30.213 7.251 RESID 84 (Q): H 8.679 8.679 8.434 0.245 RESID 85 (D): HA 4.488 4.488 4.565 -0.077 RESID 85 (D): C 176.709 176.709 176.956 -0.247 RESID 85 (D): CA 54.513 54.513 53.070 1.443 RESID 85 (D): CB 40.643 40.643 43.120 -2.477 RESID 86 (G): N 104.397 104.397 111.745 -7.348 RESID 86 (G): C 174.308 174.308 174.326 -0.018 RESID 86 (G): CA 46.323 46.323 46.347 -0.024 RESID 86 (G): H 8.310 8.310 8.990 -0.680 RESID 87 (T): N 119.045 119.045 121.521 -2.476 RESID 87 (T): HA 4.670 4.670 5.174 -0.504 RESID 87 (T): C 172.943 172.943 174.231 -1.288 RESID 87 (T): CA 61.905 61.905 63.125 -1.220 RESID 87 (T): CB 68.779 68.779 69.749 -0.970 RESID 87 (T): H 7.877 7.877 7.779 0.098 RESID 88 (V): N 127.859 127.859 120.959 6.900 RESID 88 (V): HA 4.110 4.110 4.556 -0.446 RESID 88 (V): C 174.463 174.463 174.182 0.281 RESID 88 (V): CA 61.157 61.157 59.638 1.519 RESID 88 (V): CB 33.237 33.237 34.574 -1.337 RESID 88 (V): H 8.241 8.241 8.449 -0.208 RESID 89 (R): N 129.825 129.825 127.313 2.512 RESID 89 (R): HA 5.234 5.234 5.375 -0.141 RESID 89 (R): C 175.470 175.470 175.731 -0.261 RESID 89 (R): CA 55.357 55.357 54.907 0.450 RESID 89 (R): CB 31.594 31.594 32.051 -0.457 RESID 89 (R): H 9.541 9.541 8.532 1.009 RESID 90 (I): N 123.428 123.428 127.361 -3.933 RESID 90 (I): HA 4.299 4.299 4.229 0.070 RESID 90 (I): C 174.106 174.106 174.283 -0.177 RESID 90 (I): CA 60.444 60.444 60.381 0.063 RESID 90 (I): CB 41.390 41.390 41.216 0.174 RESID 90 (I): H 8.641 8.641 9.159 -0.518 RESID 91 (E): N 126.760 126.760 126.847 -0.087 RESID 91 (E): HA 4.903 4.903 4.894 0.009 RESID 91 (E): C 174.246 174.246 175.434 -1.188 RESID 91 (E): CA 54.422 54.422 54.886 -0.464 RESID 91 (E): CB 32.035 32.035 30.962 1.073 RESID 91 (E): H 8.388 8.388 8.625 -0.237 RESID 92 (V): N 122.222 122.222 124.151 -1.929 RESID 92 (V): HA 4.385 4.385 4.122 0.263 RESID 92 (V): C 174.835 174.835 174.354 0.481 RESID 92 (V): CA 61.066 61.066 61.172 -0.106 RESID 92 (V): CB 33.946 33.946 32.250 1.696 RESID 92 (V): H 8.790 8.790 8.994 -0.204 RESID 93 (L): N 128.617 128.617 129.577 -0.960 RESID 93 (L): HA 4.812 4.812 4.759 0.053 RESID 93 (L): C 176.540 176.540 175.635 0.905 RESID 93 (L): CA 53.148 53.148 53.529 -0.381 RESID 93 (L): CB 43.229 43.229 43.172 0.057 RESID 93 (L): H 8.980 8.980 9.191 -0.211 RESID 94 (E): N 123.476 123.476 127.352 -3.876 RESID 94 (E): HA 3.821 3.821 4.318 -0.497 RESID 94 (E): C 175.408 175.408 176.132 -0.724 RESID 94 (E): CA 57.797 57.797 55.886 1.911 RESID 94 (E): CB 29.676 29.676 29.164 0.512 RESID 94 (E): H 8.930 8.930 8.762 0.168 N HA C CA CB H RESID 9 (V): 3.112 0.013 0.114 -1.368 -1.555 -0.886 RESID 10 (D): ----- 0.312 ----- -0.884 1.525 ----- RESID 11 (D): ----- -0.205 1.649 1.119 -0.069 ----- RESID 12 (D): 1.183 -0.126 1.229 1.026 -2.602 0.491 RESID 13 (D): -1.340 0.116 0.650 0.088 0.340 -0.281 RESID 14 (K): -7.939 -0.116 1.991 1.371 1.164 -0.294 RESID 15 (M): -2.015 -0.079 -0.408 -0.775 -1.440 0.300 RESID 16 (G): 1.453 ----- 0.246 0.301 ----- 0.002 RESID 17 (G): 1.525 ----- -0.436 0.342 ----- 0.688 RESID 18 (P): ----- 0.253 -0.827 0.027 2.811 ----- RESID 19 (T): -1.175 0.235 -0.632 -1.479 1.917 -0.177 RESID 20 (V): -6.219 0.039 -1.196 -1.405 1.294 -0.302 RESID 21 (L): -3.148 -0.068 -0.192 -0.739 -1.407 -0.475 RESID 22 (V): 1.875 -0.483 -0.058 1.319 -0.070 -0.243 RESID 23 (K): -0.590 -0.153 0.567 0.375 -0.687 0.594 RESID 24 (R): -2.604 -0.143 -1.340 -0.918 -0.498 -0.305 RESID 25 (F): -1.531 0.178 -1.017 -0.465 1.257 -0.087 RESID 26 (Q): -0.946 -0.326 -0.483 0.203 -0.416 -0.308 RESID 27 (L): -0.994 -0.149 0.621 0.138 0.638 -0.744 RESID 28 (S): -2.445 0.170 -0.795 0.461 0.377 -0.825 RESID 29 (G): -1.586 ----- 0.154 0.033 ----- -0.236 RESID 30 (N): -3.951 -0.118 0.613 0.467 -0.930 1.407 RESID 31 (R): 0.995 -0.117 0.382 0.052 0.701 -0.001 RESID 32 (Q): 4.074 -0.133 -1.295 -0.285 -0.237 1.354 RESID 33 (F): -6.306 0.161 -0.090 -0.924 1.192 -0.905 RESID 34 (D): 0.580 -0.123 -1.632 0.012 -0.749 0.182 RESID 35 (D): -2.352 -0.250 -0.509 -1.523 -1.089 -0.345 RESID 36 (R): -1.588 -0.125 0.352 0.629 -0.812 0.202 RESID 37 (R): -0.491 -0.122 -0.087 -0.388 0.476 0.144 RESID 38 (L): -3.624 -0.095 -0.325 0.111 0.840 -0.498 RESID 39 (L): -3.190 -0.024 2.203 0.035 0.448 0.400 RESID 40 (A): 0.671 0.034 0.444 0.135 -0.463 -0.179 RESID 41 (L): -2.713 0.052 0.841 -1.151 -0.116 -0.278 RESID 42 (L): 0.659 -0.168 0.213 1.648 3.405 -0.229 RESID 43 (H): -2.057 0.032 -0.870 0.619 1.813 -0.511 RESID 44 (D): -0.397 -0.055 0.401 -0.020 -1.629 1.347 RESID 45 (L): -1.759 -0.361 -2.214 1.113 1.677 -0.262 RESID 46 (P): ----- -0.333 -0.391 1.807 -3.391 ----- RESID 47 (G): 0.769 ----- -0.402 -0.245 ----- 0.584 RESID 48 (Q): -1.376 -0.133 0.432 1.226 -0.621 0.324 RESID 49 (E): -0.222 0.272 0.174 -0.025 -0.102 -0.307 RESID 50 (L): -0.655 0.311 -0.905 0.615 3.782 0.029 RESID 51 (N): -3.822 0.100 -0.520 -1.611 -0.631 -0.638 RESID 52 (L): -0.894 0.009 0.270 0.256 1.011 -0.081 RESID 53 (S): 0.778 0.372 1.252 1.058 -0.597 -0.184 RESID 54 (Q): 1.479 0.191 0.996 0.441 1.232 0.846 RESID 55 (L): 1.759 0.250 -0.057 -0.216 0.026 0.167 RESID 56 (H): 4.617 -0.166 2.682 2.689 1.821 0.621 RESID 57 (A): 0.557 0.252 0.766 0.166 -0.030 0.487 RESID 58 (A): 1.531 -0.096 -0.422 0.211 -0.731 0.061 RESID 59 (A): -2.875 -0.289 -0.092 0.491 -0.866 -0.183 RESID 60 (A): -2.254 0.194 -0.278 -0.186 -0.807 -0.030 RESID 61 (R): -2.124 0.211 1.309 -0.152 1.127 -0.212 RESID 62 (I): -0.781 -0.249 0.268 -0.375 -1.366 0.090 RESID 63 (G): -1.612 ----- 0.500 0.327 ----- -0.639 RESID 64 (D): -0.719 -0.026 0.449 0.375 -0.813 0.625 RESID 65 (F): 0.882 0.213 -0.312 -0.468 0.464 -0.137 RESID 66 (Y): -0.241 -0.489 0.872 1.164 0.204 -0.420 RESID 67 (Q): -0.268 -0.370 1.446 0.690 -0.631 0.148 RESID 68 (E): 3.513 0.046 0.898 -2.483 12.617 0.293 RESID 69 (K): -0.399 0.040 -0.228 -0.701 -0.605 -0.042 RESID 70 (G): -0.386 ----- -0.184 0.307 ----- -0.101 RESID 71 (Y): 2.638 0.126 1.009 0.821 0.336 0.422 RESID 72 (V): -8.723 0.117 0.117 -0.233 -0.385 -0.531 RESID 73 (L): 2.560 0.144 1.330 -0.300 -0.269 0.613 RESID 74 (A): 0.753 -0.666 0.807 1.168 0.463 -0.125 RESID 75 (R): -2.647 -0.150 -0.816 0.886 -1.351 -0.250 RESID 76 (A): 0.901 0.283 0.766 -0.371 0.387 -0.026 RESID 77 (F): -0.810 -0.195 -1.277 0.106 -0.416 0.341 RESID 78 (L): -1.410 0.247 -0.853 0.363 -0.830 0.301 RESID 79 (P): ----- 0.082 -0.081 -1.036 0.538 ----- RESID 80 (A): -2.562 0.066 0.028 0.540 -1.300 0.079 RESID 81 (Q): -1.448 0.994 -2.193 -0.551 3.580 0.370 RESID 83 (I): ----- 0.018 -0.946 0.474 -1.154 ----- RESID 84 (Q): 1.693 -0.341 1.467 6.538 7.251 0.245 RESID 85 (D): ----- -0.077 -0.247 1.443 -2.477 ----- RESID 86 (G): -7.348 ----- -0.018 -0.024 ----- -0.680 RESID 87 (T): -2.476 -0.504 -1.288 -1.220 -0.970 0.098 RESID 88 (V): 6.900 -0.446 0.281 1.519 -1.337 -0.208 RESID 89 (R): 2.512 -0.141 -0.261 0.450 -0.457 1.009 RESID 90 (I): -3.933 0.070 -0.177 0.063 0.174 -0.518 RESID 91 (E): -0.087 0.009 -1.188 -0.464 1.073 -0.237 RESID 92 (V): -1.929 0.263 0.481 -0.106 1.696 -0.204 RESID 93 (L): -0.960 0.053 0.905 -0.381 0.057 -0.211 RESID 94 (E): -3.876 -0.497 -0.724 1.911 0.512 0.168 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 78 Average Difference: 0.870 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 93 Average Difference: -0.035 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 85 Average Difference: -0.049 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 86 Average Difference: -0.186 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 2.091 ppm Count: 79 Average Difference: -0.283 +/- 2.085 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 78 Average Difference: -0.009 +/- 0.489 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.417 0.220 RESID 8 (H): C 174.897 174.897 174.129 0.768 RESID 8 (H): CA 56.534 56.534 54.368 2.166 RESID 8 (H): CB 31.030 31.030 28.296 2.734 RESID 9 (V): N 121.834 121.834 124.071 -2.237 RESID 9 (V): HA 4.111 4.111 3.712 0.399 RESID 9 (V): C 175.486 175.486 176.112 -0.626 RESID 9 (V): CA 62.115 62.115 62.967 -0.851 RESID 9 (V): CB 33.036 33.036 31.879 1.157 RESID 9 (V): H 7.998 7.998 7.721 0.277 RESID 10 (D): HA 4.583 4.583 4.328 0.255 RESID 10 (D): CA 54.510 54.510 54.989 -0.479 RESID 10 (D): CB 41.545 41.545 40.290 1.255 RESID 11 (D): HA 4.583 4.583 4.651 -0.068 RESID 11 (D): C 176.012 176.012 175.141 0.871 RESID 11 (D): CA 54.692 54.692 53.168 1.524 RESID 11 (D): CB 41.545 41.545 42.772 -1.227 RESID 12 (D): N 120.751 120.751 120.878 -0.127 RESID 12 (D): HA 4.581 4.581 4.754 -0.173 RESID 12 (D): C 176.385 176.385 176.530 -0.145 RESID 12 (D): CA 54.695 54.695 53.206 1.489 RESID 12 (D): CB 41.363 41.363 43.383 -2.020 RESID 12 (D): H 8.249 8.249 8.336 -0.087 RESID 13 (D): N 120.536 120.536 121.124 -0.588 RESID 13 (D): HA 4.576 4.576 4.326 0.250 RESID 13 (D): C 176.818 176.818 177.158 -0.340 RESID 13 (D): CA 54.877 54.877 56.807 -1.931 RESID 13 (D): CB 41.318 41.318 41.333 -0.015 RESID 13 (D): H 8.291 8.291 8.511 -0.220 RESID 14 (K): N 120.496 120.496 118.226 2.270 RESID 14 (K): HA 4.303 4.303 4.440 -0.137 RESID 14 (K): C 177.190 177.190 175.050 2.140 RESID 14 (K): CA 56.788 56.788 56.118 0.670 RESID 14 (K): CB 32.399 32.399 32.182 0.217 RESID 14 (K): H 8.181 8.181 7.948 0.233 RESID 15 (M): N 119.518 119.518 123.472 -3.954 RESID 15 (M): HA 4.546 4.546 4.571 -0.025 RESID 15 (M): C 176.881 176.881 176.214 0.667 RESID 15 (M): CA 55.696 55.696 54.928 0.768 RESID 15 (M): CB 32.490 32.490 32.580 -0.090 RESID 15 (M): H 8.276 8.276 8.820 -0.544 RESID 16 (G): N 109.506 109.506 111.665 -2.159 RESID 16 (G): C 174.432 174.432 173.806 0.626 RESID 16 (G): CA 45.498 45.498 44.886 0.612 RESID 16 (G): H 8.373 8.373 8.609 -0.236 RESID 17 (G): N 108.711 108.711 106.388 2.323 RESID 17 (G): C 171.409 171.409 171.767 -0.358 RESID 17 (G): CA 44.685 44.685 44.532 0.152 RESID 17 (G): H 8.116 8.116 7.493 0.623 RESID 18 (P): HA 4.744 4.744 4.335 0.409 RESID 18 (P): C 176.462 176.462 176.601 -0.139 RESID 18 (P): CA 62.795 62.795 62.475 0.320 RESID 18 (P): CB 35.220 35.220 32.259 2.961 RESID 19 (T): N 111.524 111.524 112.953 -1.429 RESID 19 (T): HA 4.744 4.744 4.293 0.451 RESID 19 (T): C 173.827 173.827 174.694 -0.867 RESID 19 (T): CA 59.988 59.988 61.474 -1.486 RESID 19 (T): CB 71.622 71.622 69.457 2.165 RESID 19 (T): H 8.229 8.229 8.230 -0.001 RESID 20 (V): N 119.259 119.259 124.532 -5.273 RESID 20 (V): HA 4.378 4.378 4.104 0.274 RESID 20 (V): C 173.718 173.718 174.616 -0.898 RESID 20 (V): CA 59.714 59.714 61.318 -1.604 RESID 20 (V): CB 35.482 35.482 33.775 1.707 RESID 20 (V): H 8.740 8.740 8.852 -0.112 RESID 21 (L): N 127.557 127.557 130.626 -3.069 RESID 21 (L): HA 4.427 4.427 4.606 -0.179 RESID 21 (L): C 175.362 175.362 175.893 -0.531 RESID 21 (L): CA 54.604 54.604 54.529 0.075 RESID 21 (L): CB 40.720 40.720 41.677 -0.957 RESID 21 (L): H 8.229 8.229 8.685 -0.456 RESID 22 (V): N 128.501 128.501 129.046 -0.545 RESID 22 (V): HA 3.648 3.648 4.244 -0.596 RESID 22 (V): C 175.346 175.346 176.349 -1.003 RESID 22 (V): CA 63.146 63.146 63.135 0.011 RESID 22 (V): CB 32.151 32.151 31.781 0.370 RESID 22 (V): H 8.132 8.132 8.313 -0.181 RESID 23 (K): N 127.302 127.302 129.488 -2.186 RESID 23 (K): HA 4.420 4.420 4.291 0.129 RESID 23 (K): C 176.385 176.385 175.809 0.576 RESID 23 (K): CA 56.975 56.975 56.838 0.137 RESID 23 (K): CB 34.150 34.150 32.761 1.389 RESID 23 (K): H 9.694 9.694 8.643 1.051 RESID 24 (R): N 114.443 114.443 112.998 1.445 RESID 24 (R): HA 4.468 4.468 4.483 -0.015 RESID 24 (R): C 172.401 172.401 173.188 -0.787 RESID 24 (R): CA 54.596 54.596 55.599 -1.003 RESID 24 (R): CB 32.125 32.125 31.160 0.965 RESID 24 (R): H 7.735 7.735 7.292 0.443 RESID 25 (F): N 117.669 117.669 118.852 -1.183 RESID 25 (F): HA 5.561 5.561 5.416 0.145 RESID 25 (F): C 174.618 174.618 175.523 -0.905 RESID 25 (F): CA 56.333 56.333 56.842 -0.509 RESID 25 (F): CB 42.319 42.319 40.449 1.870 RESID 25 (F): H 8.550 8.550 8.652 -0.102 RESID 26 (Q): N 121.215 121.215 123.949 -2.734 RESID 26 (Q): HA 4.576 4.576 4.930 -0.354 RESID 26 (Q): C 173.904 173.904 174.710 -0.806 RESID 26 (Q): CA 54.695 54.695 54.368 0.327 RESID 26 (Q): CB 32.077 32.077 31.490 0.587 RESID 26 (Q): H 8.926 8.926 9.281 -0.355 RESID 27 (L): N 126.971 126.971 128.432 -1.461 RESID 27 (L): HA 5.285 5.285 5.475 -0.190 RESID 27 (L): C 177.098 177.098 176.557 0.541 RESID 27 (L): CA 53.512 53.512 53.361 0.152 RESID 27 (L): CB 44.048 44.048 42.887 1.161 RESID 27 (L): H 8.906 8.906 9.600 -0.694 RESID 28 (S): N 114.562 114.562 117.016 -2.454 RESID 28 (S): HA 4.866 4.866 4.733 0.133 RESID 28 (S): C 173.811 173.811 174.634 -0.823 RESID 28 (S): CA 57.249 57.249 56.755 0.494 RESID 28 (S): CB 65.161 65.161 65.092 0.069 RESID 28 (S): H 8.114 8.114 8.853 -0.739 RESID 29 (G): N 112.273 112.273 113.617 -1.344 RESID 29 (G): C 173.548 173.548 173.441 0.107 RESID 29 (G): CA 45.235 45.235 45.527 -0.292 RESID 29 (G): H 8.714 8.714 8.903 -0.189 RESID 30 (N): N 114.106 114.106 118.360 -4.254 RESID 30 (N): HA 4.536 4.536 4.635 -0.099 RESID 30 (N): C 174.804 174.804 174.560 0.244 RESID 30 (N): CA 53.876 53.876 52.717 1.159 RESID 30 (N): CB 37.495 37.495 37.883 -0.388 RESID 30 (N): H 9.436 9.436 8.044 1.392 RESID 31 (R): N 124.382 124.382 124.187 0.195 RESID 31 (R): HA 4.408 4.408 4.473 -0.065 RESID 31 (R): C 177.656 177.656 177.698 -0.042 RESID 31 (R): CA 57.066 57.066 56.803 0.263 RESID 31 (R): CB 32.689 32.689 31.423 1.266 RESID 31 (R): H 9.427 9.427 9.429 -0.002 RESID 32 (Q): N 122.307 122.307 119.946 2.361 RESID 32 (Q): HA 3.804 3.804 3.898 -0.094 RESID 32 (Q): C 175.005 175.005 176.090 -1.085 RESID 32 (Q): CA 57.243 57.243 57.603 -0.360 RESID 32 (Q): CB 28.850 28.850 28.846 0.004 RESID 32 (Q): H 10.333 10.333 9.006 1.327 RESID 33 (F): N 110.633 110.633 117.241 -6.608 RESID 33 (F): HA 4.815 4.815 4.650 0.165 RESID 33 (F): C 174.215 174.215 174.934 -0.719 RESID 33 (F): CA 55.514 55.514 57.050 -1.536 RESID 33 (F): CB 43.006 43.006 41.393 1.613 RESID 33 (F): H 6.698 6.698 7.551 -0.853 RESID 34 (D): N 120.588 120.588 120.709 -0.121 RESID 34 (D): HA 4.547 4.547 4.710 -0.163 RESID 34 (D): C 175.253 175.253 176.917 -1.664 RESID 34 (D): CA 52.684 52.684 52.811 -0.127 RESID 34 (D): CB 42.276 42.276 43.036 -0.760 RESID 34 (D): H 8.477 8.477 8.399 0.078 RESID 35 (D): N 118.353 118.353 120.042 -1.689 RESID 35 (D): HA 4.022 4.022 4.244 -0.222 RESID 35 (D): C 177.826 177.826 178.554 -0.728 RESID 35 (D): CA 57.607 57.607 58.932 -1.325 RESID 35 (D): CB 39.771 39.771 40.948 -1.177 RESID 35 (D): H 8.507 8.507 8.816 -0.309 RESID 36 (R): N 117.028 117.028 118.516 -1.488 RESID 36 (R): HA 3.873 3.873 3.984 -0.111 RESID 36 (R): C 179.206 179.206 178.940 0.266 RESID 36 (R): CA 59.610 59.610 59.102 0.508 RESID 36 (R): CB 29.422 29.422 30.224 -0.802 RESID 36 (R): H 8.111 8.111 8.729 -0.618 RESID 37 (R): N 119.265 119.265 119.378 -0.113 RESID 37 (R): HA 4.020 4.020 4.158 -0.138 RESID 37 (R): C 177.950 177.950 178.060 -0.110 RESID 37 (R): CA 57.698 57.698 58.018 -0.320 RESID 37 (R): CB 30.124 30.124 29.714 0.410 RESID 37 (R): H 7.826 7.826 7.667 0.159 RESID 38 (L): N 115.462 115.462 118.420 -2.958 RESID 38 (L): HA 3.819 3.819 3.975 -0.156 RESID 38 (L): C 179.067 179.067 179.314 -0.247 RESID 38 (L): CA 56.333 56.333 56.420 -0.087 RESID 38 (L): CB 42.046 42.046 41.671 0.375 RESID 38 (L): H 7.365 7.365 7.570 -0.205 RESID 39 (L): N 117.922 117.922 118.576 -0.654 RESID 39 (L): HA 3.823 3.823 4.093 -0.270 RESID 39 (L): C 181.051 181.051 178.398 2.653 RESID 39 (L): CA 57.607 57.607 57.677 -0.070 RESID 39 (L): CB 41.089 41.089 40.211 0.878 RESID 39 (L): H 9.081 9.081 8.576 0.505 RESID 40 (A): N 121.136 121.136 121.094 0.042 RESID 40 (A): HA 4.077 4.077 4.119 -0.042 RESID 40 (A): C 180.059 180.059 179.386 0.673 RESID 40 (A): CA 54.514 54.514 54.149 0.365 RESID 40 (A): CB 17.716 17.716 18.145 -0.429 RESID 40 (A): H 7.266 7.266 7.672 -0.406 RESID 41 (L): N 115.253 115.253 118.475 -3.222 RESID 41 (L): HA 4.128 4.128 4.035 0.093 RESID 41 (L): C 177.966 177.966 177.024 0.942 RESID 41 (L): CA 55.971 55.971 57.195 -1.224 RESID 41 (L): CB 42.093 42.093 42.075 0.018 RESID 41 (L): H 7.215 7.215 7.533 -0.318 RESID 42 (L): N 116.365 116.365 115.635 0.730 RESID 42 (L): HA 4.298 4.298 4.531 -0.233 RESID 42 (L): C 177.842 177.842 177.718 0.124 RESID 42 (L): CA 53.232 53.232 51.554 1.678 RESID 42 (L): CB 41.955 41.955 38.836 3.119 RESID 42 (L): H 7.392 7.392 7.458 -0.066 RESID 43 (H): N 117.222 117.222 119.522 -2.300 RESID 43 (H): HA 4.279 4.279 4.254 0.025 RESID 43 (H): C 174.494 174.494 175.443 -0.949 RESID 43 (H): CA 59.428 59.428 58.840 0.588 RESID 43 (H): CB 31.216 31.216 29.395 1.821 RESID 43 (H): H 7.012 7.012 7.667 -0.655 RESID 44 (D): N 116.296 116.296 116.986 -0.690 RESID 44 (D): HA 4.338 4.338 4.289 0.049 RESID 44 (D): C 176.385 176.385 176.197 0.188 RESID 44 (D): CA 53.785 53.785 54.249 -0.464 RESID 44 (D): CB 38.989 38.989 40.595 -1.606 RESID 44 (D): H 9.235 9.235 7.980 1.255 RESID 45 (L): N 119.937 119.937 121.650 -1.713 RESID 45 (L): HA 4.212 4.212 4.605 -0.393 RESID 45 (L): C 173.563 173.563 175.769 -2.206 RESID 45 (L): CA 57.881 57.881 56.501 1.380 RESID 45 (L): CB 41.955 41.955 40.243 1.712 RESID 45 (L): H 7.866 7.866 8.232 -0.366 RESID 46 (P): HA 3.992 3.992 4.276 -0.284 RESID 46 (P): C 177.160 177.160 177.682 -0.522 RESID 46 (P): CA 65.036 65.036 63.557 1.479 RESID 46 (P): CB 29.032 29.032 32.355 -3.322 RESID 47 (G): N 111.431 111.431 110.648 0.783 RESID 47 (G): C 173.827 173.827 173.830 -0.003 RESID 47 (G): CA 44.685 44.685 45.056 -0.371 RESID 47 (G): H 9.411 9.411 8.937 0.474 RESID 48 (Q): N 117.897 117.897 119.077 -1.180 RESID 48 (Q): HA 4.507 4.507 4.620 -0.113 RESID 48 (Q): C 174.525 174.525 174.142 0.383 RESID 48 (Q): CA 54.695 54.695 53.992 0.703 RESID 48 (Q): CB 31.034 31.034 32.181 -1.147 RESID 48 (Q): H 7.871 7.871 7.408 0.463 RESID 49 (E): N 120.443 120.443 121.165 -0.722 RESID 49 (E): HA 4.815 4.815 4.701 0.114 RESID 49 (E): C 175.672 175.672 175.954 -0.282 RESID 49 (E): CA 55.423 55.423 55.666 -0.243 RESID 49 (E): CB 30.224 30.224 30.422 -0.199 RESID 49 (E): H 8.369 8.369 8.561 -0.192 RESID 50 (L): N 125.608 125.608 126.120 -0.512 RESID 50 (L): HA 5.010 5.010 4.694 0.316 RESID 50 (L): C 176.338 176.338 176.565 -0.227 RESID 50 (L): CA 53.232 53.232 52.190 1.042 RESID 50 (L): CB 45.413 45.413 42.480 2.933 RESID 50 (L): H 8.663 8.663 8.562 0.101 RESID 51 (N): N 118.769 118.769 121.117 -2.348 RESID 51 (N): HA 5.183 5.183 4.636 0.547 RESID 51 (N): C 176.013 176.013 176.354 -0.341 RESID 51 (N): CA 50.600 50.600 52.459 -1.859 RESID 51 (N): CB 39.407 39.407 39.041 0.366 RESID 51 (N): H 8.897 8.897 8.744 0.153 RESID 52 (L): N 118.818 118.818 119.872 -1.054 RESID 52 (L): HA 4.041 4.041 4.074 -0.033 RESID 52 (L): C 179.036 179.036 178.893 0.143 RESID 52 (L): CA 58.609 58.609 58.435 0.174 RESID 52 (L): CB 41.773 41.773 40.665 1.108 RESID 52 (L): H 8.585 8.585 8.310 0.275 RESID 53 (S): N 115.007 115.007 114.549 0.458 RESID 53 (S): HA 4.358 4.358 4.122 0.236 RESID 53 (S): C 178.307 178.307 176.862 1.445 RESID 53 (S): CA 62.270 62.270 62.373 -0.103 RESID 53 (S): CB 62.340 62.340 62.582 -0.242 RESID 53 (S): H 8.385 8.385 8.235 0.150 RESID 54 (Q): N 122.316 122.316 121.347 0.969 RESID 54 (Q): HA 4.219 4.219 4.117 0.102 RESID 54 (Q): C 179.361 179.361 178.689 0.672 RESID 54 (Q): CA 58.618 58.618 58.721 -0.103 RESID 54 (Q): CB 29.942 29.942 28.816 1.126 RESID 54 (Q): H 8.478 8.478 8.216 0.262 RESID 55 (L): N 122.348 122.348 121.103 1.245 RESID 55 (L): HA 4.209 4.209 4.002 0.207 RESID 55 (L): C 178.989 178.989 179.183 -0.194 RESID 55 (L): CA 57.972 57.972 58.098 -0.126 RESID 55 (L): CB 41.910 41.910 41.551 0.359 RESID 55 (L): H 8.354 8.354 8.512 -0.158 RESID 56 (H): N 119.481 119.481 117.040 2.441 RESID 56 (H): HA 4.358 4.358 4.410 -0.052 RESID 56 (H): C 179.671 179.671 177.493 2.178 RESID 56 (H): CA 60.757 60.757 59.822 0.935 RESID 56 (H): CB 30.670 30.670 29.994 0.676 RESID 56 (H): H 8.592 8.592 8.550 0.042 RESID 57 (A): N 122.582 122.582 121.556 1.026 RESID 57 (A): HA 4.289 4.289 4.113 0.176 RESID 57 (A): C 179.919 179.919 179.173 0.746 RESID 57 (A): CA 54.877 54.877 54.845 0.032 RESID 57 (A): CB 17.716 17.716 18.087 -0.371 RESID 57 (A): H 8.091 8.091 8.377 -0.286 RESID 58 (A): N 122.641 122.641 121.195 1.446 RESID 58 (A): HA 3.812 3.812 3.905 -0.093 RESID 58 (A): C 178.570 178.570 178.991 -0.421 RESID 58 (A): CA 55.149 55.149 54.869 0.280 RESID 58 (A): CB 17.677 17.677 18.456 -0.779 RESID 58 (A): H 7.835 7.835 7.805 0.030 RESID 59 (A): N 117.349 117.349 120.120 -2.771 RESID 59 (A): HA 3.802 3.802 4.071 -0.269 RESID 59 (A): C 179.360 179.360 179.403 -0.043 RESID 59 (A): CA 55.149 55.149 54.651 0.498 RESID 59 (A): CB 17.509 17.509 18.329 -0.820 RESID 59 (A): H 7.390 7.390 7.537 -0.147 RESID 60 (A): N 119.393 119.393 121.573 -2.180 RESID 60 (A): HA 4.279 4.279 4.046 0.233 RESID 60 (A): C 179.315 179.315 179.540 -0.225 RESID 60 (A): CA 54.644 54.644 54.900 -0.256 RESID 60 (A): CB 17.625 17.625 18.383 -0.758 RESID 60 (A): H 7.944 7.944 7.735 0.209 RESID 61 (R): N 116.621 116.621 118.425 -1.804 RESID 61 (R): HA 4.229 4.229 4.019 0.210 RESID 61 (R): C 180.214 180.214 178.990 1.224 RESID 61 (R): CA 59.519 59.519 59.535 -0.016 RESID 61 (R): CB 31.216 31.216 30.080 1.136 RESID 61 (R): H 7.739 7.739 7.657 0.082 RESID 62 (I): N 117.642 117.642 118.539 -0.897 RESID 62 (I): HA 3.742 3.742 3.993 -0.251 RESID 62 (I): C 178.214 178.214 177.905 0.309 RESID 62 (I): CA 63.705 63.705 63.999 -0.294 RESID 62 (I): CB 36.221 36.221 37.625 -1.404 RESID 62 (I): H 7.315 7.315 7.239 0.076 RESID 63 (G): N 107.326 107.326 109.236 -1.910 RESID 63 (G): C 176.152 176.152 175.836 0.316 RESID 63 (G): CA 47.975 47.975 47.668 0.307 RESID 63 (G): H 7.862 7.862 8.528 -0.666 RESID 64 (D): N 121.729 121.729 123.047 -1.318 RESID 64 (D): HA 4.447 4.447 4.771 -0.324 RESID 64 (D): C 178.338 178.338 178.295 0.043 RESID 64 (D): CA 57.516 57.516 57.641 -0.125 RESID 64 (D): CB 40.135 40.135 40.990 -0.855 RESID 64 (D): H 8.899 8.899 8.329 0.570 RESID 65 (F): N 122.347 122.347 122.069 0.278 RESID 65 (F): HA 4.259 4.259 4.056 0.203 RESID 65 (F): C 176.989 176.989 177.010 -0.021 RESID 65 (F): CA 61.357 61.357 61.792 -0.435 RESID 65 (F): CB 39.589 39.589 39.123 0.466 RESID 65 (F): H 7.662 7.662 7.760 -0.098 RESID 66 (Y): N 117.664 117.664 117.842 -0.178 RESID 66 (Y): HA 3.752 3.752 4.208 -0.456 RESID 66 (Y): C 179.253 179.253 178.376 0.877 RESID 66 (Y): CA 63.822 63.822 62.598 1.224 RESID 66 (Y): CB 38.532 38.532 38.304 0.228 RESID 66 (Y): H 8.105 8.105 8.408 -0.303 RESID 67 (Q): N 117.372 117.372 117.654 -0.282 RESID 67 (Q): HA 3.752 3.752 4.074 -0.322 RESID 67 (Q): C 180.322 180.322 178.853 1.469 RESID 67 (Q): CA 59.714 59.714 58.936 0.778 RESID 67 (Q): CB 27.759 27.759 28.391 -0.632 RESID 67 (Q): H 8.263 8.263 7.999 0.264 RESID 68 (E): N 122.805 122.805 119.954 2.851 RESID 68 (E): HA 4.130 4.130 4.047 0.083 RESID 68 (E): C 178.400 178.400 177.338 1.062 RESID 68 (E): CA 56.062 56.062 58.627 -2.565 RESID 68 (E): CB 41.955 41.955 29.517 12.438 RESID 68 (E): H 8.525 8.525 8.009 0.516 RESID 69 (K): N 116.254 116.254 116.167 0.087 RESID 69 (K): HA 4.223 4.223 4.096 0.127 RESID 69 (K): C 176.090 176.090 176.250 -0.160 RESID 69 (K): CA 54.692 54.692 55.378 -0.686 RESID 69 (K): CB 31.685 31.685 31.897 -0.212 RESID 69 (K): H 7.413 7.413 7.319 0.094 RESID 70 (G): N 105.876 105.876 106.004 -0.128 RESID 70 (G): C 174.602 174.602 174.693 -0.091 RESID 70 (G): CA 45.197 45.197 44.900 0.297 RESID 70 (G): H 7.770 7.770 7.662 0.108 RESID 71 (Y): N 124.341 124.341 121.592 2.749 RESID 71 (Y): HA 4.795 4.795 4.705 0.090 RESID 71 (Y): C 177.082 177.082 176.095 0.987 RESID 71 (Y): CA 57.431 57.431 56.600 0.831 RESID 71 (Y): CB 36.524 36.524 36.279 0.244 RESID 71 (Y): H 8.387 8.387 7.908 0.479 RESID 72 (V): N 113.636 113.636 122.671 -9.035 RESID 72 (V): HA 4.010 4.010 3.936 0.074 RESID 72 (V): C 176.989 176.989 177.030 -0.041 RESID 72 (V): CA 64.251 64.251 64.865 -0.614 RESID 72 (V): CB 31.440 31.440 31.532 -0.092 RESID 72 (V): H 7.239 7.239 8.085 -0.846 RESID 73 (L): N 120.170 120.170 118.137 2.033 RESID 73 (L): HA 4.487 4.487 4.399 0.088 RESID 73 (L): C 176.927 176.927 176.258 0.669 RESID 73 (L): CA 54.474 54.474 54.663 -0.189 RESID 73 (L): CB 41.819 41.819 41.258 0.561 RESID 73 (L): H 8.765 8.765 8.008 0.757 RESID 74 (A): N 122.084 122.084 121.470 0.614 RESID 74 (A): HA 4.537 4.537 5.188 -0.651 RESID 74 (A): C 177.516 177.516 176.273 1.243 RESID 74 (A): CA 52.329 52.329 51.059 1.270 RESID 74 (A): CB 21.065 21.065 21.271 -0.206 RESID 74 (A): H 7.322 7.322 7.344 -0.022 RESID 75 (R): N 118.061 118.061 120.551 -2.490 RESID 75 (R): HA 4.606 4.606 4.633 -0.027 RESID 75 (R): C 173.036 173.036 173.987 -0.951 RESID 75 (R): CA 54.604 54.604 55.412 -0.808 RESID 75 (R): CB 34.037 34.037 34.319 -0.282 RESID 75 (R): H 8.521 8.521 8.867 -0.346 RESID 76 (A): N 122.847 122.847 127.564 -4.717 RESID 76 (A): HA 5.533 5.533 5.220 0.313 RESID 76 (A): C 176.028 176.028 175.993 0.035 RESID 76 (A): CA 50.219 50.219 50.640 -0.421 RESID 76 (A): CB 22.464 22.464 20.740 1.724 RESID 76 (A): H 8.553 8.553 8.640 -0.087 RESID 77 (F): N 117.410 117.410 118.372 -0.962 RESID 77 (F): HA 4.922 4.922 5.064 -0.142 RESID 77 (F): C 172.091 172.091 173.022 -0.931 RESID 77 (F): CA 55.697 55.697 55.697 0.000 RESID 77 (F): CB 41.637 41.637 42.093 -0.455 RESID 77 (F): H 9.079 9.079 8.855 0.224 RESID 78 (L): N 123.541 123.541 123.252 0.289 RESID 78 (L): HA 5.023 5.023 4.885 0.138 RESID 78 (L): C 174.494 174.494 175.278 -0.784 RESID 78 (L): CA 51.328 51.328 50.908 0.420 RESID 78 (L): CB 42.774 42.774 44.806 -2.032 RESID 78 (L): H 9.031 9.031 9.044 -0.013 RESID 79 (P): HA 4.661 4.661 4.670 -0.009 RESID 79 (P): C 176.239 176.239 175.934 0.305 RESID 79 (P): CA 62.067 62.067 62.456 -0.389 RESID 79 (P): CB 32.672 32.672 30.633 2.039 RESID 80 (A): N 124.122 124.122 127.533 -3.411 RESID 80 (A): HA 4.379 4.379 4.256 0.123 RESID 80 (A): C 177.807 177.807 177.071 0.736 RESID 80 (A): CA 53.291 53.291 52.176 1.115 RESID 80 (A): CB 17.692 17.692 18.031 -0.339 RESID 80 (A): H 8.488 8.488 8.143 0.345 RESID 81 (Q): N 118.018 118.018 120.766 -2.748 RESID 81 (Q): HA 5.234 5.234 4.501 0.733 RESID 81 (Q): C 173.284 173.284 176.795 -3.511 RESID 81 (Q): CA 55.332 55.332 55.990 -0.659 RESID 81 (Q): CB 31.580 31.580 29.808 1.772 RESID 81 (Q): H 8.157 8.157 8.178 -0.021 RESID 83 (I): HA 4.121 4.121 4.130 -0.010 RESID 83 (I): C 175.873 175.873 175.947 -0.074 RESID 83 (I): CA 62.249 62.249 61.098 1.151 RESID 83 (I): CB 37.495 37.495 38.125 -0.630 RESID 84 (Q): N 126.522 126.522 127.528 -1.006 RESID 84 (Q): HA 4.111 4.111 4.240 -0.129 RESID 84 (Q): C 176.028 176.028 175.249 0.779 RESID 84 (Q): CA 61.521 61.521 54.950 6.571 RESID 84 (Q): CB 37.464 37.464 29.070 8.394 RESID 84 (Q): H 8.679 8.679 8.518 0.161 RESID 85 (D): HA 4.488 4.488 4.453 0.035 RESID 85 (D): C 176.709 176.709 177.176 -0.467 RESID 85 (D): CA 54.513 54.513 54.368 0.145 RESID 85 (D): CB 40.643 40.643 41.621 -0.978 RESID 86 (G): N 104.397 104.397 110.724 -6.327 RESID 86 (G): C 174.308 174.308 174.643 -0.335 RESID 86 (G): CA 46.323 46.323 45.521 0.802 RESID 86 (G): H 8.310 8.310 8.678 -0.368 RESID 87 (T): N 119.045 119.045 121.773 -2.728 RESID 87 (T): HA 4.670 4.670 4.597 0.073 RESID 87 (T): C 172.943 172.943 174.717 -1.774 RESID 87 (T): CA 61.905 61.905 64.047 -2.142 RESID 87 (T): CB 68.779 68.779 69.050 -0.271 RESID 87 (T): H 7.877 7.877 7.910 -0.033 RESID 88 (V): N 127.859 127.859 122.018 5.841 RESID 88 (V): HA 4.110 4.110 4.353 -0.243 RESID 88 (V): C 174.463 174.463 174.486 -0.023 RESID 88 (V): CA 61.157 61.157 59.359 1.798 RESID 88 (V): CB 33.237 33.237 33.647 -0.410 RESID 88 (V): H 8.241 8.241 8.437 -0.196 RESID 89 (R): N 129.825 129.825 126.782 3.043 RESID 89 (R): HA 5.234 5.234 5.294 -0.060 RESID 89 (R): C 175.470 175.470 175.483 -0.013 RESID 89 (R): CA 55.357 55.357 54.965 0.392 RESID 89 (R): CB 31.594 31.594 32.104 -0.510 RESID 89 (R): H 9.541 9.541 8.565 0.976 RESID 90 (I): N 123.428 123.428 126.953 -3.525 RESID 90 (I): HA 4.299 4.299 4.373 -0.074 RESID 90 (I): C 174.106 174.106 174.402 -0.296 RESID 90 (I): CA 60.444 60.444 60.294 0.150 RESID 90 (I): CB 41.390 41.390 40.741 0.649 RESID 90 (I): H 8.641 8.641 9.177 -0.536 RESID 91 (E): N 126.760 126.760 126.863 -0.103 RESID 91 (E): HA 4.903 4.903 4.955 -0.052 RESID 91 (E): C 174.246 174.246 175.733 -1.487 RESID 91 (E): CA 54.422 54.422 54.692 -0.270 RESID 91 (E): CB 32.035 32.035 30.865 1.170 RESID 91 (E): H 8.388 8.388 8.783 -0.395 RESID 92 (V): N 122.222 122.222 125.466 -3.244 RESID 92 (V): HA 4.385 4.385 3.977 0.408 RESID 92 (V): C 174.835 174.835 174.683 0.152 RESID 92 (V): CA 61.066 61.066 61.612 -0.546 RESID 92 (V): CB 33.946 33.946 32.052 1.894 RESID 92 (V): H 8.790 8.790 9.018 -0.228 RESID 93 (L): N 128.617 128.617 130.669 -2.052 RESID 93 (L): HA 4.812 4.812 4.575 0.237 RESID 93 (L): C 176.540 176.540 176.274 0.266 RESID 93 (L): CA 53.148 53.148 53.912 -0.764 RESID 93 (L): CB 43.229 43.229 41.628 1.601 RESID 93 (L): H 8.980 8.980 8.565 0.415 RESID 94 (E): N 123.476 123.476 125.170 -1.694 RESID 94 (E): HA 3.821 3.821 4.085 -0.264 RESID 94 (E): C 175.408 175.408 176.012 -0.604 RESID 94 (E): CA 57.797 57.797 57.532 0.265 RESID 94 (E): CB 29.676 29.676 30.150 -0.474 RESID 94 (E): H 8.930 8.930 8.074 0.856 N HA C CA CB H RESID 9 (V): -2.237 0.399 -0.626 -0.851 1.157 0.277 RESID 10 (D): ----- 0.255 ----- -0.479 1.255 ----- RESID 11 (D): ----- -0.068 0.871 1.524 -1.227 ----- RESID 12 (D): -0.127 -0.173 -0.145 1.489 -2.020 -0.087 RESID 13 (D): -0.588 0.250 -0.340 -1.931 -0.015 -0.220 RESID 14 (K): 2.270 -0.137 2.140 0.670 0.217 0.233 RESID 15 (M): -3.954 -0.025 0.667 0.768 -0.090 -0.544 RESID 16 (G): -2.159 ----- 0.626 0.612 ----- -0.236 RESID 17 (G): 2.323 ----- -0.358 0.152 ----- 0.623 RESID 18 (P): ----- 0.409 -0.139 0.320 2.961 ----- RESID 19 (T): -1.429 0.451 -0.867 -1.486 2.165 -0.001 RESID 20 (V): -5.273 0.274 -0.898 -1.604 1.707 -0.112 RESID 21 (L): -3.069 -0.179 -0.531 0.075 -0.957 -0.456 RESID 22 (V): -0.545 -0.596 -1.003 0.011 0.370 -0.181 RESID 23 (K): -2.186 0.129 0.576 0.137 1.389 1.051 RESID 24 (R): 1.445 -0.015 -0.787 -1.003 0.965 0.443 RESID 25 (F): -1.183 0.145 -0.905 -0.509 1.870 -0.102 RESID 26 (Q): -2.734 -0.354 -0.806 0.327 0.587 -0.355 RESID 27 (L): -1.461 -0.190 0.541 0.152 1.161 -0.694 RESID 28 (S): -2.454 0.133 -0.823 0.494 0.069 -0.739 RESID 29 (G): -1.344 ----- 0.107 -0.292 ----- -0.189 RESID 30 (N): -4.254 -0.099 0.244 1.159 -0.388 1.392 RESID 31 (R): 0.195 -0.065 -0.042 0.263 1.266 -0.002 RESID 32 (Q): 2.361 -0.094 -1.085 -0.360 0.004 1.327 RESID 33 (F): -6.608 0.165 -0.719 -1.536 1.613 -0.853 RESID 34 (D): -0.121 -0.163 -1.664 -0.127 -0.760 0.078 RESID 35 (D): -1.689 -0.222 -0.728 -1.325 -1.177 -0.309 RESID 36 (R): -1.488 -0.111 0.266 0.508 -0.802 -0.618 RESID 37 (R): -0.113 -0.138 -0.110 -0.320 0.410 0.159 RESID 38 (L): -2.958 -0.156 -0.247 -0.087 0.375 -0.205 RESID 39 (L): -0.654 -0.270 2.653 -0.070 0.878 0.505 RESID 40 (A): 0.042 -0.042 0.673 0.365 -0.429 -0.406 RESID 41 (L): -3.222 0.093 0.942 -1.224 0.018 -0.318 RESID 42 (L): 0.730 -0.233 0.124 1.678 3.119 -0.066 RESID 43 (H): -2.300 0.025 -0.949 0.588 1.821 -0.655 RESID 44 (D): -0.690 0.049 0.188 -0.464 -1.606 1.255 RESID 45 (L): -1.713 -0.393 -2.206 1.380 1.712 -0.366 RESID 46 (P): ----- -0.284 -0.522 1.479 -3.322 ----- RESID 47 (G): 0.783 ----- -0.003 -0.371 ----- 0.474 RESID 48 (Q): -1.180 -0.113 0.383 0.703 -1.147 0.463 RESID 49 (E): -0.722 0.114 -0.282 -0.243 -0.199 -0.192 RESID 50 (L): -0.512 0.316 -0.227 1.042 2.933 0.101 RESID 51 (N): -2.348 0.547 -0.341 -1.859 0.366 0.153 RESID 52 (L): -1.054 -0.033 0.143 0.174 1.108 0.275 RESID 53 (S): 0.458 0.236 1.445 -0.103 -0.242 0.150 RESID 54 (Q): 0.969 0.102 0.672 -0.103 1.126 0.262 RESID 55 (L): 1.245 0.207 -0.194 -0.126 0.359 -0.158 RESID 56 (H): 2.441 -0.052 2.178 0.935 0.676 0.042 RESID 57 (A): 1.026 0.176 0.746 0.032 -0.371 -0.286 RESID 58 (A): 1.446 -0.093 -0.421 0.280 -0.779 0.030 RESID 59 (A): -2.771 -0.269 -0.043 0.498 -0.820 -0.147 RESID 60 (A): -2.180 0.233 -0.225 -0.256 -0.758 0.209 RESID 61 (R): -1.804 0.210 1.224 -0.016 1.136 0.082 RESID 62 (I): -0.897 -0.251 0.309 -0.294 -1.404 0.076 RESID 63 (G): -1.910 ----- 0.316 0.307 ----- -0.666 RESID 64 (D): -1.318 -0.324 0.043 -0.125 -0.855 0.570 RESID 65 (F): 0.278 0.203 -0.021 -0.435 0.466 -0.098 RESID 66 (Y): -0.178 -0.456 0.877 1.224 0.228 -0.303 RESID 67 (Q): -0.282 -0.322 1.469 0.778 -0.632 0.264 RESID 68 (E): 2.851 0.083 1.062 -2.565 12.438 0.516 RESID 69 (K): 0.087 0.127 -0.160 -0.686 -0.212 0.094 RESID 70 (G): -0.128 ----- -0.091 0.297 ----- 0.108 RESID 71 (Y): 2.749 0.090 0.987 0.831 0.244 0.479 RESID 72 (V): -9.035 0.074 -0.041 -0.614 -0.092 -0.846 RESID 73 (L): 2.033 0.088 0.669 -0.189 0.561 0.757 RESID 74 (A): 0.614 -0.651 1.243 1.270 -0.206 -0.022 RESID 75 (R): -2.490 -0.027 -0.951 -0.808 -0.282 -0.346 RESID 76 (A): -4.717 0.313 0.035 -0.421 1.724 -0.087 RESID 77 (F): -0.962 -0.142 -0.931 0.000 -0.455 0.224 RESID 78 (L): 0.289 0.138 -0.784 0.420 -2.032 -0.013 RESID 79 (P): ----- -0.009 0.305 -0.389 2.039 ----- RESID 80 (A): -3.411 0.123 0.736 1.115 -0.339 0.345 RESID 81 (Q): -2.748 0.733 -3.511 -0.659 1.772 -0.021 RESID 83 (I): ----- -0.010 -0.074 1.151 -0.630 ----- RESID 84 (Q): -1.006 -0.129 0.779 6.571 8.394 0.161 RESID 85 (D): ----- 0.035 -0.467 0.145 -0.978 ----- RESID 86 (G): -6.327 ----- -0.335 0.802 ----- -0.368 RESID 87 (T): -2.728 0.073 -1.774 -2.142 -0.271 -0.033 RESID 88 (V): 5.841 -0.243 -0.023 1.798 -0.410 -0.196 RESID 89 (R): 3.043 -0.060 -0.013 0.392 -0.510 0.976 RESID 90 (I): -3.525 -0.074 -0.296 0.150 0.649 -0.536 RESID 91 (E): -0.103 -0.052 -1.487 -0.270 1.170 -0.395 RESID 92 (V): -3.244 0.408 0.152 -0.546 1.894 -0.228 RESID 93 (L): -2.052 0.237 0.266 -0.764 1.601 0.415 RESID 94 (E): -1.694 -0.264 -0.604 0.265 -0.474 0.856 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 78 Average Difference: 1.056 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 93 Average Difference: -0.059 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 85 Average Difference: 0.028 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 86 Average Difference: -0.114 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 2.104 ppm Count: 79 Average Difference: -0.555 +/- 2.042 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 78 Average Difference: -0.036 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.824 -0.187 RESID 8 (H): C 174.897 174.897 174.843 0.054 RESID 8 (H): CA 56.534 56.534 56.658 -0.124 RESID 8 (H): CB 31.030 31.030 30.388 0.642 RESID 9 (V): N 121.834 121.834 124.635 -2.801 RESID 9 (V): HA 4.111 4.111 4.237 -0.126 RESID 9 (V): C 175.486 175.486 175.574 -0.088 RESID 9 (V): CA 62.115 62.115 63.464 -1.349 RESID 9 (V): CB 33.036 33.036 33.945 -0.909 RESID 9 (V): H 7.998 7.998 9.414 -1.416 RESID 10 (D): HA 4.583 4.583 4.637 -0.054 RESID 10 (D): CA 54.510 54.510 54.977 -0.467 RESID 10 (D): CB 41.545 41.545 42.463 -0.918 RESID 11 (D): HA 4.583 4.583 4.779 -0.196 RESID 11 (D): C 176.012 176.012 175.437 0.575 RESID 11 (D): CA 54.692 54.692 53.140 1.552 RESID 11 (D): CB 41.545 41.545 41.455 0.090 RESID 12 (D): N 120.751 120.751 119.556 1.195 RESID 12 (D): HA 4.581 4.581 4.536 0.045 RESID 12 (D): C 176.385 176.385 177.228 -0.843 RESID 12 (D): CA 54.695 54.695 55.942 -1.247 RESID 12 (D): CB 41.363 41.363 41.778 -0.415 RESID 12 (D): H 8.249 8.249 7.850 0.399 RESID 13 (D): N 120.536 120.536 121.552 -1.016 RESID 13 (D): HA 4.576 4.576 4.649 -0.073 RESID 13 (D): C 176.818 176.818 174.993 1.825 RESID 13 (D): CA 54.877 54.877 55.004 -0.127 RESID 13 (D): CB 41.318 41.318 39.889 1.429 RESID 13 (D): H 8.291 8.291 8.000 0.291 RESID 14 (K): N 120.496 120.496 120.446 0.050 RESID 14 (K): HA 4.303 4.303 4.335 -0.032 RESID 14 (K): C 177.190 177.190 176.005 1.185 RESID 14 (K): CA 56.788 56.788 56.703 0.085 RESID 14 (K): CB 32.399 32.399 34.225 -1.826 RESID 14 (K): H 8.181 8.181 8.036 0.145 RESID 15 (M): N 119.518 119.518 117.500 2.018 RESID 15 (M): HA 4.546 4.546 4.174 0.372 RESID 15 (M): C 176.881 176.881 175.729 1.152 RESID 15 (M): CA 55.696 55.696 55.624 0.072 RESID 15 (M): CB 32.490 32.490 31.639 0.851 RESID 15 (M): H 8.276 8.276 8.589 -0.313 RESID 16 (G): N 109.506 109.506 108.878 0.628 RESID 16 (G): C 174.432 174.432 173.778 0.654 RESID 16 (G): CA 45.498 45.498 44.521 0.977 RESID 16 (G): H 8.373 8.373 8.326 0.047 RESID 17 (G): N 108.711 108.711 111.993 -3.282 RESID 17 (G): C 171.409 171.409 172.921 -1.512 RESID 17 (G): CA 44.685 44.685 42.882 1.803 RESID 17 (G): H 8.116 8.116 8.333 -0.217 RESID 18 (P): HA 4.744 4.744 4.230 0.514 RESID 18 (P): C 176.462 176.462 177.427 -0.965 RESID 18 (P): CA 62.795 62.795 62.744 0.051 RESID 18 (P): CB 35.220 35.220 32.299 2.921 RESID 19 (T): N 111.524 111.524 112.226 -0.702 RESID 19 (T): HA 4.744 4.744 4.288 0.456 RESID 19 (T): C 173.827 173.827 174.729 -0.902 RESID 19 (T): CA 59.988 59.988 61.888 -1.900 RESID 19 (T): CB 71.622 71.622 69.224 2.398 RESID 19 (T): H 8.229 8.229 8.723 -0.494 RESID 20 (V): N 119.259 119.259 125.021 -5.762 RESID 20 (V): HA 4.378 4.378 4.034 0.344 RESID 20 (V): C 173.718 173.718 175.027 -1.309 RESID 20 (V): CA 59.714 59.714 61.229 -1.515 RESID 20 (V): CB 35.482 35.482 33.410 2.071 RESID 20 (V): H 8.740 8.740 8.849 -0.109 RESID 21 (L): N 127.557 127.557 131.351 -3.794 RESID 21 (L): HA 4.427 4.427 4.642 -0.215 RESID 21 (L): C 175.362 175.362 175.662 -0.300 RESID 21 (L): CA 54.604 54.604 54.436 0.168 RESID 21 (L): CB 40.720 40.720 41.683 -0.963 RESID 21 (L): H 8.229 8.229 8.845 -0.616 RESID 22 (V): N 128.501 128.501 128.267 0.234 RESID 22 (V): HA 3.648 3.648 3.853 -0.205 RESID 22 (V): C 175.346 175.346 176.040 -0.694 RESID 22 (V): CA 63.146 63.146 63.705 -0.559 RESID 22 (V): CB 32.151 32.151 30.958 1.193 RESID 22 (V): H 8.132 8.132 8.123 0.009 RESID 23 (K): N 127.302 127.302 129.621 -2.319 RESID 23 (K): HA 4.420 4.420 4.351 0.069 RESID 23 (K): C 176.385 176.385 176.187 0.198 RESID 23 (K): CA 56.975 56.975 57.499 -0.525 RESID 23 (K): CB 34.150 34.150 33.543 0.607 RESID 23 (K): H 9.694 9.694 9.089 0.605 RESID 24 (R): N 114.443 114.443 116.187 -1.744 RESID 24 (R): HA 4.468 4.468 4.583 -0.115 RESID 24 (R): C 172.401 172.401 173.780 -1.379 RESID 24 (R): CA 54.596 54.596 55.494 -0.898 RESID 24 (R): CB 32.125 32.125 32.406 -0.280 RESID 24 (R): H 7.735 7.735 7.535 0.200 RESID 25 (F): N 117.669 117.669 118.938 -1.269 RESID 25 (F): HA 5.561 5.561 5.315 0.246 RESID 25 (F): C 174.618 174.618 175.637 -1.019 RESID 25 (F): CA 56.333 56.333 56.861 -0.528 RESID 25 (F): CB 42.319 42.319 40.783 1.536 RESID 25 (F): H 8.550 8.550 8.637 -0.087 RESID 26 (Q): N 121.215 121.215 122.267 -1.052 RESID 26 (Q): HA 4.576 4.576 4.725 -0.149 RESID 26 (Q): C 173.904 173.904 174.296 -0.392 RESID 26 (Q): CA 54.695 54.695 54.602 0.093 RESID 26 (Q): CB 32.077 32.077 32.371 -0.294 RESID 26 (Q): H 8.926 8.926 9.309 -0.383 RESID 27 (L): N 126.971 126.971 127.958 -0.987 RESID 27 (L): HA 5.285 5.285 5.418 -0.133 RESID 27 (L): C 177.098 177.098 176.579 0.519 RESID 27 (L): CA 53.512 53.512 53.424 0.088 RESID 27 (L): CB 44.048 44.048 42.979 1.069 RESID 27 (L): H 8.906 8.906 9.139 -0.233 RESID 28 (S): N 114.562 114.562 116.749 -2.187 RESID 28 (S): HA 4.866 4.866 4.715 0.151 RESID 28 (S): C 173.811 173.811 174.429 -0.618 RESID 28 (S): CA 57.249 57.249 56.823 0.426 RESID 28 (S): CB 65.161 65.161 64.760 0.401 RESID 28 (S): H 8.114 8.114 8.830 -0.716 RESID 29 (G): N 112.273 112.273 114.440 -2.167 RESID 29 (G): C 173.548 173.548 173.460 0.088 RESID 29 (G): CA 45.235 45.235 45.252 -0.017 RESID 29 (G): H 8.714 8.714 8.902 -0.188 RESID 30 (N): N 114.106 114.106 118.604 -4.498 RESID 30 (N): HA 4.536 4.536 4.614 -0.078 RESID 30 (N): C 174.804 174.804 174.497 0.307 RESID 30 (N): CA 53.876 53.876 52.884 0.992 RESID 30 (N): CB 37.495 37.495 37.782 -0.287 RESID 30 (N): H 9.436 9.436 8.099 1.337 RESID 31 (R): N 124.382 124.382 124.607 -0.225 RESID 31 (R): HA 4.408 4.408 4.506 -0.098 RESID 31 (R): C 177.656 177.656 177.663 -0.007 RESID 31 (R): CA 57.066 57.066 57.096 -0.030 RESID 31 (R): CB 32.689 32.689 31.604 1.085 RESID 31 (R): H 9.427 9.427 9.429 -0.002 RESID 32 (Q): N 122.307 122.307 119.310 2.997 RESID 32 (Q): HA 3.804 3.804 3.984 -0.180 RESID 32 (Q): C 175.005 175.005 175.754 -0.749 RESID 32 (Q): CA 57.243 57.243 57.731 -0.488 RESID 32 (Q): CB 28.850 28.850 29.005 -0.155 RESID 32 (Q): H 10.333 10.333 8.972 1.361 RESID 33 (F): N 110.633 110.633 118.084 -7.451 RESID 33 (F): HA 4.815 4.815 4.683 0.132 RESID 33 (F): C 174.215 174.215 174.766 -0.551 RESID 33 (F): CA 55.514 55.514 56.596 -1.082 RESID 33 (F): CB 43.006 43.006 41.629 1.377 RESID 33 (F): H 6.698 6.698 7.604 -0.906 RESID 34 (D): N 120.588 120.588 121.032 -0.444 RESID 34 (D): HA 4.547 4.547 4.627 -0.080 RESID 34 (D): C 175.253 175.253 176.464 -1.211 RESID 34 (D): CA 52.684 52.684 53.289 -0.605 RESID 34 (D): CB 42.276 42.276 42.832 -0.556 RESID 34 (D): H 8.477 8.477 8.525 -0.048 RESID 35 (D): N 118.353 118.353 120.752 -2.399 RESID 35 (D): HA 4.022 4.022 4.269 -0.247 RESID 35 (D): C 177.826 177.826 178.539 -0.713 RESID 35 (D): CA 57.607 57.607 58.879 -1.272 RESID 35 (D): CB 39.771 39.771 40.858 -1.087 RESID 35 (D): H 8.507 8.507 8.805 -0.298 RESID 36 (R): N 117.028 117.028 118.363 -1.335 RESID 36 (R): HA 3.873 3.873 3.917 -0.044 RESID 36 (R): C 179.206 179.206 178.553 0.653 RESID 36 (R): CA 59.610 59.610 59.278 0.333 RESID 36 (R): CB 29.422 29.422 30.150 -0.728 RESID 36 (R): H 8.111 8.111 7.965 0.146 RESID 37 (R): N 119.265 119.265 120.180 -0.915 RESID 37 (R): HA 4.020 4.020 4.073 -0.053 RESID 37 (R): C 177.950 177.950 178.226 -0.276 RESID 37 (R): CA 57.698 57.698 58.480 -0.782 RESID 37 (R): CB 30.124 30.124 29.679 0.445 RESID 37 (R): H 7.826 7.826 8.022 -0.196 RESID 38 (L): N 115.462 115.462 118.621 -3.159 RESID 38 (L): HA 3.819 3.819 3.939 -0.120 RESID 38 (L): C 179.067 179.067 179.351 -0.284 RESID 38 (L): CA 56.333 56.333 56.221 0.112 RESID 38 (L): CB 42.046 42.046 41.309 0.737 RESID 38 (L): H 7.365 7.365 7.680 -0.315 RESID 39 (L): N 117.922 117.922 121.526 -3.604 RESID 39 (L): HA 3.823 3.823 3.808 0.015 RESID 39 (L): C 181.051 181.051 178.987 2.064 RESID 39 (L): CA 57.607 57.607 57.633 -0.026 RESID 39 (L): CB 41.089 41.089 40.621 0.468 RESID 39 (L): H 9.081 9.081 8.568 0.513 RESID 40 (A): N 121.136 121.136 121.017 0.119 RESID 40 (A): HA 4.077 4.077 4.031 0.046 RESID 40 (A): C 180.059 180.059 179.851 0.208 RESID 40 (A): CA 54.514 54.514 54.525 -0.011 RESID 40 (A): CB 17.716 17.716 18.210 -0.495 RESID 40 (A): H 7.266 7.266 7.601 -0.335 RESID 41 (L): N 115.253 115.253 118.295 -3.042 RESID 41 (L): HA 4.128 4.128 4.066 0.062 RESID 41 (L): C 177.966 177.966 177.305 0.661 RESID 41 (L): CA 55.971 55.971 57.268 -1.297 RESID 41 (L): CB 42.093 42.093 42.161 -0.068 RESID 41 (L): H 7.215 7.215 7.628 -0.413 RESID 42 (L): N 116.365 116.365 115.495 0.870 RESID 42 (L): HA 4.298 4.298 4.467 -0.169 RESID 42 (L): C 177.842 177.842 177.557 0.285 RESID 42 (L): CA 53.232 53.232 51.629 1.603 RESID 42 (L): CB 41.955 41.955 38.497 3.458 RESID 42 (L): H 7.392 7.392 7.727 -0.335 RESID 43 (H): N 117.222 117.222 119.553 -2.331 RESID 43 (H): HA 4.279 4.279 4.227 0.052 RESID 43 (H): C 174.494 174.494 175.400 -0.906 RESID 43 (H): CA 59.428 59.428 58.931 0.497 RESID 43 (H): CB 31.216 31.216 29.394 1.822 RESID 43 (H): H 7.012 7.012 7.561 -0.549 RESID 44 (D): N 116.296 116.296 116.793 -0.497 RESID 44 (D): HA 4.338 4.338 4.416 -0.078 RESID 44 (D): C 176.385 176.385 175.843 0.542 RESID 44 (D): CA 53.785 53.785 53.798 -0.013 RESID 44 (D): CB 38.989 38.989 40.471 -1.482 RESID 44 (D): H 9.235 9.235 7.884 1.351 RESID 45 (L): N 119.937 119.937 121.278 -1.341 RESID 45 (L): HA 4.212 4.212 4.661 -0.449 RESID 45 (L): C 173.563 173.563 175.689 -2.126 RESID 45 (L): CA 57.881 57.881 56.343 1.538 RESID 45 (L): CB 41.955 41.955 40.511 1.444 RESID 45 (L): H 7.866 7.866 8.144 -0.278 RESID 46 (P): HA 3.992 3.992 4.343 -0.351 RESID 46 (P): C 177.160 177.160 177.635 -0.475 RESID 46 (P): CA 65.036 65.036 63.193 1.843 RESID 46 (P): CB 29.032 29.032 32.471 -3.439 RESID 47 (G): N 111.431 111.431 110.243 1.188 RESID 47 (G): C 173.827 173.827 174.196 -0.369 RESID 47 (G): CA 44.685 44.685 44.962 -0.277 RESID 47 (G): H 9.411 9.411 8.872 0.539 RESID 48 (Q): N 117.897 117.897 118.529 -0.632 RESID 48 (Q): HA 4.507 4.507 4.552 -0.045 RESID 48 (Q): C 174.525 174.525 174.175 0.350 RESID 48 (Q): CA 54.695 54.695 53.291 1.404 RESID 48 (Q): CB 31.034 31.034 32.285 -1.251 RESID 48 (Q): H 7.871 7.871 7.475 0.396 RESID 49 (E): N 120.443 120.443 121.411 -0.968 RESID 49 (E): HA 4.815 4.815 4.620 0.195 RESID 49 (E): C 175.672 175.672 175.536 0.136 RESID 49 (E): CA 55.423 55.423 55.849 -0.426 RESID 49 (E): CB 30.224 30.224 30.269 -0.045 RESID 49 (E): H 8.369 8.369 8.628 -0.259 RESID 50 (L): N 125.608 125.608 126.604 -0.996 RESID 50 (L): HA 5.010 5.010 4.630 0.380 RESID 50 (L): C 176.338 176.338 176.510 -0.172 RESID 50 (L): CA 53.232 53.232 52.112 1.120 RESID 50 (L): CB 45.413 45.413 41.863 3.550 RESID 50 (L): H 8.663 8.663 8.783 -0.120 RESID 51 (N): N 118.769 118.769 122.685 -3.916 RESID 51 (N): HA 5.183 5.183 4.573 0.610 RESID 51 (N): C 176.013 176.013 176.301 -0.288 RESID 51 (N): CA 50.600 50.600 52.190 -1.590 RESID 51 (N): CB 39.407 39.407 39.154 0.253 RESID 51 (N): H 8.897 8.897 8.775 0.122 RESID 52 (L): N 118.818 118.818 120.277 -1.459 RESID 52 (L): HA 4.041 4.041 3.995 0.046 RESID 52 (L): C 179.036 179.036 178.759 0.277 RESID 52 (L): CA 58.609 58.609 58.379 0.230 RESID 52 (L): CB 41.773 41.773 40.619 1.154 RESID 52 (L): H 8.585 8.585 8.558 0.027 RESID 53 (S): N 115.007 115.007 113.704 1.303 RESID 53 (S): HA 4.358 4.358 3.968 0.390 RESID 53 (S): C 178.307 178.307 177.004 1.303 RESID 53 (S): CA 62.270 62.270 61.790 0.480 RESID 53 (S): CB 62.340 62.340 62.673 -0.333 RESID 53 (S): H 8.385 8.385 8.487 -0.102 RESID 54 (Q): N 122.316 122.316 120.458 1.858 RESID 54 (Q): HA 4.219 4.219 4.035 0.184 RESID 54 (Q): C 179.361 179.361 178.610 0.751 RESID 54 (Q): CA 58.618 58.618 58.059 0.559 RESID 54 (Q): CB 29.942 29.942 28.682 1.260 RESID 54 (Q): H 8.478 8.478 7.795 0.683 RESID 55 (L): N 122.348 122.348 120.276 2.072 RESID 55 (L): HA 4.209 4.209 3.950 0.259 RESID 55 (L): C 178.989 178.989 179.007 -0.018 RESID 55 (L): CA 57.972 57.972 57.965 0.007 RESID 55 (L): CB 41.910 41.910 41.914 -0.004 RESID 55 (L): H 8.354 8.354 8.079 0.275 RESID 56 (H): N 119.481 119.481 114.919 4.562 RESID 56 (H): HA 4.358 4.358 4.474 -0.116 RESID 56 (H): C 179.671 179.671 176.980 2.691 RESID 56 (H): CA 60.757 60.757 58.044 2.712 RESID 56 (H): CB 30.670 30.670 28.842 1.828 RESID 56 (H): H 8.592 8.592 7.927 0.665 RESID 57 (A): N 122.582 122.582 121.764 0.818 RESID 57 (A): HA 4.289 4.289 4.031 0.258 RESID 57 (A): C 179.919 179.919 179.128 0.791 RESID 57 (A): CA 54.877 54.877 54.638 0.239 RESID 57 (A): CB 17.716 17.716 17.851 -0.135 RESID 57 (A): H 8.091 8.091 7.387 0.704 RESID 58 (A): N 122.641 122.641 120.224 2.417 RESID 58 (A): HA 3.812 3.812 3.964 -0.152 RESID 58 (A): C 178.570 178.570 178.914 -0.344 RESID 58 (A): CA 55.149 55.149 54.822 0.327 RESID 58 (A): CB 17.677 17.677 18.514 -0.837 RESID 58 (A): H 7.835 7.835 7.588 0.247 RESID 59 (A): N 117.349 117.349 120.134 -2.785 RESID 59 (A): HA 3.802 3.802 4.149 -0.347 RESID 59 (A): C 179.360 179.360 179.157 0.203 RESID 59 (A): CA 55.149 55.149 54.698 0.451 RESID 59 (A): CB 17.509 17.509 18.281 -0.772 RESID 59 (A): H 7.390 7.390 7.492 -0.102 RESID 60 (A): N 119.393 119.393 120.452 -1.059 RESID 60 (A): HA 4.279 4.279 4.144 0.135 RESID 60 (A): C 179.315 179.315 179.691 -0.376 RESID 60 (A): CA 54.644 54.644 54.784 -0.140 RESID 60 (A): CB 17.625 17.625 18.468 -0.843 RESID 60 (A): H 7.944 7.944 7.569 0.375 RESID 61 (R): N 116.621 116.621 118.672 -2.051 RESID 61 (R): HA 4.229 4.229 4.078 0.151 RESID 61 (R): C 180.214 180.214 178.820 1.394 RESID 61 (R): CA 59.519 59.519 59.411 0.108 RESID 61 (R): CB 31.216 31.216 30.064 1.152 RESID 61 (R): H 7.739 7.739 7.576 0.163 RESID 62 (I): N 117.642 117.642 119.085 -1.443 RESID 62 (I): HA 3.742 3.742 3.988 -0.246 RESID 62 (I): C 178.214 178.214 177.603 0.611 RESID 62 (I): CA 63.705 63.705 63.743 -0.038 RESID 62 (I): CB 36.221 36.221 37.636 -1.415 RESID 62 (I): H 7.315 7.315 7.315 0.000 RESID 63 (G): N 107.326 107.326 108.895 -1.569 RESID 63 (G): C 176.152 176.152 175.641 0.511 RESID 63 (G): CA 47.975 47.975 47.611 0.364 RESID 63 (G): H 7.862 7.862 8.611 -0.749 RESID 64 (D): N 121.729 121.729 123.022 -1.293 RESID 64 (D): HA 4.447 4.447 4.601 -0.154 RESID 64 (D): C 178.338 178.338 177.909 0.429 RESID 64 (D): CA 57.516 57.516 56.921 0.595 RESID 64 (D): CB 40.135 40.135 40.986 -0.851 RESID 64 (D): H 8.899 8.899 8.232 0.667 RESID 65 (F): N 122.347 122.347 121.623 0.724 RESID 65 (F): HA 4.259 4.259 4.035 0.224 RESID 65 (F): C 176.989 176.989 177.351 -0.362 RESID 65 (F): CA 61.357 61.357 61.633 -0.276 RESID 65 (F): CB 39.589 39.589 39.030 0.559 RESID 65 (F): H 7.662 7.662 7.924 -0.262 RESID 66 (Y): N 117.664 117.664 117.487 0.177 RESID 66 (Y): HA 3.752 3.752 4.221 -0.469 RESID 66 (Y): C 179.253 179.253 178.401 0.852 RESID 66 (Y): CA 63.822 63.822 62.414 1.408 RESID 66 (Y): CB 38.532 38.532 38.259 0.273 RESID 66 (Y): H 8.105 8.105 8.497 -0.392 RESID 67 (Q): N 117.372 117.372 117.858 -0.486 RESID 67 (Q): HA 3.752 3.752 4.097 -0.345 RESID 67 (Q): C 180.322 180.322 179.106 1.216 RESID 67 (Q): CA 59.714 59.714 59.158 0.556 RESID 67 (Q): CB 27.759 27.759 28.456 -0.697 RESID 67 (Q): H 8.263 8.263 8.053 0.210 RESID 68 (E): N 122.805 122.805 118.462 4.343 RESID 68 (E): HA 4.130 4.130 4.116 0.014 RESID 68 (E): C 178.400 178.400 177.337 1.063 RESID 68 (E): CA 56.062 56.062 58.115 -2.053 RESID 68 (E): CB 41.955 41.955 29.152 12.803 RESID 68 (E): H 8.525 8.525 8.135 0.390 RESID 69 (K): N 116.254 116.254 117.119 -0.865 RESID 69 (K): HA 4.223 4.223 4.177 0.046 RESID 69 (K): C 176.090 176.090 176.386 -0.296 RESID 69 (K): CA 54.692 54.692 55.127 -0.434 RESID 69 (K): CB 31.685 31.685 31.832 -0.147 RESID 69 (K): H 7.413 7.413 7.407 0.006 RESID 70 (G): N 105.876 105.876 106.280 -0.404 RESID 70 (G): C 174.602 174.602 174.785 -0.183 RESID 70 (G): CA 45.197 45.197 45.029 0.168 RESID 70 (G): H 7.770 7.770 7.800 -0.030 RESID 71 (Y): N 124.341 124.341 121.531 2.810 RESID 71 (Y): HA 4.795 4.795 4.688 0.107 RESID 71 (Y): C 177.082 177.082 176.182 0.900 RESID 71 (Y): CA 57.431 57.431 56.551 0.880 RESID 71 (Y): CB 36.524 36.524 36.234 0.290 RESID 71 (Y): H 8.387 8.387 7.875 0.512 RESID 72 (V): N 113.636 113.636 122.624 -8.988 RESID 72 (V): HA 4.010 4.010 3.896 0.114 RESID 72 (V): C 176.989 176.989 176.740 0.249 RESID 72 (V): CA 64.251 64.251 64.498 -0.247 RESID 72 (V): CB 31.440 31.440 31.881 -0.441 RESID 72 (V): H 7.239 7.239 7.754 -0.515 RESID 73 (L): N 120.170 120.170 117.870 2.300 RESID 73 (L): HA 4.487 4.487 4.374 0.113 RESID 73 (L): C 176.927 176.927 176.236 0.691 RESID 73 (L): CA 54.474 54.474 54.608 -0.134 RESID 73 (L): CB 41.819 41.819 41.349 0.470 RESID 73 (L): H 8.765 8.765 7.895 0.870 RESID 74 (A): N 122.084 122.084 121.455 0.629 RESID 74 (A): HA 4.537 4.537 4.902 -0.365 RESID 74 (A): C 177.516 177.516 176.883 0.633 RESID 74 (A): CA 52.329 52.329 51.407 0.921 RESID 74 (A): CB 21.065 21.065 20.235 0.830 RESID 74 (A): H 7.322 7.322 7.302 0.020 RESID 75 (R): N 118.061 118.061 122.926 -4.865 RESID 75 (R): HA 4.606 4.606 4.571 0.035 RESID 75 (R): C 173.036 173.036 173.856 -0.820 RESID 75 (R): CA 54.604 54.604 55.379 -0.775 RESID 75 (R): CB 34.037 34.037 34.147 -0.110 RESID 75 (R): H 8.521 8.521 8.851 -0.330 RESID 76 (A): N 122.847 122.847 128.556 -5.709 RESID 76 (A): HA 5.533 5.533 5.182 0.351 RESID 76 (A): C 176.028 176.028 175.665 0.363 RESID 76 (A): CA 50.219 50.219 50.599 -0.380 RESID 76 (A): CB 22.464 22.464 20.838 1.626 RESID 76 (A): H 8.553 8.553 8.682 -0.129 RESID 77 (F): N 117.410 117.410 119.165 -1.755 RESID 77 (F): HA 4.922 4.922 5.052 -0.130 RESID 77 (F): C 172.091 172.091 173.367 -1.276 RESID 77 (F): CA 55.697 55.697 55.532 0.165 RESID 77 (F): CB 41.637 41.637 41.811 -0.174 RESID 77 (F): H 9.079 9.079 8.575 0.504 RESID 78 (L): N 123.541 123.541 123.418 0.123 RESID 78 (L): HA 5.023 5.023 4.894 0.129 RESID 78 (L): C 174.494 174.494 175.068 -0.574 RESID 78 (L): CA 51.328 51.328 51.051 0.277 RESID 78 (L): CB 42.774 42.774 45.112 -2.338 RESID 78 (L): H 9.031 9.031 8.798 0.233 RESID 79 (P): HA 4.661 4.661 4.556 0.105 RESID 79 (P): C 176.239 176.239 176.384 -0.145 RESID 79 (P): CA 62.067 62.067 62.905 -0.838 RESID 79 (P): CB 32.672 32.672 31.579 1.093 RESID 80 (A): N 124.122 124.122 129.650 -5.528 RESID 80 (A): HA 4.379 4.379 4.424 -0.045 RESID 80 (A): C 177.807 177.807 176.673 1.134 RESID 80 (A): CA 53.291 53.291 51.584 1.707 RESID 80 (A): CB 17.692 17.692 18.139 -0.447 RESID 80 (A): H 8.488 8.488 8.621 -0.133 RESID 81 (Q): N 118.018 118.018 121.807 -3.789 RESID 81 (Q): HA 5.234 5.234 4.379 0.855 RESID 81 (Q): C 173.284 173.284 175.149 -1.865 RESID 81 (Q): CA 55.332 55.332 54.945 0.387 RESID 81 (Q): CB 31.580 31.580 28.589 2.991 RESID 81 (Q): H 8.157 8.157 7.897 0.260 RESID 83 (I): HA 4.121 4.121 3.814 0.307 RESID 83 (I): C 175.873 175.873 176.643 -0.770 RESID 83 (I): CA 62.249 62.249 61.890 0.359 RESID 83 (I): CB 37.495 37.495 38.123 -0.629 RESID 84 (Q): N 126.522 126.522 124.627 1.895 RESID 84 (Q): HA 4.111 4.111 4.201 -0.090 RESID 84 (Q): C 176.028 176.028 176.309 -0.281 RESID 84 (Q): CA 61.521 61.521 56.167 5.354 RESID 84 (Q): CB 37.464 37.464 29.085 8.379 RESID 84 (Q): H 8.679 8.679 8.534 0.145 RESID 85 (D): HA 4.488 4.488 4.492 -0.004 RESID 85 (D): C 176.709 176.709 175.462 1.247 RESID 85 (D): CA 54.513 54.513 53.927 0.586 RESID 85 (D): CB 40.643 40.643 39.579 1.064 RESID 86 (G): N 104.397 104.397 106.950 -2.553 RESID 86 (G): C 174.308 174.308 172.908 1.400 RESID 86 (G): CA 46.323 46.323 45.787 0.536 RESID 86 (G): H 8.310 8.310 7.820 0.490 RESID 87 (T): N 119.045 119.045 121.017 -1.972 RESID 87 (T): HA 4.670 4.670 4.963 -0.293 RESID 87 (T): C 172.943 172.943 173.388 -0.445 RESID 87 (T): CA 61.905 61.905 62.151 -0.246 RESID 87 (T): CB 68.779 68.779 69.724 -0.945 RESID 87 (T): H 7.877 7.877 7.715 0.162 RESID 88 (V): N 127.859 127.859 120.743 7.116 RESID 88 (V): HA 4.110 4.110 4.480 -0.370 RESID 88 (V): C 174.463 174.463 174.321 0.142 RESID 88 (V): CA 61.157 61.157 59.746 1.411 RESID 88 (V): CB 33.237 33.237 33.655 -0.418 RESID 88 (V): H 8.241 8.241 8.019 0.222 RESID 89 (R): N 129.825 129.825 127.384 2.441 RESID 89 (R): HA 5.234 5.234 5.199 0.035 RESID 89 (R): C 175.470 175.470 175.555 -0.085 RESID 89 (R): CA 55.357 55.357 54.743 0.614 RESID 89 (R): CB 31.594 31.594 31.785 -0.191 RESID 89 (R): H 9.541 9.541 8.661 0.880 RESID 90 (I): N 123.428 123.428 127.828 -4.400 RESID 90 (I): HA 4.299 4.299 4.361 -0.062 RESID 90 (I): C 174.106 174.106 174.664 -0.558 RESID 90 (I): CA 60.444 60.444 60.633 -0.189 RESID 90 (I): CB 41.390 41.390 39.650 1.740 RESID 90 (I): H 8.641 8.641 9.184 -0.543 RESID 91 (E): N 126.760 126.760 128.187 -1.427 RESID 91 (E): HA 4.903 4.903 4.983 -0.080 RESID 91 (E): C 174.246 174.246 175.617 -1.371 RESID 91 (E): CA 54.422 54.422 54.854 -0.432 RESID 91 (E): CB 32.035 32.035 30.858 1.177 RESID 91 (E): H 8.388 8.388 8.870 -0.482 RESID 92 (V): N 122.222 122.222 125.692 -3.470 RESID 92 (V): HA 4.385 4.385 4.007 0.378 RESID 92 (V): C 174.835 174.835 174.915 -0.080 RESID 92 (V): CA 61.066 61.066 61.663 -0.597 RESID 92 (V): CB 33.946 33.946 31.614 2.332 RESID 92 (V): H 8.790 8.790 8.955 -0.165 RESID 93 (L): N 128.617 128.617 130.687 -2.070 RESID 93 (L): HA 4.812 4.812 4.579 0.233 RESID 93 (L): C 176.540 176.540 176.609 -0.069 RESID 93 (L): CA 53.148 53.148 53.902 -0.754 RESID 93 (L): CB 43.229 43.229 41.478 1.751 RESID 93 (L): H 8.980 8.980 8.485 0.495 RESID 94 (E): N 123.476 123.476 125.465 -1.989 RESID 94 (E): HA 3.821 3.821 4.072 -0.251 RESID 94 (E): C 175.408 175.408 176.249 -0.841 RESID 94 (E): CA 57.797 57.797 57.664 0.133 RESID 94 (E): CB 29.676 29.676 30.144 -0.468 RESID 94 (E): H 8.930 8.930 8.059 0.871 N HA C CA CB H RESID 9 (V): -2.801 -0.126 -0.088 -1.349 -0.909 -1.416 RESID 10 (D): ----- -0.054 ----- -0.467 -0.918 ----- RESID 11 (D): ----- -0.196 0.575 1.552 0.090 ----- RESID 12 (D): 1.195 0.045 -0.843 -1.247 -0.415 0.399 RESID 13 (D): -1.016 -0.073 1.825 -0.127 1.429 0.291 RESID 14 (K): 0.050 -0.032 1.185 0.085 -1.826 0.145 RESID 15 (M): 2.018 0.372 1.152 0.072 0.851 -0.313 RESID 16 (G): 0.628 ----- 0.654 0.977 ----- 0.047 RESID 17 (G): -3.282 ----- -1.512 1.803 ----- -0.217 RESID 18 (P): ----- 0.514 -0.965 0.051 2.921 ----- RESID 19 (T): -0.702 0.456 -0.902 -1.900 2.398 -0.494 RESID 20 (V): -5.762 0.344 -1.309 -1.515 2.071 -0.109 RESID 21 (L): -3.794 -0.215 -0.300 0.168 -0.963 -0.616 RESID 22 (V): 0.234 -0.205 -0.694 -0.559 1.193 0.009 RESID 23 (K): -2.319 0.069 0.198 -0.525 0.607 0.605 RESID 24 (R): -1.744 -0.115 -1.379 -0.898 -0.280 0.200 RESID 25 (F): -1.269 0.246 -1.019 -0.528 1.536 -0.087 RESID 26 (Q): -1.052 -0.149 -0.392 0.093 -0.294 -0.383 RESID 27 (L): -0.987 -0.133 0.519 0.088 1.069 -0.233 RESID 28 (S): -2.187 0.151 -0.618 0.426 0.401 -0.716 RESID 29 (G): -2.167 ----- 0.088 -0.017 ----- -0.188 RESID 30 (N): -4.498 -0.078 0.307 0.992 -0.287 1.337 RESID 31 (R): -0.225 -0.098 -0.007 -0.030 1.085 -0.002 RESID 32 (Q): 2.997 -0.180 -0.749 -0.488 -0.155 1.361 RESID 33 (F): -7.451 0.132 -0.551 -1.082 1.377 -0.906 RESID 34 (D): -0.444 -0.080 -1.211 -0.605 -0.556 -0.048 RESID 35 (D): -2.399 -0.247 -0.713 -1.272 -1.087 -0.298 RESID 36 (R): -1.335 -0.044 0.653 0.333 -0.728 0.146 RESID 37 (R): -0.915 -0.053 -0.276 -0.782 0.445 -0.196 RESID 38 (L): -3.159 -0.120 -0.284 0.112 0.737 -0.315 RESID 39 (L): -3.604 0.015 2.064 -0.026 0.468 0.513 RESID 40 (A): 0.119 0.046 0.208 -0.011 -0.495 -0.335 RESID 41 (L): -3.042 0.062 0.661 -1.297 -0.068 -0.413 RESID 42 (L): 0.870 -0.169 0.285 1.603 3.458 -0.335 RESID 43 (H): -2.331 0.052 -0.906 0.497 1.822 -0.549 RESID 44 (D): -0.497 -0.078 0.542 -0.013 -1.482 1.351 RESID 45 (L): -1.341 -0.449 -2.126 1.538 1.444 -0.278 RESID 46 (P): ----- -0.351 -0.475 1.843 -3.439 ----- RESID 47 (G): 1.188 ----- -0.369 -0.277 ----- 0.539 RESID 48 (Q): -0.632 -0.045 0.350 1.404 -1.251 0.396 RESID 49 (E): -0.968 0.195 0.136 -0.426 -0.045 -0.259 RESID 50 (L): -0.996 0.380 -0.172 1.120 3.550 -0.120 RESID 51 (N): -3.916 0.610 -0.288 -1.590 0.253 0.122 RESID 52 (L): -1.459 0.046 0.277 0.230 1.154 0.027 RESID 53 (S): 1.303 0.390 1.303 0.480 -0.333 -0.102 RESID 54 (Q): 1.858 0.184 0.751 0.559 1.260 0.683 RESID 55 (L): 2.072 0.259 -0.018 0.007 -0.004 0.275 RESID 56 (H): 4.562 -0.116 2.691 2.712 1.828 0.665 RESID 57 (A): 0.818 0.258 0.791 0.239 -0.135 0.704 RESID 58 (A): 2.417 -0.152 -0.344 0.327 -0.837 0.247 RESID 59 (A): -2.785 -0.347 0.203 0.451 -0.772 -0.102 RESID 60 (A): -1.059 0.135 -0.376 -0.140 -0.843 0.375 RESID 61 (R): -2.051 0.151 1.394 0.108 1.152 0.163 RESID 62 (I): -1.443 -0.246 0.611 -0.038 -1.415 0.000 RESID 63 (G): -1.569 ----- 0.511 0.364 ----- -0.749 RESID 64 (D): -1.293 -0.154 0.429 0.595 -0.851 0.667 RESID 65 (F): 0.724 0.224 -0.362 -0.276 0.559 -0.262 RESID 66 (Y): 0.177 -0.469 0.852 1.408 0.273 -0.392 RESID 67 (Q): -0.486 -0.345 1.216 0.556 -0.697 0.210 RESID 68 (E): 4.343 0.014 1.063 -2.053 12.803 0.390 RESID 69 (K): -0.865 0.046 -0.296 -0.434 -0.147 0.006 RESID 70 (G): -0.404 ----- -0.183 0.168 ----- -0.030 RESID 71 (Y): 2.810 0.107 0.900 0.880 0.290 0.512 RESID 72 (V): -8.988 0.114 0.249 -0.247 -0.441 -0.515 RESID 73 (L): 2.300 0.113 0.691 -0.134 0.470 0.870 RESID 74 (A): 0.629 -0.365 0.633 0.921 0.830 0.020 RESID 75 (R): -4.865 0.035 -0.820 -0.775 -0.110 -0.330 RESID 76 (A): -5.709 0.351 0.363 -0.380 1.626 -0.129 RESID 77 (F): -1.755 -0.130 -1.276 0.165 -0.174 0.504 RESID 78 (L): 0.123 0.129 -0.574 0.277 -2.338 0.233 RESID 79 (P): ----- 0.105 -0.145 -0.838 1.093 ----- RESID 80 (A): -5.528 -0.045 1.134 1.707 -0.447 -0.133 RESID 81 (Q): -3.789 0.855 -1.865 0.387 2.991 0.260 RESID 83 (I): ----- 0.307 -0.770 0.359 -0.629 ----- RESID 84 (Q): 1.895 -0.090 -0.281 5.354 8.379 0.145 RESID 85 (D): ----- -0.004 1.247 0.586 1.064 ----- RESID 86 (G): -2.553 ----- 1.400 0.536 ----- 0.490 RESID 87 (T): -1.972 -0.293 -0.445 -0.246 -0.945 0.162 RESID 88 (V): 7.116 -0.370 0.142 1.411 -0.418 0.222 RESID 89 (R): 2.441 0.035 -0.085 0.614 -0.191 0.880 RESID 90 (I): -4.400 -0.062 -0.558 -0.189 1.740 -0.543 RESID 91 (E): -1.427 -0.080 -1.371 -0.432 1.177 -0.482 RESID 92 (V): -3.470 0.378 -0.080 -0.597 2.332 -0.165 RESID 93 (L): -2.070 0.233 -0.069 -0.754 1.751 0.495 RESID 94 (E): -1.989 -0.251 -0.841 0.133 -0.468 0.871 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 78 Average Difference: 1.075 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 93 Average Difference: -0.049 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 85 Average Difference: -0.016 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 86 Average Difference: -0.135 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 2.160 ppm Count: 79 Average Difference: -0.573 +/- 2.096 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 78 Average Difference: -0.061 +/- 0.505 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.545 0.092 RESID 8 (H): C 174.897 174.897 174.829 0.068 RESID 8 (H): CA 56.534 56.534 56.029 0.505 RESID 8 (H): CB 31.030 31.030 29.751 1.279 RESID 9 (V): N 121.834 121.834 120.049 1.785 RESID 9 (V): HA 4.111 4.111 4.126 -0.015 RESID 9 (V): C 175.486 175.486 174.051 1.435 RESID 9 (V): CA 62.115 62.115 61.833 0.282 RESID 9 (V): CB 33.036 33.036 32.861 0.174 RESID 9 (V): H 7.998 7.998 7.459 0.539 RESID 10 (D): HA 4.583 4.583 5.252 -0.669 RESID 10 (D): CA 54.510 54.510 52.715 1.795 RESID 10 (D): CB 41.545 41.545 44.191 -2.646 RESID 11 (D): HA 4.583 4.583 4.506 0.077 RESID 11 (D): C 176.012 176.012 175.784 0.228 RESID 11 (D): CA 54.692 54.692 55.514 -0.822 RESID 11 (D): CB 41.545 41.545 40.134 1.411 RESID 12 (D): N 120.751 120.751 124.307 -3.556 RESID 12 (D): HA 4.581 4.581 4.564 0.017 RESID 12 (D): C 176.385 176.385 176.061 0.324 RESID 12 (D): CA 54.695 54.695 55.883 -1.188 RESID 12 (D): CB 41.363 41.363 41.994 -0.631 RESID 12 (D): H 8.249 8.249 8.168 0.081 RESID 13 (D): N 120.536 120.536 119.666 0.870 RESID 13 (D): HA 4.576 4.576 4.744 -0.168 RESID 13 (D): C 176.818 176.818 174.847 1.971 RESID 13 (D): CA 54.877 54.877 53.818 1.059 RESID 13 (D): CB 41.318 41.318 41.647 -0.329 RESID 13 (D): H 8.291 8.291 8.386 -0.095 RESID 14 (K): N 120.496 120.496 126.865 -6.369 RESID 14 (K): HA 4.303 4.303 4.645 -0.342 RESID 14 (K): C 177.190 177.190 175.094 2.096 RESID 14 (K): CA 56.788 56.788 56.138 0.650 RESID 14 (K): CB 32.399 32.399 31.739 0.660 RESID 14 (K): H 8.181 8.181 8.597 -0.416 RESID 15 (M): N 119.518 119.518 121.679 -2.161 RESID 15 (M): HA 4.546 4.546 4.635 -0.089 RESID 15 (M): C 176.881 176.881 177.661 -0.780 RESID 15 (M): CA 55.696 55.696 56.509 -0.813 RESID 15 (M): CB 32.490 32.490 34.014 -1.524 RESID 15 (M): H 8.276 8.276 8.451 -0.175 RESID 16 (G): N 109.506 109.506 107.385 2.121 RESID 16 (G): C 174.432 174.432 174.905 -0.473 RESID 16 (G): CA 45.498 45.498 45.113 0.385 RESID 16 (G): H 8.373 8.373 8.460 -0.087 RESID 17 (G): N 108.711 108.711 107.380 1.331 RESID 17 (G): C 171.409 171.409 171.524 -0.115 RESID 17 (G): CA 44.685 44.685 44.604 0.081 RESID 17 (G): H 8.116 8.116 7.567 0.549 RESID 18 (P): HA 4.744 4.744 4.413 0.331 RESID 18 (P): C 176.462 176.462 176.989 -0.527 RESID 18 (P): CA 62.795 62.795 62.666 0.129 RESID 18 (P): CB 35.220 35.220 32.421 2.799 RESID 19 (T): N 111.524 111.524 112.718 -1.194 RESID 19 (T): HA 4.744 4.744 4.600 0.144 RESID 19 (T): C 173.827 173.827 174.480 -0.653 RESID 19 (T): CA 59.988 59.988 60.920 -0.932 RESID 19 (T): CB 71.622 71.622 69.702 1.920 RESID 19 (T): H 8.229 8.229 8.212 0.017 RESID 20 (V): N 119.259 119.259 125.454 -6.195 RESID 20 (V): HA 4.378 4.378 4.187 0.191 RESID 20 (V): C 173.718 173.718 174.427 -0.709 RESID 20 (V): CA 59.714 59.714 60.980 -1.266 RESID 20 (V): CB 35.482 35.482 34.197 1.285 RESID 20 (V): H 8.740 8.740 8.992 -0.252 RESID 21 (L): N 127.557 127.557 130.743 -3.186 RESID 21 (L): HA 4.427 4.427 4.457 -0.030 RESID 21 (L): C 175.362 175.362 175.870 -0.508 RESID 21 (L): CA 54.604 54.604 54.743 -0.140 RESID 21 (L): CB 40.720 40.720 41.646 -0.926 RESID 21 (L): H 8.229 8.229 8.632 -0.403 RESID 22 (V): N 128.501 128.501 128.040 0.461 RESID 22 (V): HA 3.648 3.648 3.883 -0.235 RESID 22 (V): C 175.346 175.346 175.600 -0.254 RESID 22 (V): CA 63.146 63.146 63.707 -0.561 RESID 22 (V): CB 32.151 32.151 31.145 1.006 RESID 22 (V): H 8.132 8.132 8.049 0.083 RESID 23 (K): N 127.302 127.302 129.690 -2.388 RESID 23 (K): HA 4.420 4.420 4.465 -0.045 RESID 23 (K): C 176.385 176.385 175.896 0.489 RESID 23 (K): CA 56.975 56.975 56.824 0.151 RESID 23 (K): CB 34.150 34.150 33.827 0.323 RESID 23 (K): H 9.694 9.694 8.898 0.796 RESID 24 (R): N 114.443 114.443 116.244 -1.801 RESID 24 (R): HA 4.468 4.468 4.562 -0.094 RESID 24 (R): C 172.401 172.401 173.710 -1.309 RESID 24 (R): CA 54.596 54.596 55.569 -0.973 RESID 24 (R): CB 32.125 32.125 32.223 -0.098 RESID 24 (R): H 7.735 7.735 7.728 0.007 RESID 25 (F): N 117.669 117.669 118.559 -0.890 RESID 25 (F): HA 5.561 5.561 5.445 0.116 RESID 25 (F): C 174.618 174.618 175.553 -0.935 RESID 25 (F): CA 56.333 56.333 56.592 -0.259 RESID 25 (F): CB 42.319 42.319 41.178 1.141 RESID 25 (F): H 8.550 8.550 8.591 -0.041 RESID 26 (Q): N 121.215 121.215 121.536 -0.321 RESID 26 (Q): HA 4.576 4.576 4.804 -0.228 RESID 26 (Q): C 173.904 173.904 174.053 -0.149 RESID 26 (Q): CA 54.695 54.695 54.213 0.482 RESID 26 (Q): CB 32.077 32.077 32.185 -0.108 RESID 26 (Q): H 8.926 8.926 9.206 -0.280 RESID 27 (L): N 126.971 126.971 127.793 -0.822 RESID 27 (L): HA 5.285 5.285 5.305 -0.020 RESID 27 (L): C 177.098 177.098 176.887 0.211 RESID 27 (L): CA 53.512 53.512 53.516 -0.004 RESID 27 (L): CB 44.048 44.048 42.978 1.070 RESID 27 (L): H 8.906 8.906 8.207 0.699 RESID 28 (S): N 114.562 114.562 118.068 -3.506 RESID 28 (S): HA 4.866 4.866 4.778 0.088 RESID 28 (S): C 173.811 173.811 174.237 -0.426 RESID 28 (S): CA 57.249 57.249 57.122 0.127 RESID 28 (S): CB 65.161 65.161 64.977 0.184 RESID 28 (S): H 8.114 8.114 8.999 -0.885 RESID 29 (G): N 112.273 112.273 112.506 -0.233 RESID 29 (G): C 173.548 173.548 172.952 0.596 RESID 29 (G): CA 45.235 45.235 45.173 0.062 RESID 29 (G): H 8.714 8.714 8.748 -0.034 RESID 30 (N): N 114.106 114.106 118.313 -4.207 RESID 30 (N): HA 4.536 4.536 4.815 -0.279 RESID 30 (N): C 174.804 174.804 174.329 0.475 RESID 30 (N): CA 53.876 53.876 52.518 1.358 RESID 30 (N): CB 37.495 37.495 38.134 -0.639 RESID 30 (N): H 9.436 9.436 8.001 1.435 RESID 31 (R): N 124.382 124.382 123.548 0.834 RESID 31 (R): HA 4.408 4.408 4.528 -0.120 RESID 31 (R): C 177.656 177.656 177.332 0.324 RESID 31 (R): CA 57.066 57.066 56.903 0.164 RESID 31 (R): CB 32.689 32.689 32.037 0.652 RESID 31 (R): H 9.427 9.427 9.557 -0.130 RESID 32 (Q): N 122.307 122.307 117.817 4.490 RESID 32 (Q): HA 3.804 3.804 3.931 -0.127 RESID 32 (Q): C 175.005 175.005 175.920 -0.915 RESID 32 (Q): CA 57.243 57.243 57.694 -0.451 RESID 32 (Q): CB 28.850 28.850 28.969 -0.119 RESID 32 (Q): H 10.333 10.333 8.994 1.339 RESID 33 (F): N 110.633 110.633 117.544 -6.911 RESID 33 (F): HA 4.815 4.815 4.590 0.225 RESID 33 (F): C 174.215 174.215 174.574 -0.359 RESID 33 (F): CA 55.514 55.514 56.532 -1.018 RESID 33 (F): CB 43.006 43.006 41.444 1.562 RESID 33 (F): H 6.698 6.698 7.484 -0.786 RESID 34 (D): N 120.588 120.588 121.357 -0.769 RESID 34 (D): HA 4.547 4.547 4.540 0.007 RESID 34 (D): C 175.253 175.253 176.442 -1.189 RESID 34 (D): CA 52.684 52.684 53.316 -0.632 RESID 34 (D): CB 42.276 42.276 41.838 0.438 RESID 34 (D): H 8.477 8.477 8.389 0.088 RESID 35 (D): N 118.353 118.353 120.605 -2.252 RESID 35 (D): HA 4.022 4.022 4.269 -0.247 RESID 35 (D): C 177.826 177.826 178.458 -0.632 RESID 35 (D): CA 57.607 57.607 57.953 -0.346 RESID 35 (D): CB 39.771 39.771 40.633 -0.862 RESID 35 (D): H 8.507 8.507 8.618 -0.111 RESID 36 (R): N 117.028 117.028 119.463 -2.435 RESID 36 (R): HA 3.873 3.873 3.889 -0.016 RESID 36 (R): C 179.206 179.206 178.140 1.066 RESID 36 (R): CA 59.610 59.610 59.309 0.300 RESID 36 (R): CB 29.422 29.422 30.148 -0.726 RESID 36 (R): H 8.111 8.111 8.004 0.107 RESID 37 (R): N 119.265 119.265 118.934 0.331 RESID 37 (R): HA 4.020 4.020 4.031 -0.011 RESID 37 (R): C 177.950 177.950 177.865 0.085 RESID 37 (R): CA 57.698 57.698 58.417 -0.719 RESID 37 (R): CB 30.124 30.124 29.526 0.598 RESID 37 (R): H 7.826 7.826 7.949 -0.123 RESID 38 (L): N 115.462 115.462 117.962 -2.500 RESID 38 (L): HA 3.819 3.819 3.928 -0.109 RESID 38 (L): C 179.067 179.067 178.986 0.081 RESID 38 (L): CA 56.333 56.333 55.677 0.656 RESID 38 (L): CB 42.046 42.046 41.833 0.213 RESID 38 (L): H 7.365 7.365 7.585 -0.220 RESID 39 (L): N 117.922 117.922 121.205 -3.283 RESID 39 (L): HA 3.823 3.823 3.796 0.027 RESID 39 (L): C 181.051 181.051 178.821 2.230 RESID 39 (L): CA 57.607 57.607 57.895 -0.288 RESID 39 (L): CB 41.089 41.089 40.963 0.126 RESID 39 (L): H 9.081 9.081 8.299 0.782 RESID 40 (A): N 121.136 121.136 121.063 0.073 RESID 40 (A): HA 4.077 4.077 4.040 0.037 RESID 40 (A): C 180.059 180.059 179.656 0.403 RESID 40 (A): CA 54.514 54.514 54.480 0.034 RESID 40 (A): CB 17.716 17.716 18.145 -0.429 RESID 40 (A): H 7.266 7.266 7.839 -0.573 RESID 41 (L): N 115.253 115.253 118.393 -3.140 RESID 41 (L): HA 4.128 4.128 3.996 0.132 RESID 41 (L): C 177.966 177.966 177.321 0.645 RESID 41 (L): CA 55.971 55.971 57.206 -1.235 RESID 41 (L): CB 42.093 42.093 42.100 -0.007 RESID 41 (L): H 7.215 7.215 7.306 -0.091 RESID 42 (L): N 116.365 116.365 115.282 1.083 RESID 42 (L): HA 4.298 4.298 4.486 -0.188 RESID 42 (L): C 177.842 177.842 177.573 0.269 RESID 42 (L): CA 53.232 53.232 51.696 1.536 RESID 42 (L): CB 41.955 41.955 38.449 3.506 RESID 42 (L): H 7.392 7.392 7.917 -0.525 RESID 43 (H): N 117.222 117.222 119.663 -2.441 RESID 43 (H): HA 4.279 4.279 4.214 0.065 RESID 43 (H): C 174.494 174.494 175.409 -0.915 RESID 43 (H): CA 59.428 59.428 59.017 0.411 RESID 43 (H): CB 31.216 31.216 29.406 1.810 RESID 43 (H): H 7.012 7.012 7.571 -0.559 RESID 44 (D): N 116.296 116.296 116.735 -0.439 RESID 44 (D): HA 4.338 4.338 4.307 0.031 RESID 44 (D): C 176.385 176.385 175.996 0.389 RESID 44 (D): CA 53.785 53.785 53.990 -0.205 RESID 44 (D): CB 38.989 38.989 40.474 -1.485 RESID 44 (D): H 9.235 9.235 7.982 1.253 RESID 45 (L): N 119.937 119.937 121.120 -1.183 RESID 45 (L): HA 4.212 4.212 4.674 -0.462 RESID 45 (L): C 173.563 173.563 175.279 -1.716 RESID 45 (L): CA 57.881 57.881 56.502 1.379 RESID 45 (L): CB 41.955 41.955 40.858 1.097 RESID 45 (L): H 7.866 7.866 7.976 -0.110 RESID 46 (P): HA 3.992 3.992 4.309 -0.317 RESID 46 (P): C 177.160 177.160 177.525 -0.365 RESID 46 (P): CA 65.036 65.036 63.196 1.840 RESID 46 (P): CB 29.032 29.032 32.439 -3.407 RESID 47 (G): N 111.431 111.431 110.512 0.919 RESID 47 (G): C 173.827 173.827 173.373 0.454 RESID 47 (G): CA 44.685 44.685 44.917 -0.232 RESID 47 (G): H 9.411 9.411 8.958 0.453 RESID 48 (Q): N 117.897 117.897 118.919 -1.022 RESID 48 (Q): HA 4.507 4.507 4.502 0.005 RESID 48 (Q): C 174.525 174.525 173.866 0.659 RESID 48 (Q): CA 54.695 54.695 53.509 1.186 RESID 48 (Q): CB 31.034 31.034 32.555 -1.521 RESID 48 (Q): H 7.871 7.871 7.356 0.515 RESID 49 (E): N 120.443 120.443 121.755 -1.312 RESID 49 (E): HA 4.815 4.815 4.383 0.432 RESID 49 (E): C 175.672 175.672 175.446 0.226 RESID 49 (E): CA 55.423 55.423 55.749 -0.326 RESID 49 (E): CB 30.224 30.224 29.402 0.822 RESID 49 (E): H 8.369 8.369 8.645 -0.276 RESID 50 (L): N 125.608 125.608 124.562 1.046 RESID 50 (L): HA 5.010 5.010 4.487 0.523 RESID 50 (L): C 176.338 176.338 176.922 -0.584 RESID 50 (L): CA 53.232 53.232 52.975 0.257 RESID 50 (L): CB 45.413 45.413 41.991 3.422 RESID 50 (L): H 8.663 8.663 7.671 0.992 RESID 51 (N): N 118.769 118.769 120.388 -1.619 RESID 51 (N): HA 5.183 5.183 5.092 0.091 RESID 51 (N): C 176.013 176.013 177.046 -1.033 RESID 51 (N): CA 50.600 50.600 52.333 -1.733 RESID 51 (N): CB 39.407 39.407 39.905 -0.498 RESID 51 (N): H 8.897 8.897 8.469 0.428 RESID 52 (L): N 118.818 118.818 119.937 -1.119 RESID 52 (L): HA 4.041 4.041 4.063 -0.022 RESID 52 (L): C 179.036 179.036 178.923 0.113 RESID 52 (L): CA 58.609 58.609 58.011 0.598 RESID 52 (L): CB 41.773 41.773 40.475 1.298 RESID 52 (L): H 8.585 8.585 8.446 0.139 RESID 53 (S): N 115.007 115.007 114.620 0.387 RESID 53 (S): HA 4.358 4.358 4.123 0.235 RESID 53 (S): C 178.307 178.307 177.134 1.173 RESID 53 (S): CA 62.270 62.270 61.837 0.433 RESID 53 (S): CB 62.340 62.340 62.822 -0.482 RESID 53 (S): H 8.385 8.385 8.714 -0.329 RESID 54 (Q): N 122.316 122.316 121.098 1.218 RESID 54 (Q): HA 4.219 4.219 4.127 0.092 RESID 54 (Q): C 179.361 179.361 178.481 0.880 RESID 54 (Q): CA 58.618 58.618 58.709 -0.091 RESID 54 (Q): CB 29.942 29.942 28.898 1.044 RESID 54 (Q): H 8.478 8.478 7.893 0.585 RESID 55 (L): N 122.348 122.348 120.980 1.368 RESID 55 (L): HA 4.209 4.209 3.991 0.218 RESID 55 (L): C 178.989 178.989 179.264 -0.275 RESID 55 (L): CA 57.972 57.972 58.457 -0.485 RESID 55 (L): CB 41.910 41.910 41.502 0.408 RESID 55 (L): H 8.354 8.354 7.748 0.606 RESID 56 (H): N 119.481 119.481 116.515 2.966 RESID 56 (H): HA 4.358 4.358 4.349 0.009 RESID 56 (H): C 179.671 179.671 177.452 2.219 RESID 56 (H): CA 60.757 60.757 59.700 1.057 RESID 56 (H): CB 30.670 30.670 29.943 0.727 RESID 56 (H): H 8.592 8.592 8.606 -0.014 RESID 57 (A): N 122.582 122.582 121.304 1.278 RESID 57 (A): HA 4.289 4.289 4.131 0.158 RESID 57 (A): C 179.919 179.919 179.089 0.830 RESID 57 (A): CA 54.877 54.877 54.680 0.197 RESID 57 (A): CB 17.716 17.716 18.086 -0.370 RESID 57 (A): H 8.091 8.091 7.810 0.281 RESID 58 (A): N 122.641 122.641 120.585 2.056 RESID 58 (A): HA 3.812 3.812 3.961 -0.149 RESID 58 (A): C 178.570 178.570 178.898 -0.328 RESID 58 (A): CA 55.149 55.149 54.913 0.236 RESID 58 (A): CB 17.677 17.677 18.442 -0.765 RESID 58 (A): H 7.835 7.835 7.690 0.145 RESID 59 (A): N 117.349 117.349 120.441 -3.092 RESID 59 (A): HA 3.802 3.802 4.102 -0.300 RESID 59 (A): C 179.360 179.360 179.407 -0.047 RESID 59 (A): CA 55.149 55.149 54.645 0.504 RESID 59 (A): CB 17.509 17.509 18.220 -0.710 RESID 59 (A): H 7.390 7.390 7.427 -0.037 RESID 60 (A): N 119.393 119.393 121.276 -1.883 RESID 60 (A): HA 4.279 4.279 4.065 0.214 RESID 60 (A): C 179.315 179.315 179.541 -0.226 RESID 60 (A): CA 54.644 54.644 54.846 -0.202 RESID 60 (A): CB 17.625 17.625 18.417 -0.792 RESID 60 (A): H 7.944 7.944 7.569 0.375 RESID 61 (R): N 116.621 116.621 118.176 -1.555 RESID 61 (R): HA 4.229 4.229 4.036 0.193 RESID 61 (R): C 180.214 180.214 178.980 1.234 RESID 61 (R): CA 59.519 59.519 59.434 0.086 RESID 61 (R): CB 31.216 31.216 30.092 1.124 RESID 61 (R): H 7.739 7.739 7.607 0.132 RESID 62 (I): N 117.642 117.642 118.773 -1.131 RESID 62 (I): HA 3.742 3.742 3.989 -0.247 RESID 62 (I): C 178.214 178.214 177.914 0.300 RESID 62 (I): CA 63.705 63.705 64.140 -0.435 RESID 62 (I): CB 36.221 36.221 37.703 -1.482 RESID 62 (I): H 7.315 7.315 7.270 0.045 RESID 63 (G): N 107.326 107.326 108.965 -1.639 RESID 63 (G): C 176.152 176.152 175.917 0.235 RESID 63 (G): CA 47.975 47.975 47.550 0.424 RESID 63 (G): H 7.862 7.862 8.426 -0.564 RESID 64 (D): N 121.729 121.729 122.343 -0.614 RESID 64 (D): HA 4.447 4.447 4.581 -0.134 RESID 64 (D): C 178.338 178.338 178.059 0.279 RESID 64 (D): CA 57.516 57.516 57.417 0.099 RESID 64 (D): CB 40.135 40.135 41.006 -0.871 RESID 64 (D): H 8.899 8.899 8.249 0.650 RESID 65 (F): N 122.347 122.347 122.536 -0.189 RESID 65 (F): HA 4.259 4.259 4.053 0.206 RESID 65 (F): C 176.989 176.989 177.168 -0.179 RESID 65 (F): CA 61.357 61.357 61.918 -0.561 RESID 65 (F): CB 39.589 39.589 38.975 0.614 RESID 65 (F): H 7.662 7.662 7.849 -0.187 RESID 66 (Y): N 117.664 117.664 117.921 -0.257 RESID 66 (Y): HA 3.752 3.752 4.204 -0.452 RESID 66 (Y): C 179.253 179.253 178.459 0.794 RESID 66 (Y): CA 63.822 63.822 62.707 1.115 RESID 66 (Y): CB 38.532 38.532 38.293 0.239 RESID 66 (Y): H 8.105 8.105 8.428 -0.323 RESID 67 (Q): N 117.372 117.372 117.412 -0.040 RESID 67 (Q): HA 3.752 3.752 4.173 -0.421 RESID 67 (Q): C 180.322 180.322 178.995 1.327 RESID 67 (Q): CA 59.714 59.714 58.993 0.721 RESID 67 (Q): CB 27.759 27.759 28.323 -0.564 RESID 67 (Q): H 8.263 8.263 7.964 0.299 RESID 68 (E): N 122.805 122.805 120.045 2.760 RESID 68 (E): HA 4.130 4.130 4.073 0.057 RESID 68 (E): C 178.400 178.400 177.366 1.034 RESID 68 (E): CA 56.062 56.062 58.930 -2.868 RESID 68 (E): CB 41.955 41.955 29.555 12.400 RESID 68 (E): H 8.525 8.525 8.076 0.449 RESID 69 (K): N 116.254 116.254 115.615 0.639 RESID 69 (K): HA 4.223 4.223 4.158 0.065 RESID 69 (K): C 176.090 176.090 176.402 -0.312 RESID 69 (K): CA 54.692 54.692 55.571 -0.879 RESID 69 (K): CB 31.685 31.685 31.984 -0.299 RESID 69 (K): H 7.413 7.413 7.251 0.162 RESID 70 (G): N 105.876 105.876 105.882 -0.006 RESID 70 (G): C 174.602 174.602 174.648 -0.046 RESID 70 (G): CA 45.197 45.197 44.802 0.395 RESID 70 (G): H 7.770 7.770 7.882 -0.112 RESID 71 (Y): N 124.341 124.341 121.973 2.368 RESID 71 (Y): HA 4.795 4.795 4.700 0.095 RESID 71 (Y): C 177.082 177.082 175.995 1.087 RESID 71 (Y): CA 57.431 57.431 57.130 0.301 RESID 71 (Y): CB 36.524 36.524 36.411 0.113 RESID 71 (Y): H 8.387 8.387 8.152 0.235 RESID 72 (V): N 113.636 113.636 122.238 -8.602 RESID 72 (V): HA 4.010 4.010 3.906 0.104 RESID 72 (V): C 176.989 176.989 176.672 0.317 RESID 72 (V): CA 64.251 64.251 64.508 -0.257 RESID 72 (V): CB 31.440 31.440 31.720 -0.280 RESID 72 (V): H 7.239 7.239 7.770 -0.531 RESID 73 (L): N 120.170 120.170 117.581 2.589 RESID 73 (L): HA 4.487 4.487 4.372 0.115 RESID 73 (L): C 176.927 176.927 175.430 1.497 RESID 73 (L): CA 54.474 54.474 54.188 0.286 RESID 73 (L): CB 41.819 41.819 40.732 1.087 RESID 73 (L): H 8.765 8.765 8.084 0.681 RESID 74 (A): N 122.084 122.084 121.616 0.468 RESID 74 (A): HA 4.537 4.537 5.276 -0.739 RESID 74 (A): C 177.516 177.516 176.004 1.512 RESID 74 (A): CA 52.329 52.329 51.016 1.313 RESID 74 (A): CB 21.065 21.065 21.731 -0.666 RESID 74 (A): H 7.322 7.322 7.426 -0.104 RESID 75 (R): N 118.061 118.061 121.476 -3.415 RESID 75 (R): HA 4.606 4.606 4.829 -0.223 RESID 75 (R): C 173.036 173.036 174.045 -1.009 RESID 75 (R): CA 54.604 54.604 52.953 1.651 RESID 75 (R): CB 34.037 34.037 35.096 -1.059 RESID 75 (R): H 8.521 8.521 8.760 -0.239 RESID 76 (A): N 122.847 122.847 121.523 1.324 RESID 76 (A): HA 5.533 5.533 5.102 0.431 RESID 76 (A): C 176.028 176.028 175.169 0.859 RESID 76 (A): CA 50.219 50.219 50.805 -0.586 RESID 76 (A): CB 22.464 22.464 21.885 0.579 RESID 76 (A): H 8.553 8.553 8.532 0.021 RESID 77 (F): N 117.410 117.410 118.884 -1.474 RESID 77 (F): HA 4.922 4.922 5.092 -0.170 RESID 77 (F): C 172.091 172.091 173.283 -1.192 RESID 77 (F): CA 55.697 55.697 55.304 0.393 RESID 77 (F): CB 41.637 41.637 41.964 -0.327 RESID 77 (F): H 9.079 9.079 8.649 0.430 RESID 78 (L): N 123.541 123.541 124.033 -0.492 RESID 78 (L): HA 5.023 5.023 4.641 0.382 RESID 78 (L): C 174.494 174.494 175.970 -1.476 RESID 78 (L): CA 51.328 51.328 51.383 -0.055 RESID 78 (L): CB 42.774 42.774 43.326 -0.552 RESID 78 (L): H 9.031 9.031 8.864 0.167 RESID 79 (P): HA 4.661 4.661 4.452 0.209 RESID 79 (P): C 176.239 176.239 177.263 -1.024 RESID 79 (P): CA 62.067 62.067 64.279 -2.212 RESID 79 (P): CB 32.672 32.672 32.144 0.528 RESID 80 (A): N 124.122 124.122 119.146 4.976 RESID 80 (A): HA 4.379 4.379 3.683 0.696 RESID 80 (A): C 177.807 177.807 178.920 -1.113 RESID 80 (A): CA 53.291 53.291 54.276 -0.985 RESID 80 (A): CB 17.692 17.692 17.392 0.300 RESID 80 (A): H 8.488 8.488 8.055 0.433 RESID 81 (Q): N 118.018 118.018 116.631 1.387 RESID 81 (Q): HA 5.234 5.234 3.974 1.260 RESID 81 (Q): C 173.284 173.284 176.559 -3.275 RESID 81 (Q): CA 55.332 55.332 58.419 -3.087 RESID 81 (Q): CB 31.580 31.580 27.169 4.411 RESID 81 (Q): H 8.157 8.157 8.596 -0.439 RESID 83 (I): HA 4.121 4.121 3.698 0.423 RESID 83 (I): C 175.873 175.873 174.572 1.301 RESID 83 (I): CA 62.249 62.249 62.245 0.004 RESID 83 (I): CB 37.495 37.495 37.355 0.140 RESID 84 (Q): N 126.522 126.522 122.606 3.916 RESID 84 (Q): HA 4.111 4.111 4.433 -0.322 RESID 84 (Q): C 176.028 176.028 175.699 0.329 RESID 84 (Q): CA 61.521 61.521 54.628 6.893 RESID 84 (Q): CB 37.464 37.464 29.987 7.477 RESID 84 (Q): H 8.679 8.679 8.251 0.428 RESID 85 (D): HA 4.488 4.488 4.406 0.082 RESID 85 (D): C 176.709 176.709 176.317 0.392 RESID 85 (D): CA 54.513 54.513 54.057 0.456 RESID 85 (D): CB 40.643 40.643 40.121 0.522 RESID 86 (G): N 104.397 104.397 112.888 -8.491 RESID 86 (G): C 174.308 174.308 173.594 0.714 RESID 86 (G): CA 46.323 46.323 45.017 1.306 RESID 86 (G): H 8.310 8.310 7.927 0.383 RESID 87 (T): N 119.045 119.045 121.747 -2.702 RESID 87 (T): HA 4.670 4.670 4.898 -0.228 RESID 87 (T): C 172.943 172.943 173.799 -0.856 RESID 87 (T): CA 61.905 61.905 63.097 -1.192 RESID 87 (T): CB 68.779 68.779 68.952 -0.173 RESID 87 (T): H 7.877 7.877 7.853 0.024 RESID 88 (V): N 127.859 127.859 120.412 7.447 RESID 88 (V): HA 4.110 4.110 4.519 -0.409 RESID 88 (V): C 174.463 174.463 174.212 0.251 RESID 88 (V): CA 61.157 61.157 59.638 1.519 RESID 88 (V): CB 33.237 33.237 33.560 -0.323 RESID 88 (V): H 8.241 8.241 8.196 0.045 RESID 89 (R): N 129.825 129.825 127.148 2.677 RESID 89 (R): HA 5.234 5.234 5.355 -0.121 RESID 89 (R): C 175.470 175.470 175.321 0.149 RESID 89 (R): CA 55.357 55.357 54.868 0.489 RESID 89 (R): CB 31.594 31.594 32.215 -0.621 RESID 89 (R): H 9.541 9.541 8.621 0.920 RESID 90 (I): N 123.428 123.428 125.858 -2.430 RESID 90 (I): HA 4.299 4.299 4.262 0.037 RESID 90 (I): C 174.106 174.106 174.313 -0.207 RESID 90 (I): CA 60.444 60.444 60.212 0.232 RESID 90 (I): CB 41.390 41.390 40.807 0.583 RESID 90 (I): H 8.641 8.641 9.080 -0.439 RESID 91 (E): N 126.760 126.760 127.010 -0.250 RESID 91 (E): HA 4.903 4.903 5.104 -0.201 RESID 91 (E): C 174.246 174.246 175.546 -1.300 RESID 91 (E): CA 54.422 54.422 54.700 -0.278 RESID 91 (E): CB 32.035 32.035 30.707 1.328 RESID 91 (E): H 8.388 8.388 8.626 -0.238 RESID 92 (V): N 122.222 122.222 125.135 -2.913 RESID 92 (V): HA 4.385 4.385 3.968 0.417 RESID 92 (V): C 174.835 174.835 174.537 0.298 RESID 92 (V): CA 61.066 61.066 62.050 -0.984 RESID 92 (V): CB 33.946 33.946 32.444 1.502 RESID 92 (V): H 8.790 8.790 8.849 -0.059 RESID 93 (L): N 128.617 128.617 129.585 -0.968 RESID 93 (L): HA 4.812 4.812 4.807 0.005 RESID 93 (L): C 176.540 176.540 175.975 0.565 RESID 93 (L): CA 53.148 53.148 53.407 -0.259 RESID 93 (L): CB 43.229 43.229 42.933 0.296 RESID 93 (L): H 8.980 8.980 9.023 -0.043 RESID 94 (E): N 123.476 123.476 125.833 -2.357 RESID 94 (E): HA 3.821 3.821 4.115 -0.294 RESID 94 (E): C 175.408 175.408 176.127 -0.719 RESID 94 (E): CA 57.797 57.797 56.861 0.936 RESID 94 (E): CB 29.676 29.676 29.932 -0.256 RESID 94 (E): H 8.930 8.930 8.620 0.310 N HA C CA CB H RESID 9 (V): 1.785 -0.015 1.435 0.282 0.174 0.539 RESID 10 (D): ----- -0.669 ----- 1.795 -2.646 ----- RESID 11 (D): ----- 0.077 0.228 -0.822 1.411 ----- RESID 12 (D): -3.556 0.017 0.324 -1.188 -0.631 0.081 RESID 13 (D): 0.870 -0.168 1.971 1.059 -0.329 -0.095 RESID 14 (K): -6.369 -0.342 2.096 0.650 0.660 -0.416 RESID 15 (M): -2.161 -0.089 -0.780 -0.813 -1.524 -0.175 RESID 16 (G): 2.121 ----- -0.473 0.385 ----- -0.087 RESID 17 (G): 1.331 ----- -0.115 0.081 ----- 0.549 RESID 18 (P): ----- 0.331 -0.527 0.129 2.799 ----- RESID 19 (T): -1.194 0.144 -0.653 -0.932 1.920 0.017 RESID 20 (V): -6.195 0.191 -0.709 -1.266 1.285 -0.252 RESID 21 (L): -3.186 -0.030 -0.508 -0.140 -0.926 -0.403 RESID 22 (V): 0.461 -0.235 -0.254 -0.561 1.006 0.083 RESID 23 (K): -2.388 -0.045 0.489 0.151 0.323 0.796 RESID 24 (R): -1.801 -0.094 -1.309 -0.973 -0.098 0.007 RESID 25 (F): -0.890 0.116 -0.935 -0.259 1.141 -0.041 RESID 26 (Q): -0.321 -0.228 -0.149 0.482 -0.108 -0.280 RESID 27 (L): -0.822 -0.020 0.211 -0.004 1.070 0.699 RESID 28 (S): -3.506 0.088 -0.426 0.127 0.184 -0.885 RESID 29 (G): -0.233 ----- 0.596 0.062 ----- -0.034 RESID 30 (N): -4.207 -0.279 0.475 1.358 -0.639 1.435 RESID 31 (R): 0.834 -0.120 0.324 0.164 0.652 -0.130 RESID 32 (Q): 4.490 -0.127 -0.915 -0.451 -0.119 1.339 RESID 33 (F): -6.911 0.225 -0.359 -1.018 1.562 -0.786 RESID 34 (D): -0.769 0.007 -1.189 -0.632 0.438 0.088 RESID 35 (D): -2.252 -0.247 -0.632 -0.346 -0.862 -0.111 RESID 36 (R): -2.435 -0.016 1.066 0.300 -0.726 0.107 RESID 37 (R): 0.331 -0.011 0.085 -0.719 0.598 -0.123 RESID 38 (L): -2.500 -0.109 0.081 0.656 0.213 -0.220 RESID 39 (L): -3.283 0.027 2.230 -0.288 0.126 0.782 RESID 40 (A): 0.073 0.037 0.403 0.034 -0.429 -0.573 RESID 41 (L): -3.140 0.132 0.645 -1.235 -0.007 -0.091 RESID 42 (L): 1.083 -0.188 0.269 1.536 3.506 -0.525 RESID 43 (H): -2.441 0.065 -0.915 0.411 1.810 -0.559 RESID 44 (D): -0.439 0.031 0.389 -0.205 -1.485 1.253 RESID 45 (L): -1.183 -0.462 -1.716 1.379 1.097 -0.110 RESID 46 (P): ----- -0.317 -0.365 1.840 -3.407 ----- RESID 47 (G): 0.919 ----- 0.454 -0.232 ----- 0.453 RESID 48 (Q): -1.022 0.005 0.659 1.186 -1.521 0.515 RESID 49 (E): -1.312 0.432 0.226 -0.326 0.822 -0.276 RESID 50 (L): 1.046 0.523 -0.584 0.257 3.422 0.992 RESID 51 (N): -1.619 0.091 -1.033 -1.733 -0.498 0.428 RESID 52 (L): -1.119 -0.022 0.113 0.598 1.298 0.139 RESID 53 (S): 0.387 0.235 1.173 0.433 -0.482 -0.329 RESID 54 (Q): 1.218 0.092 0.880 -0.091 1.044 0.585 RESID 55 (L): 1.368 0.218 -0.275 -0.485 0.408 0.606 RESID 56 (H): 2.966 0.009 2.219 1.057 0.727 -0.014 RESID 57 (A): 1.278 0.158 0.830 0.197 -0.370 0.281 RESID 58 (A): 2.056 -0.149 -0.328 0.236 -0.765 0.145 RESID 59 (A): -3.092 -0.300 -0.047 0.504 -0.710 -0.037 RESID 60 (A): -1.883 0.214 -0.226 -0.202 -0.792 0.375 RESID 61 (R): -1.555 0.193 1.234 0.086 1.124 0.132 RESID 62 (I): -1.131 -0.247 0.300 -0.435 -1.482 0.045 RESID 63 (G): -1.639 ----- 0.235 0.424 ----- -0.564 RESID 64 (D): -0.614 -0.134 0.279 0.099 -0.871 0.650 RESID 65 (F): -0.189 0.206 -0.179 -0.561 0.614 -0.187 RESID 66 (Y): -0.257 -0.452 0.794 1.115 0.239 -0.323 RESID 67 (Q): -0.040 -0.421 1.327 0.721 -0.564 0.299 RESID 68 (E): 2.760 0.057 1.034 -2.868 12.400 0.449 RESID 69 (K): 0.639 0.065 -0.312 -0.879 -0.299 0.162 RESID 70 (G): -0.006 ----- -0.046 0.395 ----- -0.112 RESID 71 (Y): 2.368 0.095 1.087 0.301 0.113 0.235 RESID 72 (V): -8.602 0.104 0.317 -0.257 -0.280 -0.531 RESID 73 (L): 2.589 0.115 1.497 0.286 1.087 0.681 RESID 74 (A): 0.468 -0.739 1.512 1.313 -0.666 -0.104 RESID 75 (R): -3.415 -0.223 -1.009 1.651 -1.059 -0.239 RESID 76 (A): 1.324 0.431 0.859 -0.586 0.579 0.021 RESID 77 (F): -1.474 -0.170 -1.192 0.393 -0.327 0.430 RESID 78 (L): -0.492 0.382 -1.476 -0.055 -0.552 0.167 RESID 79 (P): ----- 0.209 -1.024 -2.212 0.528 ----- RESID 80 (A): 4.976 0.696 -1.113 -0.985 0.300 0.433 RESID 81 (Q): 1.387 1.260 -3.275 -3.087 4.411 -0.439 RESID 83 (I): ----- 0.423 1.301 0.004 0.140 ----- RESID 84 (Q): 3.916 -0.322 0.329 6.893 7.477 0.428 RESID 85 (D): ----- 0.082 0.392 0.456 0.522 ----- RESID 86 (G): -8.491 ----- 0.714 1.306 ----- 0.383 RESID 87 (T): -2.702 -0.228 -0.856 -1.192 -0.173 0.024 RESID 88 (V): 7.447 -0.409 0.251 1.519 -0.323 0.045 RESID 89 (R): 2.677 -0.121 0.149 0.489 -0.621 0.920 RESID 90 (I): -2.430 0.037 -0.207 0.232 0.583 -0.439 RESID 91 (E): -0.250 -0.201 -1.300 -0.278 1.328 -0.238 RESID 92 (V): -2.913 0.417 0.298 -0.984 1.502 -0.059 RESID 93 (L): -0.968 0.005 0.565 -0.259 0.296 -0.043 RESID 94 (E): -2.357 -0.294 -0.719 0.936 -0.256 0.310 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 78 Average Difference: 0.725 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 93 Average Difference: -0.048 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 85 Average Difference: -0.074 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 86 Average Difference: -0.080 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 2.048 ppm Count: 79 Average Difference: -0.477 +/- 2.005 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 78 Average Difference: -0.106 +/- 0.468 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.769 -0.132 RESID 8 (H): C 174.897 174.897 173.814 1.083 RESID 8 (H): CA 56.534 56.534 54.952 1.582 RESID 8 (H): CB 31.030 31.030 28.986 2.044 RESID 9 (V): N 121.834 121.834 121.745 0.089 RESID 9 (V): HA 4.111 4.111 4.131 -0.020 RESID 9 (V): C 175.486 175.486 175.790 -0.304 RESID 9 (V): CA 62.115 62.115 63.121 -1.006 RESID 9 (V): CB 33.036 33.036 31.414 1.622 RESID 9 (V): H 7.998 7.998 7.886 0.112 RESID 10 (D): HA 4.583 4.583 4.851 -0.268 RESID 10 (D): CA 54.510 54.510 53.427 1.083 RESID 10 (D): CB 41.545 41.545 44.321 -2.776 RESID 11 (D): HA 4.583 4.583 4.377 0.206 RESID 11 (D): C 176.012 176.012 177.204 -1.192 RESID 11 (D): CA 54.692 54.692 56.003 -1.311 RESID 11 (D): CB 41.545 41.545 41.508 0.037 RESID 12 (D): N 120.751 120.751 117.466 3.285 RESID 12 (D): HA 4.581 4.581 4.257 0.324 RESID 12 (D): C 176.385 176.385 175.503 0.882 RESID 12 (D): CA 54.695 54.695 56.361 -1.666 RESID 12 (D): CB 41.363 41.363 40.547 0.816 RESID 12 (D): H 8.249 8.249 8.178 0.071 RESID 13 (D): N 120.536 120.536 120.006 0.530 RESID 13 (D): HA 4.576 4.576 4.624 -0.048 RESID 13 (D): C 176.818 176.818 174.635 2.183 RESID 13 (D): CA 54.877 54.877 54.436 0.441 RESID 13 (D): CB 41.318 41.318 41.487 -0.169 RESID 13 (D): H 8.291 8.291 8.147 0.144 RESID 14 (K): N 120.496 120.496 127.313 -6.817 RESID 14 (K): HA 4.303 4.303 4.314 -0.011 RESID 14 (K): C 177.190 177.190 175.165 2.025 RESID 14 (K): CA 56.788 56.788 56.041 0.747 RESID 14 (K): CB 32.399 32.399 31.308 1.091 RESID 14 (K): H 8.181 8.181 8.263 -0.082 RESID 15 (M): N 119.518 119.518 123.344 -3.826 RESID 15 (M): HA 4.546 4.546 4.631 -0.085 RESID 15 (M): C 176.881 176.881 176.602 0.279 RESID 15 (M): CA 55.696 55.696 54.501 1.195 RESID 15 (M): CB 32.490 32.490 33.674 -1.184 RESID 15 (M): H 8.276 8.276 8.205 0.071 RESID 16 (G): N 109.506 109.506 109.141 0.365 RESID 16 (G): C 174.432 174.432 173.713 0.719 RESID 16 (G): CA 45.498 45.498 45.084 0.414 RESID 16 (G): H 8.373 8.373 8.818 -0.445 RESID 17 (G): N 108.711 108.711 106.829 1.882 RESID 17 (G): C 171.409 171.409 171.471 -0.062 RESID 17 (G): CA 44.685 44.685 44.610 0.075 RESID 17 (G): H 8.116 8.116 7.529 0.587 RESID 18 (P): HA 4.744 4.744 4.389 0.355 RESID 18 (P): C 176.462 176.462 176.412 0.050 RESID 18 (P): CA 62.795 62.795 62.999 -0.204 RESID 18 (P): CB 35.220 35.220 32.318 2.902 RESID 19 (T): N 111.524 111.524 112.240 -0.716 RESID 19 (T): HA 4.744 4.744 4.564 0.180 RESID 19 (T): C 173.827 173.827 174.164 -0.337 RESID 19 (T): CA 59.988 59.988 60.670 -0.682 RESID 19 (T): CB 71.622 71.622 70.074 1.548 RESID 19 (T): H 8.229 8.229 8.293 -0.064 RESID 20 (V): N 119.259 119.259 125.232 -5.973 RESID 20 (V): HA 4.378 4.378 4.251 0.127 RESID 20 (V): C 173.718 173.718 174.548 -0.830 RESID 20 (V): CA 59.714 59.714 60.325 -0.611 RESID 20 (V): CB 35.482 35.482 33.359 2.123 RESID 20 (V): H 8.740 8.740 9.145 -0.405 RESID 21 (L): N 127.557 127.557 130.454 -2.897 RESID 21 (L): HA 4.427 4.427 4.437 -0.010 RESID 21 (L): C 175.362 175.362 175.605 -0.243 RESID 21 (L): CA 54.604 54.604 55.027 -0.423 RESID 21 (L): CB 40.720 40.720 42.034 -1.314 RESID 21 (L): H 8.229 8.229 8.683 -0.454 RESID 22 (V): N 128.501 128.501 126.877 1.624 RESID 22 (V): HA 3.648 3.648 3.885 -0.237 RESID 22 (V): C 175.346 175.346 175.221 0.125 RESID 22 (V): CA 63.146 63.146 62.626 0.520 RESID 22 (V): CB 32.151 32.151 31.706 0.445 RESID 22 (V): H 8.132 8.132 8.530 -0.398 RESID 23 (K): N 127.302 127.302 128.941 -1.639 RESID 23 (K): HA 4.420 4.420 4.549 -0.129 RESID 23 (K): C 176.385 176.385 176.034 0.351 RESID 23 (K): CA 56.975 56.975 56.917 0.058 RESID 23 (K): CB 34.150 34.150 34.344 -0.195 RESID 23 (K): H 9.694 9.694 9.022 0.672 RESID 24 (R): N 114.443 114.443 116.605 -2.162 RESID 24 (R): HA 4.468 4.468 4.628 -0.160 RESID 24 (R): C 172.401 172.401 173.747 -1.346 RESID 24 (R): CA 54.596 54.596 55.416 -0.820 RESID 24 (R): CB 32.125 32.125 32.660 -0.535 RESID 24 (R): H 7.735 7.735 7.787 -0.052 RESID 25 (F): N 117.669 117.669 118.787 -1.118 RESID 25 (F): HA 5.561 5.561 5.258 0.303 RESID 25 (F): C 174.618 174.618 175.457 -0.839 RESID 25 (F): CA 56.333 56.333 56.826 -0.493 RESID 25 (F): CB 42.319 42.319 40.998 1.321 RESID 25 (F): H 8.550 8.550 8.624 -0.074 RESID 26 (Q): N 121.215 121.215 122.800 -1.585 RESID 26 (Q): HA 4.576 4.576 4.879 -0.303 RESID 26 (Q): C 173.904 173.904 174.411 -0.507 RESID 26 (Q): CA 54.695 54.695 54.418 0.277 RESID 26 (Q): CB 32.077 32.077 32.327 -0.250 RESID 26 (Q): H 8.926 8.926 9.261 -0.335 RESID 27 (L): N 126.971 126.971 128.180 -1.209 RESID 27 (L): HA 5.285 5.285 5.308 -0.023 RESID 27 (L): C 177.098 177.098 176.530 0.568 RESID 27 (L): CA 53.512 53.512 53.440 0.072 RESID 27 (L): CB 44.048 44.048 42.931 1.117 RESID 27 (L): H 8.906 8.906 9.668 -0.762 RESID 28 (S): N 114.562 114.562 117.101 -2.539 RESID 28 (S): HA 4.866 4.866 4.701 0.165 RESID 28 (S): C 173.811 173.811 174.530 -0.719 RESID 28 (S): CA 57.249 57.249 56.621 0.628 RESID 28 (S): CB 65.161 65.161 64.253 0.908 RESID 28 (S): H 8.114 8.114 8.891 -0.777 RESID 29 (G): N 112.273 112.273 113.922 -1.649 RESID 29 (G): C 173.548 173.548 173.337 0.211 RESID 29 (G): CA 45.235 45.235 45.276 -0.041 RESID 29 (G): H 8.714 8.714 8.878 -0.164 RESID 30 (N): N 114.106 114.106 118.264 -4.158 RESID 30 (N): HA 4.536 4.536 4.707 -0.171 RESID 30 (N): C 174.804 174.804 175.077 -0.273 RESID 30 (N): CA 53.876 53.876 53.117 0.759 RESID 30 (N): CB 37.495 37.495 37.636 -0.141 RESID 30 (N): H 9.436 9.436 8.100 1.336 RESID 31 (R): N 124.382 124.382 124.157 0.225 RESID 31 (R): HA 4.408 4.408 4.468 -0.060 RESID 31 (R): C 177.656 177.656 177.128 0.528 RESID 31 (R): CA 57.066 57.066 56.815 0.251 RESID 31 (R): CB 32.689 32.689 30.888 1.801 RESID 31 (R): H 9.427 9.427 9.590 -0.163 RESID 32 (Q): N 122.307 122.307 119.816 2.491 RESID 32 (Q): HA 3.804 3.804 3.990 -0.186 RESID 32 (Q): C 175.005 175.005 175.714 -0.709 RESID 32 (Q): CA 57.243 57.243 57.361 -0.118 RESID 32 (Q): CB 28.850 28.850 29.091 -0.241 RESID 32 (Q): H 10.333 10.333 9.074 1.259 RESID 33 (F): N 110.633 110.633 117.804 -7.171 RESID 33 (F): HA 4.815 4.815 4.679 0.136 RESID 33 (F): C 174.215 174.215 174.678 -0.463 RESID 33 (F): CA 55.514 55.514 56.515 -1.001 RESID 33 (F): CB 43.006 43.006 41.745 1.261 RESID 33 (F): H 6.698 6.698 7.612 -0.914 RESID 34 (D): N 120.588 120.588 120.068 0.520 RESID 34 (D): HA 4.547 4.547 4.713 -0.166 RESID 34 (D): C 175.253 175.253 176.382 -1.129 RESID 34 (D): CA 52.684 52.684 52.829 -0.145 RESID 34 (D): CB 42.276 42.276 43.401 -1.125 RESID 34 (D): H 8.477 8.477 8.456 0.021 RESID 35 (D): N 118.353 118.353 121.223 -2.870 RESID 35 (D): HA 4.022 4.022 4.234 -0.212 RESID 35 (D): C 177.826 177.826 178.111 -0.285 RESID 35 (D): CA 57.607 57.607 59.151 -1.544 RESID 35 (D): CB 39.771 39.771 40.870 -1.099 RESID 35 (D): H 8.507 8.507 8.782 -0.275 RESID 36 (R): N 117.028 117.028 119.504 -2.476 RESID 36 (R): HA 3.873 3.873 3.928 -0.055 RESID 36 (R): C 179.206 179.206 178.472 0.734 RESID 36 (R): CA 59.610 59.610 59.050 0.560 RESID 36 (R): CB 29.422 29.422 30.336 -0.914 RESID 36 (R): H 8.111 8.111 8.061 0.050 RESID 37 (R): N 119.265 119.265 119.584 -0.319 RESID 37 (R): HA 4.020 4.020 4.094 -0.074 RESID 37 (R): C 177.950 177.950 179.177 -1.227 RESID 37 (R): CA 57.698 57.698 58.470 -0.772 RESID 37 (R): CB 30.124 30.124 29.625 0.499 RESID 37 (R): H 7.826 7.826 8.091 -0.265 RESID 38 (L): N 115.462 115.462 119.964 -4.502 RESID 38 (L): HA 3.819 3.819 3.825 -0.006 RESID 38 (L): C 179.067 179.067 179.299 -0.232 RESID 38 (L): CA 56.333 56.333 56.444 -0.112 RESID 38 (L): CB 42.046 42.046 40.864 1.182 RESID 38 (L): H 7.365 7.365 7.886 -0.521 RESID 39 (L): N 117.922 117.922 120.773 -2.851 RESID 39 (L): HA 3.823 3.823 3.828 -0.005 RESID 39 (L): C 181.051 181.051 178.809 2.242 RESID 39 (L): CA 57.607 57.607 57.510 0.097 RESID 39 (L): CB 41.089 41.089 40.595 0.494 RESID 39 (L): H 9.081 9.081 8.680 0.401 RESID 40 (A): N 121.136 121.136 121.143 -0.007 RESID 40 (A): HA 4.077 4.077 4.034 0.043 RESID 40 (A): C 180.059 180.059 179.752 0.307 RESID 40 (A): CA 54.514 54.514 54.450 0.064 RESID 40 (A): CB 17.716 17.716 18.188 -0.472 RESID 40 (A): H 7.266 7.266 7.551 -0.285 RESID 41 (L): N 115.253 115.253 118.212 -2.959 RESID 41 (L): HA 4.128 4.128 4.060 0.068 RESID 41 (L): C 177.966 177.966 177.254 0.712 RESID 41 (L): CA 55.971 55.971 57.342 -1.371 RESID 41 (L): CB 42.093 42.093 42.161 -0.068 RESID 41 (L): H 7.215 7.215 7.532 -0.317 RESID 42 (L): N 116.365 116.365 115.421 0.944 RESID 42 (L): HA 4.298 4.298 4.465 -0.167 RESID 42 (L): C 177.842 177.842 177.492 0.350 RESID 42 (L): CA 53.232 53.232 51.786 1.446 RESID 42 (L): CB 41.955 41.955 38.476 3.479 RESID 42 (L): H 7.392 7.392 7.759 -0.367 RESID 43 (H): N 117.222 117.222 119.621 -2.399 RESID 43 (H): HA 4.279 4.279 4.230 0.049 RESID 43 (H): C 174.494 174.494 175.383 -0.889 RESID 43 (H): CA 59.428 59.428 58.967 0.461 RESID 43 (H): CB 31.216 31.216 29.431 1.784 RESID 43 (H): H 7.012 7.012 7.539 -0.527 RESID 44 (D): N 116.296 116.296 116.691 -0.395 RESID 44 (D): HA 4.338 4.338 4.327 0.011 RESID 44 (D): C 176.385 176.385 175.903 0.482 RESID 44 (D): CA 53.785 53.785 53.899 -0.114 RESID 44 (D): CB 38.989 38.989 40.437 -1.448 RESID 44 (D): H 9.235 9.235 7.955 1.280 RESID 45 (L): N 119.937 119.937 120.931 -0.994 RESID 45 (L): HA 4.212 4.212 4.682 -0.470 RESID 45 (L): C 173.563 173.563 175.259 -1.696 RESID 45 (L): CA 57.881 57.881 56.250 1.631 RESID 45 (L): CB 41.955 41.955 40.869 1.086 RESID 45 (L): H 7.866 7.866 7.892 -0.026 RESID 46 (P): HA 3.992 3.992 4.321 -0.329 RESID 46 (P): C 177.160 177.160 177.469 -0.309 RESID 46 (P): CA 65.036 65.036 62.851 2.185 RESID 46 (P): CB 29.032 29.032 32.638 -3.606 RESID 47 (G): N 111.431 111.431 108.619 2.812 RESID 47 (G): C 173.827 173.827 173.087 0.740 RESID 47 (G): CA 44.685 44.685 45.006 -0.321 RESID 47 (G): H 9.411 9.411 8.846 0.565 RESID 48 (Q): N 117.897 117.897 118.041 -0.144 RESID 48 (Q): HA 4.507 4.507 4.478 0.029 RESID 48 (Q): C 174.525 174.525 173.648 0.877 RESID 48 (Q): CA 54.695 54.695 54.299 0.396 RESID 48 (Q): CB 31.034 31.034 33.101 -2.067 RESID 48 (Q): H 7.871 7.871 7.522 0.349 RESID 49 (E): N 120.443 120.443 121.736 -1.293 RESID 49 (E): HA 4.815 4.815 4.479 0.336 RESID 49 (E): C 175.672 175.672 175.575 0.097 RESID 49 (E): CA 55.423 55.423 55.916 -0.493 RESID 49 (E): CB 30.224 30.224 29.979 0.245 RESID 49 (E): H 8.369 8.369 8.617 -0.248 RESID 50 (L): N 125.608 125.608 125.905 -0.297 RESID 50 (L): HA 5.010 5.010 4.870 0.140 RESID 50 (L): C 176.338 176.338 177.267 -0.929 RESID 50 (L): CA 53.232 53.232 52.757 0.475 RESID 50 (L): CB 45.413 45.413 42.190 3.223 RESID 50 (L): H 8.663 8.663 7.911 0.752 RESID 51 (N): N 118.769 118.769 120.438 -1.669 RESID 51 (N): HA 5.183 5.183 5.276 -0.093 RESID 51 (N): C 176.013 176.013 176.992 -0.979 RESID 51 (N): CA 50.600 50.600 51.995 -1.395 RESID 51 (N): CB 39.407 39.407 40.148 -0.740 RESID 51 (N): H 8.897 8.897 9.209 -0.312 RESID 52 (L): N 118.818 118.818 119.531 -0.713 RESID 52 (L): HA 4.041 4.041 4.006 0.035 RESID 52 (L): C 179.036 179.036 178.587 0.449 RESID 52 (L): CA 58.609 58.609 58.309 0.300 RESID 52 (L): CB 41.773 41.773 40.431 1.342 RESID 52 (L): H 8.585 8.585 8.200 0.385 RESID 53 (S): N 115.007 115.007 114.244 0.763 RESID 53 (S): HA 4.358 4.358 3.969 0.389 RESID 53 (S): C 178.307 178.307 177.235 1.072 RESID 53 (S): CA 62.270 62.270 61.593 0.677 RESID 53 (S): CB 62.340 62.340 62.811 -0.471 RESID 53 (S): H 8.385 8.385 8.051 0.334 RESID 54 (Q): N 122.316 122.316 120.818 1.498 RESID 54 (Q): HA 4.219 4.219 3.998 0.221 RESID 54 (Q): C 179.361 179.361 178.439 0.922 RESID 54 (Q): CA 58.618 58.618 58.392 0.227 RESID 54 (Q): CB 29.942 29.942 28.694 1.248 RESID 54 (Q): H 8.478 8.478 8.004 0.474 RESID 55 (L): N 122.348 122.348 120.126 2.222 RESID 55 (L): HA 4.209 4.209 3.960 0.249 RESID 55 (L): C 178.989 178.989 179.076 -0.087 RESID 55 (L): CA 57.972 57.972 58.432 -0.460 RESID 55 (L): CB 41.910 41.910 41.790 0.120 RESID 55 (L): H 8.354 8.354 7.875 0.479 RESID 56 (H): N 119.481 119.481 115.419 4.062 RESID 56 (H): HA 4.358 4.358 4.452 -0.094 RESID 56 (H): C 179.671 179.671 177.168 2.503 RESID 56 (H): CA 60.757 60.757 58.165 2.592 RESID 56 (H): CB 30.670 30.670 28.818 1.852 RESID 56 (H): H 8.592 8.592 7.995 0.597 RESID 57 (A): N 122.582 122.582 121.876 0.706 RESID 57 (A): HA 4.289 4.289 4.031 0.258 RESID 57 (A): C 179.919 179.919 179.185 0.734 RESID 57 (A): CA 54.877 54.877 54.709 0.168 RESID 57 (A): CB 17.716 17.716 17.779 -0.063 RESID 57 (A): H 8.091 8.091 7.433 0.658 RESID 58 (A): N 122.641 122.641 120.675 1.966 RESID 58 (A): HA 3.812 3.812 3.949 -0.137 RESID 58 (A): C 178.570 178.570 178.966 -0.396 RESID 58 (A): CA 55.149 55.149 54.770 0.379 RESID 58 (A): CB 17.677 17.677 18.502 -0.825 RESID 58 (A): H 7.835 7.835 7.561 0.274 RESID 59 (A): N 117.349 117.349 120.353 -3.004 RESID 59 (A): HA 3.802 3.802 4.083 -0.281 RESID 59 (A): C 179.360 179.360 179.383 -0.023 RESID 59 (A): CA 55.149 55.149 54.667 0.482 RESID 59 (A): CB 17.509 17.509 18.299 -0.790 RESID 59 (A): H 7.390 7.390 7.559 -0.169 RESID 60 (A): N 119.393 119.393 120.899 -1.506 RESID 60 (A): HA 4.279 4.279 4.062 0.217 RESID 60 (A): C 179.315 179.315 179.470 -0.155 RESID 60 (A): CA 54.644 54.644 55.175 -0.530 RESID 60 (A): CB 17.625 17.625 18.519 -0.894 RESID 60 (A): H 7.944 7.944 7.865 0.079 RESID 61 (R): N 116.621 116.621 118.612 -1.991 RESID 61 (R): HA 4.229 4.229 4.053 0.176 RESID 61 (R): C 180.214 180.214 178.906 1.308 RESID 61 (R): CA 59.519 59.519 59.449 0.070 RESID 61 (R): CB 31.216 31.216 29.866 1.350 RESID 61 (R): H 7.739 7.739 7.719 0.020 RESID 62 (I): N 117.642 117.642 118.613 -0.971 RESID 62 (I): HA 3.742 3.742 3.976 -0.234 RESID 62 (I): C 178.214 178.214 177.927 0.287 RESID 62 (I): CA 63.705 63.705 64.007 -0.302 RESID 62 (I): CB 36.221 36.221 37.585 -1.364 RESID 62 (I): H 7.315 7.315 7.227 0.088 RESID 63 (G): N 107.326 107.326 108.877 -1.551 RESID 63 (G): C 176.152 176.152 175.670 0.482 RESID 63 (G): CA 47.975 47.975 47.658 0.316 RESID 63 (G): H 7.862 7.862 8.573 -0.711 RESID 64 (D): N 121.729 121.729 122.573 -0.844 RESID 64 (D): HA 4.447 4.447 4.470 -0.023 RESID 64 (D): C 178.338 178.338 177.781 0.557 RESID 64 (D): CA 57.516 57.516 57.361 0.155 RESID 64 (D): CB 40.135 40.135 40.975 -0.840 RESID 64 (D): H 8.899 8.899 8.483 0.416 RESID 65 (F): N 122.347 122.347 121.780 0.567 RESID 65 (F): HA 4.259 4.259 4.018 0.241 RESID 65 (F): C 176.989 176.989 177.054 -0.065 RESID 65 (F): CA 61.357 61.357 62.047 -0.690 RESID 65 (F): CB 39.589 39.589 39.093 0.496 RESID 65 (F): H 7.662 7.662 7.871 -0.209 RESID 66 (Y): N 117.664 117.664 117.815 -0.151 RESID 66 (Y): HA 3.752 3.752 4.153 -0.401 RESID 66 (Y): C 179.253 179.253 178.369 0.884 RESID 66 (Y): CA 63.822 63.822 62.539 1.283 RESID 66 (Y): CB 38.532 38.532 38.236 0.296 RESID 66 (Y): H 8.105 8.105 8.513 -0.408 RESID 67 (Q): N 117.372 117.372 117.703 -0.331 RESID 67 (Q): HA 3.752 3.752 4.137 -0.385 RESID 67 (Q): C 180.322 180.322 178.904 1.418 RESID 67 (Q): CA 59.714 59.714 58.984 0.730 RESID 67 (Q): CB 27.759 27.759 28.414 -0.655 RESID 67 (Q): H 8.263 8.263 8.051 0.212 RESID 68 (E): N 122.805 122.805 120.128 2.677 RESID 68 (E): HA 4.130 4.130 4.044 0.086 RESID 68 (E): C 178.400 178.400 177.493 0.907 RESID 68 (E): CA 56.062 56.062 58.848 -2.786 RESID 68 (E): CB 41.955 41.955 29.579 12.376 RESID 68 (E): H 8.525 8.525 8.375 0.150 RESID 69 (K): N 116.254 116.254 115.829 0.425 RESID 69 (K): HA 4.223 4.223 4.142 0.081 RESID 69 (K): C 176.090 176.090 176.349 -0.259 RESID 69 (K): CA 54.692 54.692 55.632 -0.940 RESID 69 (K): CB 31.685 31.685 31.965 -0.280 RESID 69 (K): H 7.413 7.413 7.339 0.074 RESID 70 (G): N 105.876 105.876 105.839 0.037 RESID 70 (G): C 174.602 174.602 174.785 -0.183 RESID 70 (G): CA 45.197 45.197 44.793 0.404 RESID 70 (G): H 7.770 7.770 7.894 -0.124 RESID 71 (Y): N 124.341 124.341 122.568 1.773 RESID 71 (Y): HA 4.795 4.795 4.647 0.148 RESID 71 (Y): C 177.082 177.082 176.442 0.640 RESID 71 (Y): CA 57.431 57.431 57.777 -0.346 RESID 71 (Y): CB 36.524 36.524 36.087 0.437 RESID 71 (Y): H 8.387 8.387 8.074 0.313 RESID 72 (V): N 113.636 113.636 121.801 -8.165 RESID 72 (V): HA 4.010 4.010 3.896 0.114 RESID 72 (V): C 176.989 176.989 176.515 0.474 RESID 72 (V): CA 64.251 64.251 64.928 -0.677 RESID 72 (V): CB 31.440 31.440 31.788 -0.348 RESID 72 (V): H 7.239 7.239 7.898 -0.659 RESID 73 (L): N 120.170 120.170 117.807 2.363 RESID 73 (L): HA 4.487 4.487 4.412 0.075 RESID 73 (L): C 176.927 176.927 176.217 0.710 RESID 73 (L): CA 54.474 54.474 54.533 -0.059 RESID 73 (L): CB 41.819 41.819 41.600 0.219 RESID 73 (L): H 8.765 8.765 7.865 0.900 RESID 74 (A): N 122.084 122.084 121.699 0.385 RESID 74 (A): HA 4.537 4.537 5.189 -0.652 RESID 74 (A): C 177.516 177.516 176.255 1.261 RESID 74 (A): CA 52.329 52.329 51.107 1.222 RESID 74 (A): CB 21.065 21.065 21.209 -0.144 RESID 74 (A): H 7.322 7.322 7.485 -0.163 RESID 75 (R): N 118.061 118.061 121.008 -2.947 RESID 75 (R): HA 4.606 4.606 4.661 -0.055 RESID 75 (R): C 173.036 173.036 173.965 -0.929 RESID 75 (R): CA 54.604 54.604 55.102 -0.498 RESID 75 (R): CB 34.037 34.037 34.430 -0.393 RESID 75 (R): H 8.521 8.521 8.810 -0.289 RESID 76 (A): N 122.847 122.847 127.591 -4.744 RESID 76 (A): HA 5.533 5.533 5.261 0.272 RESID 76 (A): C 176.028 176.028 175.918 0.110 RESID 76 (A): CA 50.219 50.219 50.442 -0.223 RESID 76 (A): CB 22.464 22.464 20.716 1.748 RESID 76 (A): H 8.553 8.553 8.639 -0.086 RESID 77 (F): N 117.410 117.410 120.444 -3.034 RESID 77 (F): HA 4.922 4.922 5.039 -0.117 RESID 77 (F): C 172.091 172.091 173.262 -1.171 RESID 77 (F): CA 55.697 55.697 55.854 -0.157 RESID 77 (F): CB 41.637 41.637 42.035 -0.398 RESID 77 (F): H 9.079 9.079 8.758 0.321 RESID 78 (L): N 123.541 123.541 123.964 -0.423 RESID 78 (L): HA 5.023 5.023 4.835 0.188 RESID 78 (L): C 174.494 174.494 175.030 -0.536 RESID 78 (L): CA 51.328 51.328 51.195 0.133 RESID 78 (L): CB 42.774 42.774 44.831 -2.057 RESID 78 (L): H 9.031 9.031 8.795 0.236 RESID 79 (P): HA 4.661 4.661 4.608 0.053 RESID 79 (P): C 176.239 176.239 176.420 -0.181 RESID 79 (P): CA 62.067 62.067 62.701 -0.634 RESID 79 (P): CB 32.672 32.672 32.083 0.589 RESID 80 (A): N 124.122 124.122 129.629 -5.507 RESID 80 (A): HA 4.379 4.379 4.430 -0.051 RESID 80 (A): C 177.807 177.807 177.616 0.191 RESID 80 (A): CA 53.291 53.291 51.946 1.345 RESID 80 (A): CB 17.692 17.692 17.776 -0.084 RESID 80 (A): H 8.488 8.488 8.734 -0.246 RESID 81 (Q): N 118.018 118.018 119.574 -1.556 RESID 81 (Q): HA 5.234 5.234 4.209 1.025 RESID 81 (Q): C 173.284 173.284 177.014 -3.730 RESID 81 (Q): CA 55.332 55.332 57.332 -2.000 RESID 81 (Q): CB 31.580 31.580 29.597 1.983 RESID 81 (Q): H 8.157 8.157 8.147 0.010 RESID 83 (I): HA 4.121 4.121 3.859 0.262 RESID 83 (I): C 175.873 175.873 174.812 1.061 RESID 83 (I): CA 62.249 62.249 61.397 0.852 RESID 83 (I): CB 37.495 37.495 35.807 1.688 RESID 84 (Q): N 126.522 126.522 122.049 4.473 RESID 84 (Q): HA 4.111 4.111 4.128 -0.017 RESID 84 (Q): C 176.028 176.028 176.000 0.028 RESID 84 (Q): CA 61.521 61.521 55.521 6.000 RESID 84 (Q): CB 37.464 37.464 28.822 8.642 RESID 84 (Q): H 8.679 8.679 7.945 0.734 RESID 85 (D): HA 4.488 4.488 4.222 0.266 RESID 85 (D): C 176.709 176.709 176.544 0.165 RESID 85 (D): CA 54.513 54.513 55.512 -0.999 RESID 85 (D): CB 40.643 40.643 39.920 0.723 RESID 86 (G): N 104.397 104.397 112.732 -8.335 RESID 86 (G): C 174.308 174.308 173.764 0.544 RESID 86 (G): CA 46.323 46.323 45.090 1.232 RESID 86 (G): H 8.310 8.310 8.323 -0.013 RESID 87 (T): N 119.045 119.045 120.822 -1.777 RESID 87 (T): HA 4.670 4.670 5.058 -0.388 RESID 87 (T): C 172.943 172.943 172.966 -0.023 RESID 87 (T): CA 61.905 61.905 62.009 -0.104 RESID 87 (T): CB 68.779 68.779 70.721 -1.942 RESID 87 (T): H 7.877 7.877 7.894 -0.017 RESID 88 (V): N 127.859 127.859 122.417 5.442 RESID 88 (V): HA 4.110 4.110 4.402 -0.292 RESID 88 (V): C 174.463 174.463 174.221 0.242 RESID 88 (V): CA 61.157 61.157 59.798 1.359 RESID 88 (V): CB 33.237 33.237 33.682 -0.445 RESID 88 (V): H 8.241 8.241 8.144 0.097 RESID 89 (R): N 129.825 129.825 126.935 2.890 RESID 89 (R): HA 5.234 5.234 5.284 -0.050 RESID 89 (R): C 175.470 175.470 175.633 -0.163 RESID 89 (R): CA 55.357 55.357 54.774 0.583 RESID 89 (R): CB 31.594 31.594 32.041 -0.447 RESID 89 (R): H 9.541 9.541 8.565 0.976 RESID 90 (I): N 123.428 123.428 127.604 -4.176 RESID 90 (I): HA 4.299 4.299 4.317 -0.018 RESID 90 (I): C 174.106 174.106 174.530 -0.424 RESID 90 (I): CA 60.444 60.444 60.576 -0.132 RESID 90 (I): CB 41.390 41.390 40.062 1.328 RESID 90 (I): H 8.641 8.641 9.254 -0.613 RESID 91 (E): N 126.760 126.760 127.970 -1.210 RESID 91 (E): HA 4.903 4.903 4.963 -0.060 RESID 91 (E): C 174.246 174.246 175.569 -1.323 RESID 91 (E): CA 54.422 54.422 54.814 -0.392 RESID 91 (E): CB 32.035 32.035 30.628 1.407 RESID 91 (E): H 8.388 8.388 8.819 -0.431 RESID 92 (V): N 122.222 122.222 125.154 -2.932 RESID 92 (V): HA 4.385 4.385 4.024 0.361 RESID 92 (V): C 174.835 174.835 174.934 -0.099 RESID 92 (V): CA 61.066 61.066 60.947 0.119 RESID 92 (V): CB 33.946 33.946 31.332 2.614 RESID 92 (V): H 8.790 8.790 8.930 -0.140 RESID 93 (L): N 128.617 128.617 130.619 -2.002 RESID 93 (L): HA 4.812 4.812 4.601 0.211 RESID 93 (L): C 176.540 176.540 176.466 0.074 RESID 93 (L): CA 53.148 53.148 53.709 -0.561 RESID 93 (L): CB 43.229 43.229 42.054 1.175 RESID 93 (L): H 8.980 8.980 8.814 0.166 RESID 94 (E): N 123.476 123.476 125.724 -2.248 RESID 94 (E): HA 3.821 3.821 4.210 -0.389 RESID 94 (E): C 175.408 175.408 176.176 -0.768 RESID 94 (E): CA 57.797 57.797 57.610 0.187 RESID 94 (E): CB 29.676 29.676 30.360 -0.684 RESID 94 (E): H 8.930 8.930 8.258 0.672 N HA C CA CB H RESID 9 (V): 0.089 -0.020 -0.304 -1.006 1.622 0.112 RESID 10 (D): ----- -0.268 ----- 1.083 -2.776 ----- RESID 11 (D): ----- 0.206 -1.192 -1.311 0.037 ----- RESID 12 (D): 3.285 0.324 0.882 -1.666 0.816 0.071 RESID 13 (D): 0.530 -0.048 2.183 0.441 -0.169 0.144 RESID 14 (K): -6.817 -0.011 2.025 0.747 1.091 -0.082 RESID 15 (M): -3.826 -0.085 0.279 1.195 -1.184 0.071 RESID 16 (G): 0.365 ----- 0.719 0.414 ----- -0.445 RESID 17 (G): 1.882 ----- -0.062 0.075 ----- 0.587 RESID 18 (P): ----- 0.355 0.050 -0.204 2.902 ----- RESID 19 (T): -0.716 0.180 -0.337 -0.682 1.548 -0.064 RESID 20 (V): -5.973 0.127 -0.830 -0.611 2.123 -0.405 RESID 21 (L): -2.897 -0.010 -0.243 -0.423 -1.314 -0.454 RESID 22 (V): 1.624 -0.237 0.125 0.520 0.445 -0.398 RESID 23 (K): -1.639 -0.129 0.351 0.058 -0.195 0.672 RESID 24 (R): -2.162 -0.160 -1.346 -0.820 -0.535 -0.052 RESID 25 (F): -1.118 0.303 -0.839 -0.493 1.321 -0.074 RESID 26 (Q): -1.585 -0.303 -0.507 0.277 -0.250 -0.335 RESID 27 (L): -1.209 -0.023 0.568 0.072 1.117 -0.762 RESID 28 (S): -2.539 0.165 -0.719 0.628 0.908 -0.777 RESID 29 (G): -1.649 ----- 0.211 -0.041 ----- -0.164 RESID 30 (N): -4.158 -0.171 -0.273 0.759 -0.141 1.336 RESID 31 (R): 0.225 -0.060 0.528 0.251 1.801 -0.163 RESID 32 (Q): 2.491 -0.186 -0.709 -0.118 -0.241 1.259 RESID 33 (F): -7.171 0.136 -0.463 -1.001 1.261 -0.914 RESID 34 (D): 0.520 -0.166 -1.129 -0.145 -1.125 0.021 RESID 35 (D): -2.870 -0.212 -0.285 -1.544 -1.099 -0.275 RESID 36 (R): -2.476 -0.055 0.734 0.560 -0.914 0.050 RESID 37 (R): -0.319 -0.074 -1.227 -0.772 0.499 -0.265 RESID 38 (L): -4.502 -0.006 -0.232 -0.112 1.182 -0.521 RESID 39 (L): -2.851 -0.005 2.242 0.097 0.494 0.401 RESID 40 (A): -0.007 0.043 0.307 0.064 -0.472 -0.285 RESID 41 (L): -2.959 0.068 0.712 -1.371 -0.068 -0.317 RESID 42 (L): 0.944 -0.167 0.350 1.446 3.479 -0.367 RESID 43 (H): -2.399 0.049 -0.889 0.461 1.784 -0.527 RESID 44 (D): -0.395 0.011 0.482 -0.114 -1.448 1.280 RESID 45 (L): -0.994 -0.470 -1.696 1.631 1.086 -0.026 RESID 46 (P): ----- -0.329 -0.309 2.185 -3.606 ----- RESID 47 (G): 2.812 ----- 0.740 -0.321 ----- 0.565 RESID 48 (Q): -0.144 0.029 0.877 0.396 -2.067 0.349 RESID 49 (E): -1.293 0.336 0.097 -0.493 0.245 -0.248 RESID 50 (L): -0.297 0.140 -0.929 0.475 3.223 0.752 RESID 51 (N): -1.669 -0.093 -0.979 -1.395 -0.740 -0.312 RESID 52 (L): -0.713 0.035 0.449 0.300 1.342 0.385 RESID 53 (S): 0.763 0.389 1.072 0.677 -0.471 0.334 RESID 54 (Q): 1.498 0.221 0.922 0.227 1.248 0.474 RESID 55 (L): 2.222 0.249 -0.087 -0.460 0.120 0.479 RESID 56 (H): 4.062 -0.094 2.503 2.592 1.852 0.597 RESID 57 (A): 0.706 0.258 0.734 0.168 -0.063 0.658 RESID 58 (A): 1.966 -0.137 -0.396 0.379 -0.825 0.274 RESID 59 (A): -3.004 -0.281 -0.023 0.482 -0.790 -0.169 RESID 60 (A): -1.506 0.217 -0.155 -0.530 -0.894 0.079 RESID 61 (R): -1.991 0.176 1.308 0.070 1.350 0.020 RESID 62 (I): -0.971 -0.234 0.287 -0.302 -1.364 0.088 RESID 63 (G): -1.551 ----- 0.482 0.316 ----- -0.711 RESID 64 (D): -0.844 -0.023 0.557 0.155 -0.840 0.416 RESID 65 (F): 0.567 0.241 -0.065 -0.690 0.496 -0.209 RESID 66 (Y): -0.151 -0.401 0.884 1.283 0.296 -0.408 RESID 67 (Q): -0.331 -0.385 1.418 0.730 -0.655 0.212 RESID 68 (E): 2.677 0.086 0.907 -2.786 12.376 0.150 RESID 69 (K): 0.425 0.081 -0.259 -0.940 -0.280 0.074 RESID 70 (G): 0.037 ----- -0.183 0.404 ----- -0.124 RESID 71 (Y): 1.773 0.148 0.640 -0.346 0.437 0.313 RESID 72 (V): -8.165 0.114 0.474 -0.677 -0.348 -0.659 RESID 73 (L): 2.363 0.075 0.710 -0.059 0.219 0.900 RESID 74 (A): 0.385 -0.652 1.261 1.222 -0.144 -0.163 RESID 75 (R): -2.947 -0.055 -0.929 -0.498 -0.393 -0.289 RESID 76 (A): -4.744 0.272 0.110 -0.223 1.748 -0.086 RESID 77 (F): -3.034 -0.117 -1.171 -0.157 -0.398 0.321 RESID 78 (L): -0.423 0.188 -0.536 0.133 -2.057 0.236 RESID 79 (P): ----- 0.053 -0.181 -0.634 0.589 ----- RESID 80 (A): -5.507 -0.051 0.191 1.345 -0.084 -0.246 RESID 81 (Q): -1.556 1.025 -3.730 -2.000 1.983 0.010 RESID 83 (I): ----- 0.262 1.061 0.852 1.688 ----- RESID 84 (Q): 4.473 -0.017 0.028 6.000 8.642 0.734 RESID 85 (D): ----- 0.266 0.165 -0.999 0.723 ----- RESID 86 (G): -8.335 ----- 0.544 1.232 ----- -0.013 RESID 87 (T): -1.777 -0.388 -0.023 -0.104 -1.942 -0.017 RESID 88 (V): 5.442 -0.292 0.242 1.359 -0.445 0.097 RESID 89 (R): 2.890 -0.050 -0.163 0.583 -0.447 0.976 RESID 90 (I): -4.176 -0.018 -0.424 -0.132 1.328 -0.613 RESID 91 (E): -1.210 -0.060 -1.323 -0.392 1.407 -0.431 RESID 92 (V): -2.932 0.361 -0.099 0.119 2.614 -0.140 RESID 93 (L): -2.002 0.211 0.074 -0.561 1.175 0.166 RESID 94 (E): -2.248 -0.389 -0.768 0.187 -0.684 0.672 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 78 Average Difference: 1.022 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 93 Average Difference: -0.061 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 85 Average Difference: -0.077 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 86 Average Difference: -0.106 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 2.167 ppm Count: 79 Average Difference: -0.521 +/- 2.116 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 78 Average Difference: -0.049 +/- 0.480 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.438 0.199 RESID 8 (H): C 174.897 174.897 174.343 0.554 RESID 8 (H): CA 56.534 56.534 55.840 0.694 RESID 8 (H): CB 31.030 31.030 29.446 1.584 RESID 9 (V): N 121.834 121.834 128.824 -6.990 RESID 9 (V): HA 4.111 4.111 3.788 0.323 RESID 9 (V): C 175.486 175.486 175.167 0.319 RESID 9 (V): CA 62.115 62.115 61.876 0.239 RESID 9 (V): CB 33.036 33.036 30.352 2.684 RESID 9 (V): H 7.998 7.998 7.877 0.121 RESID 10 (D): HA 4.583 4.583 4.172 0.411 RESID 10 (D): CA 54.510 54.510 53.898 0.612 RESID 10 (D): CB 41.545 41.545 41.900 -0.355 RESID 11 (D): HA 4.583 4.583 4.428 0.155 RESID 11 (D): C 176.012 176.012 175.977 0.035 RESID 11 (D): CA 54.692 54.692 55.121 -0.429 RESID 11 (D): CB 41.545 41.545 41.162 0.383 RESID 12 (D): N 120.751 120.751 119.360 1.391 RESID 12 (D): HA 4.581 4.581 4.577 0.004 RESID 12 (D): C 176.385 176.385 175.170 1.215 RESID 12 (D): CA 54.695 54.695 54.062 0.632 RESID 12 (D): CB 41.363 41.363 41.445 -0.082 RESID 12 (D): H 8.249 8.249 8.543 -0.294 RESID 13 (D): N 120.536 120.536 120.185 0.351 RESID 13 (D): HA 4.576 4.576 4.664 -0.088 RESID 13 (D): C 176.818 176.818 174.671 2.147 RESID 13 (D): CA 54.877 54.877 53.765 1.112 RESID 13 (D): CB 41.318 41.318 43.187 -1.869 RESID 13 (D): H 8.291 8.291 7.869 0.422 RESID 14 (K): N 120.496 120.496 124.833 -4.337 RESID 14 (K): HA 4.303 4.303 4.700 -0.397 RESID 14 (K): C 177.190 177.190 176.102 1.088 RESID 14 (K): CA 56.788 56.788 56.036 0.752 RESID 14 (K): CB 32.399 32.399 32.255 0.144 RESID 14 (K): H 8.181 8.181 8.609 -0.428 RESID 15 (M): N 119.518 119.518 117.300 2.218 RESID 15 (M): HA 4.546 4.546 4.621 -0.075 RESID 15 (M): C 176.881 176.881 177.253 -0.372 RESID 15 (M): CA 55.696 55.696 56.706 -1.010 RESID 15 (M): CB 32.490 32.490 34.469 -1.979 RESID 15 (M): H 8.276 8.276 8.780 -0.504 RESID 16 (G): N 109.506 109.506 108.047 1.459 RESID 16 (G): C 174.432 174.432 173.253 1.179 RESID 16 (G): CA 45.498 45.498 44.267 1.231 RESID 16 (G): H 8.373 8.373 7.824 0.549 RESID 17 (G): N 108.711 108.711 107.879 0.832 RESID 17 (G): C 171.409 171.409 171.979 -0.570 RESID 17 (G): CA 44.685 44.685 44.049 0.636 RESID 17 (G): H 8.116 8.116 7.602 0.514 RESID 18 (P): HA 4.744 4.744 4.488 0.256 RESID 18 (P): C 176.462 176.462 176.861 -0.399 RESID 18 (P): CA 62.795 62.795 62.757 0.038 RESID 18 (P): CB 35.220 35.220 31.970 3.250 RESID 19 (T): N 111.524 111.524 114.238 -2.714 RESID 19 (T): HA 4.744 4.744 4.368 0.376 RESID 19 (T): C 173.827 173.827 174.290 -0.463 RESID 19 (T): CA 59.988 59.988 61.607 -1.619 RESID 19 (T): CB 71.622 71.622 69.741 1.881 RESID 19 (T): H 8.229 8.229 8.170 0.059 RESID 20 (V): N 119.259 119.259 124.475 -5.216 RESID 20 (V): HA 4.378 4.378 4.287 0.091 RESID 20 (V): C 173.718 173.718 174.649 -0.931 RESID 20 (V): CA 59.714 59.714 60.318 -0.604 RESID 20 (V): CB 35.482 35.482 33.148 2.334 RESID 20 (V): H 8.740 8.740 9.087 -0.347 RESID 21 (L): N 127.557 127.557 130.841 -3.284 RESID 21 (L): HA 4.427 4.427 4.605 -0.178 RESID 21 (L): C 175.362 175.362 175.750 -0.388 RESID 21 (L): CA 54.604 54.604 54.407 0.197 RESID 21 (L): CB 40.720 40.720 41.596 -0.876 RESID 21 (L): H 8.229 8.229 8.719 -0.490 RESID 22 (V): N 128.501 128.501 127.042 1.459 RESID 22 (V): HA 3.648 3.648 3.911 -0.263 RESID 22 (V): C 175.346 175.346 176.145 -0.799 RESID 22 (V): CA 63.146 63.146 63.193 -0.047 RESID 22 (V): CB 32.151 32.151 31.160 0.992 RESID 22 (V): H 8.132 8.132 8.088 0.044 RESID 23 (K): N 127.302 127.302 129.217 -1.915 RESID 23 (K): HA 4.420 4.420 4.596 -0.176 RESID 23 (K): C 176.385 176.385 175.927 0.458 RESID 23 (K): CA 56.975 56.975 56.797 0.178 RESID 23 (K): CB 34.150 34.150 34.403 -0.252 RESID 23 (K): H 9.694 9.694 9.159 0.535 RESID 24 (R): N 114.443 114.443 116.788 -2.345 RESID 24 (R): HA 4.468 4.468 4.658 -0.190 RESID 24 (R): C 172.401 172.401 173.807 -1.406 RESID 24 (R): CA 54.596 54.596 55.562 -0.966 RESID 24 (R): CB 32.125 32.125 32.566 -0.441 RESID 24 (R): H 7.735 7.735 7.910 -0.175 RESID 25 (F): N 117.669 117.669 118.803 -1.134 RESID 25 (F): HA 5.561 5.561 5.543 0.018 RESID 25 (F): C 174.618 174.618 175.631 -1.013 RESID 25 (F): CA 56.333 56.333 56.590 -0.257 RESID 25 (F): CB 42.319 42.319 41.295 1.024 RESID 25 (F): H 8.550 8.550 8.618 -0.068 RESID 26 (Q): N 121.215 121.215 121.651 -0.436 RESID 26 (Q): HA 4.576 4.576 4.743 -0.167 RESID 26 (Q): C 173.904 173.904 174.184 -0.280 RESID 26 (Q): CA 54.695 54.695 54.577 0.118 RESID 26 (Q): CB 32.077 32.077 32.807 -0.730 RESID 26 (Q): H 8.926 8.926 9.277 -0.351 RESID 27 (L): N 126.971 126.971 126.998 -0.027 RESID 27 (L): HA 5.285 5.285 5.425 -0.140 RESID 27 (L): C 177.098 177.098 176.701 0.397 RESID 27 (L): CA 53.512 53.512 53.267 0.245 RESID 27 (L): CB 44.048 44.048 43.393 0.655 RESID 27 (L): H 8.906 8.906 9.103 -0.197 RESID 28 (S): N 114.562 114.562 115.549 -0.987 RESID 28 (S): HA 4.866 4.866 4.734 0.132 RESID 28 (S): C 173.811 173.811 174.509 -0.698 RESID 28 (S): CA 57.249 57.249 56.719 0.530 RESID 28 (S): CB 65.161 65.161 65.152 0.009 RESID 28 (S): H 8.114 8.114 8.928 -0.814 RESID 29 (G): N 112.273 112.273 112.906 -0.633 RESID 29 (G): C 173.548 173.548 173.305 0.243 RESID 29 (G): CA 45.235 45.235 45.721 -0.485 RESID 29 (G): H 8.714 8.714 8.801 -0.087 RESID 30 (N): N 114.106 114.106 117.638 -3.532 RESID 30 (N): HA 4.536 4.536 4.708 -0.172 RESID 30 (N): C 174.804 174.804 174.665 0.139 RESID 30 (N): CA 53.876 53.876 52.774 1.102 RESID 30 (N): CB 37.495 37.495 37.986 -0.492 RESID 30 (N): H 9.436 9.436 7.929 1.507 RESID 31 (R): N 124.382 124.382 124.553 -0.171 RESID 31 (R): HA 4.408 4.408 4.538 -0.130 RESID 31 (R): C 177.656 177.656 177.395 0.261 RESID 31 (R): CA 57.066 57.066 56.912 0.154 RESID 31 (R): CB 32.689 32.689 32.063 0.626 RESID 31 (R): H 9.427 9.427 9.502 -0.075 RESID 32 (Q): N 122.307 122.307 117.776 4.531 RESID 32 (Q): HA 3.804 3.804 3.974 -0.170 RESID 32 (Q): C 175.005 175.005 175.912 -0.907 RESID 32 (Q): CA 57.243 57.243 57.666 -0.423 RESID 32 (Q): CB 28.850 28.850 29.068 -0.218 RESID 32 (Q): H 10.333 10.333 9.101 1.232 RESID 33 (F): N 110.633 110.633 117.388 -6.755 RESID 33 (F): HA 4.815 4.815 4.619 0.196 RESID 33 (F): C 174.215 174.215 174.394 -0.179 RESID 33 (F): CA 55.514 55.514 56.742 -1.228 RESID 33 (F): CB 43.006 43.006 41.820 1.186 RESID 33 (F): H 6.698 6.698 7.546 -0.848 RESID 34 (D): N 120.588 120.588 120.804 -0.216 RESID 34 (D): HA 4.547 4.547 4.633 -0.086 RESID 34 (D): C 175.253 175.253 176.921 -1.668 RESID 34 (D): CA 52.684 52.684 53.443 -0.759 RESID 34 (D): CB 42.276 42.276 42.576 -0.300 RESID 34 (D): H 8.477 8.477 8.483 -0.006 RESID 35 (D): N 118.353 118.353 120.659 -2.306 RESID 35 (D): HA 4.022 4.022 4.189 -0.167 RESID 35 (D): C 177.826 177.826 178.201 -0.375 RESID 35 (D): CA 57.607 57.607 59.212 -1.605 RESID 35 (D): CB 39.771 39.771 40.974 -1.203 RESID 35 (D): H 8.507 8.507 8.790 -0.283 RESID 36 (R): N 117.028 117.028 119.504 -2.476 RESID 36 (R): HA 3.873 3.873 3.897 -0.024 RESID 36 (R): C 179.206 179.206 178.275 0.931 RESID 36 (R): CA 59.610 59.610 59.175 0.435 RESID 36 (R): CB 29.422 29.422 30.204 -0.782 RESID 36 (R): H 8.111 8.111 8.159 -0.048 RESID 37 (R): N 119.265 119.265 118.507 0.758 RESID 37 (R): HA 4.020 4.020 4.057 -0.037 RESID 37 (R): C 177.950 177.950 178.033 -0.083 RESID 37 (R): CA 57.698 57.698 58.424 -0.726 RESID 37 (R): CB 30.124 30.124 29.616 0.508 RESID 37 (R): H 7.826 7.826 8.144 -0.318 RESID 38 (L): N 115.462 115.462 118.014 -2.552 RESID 38 (L): HA 3.819 3.819 3.990 -0.171 RESID 38 (L): C 179.067 179.067 179.047 0.020 RESID 38 (L): CA 56.333 56.333 55.663 0.670 RESID 38 (L): CB 42.046 42.046 41.772 0.274 RESID 38 (L): H 7.365 7.365 7.606 -0.241 RESID 39 (L): N 117.922 117.922 121.345 -3.423 RESID 39 (L): HA 3.823 3.823 3.810 0.013 RESID 39 (L): C 181.051 181.051 178.929 2.122 RESID 39 (L): CA 57.607 57.607 58.023 -0.416 RESID 39 (L): CB 41.089 41.089 40.958 0.131 RESID 39 (L): H 9.081 9.081 8.546 0.535 RESID 40 (A): N 121.136 121.136 121.025 0.111 RESID 40 (A): HA 4.077 4.077 4.056 0.021 RESID 40 (A): C 180.059 180.059 179.658 0.401 RESID 40 (A): CA 54.514 54.514 54.460 0.054 RESID 40 (A): CB 17.716 17.716 18.188 -0.472 RESID 40 (A): H 7.266 7.266 7.768 -0.502 RESID 41 (L): N 115.253 115.253 118.366 -3.113 RESID 41 (L): HA 4.128 4.128 4.012 0.116 RESID 41 (L): C 177.966 177.966 177.113 0.853 RESID 41 (L): CA 55.971 55.971 57.100 -1.129 RESID 41 (L): CB 42.093 42.093 42.153 -0.060 RESID 41 (L): H 7.215 7.215 7.439 -0.224 RESID 42 (L): N 116.365 116.365 115.174 1.191 RESID 42 (L): HA 4.298 4.298 4.433 -0.135 RESID 42 (L): C 177.842 177.842 177.459 0.383 RESID 42 (L): CA 53.232 53.232 51.739 1.493 RESID 42 (L): CB 41.955 41.955 38.495 3.460 RESID 42 (L): H 7.392 7.392 7.751 -0.359 RESID 43 (H): N 117.222 117.222 119.863 -2.641 RESID 43 (H): HA 4.279 4.279 4.222 0.057 RESID 43 (H): C 174.494 174.494 175.328 -0.834 RESID 43 (H): CA 59.428 59.428 58.977 0.451 RESID 43 (H): CB 31.216 31.216 29.442 1.774 RESID 43 (H): H 7.012 7.012 7.486 -0.474 RESID 44 (D): N 116.296 116.296 116.665 -0.369 RESID 44 (D): HA 4.338 4.338 4.395 -0.057 RESID 44 (D): C 176.385 176.385 175.628 0.757 RESID 44 (D): CA 53.785 53.785 53.675 0.110 RESID 44 (D): CB 38.989 38.989 40.255 -1.266 RESID 44 (D): H 9.235 9.235 7.893 1.342 RESID 45 (L): N 119.937 119.937 120.895 -0.958 RESID 45 (L): HA 4.212 4.212 4.716 -0.504 RESID 45 (L): C 173.563 173.563 175.329 -1.766 RESID 45 (L): CA 57.881 57.881 56.136 1.745 RESID 45 (L): CB 41.955 41.955 41.022 0.933 RESID 45 (L): H 7.866 7.866 7.862 0.004 RESID 46 (P): HA 3.992 3.992 4.346 -0.354 RESID 46 (P): C 177.160 177.160 177.722 -0.562 RESID 46 (P): CA 65.036 65.036 63.240 1.796 RESID 46 (P): CB 29.032 29.032 32.584 -3.552 RESID 47 (G): N 111.431 111.431 108.450 2.981 RESID 47 (G): C 173.827 173.827 173.864 -0.037 RESID 47 (G): CA 44.685 44.685 45.232 -0.547 RESID 47 (G): H 9.411 9.411 8.963 0.448 RESID 48 (Q): N 117.897 117.897 118.726 -0.829 RESID 48 (Q): HA 4.507 4.507 4.584 -0.077 RESID 48 (Q): C 174.525 174.525 174.033 0.492 RESID 48 (Q): CA 54.695 54.695 53.952 0.743 RESID 48 (Q): CB 31.034 31.034 32.102 -1.067 RESID 48 (Q): H 7.871 7.871 7.375 0.496 RESID 49 (E): N 120.443 120.443 121.647 -1.204 RESID 49 (E): HA 4.815 4.815 4.435 0.380 RESID 49 (E): C 175.672 175.672 175.413 0.259 RESID 49 (E): CA 55.423 55.423 55.915 -0.492 RESID 49 (E): CB 30.224 30.224 29.802 0.422 RESID 49 (E): H 8.369 8.369 8.653 -0.284 RESID 50 (L): N 125.608 125.608 126.813 -1.205 RESID 50 (L): HA 5.010 5.010 4.977 0.033 RESID 50 (L): C 176.338 176.338 177.303 -0.965 RESID 50 (L): CA 53.232 53.232 52.514 0.718 RESID 50 (L): CB 45.413 45.413 41.830 3.583 RESID 50 (L): H 8.663 8.663 8.523 0.140 RESID 51 (N): N 118.769 118.769 122.720 -3.951 RESID 51 (N): HA 5.183 5.183 4.787 0.396 RESID 51 (N): C 176.013 176.013 176.562 -0.549 RESID 51 (N): CA 50.600 50.600 51.756 -1.156 RESID 51 (N): CB 39.407 39.407 39.239 0.168 RESID 51 (N): H 8.897 8.897 8.866 0.031 RESID 52 (L): N 118.818 118.818 119.604 -0.786 RESID 52 (L): HA 4.041 4.041 4.026 0.015 RESID 52 (L): C 179.036 179.036 178.773 0.263 RESID 52 (L): CA 58.609 58.609 58.356 0.253 RESID 52 (L): CB 41.773 41.773 40.532 1.241 RESID 52 (L): H 8.585 8.585 8.291 0.294 RESID 53 (S): N 115.007 115.007 115.628 -0.621 RESID 53 (S): HA 4.358 4.358 3.973 0.385 RESID 53 (S): C 178.307 178.307 177.312 0.995 RESID 53 (S): CA 62.270 62.270 61.512 0.758 RESID 53 (S): CB 62.340 62.340 62.515 -0.175 RESID 53 (S): H 8.385 8.385 7.847 0.538 RESID 54 (Q): N 122.316 122.316 120.958 1.358 RESID 54 (Q): HA 4.219 4.219 3.946 0.273 RESID 54 (Q): C 179.361 179.361 178.804 0.557 RESID 54 (Q): CA 58.618 58.618 58.613 0.005 RESID 54 (Q): CB 29.942 29.942 28.681 1.261 RESID 54 (Q): H 8.478 8.478 8.655 -0.177 RESID 55 (L): N 122.348 122.348 119.806 2.542 RESID 55 (L): HA 4.209 4.209 3.934 0.275 RESID 55 (L): C 178.989 178.989 179.117 -0.128 RESID 55 (L): CA 57.972 57.972 57.952 0.020 RESID 55 (L): CB 41.910 41.910 41.866 0.044 RESID 55 (L): H 8.354 8.354 8.389 -0.035 RESID 56 (H): N 119.481 119.481 115.098 4.383 RESID 56 (H): HA 4.358 4.358 4.480 -0.122 RESID 56 (H): C 179.671 179.671 177.125 2.546 RESID 56 (H): CA 60.757 60.757 58.108 2.649 RESID 56 (H): CB 30.670 30.670 28.910 1.760 RESID 56 (H): H 8.592 8.592 8.096 0.496 RESID 57 (A): N 122.582 122.582 121.805 0.777 RESID 57 (A): HA 4.289 4.289 4.014 0.275 RESID 57 (A): C 179.919 179.919 179.159 0.760 RESID 57 (A): CA 54.877 54.877 54.638 0.239 RESID 57 (A): CB 17.716 17.716 17.735 -0.019 RESID 57 (A): H 8.091 8.091 7.860 0.231 RESID 58 (A): N 122.641 122.641 121.151 1.490 RESID 58 (A): HA 3.812 3.812 3.924 -0.112 RESID 58 (A): C 178.570 178.570 178.744 -0.174 RESID 58 (A): CA 55.149 55.149 55.123 0.026 RESID 58 (A): CB 17.677 17.677 18.273 -0.596 RESID 58 (A): H 7.835 7.835 7.697 0.138 RESID 59 (A): N 117.349 117.349 120.124 -2.775 RESID 59 (A): HA 3.802 3.802 4.109 -0.307 RESID 59 (A): C 179.360 179.360 179.292 0.068 RESID 59 (A): CA 55.149 55.149 54.268 0.881 RESID 59 (A): CB 17.509 17.509 18.061 -0.552 RESID 59 (A): H 7.390 7.390 7.976 -0.586 RESID 60 (A): N 119.393 119.393 121.412 -2.019 RESID 60 (A): HA 4.279 4.279 4.073 0.206 RESID 60 (A): C 179.315 179.315 179.653 -0.338 RESID 60 (A): CA 54.644 54.644 54.854 -0.210 RESID 60 (A): CB 17.625 17.625 18.384 -0.759 RESID 60 (A): H 7.944 7.944 7.745 0.199 RESID 61 (R): N 116.621 116.621 118.388 -1.767 RESID 61 (R): HA 4.229 4.229 4.061 0.168 RESID 61 (R): C 180.214 180.214 178.918 1.296 RESID 61 (R): CA 59.519 59.519 59.459 0.060 RESID 61 (R): CB 31.216 31.216 30.133 1.083 RESID 61 (R): H 7.739 7.739 7.627 0.112 RESID 62 (I): N 117.642 117.642 118.941 -1.299 RESID 62 (I): HA 3.742 3.742 4.006 -0.264 RESID 62 (I): C 178.214 178.214 177.899 0.315 RESID 62 (I): CA 63.705 63.705 64.105 -0.400 RESID 62 (I): CB 36.221 36.221 37.713 -1.492 RESID 62 (I): H 7.315 7.315 7.259 0.056 RESID 63 (G): N 107.326 107.326 108.924 -1.598 RESID 63 (G): C 176.152 176.152 175.673 0.479 RESID 63 (G): CA 47.975 47.975 47.660 0.315 RESID 63 (G): H 7.862 7.862 8.722 -0.860 RESID 64 (D): N 121.729 121.729 122.703 -0.974 RESID 64 (D): HA 4.447 4.447 4.717 -0.270 RESID 64 (D): C 178.338 178.338 177.968 0.370 RESID 64 (D): CA 57.516 57.516 56.749 0.767 RESID 64 (D): CB 40.135 40.135 41.096 -0.961 RESID 64 (D): H 8.899 8.899 7.987 0.912 RESID 65 (F): N 122.347 122.347 121.806 0.541 RESID 65 (F): HA 4.259 4.259 4.100 0.159 RESID 65 (F): C 176.989 176.989 177.314 -0.325 RESID 65 (F): CA 61.357 61.357 61.466 -0.109 RESID 65 (F): CB 39.589 39.589 39.045 0.544 RESID 65 (F): H 7.662 7.662 7.760 -0.098 RESID 66 (Y): N 117.664 117.664 117.858 -0.194 RESID 66 (Y): HA 3.752 3.752 4.181 -0.429 RESID 66 (Y): C 179.253 179.253 178.410 0.843 RESID 66 (Y): CA 63.822 63.822 62.741 1.081 RESID 66 (Y): CB 38.532 38.532 38.327 0.205 RESID 66 (Y): H 8.105 8.105 8.634 -0.529 RESID 67 (Q): N 117.372 117.372 117.563 -0.191 RESID 67 (Q): HA 3.752 3.752 4.212 -0.460 RESID 67 (Q): C 180.322 180.322 179.187 1.135 RESID 67 (Q): CA 59.714 59.714 59.077 0.637 RESID 67 (Q): CB 27.759 27.759 28.441 -0.681 RESID 67 (Q): H 8.263 8.263 8.011 0.252 RESID 68 (E): N 122.805 122.805 119.556 3.249 RESID 68 (E): HA 4.130 4.130 4.115 0.015 RESID 68 (E): C 178.400 178.400 177.425 0.975 RESID 68 (E): CA 56.062 56.062 58.379 -2.317 RESID 68 (E): CB 41.955 41.955 29.365 12.590 RESID 68 (E): H 8.525 8.525 8.042 0.483 RESID 69 (K): N 116.254 116.254 116.857 -0.603 RESID 69 (K): HA 4.223 4.223 4.274 -0.051 RESID 69 (K): C 176.090 176.090 176.508 -0.418 RESID 69 (K): CA 54.692 54.692 55.362 -0.670 RESID 69 (K): CB 31.685 31.685 32.212 -0.527 RESID 69 (K): H 7.413 7.413 7.500 -0.087 RESID 70 (G): N 105.876 105.876 106.164 -0.288 RESID 70 (G): C 174.602 174.602 174.799 -0.197 RESID 70 (G): CA 45.197 45.197 44.800 0.397 RESID 70 (G): H 7.770 7.770 7.651 0.119 RESID 71 (Y): N 124.341 124.341 122.048 2.293 RESID 71 (Y): HA 4.795 4.795 4.666 0.129 RESID 71 (Y): C 177.082 177.082 176.203 0.879 RESID 71 (Y): CA 57.431 57.431 57.361 0.070 RESID 71 (Y): CB 36.524 36.524 36.358 0.166 RESID 71 (Y): H 8.387 8.387 8.140 0.247 RESID 72 (V): N 113.636 113.636 122.439 -8.803 RESID 72 (V): HA 4.010 4.010 3.812 0.198 RESID 72 (V): C 176.989 176.989 176.677 0.312 RESID 72 (V): CA 64.251 64.251 65.162 -0.911 RESID 72 (V): CB 31.440 31.440 31.649 -0.209 RESID 72 (V): H 7.239 7.239 7.855 -0.616 RESID 73 (L): N 120.170 120.170 117.032 3.138 RESID 73 (L): HA 4.487 4.487 4.352 0.135 RESID 73 (L): C 176.927 176.927 176.269 0.658 RESID 73 (L): CA 54.474 54.474 54.278 0.196 RESID 73 (L): CB 41.819 41.819 41.405 0.414 RESID 73 (L): H 8.765 8.765 7.800 0.965 RESID 74 (A): N 122.084 122.084 121.794 0.290 RESID 74 (A): HA 4.537 4.537 4.688 -0.151 RESID 74 (A): C 177.516 177.516 176.775 0.741 RESID 74 (A): CA 52.329 52.329 51.767 0.562 RESID 74 (A): CB 21.065 21.065 20.204 0.861 RESID 74 (A): H 7.322 7.322 7.479 -0.157 RESID 75 (R): N 118.061 118.061 122.572 -4.511 RESID 75 (R): HA 4.606 4.606 4.602 0.004 RESID 75 (R): C 173.036 173.036 173.863 -0.827 RESID 75 (R): CA 54.604 54.604 55.334 -0.730 RESID 75 (R): CB 34.037 34.037 34.195 -0.158 RESID 75 (R): H 8.521 8.521 9.084 -0.563 RESID 76 (A): N 122.847 122.847 128.349 -5.502 RESID 76 (A): HA 5.533 5.533 5.173 0.360 RESID 76 (A): C 176.028 176.028 175.679 0.349 RESID 76 (A): CA 50.219 50.219 50.551 -0.332 RESID 76 (A): CB 22.464 22.464 20.935 1.529 RESID 76 (A): H 8.553 8.553 8.654 -0.101 RESID 77 (F): N 117.410 117.410 119.711 -2.301 RESID 77 (F): HA 4.922 4.922 5.056 -0.134 RESID 77 (F): C 172.091 172.091 173.346 -1.255 RESID 77 (F): CA 55.697 55.697 55.600 0.097 RESID 77 (F): CB 41.637 41.637 41.837 -0.200 RESID 77 (F): H 9.079 9.079 8.526 0.553 RESID 78 (L): N 123.541 123.541 123.671 -0.130 RESID 78 (L): HA 5.023 5.023 4.881 0.142 RESID 78 (L): C 174.494 174.494 175.134 -0.640 RESID 78 (L): CA 51.328 51.328 51.154 0.174 RESID 78 (L): CB 42.774 42.774 45.014 -2.240 RESID 78 (L): H 9.031 9.031 8.797 0.234 RESID 79 (P): HA 4.661 4.661 4.563 0.098 RESID 79 (P): C 176.239 176.239 176.157 0.082 RESID 79 (P): CA 62.067 62.067 62.980 -0.913 RESID 79 (P): CB 32.672 32.672 31.398 1.274 RESID 80 (A): N 124.122 124.122 128.186 -4.064 RESID 80 (A): HA 4.379 4.379 4.425 -0.046 RESID 80 (A): C 177.807 177.807 178.593 -0.786 RESID 80 (A): CA 53.291 53.291 52.171 1.120 RESID 80 (A): CB 17.692 17.692 18.702 -1.010 RESID 80 (A): H 8.488 8.488 8.413 0.075 RESID 81 (Q): N 118.018 118.018 119.520 -1.502 RESID 81 (Q): HA 5.234 5.234 4.246 0.988 RESID 81 (Q): C 173.284 173.284 176.244 -2.960 RESID 81 (Q): CA 55.332 55.332 57.075 -1.744 RESID 81 (Q): CB 31.580 31.580 29.092 2.488 RESID 81 (Q): H 8.157 8.157 8.095 0.062 RESID 83 (I): HA 4.121 4.121 4.311 -0.190 RESID 83 (I): C 175.873 175.873 175.470 0.403 RESID 83 (I): CA 62.249 62.249 60.571 1.678 RESID 83 (I): CB 37.495 37.495 38.891 -1.396 RESID 84 (Q): N 126.522 126.522 125.878 0.644 RESID 84 (Q): HA 4.111 4.111 4.272 -0.161 RESID 84 (Q): C 176.028 176.028 175.490 0.538 RESID 84 (Q): CA 61.521 61.521 55.133 6.388 RESID 84 (Q): CB 37.464 37.464 29.163 8.301 RESID 84 (Q): H 8.679 8.679 8.420 0.259 RESID 85 (D): HA 4.488 4.488 4.454 0.034 RESID 85 (D): C 176.709 176.709 175.561 1.148 RESID 85 (D): CA 54.513 54.513 53.870 0.643 RESID 85 (D): CB 40.643 40.643 39.219 1.424 RESID 86 (G): N 104.397 104.397 109.169 -4.772 RESID 86 (G): C 174.308 174.308 172.945 1.363 RESID 86 (G): CA 46.323 46.323 45.836 0.487 RESID 86 (G): H 8.310 8.310 8.321 -0.011 RESID 87 (T): N 119.045 119.045 121.006 -1.961 RESID 87 (T): HA 4.670 4.670 5.017 -0.347 RESID 87 (T): C 172.943 172.943 174.073 -1.130 RESID 87 (T): CA 61.905 61.905 62.379 -0.474 RESID 87 (T): CB 68.779 68.779 69.814 -1.035 RESID 87 (T): H 7.877 7.877 7.909 -0.032 RESID 88 (V): N 127.859 127.859 122.337 5.522 RESID 88 (V): HA 4.110 4.110 4.463 -0.353 RESID 88 (V): C 174.463 174.463 174.082 0.381 RESID 88 (V): CA 61.157 61.157 59.571 1.586 RESID 88 (V): CB 33.237 33.237 34.224 -0.987 RESID 88 (V): H 8.241 8.241 8.487 -0.246 RESID 89 (R): N 129.825 129.825 126.818 3.007 RESID 89 (R): HA 5.234 5.234 5.345 -0.111 RESID 89 (R): C 175.470 175.470 175.563 -0.093 RESID 89 (R): CA 55.357 55.357 54.858 0.499 RESID 89 (R): CB 31.594 31.594 32.530 -0.936 RESID 89 (R): H 9.541 9.541 8.585 0.956 RESID 90 (I): N 123.428 123.428 126.708 -3.280 RESID 90 (I): HA 4.299 4.299 4.395 -0.096 RESID 90 (I): C 174.106 174.106 174.318 -0.212 RESID 90 (I): CA 60.444 60.444 60.380 0.063 RESID 90 (I): CB 41.390 41.390 40.719 0.671 RESID 90 (I): H 8.641 8.641 9.178 -0.537 RESID 91 (E): N 126.760 126.760 127.117 -0.357 RESID 91 (E): HA 4.903 4.903 4.686 0.217 RESID 91 (E): C 174.246 174.246 175.485 -1.239 RESID 91 (E): CA 54.422 54.422 55.094 -0.672 RESID 91 (E): CB 32.035 32.035 30.812 1.223 RESID 91 (E): H 8.388 8.388 8.780 -0.392 RESID 92 (V): N 122.222 122.222 125.565 -3.343 RESID 92 (V): HA 4.385 4.385 3.980 0.405 RESID 92 (V): C 174.835 174.835 174.935 -0.100 RESID 92 (V): CA 61.066 61.066 61.701 -0.635 RESID 92 (V): CB 33.946 33.946 31.628 2.318 RESID 92 (V): H 8.790 8.790 9.124 -0.334 RESID 93 (L): N 128.617 128.617 130.613 -1.996 RESID 93 (L): HA 4.812 4.812 4.562 0.250 RESID 93 (L): C 176.540 176.540 176.545 -0.005 RESID 93 (L): CA 53.148 53.148 54.001 -0.853 RESID 93 (L): CB 43.229 43.229 41.854 1.375 RESID 93 (L): H 8.980 8.980 8.673 0.307 RESID 94 (E): N 123.476 123.476 125.756 -2.280 RESID 94 (E): HA 3.821 3.821 4.005 -0.184 RESID 94 (E): C 175.408 175.408 176.214 -0.806 RESID 94 (E): CA 57.797 57.797 57.349 0.448 RESID 94 (E): CB 29.676 29.676 30.016 -0.340 RESID 94 (E): H 8.930 8.930 8.104 0.826 N HA C CA CB H RESID 9 (V): -6.990 0.323 0.319 0.239 2.684 0.121 RESID 10 (D): ----- 0.411 ----- 0.612 -0.355 ----- RESID 11 (D): ----- 0.155 0.035 -0.429 0.383 ----- RESID 12 (D): 1.391 0.004 1.215 0.632 -0.082 -0.294 RESID 13 (D): 0.351 -0.088 2.147 1.112 -1.869 0.422 RESID 14 (K): -4.337 -0.397 1.088 0.752 0.144 -0.428 RESID 15 (M): 2.218 -0.075 -0.372 -1.010 -1.979 -0.504 RESID 16 (G): 1.459 ----- 1.179 1.231 ----- 0.549 RESID 17 (G): 0.832 ----- -0.570 0.636 ----- 0.514 RESID 18 (P): ----- 0.256 -0.399 0.038 3.250 ----- RESID 19 (T): -2.714 0.376 -0.463 -1.619 1.881 0.059 RESID 20 (V): -5.216 0.091 -0.931 -0.604 2.334 -0.347 RESID 21 (L): -3.284 -0.178 -0.388 0.197 -0.876 -0.490 RESID 22 (V): 1.459 -0.263 -0.799 -0.047 0.992 0.044 RESID 23 (K): -1.915 -0.176 0.458 0.178 -0.252 0.535 RESID 24 (R): -2.345 -0.190 -1.406 -0.966 -0.441 -0.175 RESID 25 (F): -1.134 0.018 -1.013 -0.257 1.024 -0.068 RESID 26 (Q): -0.436 -0.167 -0.280 0.118 -0.730 -0.351 RESID 27 (L): -0.027 -0.140 0.397 0.245 0.655 -0.197 RESID 28 (S): -0.987 0.132 -0.698 0.530 0.009 -0.814 RESID 29 (G): -0.633 ----- 0.243 -0.485 ----- -0.087 RESID 30 (N): -3.532 -0.172 0.139 1.102 -0.492 1.507 RESID 31 (R): -0.171 -0.130 0.261 0.154 0.626 -0.075 RESID 32 (Q): 4.531 -0.170 -0.907 -0.423 -0.218 1.232 RESID 33 (F): -6.755 0.196 -0.179 -1.228 1.186 -0.848 RESID 34 (D): -0.216 -0.086 -1.668 -0.759 -0.300 -0.006 RESID 35 (D): -2.306 -0.167 -0.375 -1.605 -1.203 -0.283 RESID 36 (R): -2.476 -0.024 0.931 0.435 -0.782 -0.048 RESID 37 (R): 0.758 -0.037 -0.083 -0.726 0.508 -0.318 RESID 38 (L): -2.552 -0.171 0.020 0.670 0.274 -0.241 RESID 39 (L): -3.423 0.013 2.122 -0.416 0.131 0.535 RESID 40 (A): 0.111 0.021 0.401 0.054 -0.472 -0.502 RESID 41 (L): -3.113 0.116 0.853 -1.129 -0.060 -0.224 RESID 42 (L): 1.191 -0.135 0.383 1.493 3.460 -0.359 RESID 43 (H): -2.641 0.057 -0.834 0.451 1.774 -0.474 RESID 44 (D): -0.369 -0.057 0.757 0.110 -1.266 1.342 RESID 45 (L): -0.958 -0.504 -1.766 1.745 0.933 0.004 RESID 46 (P): ----- -0.354 -0.562 1.796 -3.552 ----- RESID 47 (G): 2.981 ----- -0.037 -0.547 ----- 0.448 RESID 48 (Q): -0.829 -0.077 0.492 0.743 -1.067 0.496 RESID 49 (E): -1.204 0.380 0.259 -0.492 0.422 -0.284 RESID 50 (L): -1.205 0.033 -0.965 0.718 3.583 0.140 RESID 51 (N): -3.951 0.396 -0.549 -1.156 0.168 0.031 RESID 52 (L): -0.786 0.015 0.263 0.253 1.241 0.294 RESID 53 (S): -0.621 0.385 0.995 0.758 -0.175 0.538 RESID 54 (Q): 1.358 0.273 0.557 0.005 1.261 -0.177 RESID 55 (L): 2.542 0.275 -0.128 0.020 0.044 -0.035 RESID 56 (H): 4.383 -0.122 2.546 2.649 1.760 0.496 RESID 57 (A): 0.777 0.275 0.760 0.239 -0.019 0.231 RESID 58 (A): 1.490 -0.112 -0.174 0.026 -0.596 0.138 RESID 59 (A): -2.775 -0.307 0.068 0.881 -0.552 -0.586 RESID 60 (A): -2.019 0.206 -0.338 -0.210 -0.759 0.199 RESID 61 (R): -1.767 0.168 1.296 0.060 1.083 0.112 RESID 62 (I): -1.299 -0.264 0.315 -0.400 -1.492 0.056 RESID 63 (G): -1.598 ----- 0.479 0.315 ----- -0.860 RESID 64 (D): -0.974 -0.270 0.370 0.767 -0.961 0.912 RESID 65 (F): 0.541 0.159 -0.325 -0.109 0.544 -0.098 RESID 66 (Y): -0.194 -0.429 0.843 1.081 0.205 -0.529 RESID 67 (Q): -0.191 -0.460 1.135 0.637 -0.681 0.252 RESID 68 (E): 3.249 0.015 0.975 -2.317 12.590 0.483 RESID 69 (K): -0.603 -0.051 -0.418 -0.670 -0.527 -0.087 RESID 70 (G): -0.288 ----- -0.197 0.397 ----- 0.119 RESID 71 (Y): 2.293 0.129 0.879 0.070 0.166 0.247 RESID 72 (V): -8.803 0.198 0.312 -0.911 -0.209 -0.616 RESID 73 (L): 3.138 0.135 0.658 0.196 0.414 0.965 RESID 74 (A): 0.290 -0.151 0.741 0.562 0.861 -0.157 RESID 75 (R): -4.511 0.004 -0.827 -0.730 -0.158 -0.563 RESID 76 (A): -5.502 0.360 0.349 -0.332 1.529 -0.101 RESID 77 (F): -2.301 -0.134 -1.255 0.097 -0.200 0.553 RESID 78 (L): -0.130 0.142 -0.640 0.174 -2.240 0.234 RESID 79 (P): ----- 0.098 0.082 -0.913 1.274 ----- RESID 80 (A): -4.064 -0.046 -0.786 1.120 -1.010 0.075 RESID 81 (Q): -1.502 0.988 -2.960 -1.744 2.488 0.062 RESID 83 (I): ----- -0.190 0.403 1.678 -1.396 ----- RESID 84 (Q): 0.644 -0.161 0.538 6.388 8.301 0.259 RESID 85 (D): ----- 0.034 1.148 0.643 1.424 ----- RESID 86 (G): -4.772 ----- 1.363 0.487 ----- -0.011 RESID 87 (T): -1.961 -0.347 -1.130 -0.474 -1.035 -0.032 RESID 88 (V): 5.522 -0.353 0.381 1.586 -0.987 -0.246 RESID 89 (R): 3.007 -0.111 -0.093 0.499 -0.936 0.956 RESID 90 (I): -3.280 -0.096 -0.212 0.063 0.671 -0.537 RESID 91 (E): -0.357 0.217 -1.239 -0.672 1.223 -0.392 RESID 92 (V): -3.343 0.405 -0.100 -0.635 2.318 -0.334 RESID 93 (L): -1.996 0.250 -0.005 -0.853 1.375 0.307 RESID 94 (E): -2.280 -0.184 -0.806 0.448 -0.340 0.826 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 78 Average Difference: 0.989 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 93 Average Difference: -0.044 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 85 Average Difference: -0.057 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 86 Average Difference: -0.162 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 2.146 ppm Count: 79 Average Difference: -0.487 +/- 2.104 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 78 Average Difference: -0.045 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.278 0.359 RESID 8 (H): C 174.897 174.897 173.655 1.242 RESID 8 (H): CA 56.534 56.534 56.556 -0.022 RESID 8 (H): CB 31.030 31.030 29.129 1.901 RESID 9 (V): N 121.834 121.834 121.829 0.005 RESID 9 (V): HA 4.111 4.111 3.700 0.411 RESID 9 (V): C 175.486 175.486 174.260 1.226 RESID 9 (V): CA 62.115 62.115 62.660 -0.545 RESID 9 (V): CB 33.036 33.036 32.264 0.772 RESID 9 (V): H 7.998 7.998 8.026 -0.028 RESID 10 (D): HA 4.583 4.583 4.948 -0.365 RESID 10 (D): CA 54.510 54.510 52.787 1.723 RESID 10 (D): CB 41.545 41.545 43.448 -1.903 RESID 11 (D): HA 4.583 4.583 4.551 0.032 RESID 11 (D): C 176.012 176.012 176.001 0.011 RESID 11 (D): CA 54.692 54.692 53.117 1.575 RESID 11 (D): CB 41.545 41.545 40.871 0.674 RESID 12 (D): N 120.751 120.751 118.825 1.926 RESID 12 (D): HA 4.581 4.581 4.173 0.408 RESID 12 (D): C 176.385 176.385 175.058 1.327 RESID 12 (D): CA 54.695 54.695 55.742 -1.047 RESID 12 (D): CB 41.363 41.363 39.542 1.821 RESID 12 (D): H 8.249 8.249 8.218 0.031 RESID 13 (D): N 120.536 120.536 115.867 4.669 RESID 13 (D): HA 4.576 4.576 4.133 0.443 RESID 13 (D): C 176.818 176.818 175.140 1.678 RESID 13 (D): CA 54.877 54.877 55.176 -0.299 RESID 13 (D): CB 41.318 41.318 39.847 1.471 RESID 13 (D): H 8.291 8.291 8.276 0.015 RESID 14 (K): N 120.496 120.496 117.015 3.481 RESID 14 (K): HA 4.303 4.303 3.815 0.488 RESID 14 (K): C 177.190 177.190 174.707 2.483 RESID 14 (K): CA 56.788 56.788 57.430 -0.642 RESID 14 (K): CB 32.399 32.399 30.912 1.488 RESID 14 (K): H 8.181 8.181 9.254 -1.073 RESID 15 (M): N 119.518 119.518 123.447 -3.929 RESID 15 (M): HA 4.546 4.546 4.543 0.003 RESID 15 (M): C 176.881 176.881 175.301 1.580 RESID 15 (M): CA 55.696 55.696 54.913 0.783 RESID 15 (M): CB 32.490 32.490 33.896 -1.406 RESID 15 (M): H 8.276 8.276 7.645 0.631 RESID 16 (G): N 109.506 109.506 111.356 -1.850 RESID 16 (G): C 174.432 174.432 174.120 0.312 RESID 16 (G): CA 45.498 45.498 44.859 0.639 RESID 16 (G): H 8.373 8.373 8.809 -0.436 RESID 17 (G): N 108.711 108.711 106.176 2.535 RESID 17 (G): C 171.409 171.409 171.819 -0.410 RESID 17 (G): CA 44.685 44.685 44.200 0.485 RESID 17 (G): H 8.116 8.116 7.793 0.323 RESID 18 (P): HA 4.744 4.744 4.439 0.305 RESID 18 (P): C 176.462 176.462 176.458 0.004 RESID 18 (P): CA 62.795 62.795 63.095 -0.300 RESID 18 (P): CB 35.220 35.220 32.209 3.011 RESID 19 (T): N 111.524 111.524 112.974 -1.450 RESID 19 (T): HA 4.744 4.744 4.748 -0.004 RESID 19 (T): C 173.827 173.827 174.373 -0.546 RESID 19 (T): CA 59.988 59.988 60.480 -0.492 RESID 19 (T): CB 71.622 71.622 70.996 0.627 RESID 19 (T): H 8.229 8.229 8.187 0.042 RESID 20 (V): N 119.259 119.259 124.409 -5.150 RESID 20 (V): HA 4.378 4.378 4.324 0.054 RESID 20 (V): C 173.718 173.718 174.632 -0.914 RESID 20 (V): CA 59.714 59.714 61.163 -1.449 RESID 20 (V): CB 35.482 35.482 34.568 0.914 RESID 20 (V): H 8.740 8.740 9.151 -0.411 RESID 21 (L): N 127.557 127.557 130.181 -2.624 RESID 21 (L): HA 4.427 4.427 4.585 -0.158 RESID 21 (L): C 175.362 175.362 175.751 -0.389 RESID 21 (L): CA 54.604 54.604 55.049 -0.445 RESID 21 (L): CB 40.720 40.720 42.087 -1.367 RESID 21 (L): H 8.229 8.229 8.683 -0.454 RESID 22 (V): N 128.501 128.501 127.481 1.020 RESID 22 (V): HA 3.648 3.648 3.951 -0.303 RESID 22 (V): C 175.346 175.346 175.608 -0.262 RESID 22 (V): CA 63.146 63.146 62.160 0.986 RESID 22 (V): CB 32.151 32.151 31.048 1.103 RESID 22 (V): H 8.132 8.132 8.265 -0.133 RESID 23 (K): N 127.302 127.302 129.480 -2.178 RESID 23 (K): HA 4.420 4.420 4.466 -0.046 RESID 23 (K): C 176.385 176.385 176.084 0.301 RESID 23 (K): CA 56.975 56.975 57.356 -0.381 RESID 23 (K): CB 34.150 34.150 33.784 0.366 RESID 23 (K): H 9.694 9.694 9.076 0.618 RESID 24 (R): N 114.443 114.443 116.170 -1.727 RESID 24 (R): HA 4.468 4.468 4.629 -0.161 RESID 24 (R): C 172.401 172.401 173.756 -1.355 RESID 24 (R): CA 54.596 54.596 55.399 -0.803 RESID 24 (R): CB 32.125 32.125 32.524 -0.399 RESID 24 (R): H 7.735 7.735 7.686 0.049 RESID 25 (F): N 117.669 117.669 118.682 -1.013 RESID 25 (F): HA 5.561 5.561 5.597 -0.036 RESID 25 (F): C 174.618 174.618 175.620 -1.002 RESID 25 (F): CA 56.333 56.333 56.434 -0.101 RESID 25 (F): CB 42.319 42.319 41.597 0.722 RESID 25 (F): H 8.550 8.550 8.622 -0.072 RESID 26 (Q): N 121.215 121.215 121.466 -0.251 RESID 26 (Q): HA 4.576 4.576 4.768 -0.192 RESID 26 (Q): C 173.904 173.904 173.891 0.013 RESID 26 (Q): CA 54.695 54.695 54.707 -0.012 RESID 26 (Q): CB 32.077 32.077 33.019 -0.942 RESID 26 (Q): H 8.926 8.926 9.274 -0.348 RESID 27 (L): N 126.971 126.971 125.496 1.475 RESID 27 (L): HA 5.285 5.285 5.467 -0.182 RESID 27 (L): C 177.098 177.098 175.879 1.219 RESID 27 (L): CA 53.512 53.512 53.020 0.492 RESID 27 (L): CB 44.048 44.048 45.000 -0.952 RESID 27 (L): H 8.906 8.906 9.588 -0.682 RESID 28 (S): N 114.562 114.562 115.618 -1.056 RESID 28 (S): HA 4.866 4.866 4.724 0.142 RESID 28 (S): C 173.811 173.811 174.541 -0.730 RESID 28 (S): CA 57.249 57.249 57.140 0.109 RESID 28 (S): CB 65.161 65.161 64.470 0.691 RESID 28 (S): H 8.114 8.114 8.757 -0.643 RESID 29 (G): N 112.273 112.273 113.420 -1.147 RESID 29 (G): C 173.548 173.548 173.242 0.306 RESID 29 (G): CA 45.235 45.235 45.510 -0.274 RESID 29 (G): H 8.714 8.714 8.837 -0.123 RESID 30 (N): N 114.106 114.106 117.570 -3.464 RESID 30 (N): HA 4.536 4.536 4.743 -0.207 RESID 30 (N): C 174.804 174.804 175.122 -0.318 RESID 30 (N): CA 53.876 53.876 52.724 1.152 RESID 30 (N): CB 37.495 37.495 37.649 -0.154 RESID 30 (N): H 9.436 9.436 8.037 1.399 RESID 31 (R): N 124.382 124.382 123.822 0.560 RESID 31 (R): HA 4.408 4.408 4.519 -0.111 RESID 31 (R): C 177.656 177.656 177.153 0.503 RESID 31 (R): CA 57.066 57.066 56.661 0.405 RESID 31 (R): CB 32.689 32.689 31.035 1.654 RESID 31 (R): H 9.427 9.427 9.539 -0.112 RESID 32 (Q): N 122.307 122.307 118.186 4.121 RESID 32 (Q): HA 3.804 3.804 3.935 -0.131 RESID 32 (Q): C 175.005 175.005 175.895 -0.890 RESID 32 (Q): CA 57.243 57.243 57.254 -0.011 RESID 32 (Q): CB 28.850 28.850 29.071 -0.221 RESID 32 (Q): H 10.333 10.333 8.980 1.353 RESID 33 (F): N 110.633 110.633 117.688 -7.055 RESID 33 (F): HA 4.815 4.815 4.599 0.216 RESID 33 (F): C 174.215 174.215 174.454 -0.239 RESID 33 (F): CA 55.514 55.514 56.656 -1.142 RESID 33 (F): CB 43.006 43.006 41.694 1.312 RESID 33 (F): H 6.698 6.698 7.566 -0.868 RESID 34 (D): N 120.588 120.588 120.837 -0.249 RESID 34 (D): HA 4.547 4.547 4.634 -0.087 RESID 34 (D): C 175.253 175.253 176.513 -1.260 RESID 34 (D): CA 52.684 52.684 53.241 -0.557 RESID 34 (D): CB 42.276 42.276 42.811 -0.535 RESID 34 (D): H 8.477 8.477 8.497 -0.020 RESID 35 (D): N 118.353 118.353 121.033 -2.680 RESID 35 (D): HA 4.022 4.022 4.202 -0.180 RESID 35 (D): C 177.826 177.826 178.141 -0.315 RESID 35 (D): CA 57.607 57.607 59.158 -1.551 RESID 35 (D): CB 39.771 39.771 40.822 -1.051 RESID 35 (D): H 8.507 8.507 8.795 -0.288 RESID 36 (R): N 117.028 117.028 119.481 -2.453 RESID 36 (R): HA 3.873 3.873 3.891 -0.018 RESID 36 (R): C 179.206 179.206 178.355 0.851 RESID 36 (R): CA 59.610 59.610 59.193 0.417 RESID 36 (R): CB 29.422 29.422 30.237 -0.815 RESID 36 (R): H 8.111 8.111 8.208 -0.097 RESID 37 (R): N 119.265 119.265 119.195 0.070 RESID 37 (R): HA 4.020 4.020 4.087 -0.067 RESID 37 (R): C 177.950 177.950 178.726 -0.776 RESID 37 (R): CA 57.698 57.698 58.348 -0.650 RESID 37 (R): CB 30.124 30.124 29.602 0.522 RESID 37 (R): H 7.826 7.826 7.850 -0.024 RESID 38 (L): N 115.462 115.462 118.879 -3.417 RESID 38 (L): HA 3.819 3.819 3.965 -0.146 RESID 38 (L): C 179.067 179.067 179.456 -0.389 RESID 38 (L): CA 56.333 56.333 56.143 0.190 RESID 38 (L): CB 42.046 42.046 41.194 0.852 RESID 38 (L): H 7.365 7.365 7.755 -0.390 RESID 39 (L): N 117.922 117.922 121.711 -3.789 RESID 39 (L): HA 3.823 3.823 3.864 -0.041 RESID 39 (L): C 181.051 181.051 178.908 2.143 RESID 39 (L): CA 57.607 57.607 57.544 0.063 RESID 39 (L): CB 41.089 41.089 40.688 0.401 RESID 39 (L): H 9.081 9.081 8.596 0.485 RESID 40 (A): N 121.136 121.136 120.963 0.173 RESID 40 (A): HA 4.077 4.077 4.015 0.062 RESID 40 (A): C 180.059 180.059 179.793 0.266 RESID 40 (A): CA 54.514 54.514 54.546 -0.032 RESID 40 (A): CB 17.716 17.716 18.113 -0.397 RESID 40 (A): H 7.266 7.266 7.611 -0.345 RESID 41 (L): N 115.253 115.253 118.548 -3.295 RESID 41 (L): HA 4.128 4.128 3.965 0.163 RESID 41 (L): C 177.966 177.966 177.359 0.607 RESID 41 (L): CA 55.971 55.971 57.246 -1.275 RESID 41 (L): CB 42.093 42.093 42.059 0.034 RESID 41 (L): H 7.215 7.215 7.368 -0.153 RESID 42 (L): N 116.365 116.365 115.296 1.069 RESID 42 (L): HA 4.298 4.298 4.411 -0.113 RESID 42 (L): C 177.842 177.842 177.560 0.282 RESID 42 (L): CA 53.232 53.232 51.804 1.427 RESID 42 (L): CB 41.955 41.955 38.346 3.608 RESID 42 (L): H 7.392 7.392 7.764 -0.372 RESID 43 (H): N 117.222 117.222 119.756 -2.534 RESID 43 (H): HA 4.279 4.279 4.207 0.072 RESID 43 (H): C 174.494 174.494 175.409 -0.915 RESID 43 (H): CA 59.428 59.428 58.984 0.444 RESID 43 (H): CB 31.216 31.216 29.396 1.820 RESID 43 (H): H 7.012 7.012 7.599 -0.587 RESID 44 (D): N 116.296 116.296 116.725 -0.429 RESID 44 (D): HA 4.338 4.338 4.385 -0.047 RESID 44 (D): C 176.385 176.385 175.751 0.634 RESID 44 (D): CA 53.785 53.785 53.671 0.114 RESID 44 (D): CB 38.989 38.989 40.304 -1.315 RESID 44 (D): H 9.235 9.235 7.879 1.356 RESID 45 (L): N 119.937 119.937 120.866 -0.929 RESID 45 (L): HA 4.212 4.212 4.684 -0.471 RESID 45 (L): C 173.563 173.563 175.429 -1.866 RESID 45 (L): CA 57.881 57.881 56.333 1.548 RESID 45 (L): CB 41.955 41.955 40.770 1.185 RESID 45 (L): H 7.866 7.866 7.996 -0.130 RESID 46 (P): HA 3.992 3.992 4.346 -0.354 RESID 46 (P): C 177.160 177.160 177.740 -0.580 RESID 46 (P): CA 65.036 65.036 62.866 2.170 RESID 46 (P): CB 29.032 29.032 32.703 -3.671 RESID 47 (G): N 111.431 111.431 107.403 4.028 RESID 47 (G): C 173.827 173.827 174.101 -0.274 RESID 47 (G): CA 44.685 44.685 45.197 -0.511 RESID 47 (G): H 9.411 9.411 8.758 0.653 RESID 48 (Q): N 117.897 117.897 118.869 -0.972 RESID 48 (Q): HA 4.507 4.507 4.527 -0.020 RESID 48 (Q): C 174.525 174.525 174.064 0.461 RESID 48 (Q): CA 54.695 54.695 53.334 1.361 RESID 48 (Q): CB 31.034 31.034 32.372 -1.338 RESID 48 (Q): H 7.871 7.871 7.592 0.279 RESID 49 (E): N 120.443 120.443 121.569 -1.126 RESID 49 (E): HA 4.815 4.815 4.608 0.207 RESID 49 (E): C 175.672 175.672 175.652 0.020 RESID 49 (E): CA 55.423 55.423 55.778 -0.355 RESID 49 (E): CB 30.224 30.224 29.890 0.334 RESID 49 (E): H 8.369 8.369 8.718 -0.349 RESID 50 (L): N 125.608 125.608 126.032 -0.424 RESID 50 (L): HA 5.010 5.010 4.682 0.328 RESID 50 (L): C 176.338 176.338 176.992 -0.654 RESID 50 (L): CA 53.232 53.232 52.593 0.639 RESID 50 (L): CB 45.413 45.413 41.502 3.911 RESID 50 (L): H 8.663 8.663 8.158 0.505 RESID 51 (N): N 118.769 118.769 121.238 -2.469 RESID 51 (N): HA 5.183 5.183 5.259 -0.076 RESID 51 (N): C 176.013 176.013 176.837 -0.824 RESID 51 (N): CA 50.600 50.600 52.041 -1.441 RESID 51 (N): CB 39.407 39.407 40.069 -0.662 RESID 51 (N): H 8.897 8.897 9.048 -0.151 RESID 52 (L): N 118.818 118.818 119.310 -0.492 RESID 52 (L): HA 4.041 4.041 4.044 -0.003 RESID 52 (L): C 179.036 179.036 178.959 0.077 RESID 52 (L): CA 58.609 58.609 58.370 0.239 RESID 52 (L): CB 41.773 41.773 40.685 1.088 RESID 52 (L): H 8.585 8.585 8.232 0.353 RESID 53 (S): N 115.007 115.007 114.026 0.981 RESID 53 (S): HA 4.358 4.358 4.019 0.339 RESID 53 (S): C 178.307 178.307 176.958 1.349 RESID 53 (S): CA 62.270 62.270 61.737 0.533 RESID 53 (S): CB 62.340 62.340 62.848 -0.508 RESID 53 (S): H 8.385 8.385 8.500 -0.115 RESID 54 (Q): N 122.316 122.316 120.808 1.508 RESID 54 (Q): HA 4.219 4.219 3.965 0.254 RESID 54 (Q): C 179.361 179.361 178.442 0.919 RESID 54 (Q): CA 58.618 58.618 58.490 0.128 RESID 54 (Q): CB 29.942 29.942 28.612 1.330 RESID 54 (Q): H 8.478 8.478 7.778 0.700 RESID 55 (L): N 122.348 122.348 119.800 2.548 RESID 55 (L): HA 4.209 4.209 3.970 0.239 RESID 55 (L): C 178.989 178.989 179.096 -0.107 RESID 55 (L): CA 57.972 57.972 57.934 0.039 RESID 55 (L): CB 41.910 41.910 41.857 0.053 RESID 55 (L): H 8.354 8.354 8.070 0.284 RESID 56 (H): N 119.481 119.481 115.082 4.399 RESID 56 (H): HA 4.358 4.358 4.491 -0.133 RESID 56 (H): C 179.671 179.671 177.065 2.606 RESID 56 (H): CA 60.757 60.757 58.165 2.592 RESID 56 (H): CB 30.670 30.670 28.843 1.827 RESID 56 (H): H 8.592 8.592 8.068 0.524 RESID 57 (A): N 122.582 122.582 121.885 0.697 RESID 57 (A): HA 4.289 4.289 3.958 0.331 RESID 57 (A): C 179.919 179.919 179.137 0.782 RESID 57 (A): CA 54.877 54.877 54.809 0.069 RESID 57 (A): CB 17.716 17.716 17.677 0.039 RESID 57 (A): H 8.091 8.091 7.776 0.315 RESID 58 (A): N 122.641 122.641 121.148 1.493 RESID 58 (A): HA 3.812 3.812 3.902 -0.090 RESID 58 (A): C 178.570 178.570 178.976 -0.406 RESID 58 (A): CA 55.149 55.149 54.894 0.255 RESID 58 (A): CB 17.677 17.677 18.454 -0.777 RESID 58 (A): H 7.835 7.835 7.513 0.322 RESID 59 (A): N 117.349 117.349 120.318 -2.969 RESID 59 (A): HA 3.802 3.802 4.063 -0.261 RESID 59 (A): C 179.360 179.360 179.483 -0.123 RESID 59 (A): CA 55.149 55.149 54.700 0.449 RESID 59 (A): CB 17.509 17.509 18.327 -0.818 RESID 59 (A): H 7.390 7.390 7.589 -0.199 RESID 60 (A): N 119.393 119.393 121.908 -2.515 RESID 60 (A): HA 4.279 4.279 4.042 0.237 RESID 60 (A): C 179.315 179.315 179.546 -0.231 RESID 60 (A): CA 54.644 54.644 55.010 -0.366 RESID 60 (A): CB 17.625 17.625 18.420 -0.795 RESID 60 (A): H 7.944 7.944 8.116 -0.172 RESID 61 (R): N 116.621 116.621 118.764 -2.143 RESID 61 (R): HA 4.229 4.229 4.005 0.224 RESID 61 (R): C 180.214 180.214 179.160 1.054 RESID 61 (R): CA 59.519 59.519 59.475 0.044 RESID 61 (R): CB 31.216 31.216 30.125 1.091 RESID 61 (R): H 7.739 7.739 7.817 -0.078 RESID 62 (I): N 117.642 117.642 118.737 -1.095 RESID 62 (I): HA 3.742 3.742 3.960 -0.218 RESID 62 (I): C 178.214 178.214 178.025 0.189 RESID 62 (I): CA 63.705 63.705 64.450 -0.745 RESID 62 (I): CB 36.221 36.221 37.698 -1.477 RESID 62 (I): H 7.315 7.315 7.404 -0.089 RESID 63 (G): N 107.326 107.326 109.057 -1.731 RESID 63 (G): C 176.152 176.152 175.918 0.234 RESID 63 (G): CA 47.975 47.975 47.650 0.325 RESID 63 (G): H 7.862 7.862 8.557 -0.695 RESID 64 (D): N 121.729 121.729 122.387 -0.658 RESID 64 (D): HA 4.447 4.447 4.556 -0.109 RESID 64 (D): C 178.338 178.338 177.988 0.350 RESID 64 (D): CA 57.516 57.516 58.021 -0.505 RESID 64 (D): CB 40.135 40.135 40.907 -0.772 RESID 64 (D): H 8.899 8.899 8.553 0.346 RESID 65 (F): N 122.347 122.347 122.298 0.049 RESID 65 (F): HA 4.259 4.259 4.055 0.204 RESID 65 (F): C 176.989 176.989 177.044 -0.055 RESID 65 (F): CA 61.357 61.357 61.790 -0.433 RESID 65 (F): CB 39.589 39.589 39.088 0.501 RESID 65 (F): H 7.662 7.662 7.786 -0.124 RESID 66 (Y): N 117.664 117.664 117.683 -0.019 RESID 66 (Y): HA 3.752 3.752 4.120 -0.368 RESID 66 (Y): C 179.253 179.253 178.366 0.887 RESID 66 (Y): CA 63.822 63.822 62.681 1.141 RESID 66 (Y): CB 38.532 38.532 38.174 0.358 RESID 66 (Y): H 8.105 8.105 8.544 -0.439 RESID 67 (Q): N 117.372 117.372 117.567 -0.195 RESID 67 (Q): HA 3.752 3.752 4.077 -0.325 RESID 67 (Q): C 180.322 180.322 178.963 1.359 RESID 67 (Q): CA 59.714 59.714 58.941 0.773 RESID 67 (Q): CB 27.759 27.759 28.428 -0.669 RESID 67 (Q): H 8.263 8.263 7.917 0.346 RESID 68 (E): N 122.805 122.805 120.164 2.641 RESID 68 (E): HA 4.130 4.130 4.108 0.022 RESID 68 (E): C 178.400 178.400 177.462 0.938 RESID 68 (E): CA 56.062 56.062 58.587 -2.525 RESID 68 (E): CB 41.955 41.955 29.526 12.429 RESID 68 (E): H 8.525 8.525 8.101 0.424 RESID 69 (K): N 116.254 116.254 116.612 -0.358 RESID 69 (K): HA 4.223 4.223 4.206 0.017 RESID 69 (K): C 176.090 176.090 176.279 -0.189 RESID 69 (K): CA 54.692 54.692 55.605 -0.913 RESID 69 (K): CB 31.685 31.685 32.189 -0.504 RESID 69 (K): H 7.413 7.413 7.354 0.059 RESID 70 (G): N 105.876 105.876 106.162 -0.286 RESID 70 (G): C 174.602 174.602 174.844 -0.242 RESID 70 (G): CA 45.197 45.197 44.882 0.315 RESID 70 (G): H 7.770 7.770 7.745 0.025 RESID 71 (Y): N 124.341 124.341 122.202 2.139 RESID 71 (Y): HA 4.795 4.795 4.591 0.204 RESID 71 (Y): C 177.082 177.082 176.322 0.760 RESID 71 (Y): CA 57.431 57.431 57.693 -0.262 RESID 71 (Y): CB 36.524 36.524 36.338 0.186 RESID 71 (Y): H 8.387 8.387 8.128 0.259 RESID 72 (V): N 113.636 113.636 123.946 -10.310 RESID 72 (V): HA 4.010 4.010 3.878 0.132 RESID 72 (V): C 176.989 176.989 177.262 -0.273 RESID 72 (V): CA 64.251 64.251 65.413 -1.163 RESID 72 (V): CB 31.440 31.440 31.786 -0.346 RESID 72 (V): H 7.239 7.239 8.282 -1.043 RESID 73 (L): N 120.170 120.170 118.861 1.309 RESID 73 (L): HA 4.487 4.487 4.376 0.111 RESID 73 (L): C 176.927 176.927 176.345 0.582 RESID 73 (L): CA 54.474 54.474 54.631 -0.157 RESID 73 (L): CB 41.819 41.819 42.041 -0.222 RESID 73 (L): H 8.765 8.765 7.921 0.844 RESID 74 (A): N 122.084 122.084 121.866 0.218 RESID 74 (A): HA 4.537 4.537 4.939 -0.402 RESID 74 (A): C 177.516 177.516 176.451 1.065 RESID 74 (A): CA 52.329 52.329 51.483 0.845 RESID 74 (A): CB 21.065 21.065 20.250 0.815 RESID 74 (A): H 7.322 7.322 7.362 -0.040 RESID 75 (R): N 118.061 118.061 121.877 -3.816 RESID 75 (R): HA 4.606 4.606 4.662 -0.056 RESID 75 (R): C 173.036 173.036 174.132 -1.096 RESID 75 (R): CA 54.604 54.604 55.002 -0.398 RESID 75 (R): CB 34.037 34.037 34.312 -0.275 RESID 75 (R): H 8.521 8.521 8.835 -0.314 RESID 76 (A): N 122.847 122.847 128.337 -5.490 RESID 76 (A): HA 5.533 5.533 5.052 0.481 RESID 76 (A): C 176.028 176.028 175.939 0.089 RESID 76 (A): CA 50.219 50.219 50.641 -0.422 RESID 76 (A): CB 22.464 22.464 20.647 1.817 RESID 76 (A): H 8.553 8.553 8.680 -0.126 RESID 77 (F): N 117.410 117.410 118.972 -1.562 RESID 77 (F): HA 4.922 4.922 5.075 -0.153 RESID 77 (F): C 172.091 172.091 173.303 -1.212 RESID 77 (F): CA 55.697 55.697 55.843 -0.146 RESID 77 (F): CB 41.637 41.637 42.036 -0.399 RESID 77 (F): H 9.079 9.079 8.760 0.319 RESID 78 (L): N 123.541 123.541 124.569 -1.028 RESID 78 (L): HA 5.023 5.023 4.790 0.233 RESID 78 (L): C 174.494 174.494 175.587 -1.093 RESID 78 (L): CA 51.328 51.328 51.000 0.328 RESID 78 (L): CB 42.774 42.774 44.131 -1.357 RESID 78 (L): H 9.031 9.031 8.826 0.205 RESID 79 (P): HA 4.661 4.661 4.590 0.071 RESID 79 (P): C 176.239 176.239 176.062 0.177 RESID 79 (P): CA 62.067 62.067 62.763 -0.696 RESID 79 (P): CB 32.672 32.672 30.950 1.722 RESID 80 (A): N 124.122 124.122 128.904 -4.782 RESID 80 (A): HA 4.379 4.379 4.511 -0.132 RESID 80 (A): C 177.807 177.807 177.510 0.297 RESID 80 (A): CA 53.291 53.291 51.555 1.736 RESID 80 (A): CB 17.692 17.692 17.966 -0.274 RESID 80 (A): H 8.488 8.488 8.402 0.086 RESID 81 (Q): N 118.018 118.018 119.613 -1.595 RESID 81 (Q): HA 5.234 5.234 4.262 0.972 RESID 81 (Q): C 173.284 173.284 176.982 -3.698 RESID 81 (Q): CA 55.332 55.332 57.158 -1.826 RESID 81 (Q): CB 31.580 31.580 29.713 1.867 RESID 81 (Q): H 8.157 8.157 8.304 -0.147 RESID 83 (I): HA 4.121 4.121 3.802 0.319 RESID 83 (I): C 175.873 175.873 175.008 0.865 RESID 83 (I): CA 62.249 62.249 61.699 0.550 RESID 83 (I): CB 37.495 37.495 37.074 0.421 RESID 84 (Q): N 126.522 126.522 127.161 -0.639 RESID 84 (Q): HA 4.111 4.111 4.269 -0.158 RESID 84 (Q): C 176.028 176.028 175.176 0.852 RESID 84 (Q): CA 61.521 61.521 55.584 5.937 RESID 84 (Q): CB 37.464 37.464 29.416 8.048 RESID 84 (Q): H 8.679 8.679 8.311 0.368 RESID 85 (D): HA 4.488 4.488 4.497 -0.009 RESID 85 (D): C 176.709 176.709 176.170 0.539 RESID 85 (D): CA 54.513 54.513 53.901 0.612 RESID 85 (D): CB 40.643 40.643 40.879 -0.236 RESID 86 (G): N 104.397 104.397 112.181 -7.784 RESID 86 (G): C 174.308 174.308 173.833 0.475 RESID 86 (G): CA 46.323 46.323 45.238 1.085 RESID 86 (G): H 8.310 8.310 8.410 -0.100 RESID 87 (T): N 119.045 119.045 119.120 -0.075 RESID 87 (T): HA 4.670 4.670 5.282 -0.612 RESID 87 (T): C 172.943 172.943 173.896 -0.953 RESID 87 (T): CA 61.905 61.905 61.752 0.153 RESID 87 (T): CB 68.779 68.779 71.436 -2.657 RESID 87 (T): H 7.877 7.877 7.317 0.560 RESID 88 (V): N 127.859 127.859 121.656 6.203 RESID 88 (V): HA 4.110 4.110 4.418 -0.308 RESID 88 (V): C 174.463 174.463 174.160 0.303 RESID 88 (V): CA 61.157 61.157 60.028 1.129 RESID 88 (V): CB 33.237 33.237 33.636 -0.399 RESID 88 (V): H 8.241 8.241 8.199 0.042 RESID 89 (R): N 129.825 129.825 126.769 3.056 RESID 89 (R): HA 5.234 5.234 5.269 -0.035 RESID 89 (R): C 175.470 175.470 175.798 -0.328 RESID 89 (R): CA 55.357 55.357 54.680 0.677 RESID 89 (R): CB 31.594 31.594 32.488 -0.894 RESID 89 (R): H 9.541 9.541 8.428 1.113 RESID 90 (I): N 123.428 123.428 127.041 -3.613 RESID 90 (I): HA 4.299 4.299 4.218 0.081 RESID 90 (I): C 174.106 174.106 174.250 -0.144 RESID 90 (I): CA 60.444 60.444 60.440 0.004 RESID 90 (I): CB 41.390 41.390 40.895 0.495 RESID 90 (I): H 8.641 8.641 9.143 -0.502 RESID 91 (E): N 126.760 126.760 126.759 0.001 RESID 91 (E): HA 4.903 4.903 4.635 0.268 RESID 91 (E): C 174.246 174.246 175.475 -1.229 RESID 91 (E): CA 54.422 54.422 55.165 -0.743 RESID 91 (E): CB 32.035 32.035 30.690 1.345 RESID 91 (E): H 8.388 8.388 8.656 -0.268 RESID 92 (V): N 122.222 122.222 125.773 -3.551 RESID 92 (V): HA 4.385 4.385 3.992 0.393 RESID 92 (V): C 174.835 174.835 174.878 -0.043 RESID 92 (V): CA 61.066 61.066 61.886 -0.820 RESID 92 (V): CB 33.946 33.946 31.838 2.108 RESID 92 (V): H 8.790 8.790 9.008 -0.218 RESID 93 (L): N 128.617 128.617 130.545 -1.928 RESID 93 (L): HA 4.812 4.812 4.683 0.129 RESID 93 (L): C 176.540 176.540 176.432 0.108 RESID 93 (L): CA 53.148 53.148 53.835 -0.687 RESID 93 (L): CB 43.229 43.229 42.261 0.968 RESID 93 (L): H 8.980 8.980 8.511 0.469 RESID 94 (E): N 123.476 123.476 125.517 -2.041 RESID 94 (E): HA 3.821 3.821 4.175 -0.354 RESID 94 (E): C 175.408 175.408 175.876 -0.468 RESID 94 (E): CA 57.797 57.797 57.041 0.756 RESID 94 (E): CB 29.676 29.676 30.180 -0.504 RESID 94 (E): H 8.930 8.930 8.303 0.627 N HA C CA CB H RESID 9 (V): 0.005 0.411 1.226 -0.545 0.772 -0.028 RESID 10 (D): ----- -0.365 ----- 1.723 -1.903 ----- RESID 11 (D): ----- 0.032 0.011 1.575 0.674 ----- RESID 12 (D): 1.926 0.408 1.327 -1.047 1.821 0.031 RESID 13 (D): 4.669 0.443 1.678 -0.299 1.471 0.015 RESID 14 (K): 3.481 0.488 2.483 -0.642 1.488 -1.073 RESID 15 (M): -3.929 0.003 1.580 0.783 -1.406 0.631 RESID 16 (G): -1.850 ----- 0.312 0.639 ----- -0.436 RESID 17 (G): 2.535 ----- -0.410 0.485 ----- 0.323 RESID 18 (P): ----- 0.305 0.004 -0.300 3.011 ----- RESID 19 (T): -1.450 -0.004 -0.546 -0.492 0.627 0.042 RESID 20 (V): -5.150 0.054 -0.914 -1.449 0.914 -0.411 RESID 21 (L): -2.624 -0.158 -0.389 -0.445 -1.367 -0.454 RESID 22 (V): 1.020 -0.303 -0.262 0.986 1.103 -0.133 RESID 23 (K): -2.178 -0.046 0.301 -0.381 0.366 0.618 RESID 24 (R): -1.727 -0.161 -1.355 -0.803 -0.399 0.049 RESID 25 (F): -1.013 -0.036 -1.002 -0.101 0.722 -0.072 RESID 26 (Q): -0.251 -0.192 0.013 -0.012 -0.942 -0.348 RESID 27 (L): 1.475 -0.182 1.219 0.492 -0.952 -0.682 RESID 28 (S): -1.056 0.142 -0.730 0.109 0.691 -0.643 RESID 29 (G): -1.147 ----- 0.306 -0.274 ----- -0.123 RESID 30 (N): -3.464 -0.207 -0.318 1.152 -0.154 1.399 RESID 31 (R): 0.560 -0.111 0.503 0.405 1.654 -0.112 RESID 32 (Q): 4.121 -0.131 -0.890 -0.011 -0.221 1.353 RESID 33 (F): -7.055 0.216 -0.239 -1.142 1.312 -0.868 RESID 34 (D): -0.249 -0.087 -1.260 -0.557 -0.535 -0.020 RESID 35 (D): -2.680 -0.180 -0.315 -1.551 -1.051 -0.288 RESID 36 (R): -2.453 -0.018 0.851 0.417 -0.815 -0.097 RESID 37 (R): 0.070 -0.067 -0.776 -0.650 0.522 -0.024 RESID 38 (L): -3.417 -0.146 -0.389 0.190 0.852 -0.390 RESID 39 (L): -3.789 -0.041 2.143 0.063 0.401 0.485 RESID 40 (A): 0.173 0.062 0.266 -0.032 -0.397 -0.345 RESID 41 (L): -3.295 0.163 0.607 -1.275 0.034 -0.153 RESID 42 (L): 1.069 -0.113 0.282 1.427 3.608 -0.372 RESID 43 (H): -2.534 0.072 -0.915 0.444 1.820 -0.587 RESID 44 (D): -0.429 -0.047 0.634 0.114 -1.315 1.356 RESID 45 (L): -0.929 -0.471 -1.866 1.548 1.185 -0.130 RESID 46 (P): ----- -0.354 -0.580 2.170 -3.671 ----- RESID 47 (G): 4.028 ----- -0.274 -0.511 ----- 0.653 RESID 48 (Q): -0.972 -0.020 0.461 1.361 -1.338 0.279 RESID 49 (E): -1.126 0.207 0.020 -0.355 0.334 -0.349 RESID 50 (L): -0.424 0.328 -0.654 0.639 3.911 0.505 RESID 51 (N): -2.469 -0.076 -0.824 -1.441 -0.662 -0.151 RESID 52 (L): -0.492 -0.003 0.077 0.239 1.088 0.353 RESID 53 (S): 0.981 0.339 1.349 0.533 -0.508 -0.115 RESID 54 (Q): 1.508 0.254 0.919 0.128 1.330 0.700 RESID 55 (L): 2.548 0.239 -0.107 0.039 0.053 0.284 RESID 56 (H): 4.399 -0.133 2.606 2.592 1.827 0.524 RESID 57 (A): 0.697 0.331 0.782 0.069 0.039 0.315 RESID 58 (A): 1.493 -0.090 -0.406 0.255 -0.777 0.322 RESID 59 (A): -2.969 -0.261 -0.123 0.449 -0.818 -0.199 RESID 60 (A): -2.515 0.237 -0.231 -0.366 -0.795 -0.172 RESID 61 (R): -2.143 0.224 1.054 0.044 1.091 -0.078 RESID 62 (I): -1.095 -0.218 0.189 -0.745 -1.477 -0.089 RESID 63 (G): -1.731 ----- 0.234 0.325 ----- -0.695 RESID 64 (D): -0.658 -0.109 0.350 -0.505 -0.772 0.346 RESID 65 (F): 0.049 0.204 -0.055 -0.433 0.501 -0.124 RESID 66 (Y): -0.019 -0.368 0.887 1.141 0.358 -0.439 RESID 67 (Q): -0.195 -0.325 1.359 0.773 -0.669 0.346 RESID 68 (E): 2.641 0.022 0.938 -2.525 12.429 0.424 RESID 69 (K): -0.358 0.017 -0.189 -0.913 -0.504 0.059 RESID 70 (G): -0.286 ----- -0.242 0.315 ----- 0.025 RESID 71 (Y): 2.139 0.204 0.760 -0.262 0.186 0.259 RESID 72 (V): -10.310 0.132 -0.273 -1.163 -0.346 -1.043 RESID 73 (L): 1.309 0.111 0.582 -0.157 -0.222 0.844 RESID 74 (A): 0.218 -0.402 1.065 0.845 0.815 -0.040 RESID 75 (R): -3.816 -0.056 -1.096 -0.398 -0.275 -0.314 RESID 76 (A): -5.490 0.481 0.089 -0.422 1.817 -0.126 RESID 77 (F): -1.562 -0.153 -1.212 -0.146 -0.399 0.319 RESID 78 (L): -1.028 0.233 -1.093 0.328 -1.357 0.205 RESID 79 (P): ----- 0.071 0.177 -0.696 1.722 ----- RESID 80 (A): -4.782 -0.132 0.297 1.736 -0.274 0.086 RESID 81 (Q): -1.595 0.972 -3.698 -1.826 1.867 -0.147 RESID 83 (I): ----- 0.319 0.865 0.550 0.421 ----- RESID 84 (Q): -0.639 -0.158 0.852 5.937 8.048 0.368 RESID 85 (D): ----- -0.009 0.539 0.612 -0.236 ----- RESID 86 (G): -7.784 ----- 0.475 1.085 ----- -0.100 RESID 87 (T): -0.075 -0.612 -0.953 0.153 -2.657 0.560 RESID 88 (V): 6.203 -0.308 0.303 1.129 -0.399 0.042 RESID 89 (R): 3.056 -0.035 -0.328 0.677 -0.894 1.113 RESID 90 (I): -3.613 0.081 -0.144 0.004 0.495 -0.502 RESID 91 (E): 0.001 0.268 -1.229 -0.743 1.345 -0.268 RESID 92 (V): -3.551 0.393 -0.043 -0.820 2.108 -0.218 RESID 93 (L): -1.928 0.129 0.108 -0.687 0.968 0.469 RESID 94 (E): -2.041 -0.354 -0.468 0.756 -0.504 0.627 DATA CS_STAT_INFO N RMS: 2.926 ppm Count: 78 Average Difference: 0.846 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 93 Average Difference: -0.079 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 85 Average Difference: -0.089 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 86 Average Difference: -0.120 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 2.118 ppm Count: 79 Average Difference: -0.490 +/- 2.074 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 78 Average Difference: -0.043 +/- 0.499 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.894 -0.257 RESID 8 (H): C 174.897 174.897 174.452 0.445 RESID 8 (H): CA 56.534 56.534 55.018 1.516 RESID 8 (H): CB 31.030 31.030 30.015 1.015 RESID 9 (V): N 121.834 121.834 125.435 -3.601 RESID 9 (V): HA 4.111 4.111 3.968 0.143 RESID 9 (V): C 175.486 175.486 175.410 0.076 RESID 9 (V): CA 62.115 62.115 63.497 -1.382 RESID 9 (V): CB 33.036 33.036 31.413 1.623 RESID 9 (V): H 7.998 7.998 8.870 -0.872 RESID 10 (D): HA 4.583 4.583 4.760 -0.177 RESID 10 (D): CA 54.510 54.510 54.562 -0.053 RESID 10 (D): CB 41.545 41.545 40.772 0.773 RESID 11 (D): HA 4.583 4.583 4.742 -0.159 RESID 11 (D): C 176.012 176.012 175.439 0.573 RESID 11 (D): CA 54.692 54.692 55.278 -0.586 RESID 11 (D): CB 41.545 41.545 40.770 0.775 RESID 12 (D): N 120.751 120.751 121.274 -0.523 RESID 12 (D): HA 4.581 4.581 4.740 -0.159 RESID 12 (D): C 176.385 176.385 175.599 0.786 RESID 12 (D): CA 54.695 54.695 54.339 0.356 RESID 12 (D): CB 41.363 41.363 41.426 -0.063 RESID 12 (D): H 8.249 8.249 7.942 0.307 RESID 13 (D): N 120.536 120.536 123.126 -2.590 RESID 13 (D): HA 4.576 4.576 4.510 0.066 RESID 13 (D): C 176.818 176.818 175.524 1.294 RESID 13 (D): CA 54.877 54.877 53.879 0.998 RESID 13 (D): CB 41.318 41.318 41.940 -0.622 RESID 13 (D): H 8.291 8.291 8.395 -0.104 RESID 14 (K): N 120.496 120.496 117.599 2.897 RESID 14 (K): HA 4.303 4.303 4.625 -0.322 RESID 14 (K): C 177.190 177.190 174.718 2.472 RESID 14 (K): CA 56.788 56.788 55.547 1.242 RESID 14 (K): CB 32.399 32.399 35.137 -2.738 RESID 14 (K): H 8.181 8.181 8.387 -0.206 RESID 15 (M): N 119.518 119.518 120.413 -0.895 RESID 15 (M): HA 4.546 4.546 4.589 -0.043 RESID 15 (M): C 176.881 176.881 177.698 -0.817 RESID 15 (M): CA 55.696 55.696 56.119 -0.423 RESID 15 (M): CB 32.490 32.490 33.471 -0.981 RESID 15 (M): H 8.276 8.276 8.798 -0.522 RESID 16 (G): N 109.506 109.506 110.170 -0.664 RESID 16 (G): C 174.432 174.432 174.828 -0.396 RESID 16 (G): CA 45.498 45.498 45.269 0.229 RESID 16 (G): H 8.373 8.373 8.399 -0.026 RESID 17 (G): N 108.711 108.711 107.552 1.159 RESID 17 (G): C 171.409 171.409 171.617 -0.208 RESID 17 (G): CA 44.685 44.685 44.285 0.400 RESID 17 (G): H 8.116 8.116 7.691 0.425 RESID 18 (P): HA 4.744 4.744 4.402 0.342 RESID 18 (P): C 176.462 176.462 176.681 -0.219 RESID 18 (P): CA 62.795 62.795 62.993 -0.198 RESID 18 (P): CB 35.220 35.220 32.173 3.047 RESID 19 (T): N 111.524 111.524 112.902 -1.378 RESID 19 (T): HA 4.744 4.744 4.321 0.423 RESID 19 (T): C 173.827 173.827 174.074 -0.247 RESID 19 (T): CA 59.988 59.988 61.025 -1.037 RESID 19 (T): CB 71.622 71.622 69.999 1.623 RESID 19 (T): H 8.229 8.229 8.208 0.021 RESID 20 (V): N 119.259 119.259 122.923 -3.664 RESID 20 (V): HA 4.378 4.378 4.200 0.178 RESID 20 (V): C 173.718 173.718 174.472 -0.754 RESID 20 (V): CA 59.714 59.714 61.246 -1.532 RESID 20 (V): CB 35.482 35.482 34.144 1.338 RESID 20 (V): H 8.740 8.740 8.982 -0.242 RESID 21 (L): N 127.557 127.557 130.529 -2.972 RESID 21 (L): HA 4.427 4.427 4.576 -0.149 RESID 21 (L): C 175.362 175.362 175.954 -0.592 RESID 21 (L): CA 54.604 54.604 54.998 -0.395 RESID 21 (L): CB 40.720 40.720 41.870 -1.151 RESID 21 (L): H 8.229 8.229 8.646 -0.417 RESID 22 (V): N 128.501 128.501 127.701 0.800 RESID 22 (V): HA 3.648 3.648 3.830 -0.182 RESID 22 (V): C 175.346 175.346 175.670 -0.324 RESID 22 (V): CA 63.146 63.146 62.940 0.207 RESID 22 (V): CB 32.151 32.151 31.038 1.113 RESID 22 (V): H 8.132 8.132 8.385 -0.253 RESID 23 (K): N 127.302 127.302 127.992 -0.690 RESID 23 (K): HA 4.420 4.420 4.492 -0.072 RESID 23 (K): C 176.385 176.385 176.560 -0.175 RESID 23 (K): CA 56.975 56.975 57.297 -0.322 RESID 23 (K): CB 34.150 34.150 34.412 -0.262 RESID 23 (K): H 9.694 9.694 9.014 0.680 RESID 24 (R): N 114.443 114.443 116.931 -2.488 RESID 24 (R): HA 4.468 4.468 4.667 -0.199 RESID 24 (R): C 172.401 172.401 173.840 -1.439 RESID 24 (R): CA 54.596 54.596 55.400 -0.804 RESID 24 (R): CB 32.125 32.125 32.962 -0.837 RESID 24 (R): H 7.735 7.735 8.032 -0.297 RESID 25 (F): N 117.669 117.669 118.619 -0.950 RESID 25 (F): HA 5.561 5.561 5.295 0.266 RESID 25 (F): C 174.618 174.618 175.442 -0.824 RESID 25 (F): CA 56.333 56.333 56.890 -0.557 RESID 25 (F): CB 42.319 42.319 41.340 0.979 RESID 25 (F): H 8.550 8.550 8.584 -0.034 RESID 26 (Q): N 121.215 121.215 122.557 -1.342 RESID 26 (Q): HA 4.576 4.576 4.803 -0.227 RESID 26 (Q): C 173.904 173.904 174.026 -0.122 RESID 26 (Q): CA 54.695 54.695 54.156 0.539 RESID 26 (Q): CB 32.077 32.077 31.813 0.264 RESID 26 (Q): H 8.926 8.926 9.262 -0.336 RESID 27 (L): N 126.971 126.971 128.293 -1.322 RESID 27 (L): HA 5.285 5.285 5.461 -0.176 RESID 27 (L): C 177.098 177.098 176.919 0.179 RESID 27 (L): CA 53.512 53.512 53.397 0.115 RESID 27 (L): CB 44.048 44.048 43.055 0.993 RESID 27 (L): H 8.906 8.906 8.416 0.490 RESID 28 (S): N 114.562 114.562 117.253 -2.691 RESID 28 (S): HA 4.866 4.866 4.801 0.065 RESID 28 (S): C 173.811 173.811 174.349 -0.538 RESID 28 (S): CA 57.249 57.249 56.965 0.284 RESID 28 (S): CB 65.161 65.161 65.619 -0.458 RESID 28 (S): H 8.114 8.114 8.840 -0.726 RESID 29 (G): N 112.273 112.273 111.868 0.405 RESID 29 (G): C 173.548 173.548 173.293 0.255 RESID 29 (G): CA 45.235 45.235 45.392 -0.156 RESID 29 (G): H 8.714 8.714 8.784 -0.070 RESID 30 (N): N 114.106 114.106 118.410 -4.304 RESID 30 (N): HA 4.536 4.536 4.657 -0.121 RESID 30 (N): C 174.804 174.804 174.826 -0.022 RESID 30 (N): CA 53.876 53.876 52.812 1.064 RESID 30 (N): CB 37.495 37.495 37.643 -0.148 RESID 30 (N): H 9.436 9.436 8.091 1.345 RESID 31 (R): N 124.382 124.382 123.673 0.709 RESID 31 (R): HA 4.408 4.408 4.470 -0.062 RESID 31 (R): C 177.656 177.656 177.280 0.376 RESID 31 (R): CA 57.066 57.066 56.761 0.305 RESID 31 (R): CB 32.689 32.689 30.659 2.030 RESID 31 (R): H 9.427 9.427 9.634 -0.207 RESID 32 (Q): N 122.307 122.307 119.949 2.358 RESID 32 (Q): HA 3.804 3.804 3.931 -0.127 RESID 32 (Q): C 175.005 175.005 175.691 -0.686 RESID 32 (Q): CA 57.243 57.243 57.680 -0.437 RESID 32 (Q): CB 28.850 28.850 28.959 -0.109 RESID 32 (Q): H 10.333 10.333 9.017 1.316 RESID 33 (F): N 110.633 110.633 118.079 -7.446 RESID 33 (F): HA 4.815 4.815 4.657 0.158 RESID 33 (F): C 174.215 174.215 174.815 -0.600 RESID 33 (F): CA 55.514 55.514 56.566 -1.052 RESID 33 (F): CB 43.006 43.006 41.470 1.536 RESID 33 (F): H 6.698 6.698 7.607 -0.909 RESID 34 (D): N 120.588 120.588 121.354 -0.766 RESID 34 (D): HA 4.547 4.547 4.613 -0.066 RESID 34 (D): C 175.253 175.253 176.505 -1.252 RESID 34 (D): CA 52.684 52.684 52.967 -0.283 RESID 34 (D): CB 42.276 42.276 42.786 -0.510 RESID 34 (D): H 8.477 8.477 8.514 -0.037 RESID 35 (D): N 118.353 118.353 120.172 -1.819 RESID 35 (D): HA 4.022 4.022 4.292 -0.270 RESID 35 (D): C 177.826 177.826 178.395 -0.569 RESID 35 (D): CA 57.607 57.607 58.189 -0.582 RESID 35 (D): CB 39.771 39.771 40.699 -0.928 RESID 35 (D): H 8.507 8.507 8.776 -0.269 RESID 36 (R): N 117.028 117.028 118.186 -1.158 RESID 36 (R): HA 3.873 3.873 4.077 -0.204 RESID 36 (R): C 179.206 179.206 178.598 0.608 RESID 36 (R): CA 59.610 59.610 58.668 0.942 RESID 36 (R): CB 29.422 29.422 30.143 -0.721 RESID 36 (R): H 8.111 8.111 8.047 0.064 RESID 37 (R): N 119.265 119.265 119.486 -0.221 RESID 37 (R): HA 4.020 4.020 4.162 -0.142 RESID 37 (R): C 177.950 177.950 177.506 0.444 RESID 37 (R): CA 57.698 57.698 57.981 -0.283 RESID 37 (R): CB 30.124 30.124 29.831 0.293 RESID 37 (R): H 7.826 7.826 7.643 0.183 RESID 38 (L): N 115.462 115.462 118.131 -2.669 RESID 38 (L): HA 3.819 3.819 4.020 -0.201 RESID 38 (L): C 179.067 179.067 179.131 -0.064 RESID 38 (L): CA 56.333 56.333 56.204 0.129 RESID 38 (L): CB 42.046 42.046 42.004 0.042 RESID 38 (L): H 7.365 7.365 7.603 -0.238 RESID 39 (L): N 117.922 117.922 118.509 -0.587 RESID 39 (L): HA 3.823 3.823 4.024 -0.201 RESID 39 (L): C 181.051 181.051 178.517 2.534 RESID 39 (L): CA 57.607 57.607 57.641 -0.034 RESID 39 (L): CB 41.089 41.089 39.981 1.108 RESID 39 (L): H 9.081 9.081 8.611 0.470 RESID 40 (A): N 121.136 121.136 121.569 -0.433 RESID 40 (A): HA 4.077 4.077 4.056 0.021 RESID 40 (A): C 180.059 180.059 179.411 0.648 RESID 40 (A): CA 54.514 54.514 54.146 0.368 RESID 40 (A): CB 17.716 17.716 18.058 -0.342 RESID 40 (A): H 7.266 7.266 7.930 -0.664 RESID 41 (L): N 115.253 115.253 118.281 -3.028 RESID 41 (L): HA 4.128 4.128 4.037 0.091 RESID 41 (L): C 177.966 177.966 177.018 0.948 RESID 41 (L): CA 55.971 55.971 57.127 -1.157 RESID 41 (L): CB 42.093 42.093 42.117 -0.024 RESID 41 (L): H 7.215 7.215 7.681 -0.466 RESID 42 (L): N 116.365 116.365 115.603 0.762 RESID 42 (L): HA 4.298 4.298 4.490 -0.192 RESID 42 (L): C 177.842 177.842 177.640 0.202 RESID 42 (L): CA 53.232 53.232 51.791 1.442 RESID 42 (L): CB 41.955 41.955 38.670 3.285 RESID 42 (L): H 7.392 7.392 7.567 -0.175 RESID 43 (H): N 117.222 117.222 119.549 -2.327 RESID 43 (H): HA 4.279 4.279 4.243 0.036 RESID 43 (H): C 174.494 174.494 175.348 -0.854 RESID 43 (H): CA 59.428 59.428 58.753 0.675 RESID 43 (H): CB 31.216 31.216 29.538 1.678 RESID 43 (H): H 7.012 7.012 7.570 -0.558 RESID 44 (D): N 116.296 116.296 116.902 -0.606 RESID 44 (D): HA 4.338 4.338 4.313 0.025 RESID 44 (D): C 176.385 176.385 175.488 0.897 RESID 44 (D): CA 53.785 53.785 53.515 0.270 RESID 44 (D): CB 38.989 38.989 40.106 -1.117 RESID 44 (D): H 9.235 9.235 7.802 1.433 RESID 45 (L): N 119.937 119.937 122.311 -2.374 RESID 45 (L): HA 4.212 4.212 4.667 -0.455 RESID 45 (L): C 173.563 173.563 174.997 -1.434 RESID 45 (L): CA 57.881 57.881 55.672 2.209 RESID 45 (L): CB 41.955 41.955 41.225 0.730 RESID 45 (L): H 7.866 7.866 7.978 -0.112 RESID 46 (P): HA 3.992 3.992 4.423 -0.431 RESID 46 (P): C 177.160 177.160 177.572 -0.412 RESID 46 (P): CA 65.036 65.036 62.737 2.299 RESID 46 (P): CB 29.032 29.032 32.980 -3.948 RESID 47 (G): N 111.431 111.431 107.679 3.752 RESID 47 (G): C 173.827 173.827 173.715 0.112 RESID 47 (G): CA 44.685 44.685 45.287 -0.602 RESID 47 (G): H 9.411 9.411 8.926 0.485 RESID 48 (Q): N 117.897 117.897 118.332 -0.435 RESID 48 (Q): HA 4.507 4.507 4.911 -0.404 RESID 48 (Q): C 174.525 174.525 174.184 0.341 RESID 48 (Q): CA 54.695 54.695 53.637 1.058 RESID 48 (Q): CB 31.034 31.034 33.332 -2.298 RESID 48 (Q): H 7.871 7.871 7.683 0.188 RESID 49 (E): N 120.443 120.443 121.510 -1.067 RESID 49 (E): HA 4.815 4.815 4.499 0.316 RESID 49 (E): C 175.672 175.672 175.566 0.106 RESID 49 (E): CA 55.423 55.423 55.959 -0.536 RESID 49 (E): CB 30.224 30.224 29.904 0.320 RESID 49 (E): H 8.369 8.369 8.306 0.063 RESID 50 (L): N 125.608 125.608 125.520 0.088 RESID 50 (L): HA 5.010 5.010 4.798 0.212 RESID 50 (L): C 176.338 176.338 177.073 -0.735 RESID 50 (L): CA 53.232 53.232 52.883 0.349 RESID 50 (L): CB 45.413 45.413 42.038 3.375 RESID 50 (L): H 8.663 8.663 8.188 0.475 RESID 51 (N): N 118.769 118.769 121.473 -2.704 RESID 51 (N): HA 5.183 5.183 4.812 0.371 RESID 51 (N): C 176.013 176.013 176.734 -0.721 RESID 51 (N): CA 50.600 50.600 52.115 -1.515 RESID 51 (N): CB 39.407 39.407 40.407 -1.000 RESID 51 (N): H 8.897 8.897 8.634 0.263 RESID 52 (L): N 118.818 118.818 123.334 -4.516 RESID 52 (L): HA 4.041 4.041 4.105 -0.064 RESID 52 (L): C 179.036 179.036 178.753 0.283 RESID 52 (L): CA 58.609 58.609 58.612 -0.003 RESID 52 (L): CB 41.773 41.773 40.948 0.825 RESID 52 (L): H 8.585 8.585 9.037 -0.452 RESID 53 (S): N 115.007 115.007 113.754 1.253 RESID 53 (S): HA 4.358 4.358 4.123 0.235 RESID 53 (S): C 178.307 178.307 177.201 1.106 RESID 53 (S): CA 62.270 62.270 62.150 0.120 RESID 53 (S): CB 62.340 62.340 62.579 -0.239 RESID 53 (S): H 8.385 8.385 8.381 0.004 RESID 54 (Q): N 122.316 122.316 121.117 1.199 RESID 54 (Q): HA 4.219 4.219 4.144 0.075 RESID 54 (Q): C 179.361 179.361 178.743 0.618 RESID 54 (Q): CA 58.618 58.618 58.552 0.066 RESID 54 (Q): CB 29.942 29.942 28.724 1.218 RESID 54 (Q): H 8.478 8.478 7.788 0.690 RESID 55 (L): N 122.348 122.348 121.200 1.148 RESID 55 (L): HA 4.209 4.209 3.969 0.240 RESID 55 (L): C 178.989 178.989 179.248 -0.259 RESID 55 (L): CA 57.972 57.972 58.629 -0.657 RESID 55 (L): CB 41.910 41.910 41.378 0.532 RESID 55 (L): H 8.354 8.354 8.341 0.013 RESID 56 (H): N 119.481 119.481 116.755 2.726 RESID 56 (H): HA 4.358 4.358 4.324 0.034 RESID 56 (H): C 179.671 179.671 177.595 2.076 RESID 56 (H): CA 60.757 60.757 59.815 0.942 RESID 56 (H): CB 30.670 30.670 29.907 0.763 RESID 56 (H): H 8.592 8.592 8.621 -0.029 RESID 57 (A): N 122.582 122.582 121.320 1.262 RESID 57 (A): HA 4.289 4.289 4.148 0.141 RESID 57 (A): C 179.919 179.919 179.173 0.746 RESID 57 (A): CA 54.877 54.877 54.685 0.192 RESID 57 (A): CB 17.716 17.716 18.079 -0.363 RESID 57 (A): H 8.091 8.091 8.182 -0.091 RESID 58 (A): N 122.641 122.641 121.298 1.343 RESID 58 (A): HA 3.812 3.812 3.969 -0.157 RESID 58 (A): C 178.570 178.570 179.003 -0.433 RESID 58 (A): CA 55.149 55.149 54.850 0.299 RESID 58 (A): CB 17.677 17.677 18.522 -0.845 RESID 58 (A): H 7.835 7.835 7.886 -0.051 RESID 59 (A): N 117.349 117.349 120.019 -2.670 RESID 59 (A): HA 3.802 3.802 4.084 -0.282 RESID 59 (A): C 179.360 179.360 179.328 0.032 RESID 59 (A): CA 55.149 55.149 54.633 0.516 RESID 59 (A): CB 17.509 17.509 18.293 -0.784 RESID 59 (A): H 7.390 7.390 7.585 -0.195 RESID 60 (A): N 119.393 119.393 121.631 -2.238 RESID 60 (A): HA 4.279 4.279 4.071 0.208 RESID 60 (A): C 179.315 179.315 179.508 -0.193 RESID 60 (A): CA 54.644 54.644 54.802 -0.158 RESID 60 (A): CB 17.625 17.625 18.397 -0.772 RESID 60 (A): H 7.944 7.944 7.622 0.322 RESID 61 (R): N 116.621 116.621 118.879 -2.258 RESID 61 (R): HA 4.229 4.229 4.018 0.211 RESID 61 (R): C 180.214 180.214 179.072 1.142 RESID 61 (R): CA 59.519 59.519 59.507 0.012 RESID 61 (R): CB 31.216 31.216 30.131 1.085 RESID 61 (R): H 7.739 7.739 7.636 0.103 RESID 62 (I): N 117.642 117.642 118.568 -0.926 RESID 62 (I): HA 3.742 3.742 3.939 -0.197 RESID 62 (I): C 178.214 178.214 178.004 0.210 RESID 62 (I): CA 63.705 63.705 64.299 -0.594 RESID 62 (I): CB 36.221 36.221 37.666 -1.445 RESID 62 (I): H 7.315 7.315 7.307 0.008 RESID 63 (G): N 107.326 107.326 109.286 -1.960 RESID 63 (G): C 176.152 176.152 175.787 0.365 RESID 63 (G): CA 47.975 47.975 47.720 0.255 RESID 63 (G): H 7.862 7.862 8.431 -0.569 RESID 64 (D): N 121.729 121.729 123.197 -1.468 RESID 64 (D): HA 4.447 4.447 4.740 -0.293 RESID 64 (D): C 178.338 178.338 178.446 -0.108 RESID 64 (D): CA 57.516 57.516 57.844 -0.328 RESID 64 (D): CB 40.135 40.135 40.841 -0.706 RESID 64 (D): H 8.899 8.899 8.158 0.741 RESID 65 (F): N 122.347 122.347 121.901 0.446 RESID 65 (F): HA 4.259 4.259 4.045 0.214 RESID 65 (F): C 176.989 176.989 177.082 -0.093 RESID 65 (F): CA 61.357 61.357 61.864 -0.506 RESID 65 (F): CB 39.589 39.589 39.148 0.441 RESID 65 (F): H 7.662 7.662 7.709 -0.047 RESID 66 (Y): N 117.664 117.664 117.953 -0.289 RESID 66 (Y): HA 3.752 3.752 4.196 -0.444 RESID 66 (Y): C 179.253 179.253 178.418 0.835 RESID 66 (Y): CA 63.822 63.822 62.604 1.218 RESID 66 (Y): CB 38.532 38.532 38.319 0.213 RESID 66 (Y): H 8.105 8.105 8.366 -0.261 RESID 67 (Q): N 117.372 117.372 117.471 -0.099 RESID 67 (Q): HA 3.752 3.752 4.168 -0.416 RESID 67 (Q): C 180.322 180.322 178.944 1.378 RESID 67 (Q): CA 59.714 59.714 58.894 0.820 RESID 67 (Q): CB 27.759 27.759 28.402 -0.643 RESID 67 (Q): H 8.263 8.263 8.131 0.132 RESID 68 (E): N 122.805 122.805 120.001 2.804 RESID 68 (E): HA 4.130 4.130 4.061 0.069 RESID 68 (E): C 178.400 178.400 177.453 0.947 RESID 68 (E): CA 56.062 56.062 58.678 -2.616 RESID 68 (E): CB 41.955 41.955 29.523 12.432 RESID 68 (E): H 8.525 8.525 8.131 0.394 RESID 69 (K): N 116.254 116.254 115.851 0.403 RESID 69 (K): HA 4.223 4.223 4.108 0.115 RESID 69 (K): C 176.090 176.090 176.416 -0.326 RESID 69 (K): CA 54.692 54.692 55.676 -0.984 RESID 69 (K): CB 31.685 31.685 32.149 -0.464 RESID 69 (K): H 7.413 7.413 7.363 0.050 RESID 70 (G): N 105.876 105.876 105.627 0.249 RESID 70 (G): C 174.602 174.602 174.746 -0.144 RESID 70 (G): CA 45.197 45.197 44.678 0.519 RESID 70 (G): H 7.770 7.770 7.563 0.207 RESID 71 (Y): N 124.341 124.341 121.857 2.484 RESID 71 (Y): HA 4.795 4.795 4.755 0.040 RESID 71 (Y): C 177.082 177.082 176.091 0.991 RESID 71 (Y): CA 57.431 57.431 56.596 0.835 RESID 71 (Y): CB 36.524 36.524 36.282 0.242 RESID 71 (Y): H 8.387 8.387 8.068 0.319 RESID 72 (V): N 113.636 113.636 122.065 -8.429 RESID 72 (V): HA 4.010 4.010 3.857 0.153 RESID 72 (V): C 176.989 176.989 176.957 0.032 RESID 72 (V): CA 64.251 64.251 64.453 -0.202 RESID 72 (V): CB 31.440 31.440 31.506 -0.066 RESID 72 (V): H 7.239 7.239 7.672 -0.433 RESID 73 (L): N 120.170 120.170 118.043 2.127 RESID 73 (L): HA 4.487 4.487 4.367 0.120 RESID 73 (L): C 176.927 176.927 176.748 0.179 RESID 73 (L): CA 54.474 54.474 55.280 -0.806 RESID 73 (L): CB 41.819 41.819 42.214 -0.395 RESID 73 (L): H 8.765 8.765 7.842 0.923 RESID 74 (A): N 122.084 122.084 121.997 0.087 RESID 74 (A): HA 4.537 4.537 4.694 -0.157 RESID 74 (A): C 177.516 177.516 176.854 0.662 RESID 74 (A): CA 52.329 52.329 51.982 0.347 RESID 74 (A): CB 21.065 21.065 19.852 1.213 RESID 74 (A): H 7.322 7.322 7.509 -0.187 RESID 75 (R): N 118.061 118.061 121.314 -3.253 RESID 75 (R): HA 4.606 4.606 4.721 -0.115 RESID 75 (R): C 173.036 173.036 173.933 -0.897 RESID 75 (R): CA 54.604 54.604 53.756 0.848 RESID 75 (R): CB 34.037 34.037 35.183 -1.146 RESID 75 (R): H 8.521 8.521 8.600 -0.079 RESID 76 (A): N 122.847 122.847 123.052 -0.205 RESID 76 (A): HA 5.533 5.533 5.124 0.409 RESID 76 (A): C 176.028 176.028 175.448 0.580 RESID 76 (A): CA 50.219 50.219 50.606 -0.387 RESID 76 (A): CB 22.464 22.464 21.526 0.938 RESID 76 (A): H 8.553 8.553 8.646 -0.093 RESID 77 (F): N 117.410 117.410 118.409 -0.999 RESID 77 (F): HA 4.922 4.922 5.083 -0.161 RESID 77 (F): C 172.091 172.091 173.065 -0.974 RESID 77 (F): CA 55.697 55.697 55.264 0.433 RESID 77 (F): CB 41.637 41.637 42.033 -0.396 RESID 77 (F): H 9.079 9.079 8.739 0.340 RESID 78 (L): N 123.541 123.541 123.630 -0.089 RESID 78 (L): HA 5.023 5.023 4.787 0.236 RESID 78 (L): C 174.494 174.494 174.971 -0.477 RESID 78 (L): CA 51.328 51.328 50.693 0.635 RESID 78 (L): CB 42.774 42.774 44.426 -1.652 RESID 78 (L): H 9.031 9.031 8.911 0.120 RESID 79 (P): HA 4.661 4.661 4.564 0.097 RESID 79 (P): C 176.239 176.239 175.981 0.258 RESID 79 (P): CA 62.067 62.067 62.951 -0.884 RESID 79 (P): CB 32.672 32.672 31.374 1.298 RESID 80 (A): N 124.122 124.122 128.241 -4.119 RESID 80 (A): HA 4.379 4.379 4.347 0.032 RESID 80 (A): C 177.807 177.807 177.550 0.257 RESID 80 (A): CA 53.291 53.291 52.249 1.042 RESID 80 (A): CB 17.692 17.692 19.825 -2.133 RESID 80 (A): H 8.488 8.488 8.113 0.375 RESID 81 (Q): N 118.018 118.018 117.509 0.509 RESID 81 (Q): HA 5.234 5.234 3.995 1.239 RESID 81 (Q): C 173.284 173.284 175.365 -2.081 RESID 81 (Q): CA 55.332 55.332 57.323 -1.991 RESID 81 (Q): CB 31.580 31.580 27.146 4.434 RESID 81 (Q): H 8.157 8.157 8.711 -0.554 RESID 83 (I): HA 4.121 4.121 4.115 0.006 RESID 83 (I): C 175.873 175.873 175.798 0.075 RESID 83 (I): CA 62.249 62.249 60.391 1.858 RESID 83 (I): CB 37.495 37.495 39.330 -1.835 RESID 84 (Q): N 126.522 126.522 122.680 3.842 RESID 84 (Q): HA 4.111 4.111 4.531 -0.420 RESID 84 (Q): C 176.028 176.028 175.725 0.303 RESID 84 (Q): CA 61.521 61.521 54.224 7.296 RESID 84 (Q): CB 37.464 37.464 30.468 6.996 RESID 84 (Q): H 8.679 8.679 8.328 0.351 RESID 85 (D): HA 4.488 4.488 4.362 0.126 RESID 85 (D): C 176.709 176.709 176.268 0.441 RESID 85 (D): CA 54.513 54.513 53.673 0.840 RESID 85 (D): CB 40.643 40.643 39.071 1.572 RESID 86 (G): N 104.397 104.397 107.957 -3.560 RESID 86 (G): C 174.308 174.308 172.938 1.370 RESID 86 (G): CA 46.323 46.323 45.576 0.747 RESID 86 (G): H 8.310 8.310 8.351 -0.041 RESID 87 (T): N 119.045 119.045 119.590 -0.545 RESID 87 (T): HA 4.670 4.670 4.854 -0.184 RESID 87 (T): C 172.943 172.943 173.590 -0.647 RESID 87 (T): CA 61.905 61.905 62.998 -1.093 RESID 87 (T): CB 68.779 68.779 69.674 -0.895 RESID 87 (T): H 7.877 7.877 7.498 0.379 RESID 88 (V): N 127.859 127.859 120.760 7.099 RESID 88 (V): HA 4.110 4.110 4.538 -0.428 RESID 88 (V): C 174.463 174.463 174.210 0.253 RESID 88 (V): CA 61.157 61.157 59.764 1.393 RESID 88 (V): CB 33.237 33.237 33.648 -0.411 RESID 88 (V): H 8.241 8.241 8.248 -0.007 RESID 89 (R): N 129.825 129.825 127.683 2.142 RESID 89 (R): HA 5.234 5.234 5.084 0.150 RESID 89 (R): C 175.470 175.470 175.750 -0.280 RESID 89 (R): CA 55.357 55.357 54.926 0.431 RESID 89 (R): CB 31.594 31.594 31.250 0.344 RESID 89 (R): H 9.541 9.541 8.570 0.971 RESID 90 (I): N 123.428 123.428 127.642 -4.214 RESID 90 (I): HA 4.299 4.299 4.121 0.178 RESID 90 (I): C 174.106 174.106 174.522 -0.416 RESID 90 (I): CA 60.444 60.444 60.574 -0.130 RESID 90 (I): CB 41.390 41.390 40.132 1.258 RESID 90 (I): H 8.641 8.641 9.145 -0.504 RESID 91 (E): N 126.760 126.760 127.006 -0.246 RESID 91 (E): HA 4.903 4.903 5.083 -0.180 RESID 91 (E): C 174.246 174.246 175.678 -1.432 RESID 91 (E): CA 54.422 54.422 54.465 -0.042 RESID 91 (E): CB 32.035 32.035 30.926 1.109 RESID 91 (E): H 8.388 8.388 8.674 -0.286 RESID 92 (V): N 122.222 122.222 125.119 -2.897 RESID 92 (V): HA 4.385 4.385 3.945 0.440 RESID 92 (V): C 174.835 174.835 174.968 -0.133 RESID 92 (V): CA 61.066 61.066 61.804 -0.738 RESID 92 (V): CB 33.946 33.946 32.272 1.675 RESID 92 (V): H 8.790 8.790 8.908 -0.118 RESID 93 (L): N 128.617 128.617 130.761 -2.144 RESID 93 (L): HA 4.812 4.812 4.711 0.101 RESID 93 (L): C 176.540 176.540 176.326 0.214 RESID 93 (L): CA 53.148 53.148 53.390 -0.242 RESID 93 (L): CB 43.229 43.229 41.852 1.377 RESID 93 (L): H 8.980 8.980 9.103 -0.123 RESID 94 (E): N 123.476 123.476 124.872 -1.396 RESID 94 (E): HA 3.821 3.821 4.063 -0.242 RESID 94 (E): C 175.408 175.408 175.979 -0.571 RESID 94 (E): CA 57.797 57.797 57.583 0.214 RESID 94 (E): CB 29.676 29.676 30.020 -0.344 RESID 94 (E): H 8.930 8.930 8.207 0.723 N HA C CA CB H RESID 9 (V): -3.601 0.143 0.076 -1.382 1.623 -0.872 RESID 10 (D): ----- -0.177 ----- -0.053 0.773 ----- RESID 11 (D): ----- -0.159 0.573 -0.586 0.775 ----- RESID 12 (D): -0.523 -0.159 0.786 0.356 -0.063 0.307 RESID 13 (D): -2.590 0.066 1.294 0.998 -0.622 -0.104 RESID 14 (K): 2.897 -0.322 2.472 1.242 -2.738 -0.206 RESID 15 (M): -0.895 -0.043 -0.817 -0.423 -0.981 -0.522 RESID 16 (G): -0.664 ----- -0.396 0.229 ----- -0.026 RESID 17 (G): 1.159 ----- -0.208 0.400 ----- 0.425 RESID 18 (P): ----- 0.342 -0.219 -0.198 3.047 ----- RESID 19 (T): -1.378 0.423 -0.247 -1.037 1.623 0.021 RESID 20 (V): -3.664 0.178 -0.754 -1.532 1.338 -0.242 RESID 21 (L): -2.972 -0.149 -0.592 -0.395 -1.151 -0.417 RESID 22 (V): 0.800 -0.182 -0.324 0.207 1.113 -0.253 RESID 23 (K): -0.690 -0.072 -0.175 -0.322 -0.262 0.680 RESID 24 (R): -2.488 -0.199 -1.439 -0.804 -0.837 -0.297 RESID 25 (F): -0.950 0.266 -0.824 -0.557 0.979 -0.034 RESID 26 (Q): -1.342 -0.227 -0.122 0.539 0.264 -0.336 RESID 27 (L): -1.322 -0.176 0.179 0.115 0.993 0.490 RESID 28 (S): -2.691 0.065 -0.538 0.284 -0.458 -0.726 RESID 29 (G): 0.405 ----- 0.255 -0.156 ----- -0.070 RESID 30 (N): -4.304 -0.121 -0.022 1.064 -0.148 1.345 RESID 31 (R): 0.709 -0.062 0.376 0.305 2.030 -0.207 RESID 32 (Q): 2.358 -0.127 -0.686 -0.437 -0.109 1.316 RESID 33 (F): -7.446 0.158 -0.600 -1.052 1.536 -0.909 RESID 34 (D): -0.766 -0.066 -1.252 -0.283 -0.510 -0.037 RESID 35 (D): -1.819 -0.270 -0.569 -0.582 -0.928 -0.269 RESID 36 (R): -1.158 -0.204 0.608 0.942 -0.721 0.064 RESID 37 (R): -0.221 -0.142 0.444 -0.283 0.293 0.183 RESID 38 (L): -2.669 -0.201 -0.064 0.129 0.042 -0.238 RESID 39 (L): -0.587 -0.201 2.534 -0.034 1.108 0.470 RESID 40 (A): -0.433 0.021 0.648 0.368 -0.342 -0.664 RESID 41 (L): -3.028 0.091 0.948 -1.157 -0.024 -0.466 RESID 42 (L): 0.762 -0.192 0.202 1.442 3.285 -0.175 RESID 43 (H): -2.327 0.036 -0.854 0.675 1.678 -0.558 RESID 44 (D): -0.606 0.025 0.897 0.270 -1.117 1.433 RESID 45 (L): -2.374 -0.455 -1.434 2.209 0.730 -0.112 RESID 46 (P): ----- -0.431 -0.412 2.299 -3.948 ----- RESID 47 (G): 3.752 ----- 0.112 -0.602 ----- 0.485 RESID 48 (Q): -0.435 -0.404 0.341 1.058 -2.298 0.188 RESID 49 (E): -1.067 0.316 0.106 -0.536 0.320 0.063 RESID 50 (L): 0.088 0.212 -0.735 0.349 3.375 0.475 RESID 51 (N): -2.704 0.371 -0.721 -1.515 -1.000 0.263 RESID 52 (L): -4.516 -0.064 0.283 -0.003 0.825 -0.452 RESID 53 (S): 1.253 0.235 1.106 0.120 -0.239 0.004 RESID 54 (Q): 1.199 0.075 0.618 0.066 1.218 0.690 RESID 55 (L): 1.148 0.240 -0.259 -0.657 0.532 0.013 RESID 56 (H): 2.726 0.034 2.076 0.942 0.763 -0.029 RESID 57 (A): 1.262 0.141 0.746 0.192 -0.363 -0.091 RESID 58 (A): 1.343 -0.157 -0.433 0.299 -0.845 -0.051 RESID 59 (A): -2.670 -0.282 0.032 0.516 -0.784 -0.195 RESID 60 (A): -2.238 0.208 -0.193 -0.158 -0.772 0.322 RESID 61 (R): -2.258 0.211 1.142 0.012 1.085 0.103 RESID 62 (I): -0.926 -0.197 0.210 -0.594 -1.445 0.008 RESID 63 (G): -1.960 ----- 0.365 0.255 ----- -0.569 RESID 64 (D): -1.468 -0.293 -0.108 -0.328 -0.706 0.741 RESID 65 (F): 0.446 0.214 -0.093 -0.506 0.441 -0.047 RESID 66 (Y): -0.289 -0.444 0.835 1.218 0.213 -0.261 RESID 67 (Q): -0.099 -0.416 1.378 0.820 -0.643 0.132 RESID 68 (E): 2.804 0.069 0.947 -2.616 12.432 0.394 RESID 69 (K): 0.403 0.115 -0.326 -0.984 -0.464 0.050 RESID 70 (G): 0.249 ----- -0.144 0.519 ----- 0.207 RESID 71 (Y): 2.484 0.040 0.991 0.835 0.242 0.319 RESID 72 (V): -8.429 0.153 0.032 -0.202 -0.066 -0.433 RESID 73 (L): 2.127 0.120 0.179 -0.806 -0.395 0.923 RESID 74 (A): 0.087 -0.157 0.662 0.347 1.213 -0.187 RESID 75 (R): -3.253 -0.115 -0.897 0.848 -1.146 -0.079 RESID 76 (A): -0.205 0.409 0.580 -0.387 0.938 -0.093 RESID 77 (F): -0.999 -0.161 -0.974 0.433 -0.396 0.340 RESID 78 (L): -0.089 0.236 -0.477 0.635 -1.652 0.120 RESID 79 (P): ----- 0.097 0.258 -0.884 1.298 ----- RESID 80 (A): -4.119 0.032 0.257 1.042 -2.133 0.375 RESID 81 (Q): 0.509 1.239 -2.081 -1.991 4.434 -0.554 RESID 83 (I): ----- 0.006 0.075 1.858 -1.835 ----- RESID 84 (Q): 3.842 -0.420 0.303 7.296 6.996 0.351 RESID 85 (D): ----- 0.126 0.441 0.840 1.572 ----- RESID 86 (G): -3.560 ----- 1.370 0.747 ----- -0.041 RESID 87 (T): -0.545 -0.184 -0.647 -1.093 -0.895 0.379 RESID 88 (V): 7.099 -0.428 0.253 1.393 -0.411 -0.007 RESID 89 (R): 2.142 0.150 -0.280 0.431 0.344 0.971 RESID 90 (I): -4.214 0.178 -0.416 -0.130 1.258 -0.504 RESID 91 (E): -0.246 -0.180 -1.432 -0.042 1.109 -0.286 RESID 92 (V): -2.897 0.440 -0.133 -0.738 1.675 -0.118 RESID 93 (L): -2.144 0.101 0.214 -0.242 1.377 -0.123 RESID 94 (E): -1.396 -0.242 -0.571 0.214 -0.344 0.723 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 78 Average Difference: 0.797 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 93 Average Difference: -0.030 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.810 ppm Count: 85 Average Difference: -0.061 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 86 Average Difference: -0.146 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 2.110 ppm Count: 79 Average Difference: -0.432 +/- 2.079 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 78 Average Difference: -0.045 +/- 0.473 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (H): HA 4.637 4.637 4.744 -0.107 RESID 8 (H): C 174.897 174.897 173.750 1.147 RESID 8 (H): CA 56.534 56.534 54.752 1.782 RESID 8 (H): CB 31.030 31.030 29.508 1.522 RESID 9 (V): N 121.834 121.834 123.222 -1.388 RESID 9 (V): HA 4.111 4.111 4.189 -0.078 RESID 9 (V): C 175.486 175.486 175.426 0.060 RESID 9 (V): CA 62.115 62.115 61.586 0.529 RESID 9 (V): CB 33.036 33.036 32.599 0.437 RESID 9 (V): H 7.998 7.998 7.615 0.383 RESID 10 (D): HA 4.583 4.583 4.733 -0.150 RESID 10 (D): CA 54.510 54.510 53.269 1.242 RESID 10 (D): CB 41.545 41.545 42.463 -0.918 RESID 11 (D): HA 4.583 4.583 4.428 0.155 RESID 11 (D): C 176.012 176.012 175.985 0.027 RESID 11 (D): CA 54.692 54.692 54.471 0.221 RESID 11 (D): CB 41.545 41.545 41.389 0.156 RESID 12 (D): N 120.751 120.751 120.313 0.438 RESID 12 (D): HA 4.581 4.581 4.356 0.225 RESID 12 (D): C 176.385 176.385 174.983 1.402 RESID 12 (D): CA 54.695 54.695 55.124 -0.429 RESID 12 (D): CB 41.363 41.363 40.548 0.815 RESID 12 (D): H 8.249 8.249 8.257 -0.008 RESID 13 (D): N 120.536 120.536 119.311 1.225 RESID 13 (D): HA 4.576 4.576 4.190 0.386 RESID 13 (D): C 176.818 176.818 174.962 1.856 RESID 13 (D): CA 54.877 54.877 55.032 -0.155 RESID 13 (D): CB 41.318 41.318 41.427 -0.109 RESID 13 (D): H 8.291 8.291 8.557 -0.266 RESID 14 (K): N 120.496 120.496 122.270 -1.774 RESID 14 (K): HA 4.303 4.303 4.111 0.192 RESID 14 (K): C 177.190 177.190 175.843 1.347 RESID 14 (K): CA 56.788 56.788 56.906 -0.118 RESID 14 (K): CB 32.399 32.399 32.372 0.027 RESID 14 (K): H 8.181 8.181 8.289 -0.108 RESID 15 (M): N 119.518 119.518 125.116 -5.598 RESID 15 (M): HA 4.546 4.546 4.535 0.011 RESID 15 (M): C 176.881 176.881 175.734 1.147 RESID 15 (M): CA 55.696 55.696 55.025 0.671 RESID 15 (M): CB 32.490 32.490 34.437 -1.947 RESID 15 (M): H 8.276 8.276 8.066 0.210 RESID 16 (G): N 109.506 109.506 111.564 -2.058 RESID 16 (G): C 174.432 174.432 173.802 0.630 RESID 16 (G): CA 45.498 45.498 44.704 0.794 RESID 16 (G): H 8.373 8.373 8.861 -0.488 RESID 17 (G): N 108.711 108.711 106.568 2.143 RESID 17 (G): C 171.409 171.409 171.783 -0.374 RESID 17 (G): CA 44.685 44.685 44.187 0.498 RESID 17 (G): H 8.116 8.116 7.772 0.344 RESID 18 (P): HA 4.744 4.744 4.403 0.341 RESID 18 (P): C 176.462 176.462 176.932 -0.470 RESID 18 (P): CA 62.795 62.795 62.987 -0.192 RESID 18 (P): CB 35.220 35.220 32.084 3.136 RESID 19 (T): N 111.524 111.524 115.151 -3.627 RESID 19 (T): HA 4.744 4.744 4.579 0.165 RESID 19 (T): C 173.827 173.827 174.608 -0.781 RESID 19 (T): CA 59.988 59.988 61.350 -1.362 RESID 19 (T): CB 71.622 71.622 69.776 1.845 RESID 19 (T): H 8.229 8.229 8.359 -0.130 RESID 20 (V): N 119.259 119.259 124.568 -5.309 RESID 20 (V): HA 4.378 4.378 4.345 0.033 RESID 20 (V): C 173.718 173.718 174.716 -0.998 RESID 20 (V): CA 59.714 59.714 60.390 -0.676 RESID 20 (V): CB 35.482 35.482 33.876 1.606 RESID 20 (V): H 8.740 8.740 9.112 -0.372 RESID 21 (L): N 127.557 127.557 129.452 -1.895 RESID 21 (L): HA 4.427 4.427 4.469 -0.042 RESID 21 (L): C 175.362 175.362 175.516 -0.154 RESID 21 (L): CA 54.604 54.604 54.733 -0.129 RESID 21 (L): CB 40.720 40.720 42.327 -1.607 RESID 21 (L): H 8.229 8.229 8.759 -0.530 RESID 22 (V): N 128.501 128.501 126.783 1.718 RESID 22 (V): HA 3.648 3.648 4.190 -0.542 RESID 22 (V): C 175.346 175.346 175.165 0.181 RESID 22 (V): CA 63.146 63.146 62.123 1.023 RESID 22 (V): CB 32.151 32.151 32.034 0.117 RESID 22 (V): H 8.132 8.132 8.208 -0.076 RESID 23 (K): N 127.302 127.302 127.858 -0.556 RESID 23 (K): HA 4.420 4.420 4.380 0.040 RESID 23 (K): C 176.385 176.385 176.660 -0.275 RESID 23 (K): CA 56.975 56.975 57.339 -0.364 RESID 23 (K): CB 34.150 34.150 33.543 0.607 RESID 23 (K): H 9.694 9.694 9.006 0.688 RESID 24 (R): N 114.443 114.443 116.149 -1.706 RESID 24 (R): HA 4.468 4.468 4.590 -0.122 RESID 24 (R): C 172.401 172.401 173.636 -1.235 RESID 24 (R): CA 54.596 54.596 55.490 -0.894 RESID 24 (R): CB 32.125 32.125 32.254 -0.129 RESID 24 (R): H 7.735 7.735 7.505 0.230 RESID 25 (F): N 117.669 117.669 118.675 -1.006 RESID 25 (F): HA 5.561 5.561 5.375 0.186 RESID 25 (F): C 174.618 174.618 175.495 -0.877 RESID 25 (F): CA 56.333 56.333 56.620 -0.287 RESID 25 (F): CB 42.319 42.319 41.041 1.278 RESID 25 (F): H 8.550 8.550 8.616 -0.066 RESID 26 (Q): N 121.215 121.215 123.012 -1.797 RESID 26 (Q): HA 4.576 4.576 4.873 -0.297 RESID 26 (Q): C 173.904 173.904 174.417 -0.513 RESID 26 (Q): CA 54.695 54.695 54.133 0.562 RESID 26 (Q): CB 32.077 32.077 31.870 0.207 RESID 26 (Q): H 8.926 8.926 9.290 -0.364 RESID 27 (L): N 126.971 126.971 128.735 -1.764 RESID 27 (L): HA 5.285 5.285 5.240 0.045 RESID 27 (L): C 177.098 177.098 176.440 0.658 RESID 27 (L): CA 53.512 53.512 53.594 -0.082 RESID 27 (L): CB 44.048 44.048 42.681 1.367 RESID 27 (L): H 8.906 8.906 9.155 -0.249 RESID 28 (S): N 114.562 114.562 118.078 -3.516 RESID 28 (S): HA 4.866 4.866 4.674 0.192 RESID 28 (S): C 173.811 173.811 174.631 -0.820 RESID 28 (S): CA 57.249 57.249 57.014 0.235 RESID 28 (S): CB 65.161 65.161 64.245 0.916 RESID 28 (S): H 8.114 8.114 8.891 -0.777 RESID 29 (G): N 112.273 112.273 113.848 -1.575 RESID 29 (G): C 173.548 173.548 172.945 0.603 RESID 29 (G): CA 45.235 45.235 45.269 -0.034 RESID 29 (G): H 8.714 8.714 8.852 -0.138 RESID 30 (N): N 114.106 114.106 117.521 -3.415 RESID 30 (N): HA 4.536 4.536 4.811 -0.275 RESID 30 (N): C 174.804 174.804 174.956 -0.152 RESID 30 (N): CA 53.876 53.876 52.467 1.409 RESID 30 (N): CB 37.495 37.495 37.773 -0.278 RESID 30 (N): H 9.436 9.436 8.007 1.429 RESID 31 (R): N 124.382 124.382 123.553 0.829 RESID 31 (R): HA 4.408 4.408 4.523 -0.115 RESID 31 (R): C 177.656 177.656 177.081 0.575 RESID 31 (R): CA 57.066 57.066 56.648 0.419 RESID 31 (R): CB 32.689 32.689 31.218 1.471 RESID 31 (R): H 9.427 9.427 9.576 -0.149 RESID 32 (Q): N 122.307 122.307 118.355 3.952 RESID 32 (Q): HA 3.804 3.804 3.905 -0.101 RESID 32 (Q): C 175.005 175.005 175.810 -0.805 RESID 32 (Q): CA 57.243 57.243 57.165 0.078 RESID 32 (Q): CB 28.850 28.850 29.101 -0.251 RESID 32 (Q): H 10.333 10.333 9.015 1.318 RESID 33 (F): N 110.633 110.633 116.551 -5.918 RESID 33 (F): HA 4.815 4.815 4.645 0.170 RESID 33 (F): C 174.215 174.215 173.910 0.305 RESID 33 (F): CA 55.514 55.514 56.354 -0.840 RESID 33 (F): CB 43.006 43.006 42.316 0.690 RESID 33 (F): H 6.698 6.698 7.512 -0.814 RESID 34 (D): N 120.588 120.588 119.469 1.119 RESID 34 (D): HA 4.547 4.547 4.633 -0.086 RESID 34 (D): C 175.253 175.253 176.831 -1.578 RESID 34 (D): CA 52.684 52.684 53.184 -0.500 RESID 34 (D): CB 42.276 42.276 42.660 -0.384 RESID 34 (D): H 8.477 8.477 8.204 0.273 RESID 35 (D): N 118.353 118.353 120.968 -2.615 RESID 35 (D): HA 4.022 4.022 4.262 -0.240 RESID 35 (D): C 177.826 177.826 178.292 -0.466 RESID 35 (D): CA 57.607 57.607 58.803 -1.196 RESID 35 (D): CB 39.771 39.771 40.839 -1.068 RESID 35 (D): H 8.507 8.507 8.793 -0.286 RESID 36 (R): N 117.028 117.028 119.096 -2.068 RESID 36 (R): HA 3.873 3.873 3.901 -0.028 RESID 36 (R): C 179.206 179.206 178.355 0.851 RESID 36 (R): CA 59.610 59.610 59.187 0.423 RESID 36 (R): CB 29.422 29.422 30.215 -0.793 RESID 36 (R): H 8.111 8.111 7.997 0.114 RESID 37 (R): N 119.265 119.265 120.005 -0.740 RESID 37 (R): HA 4.020 4.020 4.066 -0.046 RESID 37 (R): C 177.950 177.950 178.292 -0.342 RESID 37 (R): CA 57.698 57.698 58.414 -0.716 RESID 37 (R): CB 30.124 30.124 29.517 0.607 RESID 37 (R): H 7.826 7.826 7.913 -0.087 RESID 38 (L): N 115.462 115.462 118.500 -3.038 RESID 38 (L): HA 3.819 3.819 3.989 -0.170 RESID 38 (L): C 179.067 179.067 179.322 -0.255 RESID 38 (L): CA 56.333 56.333 56.127 0.206 RESID 38 (L): CB 42.046 42.046 41.321 0.725 RESID 38 (L): H 7.365 7.365 7.740 -0.375 RESID 39 (L): N 117.922 117.922 121.555 -3.633 RESID 39 (L): HA 3.823 3.823 3.822 0.001 RESID 39 (L): C 181.051 181.051 179.012 2.039 RESID 39 (L): CA 57.607 57.607 57.423 0.184 RESID 39 (L): CB 41.089 41.089 40.541 0.548 RESID 39 (L): H 9.081 9.081 8.558 0.523 RESID 40 (A): N 121.136 121.136 121.203 -0.067 RESID 40 (A): HA 4.077 4.077 4.022 0.055 RESID 40 (A): C 180.059 180.059 179.688 0.371 RESID 40 (A): CA 54.514 54.514 54.484 0.030 RESID 40 (A): CB 17.716 17.716 18.187 -0.471 RESID 40 (A): H 7.266 7.266 7.617 -0.351 RESID 41 (L): N 115.253 115.253 117.972 -2.719 RESID 41 (L): HA 4.128 4.128 4.069 0.059 RESID 41 (L): C 177.966 177.966 177.103 0.863 RESID 41 (L): CA 55.971 55.971 56.980 -1.009 RESID 41 (L): CB 42.093 42.093 42.209 -0.117 RESID 41 (L): H 7.215 7.215 7.624 -0.409 RESID 42 (L): N 116.365 116.365 115.868 0.497 RESID 42 (L): HA 4.298 4.298 4.446 -0.148 RESID 42 (L): C 177.842 177.842 177.278 0.564 RESID 42 (L): CA 53.232 53.232 51.821 1.411 RESID 42 (L): CB 41.955 41.955 38.565 3.390 RESID 42 (L): H 7.392 7.392 7.761 -0.369 RESID 43 (H): N 117.222 117.222 119.266 -2.044 RESID 43 (H): HA 4.279 4.279 4.257 0.022 RESID 43 (H): C 174.494 174.494 175.260 -0.766 RESID 43 (H): CA 59.428 59.428 58.679 0.749 RESID 43 (H): CB 31.216 31.216 29.435 1.781 RESID 43 (H): H 7.012 7.012 7.510 -0.498 RESID 44 (D): N 116.296 116.296 116.622 -0.326 RESID 44 (D): HA 4.338 4.338 4.417 -0.079 RESID 44 (D): C 176.385 176.385 175.567 0.818 RESID 44 (D): CA 53.785 53.785 53.675 0.110 RESID 44 (D): CB 38.989 38.989 40.427 -1.438 RESID 44 (D): H 9.235 9.235 7.910 1.325 RESID 45 (L): N 119.937 119.937 120.824 -0.887 RESID 45 (L): HA 4.212 4.212 4.723 -0.511 RESID 45 (L): C 173.563 173.563 175.375 -1.812 RESID 45 (L): CA 57.881 57.881 56.333 1.548 RESID 45 (L): CB 41.955 41.955 40.582 1.373 RESID 45 (L): H 7.866 7.866 7.947 -0.081 RESID 46 (P): HA 3.992 3.992 4.278 -0.286 RESID 46 (P): C 177.160 177.160 177.702 -0.542 RESID 46 (P): CA 65.036 65.036 63.426 1.610 RESID 46 (P): CB 29.032 29.032 32.438 -3.406 RESID 47 (G): N 111.431 111.431 109.146 2.285 RESID 47 (G): C 173.827 173.827 173.899 -0.072 RESID 47 (G): CA 44.685 44.685 45.075 -0.390 RESID 47 (G): H 9.411 9.411 8.969 0.442 RESID 48 (Q): N 117.897 117.897 119.900 -2.003 RESID 48 (Q): HA 4.507 4.507 4.575 -0.068 RESID 48 (Q): C 174.525 174.525 174.035 0.490 RESID 48 (Q): CA 54.695 54.695 53.951 0.744 RESID 48 (Q): CB 31.034 31.034 31.362 -0.328 RESID 48 (Q): H 7.871 7.871 7.463 0.408 RESID 49 (E): N 120.443 120.443 120.818 -0.375 RESID 49 (E): HA 4.815 4.815 4.488 0.327 RESID 49 (E): C 175.672 175.672 175.613 0.059 RESID 49 (E): CA 55.423 55.423 55.798 -0.375 RESID 49 (E): CB 30.224 30.224 30.108 0.116 RESID 49 (E): H 8.369 8.369 8.603 -0.234 RESID 50 (L): N 125.608 125.608 126.202 -0.594 RESID 50 (L): HA 5.010 5.010 4.642 0.368 RESID 50 (L): C 176.338 176.338 176.429 -0.091 RESID 50 (L): CA 53.232 53.232 52.352 0.880 RESID 50 (L): CB 45.413 45.413 42.783 2.630 RESID 50 (L): H 8.663 8.663 8.555 0.108 RESID 51 (N): N 118.769 118.769 120.178 -1.409 RESID 51 (N): HA 5.183 5.183 4.724 0.459 RESID 51 (N): C 176.013 176.013 176.625 -0.612 RESID 51 (N): CA 50.600 50.600 51.738 -1.138 RESID 51 (N): CB 39.407 39.407 39.114 0.293 RESID 51 (N): H 8.897 8.897 8.542 0.355 RESID 52 (L): N 118.818 118.818 120.024 -1.206 RESID 52 (L): HA 4.041 4.041 4.033 0.008 RESID 52 (L): C 179.036 179.036 178.712 0.324 RESID 52 (L): CA 58.609 58.609 58.275 0.334 RESID 52 (L): CB 41.773 41.773 40.761 1.012 RESID 52 (L): H 8.585 8.585 8.458 0.127 RESID 53 (S): N 115.007 115.007 115.598 -0.591 RESID 53 (S): HA 4.358 4.358 3.982 0.376 RESID 53 (S): C 178.307 178.307 177.121 1.186 RESID 53 (S): CA 62.270 62.270 61.238 1.032 RESID 53 (S): CB 62.340 62.340 62.977 -0.637 RESID 53 (S): H 8.385 8.385 7.677 0.708 RESID 54 (Q): N 122.316 122.316 120.808 1.508 RESID 54 (Q): HA 4.219 4.219 3.962 0.257 RESID 54 (Q): C 179.361 179.361 178.644 0.717 RESID 54 (Q): CA 58.618 58.618 58.593 0.025 RESID 54 (Q): CB 29.942 29.942 28.705 1.237 RESID 54 (Q): H 8.478 8.478 8.813 -0.335 RESID 55 (L): N 122.348 122.348 119.933 2.415 RESID 55 (L): HA 4.209 4.209 3.937 0.272 RESID 55 (L): C 178.989 178.989 179.099 -0.110 RESID 55 (L): CA 57.972 57.972 57.967 0.005 RESID 55 (L): CB 41.910 41.910 41.893 0.017 RESID 55 (L): H 8.354 8.354 8.328 0.026 RESID 56 (H): N 119.481 119.481 114.857 4.624 RESID 56 (H): HA 4.358 4.358 4.494 -0.136 RESID 56 (H): C 179.671 179.671 177.033 2.638 RESID 56 (H): CA 60.757 60.757 58.060 2.697 RESID 56 (H): CB 30.670 30.670 28.928 1.742 RESID 56 (H): H 8.592 8.592 8.045 0.547 RESID 57 (A): N 122.582 122.582 121.937 0.645 RESID 57 (A): HA 4.289 4.289 3.954 0.335 RESID 57 (A): C 179.919 179.919 179.128 0.791 RESID 57 (A): CA 54.877 54.877 54.782 0.095 RESID 57 (A): CB 17.716 17.716 17.728 -0.012 RESID 57 (A): H 8.091 8.091 7.709 0.382 RESID 58 (A): N 122.641 122.641 121.100 1.541 RESID 58 (A): HA 3.812 3.812 3.917 -0.105 RESID 58 (A): C 178.570 178.570 178.726 -0.156 RESID 58 (A): CA 55.149 55.149 55.165 -0.016 RESID 58 (A): CB 17.677 17.677 18.240 -0.563 RESID 58 (A): H 7.835 7.835 7.572 0.263 RESID 59 (A): N 117.349 117.349 120.252 -2.903 RESID 59 (A): HA 3.802 3.802 4.104 -0.302 RESID 59 (A): C 179.360 179.360 179.351 0.009 RESID 59 (A): CA 55.149 55.149 54.309 0.840 RESID 59 (A): CB 17.509 17.509 18.083 -0.574 RESID 59 (A): H 7.390 7.390 7.953 -0.563 RESID 60 (A): N 119.393 119.393 121.897 -2.504 RESID 60 (A): HA 4.279 4.279 4.066 0.213 RESID 60 (A): C 179.315 179.315 179.605 -0.290 RESID 60 (A): CA 54.644 54.644 54.939 -0.295 RESID 60 (A): CB 17.625 17.625 18.410 -0.785 RESID 60 (A): H 7.944 7.944 7.805 0.139 RESID 61 (R): N 116.621 116.621 118.660 -2.039 RESID 61 (R): HA 4.229 4.229 4.009 0.220 RESID 61 (R): C 180.214 180.214 178.940 1.274 RESID 61 (R): CA 59.519 59.519 59.691 -0.172 RESID 61 (R): CB 31.216 31.216 30.082 1.134 RESID 61 (R): H 7.739 7.739 7.827 -0.088 RESID 62 (I): N 117.642 117.642 118.298 -0.656 RESID 62 (I): HA 3.742 3.742 4.023 -0.281 RESID 62 (I): C 178.214 178.214 177.950 0.264 RESID 62 (I): CA 63.705 63.705 63.983 -0.278 RESID 62 (I): CB 36.221 36.221 37.641 -1.419 RESID 62 (I): H 7.315 7.315 7.231 0.083 RESID 63 (G): N 107.326 107.326 108.964 -1.638 RESID 63 (G): C 176.152 176.152 175.750 0.402 RESID 63 (G): CA 47.975 47.975 47.620 0.355 RESID 63 (G): H 7.862 7.862 8.547 -0.685 RESID 64 (D): N 121.729 121.729 122.518 -0.789 RESID 64 (D): HA 4.447 4.447 4.472 -0.025 RESID 64 (D): C 178.338 178.338 177.774 0.564 RESID 64 (D): CA 57.516 57.516 57.266 0.250 RESID 64 (D): CB 40.135 40.135 40.955 -0.820 RESID 64 (D): H 8.899 8.899 8.486 0.413 RESID 65 (F): N 122.347 122.347 121.695 0.652 RESID 65 (F): HA 4.259 4.259 4.064 0.195 RESID 65 (F): C 176.989 176.989 177.188 -0.199 RESID 65 (F): CA 61.357 61.357 61.608 -0.251 RESID 65 (F): CB 39.589 39.589 39.072 0.517 RESID 65 (F): H 7.662 7.662 7.782 -0.120 RESID 66 (Y): N 117.664 117.664 117.516 0.148 RESID 66 (Y): HA 3.752 3.752 4.212 -0.460 RESID 66 (Y): C 179.253 179.253 178.317 0.936 RESID 66 (Y): CA 63.822 63.822 62.556 1.266 RESID 66 (Y): CB 38.532 38.532 38.229 0.303 RESID 66 (Y): H 8.105 8.105 8.510 -0.405 RESID 67 (Q): N 117.372 117.372 118.313 -0.941 RESID 67 (Q): HA 3.752 3.752 4.116 -0.364 RESID 67 (Q): C 180.322 180.322 179.161 1.161 RESID 67 (Q): CA 59.714 59.714 59.032 0.682 RESID 67 (Q): CB 27.759 27.759 28.561 -0.802 RESID 67 (Q): H 8.263 8.263 7.881 0.382 RESID 68 (E): N 122.805 122.805 118.889 3.916 RESID 68 (E): HA 4.130 4.130 4.112 0.018 RESID 68 (E): C 178.400 178.400 177.426 0.974 RESID 68 (E): CA 56.062 56.062 58.252 -2.190 RESID 68 (E): CB 41.955 41.955 29.281 12.674 RESID 68 (E): H 8.525 8.525 7.998 0.527 RESID 69 (K): N 116.254 116.254 117.148 -0.894 RESID 69 (K): HA 4.223 4.223 4.207 0.016 RESID 69 (K): C 176.090 176.090 176.493 -0.403 RESID 69 (K): CA 54.692 54.692 55.241 -0.549 RESID 69 (K): CB 31.685 31.685 32.072 -0.387 RESID 69 (K): H 7.413 7.413 7.422 -0.009 RESID 70 (G): N 105.876 105.876 106.379 -0.503 RESID 70 (G): C 174.602 174.602 174.715 -0.113 RESID 70 (G): CA 45.197 45.197 44.917 0.280 RESID 70 (G): H 7.770 7.770 7.804 -0.034 RESID 71 (Y): N 124.341 124.341 121.957 2.384 RESID 71 (Y): HA 4.795 4.795 4.699 0.096 RESID 71 (Y): C 177.082 177.082 176.279 0.803 RESID 71 (Y): CA 57.431 57.431 56.986 0.445 RESID 71 (Y): CB 36.524 36.524 36.094 0.430 RESID 71 (Y): H 8.387 8.387 7.771 0.616 RESID 72 (V): N 113.636 113.636 122.435 -8.799 RESID 72 (V): HA 4.010 4.010 3.875 0.135 RESID 72 (V): C 176.989 176.989 176.662 0.327 RESID 72 (V): CA 64.251 64.251 64.627 -0.376 RESID 72 (V): CB 31.440 31.440 31.920 -0.480 RESID 72 (V): H 7.239 7.239 7.699 -0.460 RESID 73 (L): N 120.170 120.170 118.420 1.750 RESID 73 (L): HA 4.487 4.487 4.401 0.086 RESID 73 (L): C 176.927 176.927 176.371 0.556 RESID 73 (L): CA 54.474 54.474 54.799 -0.325 RESID 73 (L): CB 41.819 41.819 42.269 -0.450 RESID 73 (L): H 8.765 8.765 7.895 0.870 RESID 74 (A): N 122.084 122.084 122.322 -0.238 RESID 74 (A): HA 4.537 4.537 4.774 -0.237 RESID 74 (A): C 177.516 177.516 176.457 1.059 RESID 74 (A): CA 52.329 52.329 51.871 0.458 RESID 74 (A): CB 21.065 21.065 20.104 0.961 RESID 74 (A): H 7.322 7.322 7.307 0.015 RESID 75 (R): N 118.061 118.061 122.269 -4.208 RESID 75 (R): HA 4.606 4.606 4.655 -0.049 RESID 75 (R): C 173.036 173.036 174.117 -1.081 RESID 75 (R): CA 54.604 54.604 55.111 -0.507 RESID 75 (R): CB 34.037 34.037 34.373 -0.336 RESID 75 (R): H 8.521 8.521 8.864 -0.343 RESID 76 (A): N 122.847 122.847 128.353 -5.506 RESID 76 (A): HA 5.533 5.533 4.943 0.590 RESID 76 (A): C 176.028 176.028 175.929 0.099 RESID 76 (A): CA 50.219 50.219 50.749 -0.530 RESID 76 (A): CB 22.464 22.464 20.393 2.071 RESID 76 (A): H 8.553 8.553 8.686 -0.133 RESID 77 (F): N 117.410 117.410 119.278 -1.868 RESID 77 (F): HA 4.922 4.922 5.077 -0.155 RESID 77 (F): C 172.091 172.091 173.278 -1.187 RESID 77 (F): CA 55.697 55.697 55.888 -0.191 RESID 77 (F): CB 41.637 41.637 42.080 -0.443 RESID 77 (F): H 9.079 9.079 8.723 0.356 RESID 78 (L): N 123.541 123.541 123.925 -0.384 RESID 78 (L): HA 5.023 5.023 4.869 0.154 RESID 78 (L): C 174.494 174.494 175.710 -1.216 RESID 78 (L): CA 51.328 51.328 50.843 0.485 RESID 78 (L): CB 42.774 42.774 44.729 -1.955 RESID 78 (L): H 9.031 9.031 8.833 0.198 RESID 79 (P): HA 4.661 4.661 4.616 0.045 RESID 79 (P): C 176.239 176.239 176.006 0.233 RESID 79 (P): CA 62.067 62.067 62.531 -0.464 RESID 79 (P): CB 32.672 32.672 30.249 2.423 RESID 80 (A): N 124.122 124.122 126.810 -2.688 RESID 80 (A): HA 4.379 4.379 4.266 0.113 RESID 80 (A): C 177.807 177.807 177.295 0.512 RESID 80 (A): CA 53.291 53.291 53.189 0.102 RESID 80 (A): CB 17.692 17.692 19.237 -1.545 RESID 80 (A): H 8.488 8.488 8.112 0.376 RESID 81 (Q): N 118.018 118.018 122.708 -4.690 RESID 81 (Q): HA 5.234 5.234 4.297 0.937 RESID 81 (Q): C 173.284 173.284 176.053 -2.769 RESID 81 (Q): CA 55.332 55.332 56.755 -1.423 RESID 81 (Q): CB 31.580 31.580 29.625 1.955 RESID 81 (Q): H 8.157 8.157 8.541 -0.384 RESID 83 (I): HA 4.121 4.121 3.832 0.289 RESID 83 (I): C 175.873 175.873 174.981 0.892 RESID 83 (I): CA 62.249 62.249 61.835 0.414 RESID 83 (I): CB 37.495 37.495 37.733 -0.238 RESID 84 (Q): N 126.522 126.522 124.975 1.547 RESID 84 (Q): HA 4.111 4.111 4.280 -0.169 RESID 84 (Q): C 176.028 176.028 175.741 0.287 RESID 84 (Q): CA 61.521 61.521 55.644 5.877 RESID 84 (Q): CB 37.464 37.464 28.681 8.783 RESID 84 (Q): H 8.679 8.679 8.650 0.029 RESID 85 (D): HA 4.488 4.488 4.329 0.159 RESID 85 (D): C 176.709 176.709 176.309 0.400 RESID 85 (D): CA 54.513 54.513 55.065 -0.552 RESID 85 (D): CB 40.643 40.643 40.045 0.598 RESID 86 (G): N 104.397 104.397 111.759 -7.362 RESID 86 (G): C 174.308 174.308 173.375 0.933 RESID 86 (G): CA 46.323 46.323 44.978 1.345 RESID 86 (G): H 8.310 8.310 8.125 0.185 RESID 87 (T): N 119.045 119.045 120.382 -1.337 RESID 87 (T): HA 4.670 4.670 5.198 -0.528 RESID 87 (T): C 172.943 172.943 172.994 -0.051 RESID 87 (T): CA 61.905 61.905 62.141 -0.236 RESID 87 (T): CB 68.779 68.779 71.058 -2.279 RESID 87 (T): H 7.877 7.877 7.685 0.192 RESID 88 (V): N 127.859 127.859 121.899 5.960 RESID 88 (V): HA 4.110 4.110 4.410 -0.300 RESID 88 (V): C 174.463 174.463 174.388 0.075 RESID 88 (V): CA 61.157 61.157 59.929 1.228 RESID 88 (V): CB 33.237 33.237 33.197 0.040 RESID 88 (V): H 8.241 8.241 7.918 0.323 RESID 89 (R): N 129.825 129.825 127.909 1.916 RESID 89 (R): HA 5.234 5.234 5.282 -0.048 RESID 89 (R): C 175.470 175.470 175.753 -0.283 RESID 89 (R): CA 55.357 55.357 54.934 0.423 RESID 89 (R): CB 31.594 31.594 31.692 -0.098 RESID 89 (R): H 9.541 9.541 8.618 0.923 RESID 90 (I): N 123.428 123.428 127.815 -4.387 RESID 90 (I): HA 4.299 4.299 4.208 0.091 RESID 90 (I): C 174.106 174.106 174.550 -0.444 RESID 90 (I): CA 60.444 60.444 60.698 -0.254 RESID 90 (I): CB 41.390 41.390 39.993 1.397 RESID 90 (I): H 8.641 8.641 9.257 -0.616 RESID 91 (E): N 126.760 126.760 127.514 -0.754 RESID 91 (E): HA 4.903 4.903 4.806 0.097 RESID 91 (E): C 174.246 174.246 175.689 -1.443 RESID 91 (E): CA 54.422 54.422 54.830 -0.408 RESID 91 (E): CB 32.035 32.035 30.362 1.673 RESID 91 (E): H 8.388 8.388 8.744 -0.356 RESID 92 (V): N 122.222 122.222 125.818 -3.596 RESID 92 (V): HA 4.385 4.385 3.886 0.499 RESID 92 (V): C 174.835 174.835 174.822 0.013 RESID 92 (V): CA 61.066 61.066 61.828 -0.762 RESID 92 (V): CB 33.946 33.946 31.995 1.951 RESID 92 (V): H 8.790 8.790 8.924 -0.134 RESID 93 (L): N 128.617 128.617 130.782 -2.165 RESID 93 (L): HA 4.812 4.812 4.635 0.177 RESID 93 (L): C 176.540 176.540 176.104 0.436 RESID 93 (L): CA 53.148 53.148 53.764 -0.616 RESID 93 (L): CB 43.229 43.229 41.577 1.652 RESID 93 (L): H 8.980 8.980 8.707 0.273 RESID 94 (E): N 123.476 123.476 124.785 -1.309 RESID 94 (E): HA 3.821 3.821 4.196 -0.375 RESID 94 (E): C 175.408 175.408 175.848 -0.440 RESID 94 (E): CA 57.797 57.797 57.301 0.496 RESID 94 (E): CB 29.676 29.676 30.197 -0.521 RESID 94 (E): H 8.930 8.930 8.132 0.798 N HA C CA CB H RESID 9 (V): -1.388 -0.078 0.060 0.529 0.437 0.383 RESID 10 (D): ----- -0.150 ----- 1.242 -0.918 ----- RESID 11 (D): ----- 0.155 0.027 0.221 0.156 ----- RESID 12 (D): 0.438 0.225 1.402 -0.429 0.815 -0.008 RESID 13 (D): 1.225 0.386 1.856 -0.155 -0.109 -0.266 RESID 14 (K): -1.774 0.192 1.347 -0.118 0.027 -0.108 RESID 15 (M): -5.598 0.011 1.147 0.671 -1.947 0.210 RESID 16 (G): -2.058 ----- 0.630 0.794 ----- -0.488 RESID 17 (G): 2.143 ----- -0.374 0.498 ----- 0.344 RESID 18 (P): ----- 0.341 -0.470 -0.192 3.136 ----- RESID 19 (T): -3.627 0.165 -0.781 -1.362 1.845 -0.130 RESID 20 (V): -5.309 0.033 -0.998 -0.676 1.606 -0.372 RESID 21 (L): -1.895 -0.042 -0.154 -0.129 -1.607 -0.530 RESID 22 (V): 1.718 -0.542 0.181 1.023 0.117 -0.076 RESID 23 (K): -0.556 0.040 -0.275 -0.364 0.607 0.688 RESID 24 (R): -1.706 -0.122 -1.235 -0.894 -0.129 0.230 RESID 25 (F): -1.006 0.186 -0.877 -0.287 1.278 -0.066 RESID 26 (Q): -1.797 -0.297 -0.513 0.562 0.207 -0.364 RESID 27 (L): -1.764 0.045 0.658 -0.082 1.367 -0.249 RESID 28 (S): -3.516 0.192 -0.820 0.235 0.916 -0.777 RESID 29 (G): -1.575 ----- 0.603 -0.034 ----- -0.138 RESID 30 (N): -3.415 -0.275 -0.152 1.409 -0.278 1.429 RESID 31 (R): 0.829 -0.115 0.575 0.419 1.471 -0.149 RESID 32 (Q): 3.952 -0.101 -0.805 0.078 -0.251 1.318 RESID 33 (F): -5.918 0.170 0.305 -0.840 0.690 -0.814 RESID 34 (D): 1.119 -0.086 -1.578 -0.500 -0.384 0.273 RESID 35 (D): -2.615 -0.240 -0.466 -1.196 -1.068 -0.286 RESID 36 (R): -2.068 -0.028 0.851 0.423 -0.793 0.114 RESID 37 (R): -0.740 -0.046 -0.342 -0.716 0.607 -0.087 RESID 38 (L): -3.038 -0.170 -0.255 0.206 0.725 -0.375 RESID 39 (L): -3.633 0.001 2.039 0.184 0.548 0.523 RESID 40 (A): -0.067 0.055 0.371 0.030 -0.471 -0.351 RESID 41 (L): -2.719 0.059 0.863 -1.009 -0.117 -0.409 RESID 42 (L): 0.497 -0.148 0.564 1.411 3.390 -0.369 RESID 43 (H): -2.044 0.022 -0.766 0.749 1.781 -0.498 RESID 44 (D): -0.326 -0.079 0.818 0.110 -1.438 1.325 RESID 45 (L): -0.887 -0.511 -1.812 1.548 1.373 -0.081 RESID 46 (P): ----- -0.286 -0.542 1.610 -3.406 ----- RESID 47 (G): 2.285 ----- -0.072 -0.390 ----- 0.442 RESID 48 (Q): -2.003 -0.068 0.490 0.744 -0.328 0.408 RESID 49 (E): -0.375 0.327 0.059 -0.375 0.116 -0.234 RESID 50 (L): -0.594 0.368 -0.091 0.880 2.630 0.108 RESID 51 (N): -1.409 0.459 -0.612 -1.138 0.293 0.355 RESID 52 (L): -1.206 0.008 0.324 0.334 1.012 0.127 RESID 53 (S): -0.591 0.376 1.186 1.032 -0.637 0.708 RESID 54 (Q): 1.508 0.257 0.717 0.025 1.237 -0.335 RESID 55 (L): 2.415 0.272 -0.110 0.005 0.017 0.026 RESID 56 (H): 4.624 -0.136 2.638 2.697 1.742 0.547 RESID 57 (A): 0.645 0.335 0.791 0.095 -0.012 0.382 RESID 58 (A): 1.541 -0.105 -0.156 -0.016 -0.563 0.263 RESID 59 (A): -2.903 -0.302 0.009 0.840 -0.574 -0.563 RESID 60 (A): -2.504 0.213 -0.290 -0.295 -0.785 0.139 RESID 61 (R): -2.039 0.220 1.274 -0.172 1.134 -0.088 RESID 62 (I): -0.656 -0.281 0.264 -0.278 -1.419 0.083 RESID 63 (G): -1.638 ----- 0.402 0.355 ----- -0.685 RESID 64 (D): -0.789 -0.025 0.564 0.250 -0.820 0.413 RESID 65 (F): 0.652 0.195 -0.199 -0.251 0.517 -0.120 RESID 66 (Y): 0.148 -0.460 0.936 1.266 0.303 -0.405 RESID 67 (Q): -0.941 -0.364 1.161 0.682 -0.802 0.382 RESID 68 (E): 3.916 0.018 0.974 -2.190 12.674 0.527 RESID 69 (K): -0.894 0.016 -0.403 -0.549 -0.387 -0.009 RESID 70 (G): -0.503 ----- -0.113 0.280 ----- -0.034 RESID 71 (Y): 2.384 0.096 0.803 0.445 0.430 0.616 RESID 72 (V): -8.799 0.135 0.327 -0.376 -0.480 -0.460 RESID 73 (L): 1.750 0.086 0.556 -0.325 -0.450 0.870 RESID 74 (A): -0.238 -0.237 1.059 0.458 0.961 0.015 RESID 75 (R): -4.208 -0.049 -1.081 -0.507 -0.336 -0.343 RESID 76 (A): -5.506 0.590 0.099 -0.530 2.071 -0.133 RESID 77 (F): -1.868 -0.155 -1.187 -0.191 -0.443 0.356 RESID 78 (L): -0.384 0.154 -1.216 0.485 -1.955 0.198 RESID 79 (P): ----- 0.045 0.233 -0.464 2.423 ----- RESID 80 (A): -2.688 0.113 0.512 0.102 -1.545 0.376 RESID 81 (Q): -4.690 0.937 -2.769 -1.423 1.955 -0.384 RESID 83 (I): ----- 0.289 0.892 0.414 -0.238 ----- RESID 84 (Q): 1.547 -0.169 0.287 5.877 8.783 0.029 RESID 85 (D): ----- 0.159 0.400 -0.552 0.598 ----- RESID 86 (G): -7.362 ----- 0.933 1.345 ----- 0.185 RESID 87 (T): -1.337 -0.528 -0.051 -0.236 -2.279 0.192 RESID 88 (V): 5.960 -0.300 0.075 1.228 0.040 0.323 RESID 89 (R): 1.916 -0.048 -0.283 0.423 -0.098 0.923 RESID 90 (I): -4.387 0.091 -0.444 -0.254 1.397 -0.616 RESID 91 (E): -0.754 0.097 -1.443 -0.408 1.673 -0.356 RESID 92 (V): -3.596 0.499 0.013 -0.762 1.951 -0.134 RESID 93 (L): -2.165 0.177 0.436 -0.616 1.652 0.273 RESID 94 (E): -1.309 -0.375 -0.440 0.496 -0.521 0.798 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 78 Average Difference: 1.105 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 93 Average Difference: -0.080 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 85 Average Difference: -0.114 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 86 Average Difference: -0.177 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 2.146 ppm Count: 79 Average Difference: -0.540 +/- 2.090 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 78 Average Difference: -0.064 +/- 0.471 ppm