For BMRB entry 17707: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 116.276 0.089 RESID 2 (S): HA 4.398 4.398 4.746 -0.348 RESID 2 (S): CA 55.706 55.706 57.530 -1.824 RESID 2 (S): CB 61.260 61.260 64.588 -3.328 RESID 2 (S): H 8.112 8.112 8.357 -0.245 RESID 3 (Y): N 121.885 121.885 121.764 0.121 RESID 3 (Y): HA 4.634 4.634 4.269 0.365 RESID 3 (Y): CB 36.183 36.183 38.585 -2.402 RESID 3 (Y): H 8.155 8.155 8.737 -0.582 RESID 4 (G): N 109.771 109.771 108.268 1.503 RESID 4 (G): H 8.332 8.332 8.438 -0.106 RESID 5 (R): N 121.087 121.087 120.728 0.359 RESID 5 (R): HA 4.541 4.541 4.531 0.010 RESID 5 (R): CA 51.195 51.195 54.634 -3.439 RESID 5 (R): H 8.224 8.224 8.126 0.098 RESID 6 (P): HA 4.239 4.239 4.772 -0.533 RESID 6 (P): CA 58.394 58.394 62.078 -3.684 RESID 7 (P): HA 4.384 4.384 4.759 -0.375 RESID 7 (P): CA 58.572 58.572 61.738 -3.166 RESID 8 (P): HA 4.273 4.273 4.727 -0.454 RESID 8 (P): CA 60.131 60.131 62.608 -2.477 RESID 8 (P): CB 29.097 29.097 33.916 -4.819 RESID 9 (D): N 119.118 119.118 116.110 3.008 RESID 9 (D): HA 4.512 4.512 4.816 -0.304 RESID 9 (D): CA 51.541 51.541 53.588 -2.047 RESID 9 (D): CB 37.499 37.499 41.777 -4.278 RESID 9 (D): H 8.425 8.425 8.479 -0.054 RESID 10 (V): N 118.278 118.278 117.185 1.093 RESID 10 (V): HA 4.206 4.206 3.878 0.328 RESID 10 (V): CA 59.163 59.163 64.688 -5.525 RESID 10 (V): CB 28.998 28.998 31.309 -2.311 RESID 10 (V): H 7.882 7.882 8.111 -0.229 RESID 11 (E): N 123.222 123.222 119.936 3.286 RESID 11 (E): HA 4.048 4.048 4.374 -0.326 RESID 11 (E): CA 55.847 55.847 56.882 -1.035 RESID 11 (E): CB 26.447 26.447 29.597 -3.150 RESID 11 (E): H 8.328 8.328 8.503 -0.175 RESID 12 (G): N 108.993 108.993 108.069 0.924 RESID 12 (G): CA 42.699 42.699 45.498 -2.799 RESID 12 (G): H 8.361 8.361 8.318 0.043 RESID 13 (M): N 118.074 118.074 117.155 0.919 RESID 13 (M): HA 4.584 4.584 5.017 -0.433 RESID 13 (M): CB 31.447 31.447 35.319 -3.872 RESID 13 (M): H 7.493 7.493 7.316 0.177 RESID 14 (T): N 118.968 118.968 114.239 4.729 RESID 14 (T): HA 4.534 4.534 4.249 0.285 RESID 14 (T): CA 60.656 60.656 64.452 -3.796 RESID 14 (T): CB 67.544 67.544 69.210 -1.666 RESID 14 (T): H 8.993 8.993 8.476 0.517 RESID 15 (S): N 123.365 123.365 117.172 6.193 RESID 15 (S): HA 5.017 5.017 4.141 0.876 RESID 15 (S): CB 61.787 61.787 61.952 -0.165 RESID 15 (S): H 9.097 9.097 7.937 1.160 RESID 16 (L): N 124.488 124.488 122.085 2.403 RESID 16 (L): HA 5.008 5.008 4.121 0.887 RESID 16 (L): CA 50.359 50.359 55.949 -5.590 RESID 16 (L): CB 41.102 41.102 43.062 -1.960 RESID 16 (L): H 9.495 9.495 7.594 1.901 RESID 17 (K): N 123.276 123.276 120.850 2.426 RESID 17 (K): HA 4.881 4.881 5.187 -0.306 RESID 17 (K): CA 52.425 52.425 54.186 -1.761 RESID 17 (K): CB 32.331 32.331 36.304 -3.973 RESID 17 (K): H 9.239 9.239 8.623 0.616 RESID 18 (V): N 130.086 130.086 120.462 9.624 RESID 18 (V): HA 4.774 4.774 5.123 -0.349 RESID 18 (V): CA 58.226 58.226 59.471 -1.246 RESID 18 (V): CB 30.922 30.922 35.395 -4.473 RESID 18 (V): H 9.136 9.136 7.751 1.385 RESID 19 (D): N 125.621 125.621 123.575 2.046 RESID 19 (D): HA 5.178 5.178 5.036 0.142 RESID 19 (D): CA 50.614 50.614 53.471 -2.857 RESID 19 (D): CB 42.547 42.547 44.969 -2.422 RESID 19 (D): H 9.312 9.312 8.922 0.390 RESID 20 (N): N 112.496 112.496 115.025 -2.529 RESID 20 (N): HA 4.477 4.477 4.438 0.039 RESID 20 (N): CA 51.016 51.016 53.882 -2.866 RESID 20 (N): CB 34.619 34.619 37.605 -2.986 RESID 20 (N): H 8.438 8.438 8.679 -0.241 RESID 21 (L): N 114.844 114.844 119.181 -4.337 RESID 21 (L): HA 4.363 4.363 4.202 0.161 RESID 21 (L): CA 51.007 51.007 55.630 -4.623 RESID 21 (L): CB 41.016 41.016 41.009 0.007 RESID 21 (L): H 7.477 7.477 7.801 -0.324 RESID 22 (T): N 111.571 111.571 119.658 -8.087 RESID 22 (T): HA 4.361 4.361 4.386 -0.025 RESID 22 (T): CA 58.212 58.212 62.659 -4.447 RESID 22 (T): CB 68.233 68.233 69.798 -1.565 RESID 22 (T): H 8.341 8.341 8.007 0.334 RESID 23 (Y): N 122.008 122.008 119.871 2.137 RESID 23 (Y): HA 4.310 4.310 4.395 -0.085 RESID 23 (Y): CA 56.576 56.576 59.656 -3.080 RESID 23 (Y): CB 34.185 34.185 37.515 -3.330 RESID 23 (Y): H 8.587 8.587 8.885 -0.298 RESID 24 (R): N 114.767 114.767 116.895 -2.128 RESID 24 (R): HA 4.263 4.263 4.598 -0.335 RESID 24 (R): CA 53.096 53.096 55.551 -2.455 RESID 24 (R): CB 27.404 27.404 30.373 -2.969 RESID 24 (R): H 7.262 7.262 7.846 -0.584 RESID 25 (T): N 119.267 119.267 116.970 2.297 RESID 25 (T): HA 4.015 4.015 4.667 -0.652 RESID 25 (T): CA 62.247 62.247 61.049 1.198 RESID 25 (T): CB 65.785 65.785 70.442 -4.657 RESID 25 (T): H 7.348 7.348 7.710 -0.362 RESID 26 (S): N 124.341 124.341 114.766 9.575 RESID 26 (S): HA 4.861 4.861 4.940 -0.079 RESID 26 (S): CA 52.864 52.864 54.872 -2.008 RESID 26 (S): CB 61.783 61.783 65.135 -3.352 RESID 26 (S): H 8.319 8.319 8.171 0.148 RESID 27 (P): HA 4.010 4.010 4.335 -0.325 RESID 27 (P): CA 63.083 63.083 65.179 -2.096 RESID 28 (D): N 115.615 115.615 117.878 -2.263 RESID 28 (D): HA 4.376 4.376 4.464 -0.088 RESID 28 (D): CA 54.681 54.681 57.765 -3.084 RESID 28 (D): CB 38.252 38.252 40.911 -2.659 RESID 28 (D): H 8.020 8.020 8.599 -0.579 RESID 29 (T): N 118.079 118.079 117.292 0.787 RESID 29 (T): HA 3.902 3.902 4.148 -0.246 RESID 29 (T): CA 63.729 63.729 66.511 -2.782 RESID 29 (T): CB 65.634 65.634 69.060 -3.426 RESID 29 (T): H 7.766 7.766 7.347 0.419 RESID 30 (L): N 118.985 118.985 120.436 -1.451 RESID 30 (L): HA 4.053 4.053 4.274 -0.221 RESID 30 (L): CA 54.978 54.978 57.555 -2.577 RESID 30 (L): CB 39.831 39.831 40.918 -1.087 RESID 30 (L): H 7.495 7.495 8.345 -0.850 RESID 31 (R): N 119.245 119.245 120.321 -1.076 RESID 31 (R): HA 3.644 3.644 4.210 -0.566 RESID 31 (R): CA 58.356 58.356 58.373 -0.017 RESID 31 (R): H 8.583 8.583 7.863 0.720 RESID 32 (R): N 115.695 115.695 119.116 -3.421 RESID 32 (R): HA 4.072 4.072 4.181 -0.109 RESID 32 (R): CA 56.674 56.674 58.955 -2.280 RESID 32 (R): CB 27.558 27.558 29.616 -2.058 RESID 32 (R): H 7.707 7.707 7.711 -0.004 RESID 33 (V): N 115.500 115.500 118.877 -3.377 RESID 33 (V): HA 3.892 3.892 3.900 -0.008 RESID 33 (V): CA 62.656 62.656 65.403 -2.747 RESID 33 (V): CB 29.556 29.556 32.307 -2.751 RESID 33 (V): H 7.739 7.739 8.161 -0.422 RESID 34 (F): N 116.290 116.290 116.876 -0.586 RESID 34 (F): HA 4.498 4.498 4.992 -0.494 RESID 34 (F): CA 60.028 60.028 59.533 0.495 RESID 34 (F): CB 36.192 36.192 40.667 -4.475 RESID 34 (F): H 8.253 8.253 7.658 0.595 RESID 35 (E): N 119.333 119.333 121.260 -1.927 RESID 35 (E): HA 5.035 5.035 4.145 0.890 RESID 35 (E): CA 54.982 54.982 59.579 -4.597 RESID 35 (E): CB 26.174 26.174 29.570 -3.396 RESID 35 (E): H 8.583 8.583 8.772 -0.189 RESID 36 (K): N 118.341 118.341 118.055 0.286 RESID 36 (K): HA 3.892 3.892 4.137 -0.245 RESID 36 (K): CA 55.459 55.459 58.272 -2.813 RESID 36 (K): CB 29.224 29.224 31.692 -2.468 RESID 36 (K): H 6.871 6.871 8.174 -1.303 RESID 37 (Y): N 115.014 115.014 118.805 -3.791 RESID 37 (Y): HA 4.307 4.307 4.365 -0.058 RESID 37 (Y): CA 56.234 56.234 60.071 -3.837 RESID 37 (Y): CB 36.635 36.635 39.101 -2.466 RESID 37 (Y): H 7.611 7.611 7.683 -0.072 RESID 38 (G): N 104.741 104.741 105.874 -1.133 RESID 38 (G): CA 41.629 41.629 45.366 -3.737 RESID 38 (G): H 7.356 7.356 7.907 -0.551 RESID 39 (R): N 115.783 115.783 119.105 -3.322 RESID 39 (R): HA 4.368 4.368 4.557 -0.189 RESID 39 (R): CA 54.703 54.703 54.879 -0.176 RESID 39 (R): CB 27.852 27.852 32.905 -5.053 RESID 39 (R): H 7.990 7.990 7.979 0.011 RESID 40 (V): N 130.246 130.246 118.606 11.640 RESID 40 (V): HA 3.699 3.699 3.770 -0.071 RESID 40 (V): CA 59.483 59.483 61.386 -1.903 RESID 40 (V): CB 30.299 30.299 34.568 -4.269 RESID 40 (V): H 8.846 8.846 8.306 0.540 RESID 41 (G): N 114.952 114.952 114.082 0.870 RESID 41 (G): CA 42.905 42.905 44.963 -2.058 RESID 41 (G): H 8.943 8.943 8.555 0.388 RESID 42 (D): N 115.344 115.344 118.072 -2.728 RESID 42 (D): HA 4.712 4.712 4.843 -0.131 RESID 42 (D): CA 52.514 52.514 53.566 -1.052 RESID 42 (D): H 7.224 7.224 7.492 -0.268 RESID 43 (V): N 122.703 122.703 121.673 1.030 RESID 43 (V): HA 4.723 4.723 4.268 0.455 RESID 43 (V): CA 59.347 59.347 60.972 -1.625 RESID 43 (V): CB 32.582 32.582 33.213 -0.631 RESID 43 (V): H 7.551 7.551 8.275 -0.724 RESID 44 (Y): N 125.956 125.956 128.678 -2.722 RESID 44 (Y): HA 4.971 4.971 4.585 0.386 RESID 44 (Y): CA 53.306 53.306 57.145 -3.839 RESID 44 (Y): H 9.023 9.023 8.097 0.926 RESID 45 (I): N 129.856 129.856 121.178 8.678 RESID 45 (I): HA 4.256 4.256 4.259 -0.003 RESID 45 (I): CA 55.398 55.398 56.919 -1.521 RESID 45 (I): CB 36.314 36.314 40.507 -4.193 RESID 45 (I): H 8.231 8.231 7.229 1.002 RESID 46 (P): HA 3.904 3.904 4.273 -0.369 RESID 46 (P): CA 59.641 59.641 63.633 -3.993 RESID 47 (R): H 8.593 8.593 8.217 0.376 RESID 48 (D): N 125.712 125.712 113.801 11.911 RESID 48 (D): HA 4.382 4.382 4.141 0.241 RESID 48 (D): CA 52.459 52.459 55.891 -3.432 RESID 48 (D): CB 41.308 41.308 39.788 1.520 RESID 48 (D): H 8.948 8.948 8.664 0.284 RESID 49 (R): N 125.207 125.207 116.765 8.442 RESID 49 (R): HA 3.696 3.696 3.825 -0.129 RESID 49 (R): CA 55.614 55.614 58.618 -3.004 RESID 49 (R): H 8.688 8.688 8.629 0.059 RESID 50 (Y): N 117.911 117.911 111.345 6.566 RESID 50 (Y): HA 4.594 4.594 4.842 -0.248 RESID 50 (Y): CA 56.766 56.766 56.908 -0.142 RESID 50 (Y): CB 36.187 36.187 39.430 -3.243 RESID 50 (Y): H 8.449 8.449 7.954 0.495 RESID 51 (T): N 110.450 110.450 110.859 -0.409 RESID 51 (T): HA 4.230 4.230 4.300 -0.070 RESID 51 (T): CA 59.620 59.620 61.512 -1.892 RESID 51 (T): CB 67.745 67.745 71.485 -3.740 RESID 51 (T): H 9.141 9.141 7.250 1.891 RESID 52 (K): N 113.570 113.570 119.184 -5.614 RESID 52 (K): HA 3.955 3.955 3.863 0.092 RESID 52 (K): CA 54.428 54.428 57.979 -3.551 RESID 52 (K): H 7.821 7.821 8.036 -0.215 RESID 53 (E): N 118.364 118.364 117.723 0.641 RESID 53 (E): HA 4.380 4.380 4.117 0.263 RESID 53 (E): CA 52.641 52.641 57.707 -5.066 RESID 53 (E): CB 28.841 28.841 29.371 -0.530 RESID 53 (E): H 7.714 7.714 7.669 0.045 RESID 54 (S): N 115.692 115.692 116.423 -0.731 RESID 54 (S): CB 61.369 61.369 63.953 -2.584 RESID 54 (S): H 8.705 8.705 8.146 0.559 RESID 55 (R): N 122.170 122.170 117.000 5.170 RESID 55 (R): HA 4.317 4.317 3.795 0.522 RESID 55 (R): CA 53.794 53.794 56.696 -2.902 RESID 55 (R): H 7.934 7.934 8.263 -0.329 RESID 56 (G): N 106.948 106.948 105.919 1.029 RESID 56 (G): CA 43.275 43.275 45.589 -2.314 RESID 56 (G): H 8.557 8.557 8.294 0.263 RESID 57 (F): N 113.487 113.487 113.265 0.222 RESID 57 (F): HA 5.592 5.592 4.817 0.775 RESID 57 (F): CA 51.911 51.911 55.135 -3.224 RESID 57 (F): CB 39.778 39.778 40.835 -1.057 RESID 57 (F): H 6.936 6.936 7.247 -0.311 RESID 58 (A): N 117.841 117.841 121.625 -3.784 RESID 58 (A): HA 4.748 4.748 4.381 0.367 RESID 58 (A): CA 46.535 46.535 51.337 -4.802 RESID 58 (A): CB 23.598 23.598 20.854 2.744 RESID 58 (A): H 8.848 8.848 8.323 0.525 RESID 59 (F): N 115.981 115.981 127.901 -11.920 RESID 59 (F): HA 5.673 5.673 4.830 0.843 RESID 59 (F): CA 53.862 53.862 58.002 -4.140 RESID 59 (F): CB 37.898 37.898 39.393 -1.495 RESID 59 (F): H 8.824 8.824 8.251 0.573 RESID 60 (V): N 123.120 123.120 128.025 -4.905 RESID 60 (V): HA 4.304 4.304 4.165 0.139 RESID 60 (V): CA 58.931 58.931 61.923 -2.992 RESID 60 (V): CB 31.429 31.429 33.273 -1.844 RESID 60 (V): H 8.581 8.581 7.933 0.648 RESID 61 (R): N 123.954 123.954 121.947 2.007 RESID 61 (R): HA 5.552 5.552 5.174 0.378 RESID 61 (R): CA 50.515 50.515 54.206 -3.691 RESID 61 (R): H 8.727 8.727 8.920 -0.193 RESID 62 (F): N 121.921 121.921 122.573 -0.652 RESID 62 (F): HA 4.903 4.903 4.620 0.283 RESID 62 (F): CA 54.566 54.566 55.798 -1.232 RESID 62 (F): CB 39.886 39.886 42.834 -2.949 RESID 62 (F): H 9.127 9.127 8.263 0.864 RESID 63 (H): N 120.064 120.064 114.997 5.067 RESID 63 (H): HA 4.338 4.338 4.828 -0.490 RESID 63 (H): CA 57.261 57.261 56.193 1.069 RESID 63 (H): CB 27.288 27.288 31.844 -4.556 RESID 63 (H): H 7.982 7.982 8.976 -0.994 RESID 64 (D): N 119.665 119.665 122.386 -2.721 RESID 64 (D): HA 5.059 5.059 4.815 0.244 RESID 64 (D): CA 50.195 50.195 55.297 -5.102 RESID 64 (D): CB 41.098 41.098 41.708 -0.610 RESID 64 (D): H 9.096 9.096 8.497 0.599 RESID 65 (K): N 127.804 127.804 127.620 0.184 RESID 65 (K): HA 3.845 3.845 3.918 -0.073 RESID 65 (K): CA 57.396 57.396 59.503 -2.107 RESID 65 (K): CB 30.246 30.246 32.396 -2.150 RESID 65 (K): H 8.784 8.784 8.874 -0.090 RESID 66 (R): N 118.451 118.451 117.506 0.945 RESID 66 (R): HA 4.070 4.070 4.127 -0.057 RESID 66 (R): CA 56.139 56.139 59.106 -2.967 RESID 66 (R): CB 26.766 26.766 28.667 -1.901 RESID 66 (R): H 8.600 8.600 8.739 -0.139 RESID 67 (D): N 119.627 119.627 119.240 0.387 RESID 67 (D): HA 4.194 4.194 4.735 -0.541 RESID 67 (D): CA 54.233 54.233 56.796 -2.563 RESID 67 (D): CB 37.996 37.996 40.505 -2.509 RESID 67 (D): H 7.089 7.089 8.499 -1.410 RESID 68 (A): N 119.421 119.421 123.774 -4.353 RESID 68 (A): HA 2.964 2.964 3.655 -0.691 RESID 68 (A): CA 51.703 51.703 55.002 -3.299 RESID 68 (A): CB 15.668 15.668 18.801 -3.133 RESID 68 (A): H 6.832 6.832 7.950 -1.118 RESID 69 (E): N 117.506 117.506 117.626 -0.120 RESID 69 (E): HA 3.658 3.658 3.953 -0.295 RESID 69 (E): CA 57.162 57.162 58.831 -1.669 RESID 69 (E): CB 26.425 26.425 29.392 -2.967 RESID 69 (E): H 8.011 8.011 8.619 -0.608 RESID 70 (D): N 120.487 120.487 121.206 -0.719 RESID 70 (D): HA 4.266 4.266 4.434 -0.168 RESID 70 (D): CA 54.488 54.488 56.756 -2.268 RESID 70 (D): CB 37.462 37.462 40.946 -3.483 RESID 70 (D): H 8.020 8.020 7.724 0.296 RESID 71 (A): N 122.179 122.179 120.695 1.484 RESID 71 (A): HA 2.775 2.775 3.158 -0.383 RESID 71 (A): CA 51.745 51.745 54.494 -2.749 RESID 71 (A): CB 17.208 17.208 18.261 -1.052 RESID 71 (A): H 8.118 8.118 7.439 0.679 RESID 72 (M): N 118.380 118.380 116.990 1.390 RESID 72 (M): HA 3.655 3.655 4.126 -0.471 RESID 72 (M): CA 57.188 57.188 58.552 -1.364 RESID 72 (M): CB 30.409 30.409 32.849 -2.440 RESID 72 (M): H 8.279 8.279 7.555 0.724 RESID 73 (D): N 117.030 117.030 118.751 -1.721 RESID 73 (D): HA 4.327 4.327 4.558 -0.231 RESID 73 (D): CA 54.059 54.059 55.608 -1.548 RESID 73 (D): CB 38.093 38.093 40.912 -2.819 RESID 73 (D): H 7.749 7.749 7.910 -0.161 RESID 74 (A): N 117.995 117.995 119.335 -1.340 RESID 74 (A): HA 4.124 4.124 4.630 -0.505 RESID 74 (A): CA 51.334 51.334 52.772 -1.438 RESID 74 (A): CB 17.659 17.659 20.395 -2.736 RESID 74 (A): H 7.347 7.347 7.481 -0.134 RESID 75 (M): N 112.202 112.202 116.612 -4.410 RESID 75 (M): HA 4.742 4.742 4.542 0.200 RESID 75 (M): CA 50.546 50.546 55.767 -5.221 RESID 75 (M): H 8.057 8.057 7.673 0.384 RESID 76 (D): N 120.043 120.043 120.358 -0.315 RESID 76 (D): HA 4.386 4.386 4.422 -0.036 RESID 76 (D): CA 54.945 54.945 56.367 -1.422 RESID 76 (D): CB 38.604 38.604 41.207 -2.603 RESID 76 (D): H 7.825 7.825 7.639 0.186 RESID 77 (G): N 117.743 117.743 111.800 5.943 RESID 77 (G): CA 43.016 43.016 45.739 -2.723 RESID 77 (G): H 8.636 8.636 8.197 0.439 RESID 78 (A): N 123.755 123.755 123.090 0.665 RESID 78 (A): HA 4.319 4.319 4.437 -0.118 RESID 78 (A): CA 49.036 49.036 51.511 -2.475 RESID 78 (A): CB 17.448 17.448 18.534 -1.086 RESID 78 (A): H 7.909 7.909 7.778 0.131 RESID 79 (V): N 118.703 118.703 119.846 -1.143 RESID 79 (V): HA 4.613 4.613 3.973 0.640 RESID 79 (V): CB 29.572 29.572 32.560 -2.989 RESID 79 (V): H 8.083 8.083 7.496 0.587 RESID 80 (L): N 129.473 129.473 117.071 12.402 RESID 80 (L): HA 4.543 4.543 4.740 -0.197 RESID 80 (L): CA 51.942 51.942 55.056 -3.114 RESID 80 (L): CB 42.585 42.585 43.022 -0.437 RESID 80 (L): H 8.895 8.895 8.034 0.861 RESID 81 (D): N 129.660 129.660 119.080 10.580 RESID 81 (D): HA 4.229 4.229 4.922 -0.693 RESID 81 (D): CA 52.252 52.252 55.350 -3.098 RESID 81 (D): CB 37.272 37.272 42.414 -5.142 RESID 81 (D): H 9.428 9.428 8.492 0.936 RESID 82 (G): N 100.557 100.557 108.562 -8.005 RESID 82 (G): CA 42.881 42.881 44.923 -2.042 RESID 82 (G): H 7.978 7.978 7.931 0.047 RESID 83 (R): N 120.104 120.104 120.250 -0.146 RESID 83 (R): HA 4.550 4.550 4.492 0.058 RESID 83 (R): CA 51.106 51.106 56.007 -4.901 RESID 83 (R): CB 30.645 30.645 31.535 -0.890 RESID 83 (R): H 7.493 7.493 7.784 -0.291 RESID 84 (E): N 121.206 121.206 120.963 0.243 RESID 84 (E): HA 4.303 4.303 4.584 -0.281 RESID 84 (E): CA 53.429 53.429 56.400 -2.971 RESID 84 (E): CB 27.126 27.126 31.793 -4.667 RESID 84 (E): H 8.352 8.352 8.503 -0.151 RESID 85 (L): N 127.970 127.970 118.240 9.730 RESID 85 (L): HA 4.562 4.562 4.819 -0.257 RESID 85 (L): CA 52.523 52.523 53.281 -0.757 RESID 85 (L): CB 40.811 40.811 45.336 -4.525 RESID 85 (L): H 9.349 9.349 7.785 1.564 RESID 86 (R): N 121.001 121.001 121.265 -0.264 RESID 86 (R): HA 5.174 5.174 5.011 0.163 RESID 86 (R): CA 51.595 51.595 55.019 -3.424 RESID 86 (R): CB 29.692 29.692 32.790 -3.098 RESID 86 (R): H 7.512 7.512 8.343 -0.831 RESID 87 (V): N 125.999 125.999 122.862 3.137 RESID 87 (V): HA 4.938 4.938 5.088 -0.150 RESID 87 (V): CA 58.766 58.766 59.723 -0.957 RESID 87 (V): H 9.437 9.437 8.128 1.309 RESID 88 (Q): N 121.684 121.684 125.682 -3.998 RESID 88 (Q): HA 4.969 4.969 4.626 0.343 RESID 88 (Q): CA 50.899 50.899 54.093 -3.193 RESID 88 (Q): CB 31.157 31.157 33.544 -2.387 RESID 88 (Q): H 8.301 8.301 8.874 -0.573 RESID 89 (M): N 121.937 121.937 119.665 2.272 RESID 89 (M): HA 4.529 4.529 4.393 0.136 RESID 89 (M): CA 53.328 53.328 55.086 -1.758 RESID 89 (M): CB 28.750 28.750 32.772 -4.022 RESID 89 (M): H 8.714 8.714 8.806 -0.092 RESID 90 (A): N 126.984 126.984 125.664 1.320 RESID 90 (A): HA 4.417 4.417 4.466 -0.049 RESID 90 (A): CA 49.803 49.803 52.247 -2.444 RESID 90 (A): CB 15.252 15.252 19.783 -4.531 RESID 90 (A): H 8.437 8.437 8.290 0.147 RESID 91 (R): H 9.886 9.886 8.807 1.079 RESID 93 (G): CA 41.736 41.736 44.382 -2.646 RESID 94 (R): N 120.921 120.921 121.109 -0.188 RESID 94 (R): H 8.245 8.245 8.347 -0.102 RESID 95 (P): HA 4.593 4.593 4.675 -0.082 RESID 95 (P): CA 58.989 58.989 61.678 -2.689 RESID 96 (P): HA 4.317 4.317 4.382 -0.065 RESID 96 (P): CA 60.395 60.395 63.961 -3.566 RESID 96 (P): CB 29.261 29.261 32.288 -3.027 RESID 97 (D): N 119.855 119.855 116.481 3.374 RESID 97 (D): HA 4.492 4.492 4.731 -0.239 RESID 97 (D): CA 51.415 51.415 54.073 -2.658 RESID 97 (D): CB 38.553 38.553 41.979 -3.426 RESID 97 (D): H 8.196 8.196 7.879 0.317 RESID 98 (S): N 116.150 116.150 117.153 -1.003 RESID 98 (S): HA 4.286 4.286 4.693 -0.407 RESID 98 (S): CA 55.729 55.729 58.031 -2.302 RESID 98 (S): CB 61.088 61.088 64.608 -3.520 RESID 98 (S): H 8.070 8.070 8.440 -0.370 RESID 99 (H): N 119.771 119.771 117.340 2.431 RESID 99 (H): CB 27.067 27.067 31.089 -4.022 RESID 99 (H): H 8.322 8.322 7.955 0.367 N HA C CA CB H RESID 3 (Y): 0.121 0.365 ----- ----- -2.402 -0.582 RESID 4 (G): 1.503 ----- ----- ----- ----- -0.106 RESID 5 (R): 0.359 0.010 ----- -3.439 ----- 0.098 RESID 6 (P): ----- -0.533 ----- -3.684 ----- ----- RESID 7 (P): ----- -0.375 ----- -3.166 ----- ----- RESID 8 (P): ----- -0.454 ----- -2.477 -4.819 ----- RESID 9 (D): 3.008 -0.304 ----- -2.047 -4.278 -0.054 RESID 10 (V): 1.093 0.328 ----- -5.525 -2.311 -0.229 RESID 11 (E): 3.286 -0.326 ----- -1.035 -3.150 -0.175 RESID 12 (G): 0.924 ----- ----- -2.799 ----- 0.043 RESID 13 (M): 0.919 -0.433 ----- ----- -3.872 0.177 RESID 14 (T): 4.729 0.285 ----- -3.796 -1.666 0.517 RESID 15 (S): 6.193 0.876 ----- ----- -0.165 1.160 RESID 16 (L): 2.403 0.887 ----- -5.590 -1.960 1.901 RESID 17 (K): 2.426 -0.306 ----- -1.761 -3.973 0.616 RESID 18 (V): 9.624 -0.349 ----- -1.246 -4.473 1.385 RESID 19 (D): 2.046 0.142 ----- -2.857 -2.422 0.390 RESID 20 (N): -2.529 0.039 ----- -2.866 -2.986 -0.241 RESID 21 (L): -4.337 0.161 ----- -4.623 0.007 -0.324 RESID 22 (T): -8.087 -0.025 ----- -4.447 -1.565 0.334 RESID 23 (Y): 2.137 -0.085 ----- -3.080 -3.330 -0.298 RESID 24 (R): -2.128 -0.335 ----- -2.455 -2.969 -0.584 RESID 25 (T): 2.297 -0.652 ----- 1.198 -4.657 -0.362 RESID 26 (S): 9.575 -0.079 ----- -2.008 -3.352 0.148 RESID 27 (P): ----- -0.325 ----- -2.096 ----- ----- RESID 28 (D): -2.263 -0.088 ----- -3.084 -2.659 -0.579 RESID 29 (T): 0.787 -0.246 ----- -2.782 -3.426 0.419 RESID 30 (L): -1.451 -0.221 ----- -2.577 -1.087 -0.850 RESID 31 (R): -1.076 -0.566 ----- -0.017 ----- 0.720 RESID 32 (R): -3.421 -0.109 ----- -2.280 -2.058 -0.004 RESID 33 (V): -3.377 -0.008 ----- -2.747 -2.751 -0.422 RESID 34 (F): -0.586 -0.494 ----- 0.495 -4.475 0.595 RESID 35 (E): -1.927 0.890 ----- -4.597 -3.396 -0.189 RESID 36 (K): 0.286 -0.245 ----- -2.813 -2.468 -1.303 RESID 37 (Y): -3.791 -0.058 ----- -3.837 -2.466 -0.072 RESID 38 (G): -1.133 ----- ----- -3.737 ----- -0.551 RESID 39 (R): -3.322 -0.189 ----- -0.176 -5.053 0.011 RESID 40 (V): 11.640 -0.071 ----- -1.903 -4.269 0.540 RESID 41 (G): 0.870 ----- ----- -2.058 ----- 0.388 RESID 42 (D): -2.728 -0.131 ----- -1.052 ----- -0.268 RESID 43 (V): 1.030 0.455 ----- -1.625 -0.631 -0.724 RESID 44 (Y): -2.722 0.386 ----- -3.839 ----- 0.926 RESID 45 (I): 8.678 -0.003 ----- -1.521 -4.193 1.002 RESID 46 (P): ----- -0.369 ----- -3.993 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.376 RESID 48 (D): 11.911 0.241 ----- -3.432 1.520 0.284 RESID 49 (R): 8.442 -0.129 ----- -3.004 ----- 0.059 RESID 50 (Y): 6.566 -0.248 ----- -0.142 -3.243 0.495 RESID 51 (T): -0.409 -0.070 ----- -1.892 -3.740 1.891 RESID 52 (K): -5.614 0.092 ----- -3.551 ----- -0.215 RESID 53 (E): 0.641 0.263 ----- -5.066 -0.530 0.045 RESID 54 (S): -0.731 ----- ----- ----- -2.584 0.559 RESID 55 (R): 5.170 0.522 ----- -2.902 ----- -0.329 RESID 56 (G): 1.029 ----- ----- -2.314 ----- 0.263 RESID 57 (F): 0.222 0.775 ----- -3.224 -1.057 -0.311 RESID 58 (A): -3.784 0.367 ----- -4.802 2.744 0.525 RESID 59 (F): -11.920 0.843 ----- -4.140 -1.495 0.573 RESID 60 (V): -4.905 0.139 ----- -2.992 -1.844 0.648 RESID 61 (R): 2.007 0.378 ----- -3.691 ----- -0.193 RESID 62 (F): -0.652 0.283 ----- -1.232 -2.949 0.864 RESID 63 (H): 5.067 -0.490 ----- 1.069 -4.556 -0.994 RESID 64 (D): -2.721 0.244 ----- -5.102 -0.610 0.599 RESID 65 (K): 0.184 -0.073 ----- -2.107 -2.150 -0.090 RESID 66 (R): 0.945 -0.057 ----- -2.967 -1.901 -0.139 RESID 67 (D): 0.387 -0.541 ----- -2.563 -2.509 -1.410 RESID 68 (A): -4.353 -0.691 ----- -3.299 -3.133 -1.118 RESID 69 (E): -0.120 -0.295 ----- -1.669 -2.967 -0.608 RESID 70 (D): -0.719 -0.168 ----- -2.268 -3.483 0.296 RESID 71 (A): 1.484 -0.383 ----- -2.749 -1.052 0.679 RESID 72 (M): 1.390 -0.471 ----- -1.364 -2.440 0.724 RESID 73 (D): -1.721 -0.231 ----- -1.548 -2.819 -0.161 RESID 74 (A): -1.340 -0.505 ----- -1.438 -2.736 -0.134 RESID 75 (M): -4.410 0.200 ----- -5.221 ----- 0.384 RESID 76 (D): -0.315 -0.036 ----- -1.422 -2.603 0.186 RESID 77 (G): 5.943 ----- ----- -2.723 ----- 0.439 RESID 78 (A): 0.665 -0.118 ----- -2.475 -1.086 0.131 RESID 79 (V): -1.143 0.640 ----- ----- -2.989 0.587 RESID 80 (L): 12.402 -0.197 ----- -3.114 -0.437 0.861 RESID 81 (D): 10.580 -0.693 ----- -3.098 -5.142 0.936 RESID 82 (G): -8.005 ----- ----- -2.042 ----- 0.047 RESID 83 (R): -0.146 0.058 ----- -4.901 -0.890 -0.291 RESID 84 (E): 0.243 -0.281 ----- -2.971 -4.667 -0.151 RESID 85 (L): 9.730 -0.257 ----- -0.757 -4.525 1.564 RESID 86 (R): -0.264 0.163 ----- -3.424 -3.098 -0.831 RESID 87 (V): 3.137 -0.150 ----- -0.957 ----- 1.309 RESID 88 (Q): -3.998 0.343 ----- -3.193 -2.387 -0.573 RESID 89 (M): 2.272 0.136 ----- -1.758 -4.022 -0.092 RESID 90 (A): 1.320 -0.049 ----- -2.444 -4.531 0.147 RESID 91 (R): ----- ----- ----- ----- ----- 1.079 RESID 93 (G): ----- ----- ----- -2.646 ----- ----- RESID 94 (R): -0.188 ----- ----- ----- ----- -0.102 RESID 95 (P): ----- -0.082 ----- -2.689 ----- ----- RESID 96 (P): ----- -0.065 ----- -3.566 -3.027 ----- RESID 97 (D): 3.374 -0.239 ----- -2.658 -3.426 0.317 RESID 98 (S): -1.003 -0.407 ----- -2.302 -3.520 -0.370 RESID 99 (H): 2.431 ----- ----- ----- -4.022 0.367 DATA CS_STAT_INFO N RMS: 4.521 ppm Count: 87 Average Difference: -0.807 +/- 4.474 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 100 Average Difference: 0.035 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.961 ppm Count: 87 Average Difference: 2.627 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 3.077 ppm Count: 71 Average Difference: 2.683 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 89 Average Difference: -0.139 +/- 0.643 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 114.475 1.890 RESID 2 (S): HA 4.398 4.398 4.604 -0.206 RESID 2 (S): CA 55.706 55.706 57.307 -1.601 RESID 2 (S): CB 61.260 61.260 64.371 -3.111 RESID 2 (S): H 8.112 8.112 8.315 -0.203 RESID 3 (Y): N 121.885 121.885 121.918 -0.033 RESID 3 (Y): HA 4.634 4.634 4.259 0.375 RESID 3 (Y): CB 36.183 36.183 38.431 -2.248 RESID 3 (Y): H 8.155 8.155 8.693 -0.538 RESID 4 (G): N 109.771 109.771 107.997 1.774 RESID 4 (G): H 8.332 8.332 8.397 -0.065 RESID 5 (R): N 121.087 121.087 119.751 1.336 RESID 5 (R): HA 4.541 4.541 4.657 -0.116 RESID 5 (R): CA 51.195 51.195 55.112 -3.917 RESID 5 (R): H 8.224 8.224 7.914 0.310 RESID 6 (P): HA 4.239 4.239 4.846 -0.607 RESID 6 (P): CA 58.394 58.394 61.563 -3.169 RESID 7 (P): HA 4.384 4.384 4.742 -0.358 RESID 7 (P): CA 58.572 58.572 61.908 -3.336 RESID 8 (P): HA 4.273 4.273 4.693 -0.420 RESID 8 (P): CA 60.131 60.131 62.599 -2.468 RESID 8 (P): CB 29.097 29.097 33.394 -4.297 RESID 9 (D): N 119.118 119.118 115.737 3.381 RESID 9 (D): HA 4.512 4.512 4.703 -0.191 RESID 9 (D): CA 51.541 51.541 53.596 -2.055 RESID 9 (D): CB 37.499 37.499 40.901 -3.402 RESID 9 (D): H 8.425 8.425 8.327 0.098 RESID 10 (V): N 118.278 118.278 117.566 0.712 RESID 10 (V): HA 4.206 4.206 3.927 0.279 RESID 10 (V): CA 59.163 59.163 64.672 -5.509 RESID 10 (V): CB 28.998 28.998 31.493 -2.495 RESID 10 (V): H 7.882 7.882 8.089 -0.207 RESID 11 (E): N 123.222 123.222 120.500 2.722 RESID 11 (E): HA 4.048 4.048 4.274 -0.226 RESID 11 (E): CA 55.847 55.847 57.263 -1.416 RESID 11 (E): CB 26.447 26.447 29.320 -2.873 RESID 11 (E): H 8.328 8.328 8.664 -0.336 RESID 12 (G): N 108.993 108.993 107.096 1.897 RESID 12 (G): CA 42.699 42.699 45.368 -2.669 RESID 12 (G): H 8.361 8.361 8.169 0.192 RESID 13 (M): N 118.074 118.074 117.607 0.467 RESID 13 (M): HA 4.584 4.584 4.937 -0.353 RESID 13 (M): CB 31.447 31.447 34.418 -2.971 RESID 13 (M): H 7.493 7.493 7.515 -0.022 RESID 14 (T): N 118.968 118.968 116.478 2.490 RESID 14 (T): HA 4.534 4.534 4.108 0.426 RESID 14 (T): CA 60.656 60.656 65.767 -5.111 RESID 14 (T): CB 67.544 67.544 68.742 -1.198 RESID 14 (T): H 8.993 8.993 8.682 0.311 RESID 15 (S): N 123.365 123.365 112.985 10.380 RESID 15 (S): HA 5.017 5.017 4.132 0.885 RESID 15 (S): CB 61.787 61.787 61.790 -0.003 RESID 15 (S): H 9.097 9.097 8.023 1.074 RESID 16 (L): N 124.488 124.488 120.777 3.711 RESID 16 (L): HA 5.008 5.008 4.144 0.864 RESID 16 (L): CA 50.359 50.359 55.518 -5.159 RESID 16 (L): CB 41.102 41.102 42.286 -1.184 RESID 16 (L): H 9.495 9.495 7.409 2.086 RESID 17 (K): N 123.276 123.276 126.695 -3.419 RESID 17 (K): HA 4.881 4.881 5.099 -0.218 RESID 17 (K): CA 52.425 52.425 54.730 -2.305 RESID 17 (K): CB 32.331 32.331 34.931 -2.599 RESID 17 (K): H 9.239 9.239 8.276 0.963 RESID 18 (V): N 130.086 130.086 122.927 7.159 RESID 18 (V): HA 4.774 4.774 4.945 -0.171 RESID 18 (V): CA 58.226 58.226 60.260 -2.034 RESID 18 (V): CB 30.922 30.922 35.279 -4.357 RESID 18 (V): H 9.136 9.136 7.580 1.556 RESID 19 (D): N 125.621 125.621 121.114 4.507 RESID 19 (D): HA 5.178 5.178 4.884 0.294 RESID 19 (D): CA 50.614 50.614 53.130 -2.516 RESID 19 (D): CB 42.547 42.547 44.158 -1.611 RESID 19 (D): H 9.312 9.312 9.110 0.202 RESID 20 (N): N 112.496 112.496 114.935 -2.439 RESID 20 (N): HA 4.477 4.477 4.385 0.092 RESID 20 (N): CA 51.016 51.016 53.715 -2.699 RESID 20 (N): CB 34.619 34.619 37.185 -2.566 RESID 20 (N): H 8.438 8.438 8.705 -0.267 RESID 21 (L): N 114.844 114.844 118.026 -3.182 RESID 21 (L): HA 4.363 4.363 4.215 0.148 RESID 21 (L): CA 51.007 51.007 55.984 -4.977 RESID 21 (L): CB 41.016 41.016 41.873 -0.857 RESID 21 (L): H 7.477 7.477 7.799 -0.322 RESID 22 (T): N 111.571 111.571 118.201 -6.630 RESID 22 (T): HA 4.361 4.361 4.477 -0.116 RESID 22 (T): CA 58.212 58.212 61.903 -3.691 RESID 22 (T): CB 68.233 68.233 69.996 -1.763 RESID 22 (T): H 8.341 8.341 8.183 0.158 RESID 23 (Y): N 122.008 122.008 119.959 2.049 RESID 23 (Y): HA 4.310 4.310 4.387 -0.077 RESID 23 (Y): CA 56.576 56.576 59.475 -2.899 RESID 23 (Y): CB 34.185 34.185 37.325 -3.140 RESID 23 (Y): H 8.587 8.587 8.782 -0.195 RESID 24 (R): N 114.767 114.767 116.572 -1.805 RESID 24 (R): HA 4.263 4.263 4.688 -0.425 RESID 24 (R): CA 53.096 53.096 55.544 -2.448 RESID 24 (R): CB 27.404 27.404 30.392 -2.988 RESID 24 (R): H 7.262 7.262 7.805 -0.543 RESID 25 (T): N 119.267 119.267 116.768 2.499 RESID 25 (T): HA 4.015 4.015 4.626 -0.611 RESID 25 (T): CA 62.247 62.247 61.074 1.173 RESID 25 (T): CB 65.785 65.785 70.872 -5.087 RESID 25 (T): H 7.348 7.348 7.617 -0.269 RESID 26 (S): N 124.341 124.341 115.554 8.787 RESID 26 (S): HA 4.861 4.861 5.006 -0.145 RESID 26 (S): CA 52.864 52.864 55.266 -2.402 RESID 26 (S): CB 61.783 61.783 64.771 -2.988 RESID 26 (S): H 8.319 8.319 8.058 0.261 RESID 27 (P): HA 4.010 4.010 4.390 -0.380 RESID 27 (P): CA 63.083 63.083 65.073 -1.990 RESID 28 (D): N 115.615 115.615 117.747 -2.132 RESID 28 (D): HA 4.376 4.376 4.431 -0.055 RESID 28 (D): CA 54.681 54.681 57.524 -2.843 RESID 28 (D): CB 38.252 38.252 40.744 -2.492 RESID 28 (D): H 8.020 8.020 8.539 -0.519 RESID 29 (T): N 118.079 118.079 117.222 0.857 RESID 29 (T): HA 3.902 3.902 4.231 -0.329 RESID 29 (T): CA 63.729 63.729 66.596 -2.867 RESID 29 (T): CB 65.634 65.634 68.919 -3.285 RESID 29 (T): H 7.766 7.766 7.393 0.373 RESID 30 (L): N 118.985 118.985 120.850 -1.865 RESID 30 (L): HA 4.053 4.053 4.243 -0.190 RESID 30 (L): CA 54.978 54.978 57.770 -2.792 RESID 30 (L): CB 39.831 39.831 40.984 -1.153 RESID 30 (L): H 7.495 7.495 8.402 -0.907 RESID 31 (R): N 119.245 119.245 120.077 -0.832 RESID 31 (R): HA 3.644 3.644 4.210 -0.566 RESID 31 (R): CA 58.356 58.356 58.468 -0.112 RESID 31 (R): H 8.583 8.583 7.689 0.894 RESID 32 (R): N 115.695 115.695 119.151 -3.456 RESID 32 (R): HA 4.072 4.072 4.134 -0.062 RESID 32 (R): CA 56.674 56.674 59.054 -2.380 RESID 32 (R): CB 27.558 27.558 29.659 -2.101 RESID 32 (R): H 7.707 7.707 7.680 0.027 RESID 33 (V): N 115.500 115.500 119.125 -3.625 RESID 33 (V): HA 3.892 3.892 3.893 -0.001 RESID 33 (V): CA 62.656 62.656 65.940 -3.284 RESID 33 (V): CB 29.556 29.556 32.121 -2.565 RESID 33 (V): H 7.739 7.739 8.312 -0.573 RESID 34 (F): N 116.290 116.290 116.553 -0.263 RESID 34 (F): HA 4.498 4.498 4.991 -0.493 RESID 34 (F): CA 60.028 60.028 59.432 0.596 RESID 34 (F): CB 36.192 36.192 40.733 -4.541 RESID 34 (F): H 8.253 8.253 7.731 0.522 RESID 35 (E): N 119.333 119.333 121.356 -2.023 RESID 35 (E): HA 5.035 5.035 4.105 0.930 RESID 35 (E): CA 54.982 54.982 59.239 -4.258 RESID 35 (E): CB 26.174 26.174 29.575 -3.401 RESID 35 (E): H 8.583 8.583 8.703 -0.120 RESID 36 (K): N 118.341 118.341 118.664 -0.323 RESID 36 (K): HA 3.892 3.892 4.145 -0.253 RESID 36 (K): CA 55.459 55.459 58.358 -2.899 RESID 36 (K): CB 29.224 29.224 31.769 -2.545 RESID 36 (K): H 6.871 6.871 7.962 -1.091 RESID 37 (Y): N 115.014 115.014 118.019 -3.005 RESID 37 (Y): HA 4.307 4.307 4.354 -0.047 RESID 37 (Y): CA 56.234 56.234 59.840 -3.606 RESID 37 (Y): CB 36.635 36.635 38.873 -2.239 RESID 37 (Y): H 7.611 7.611 7.749 -0.138 RESID 38 (G): N 104.741 104.741 106.011 -1.270 RESID 38 (G): CA 41.629 41.629 45.264 -3.635 RESID 38 (G): H 7.356 7.356 8.008 -0.652 RESID 39 (R): N 115.783 115.783 119.128 -3.345 RESID 39 (R): HA 4.368 4.368 4.601 -0.233 RESID 39 (R): CA 54.703 54.703 55.241 -0.538 RESID 39 (R): CB 27.852 27.852 32.726 -4.874 RESID 39 (R): H 7.990 7.990 8.105 -0.115 RESID 40 (V): N 130.246 130.246 117.612 12.634 RESID 40 (V): HA 3.699 3.699 3.707 -0.008 RESID 40 (V): CA 59.483 59.483 61.175 -1.692 RESID 40 (V): CB 30.299 30.299 35.257 -4.957 RESID 40 (V): H 8.846 8.846 8.402 0.444 RESID 41 (G): N 114.952 114.952 111.608 3.344 RESID 41 (G): CA 42.905 42.905 44.889 -1.984 RESID 41 (G): H 8.943 8.943 8.580 0.363 RESID 42 (D): N 115.344 115.344 118.090 -2.746 RESID 42 (D): HA 4.712 4.712 4.846 -0.134 RESID 42 (D): CA 52.514 52.514 53.738 -1.224 RESID 42 (D): H 7.224 7.224 7.513 -0.289 RESID 43 (V): N 122.703 122.703 123.062 -0.359 RESID 43 (V): HA 4.723 4.723 4.300 0.423 RESID 43 (V): CA 59.347 59.347 61.883 -2.536 RESID 43 (V): CB 32.582 32.582 33.457 -0.875 RESID 43 (V): H 7.551 7.551 8.214 -0.663 RESID 44 (Y): N 125.956 125.956 128.794 -2.838 RESID 44 (Y): HA 4.971 4.971 4.654 0.317 RESID 44 (Y): CA 53.306 53.306 57.711 -4.405 RESID 44 (Y): H 9.023 9.023 8.890 0.133 RESID 45 (I): N 129.856 129.856 122.050 7.806 RESID 45 (I): HA 4.256 4.256 4.238 0.018 RESID 45 (I): CA 55.398 55.398 57.567 -2.169 RESID 45 (I): CB 36.314 36.314 39.017 -2.703 RESID 45 (I): H 8.231 8.231 7.725 0.506 RESID 46 (P): HA 3.904 3.904 4.050 -0.146 RESID 46 (P): CA 59.641 59.641 63.118 -3.477 RESID 47 (R): H 8.593 8.593 8.056 0.537 RESID 48 (D): N 125.712 125.712 121.455 4.257 RESID 48 (D): HA 4.382 4.382 4.484 -0.102 RESID 48 (D): CA 52.459 52.459 54.006 -1.547 RESID 48 (D): CB 41.308 41.308 40.826 0.482 RESID 48 (D): H 8.948 8.948 8.426 0.522 RESID 49 (R): N 125.207 125.207 123.025 2.182 RESID 49 (R): HA 3.696 3.696 4.003 -0.307 RESID 49 (R): CA 55.614 55.614 57.403 -1.788 RESID 49 (R): H 8.688 8.688 8.751 -0.063 RESID 50 (Y): N 117.911 117.911 111.773 6.138 RESID 50 (Y): HA 4.594 4.594 4.914 -0.320 RESID 50 (Y): CA 56.766 56.766 56.842 -0.076 RESID 50 (Y): CB 36.187 36.187 39.452 -3.265 RESID 50 (Y): H 8.449 8.449 7.022 1.427 RESID 51 (T): N 110.450 110.450 111.960 -1.510 RESID 51 (T): HA 4.230 4.230 4.364 -0.134 RESID 51 (T): CA 59.620 59.620 61.559 -1.938 RESID 51 (T): CB 67.745 67.745 70.924 -3.179 RESID 51 (T): H 9.141 9.141 7.346 1.795 RESID 52 (K): N 113.570 113.570 119.028 -5.458 RESID 52 (K): HA 3.955 3.955 3.838 0.117 RESID 52 (K): CA 54.428 54.428 57.588 -3.160 RESID 52 (K): H 7.821 7.821 8.301 -0.480 RESID 53 (E): N 118.364 118.364 117.957 0.407 RESID 53 (E): HA 4.380 4.380 4.085 0.295 RESID 53 (E): CA 52.641 52.641 56.470 -3.829 RESID 53 (E): CB 28.841 28.841 29.688 -0.847 RESID 53 (E): H 7.714 7.714 7.617 0.098 RESID 54 (S): N 115.692 115.692 113.634 2.058 RESID 54 (S): CB 61.369 61.369 63.005 -1.637 RESID 54 (S): H 8.705 8.705 7.932 0.773 RESID 55 (R): N 122.170 122.170 120.802 1.368 RESID 55 (R): HA 4.317 4.317 4.538 -0.221 RESID 55 (R): CA 53.794 53.794 55.571 -1.777 RESID 55 (R): H 7.934 7.934 8.664 -0.730 RESID 56 (G): N 106.948 106.948 106.796 0.152 RESID 56 (G): CA 43.275 43.275 44.996 -1.722 RESID 56 (G): H 8.557 8.557 8.507 0.050 RESID 57 (F): N 113.487 113.487 113.143 0.344 RESID 57 (F): HA 5.592 5.592 5.025 0.567 RESID 57 (F): CA 51.911 51.911 55.363 -3.452 RESID 57 (F): CB 39.778 39.778 40.996 -1.218 RESID 57 (F): H 6.936 6.936 7.084 -0.148 RESID 58 (A): N 117.841 117.841 122.319 -4.478 RESID 58 (A): HA 4.748 4.748 4.536 0.212 RESID 58 (A): CA 46.535 46.535 50.982 -4.447 RESID 58 (A): CB 23.598 23.598 20.521 3.077 RESID 58 (A): H 8.848 8.848 8.373 0.475 RESID 59 (F): N 115.981 115.981 126.900 -10.919 RESID 59 (F): HA 5.673 5.673 4.861 0.812 RESID 59 (F): CA 53.862 53.862 58.198 -4.336 RESID 59 (F): CB 37.898 37.898 40.126 -2.228 RESID 59 (F): H 8.824 8.824 8.071 0.753 RESID 60 (V): N 123.120 123.120 122.996 0.124 RESID 60 (V): HA 4.304 4.304 4.636 -0.332 RESID 60 (V): CA 58.931 58.931 59.131 -0.200 RESID 60 (V): CB 31.429 31.429 35.786 -4.357 RESID 60 (V): H 8.581 8.581 7.682 0.899 RESID 61 (R): N 123.954 123.954 119.488 4.466 RESID 61 (R): HA 5.552 5.552 5.250 0.302 RESID 61 (R): CA 50.515 50.515 54.188 -3.672 RESID 61 (R): H 8.727 8.727 8.523 0.204 RESID 62 (F): N 121.921 121.921 123.798 -1.877 RESID 62 (F): HA 4.903 4.903 4.589 0.314 RESID 62 (F): CA 54.566 54.566 56.966 -2.400 RESID 62 (F): CB 39.886 39.886 42.297 -2.411 RESID 62 (F): H 9.127 9.127 8.585 0.542 RESID 63 (H): N 120.064 120.064 115.457 4.607 RESID 63 (H): HA 4.338 4.338 4.870 -0.532 RESID 63 (H): CA 57.261 57.261 55.747 1.514 RESID 63 (H): CB 27.288 27.288 31.664 -4.376 RESID 63 (H): H 7.982 7.982 8.914 -0.932 RESID 64 (D): N 119.665 119.665 122.247 -2.582 RESID 64 (D): HA 5.059 5.059 4.816 0.243 RESID 64 (D): CA 50.195 50.195 55.093 -4.898 RESID 64 (D): CB 41.098 41.098 41.512 -0.414 RESID 64 (D): H 9.096 9.096 8.551 0.545 RESID 65 (K): N 127.804 127.804 127.104 0.700 RESID 65 (K): HA 3.845 3.845 3.915 -0.070 RESID 65 (K): CA 57.396 57.396 59.363 -1.967 RESID 65 (K): CB 30.246 30.246 32.480 -2.234 RESID 65 (K): H 8.784 8.784 8.818 -0.034 RESID 66 (R): N 118.451 118.451 116.989 1.462 RESID 66 (R): HA 4.070 4.070 4.161 -0.091 RESID 66 (R): CA 56.139 56.139 58.939 -2.800 RESID 66 (R): CB 26.766 26.766 28.803 -2.038 RESID 66 (R): H 8.600 8.600 8.677 -0.077 RESID 67 (D): N 119.627 119.627 119.185 0.442 RESID 67 (D): HA 4.194 4.194 4.717 -0.523 RESID 67 (D): CA 54.233 54.233 56.280 -2.047 RESID 67 (D): CB 37.996 37.996 40.465 -2.469 RESID 67 (D): H 7.089 7.089 8.382 -1.293 RESID 68 (A): N 119.421 119.421 123.841 -4.420 RESID 68 (A): HA 2.964 2.964 3.545 -0.581 RESID 68 (A): CA 51.703 51.703 54.863 -3.160 RESID 68 (A): CB 15.668 15.668 18.505 -2.837 RESID 68 (A): H 6.832 6.832 7.647 -0.815 RESID 69 (E): N 117.506 117.506 117.243 0.263 RESID 69 (E): HA 3.658 3.658 3.965 -0.307 RESID 69 (E): CA 57.162 57.162 58.632 -1.470 RESID 69 (E): CB 26.425 26.425 29.403 -2.978 RESID 69 (E): H 8.011 8.011 8.019 -0.008 RESID 70 (D): N 120.487 120.487 121.055 -0.568 RESID 70 (D): HA 4.266 4.266 4.422 -0.156 RESID 70 (D): CA 54.488 54.488 56.948 -2.460 RESID 70 (D): CB 37.462 37.462 40.991 -3.529 RESID 70 (D): H 8.020 8.020 7.549 0.471 RESID 71 (A): N 122.179 122.179 120.599 1.580 RESID 71 (A): HA 2.775 2.775 3.213 -0.438 RESID 71 (A): CA 51.745 51.745 54.509 -2.764 RESID 71 (A): CB 17.208 17.208 18.234 -1.026 RESID 71 (A): H 8.118 8.118 7.405 0.713 RESID 72 (M): N 118.380 118.380 116.763 1.617 RESID 72 (M): HA 3.655 3.655 4.111 -0.456 RESID 72 (M): CA 57.188 57.188 58.892 -1.704 RESID 72 (M): CB 30.409 30.409 32.706 -2.297 RESID 72 (M): H 8.279 8.279 7.441 0.839 RESID 73 (D): N 117.030 117.030 118.891 -1.861 RESID 73 (D): HA 4.327 4.327 4.568 -0.241 RESID 73 (D): CA 54.059 54.059 55.545 -1.486 RESID 73 (D): CB 38.093 38.093 40.900 -2.807 RESID 73 (D): H 7.749 7.749 7.880 -0.131 RESID 74 (A): N 117.995 117.995 119.504 -1.509 RESID 74 (A): HA 4.124 4.124 4.630 -0.506 RESID 74 (A): CA 51.334 51.334 52.798 -1.464 RESID 74 (A): CB 17.659 17.659 20.398 -2.739 RESID 74 (A): H 7.347 7.347 7.497 -0.150 RESID 75 (M): N 112.202 112.202 116.690 -4.488 RESID 75 (M): HA 4.742 4.742 4.564 0.178 RESID 75 (M): CA 50.546 50.546 55.727 -5.181 RESID 75 (M): H 8.057 8.057 7.677 0.380 RESID 76 (D): N 120.043 120.043 120.995 -0.952 RESID 76 (D): HA 4.386 4.386 4.448 -0.062 RESID 76 (D): CA 54.945 54.945 56.523 -1.578 RESID 76 (D): CB 38.604 38.604 41.169 -2.565 RESID 76 (D): H 7.825 7.825 7.656 0.169 RESID 77 (G): N 117.743 117.743 112.356 5.387 RESID 77 (G): CA 43.016 43.016 45.720 -2.704 RESID 77 (G): H 8.636 8.636 8.285 0.351 RESID 78 (A): N 123.755 123.755 123.079 0.676 RESID 78 (A): HA 4.319 4.319 4.444 -0.125 RESID 78 (A): CA 49.036 49.036 51.428 -2.392 RESID 78 (A): CB 17.448 17.448 18.549 -1.101 RESID 78 (A): H 7.909 7.909 7.784 0.125 RESID 79 (V): N 118.703 118.703 119.782 -1.079 RESID 79 (V): HA 4.613 4.613 3.952 0.661 RESID 79 (V): CB 29.572 29.572 32.606 -3.034 RESID 79 (V): H 8.083 8.083 7.438 0.645 RESID 80 (L): N 129.473 129.473 117.093 12.380 RESID 80 (L): HA 4.543 4.543 4.655 -0.112 RESID 80 (L): CA 51.942 51.942 55.800 -3.858 RESID 80 (L): CB 42.585 42.585 43.190 -0.605 RESID 80 (L): H 8.895 8.895 8.566 0.329 RESID 81 (D): N 129.660 129.660 119.841 9.819 RESID 81 (D): HA 4.229 4.229 4.759 -0.530 RESID 81 (D): CA 52.252 52.252 54.188 -1.936 RESID 81 (D): CB 37.272 37.272 42.103 -4.831 RESID 81 (D): H 9.428 9.428 8.112 1.316 RESID 82 (G): N 100.557 100.557 106.976 -6.419 RESID 82 (G): CA 42.881 42.881 44.897 -2.015 RESID 82 (G): H 7.978 7.978 8.016 -0.038 RESID 83 (R): N 120.104 120.104 118.328 1.776 RESID 83 (R): HA 4.550 4.550 4.537 0.013 RESID 83 (R): CA 51.106 51.106 55.359 -4.253 RESID 83 (R): CB 30.645 30.645 31.784 -1.139 RESID 83 (R): H 7.493 7.493 7.487 0.006 RESID 84 (E): N 121.206 121.206 118.146 3.060 RESID 84 (E): HA 4.303 4.303 4.614 -0.311 RESID 84 (E): CA 53.429 53.429 56.410 -2.981 RESID 84 (E): CB 27.126 27.126 32.233 -5.107 RESID 84 (E): H 8.352 8.352 8.644 -0.292 RESID 85 (L): N 127.970 127.970 118.992 8.978 RESID 85 (L): HA 4.562 4.562 4.886 -0.324 RESID 85 (L): CA 52.523 52.523 53.334 -0.811 RESID 85 (L): CB 40.811 40.811 45.363 -4.552 RESID 85 (L): H 9.349 9.349 7.784 1.565 RESID 86 (R): N 121.001 121.001 119.675 1.326 RESID 86 (R): HA 5.174 5.174 5.077 0.097 RESID 86 (R): CA 51.595 51.595 54.535 -2.940 RESID 86 (R): CB 29.692 29.692 32.915 -3.223 RESID 86 (R): H 7.512 7.512 8.222 -0.710 RESID 87 (V): N 125.999 125.999 123.861 2.138 RESID 87 (V): HA 4.938 4.938 4.938 0.000 RESID 87 (V): CA 58.766 58.766 61.166 -2.400 RESID 87 (V): H 9.437 9.437 9.001 0.436 RESID 88 (Q): N 121.684 121.684 125.065 -3.381 RESID 88 (Q): HA 4.969 4.969 4.621 0.348 RESID 88 (Q): CA 50.899 50.899 54.186 -3.287 RESID 88 (Q): CB 31.157 31.157 33.208 -2.051 RESID 88 (Q): H 8.301 8.301 8.538 -0.237 RESID 89 (M): N 121.937 121.937 120.564 1.373 RESID 89 (M): HA 4.529 4.529 4.423 0.106 RESID 89 (M): CA 53.328 53.328 55.249 -1.921 RESID 89 (M): CB 28.750 28.750 32.427 -3.677 RESID 89 (M): H 8.714 8.714 8.806 -0.092 RESID 90 (A): N 126.984 126.984 127.859 -0.875 RESID 90 (A): HA 4.417 4.417 4.264 0.153 RESID 90 (A): CA 49.803 49.803 52.751 -2.947 RESID 90 (A): CB 15.252 15.252 19.752 -4.500 RESID 90 (A): H 8.437 8.437 8.321 0.116 RESID 91 (R): H 9.886 9.886 8.785 1.101 RESID 93 (G): CA 41.736 41.736 44.056 -2.320 RESID 94 (R): N 120.921 120.921 120.408 0.513 RESID 94 (R): H 8.245 8.245 8.495 -0.250 RESID 95 (P): HA 4.593 4.593 4.563 0.030 RESID 95 (P): CA 58.989 58.989 62.479 -3.490 RESID 96 (P): HA 4.317 4.317 4.428 -0.111 RESID 96 (P): CA 60.395 60.395 64.046 -3.651 RESID 96 (P): CB 29.261 29.261 32.479 -3.218 RESID 97 (D): N 119.855 119.855 118.330 1.525 RESID 97 (D): HA 4.492 4.492 4.617 -0.125 RESID 97 (D): CA 51.415 51.415 53.001 -1.586 RESID 97 (D): CB 38.553 38.553 42.591 -4.038 RESID 97 (D): H 8.196 8.196 7.553 0.643 RESID 98 (S): N 116.150 116.150 118.122 -1.972 RESID 98 (S): HA 4.286 4.286 4.393 -0.107 RESID 98 (S): CA 55.729 55.729 58.764 -3.035 RESID 98 (S): CB 61.088 61.088 62.127 -1.039 RESID 98 (S): H 8.070 8.070 8.651 -0.581 RESID 99 (H): N 119.771 119.771 125.353 -5.582 RESID 99 (H): CB 27.067 27.067 28.700 -1.633 RESID 99 (H): H 8.322 8.322 8.345 -0.023 N HA C CA CB H RESID 3 (Y): -0.033 0.375 ----- ----- -2.248 -0.538 RESID 4 (G): 1.774 ----- ----- ----- ----- -0.065 RESID 5 (R): 1.336 -0.116 ----- -3.917 ----- 0.310 RESID 6 (P): ----- -0.607 ----- -3.169 ----- ----- RESID 7 (P): ----- -0.358 ----- -3.336 ----- ----- RESID 8 (P): ----- -0.420 ----- -2.468 -4.297 ----- RESID 9 (D): 3.381 -0.191 ----- -2.055 -3.402 0.098 RESID 10 (V): 0.712 0.279 ----- -5.509 -2.495 -0.207 RESID 11 (E): 2.722 -0.226 ----- -1.416 -2.873 -0.336 RESID 12 (G): 1.897 ----- ----- -2.669 ----- 0.192 RESID 13 (M): 0.467 -0.353 ----- ----- -2.971 -0.022 RESID 14 (T): 2.490 0.426 ----- -5.111 -1.198 0.311 RESID 15 (S): 10.380 0.885 ----- ----- -0.003 1.074 RESID 16 (L): 3.711 0.864 ----- -5.159 -1.184 2.086 RESID 17 (K): -3.419 -0.218 ----- -2.305 -2.599 0.963 RESID 18 (V): 7.159 -0.171 ----- -2.034 -4.357 1.556 RESID 19 (D): 4.507 0.294 ----- -2.516 -1.611 0.202 RESID 20 (N): -2.439 0.092 ----- -2.699 -2.566 -0.267 RESID 21 (L): -3.182 0.148 ----- -4.977 -0.857 -0.322 RESID 22 (T): -6.630 -0.116 ----- -3.691 -1.763 0.158 RESID 23 (Y): 2.049 -0.077 ----- -2.899 -3.140 -0.195 RESID 24 (R): -1.805 -0.425 ----- -2.448 -2.988 -0.543 RESID 25 (T): 2.499 -0.611 ----- 1.173 -5.087 -0.269 RESID 26 (S): 8.787 -0.145 ----- -2.402 -2.988 0.261 RESID 27 (P): ----- -0.380 ----- -1.990 ----- ----- RESID 28 (D): -2.132 -0.055 ----- -2.843 -2.492 -0.519 RESID 29 (T): 0.857 -0.329 ----- -2.867 -3.285 0.373 RESID 30 (L): -1.865 -0.190 ----- -2.792 -1.153 -0.907 RESID 31 (R): -0.832 -0.566 ----- -0.112 ----- 0.894 RESID 32 (R): -3.456 -0.062 ----- -2.380 -2.101 0.027 RESID 33 (V): -3.625 -0.001 ----- -3.284 -2.565 -0.573 RESID 34 (F): -0.263 -0.493 ----- 0.596 -4.541 0.522 RESID 35 (E): -2.023 0.930 ----- -4.258 -3.401 -0.120 RESID 36 (K): -0.323 -0.253 ----- -2.899 -2.545 -1.091 RESID 37 (Y): -3.005 -0.047 ----- -3.606 -2.239 -0.138 RESID 38 (G): -1.270 ----- ----- -3.635 ----- -0.652 RESID 39 (R): -3.345 -0.233 ----- -0.538 -4.874 -0.115 RESID 40 (V): 12.634 -0.008 ----- -1.692 -4.957 0.444 RESID 41 (G): 3.344 ----- ----- -1.984 ----- 0.363 RESID 42 (D): -2.746 -0.134 ----- -1.224 ----- -0.289 RESID 43 (V): -0.359 0.423 ----- -2.536 -0.875 -0.663 RESID 44 (Y): -2.838 0.317 ----- -4.405 ----- 0.133 RESID 45 (I): 7.806 0.018 ----- -2.169 -2.703 0.506 RESID 46 (P): ----- -0.146 ----- -3.477 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.537 RESID 48 (D): 4.257 -0.102 ----- -1.547 0.482 0.522 RESID 49 (R): 2.182 -0.307 ----- -1.788 ----- -0.063 RESID 50 (Y): 6.138 -0.320 ----- -0.076 -3.265 1.427 RESID 51 (T): -1.510 -0.134 ----- -1.938 -3.179 1.795 RESID 52 (K): -5.458 0.117 ----- -3.160 ----- -0.480 RESID 53 (E): 0.407 0.295 ----- -3.829 -0.847 0.098 RESID 54 (S): 2.058 ----- ----- ----- -1.637 0.773 RESID 55 (R): 1.368 -0.221 ----- -1.777 ----- -0.730 RESID 56 (G): 0.152 ----- ----- -1.722 ----- 0.050 RESID 57 (F): 0.344 0.567 ----- -3.452 -1.218 -0.148 RESID 58 (A): -4.478 0.212 ----- -4.447 3.077 0.475 RESID 59 (F): -10.919 0.812 ----- -4.336 -2.228 0.753 RESID 60 (V): 0.124 -0.332 ----- -0.200 -4.357 0.899 RESID 61 (R): 4.466 0.302 ----- -3.672 ----- 0.204 RESID 62 (F): -1.877 0.314 ----- -2.400 -2.411 0.542 RESID 63 (H): 4.607 -0.532 ----- 1.514 -4.376 -0.932 RESID 64 (D): -2.582 0.243 ----- -4.898 -0.414 0.545 RESID 65 (K): 0.700 -0.070 ----- -1.967 -2.234 -0.034 RESID 66 (R): 1.462 -0.091 ----- -2.800 -2.038 -0.077 RESID 67 (D): 0.442 -0.523 ----- -2.047 -2.469 -1.293 RESID 68 (A): -4.420 -0.581 ----- -3.160 -2.837 -0.815 RESID 69 (E): 0.263 -0.307 ----- -1.470 -2.978 -0.008 RESID 70 (D): -0.568 -0.156 ----- -2.460 -3.529 0.471 RESID 71 (A): 1.580 -0.438 ----- -2.764 -1.026 0.713 RESID 72 (M): 1.617 -0.456 ----- -1.704 -2.297 0.839 RESID 73 (D): -1.861 -0.241 ----- -1.486 -2.807 -0.131 RESID 74 (A): -1.509 -0.506 ----- -1.464 -2.739 -0.150 RESID 75 (M): -4.488 0.178 ----- -5.181 ----- 0.380 RESID 76 (D): -0.952 -0.062 ----- -1.578 -2.565 0.169 RESID 77 (G): 5.387 ----- ----- -2.704 ----- 0.351 RESID 78 (A): 0.676 -0.125 ----- -2.392 -1.101 0.125 RESID 79 (V): -1.079 0.661 ----- ----- -3.034 0.645 RESID 80 (L): 12.380 -0.112 ----- -3.858 -0.605 0.329 RESID 81 (D): 9.819 -0.530 ----- -1.936 -4.831 1.316 RESID 82 (G): -6.419 ----- ----- -2.015 ----- -0.038 RESID 83 (R): 1.776 0.013 ----- -4.253 -1.139 0.006 RESID 84 (E): 3.060 -0.311 ----- -2.981 -5.107 -0.292 RESID 85 (L): 8.978 -0.324 ----- -0.811 -4.552 1.565 RESID 86 (R): 1.326 0.097 ----- -2.940 -3.223 -0.710 RESID 87 (V): 2.138 0.000 ----- -2.400 ----- 0.436 RESID 88 (Q): -3.381 0.348 ----- -3.287 -2.051 -0.237 RESID 89 (M): 1.373 0.106 ----- -1.921 -3.677 -0.092 RESID 90 (A): -0.875 0.153 ----- -2.947 -4.500 0.116 RESID 91 (R): ----- ----- ----- ----- ----- 1.101 RESID 93 (G): ----- ----- ----- -2.320 ----- ----- RESID 94 (R): 0.513 ----- ----- ----- ----- -0.250 RESID 95 (P): ----- 0.030 ----- -3.490 ----- ----- RESID 96 (P): ----- -0.111 ----- -3.651 -3.218 ----- RESID 97 (D): 1.525 -0.125 ----- -1.586 -4.038 0.643 RESID 98 (S): -1.972 -0.107 ----- -3.035 -1.039 -0.581 RESID 99 (H): -5.582 ----- ----- ----- -1.633 -0.023 DATA CS_STAT_INFO N RMS: 4.178 ppm Count: 87 Average Difference: -0.644 +/- 4.152 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 100 Average Difference: 0.040 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.900 ppm Count: 87 Average Difference: 2.571 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 2.934 ppm Count: 71 Average Difference: 2.551 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 89 Average Difference: -0.148 +/- 0.638 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 116.942 -0.577 RESID 2 (S): HA 4.398 4.398 4.785 -0.387 RESID 2 (S): CA 55.706 55.706 57.226 -1.520 RESID 2 (S): CB 61.260 61.260 64.561 -3.301 RESID 2 (S): H 8.112 8.112 8.214 -0.102 RESID 3 (Y): N 121.885 121.885 120.022 1.863 RESID 3 (Y): HA 4.634 4.634 4.264 0.370 RESID 3 (Y): CB 36.183 36.183 38.557 -2.374 RESID 3 (Y): H 8.155 8.155 8.696 -0.541 RESID 4 (G): N 109.771 109.771 106.850 2.921 RESID 4 (G): H 8.332 8.332 7.929 0.403 RESID 5 (R): N 121.087 121.087 117.346 3.741 RESID 5 (R): HA 4.541 4.541 3.936 0.605 RESID 5 (R): CA 51.195 51.195 56.179 -4.984 RESID 5 (R): H 8.224 8.224 8.347 -0.123 RESID 6 (P): HA 4.239 4.239 4.621 -0.382 RESID 6 (P): CA 58.394 58.394 61.892 -3.498 RESID 7 (P): HA 4.384 4.384 4.699 -0.315 RESID 7 (P): CA 58.572 58.572 62.057 -3.485 RESID 8 (P): HA 4.273 4.273 4.659 -0.386 RESID 8 (P): CA 60.131 60.131 62.679 -2.548 RESID 8 (P): CB 29.097 29.097 33.417 -4.320 RESID 9 (D): N 119.118 119.118 116.378 2.740 RESID 9 (D): HA 4.512 4.512 4.899 -0.387 RESID 9 (D): CA 51.541 51.541 53.689 -2.148 RESID 9 (D): CB 37.499 37.499 40.905 -3.406 RESID 9 (D): H 8.425 8.425 8.592 -0.167 RESID 10 (V): N 118.278 118.278 115.944 2.334 RESID 10 (V): HA 4.206 4.206 3.925 0.281 RESID 10 (V): CA 59.163 59.163 64.491 -5.328 RESID 10 (V): CB 28.998 28.998 31.924 -2.926 RESID 10 (V): H 7.882 7.882 7.990 -0.108 RESID 11 (E): N 123.222 123.222 120.182 3.040 RESID 11 (E): HA 4.048 4.048 4.220 -0.172 RESID 11 (E): CA 55.847 55.847 56.982 -1.135 RESID 11 (E): CB 26.447 26.447 28.735 -2.288 RESID 11 (E): H 8.328 8.328 8.571 -0.243 RESID 12 (G): N 108.993 108.993 108.813 0.180 RESID 12 (G): CA 42.699 42.699 45.304 -2.605 RESID 12 (G): H 8.361 8.361 8.049 0.312 RESID 13 (M): N 118.074 118.074 117.493 0.581 RESID 13 (M): HA 4.584 4.584 5.024 -0.440 RESID 13 (M): CB 31.447 31.447 34.840 -3.393 RESID 13 (M): H 7.493 7.493 7.431 0.062 RESID 14 (T): N 118.968 118.968 117.053 1.915 RESID 14 (T): HA 4.534 4.534 4.101 0.433 RESID 14 (T): CA 60.656 60.656 65.333 -4.677 RESID 14 (T): CB 67.544 67.544 68.870 -1.326 RESID 14 (T): H 8.993 8.993 8.684 0.309 RESID 15 (S): N 123.365 123.365 114.453 8.912 RESID 15 (S): HA 5.017 5.017 4.151 0.866 RESID 15 (S): CB 61.787 61.787 61.704 0.083 RESID 15 (S): H 9.097 9.097 7.965 1.132 RESID 16 (L): N 124.488 124.488 121.345 3.143 RESID 16 (L): HA 5.008 5.008 4.131 0.877 RESID 16 (L): CA 50.359 50.359 55.940 -5.581 RESID 16 (L): CB 41.102 41.102 43.341 -2.239 RESID 16 (L): H 9.495 9.495 7.489 2.006 RESID 17 (K): N 123.276 123.276 117.302 5.974 RESID 17 (K): HA 4.881 4.881 5.191 -0.310 RESID 17 (K): CA 52.425 52.425 54.344 -1.919 RESID 17 (K): CB 32.331 32.331 36.338 -4.007 RESID 17 (K): H 9.239 9.239 8.797 0.442 RESID 18 (V): N 130.086 130.086 119.730 10.356 RESID 18 (V): HA 4.774 4.774 4.616 0.158 RESID 18 (V): CA 58.226 58.226 61.091 -2.865 RESID 18 (V): CB 30.922 30.922 35.415 -4.493 RESID 18 (V): H 9.136 9.136 7.607 1.529 RESID 19 (D): N 125.621 125.621 122.829 2.792 RESID 19 (D): HA 5.178 5.178 5.091 0.087 RESID 19 (D): CA 50.614 50.614 52.951 -2.337 RESID 19 (D): CB 42.547 42.547 45.355 -2.808 RESID 19 (D): H 9.312 9.312 8.707 0.605 RESID 20 (N): N 112.496 112.496 115.261 -2.765 RESID 20 (N): HA 4.477 4.477 4.463 0.014 RESID 20 (N): CA 51.016 51.016 53.698 -2.682 RESID 20 (N): CB 34.619 34.619 37.673 -3.054 RESID 20 (N): H 8.438 8.438 8.687 -0.249 RESID 21 (L): N 114.844 114.844 119.632 -4.788 RESID 21 (L): HA 4.363 4.363 4.186 0.177 RESID 21 (L): CA 51.007 51.007 55.734 -4.727 RESID 21 (L): CB 41.016 41.016 40.648 0.368 RESID 21 (L): H 7.477 7.477 7.737 -0.260 RESID 22 (T): N 111.571 111.571 118.939 -7.368 RESID 22 (T): HA 4.361 4.361 4.338 0.023 RESID 22 (T): CA 58.212 58.212 62.725 -4.513 RESID 22 (T): CB 68.233 68.233 69.736 -1.503 RESID 22 (T): H 8.341 8.341 7.880 0.461 RESID 23 (Y): N 122.008 122.008 119.510 2.498 RESID 23 (Y): HA 4.310 4.310 4.411 -0.101 RESID 23 (Y): CA 56.576 56.576 59.613 -3.037 RESID 23 (Y): CB 34.185 34.185 37.460 -3.275 RESID 23 (Y): H 8.587 8.587 8.837 -0.250 RESID 24 (R): N 114.767 114.767 116.649 -1.882 RESID 24 (R): HA 4.263 4.263 4.702 -0.439 RESID 24 (R): CA 53.096 53.096 55.596 -2.500 RESID 24 (R): CB 27.404 27.404 30.523 -3.119 RESID 24 (R): H 7.262 7.262 7.819 -0.557 RESID 25 (T): N 119.267 119.267 117.057 2.210 RESID 25 (T): HA 4.015 4.015 4.702 -0.687 RESID 25 (T): CA 62.247 62.247 60.972 1.275 RESID 25 (T): CB 65.785 65.785 70.725 -4.940 RESID 25 (T): H 7.348 7.348 7.740 -0.392 RESID 26 (S): N 124.341 124.341 114.538 9.803 RESID 26 (S): HA 4.861 4.861 4.979 -0.118 RESID 26 (S): CA 52.864 52.864 54.869 -2.005 RESID 26 (S): CB 61.783 61.783 65.072 -3.289 RESID 26 (S): H 8.319 8.319 8.173 0.146 RESID 27 (P): HA 4.010 4.010 4.389 -0.379 RESID 27 (P): CA 63.083 63.083 65.079 -1.996 RESID 28 (D): N 115.615 115.615 118.015 -2.400 RESID 28 (D): HA 4.376 4.376 4.427 -0.051 RESID 28 (D): CA 54.681 54.681 58.124 -3.443 RESID 28 (D): CB 38.252 38.252 40.352 -2.100 RESID 28 (D): H 8.020 8.020 8.621 -0.601 RESID 29 (T): N 118.079 118.079 117.162 0.917 RESID 29 (T): HA 3.902 3.902 4.184 -0.282 RESID 29 (T): CA 63.729 63.729 66.260 -2.531 RESID 29 (T): CB 65.634 65.634 68.832 -3.198 RESID 29 (T): H 7.766 7.766 7.468 0.298 RESID 30 (L): N 118.985 118.985 120.819 -1.834 RESID 30 (L): HA 4.053 4.053 4.214 -0.161 RESID 30 (L): CA 54.978 54.978 57.740 -2.763 RESID 30 (L): CB 39.831 39.831 40.909 -1.078 RESID 30 (L): H 7.495 7.495 8.142 -0.647 RESID 31 (R): N 119.245 119.245 120.078 -0.833 RESID 31 (R): HA 3.644 3.644 4.166 -0.522 RESID 31 (R): CA 58.356 58.356 58.490 -0.134 RESID 31 (R): H 8.583 8.583 7.775 0.808 RESID 32 (R): N 115.695 115.695 118.582 -2.887 RESID 32 (R): HA 4.072 4.072 4.185 -0.113 RESID 32 (R): CA 56.674 56.674 58.846 -2.172 RESID 32 (R): CB 27.558 27.558 29.582 -2.024 RESID 32 (R): H 7.707 7.707 7.586 0.121 RESID 33 (V): N 115.500 115.500 119.014 -3.514 RESID 33 (V): HA 3.892 3.892 3.889 0.003 RESID 33 (V): CA 62.656 62.656 65.359 -2.703 RESID 33 (V): CB 29.556 29.556 32.317 -2.761 RESID 33 (V): H 7.739 7.739 8.135 -0.396 RESID 34 (F): N 116.290 116.290 116.547 -0.257 RESID 34 (F): HA 4.498 4.498 5.004 -0.506 RESID 34 (F): CA 60.028 60.028 59.155 0.873 RESID 34 (F): CB 36.192 36.192 40.758 -4.566 RESID 34 (F): H 8.253 8.253 7.711 0.542 RESID 35 (E): N 119.333 119.333 120.740 -1.407 RESID 35 (E): HA 5.035 5.035 4.061 0.974 RESID 35 (E): CA 54.982 54.982 59.047 -4.066 RESID 35 (E): CB 26.174 26.174 29.761 -3.587 RESID 35 (E): H 8.583 8.583 8.536 0.047 RESID 36 (K): N 118.341 118.341 118.746 -0.405 RESID 36 (K): HA 3.892 3.892 4.110 -0.218 RESID 36 (K): CA 55.459 55.459 58.403 -2.943 RESID 36 (K): CB 29.224 29.224 31.765 -2.541 RESID 36 (K): H 6.871 6.871 8.130 -1.259 RESID 37 (Y): N 115.014 115.014 117.966 -2.952 RESID 37 (Y): HA 4.307 4.307 4.377 -0.070 RESID 37 (Y): CA 56.234 56.234 59.777 -3.543 RESID 37 (Y): CB 36.635 36.635 38.913 -2.277 RESID 37 (Y): H 7.611 7.611 7.773 -0.162 RESID 38 (G): N 104.741 104.741 106.012 -1.271 RESID 38 (G): CA 41.629 41.629 45.344 -3.715 RESID 38 (G): H 7.356 7.356 7.982 -0.626 RESID 39 (R): N 115.783 115.783 119.336 -3.553 RESID 39 (R): HA 4.368 4.368 4.605 -0.237 RESID 39 (R): CA 54.703 54.703 54.986 -0.283 RESID 39 (R): CB 27.852 27.852 32.933 -5.081 RESID 39 (R): H 7.990 7.990 8.164 -0.174 RESID 40 (V): N 130.246 130.246 118.698 11.548 RESID 40 (V): HA 3.699 3.699 3.871 -0.172 RESID 40 (V): CA 59.483 59.483 60.673 -1.190 RESID 40 (V): CB 30.299 30.299 35.075 -4.776 RESID 40 (V): H 8.846 8.846 8.463 0.383 RESID 41 (G): N 114.952 114.952 111.741 3.211 RESID 41 (G): CA 42.905 42.905 44.792 -1.887 RESID 41 (G): H 8.943 8.943 8.619 0.324 RESID 42 (D): N 115.344 115.344 118.428 -3.084 RESID 42 (D): HA 4.712 4.712 4.701 0.011 RESID 42 (D): CA 52.514 52.514 53.247 -0.733 RESID 42 (D): H 7.224 7.224 7.450 -0.226 RESID 43 (V): N 122.703 122.703 121.033 1.670 RESID 43 (V): HA 4.723 4.723 4.174 0.549 RESID 43 (V): CA 59.347 59.347 61.659 -2.312 RESID 43 (V): CB 32.582 32.582 34.822 -2.240 RESID 43 (V): H 7.551 7.551 8.089 -0.538 RESID 44 (Y): N 125.956 125.956 127.168 -1.212 RESID 44 (Y): HA 4.971 4.971 4.645 0.326 RESID 44 (Y): CA 53.306 53.306 57.489 -4.183 RESID 44 (Y): H 9.023 9.023 8.313 0.710 RESID 45 (I): N 129.856 129.856 122.166 7.690 RESID 45 (I): HA 4.256 4.256 4.243 0.013 RESID 45 (I): CA 55.398 55.398 58.663 -3.265 RESID 45 (I): CB 36.314 36.314 38.445 -2.131 RESID 45 (I): H 8.231 8.231 8.434 -0.203 RESID 46 (P): HA 3.904 3.904 4.257 -0.353 RESID 46 (P): CA 59.641 59.641 62.766 -3.125 RESID 47 (R): H 8.593 8.593 8.107 0.486 RESID 48 (D): N 125.712 125.712 117.438 8.274 RESID 48 (D): HA 4.382 4.382 4.577 -0.195 RESID 48 (D): CA 52.459 52.459 53.522 -1.063 RESID 48 (D): CB 41.308 41.308 42.680 -1.372 RESID 48 (D): H 8.948 8.948 7.922 1.026 RESID 49 (R): N 125.207 125.207 123.186 2.021 RESID 49 (R): HA 3.696 3.696 3.949 -0.253 RESID 49 (R): CA 55.614 55.614 57.746 -2.132 RESID 49 (R): H 8.688 8.688 8.542 0.146 RESID 50 (Y): N 117.911 117.911 111.555 6.356 RESID 50 (Y): HA 4.594 4.594 4.918 -0.324 RESID 50 (Y): CA 56.766 56.766 56.997 -0.231 RESID 50 (Y): CB 36.187 36.187 38.706 -2.518 RESID 50 (Y): H 8.449 8.449 6.983 1.466 RESID 51 (T): N 110.450 110.450 112.221 -1.771 RESID 51 (T): HA 4.230 4.230 4.485 -0.255 RESID 51 (T): CA 59.620 59.620 61.901 -2.281 RESID 51 (T): CB 67.745 67.745 70.918 -3.173 RESID 51 (T): H 9.141 9.141 7.503 1.638 RESID 52 (K): N 113.570 113.570 119.045 -5.475 RESID 52 (K): HA 3.955 3.955 3.711 0.244 RESID 52 (K): CA 54.428 54.428 57.784 -3.356 RESID 52 (K): H 7.821 7.821 8.336 -0.515 RESID 53 (E): N 118.364 118.364 117.552 0.812 RESID 53 (E): HA 4.380 4.380 4.123 0.257 RESID 53 (E): CA 52.641 52.641 58.060 -5.419 RESID 53 (E): CB 28.841 28.841 29.337 -0.496 RESID 53 (E): H 7.714 7.714 7.593 0.121 RESID 54 (S): N 115.692 115.692 113.929 1.763 RESID 54 (S): CB 61.369 61.369 63.262 -1.893 RESID 54 (S): H 8.705 8.705 7.727 0.978 RESID 55 (R): N 122.170 122.170 121.508 0.662 RESID 55 (R): HA 4.317 4.317 4.010 0.307 RESID 55 (R): CA 53.794 53.794 56.166 -2.372 RESID 55 (R): H 7.934 7.934 7.515 0.419 RESID 56 (G): N 106.948 106.948 104.775 2.173 RESID 56 (G): CA 43.275 43.275 45.635 -2.360 RESID 56 (G): H 8.557 8.557 8.232 0.325 RESID 57 (F): N 113.487 113.487 113.966 -0.479 RESID 57 (F): HA 5.592 5.592 4.901 0.691 RESID 57 (F): CA 51.911 51.911 54.774 -2.863 RESID 57 (F): CB 39.778 39.778 40.886 -1.108 RESID 57 (F): H 6.936 6.936 7.175 -0.239 RESID 58 (A): N 117.841 117.841 122.007 -4.166 RESID 58 (A): HA 4.748 4.748 4.522 0.226 RESID 58 (A): CA 46.535 46.535 51.197 -4.662 RESID 58 (A): CB 23.598 23.598 20.669 2.929 RESID 58 (A): H 8.848 8.848 8.287 0.561 RESID 59 (F): N 115.981 115.981 126.992 -11.011 RESID 59 (F): HA 5.673 5.673 4.691 0.982 RESID 59 (F): CA 53.862 53.862 58.640 -4.778 RESID 59 (F): CB 37.898 37.898 39.739 -1.841 RESID 59 (F): H 8.824 8.824 8.109 0.715 RESID 60 (V): N 123.120 123.120 123.451 -0.331 RESID 60 (V): HA 4.304 4.304 4.317 -0.013 RESID 60 (V): CA 58.931 58.931 59.359 -0.428 RESID 60 (V): CB 31.429 31.429 35.115 -3.687 RESID 60 (V): H 8.581 8.581 7.658 0.923 RESID 61 (R): N 123.954 123.954 117.889 6.065 RESID 61 (R): HA 5.552 5.552 5.108 0.444 RESID 61 (R): CA 50.515 50.515 54.373 -3.858 RESID 61 (R): H 8.727 8.727 8.315 0.412 RESID 62 (F): N 121.921 121.921 120.544 1.377 RESID 62 (F): HA 4.903 4.903 4.645 0.258 RESID 62 (F): CA 54.566 54.566 56.294 -1.728 RESID 62 (F): CB 39.886 39.886 43.129 -3.243 RESID 62 (F): H 9.127 9.127 8.250 0.877 RESID 63 (H): N 120.064 120.064 115.241 4.823 RESID 63 (H): HA 4.338 4.338 4.834 -0.496 RESID 63 (H): CA 57.261 57.261 56.225 1.036 RESID 63 (H): CB 27.288 27.288 31.770 -4.482 RESID 63 (H): H 7.982 7.982 8.997 -1.015 RESID 64 (D): N 119.665 119.665 122.105 -2.440 RESID 64 (D): HA 5.059 5.059 4.844 0.215 RESID 64 (D): CA 50.195 50.195 55.155 -4.960 RESID 64 (D): CB 41.098 41.098 41.907 -0.809 RESID 64 (D): H 9.096 9.096 8.489 0.607 RESID 65 (K): N 127.804 127.804 127.241 0.563 RESID 65 (K): HA 3.845 3.845 3.908 -0.063 RESID 65 (K): CA 57.396 57.396 59.462 -2.066 RESID 65 (K): CB 30.246 30.246 32.397 -2.151 RESID 65 (K): H 8.784 8.784 8.884 -0.100 RESID 66 (R): N 118.451 118.451 117.511 0.940 RESID 66 (R): HA 4.070 4.070 4.112 -0.042 RESID 66 (R): CA 56.139 56.139 59.066 -2.927 RESID 66 (R): CB 26.766 26.766 28.662 -1.896 RESID 66 (R): H 8.600 8.600 8.713 -0.113 RESID 67 (D): N 119.627 119.627 118.473 1.154 RESID 67 (D): HA 4.194 4.194 4.714 -0.520 RESID 67 (D): CA 54.233 54.233 56.607 -2.374 RESID 67 (D): CB 37.996 37.996 40.506 -2.510 RESID 67 (D): H 7.089 7.089 8.666 -1.577 RESID 68 (A): N 119.421 119.421 123.540 -4.119 RESID 68 (A): HA 2.964 2.964 3.463 -0.499 RESID 68 (A): CA 51.703 51.703 54.760 -3.057 RESID 68 (A): CB 15.668 15.668 18.883 -3.215 RESID 68 (A): H 6.832 6.832 7.646 -0.814 RESID 69 (E): N 117.506 117.506 117.665 -0.159 RESID 69 (E): HA 3.658 3.658 3.923 -0.265 RESID 69 (E): CA 57.162 57.162 58.817 -1.655 RESID 69 (E): CB 26.425 26.425 29.372 -2.947 RESID 69 (E): H 8.011 8.011 8.478 -0.467 RESID 70 (D): N 120.487 120.487 121.013 -0.526 RESID 70 (D): HA 4.266 4.266 4.417 -0.151 RESID 70 (D): CA 54.488 54.488 56.793 -2.305 RESID 70 (D): CB 37.462 37.462 40.952 -3.490 RESID 70 (D): H 8.020 8.020 7.690 0.330 RESID 71 (A): N 122.179 122.179 120.597 1.582 RESID 71 (A): HA 2.775 2.775 3.201 -0.426 RESID 71 (A): CA 51.745 51.745 54.447 -2.703 RESID 71 (A): CB 17.208 17.208 18.237 -1.029 RESID 71 (A): H 8.118 8.118 7.305 0.813 RESID 72 (M): N 118.380 118.380 116.945 1.435 RESID 72 (M): HA 3.655 3.655 4.145 -0.490 RESID 72 (M): CA 57.188 57.188 58.519 -1.331 RESID 72 (M): CB 30.409 30.409 32.856 -2.447 RESID 72 (M): H 8.279 8.279 7.546 0.733 RESID 73 (D): N 117.030 117.030 118.753 -1.723 RESID 73 (D): HA 4.327 4.327 4.572 -0.245 RESID 73 (D): CA 54.059 54.059 55.526 -1.468 RESID 73 (D): CB 38.093 38.093 40.929 -2.836 RESID 73 (D): H 7.749 7.749 7.884 -0.135 RESID 74 (A): N 117.995 117.995 119.501 -1.506 RESID 74 (A): HA 4.124 4.124 4.630 -0.506 RESID 74 (A): CA 51.334 51.334 52.781 -1.447 RESID 74 (A): CB 17.659 17.659 20.369 -2.711 RESID 74 (A): H 7.347 7.347 7.487 -0.140 RESID 75 (M): N 112.202 112.202 116.578 -4.376 RESID 75 (M): HA 4.742 4.742 4.557 0.185 RESID 75 (M): CA 50.546 50.546 55.717 -5.171 RESID 75 (M): H 8.057 8.057 7.673 0.384 RESID 76 (D): N 120.043 120.043 120.449 -0.406 RESID 76 (D): HA 4.386 4.386 4.443 -0.057 RESID 76 (D): CA 54.945 54.945 56.276 -1.331 RESID 76 (D): CB 38.604 38.604 41.191 -2.587 RESID 76 (D): H 7.825 7.825 7.638 0.187 RESID 77 (G): N 117.743 117.743 113.471 4.272 RESID 77 (G): CA 43.016 43.016 45.619 -2.603 RESID 77 (G): H 8.636 8.636 8.081 0.555 RESID 78 (A): N 123.755 123.755 122.556 1.199 RESID 78 (A): HA 4.319 4.319 4.536 -0.217 RESID 78 (A): CA 49.036 49.036 52.068 -3.032 RESID 78 (A): CB 17.448 17.448 19.331 -1.883 RESID 78 (A): H 7.909 7.909 7.516 0.393 RESID 79 (V): N 118.703 118.703 116.725 1.978 RESID 79 (V): HA 4.613 4.613 4.096 0.517 RESID 79 (V): CB 29.572 29.572 32.468 -2.896 RESID 79 (V): H 8.083 8.083 7.487 0.596 RESID 80 (L): N 129.473 129.473 116.354 13.119 RESID 80 (L): HA 4.543 4.543 4.719 -0.176 RESID 80 (L): CA 51.942 51.942 55.094 -3.152 RESID 80 (L): CB 42.585 42.585 42.846 -0.261 RESID 80 (L): H 8.895 8.895 8.022 0.873 RESID 81 (D): N 129.660 129.660 119.037 10.623 RESID 81 (D): HA 4.229 4.229 4.947 -0.718 RESID 81 (D): CA 52.252 52.252 55.331 -3.079 RESID 81 (D): CB 37.272 37.272 42.516 -5.244 RESID 81 (D): H 9.428 9.428 8.518 0.910 RESID 82 (G): N 100.557 100.557 108.133 -7.576 RESID 82 (G): CA 42.881 42.881 45.136 -2.255 RESID 82 (G): H 7.978 7.978 7.986 -0.008 RESID 83 (R): N 120.104 120.104 117.591 2.513 RESID 83 (R): HA 4.550 4.550 4.573 -0.023 RESID 83 (R): CA 51.106 51.106 55.826 -4.720 RESID 83 (R): CB 30.645 30.645 31.727 -1.083 RESID 83 (R): H 7.493 7.493 7.726 -0.233 RESID 84 (E): N 121.206 121.206 119.266 1.940 RESID 84 (E): HA 4.303 4.303 4.598 -0.295 RESID 84 (E): CA 53.429 53.429 56.615 -3.186 RESID 84 (E): CB 27.126 27.126 32.852 -5.726 RESID 84 (E): H 8.352 8.352 8.631 -0.279 RESID 85 (L): N 127.970 127.970 118.330 9.640 RESID 85 (L): HA 4.562 4.562 4.742 -0.180 RESID 85 (L): CA 52.523 52.523 53.582 -1.059 RESID 85 (L): CB 40.811 40.811 45.564 -4.753 RESID 85 (L): H 9.349 9.349 7.739 1.610 RESID 86 (R): N 121.001 121.001 121.600 -0.599 RESID 86 (R): HA 5.174 5.174 4.960 0.214 RESID 86 (R): CA 51.595 51.595 54.971 -3.376 RESID 86 (R): CB 29.692 29.692 32.449 -2.756 RESID 86 (R): H 7.512 7.512 8.327 -0.815 RESID 87 (V): N 125.999 125.999 124.178 1.821 RESID 87 (V): HA 4.938 4.938 4.801 0.137 RESID 87 (V): CA 58.766 58.766 60.368 -1.602 RESID 87 (V): H 9.437 9.437 8.123 1.314 RESID 88 (Q): N 121.684 121.684 124.506 -2.822 RESID 88 (Q): HA 4.969 4.969 4.697 0.272 RESID 88 (Q): CA 50.899 50.899 53.137 -2.238 RESID 88 (Q): CB 31.157 31.157 32.943 -1.786 RESID 88 (Q): H 8.301 8.301 8.093 0.208 RESID 89 (M): N 121.937 121.937 119.626 2.311 RESID 89 (M): HA 4.529 4.529 4.333 0.196 RESID 89 (M): CA 53.328 53.328 55.104 -1.776 RESID 89 (M): CB 28.750 28.750 32.316 -3.566 RESID 89 (M): H 8.714 8.714 8.724 -0.010 RESID 90 (A): N 126.984 126.984 128.684 -1.700 RESID 90 (A): HA 4.417 4.417 4.309 0.108 RESID 90 (A): CA 49.803 49.803 52.409 -2.606 RESID 90 (A): CB 15.252 15.252 19.845 -4.593 RESID 90 (A): H 8.437 8.437 8.248 0.189 RESID 91 (R): H 9.886 9.886 8.704 1.182 RESID 93 (G): CA 41.736 41.736 44.338 -2.602 RESID 94 (R): N 120.921 120.921 119.652 1.269 RESID 94 (R): H 8.245 8.245 8.265 -0.020 RESID 95 (P): HA 4.593 4.593 4.473 0.120 RESID 95 (P): CA 58.989 58.989 62.915 -3.926 RESID 96 (P): HA 4.317 4.317 4.435 -0.118 RESID 96 (P): CA 60.395 60.395 63.755 -3.360 RESID 96 (P): CB 29.261 29.261 32.609 -3.348 RESID 97 (D): N 119.855 119.855 117.405 2.450 RESID 97 (D): HA 4.492 4.492 4.877 -0.385 RESID 97 (D): CA 51.415 51.415 54.543 -3.128 RESID 97 (D): CB 38.553 38.553 41.996 -3.443 RESID 97 (D): H 8.196 8.196 8.047 0.149 RESID 98 (S): N 116.150 116.150 119.774 -3.624 RESID 98 (S): HA 4.286 4.286 4.600 -0.314 RESID 98 (S): CA 55.729 55.729 58.364 -2.635 RESID 98 (S): CB 61.088 61.088 65.313 -4.225 RESID 98 (S): H 8.070 8.070 8.665 -0.595 RESID 99 (H): N 119.771 119.771 115.893 3.878 RESID 99 (H): CB 27.067 27.067 31.283 -4.216 RESID 99 (H): H 8.322 8.322 7.886 0.436 N HA C CA CB H RESID 3 (Y): 1.863 0.370 ----- ----- -2.374 -0.541 RESID 4 (G): 2.921 ----- ----- ----- ----- 0.403 RESID 5 (R): 3.741 0.605 ----- -4.984 ----- -0.123 RESID 6 (P): ----- -0.382 ----- -3.498 ----- ----- RESID 7 (P): ----- -0.315 ----- -3.485 ----- ----- RESID 8 (P): ----- -0.386 ----- -2.548 -4.320 ----- RESID 9 (D): 2.740 -0.387 ----- -2.148 -3.406 -0.167 RESID 10 (V): 2.334 0.281 ----- -5.328 -2.926 -0.108 RESID 11 (E): 3.040 -0.172 ----- -1.135 -2.288 -0.243 RESID 12 (G): 0.180 ----- ----- -2.605 ----- 0.312 RESID 13 (M): 0.581 -0.440 ----- ----- -3.393 0.062 RESID 14 (T): 1.915 0.433 ----- -4.677 -1.326 0.309 RESID 15 (S): 8.912 0.866 ----- ----- 0.083 1.132 RESID 16 (L): 3.143 0.877 ----- -5.581 -2.239 2.006 RESID 17 (K): 5.974 -0.310 ----- -1.919 -4.007 0.442 RESID 18 (V): 10.356 0.158 ----- -2.865 -4.493 1.529 RESID 19 (D): 2.792 0.087 ----- -2.337 -2.808 0.605 RESID 20 (N): -2.765 0.014 ----- -2.682 -3.054 -0.249 RESID 21 (L): -4.788 0.177 ----- -4.727 0.368 -0.260 RESID 22 (T): -7.368 0.023 ----- -4.513 -1.503 0.461 RESID 23 (Y): 2.498 -0.101 ----- -3.037 -3.275 -0.250 RESID 24 (R): -1.882 -0.439 ----- -2.500 -3.119 -0.557 RESID 25 (T): 2.210 -0.687 ----- 1.275 -4.940 -0.392 RESID 26 (S): 9.803 -0.118 ----- -2.005 -3.289 0.146 RESID 27 (P): ----- -0.379 ----- -1.996 ----- ----- RESID 28 (D): -2.400 -0.051 ----- -3.443 -2.100 -0.601 RESID 29 (T): 0.917 -0.282 ----- -2.531 -3.198 0.298 RESID 30 (L): -1.834 -0.161 ----- -2.763 -1.078 -0.647 RESID 31 (R): -0.833 -0.522 ----- -0.134 ----- 0.808 RESID 32 (R): -2.887 -0.113 ----- -2.172 -2.024 0.121 RESID 33 (V): -3.514 0.003 ----- -2.703 -2.761 -0.396 RESID 34 (F): -0.257 -0.506 ----- 0.873 -4.566 0.542 RESID 35 (E): -1.407 0.974 ----- -4.066 -3.587 0.047 RESID 36 (K): -0.405 -0.218 ----- -2.943 -2.541 -1.259 RESID 37 (Y): -2.952 -0.070 ----- -3.543 -2.277 -0.162 RESID 38 (G): -1.271 ----- ----- -3.715 ----- -0.626 RESID 39 (R): -3.553 -0.237 ----- -0.283 -5.081 -0.174 RESID 40 (V): 11.548 -0.172 ----- -1.190 -4.776 0.383 RESID 41 (G): 3.211 ----- ----- -1.887 ----- 0.324 RESID 42 (D): -3.084 0.011 ----- -0.733 ----- -0.226 RESID 43 (V): 1.670 0.549 ----- -2.312 -2.240 -0.538 RESID 44 (Y): -1.212 0.326 ----- -4.183 ----- 0.710 RESID 45 (I): 7.690 0.013 ----- -3.265 -2.131 -0.203 RESID 46 (P): ----- -0.353 ----- -3.125 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.486 RESID 48 (D): 8.274 -0.195 ----- -1.063 -1.372 1.026 RESID 49 (R): 2.021 -0.253 ----- -2.132 ----- 0.146 RESID 50 (Y): 6.356 -0.324 ----- -0.231 -2.518 1.466 RESID 51 (T): -1.771 -0.255 ----- -2.281 -3.173 1.638 RESID 52 (K): -5.475 0.244 ----- -3.356 ----- -0.515 RESID 53 (E): 0.812 0.257 ----- -5.419 -0.496 0.121 RESID 54 (S): 1.763 ----- ----- ----- -1.893 0.978 RESID 55 (R): 0.662 0.307 ----- -2.372 ----- 0.419 RESID 56 (G): 2.173 ----- ----- -2.360 ----- 0.325 RESID 57 (F): -0.479 0.691 ----- -2.863 -1.108 -0.239 RESID 58 (A): -4.166 0.226 ----- -4.662 2.929 0.561 RESID 59 (F): -11.011 0.982 ----- -4.778 -1.841 0.715 RESID 60 (V): -0.331 -0.013 ----- -0.428 -3.687 0.923 RESID 61 (R): 6.065 0.444 ----- -3.858 ----- 0.412 RESID 62 (F): 1.377 0.258 ----- -1.728 -3.243 0.877 RESID 63 (H): 4.823 -0.496 ----- 1.036 -4.482 -1.015 RESID 64 (D): -2.440 0.215 ----- -4.960 -0.809 0.607 RESID 65 (K): 0.563 -0.063 ----- -2.066 -2.151 -0.100 RESID 66 (R): 0.940 -0.042 ----- -2.927 -1.896 -0.113 RESID 67 (D): 1.154 -0.520 ----- -2.374 -2.510 -1.577 RESID 68 (A): -4.119 -0.499 ----- -3.057 -3.215 -0.814 RESID 69 (E): -0.159 -0.265 ----- -1.655 -2.947 -0.467 RESID 70 (D): -0.526 -0.151 ----- -2.305 -3.490 0.330 RESID 71 (A): 1.582 -0.426 ----- -2.703 -1.029 0.813 RESID 72 (M): 1.435 -0.490 ----- -1.331 -2.447 0.733 RESID 73 (D): -1.723 -0.245 ----- -1.468 -2.836 -0.135 RESID 74 (A): -1.506 -0.506 ----- -1.447 -2.711 -0.140 RESID 75 (M): -4.376 0.185 ----- -5.171 ----- 0.384 RESID 76 (D): -0.406 -0.057 ----- -1.331 -2.587 0.187 RESID 77 (G): 4.272 ----- ----- -2.603 ----- 0.555 RESID 78 (A): 1.199 -0.217 ----- -3.032 -1.883 0.393 RESID 79 (V): 1.978 0.517 ----- ----- -2.896 0.596 RESID 80 (L): 13.119 -0.176 ----- -3.152 -0.261 0.873 RESID 81 (D): 10.623 -0.718 ----- -3.079 -5.244 0.910 RESID 82 (G): -7.576 ----- ----- -2.255 ----- -0.008 RESID 83 (R): 2.513 -0.023 ----- -4.720 -1.083 -0.233 RESID 84 (E): 1.940 -0.295 ----- -3.186 -5.726 -0.279 RESID 85 (L): 9.640 -0.180 ----- -1.059 -4.753 1.610 RESID 86 (R): -0.599 0.214 ----- -3.376 -2.756 -0.815 RESID 87 (V): 1.821 0.137 ----- -1.602 ----- 1.314 RESID 88 (Q): -2.822 0.272 ----- -2.238 -1.786 0.208 RESID 89 (M): 2.311 0.196 ----- -1.776 -3.566 -0.010 RESID 90 (A): -1.700 0.108 ----- -2.606 -4.593 0.189 RESID 91 (R): ----- ----- ----- ----- ----- 1.182 RESID 93 (G): ----- ----- ----- -2.602 ----- ----- RESID 94 (R): 1.269 ----- ----- ----- ----- -0.020 RESID 95 (P): ----- 0.120 ----- -3.926 ----- ----- RESID 96 (P): ----- -0.118 ----- -3.360 -3.348 ----- RESID 97 (D): 2.450 -0.385 ----- -3.128 -3.443 0.149 RESID 98 (S): -3.624 -0.314 ----- -2.635 -4.225 -0.595 RESID 99 (H): 3.878 ----- ----- ----- -4.216 0.436 DATA CS_STAT_INFO N RMS: 4.416 ppm Count: 87 Average Difference: -1.026 +/- 4.320 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 100 Average Difference: 0.025 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.982 ppm Count: 87 Average Difference: 2.627 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 3.085 ppm Count: 71 Average Difference: 2.722 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 89 Average Difference: -0.194 +/- 0.656 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 117.254 -0.889 RESID 2 (S): HA 4.398 4.398 4.218 0.180 RESID 2 (S): CA 55.706 55.706 58.642 -2.937 RESID 2 (S): CB 61.260 61.260 63.561 -2.301 RESID 2 (S): H 8.112 8.112 8.359 -0.247 RESID 3 (Y): N 121.885 121.885 119.956 1.929 RESID 3 (Y): HA 4.634 4.634 4.397 0.237 RESID 3 (Y): CB 36.183 36.183 38.700 -2.517 RESID 3 (Y): H 8.155 8.155 8.600 -0.445 RESID 4 (G): N 109.771 109.771 107.005 2.766 RESID 4 (G): H 8.332 8.332 8.059 0.273 RESID 5 (R): N 121.087 121.087 117.277 3.810 RESID 5 (R): HA 4.541 4.541 4.007 0.534 RESID 5 (R): CA 51.195 51.195 55.592 -4.397 RESID 5 (R): H 8.224 8.224 8.323 -0.099 RESID 6 (P): HA 4.239 4.239 4.499 -0.260 RESID 6 (P): CA 58.394 58.394 61.867 -3.473 RESID 7 (P): HA 4.384 4.384 4.688 -0.304 RESID 7 (P): CA 58.572 58.572 62.113 -3.541 RESID 8 (P): HA 4.273 4.273 4.665 -0.392 RESID 8 (P): CA 60.131 60.131 62.558 -2.427 RESID 8 (P): CB 29.097 29.097 33.970 -4.873 RESID 9 (D): N 119.118 119.118 116.655 2.463 RESID 9 (D): HA 4.512 4.512 4.727 -0.215 RESID 9 (D): CA 51.541 51.541 53.910 -2.369 RESID 9 (D): CB 37.499 37.499 41.301 -3.802 RESID 9 (D): H 8.425 8.425 8.645 -0.220 RESID 10 (V): N 118.278 118.278 113.264 5.014 RESID 10 (V): HA 4.206 4.206 4.029 0.177 RESID 10 (V): CA 59.163 59.163 63.452 -4.289 RESID 10 (V): CB 28.998 28.998 31.932 -2.934 RESID 10 (V): H 7.882 7.882 7.917 -0.035 RESID 11 (E): N 123.222 123.222 119.487 3.735 RESID 11 (E): HA 4.048 4.048 4.190 -0.142 RESID 11 (E): CA 55.847 55.847 56.963 -1.116 RESID 11 (E): CB 26.447 26.447 28.456 -2.009 RESID 11 (E): H 8.328 8.328 8.215 0.113 RESID 12 (G): N 108.993 108.993 105.830 3.163 RESID 12 (G): CA 42.699 42.699 44.833 -2.134 RESID 12 (G): H 8.361 8.361 7.848 0.513 RESID 13 (M): N 118.074 118.074 119.486 -1.412 RESID 13 (M): HA 4.584 4.584 4.582 0.002 RESID 13 (M): CB 31.447 31.447 33.267 -1.820 RESID 13 (M): H 7.493 7.493 7.533 -0.040 RESID 14 (T): N 118.968 118.968 116.315 2.653 RESID 14 (T): HA 4.534 4.534 4.119 0.415 RESID 14 (T): CA 60.656 60.656 65.505 -4.849 RESID 14 (T): CB 67.544 67.544 68.635 -1.091 RESID 14 (T): H 8.993 8.993 8.405 0.588 RESID 15 (S): N 123.365 123.365 112.943 10.422 RESID 15 (S): HA 5.017 5.017 4.120 0.897 RESID 15 (S): CB 61.787 61.787 61.772 0.015 RESID 15 (S): H 9.097 9.097 7.994 1.103 RESID 16 (L): N 124.488 124.488 121.665 2.823 RESID 16 (L): HA 5.008 5.008 4.118 0.890 RESID 16 (L): CA 50.359 50.359 55.603 -5.244 RESID 16 (L): CB 41.102 41.102 42.261 -1.159 RESID 16 (L): H 9.495 9.495 7.341 2.154 RESID 17 (K): N 123.276 123.276 125.056 -1.780 RESID 17 (K): HA 4.881 4.881 5.012 -0.131 RESID 17 (K): CA 52.425 52.425 53.976 -1.551 RESID 17 (K): CB 32.331 32.331 35.762 -3.431 RESID 17 (K): H 9.239 9.239 7.964 1.275 RESID 18 (V): N 130.086 130.086 116.208 13.878 RESID 18 (V): HA 4.774 4.774 4.899 -0.125 RESID 18 (V): CA 58.226 58.226 59.378 -1.152 RESID 18 (V): CB 30.922 30.922 35.046 -4.124 RESID 18 (V): H 9.136 9.136 7.597 1.539 RESID 19 (D): N 125.621 125.621 122.153 3.468 RESID 19 (D): HA 5.178 5.178 5.020 0.158 RESID 19 (D): CA 50.614 50.614 53.764 -3.150 RESID 19 (D): CB 42.547 42.547 44.955 -2.408 RESID 19 (D): H 9.312 9.312 8.586 0.726 RESID 20 (N): N 112.496 112.496 115.391 -2.895 RESID 20 (N): HA 4.477 4.477 4.536 -0.059 RESID 20 (N): CA 51.016 51.016 53.648 -2.632 RESID 20 (N): CB 34.619 34.619 37.582 -2.963 RESID 20 (N): H 8.438 8.438 8.653 -0.215 RESID 21 (L): N 114.844 114.844 119.299 -4.455 RESID 21 (L): HA 4.363 4.363 4.193 0.170 RESID 21 (L): CA 51.007 51.007 55.650 -4.643 RESID 21 (L): CB 41.016 41.016 40.929 0.087 RESID 21 (L): H 7.477 7.477 7.785 -0.308 RESID 22 (T): N 111.571 111.571 117.327 -5.756 RESID 22 (T): HA 4.361 4.361 4.335 0.026 RESID 22 (T): CA 58.212 58.212 61.920 -3.708 RESID 22 (T): CB 68.233 68.233 70.191 -1.958 RESID 22 (T): H 8.341 8.341 8.130 0.211 RESID 23 (Y): N 122.008 122.008 118.239 3.769 RESID 23 (Y): HA 4.310 4.310 4.324 -0.014 RESID 23 (Y): CA 56.576 56.576 58.982 -2.406 RESID 23 (Y): CB 34.185 34.185 37.444 -3.259 RESID 23 (Y): H 8.587 8.587 8.863 -0.276 RESID 24 (R): N 114.767 114.767 115.158 -0.391 RESID 24 (R): HA 4.263 4.263 4.455 -0.192 RESID 24 (R): CA 53.096 53.096 55.577 -2.481 RESID 24 (R): CB 27.404 27.404 30.478 -3.074 RESID 24 (R): H 7.262 7.262 7.674 -0.412 RESID 25 (T): N 119.267 119.267 116.386 2.881 RESID 25 (T): HA 4.015 4.015 4.761 -0.746 RESID 25 (T): CA 62.247 62.247 61.175 1.072 RESID 25 (T): CB 65.785 65.785 71.778 -5.994 RESID 25 (T): H 7.348 7.348 7.725 -0.377 RESID 26 (S): N 124.341 124.341 114.011 10.330 RESID 26 (S): HA 4.861 4.861 4.952 -0.091 RESID 26 (S): CA 52.864 52.864 55.214 -2.350 RESID 26 (S): CB 61.783 61.783 64.848 -3.065 RESID 26 (S): H 8.319 8.319 8.314 0.005 RESID 27 (P): HA 4.010 4.010 4.475 -0.465 RESID 27 (P): CA 63.083 63.083 65.322 -2.239 RESID 28 (D): N 115.615 115.615 117.271 -1.656 RESID 28 (D): HA 4.376 4.376 4.488 -0.112 RESID 28 (D): CA 54.681 54.681 57.518 -2.837 RESID 28 (D): CB 38.252 38.252 40.840 -2.588 RESID 28 (D): H 8.020 8.020 8.594 -0.574 RESID 29 (T): N 118.079 118.079 117.301 0.778 RESID 29 (T): HA 3.902 3.902 4.230 -0.328 RESID 29 (T): CA 63.729 63.729 66.667 -2.938 RESID 29 (T): CB 65.634 65.634 68.924 -3.290 RESID 29 (T): H 7.766 7.766 7.411 0.355 RESID 30 (L): N 118.985 118.985 120.962 -1.977 RESID 30 (L): HA 4.053 4.053 4.225 -0.172 RESID 30 (L): CA 54.978 54.978 57.880 -2.902 RESID 30 (L): CB 39.831 39.831 40.849 -1.018 RESID 30 (L): H 7.495 7.495 8.365 -0.870 RESID 31 (R): N 119.245 119.245 119.940 -0.695 RESID 31 (R): HA 3.644 3.644 4.156 -0.512 RESID 31 (R): CA 58.356 58.356 58.718 -0.361 RESID 31 (R): H 8.583 8.583 7.725 0.858 RESID 32 (R): N 115.695 115.695 119.687 -3.992 RESID 32 (R): HA 4.072 4.072 4.168 -0.096 RESID 32 (R): CA 56.674 56.674 59.129 -2.455 RESID 32 (R): CB 27.558 27.558 29.786 -2.228 RESID 32 (R): H 7.707 7.707 7.737 -0.030 RESID 33 (V): N 115.500 115.500 118.709 -3.209 RESID 33 (V): HA 3.892 3.892 3.924 -0.032 RESID 33 (V): CA 62.656 62.656 65.553 -2.897 RESID 33 (V): CB 29.556 29.556 31.921 -2.365 RESID 33 (V): H 7.739 7.739 8.570 -0.831 RESID 34 (F): N 116.290 116.290 117.113 -0.823 RESID 34 (F): HA 4.498 4.498 4.980 -0.482 RESID 34 (F): CA 60.028 60.028 59.570 0.458 RESID 34 (F): CB 36.192 36.192 40.675 -4.483 RESID 34 (F): H 8.253 8.253 7.798 0.455 RESID 35 (E): N 119.333 119.333 121.677 -2.344 RESID 35 (E): HA 5.035 5.035 4.040 0.995 RESID 35 (E): CA 54.982 54.982 59.460 -4.478 RESID 35 (E): CB 26.174 26.174 29.468 -3.294 RESID 35 (E): H 8.583 8.583 8.623 -0.040 RESID 36 (K): N 118.341 118.341 118.260 0.081 RESID 36 (K): HA 3.892 3.892 4.126 -0.234 RESID 36 (K): CA 55.459 55.459 58.321 -2.861 RESID 36 (K): CB 29.224 29.224 31.713 -2.489 RESID 36 (K): H 6.871 6.871 7.986 -1.115 RESID 37 (Y): N 115.014 115.014 118.879 -3.865 RESID 37 (Y): HA 4.307 4.307 4.373 -0.066 RESID 37 (Y): CA 56.234 56.234 60.095 -3.861 RESID 37 (Y): CB 36.635 36.635 39.090 -2.455 RESID 37 (Y): H 7.611 7.611 7.662 -0.051 RESID 38 (G): N 104.741 104.741 105.724 -0.983 RESID 38 (G): CA 41.629 41.629 45.428 -3.799 RESID 38 (G): H 7.356 7.356 8.027 -0.671 RESID 39 (R): N 115.783 115.783 119.224 -3.441 RESID 39 (R): HA 4.368 4.368 4.582 -0.214 RESID 39 (R): CA 54.703 54.703 55.101 -0.398 RESID 39 (R): CB 27.852 27.852 32.772 -4.920 RESID 39 (R): H 7.990 7.990 8.094 -0.104 RESID 40 (V): N 130.246 130.246 118.618 11.628 RESID 40 (V): HA 3.699 3.699 3.920 -0.221 RESID 40 (V): CA 59.483 59.483 61.364 -1.881 RESID 40 (V): CB 30.299 30.299 34.811 -4.512 RESID 40 (V): H 8.846 8.846 8.406 0.440 RESID 41 (G): N 114.952 114.952 113.371 1.581 RESID 41 (G): CA 42.905 42.905 44.730 -1.825 RESID 41 (G): H 8.943 8.943 8.704 0.239 RESID 42 (D): N 115.344 115.344 117.940 -2.596 RESID 42 (D): HA 4.712 4.712 4.770 -0.058 RESID 42 (D): CA 52.514 52.514 53.594 -1.080 RESID 42 (D): H 7.224 7.224 7.475 -0.251 RESID 43 (V): N 122.703 122.703 120.851 1.852 RESID 43 (V): HA 4.723 4.723 4.547 0.176 RESID 43 (V): CA 59.347 59.347 61.910 -2.563 RESID 43 (V): CB 32.582 32.582 34.066 -1.484 RESID 43 (V): H 7.551 7.551 8.122 -0.571 RESID 44 (Y): N 125.956 125.956 125.091 0.865 RESID 44 (Y): HA 4.971 4.971 4.748 0.223 RESID 44 (Y): CA 53.306 53.306 55.893 -2.587 RESID 44 (Y): H 9.023 9.023 7.934 1.089 RESID 45 (I): N 129.856 129.856 119.491 10.365 RESID 45 (I): HA 4.256 4.256 4.144 0.112 RESID 45 (I): CA 55.398 55.398 57.620 -2.222 RESID 45 (I): CB 36.314 36.314 38.929 -2.615 RESID 45 (I): H 8.231 8.231 8.183 0.048 RESID 46 (P): HA 3.904 3.904 4.037 -0.133 RESID 46 (P): CA 59.641 59.641 63.339 -3.698 RESID 47 (R): H 8.593 8.593 7.693 0.900 RESID 48 (D): N 125.712 125.712 123.901 1.811 RESID 48 (D): HA 4.382 4.382 3.866 0.516 RESID 48 (D): CA 52.459 52.459 55.163 -2.704 RESID 48 (D): CB 41.308 41.308 39.111 2.197 RESID 48 (D): H 8.948 8.948 8.623 0.325 RESID 49 (R): N 125.207 125.207 117.149 8.058 RESID 49 (R): HA 3.696 3.696 4.043 -0.347 RESID 49 (R): CA 55.614 55.614 57.862 -2.248 RESID 49 (R): H 8.688 8.688 8.020 0.668 RESID 50 (Y): N 117.911 117.911 111.284 6.627 RESID 50 (Y): HA 4.594 4.594 5.020 -0.426 RESID 50 (Y): CA 56.766 56.766 56.146 0.620 RESID 50 (Y): CB 36.187 36.187 39.064 -2.877 RESID 50 (Y): H 8.449 8.449 6.723 1.726 RESID 51 (T): N 110.450 110.450 112.938 -2.488 RESID 51 (T): HA 4.230 4.230 4.501 -0.271 RESID 51 (T): CA 59.620 59.620 61.982 -2.362 RESID 51 (T): CB 67.745 67.745 70.869 -3.124 RESID 51 (T): H 9.141 9.141 7.751 1.390 RESID 52 (K): N 113.570 113.570 118.274 -4.704 RESID 52 (K): HA 3.955 3.955 3.873 0.082 RESID 52 (K): CA 54.428 54.428 58.047 -3.619 RESID 52 (K): H 7.821 7.821 8.305 -0.484 RESID 53 (E): N 118.364 118.364 117.800 0.564 RESID 53 (E): HA 4.380 4.380 4.037 0.343 RESID 53 (E): CA 52.641 52.641 58.500 -5.859 RESID 53 (E): CB 28.841 28.841 29.264 -0.423 RESID 53 (E): H 7.714 7.714 7.557 0.157 RESID 54 (S): N 115.692 115.692 114.933 0.759 RESID 54 (S): CB 61.369 61.369 63.320 -1.951 RESID 54 (S): H 8.705 8.705 8.088 0.617 RESID 55 (R): N 122.170 122.170 119.160 3.010 RESID 55 (R): HA 4.317 4.317 3.948 0.369 RESID 55 (R): CA 53.794 53.794 56.626 -2.832 RESID 55 (R): H 7.934 7.934 8.434 -0.500 RESID 56 (G): N 106.948 106.948 104.385 2.563 RESID 56 (G): CA 43.275 43.275 45.893 -2.618 RESID 56 (G): H 8.557 8.557 8.419 0.138 RESID 57 (F): N 113.487 113.487 113.547 -0.060 RESID 57 (F): HA 5.592 5.592 4.826 0.766 RESID 57 (F): CA 51.911 51.911 55.310 -3.399 RESID 57 (F): CB 39.778 39.778 40.760 -0.982 RESID 57 (F): H 6.936 6.936 7.483 -0.547 RESID 58 (A): N 117.841 117.841 121.639 -3.798 RESID 58 (A): HA 4.748 4.748 4.439 0.309 RESID 58 (A): CA 46.535 46.535 51.382 -4.847 RESID 58 (A): CB 23.598 23.598 20.860 2.738 RESID 58 (A): H 8.848 8.848 8.253 0.595 RESID 59 (F): N 115.981 115.981 127.453 -11.472 RESID 59 (F): HA 5.673 5.673 4.849 0.824 RESID 59 (F): CA 53.862 53.862 57.908 -4.046 RESID 59 (F): CB 37.898 37.898 39.342 -1.444 RESID 59 (F): H 8.824 8.824 8.047 0.777 RESID 60 (V): N 123.120 123.120 127.229 -4.109 RESID 60 (V): HA 4.304 4.304 4.283 0.021 RESID 60 (V): CA 58.931 58.931 61.880 -2.950 RESID 60 (V): CB 31.429 31.429 32.864 -1.435 RESID 60 (V): H 8.581 8.581 7.798 0.783 RESID 61 (R): N 123.954 123.954 121.604 2.350 RESID 61 (R): HA 5.552 5.552 5.078 0.474 RESID 61 (R): CA 50.515 50.515 54.566 -4.051 RESID 61 (R): H 8.727 8.727 8.781 -0.054 RESID 62 (F): N 121.921 121.921 122.962 -1.041 RESID 62 (F): HA 4.903 4.903 4.714 0.189 RESID 62 (F): CA 54.566 54.566 55.983 -1.417 RESID 62 (F): CB 39.886 39.886 42.643 -2.757 RESID 62 (F): H 9.127 9.127 9.018 0.109 RESID 63 (H): N 120.064 120.064 118.399 1.665 RESID 63 (H): HA 4.338 4.338 4.691 -0.353 RESID 63 (H): CA 57.261 57.261 56.924 0.337 RESID 63 (H): CB 27.288 27.288 31.504 -4.216 RESID 63 (H): H 7.982 7.982 8.732 -0.750 RESID 64 (D): N 119.665 119.665 119.544 0.121 RESID 64 (D): HA 5.059 5.059 4.983 0.076 RESID 64 (D): CA 50.195 50.195 53.792 -3.597 RESID 64 (D): CB 41.098 41.098 43.460 -2.362 RESID 64 (D): H 9.096 9.096 8.091 1.005 RESID 65 (K): N 127.804 127.804 126.052 1.752 RESID 65 (K): HA 3.845 3.845 3.939 -0.095 RESID 65 (K): CA 57.396 57.396 59.697 -2.301 RESID 65 (K): CB 30.246 30.246 32.509 -2.263 RESID 65 (K): H 8.784 8.784 8.885 -0.101 RESID 66 (R): N 118.451 118.451 116.819 1.632 RESID 66 (R): HA 4.070 4.070 4.109 -0.039 RESID 66 (R): CA 56.139 56.139 58.973 -2.834 RESID 66 (R): CB 26.766 26.766 28.950 -2.183 RESID 66 (R): H 8.600 8.600 8.581 0.019 RESID 67 (D): N 119.627 119.627 119.496 0.131 RESID 67 (D): HA 4.194 4.194 4.664 -0.470 RESID 67 (D): CA 54.233 54.233 57.011 -2.778 RESID 67 (D): CB 37.996 37.996 40.974 -2.978 RESID 67 (D): H 7.089 7.089 7.831 -0.742 RESID 68 (A): N 119.421 119.421 123.802 -4.381 RESID 68 (A): HA 2.964 2.964 3.546 -0.582 RESID 68 (A): CA 51.703 51.703 55.034 -3.331 RESID 68 (A): CB 15.668 15.668 18.734 -3.066 RESID 68 (A): H 6.832 6.832 7.810 -0.978 RESID 69 (E): N 117.506 117.506 117.422 0.084 RESID 69 (E): HA 3.658 3.658 3.943 -0.285 RESID 69 (E): CA 57.162 57.162 58.823 -1.661 RESID 69 (E): CB 26.425 26.425 29.424 -2.999 RESID 69 (E): H 8.011 8.011 8.625 -0.614 RESID 70 (D): N 120.487 120.487 120.756 -0.269 RESID 70 (D): HA 4.266 4.266 4.410 -0.144 RESID 70 (D): CA 54.488 54.488 56.955 -2.467 RESID 70 (D): CB 37.462 37.462 41.014 -3.552 RESID 70 (D): H 8.020 8.020 7.635 0.385 RESID 71 (A): N 122.179 122.179 120.495 1.684 RESID 71 (A): HA 2.775 2.775 3.317 -0.542 RESID 71 (A): CA 51.745 51.745 54.543 -2.798 RESID 71 (A): CB 17.208 17.208 18.511 -1.303 RESID 71 (A): H 8.118 8.118 7.286 0.832 RESID 72 (M): N 118.380 118.380 115.426 2.954 RESID 72 (M): HA 3.655 3.655 4.196 -0.541 RESID 72 (M): CA 57.188 57.188 58.503 -1.315 RESID 72 (M): CB 30.409 30.409 32.752 -2.344 RESID 72 (M): H 8.279 8.279 7.472 0.807 RESID 73 (D): N 117.030 117.030 119.984 -2.954 RESID 73 (D): HA 4.327 4.327 4.520 -0.193 RESID 73 (D): CA 54.059 54.059 55.769 -1.710 RESID 73 (D): CB 38.093 38.093 40.949 -2.856 RESID 73 (D): H 7.749 7.749 7.901 -0.152 RESID 74 (A): N 117.995 117.995 119.060 -1.065 RESID 74 (A): HA 4.124 4.124 4.631 -0.507 RESID 74 (A): CA 51.334 51.334 52.752 -1.418 RESID 74 (A): CB 17.659 17.659 20.362 -2.703 RESID 74 (A): H 7.347 7.347 7.436 -0.089 RESID 75 (M): N 112.202 112.202 116.642 -4.440 RESID 75 (M): HA 4.742 4.742 4.543 0.199 RESID 75 (M): CA 50.546 50.546 55.687 -5.141 RESID 75 (M): H 8.057 8.057 7.652 0.405 RESID 76 (D): N 120.043 120.043 120.612 -0.569 RESID 76 (D): HA 4.386 4.386 4.438 -0.052 RESID 76 (D): CA 54.945 54.945 56.376 -1.431 RESID 76 (D): CB 38.604 38.604 41.156 -2.552 RESID 76 (D): H 7.825 7.825 7.614 0.211 RESID 77 (G): N 117.743 117.743 111.943 5.800 RESID 77 (G): CA 43.016 43.016 45.680 -2.664 RESID 77 (G): H 8.636 8.636 8.220 0.416 RESID 78 (A): N 123.755 123.755 122.856 0.899 RESID 78 (A): HA 4.319 4.319 4.488 -0.169 RESID 78 (A): CA 49.036 49.036 51.227 -2.191 RESID 78 (A): CB 17.448 17.448 18.530 -1.082 RESID 78 (A): H 7.909 7.909 7.789 0.120 RESID 79 (V): N 118.703 118.703 119.825 -1.122 RESID 79 (V): HA 4.613 4.613 4.012 0.601 RESID 79 (V): CB 29.572 29.572 33.157 -3.585 RESID 79 (V): H 8.083 8.083 7.546 0.537 RESID 80 (L): N 129.473 129.473 118.994 10.479 RESID 80 (L): HA 4.543 4.543 4.662 -0.119 RESID 80 (L): CA 51.942 51.942 56.079 -4.137 RESID 80 (L): CB 42.585 42.585 42.967 -0.382 RESID 80 (L): H 8.895 8.895 8.454 0.441 RESID 81 (D): N 129.660 129.660 119.540 10.120 RESID 81 (D): HA 4.229 4.229 4.833 -0.605 RESID 81 (D): CA 52.252 52.252 54.262 -2.010 RESID 81 (D): CB 37.272 37.272 41.674 -4.402 RESID 81 (D): H 9.428 9.428 7.765 1.663 RESID 82 (G): N 100.557 100.557 107.268 -6.711 RESID 82 (G): CA 42.881 42.881 45.173 -2.292 RESID 82 (G): H 7.978 7.978 8.410 -0.432 RESID 83 (R): N 120.104 120.104 117.563 2.541 RESID 83 (R): HA 4.550 4.550 4.604 -0.054 RESID 83 (R): CA 51.106 51.106 55.590 -4.484 RESID 83 (R): CB 30.645 30.645 32.130 -1.485 RESID 83 (R): H 7.493 7.493 7.576 -0.083 RESID 84 (E): N 121.206 121.206 119.550 1.656 RESID 84 (E): HA 4.303 4.303 4.636 -0.333 RESID 84 (E): CA 53.429 53.429 56.613 -3.184 RESID 84 (E): CB 27.126 27.126 32.677 -5.551 RESID 84 (E): H 8.352 8.352 8.678 -0.326 RESID 85 (L): N 127.970 127.970 119.102 8.868 RESID 85 (L): HA 4.562 4.562 4.820 -0.258 RESID 85 (L): CA 52.523 52.523 53.455 -0.932 RESID 85 (L): CB 40.811 40.811 45.202 -4.391 RESID 85 (L): H 9.349 9.349 7.790 1.559 RESID 86 (R): N 121.001 121.001 121.688 -0.687 RESID 86 (R): HA 5.174 5.174 5.018 0.156 RESID 86 (R): CA 51.595 51.595 54.955 -3.360 RESID 86 (R): CB 29.692 29.692 32.486 -2.793 RESID 86 (R): H 7.512 7.512 8.363 -0.851 RESID 87 (V): N 125.999 125.999 123.001 2.998 RESID 87 (V): HA 4.938 4.938 4.817 0.121 RESID 87 (V): CA 58.766 58.766 60.044 -1.278 RESID 87 (V): H 9.437 9.437 8.062 1.375 RESID 88 (Q): N 121.684 121.684 126.635 -4.951 RESID 88 (Q): HA 4.969 4.969 4.541 0.428 RESID 88 (Q): CA 50.899 50.899 54.371 -3.472 RESID 88 (Q): CB 31.157 31.157 32.816 -1.659 RESID 88 (Q): H 8.301 8.301 8.217 0.084 RESID 89 (M): N 121.937 121.937 120.171 1.766 RESID 89 (M): HA 4.529 4.529 4.304 0.225 RESID 89 (M): CA 53.328 53.328 55.570 -2.242 RESID 89 (M): CB 28.750 28.750 32.452 -3.702 RESID 89 (M): H 8.714 8.714 8.781 -0.067 RESID 90 (A): N 126.984 126.984 126.878 0.106 RESID 90 (A): HA 4.417 4.417 4.194 0.223 RESID 90 (A): CA 49.803 49.803 52.529 -2.727 RESID 90 (A): CB 15.252 15.252 19.550 -4.298 RESID 90 (A): H 8.437 8.437 8.222 0.215 RESID 91 (R): H 9.886 9.886 8.663 1.223 RESID 93 (G): CA 41.736 41.736 44.603 -2.867 RESID 94 (R): N 120.921 120.921 120.658 0.263 RESID 94 (R): H 8.245 8.245 8.290 -0.045 RESID 95 (P): HA 4.593 4.593 4.660 -0.067 RESID 95 (P): CA 58.989 58.989 62.166 -3.177 RESID 96 (P): HA 4.317 4.317 4.387 -0.070 RESID 96 (P): CA 60.395 60.395 64.061 -3.666 RESID 96 (P): CB 29.261 29.261 32.616 -3.355 RESID 97 (D): N 119.855 119.855 116.138 3.717 RESID 97 (D): HA 4.492 4.492 4.724 -0.232 RESID 97 (D): CA 51.415 51.415 52.679 -1.264 RESID 97 (D): CB 38.553 38.553 43.359 -4.806 RESID 97 (D): H 8.196 8.196 7.432 0.764 RESID 98 (S): N 116.150 116.150 116.317 -0.167 RESID 98 (S): HA 4.286 4.286 4.411 -0.125 RESID 98 (S): CA 55.729 55.729 59.938 -4.209 RESID 98 (S): CB 61.088 61.088 63.987 -2.900 RESID 98 (S): H 8.070 8.070 8.507 -0.437 RESID 99 (H): N 119.771 119.771 117.118 2.653 RESID 99 (H): CB 27.067 27.067 31.924 -4.857 RESID 99 (H): H 8.322 8.322 8.382 -0.060 N HA C CA CB H RESID 3 (Y): 1.929 0.237 ----- ----- -2.517 -0.445 RESID 4 (G): 2.766 ----- ----- ----- ----- 0.273 RESID 5 (R): 3.810 0.534 ----- -4.397 ----- -0.099 RESID 6 (P): ----- -0.260 ----- -3.473 ----- ----- RESID 7 (P): ----- -0.304 ----- -3.541 ----- ----- RESID 8 (P): ----- -0.392 ----- -2.427 -4.873 ----- RESID 9 (D): 2.463 -0.215 ----- -2.369 -3.802 -0.220 RESID 10 (V): 5.014 0.177 ----- -4.289 -2.934 -0.035 RESID 11 (E): 3.735 -0.142 ----- -1.116 -2.009 0.113 RESID 12 (G): 3.163 ----- ----- -2.134 ----- 0.513 RESID 13 (M): -1.412 0.002 ----- ----- -1.820 -0.040 RESID 14 (T): 2.653 0.415 ----- -4.849 -1.091 0.588 RESID 15 (S): 10.422 0.897 ----- ----- 0.015 1.103 RESID 16 (L): 2.823 0.890 ----- -5.244 -1.159 2.154 RESID 17 (K): -1.780 -0.131 ----- -1.551 -3.431 1.275 RESID 18 (V): 13.878 -0.125 ----- -1.152 -4.124 1.539 RESID 19 (D): 3.468 0.158 ----- -3.150 -2.408 0.726 RESID 20 (N): -2.895 -0.059 ----- -2.632 -2.963 -0.215 RESID 21 (L): -4.455 0.170 ----- -4.643 0.087 -0.308 RESID 22 (T): -5.756 0.026 ----- -3.708 -1.958 0.211 RESID 23 (Y): 3.769 -0.014 ----- -2.406 -3.259 -0.276 RESID 24 (R): -0.391 -0.192 ----- -2.481 -3.074 -0.412 RESID 25 (T): 2.881 -0.746 ----- 1.072 -5.994 -0.377 RESID 26 (S): 10.330 -0.091 ----- -2.350 -3.065 0.005 RESID 27 (P): ----- -0.465 ----- -2.239 ----- ----- RESID 28 (D): -1.656 -0.112 ----- -2.837 -2.588 -0.574 RESID 29 (T): 0.778 -0.328 ----- -2.938 -3.290 0.355 RESID 30 (L): -1.977 -0.172 ----- -2.902 -1.018 -0.870 RESID 31 (R): -0.695 -0.512 ----- -0.361 ----- 0.858 RESID 32 (R): -3.992 -0.096 ----- -2.455 -2.228 -0.030 RESID 33 (V): -3.209 -0.032 ----- -2.897 -2.365 -0.831 RESID 34 (F): -0.823 -0.482 ----- 0.458 -4.483 0.455 RESID 35 (E): -2.344 0.995 ----- -4.478 -3.294 -0.040 RESID 36 (K): 0.081 -0.234 ----- -2.861 -2.489 -1.115 RESID 37 (Y): -3.865 -0.066 ----- -3.861 -2.455 -0.051 RESID 38 (G): -0.983 ----- ----- -3.799 ----- -0.671 RESID 39 (R): -3.441 -0.214 ----- -0.398 -4.920 -0.104 RESID 40 (V): 11.628 -0.221 ----- -1.881 -4.512 0.440 RESID 41 (G): 1.581 ----- ----- -1.825 ----- 0.239 RESID 42 (D): -2.596 -0.058 ----- -1.080 ----- -0.251 RESID 43 (V): 1.852 0.176 ----- -2.563 -1.484 -0.571 RESID 44 (Y): 0.865 0.223 ----- -2.587 ----- 1.089 RESID 45 (I): 10.365 0.112 ----- -2.222 -2.615 0.048 RESID 46 (P): ----- -0.133 ----- -3.698 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.900 RESID 48 (D): 1.811 0.516 ----- -2.704 2.197 0.325 RESID 49 (R): 8.058 -0.347 ----- -2.248 ----- 0.668 RESID 50 (Y): 6.627 -0.426 ----- 0.620 -2.877 1.726 RESID 51 (T): -2.488 -0.271 ----- -2.362 -3.124 1.390 RESID 52 (K): -4.704 0.082 ----- -3.619 ----- -0.484 RESID 53 (E): 0.564 0.343 ----- -5.859 -0.423 0.157 RESID 54 (S): 0.759 ----- ----- ----- -1.951 0.617 RESID 55 (R): 3.010 0.369 ----- -2.832 ----- -0.500 RESID 56 (G): 2.563 ----- ----- -2.618 ----- 0.138 RESID 57 (F): -0.060 0.766 ----- -3.399 -0.982 -0.547 RESID 58 (A): -3.798 0.309 ----- -4.847 2.738 0.595 RESID 59 (F): -11.472 0.824 ----- -4.046 -1.444 0.777 RESID 60 (V): -4.109 0.021 ----- -2.950 -1.435 0.783 RESID 61 (R): 2.350 0.474 ----- -4.051 ----- -0.054 RESID 62 (F): -1.041 0.189 ----- -1.417 -2.757 0.109 RESID 63 (H): 1.665 -0.353 ----- 0.337 -4.216 -0.750 RESID 64 (D): 0.121 0.076 ----- -3.597 -2.362 1.005 RESID 65 (K): 1.752 -0.095 ----- -2.301 -2.263 -0.101 RESID 66 (R): 1.632 -0.039 ----- -2.834 -2.183 0.019 RESID 67 (D): 0.131 -0.470 ----- -2.778 -2.978 -0.742 RESID 68 (A): -4.381 -0.582 ----- -3.331 -3.066 -0.978 RESID 69 (E): 0.084 -0.285 ----- -1.661 -2.999 -0.614 RESID 70 (D): -0.269 -0.144 ----- -2.467 -3.552 0.385 RESID 71 (A): 1.684 -0.542 ----- -2.798 -1.303 0.832 RESID 72 (M): 2.954 -0.541 ----- -1.315 -2.344 0.807 RESID 73 (D): -2.954 -0.193 ----- -1.710 -2.856 -0.152 RESID 74 (A): -1.065 -0.507 ----- -1.418 -2.703 -0.089 RESID 75 (M): -4.440 0.199 ----- -5.141 ----- 0.405 RESID 76 (D): -0.569 -0.052 ----- -1.431 -2.552 0.211 RESID 77 (G): 5.800 ----- ----- -2.664 ----- 0.416 RESID 78 (A): 0.899 -0.169 ----- -2.191 -1.082 0.120 RESID 79 (V): -1.122 0.601 ----- ----- -3.585 0.537 RESID 80 (L): 10.479 -0.119 ----- -4.137 -0.382 0.441 RESID 81 (D): 10.120 -0.605 ----- -2.010 -4.402 1.663 RESID 82 (G): -6.711 ----- ----- -2.292 ----- -0.432 RESID 83 (R): 2.541 -0.054 ----- -4.484 -1.485 -0.083 RESID 84 (E): 1.656 -0.333 ----- -3.184 -5.551 -0.326 RESID 85 (L): 8.868 -0.258 ----- -0.932 -4.391 1.559 RESID 86 (R): -0.687 0.156 ----- -3.360 -2.793 -0.851 RESID 87 (V): 2.998 0.121 ----- -1.278 ----- 1.375 RESID 88 (Q): -4.951 0.428 ----- -3.472 -1.659 0.084 RESID 89 (M): 1.766 0.225 ----- -2.242 -3.702 -0.067 RESID 90 (A): 0.106 0.223 ----- -2.727 -4.298 0.215 RESID 91 (R): ----- ----- ----- ----- ----- 1.223 RESID 93 (G): ----- ----- ----- -2.867 ----- ----- RESID 94 (R): 0.263 ----- ----- ----- ----- -0.045 RESID 95 (P): ----- -0.067 ----- -3.177 ----- ----- RESID 96 (P): ----- -0.070 ----- -3.666 -3.355 ----- RESID 97 (D): 3.717 -0.232 ----- -1.264 -4.806 0.764 RESID 98 (S): -0.167 -0.125 ----- -4.209 -2.900 -0.437 RESID 99 (H): 2.653 ----- ----- ----- -4.857 -0.060 DATA CS_STAT_INFO N RMS: 4.504 ppm Count: 87 Average Difference: -1.031 +/- 4.409 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 100 Average Difference: 0.010 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.976 ppm Count: 87 Average Difference: 2.668 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 3.028 ppm Count: 71 Average Difference: 2.607 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 89 Average Difference: -0.193 +/- 0.678 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 119.104 -2.739 RESID 2 (S): HA 4.398 4.398 4.285 0.113 RESID 2 (S): CA 55.706 55.706 58.706 -3.000 RESID 2 (S): CB 61.260 61.260 63.901 -2.641 RESID 2 (S): H 8.112 8.112 8.545 -0.433 RESID 3 (Y): N 121.885 121.885 117.675 4.210 RESID 3 (Y): HA 4.634 4.634 4.132 0.502 RESID 3 (Y): CB 36.183 36.183 36.065 0.118 RESID 3 (Y): H 8.155 8.155 8.552 -0.397 RESID 4 (G): N 109.771 109.771 106.841 2.930 RESID 4 (G): H 8.332 8.332 8.101 0.231 RESID 5 (R): N 121.087 121.087 116.297 4.790 RESID 5 (R): HA 4.541 4.541 4.584 -0.043 RESID 5 (R): CA 51.195 51.195 54.450 -3.255 RESID 5 (R): H 8.224 8.224 8.166 0.058 RESID 6 (P): HA 4.239 4.239 4.644 -0.405 RESID 6 (P): CA 58.394 58.394 61.984 -3.590 RESID 7 (P): HA 4.384 4.384 4.625 -0.241 RESID 7 (P): CA 58.572 58.572 62.283 -3.711 RESID 8 (P): HA 4.273 4.273 4.701 -0.428 RESID 8 (P): CA 60.131 60.131 62.588 -2.457 RESID 8 (P): CB 29.097 29.097 33.508 -4.412 RESID 9 (D): N 119.118 119.118 118.060 1.058 RESID 9 (D): HA 4.512 4.512 4.828 -0.316 RESID 9 (D): CA 51.541 51.541 54.196 -2.655 RESID 9 (D): CB 37.499 37.499 40.616 -3.117 RESID 9 (D): H 8.425 8.425 8.729 -0.304 RESID 10 (V): N 118.278 118.278 117.238 1.040 RESID 10 (V): HA 4.206 4.206 3.867 0.339 RESID 10 (V): CA 59.163 59.163 64.068 -4.905 RESID 10 (V): CB 28.998 28.998 31.487 -2.489 RESID 10 (V): H 7.882 7.882 8.066 -0.184 RESID 11 (E): N 123.222 123.222 119.366 3.856 RESID 11 (E): HA 4.048 4.048 4.230 -0.182 RESID 11 (E): CA 55.847 55.847 56.773 -0.926 RESID 11 (E): CB 26.447 26.447 28.886 -2.439 RESID 11 (E): H 8.328 8.328 8.527 -0.199 RESID 12 (G): N 108.993 108.993 109.284 -0.291 RESID 12 (G): CA 42.699 42.699 45.300 -2.601 RESID 12 (G): H 8.361 8.361 7.871 0.490 RESID 13 (M): N 118.074 118.074 118.251 -0.177 RESID 13 (M): HA 4.584 4.584 5.021 -0.437 RESID 13 (M): CB 31.447 31.447 34.701 -3.254 RESID 13 (M): H 7.493 7.493 7.646 -0.153 RESID 14 (T): N 118.968 118.968 115.937 3.031 RESID 14 (T): HA 4.534 4.534 4.159 0.375 RESID 14 (T): CA 60.656 60.656 64.389 -3.734 RESID 14 (T): CB 67.544 67.544 69.052 -1.508 RESID 14 (T): H 8.993 8.993 8.617 0.376 RESID 15 (S): N 123.365 123.365 114.677 8.688 RESID 15 (S): HA 5.017 5.017 4.137 0.880 RESID 15 (S): CB 61.787 61.787 61.777 0.010 RESID 15 (S): H 9.097 9.097 7.999 1.098 RESID 16 (L): N 124.488 124.488 121.623 2.865 RESID 16 (L): HA 5.008 5.008 4.074 0.934 RESID 16 (L): CA 50.359 50.359 56.261 -5.902 RESID 16 (L): CB 41.102 41.102 43.402 -2.300 RESID 16 (L): H 9.495 9.495 7.477 2.018 RESID 17 (K): N 123.276 123.276 118.878 4.398 RESID 17 (K): HA 4.881 4.881 5.314 -0.433 RESID 17 (K): CA 52.425 52.425 54.028 -1.603 RESID 17 (K): CB 32.331 32.331 36.352 -4.021 RESID 17 (K): H 9.239 9.239 8.944 0.295 RESID 18 (V): N 130.086 130.086 120.644 9.442 RESID 18 (V): HA 4.774 4.774 4.623 0.151 RESID 18 (V): CA 58.226 58.226 61.135 -2.909 RESID 18 (V): CB 30.922 30.922 35.267 -4.345 RESID 18 (V): H 9.136 9.136 7.768 1.368 RESID 19 (D): N 125.621 125.621 123.870 1.751 RESID 19 (D): HA 5.178 5.178 5.115 0.063 RESID 19 (D): CA 50.614 50.614 52.933 -2.319 RESID 19 (D): CB 42.547 42.547 45.410 -2.863 RESID 19 (D): H 9.312 9.312 8.737 0.575 RESID 20 (N): N 112.496 112.496 115.348 -2.852 RESID 20 (N): HA 4.477 4.477 4.460 0.017 RESID 20 (N): CA 51.016 51.016 53.764 -2.748 RESID 20 (N): CB 34.619 34.619 37.614 -2.994 RESID 20 (N): H 8.438 8.438 8.705 -0.267 RESID 21 (L): N 114.844 114.844 119.186 -4.342 RESID 21 (L): HA 4.363 4.363 4.171 0.192 RESID 21 (L): CA 51.007 51.007 55.719 -4.712 RESID 21 (L): CB 41.016 41.016 40.849 0.167 RESID 21 (L): H 7.477 7.477 7.791 -0.314 RESID 22 (T): N 111.571 111.571 117.603 -6.032 RESID 22 (T): HA 4.361 4.361 4.349 0.012 RESID 22 (T): CA 58.212 58.212 62.246 -4.034 RESID 22 (T): CB 68.233 68.233 70.209 -1.976 RESID 22 (T): H 8.341 8.341 8.142 0.199 RESID 23 (Y): N 122.008 122.008 119.291 2.717 RESID 23 (Y): HA 4.310 4.310 4.400 -0.090 RESID 23 (Y): CA 56.576 56.576 59.389 -2.813 RESID 23 (Y): CB 34.185 34.185 37.468 -3.283 RESID 23 (Y): H 8.587 8.587 8.795 -0.208 RESID 24 (R): N 114.767 114.767 116.748 -1.981 RESID 24 (R): HA 4.263 4.263 4.671 -0.408 RESID 24 (R): CA 53.096 53.096 55.611 -2.515 RESID 24 (R): CB 27.404 27.404 30.472 -3.068 RESID 24 (R): H 7.262 7.262 7.844 -0.582 RESID 25 (T): N 119.267 119.267 116.623 2.644 RESID 25 (T): HA 4.015 4.015 4.624 -0.609 RESID 25 (T): CA 62.247 62.247 61.048 1.199 RESID 25 (T): CB 65.785 65.785 70.850 -5.066 RESID 25 (T): H 7.348 7.348 7.600 -0.252 RESID 26 (S): N 124.341 124.341 114.851 9.490 RESID 26 (S): HA 4.861 4.861 4.833 0.028 RESID 26 (S): CA 52.864 52.864 55.470 -2.606 RESID 26 (S): CB 61.783 61.783 64.317 -2.534 RESID 26 (S): H 8.319 8.319 8.058 0.261 RESID 27 (P): HA 4.010 4.010 4.316 -0.306 RESID 27 (P): CA 63.083 63.083 65.124 -2.041 RESID 28 (D): N 115.615 115.615 116.868 -1.253 RESID 28 (D): HA 4.376 4.376 4.492 -0.116 RESID 28 (D): CA 54.681 54.681 57.169 -2.488 RESID 28 (D): CB 38.252 38.252 40.742 -2.490 RESID 28 (D): H 8.020 8.020 8.313 -0.293 RESID 29 (T): N 118.079 118.079 117.398 0.681 RESID 29 (T): HA 3.902 3.902 4.209 -0.307 RESID 29 (T): CA 63.729 63.729 66.599 -2.869 RESID 29 (T): CB 65.634 65.634 68.917 -3.283 RESID 29 (T): H 7.766 7.766 7.392 0.374 RESID 30 (L): N 118.985 118.985 120.213 -1.228 RESID 30 (L): HA 4.053 4.053 4.257 -0.204 RESID 30 (L): CA 54.978 54.978 57.550 -2.572 RESID 30 (L): CB 39.831 39.831 40.881 -1.050 RESID 30 (L): H 7.495 7.495 8.247 -0.752 RESID 31 (R): N 119.245 119.245 120.524 -1.279 RESID 31 (R): HA 3.644 3.644 4.245 -0.601 RESID 31 (R): CA 58.356 58.356 58.571 -0.215 RESID 31 (R): H 8.583 8.583 7.695 0.888 RESID 32 (R): N 115.695 115.695 118.807 -3.112 RESID 32 (R): HA 4.072 4.072 4.265 -0.193 RESID 32 (R): CA 56.674 56.674 58.653 -1.979 RESID 32 (R): CB 27.558 27.558 29.421 -1.863 RESID 32 (R): H 7.707 7.707 7.728 -0.021 RESID 33 (V): N 115.500 115.500 118.620 -3.120 RESID 33 (V): HA 3.892 3.892 4.003 -0.111 RESID 33 (V): CA 62.656 62.656 64.962 -2.306 RESID 33 (V): CB 29.556 29.556 32.493 -2.937 RESID 33 (V): H 7.739 7.739 7.889 -0.150 RESID 34 (F): N 116.290 116.290 117.062 -0.772 RESID 34 (F): HA 4.498 4.498 5.061 -0.563 RESID 34 (F): CA 60.028 60.028 59.255 0.773 RESID 34 (F): CB 36.192 36.192 40.823 -4.631 RESID 34 (F): H 8.253 8.253 7.784 0.469 RESID 35 (E): N 119.333 119.333 121.700 -2.367 RESID 35 (E): HA 5.035 5.035 4.038 0.997 RESID 35 (E): CA 54.982 54.982 59.541 -4.559 RESID 35 (E): CB 26.174 26.174 29.528 -3.354 RESID 35 (E): H 8.583 8.583 8.602 -0.019 RESID 36 (K): N 118.341 118.341 117.691 0.650 RESID 36 (K): HA 3.892 3.892 4.123 -0.231 RESID 36 (K): CA 55.459 55.459 58.262 -2.803 RESID 36 (K): CB 29.224 29.224 31.602 -2.378 RESID 36 (K): H 6.871 6.871 8.355 -1.484 RESID 37 (Y): N 115.014 115.014 118.443 -3.429 RESID 37 (Y): HA 4.307 4.307 4.345 -0.038 RESID 37 (Y): CA 56.234 56.234 59.952 -3.718 RESID 37 (Y): CB 36.635 36.635 38.943 -2.308 RESID 37 (Y): H 7.611 7.611 7.666 -0.055 RESID 38 (G): N 104.741 104.741 105.807 -1.066 RESID 38 (G): CA 41.629 41.629 45.322 -3.693 RESID 38 (G): H 7.356 7.356 7.954 -0.598 RESID 39 (R): N 115.783 115.783 118.853 -3.070 RESID 39 (R): HA 4.368 4.368 4.571 -0.203 RESID 39 (R): CA 54.703 54.703 55.080 -0.377 RESID 39 (R): CB 27.852 27.852 32.651 -4.799 RESID 39 (R): H 7.990 7.990 8.041 -0.051 RESID 40 (V): N 130.246 130.246 118.327 11.919 RESID 40 (V): HA 3.699 3.699 3.640 0.059 RESID 40 (V): CA 59.483 59.483 61.261 -1.778 RESID 40 (V): CB 30.299 30.299 34.703 -4.404 RESID 40 (V): H 8.846 8.846 8.313 0.533 RESID 41 (G): N 114.952 114.952 112.648 2.304 RESID 41 (G): CA 42.905 42.905 44.823 -1.918 RESID 41 (G): H 8.943 8.943 8.597 0.346 RESID 42 (D): N 115.344 115.344 117.523 -2.179 RESID 42 (D): HA 4.712 4.712 4.895 -0.183 RESID 42 (D): CA 52.514 52.514 53.536 -1.022 RESID 42 (D): H 7.224 7.224 7.515 -0.291 RESID 43 (V): N 122.703 122.703 121.521 1.182 RESID 43 (V): HA 4.723 4.723 4.284 0.439 RESID 43 (V): CA 59.347 59.347 60.991 -1.644 RESID 43 (V): CB 32.582 32.582 33.303 -0.721 RESID 43 (V): H 7.551 7.551 8.408 -0.857 RESID 44 (Y): N 125.956 125.956 128.887 -2.931 RESID 44 (Y): HA 4.971 4.971 4.577 0.394 RESID 44 (Y): CA 53.306 53.306 57.261 -3.955 RESID 44 (Y): H 9.023 9.023 8.111 0.912 RESID 45 (I): N 129.856 129.856 120.891 8.965 RESID 45 (I): HA 4.256 4.256 4.248 0.008 RESID 45 (I): CA 55.398 55.398 57.873 -2.475 RESID 45 (I): CB 36.314 36.314 40.819 -4.505 RESID 45 (I): H 8.231 8.231 7.513 0.718 RESID 46 (P): HA 3.904 3.904 4.446 -0.542 RESID 46 (P): CA 59.641 59.641 62.157 -2.516 RESID 47 (R): H 8.593 8.593 8.005 0.588 RESID 48 (D): N 125.712 125.712 114.212 11.500 RESID 48 (D): HA 4.382 4.382 4.640 -0.258 RESID 48 (D): CA 52.459 52.459 53.297 -0.838 RESID 48 (D): CB 41.308 41.308 41.991 -0.683 RESID 48 (D): H 8.948 8.948 7.893 1.055 RESID 49 (R): N 125.207 125.207 118.698 6.509 RESID 49 (R): HA 3.696 3.696 4.628 -0.932 RESID 49 (R): CA 55.614 55.614 56.875 -1.261 RESID 49 (R): H 8.688 8.688 8.758 -0.070 RESID 50 (Y): N 117.911 117.911 114.531 3.380 RESID 50 (Y): HA 4.594 4.594 4.883 -0.289 RESID 50 (Y): CA 56.766 56.766 57.295 -0.529 RESID 50 (Y): CB 36.187 36.187 38.321 -2.134 RESID 50 (Y): H 8.449 8.449 7.899 0.550 RESID 51 (T): N 110.450 110.450 111.565 -1.115 RESID 51 (T): HA 4.230 4.230 4.228 0.002 RESID 51 (T): CA 59.620 59.620 61.155 -1.535 RESID 51 (T): CB 67.745 67.745 70.346 -2.601 RESID 51 (T): H 9.141 9.141 7.565 1.576 RESID 52 (K): N 113.570 113.570 119.128 -5.558 RESID 52 (K): HA 3.955 3.955 3.987 -0.032 RESID 52 (K): CA 54.428 54.428 57.863 -3.435 RESID 52 (K): H 7.821 7.821 8.109 -0.288 RESID 53 (E): N 118.364 118.364 120.016 -1.652 RESID 53 (E): HA 4.380 4.380 4.171 0.209 RESID 53 (E): CA 52.641 52.641 56.487 -3.846 RESID 53 (E): CB 28.841 28.841 30.535 -1.694 RESID 53 (E): H 7.714 7.714 7.825 -0.111 RESID 54 (S): N 115.692 115.692 113.162 2.530 RESID 54 (S): CB 61.369 61.369 64.725 -3.356 RESID 54 (S): H 8.705 8.705 8.278 0.427 RESID 55 (R): N 122.170 122.170 121.349 0.821 RESID 55 (R): HA 4.317 4.317 4.798 -0.481 RESID 55 (R): CA 53.794 53.794 54.093 -0.299 RESID 55 (R): H 7.934 7.934 8.318 -0.384 RESID 56 (G): N 106.948 106.948 108.579 -1.631 RESID 56 (G): CA 43.275 43.275 44.986 -1.711 RESID 56 (G): H 8.557 8.557 8.641 -0.084 RESID 57 (F): N 113.487 113.487 115.093 -1.606 RESID 57 (F): HA 5.592 5.592 4.887 0.705 RESID 57 (F): CA 51.911 51.911 55.392 -3.481 RESID 57 (F): CB 39.778 39.778 40.558 -0.780 RESID 57 (F): H 6.936 6.936 7.084 -0.148 RESID 58 (A): N 117.841 117.841 122.307 -4.466 RESID 58 (A): HA 4.748 4.748 4.372 0.376 RESID 58 (A): CA 46.535 46.535 51.478 -4.944 RESID 58 (A): CB 23.598 23.598 20.860 2.738 RESID 58 (A): H 8.848 8.848 8.265 0.583 RESID 59 (F): N 115.981 115.981 127.898 -11.917 RESID 59 (F): HA 5.673 5.673 4.925 0.748 RESID 59 (F): CA 53.862 53.862 57.803 -3.941 RESID 59 (F): CB 37.898 37.898 39.401 -1.502 RESID 59 (F): H 8.824 8.824 8.266 0.558 RESID 60 (V): N 123.120 123.120 128.009 -4.889 RESID 60 (V): HA 4.304 4.304 4.109 0.195 RESID 60 (V): CA 58.931 58.931 62.242 -3.311 RESID 60 (V): CB 31.429 31.429 32.976 -1.547 RESID 60 (V): H 8.581 8.581 7.987 0.594 RESID 61 (R): N 123.954 123.954 121.476 2.478 RESID 61 (R): HA 5.552 5.552 5.211 0.341 RESID 61 (R): CA 50.515 50.515 54.246 -3.731 RESID 61 (R): H 8.727 8.727 8.932 -0.205 RESID 62 (F): N 121.921 121.921 122.785 -0.864 RESID 62 (F): HA 4.903 4.903 4.703 0.200 RESID 62 (F): CA 54.566 54.566 56.124 -1.558 RESID 62 (F): CB 39.886 39.886 42.653 -2.767 RESID 62 (F): H 9.127 9.127 8.342 0.785 RESID 63 (H): N 120.064 120.064 117.642 2.422 RESID 63 (H): HA 4.338 4.338 4.778 -0.440 RESID 63 (H): CA 57.261 57.261 56.230 1.031 RESID 63 (H): CB 27.288 27.288 31.123 -3.836 RESID 63 (H): H 7.982 7.982 8.959 -0.977 RESID 64 (D): N 119.665 119.665 121.966 -2.301 RESID 64 (D): HA 5.059 5.059 4.815 0.244 RESID 64 (D): CA 50.195 50.195 55.047 -4.852 RESID 64 (D): CB 41.098 41.098 41.679 -0.581 RESID 64 (D): H 9.096 9.096 8.513 0.583 RESID 65 (K): N 127.804 127.804 127.223 0.581 RESID 65 (K): HA 3.845 3.845 3.967 -0.122 RESID 65 (K): CA 57.396 57.396 59.690 -2.293 RESID 65 (K): CB 30.246 30.246 32.597 -2.351 RESID 65 (K): H 8.784 8.784 8.858 -0.074 RESID 66 (R): N 118.451 118.451 116.817 1.634 RESID 66 (R): HA 4.070 4.070 4.158 -0.088 RESID 66 (R): CA 56.139 56.139 59.037 -2.898 RESID 66 (R): CB 26.766 26.766 28.961 -2.195 RESID 66 (R): H 8.600 8.600 8.550 0.050 RESID 67 (D): N 119.627 119.627 118.406 1.221 RESID 67 (D): HA 4.194 4.194 4.660 -0.466 RESID 67 (D): CA 54.233 54.233 56.886 -2.653 RESID 67 (D): CB 37.996 37.996 40.570 -2.574 RESID 67 (D): H 7.089 7.089 8.561 -1.472 RESID 68 (A): N 119.421 119.421 123.559 -4.138 RESID 68 (A): HA 2.964 2.964 3.660 -0.696 RESID 68 (A): CA 51.703 51.703 55.041 -3.338 RESID 68 (A): CB 15.668 15.668 18.698 -3.030 RESID 68 (A): H 6.832 6.832 7.687 -0.855 RESID 69 (E): N 117.506 117.506 116.506 1.000 RESID 69 (E): HA 3.658 3.658 4.006 -0.348 RESID 69 (E): CA 57.162 57.162 58.407 -1.245 RESID 69 (E): CB 26.425 26.425 29.291 -2.866 RESID 69 (E): H 8.011 8.011 8.008 0.003 RESID 70 (D): N 120.487 120.487 120.958 -0.471 RESID 70 (D): HA 4.266 4.266 4.454 -0.188 RESID 70 (D): CA 54.488 54.488 56.702 -2.214 RESID 70 (D): CB 37.462 37.462 41.107 -3.645 RESID 70 (D): H 8.020 8.020 7.534 0.486 RESID 71 (A): N 122.179 122.179 120.655 1.524 RESID 71 (A): HA 2.775 2.775 3.284 -0.509 RESID 71 (A): CA 51.745 51.745 54.580 -2.834 RESID 71 (A): CB 17.208 17.208 18.547 -1.339 RESID 71 (A): H 8.118 8.118 7.441 0.677 RESID 72 (M): N 118.380 118.380 114.815 3.565 RESID 72 (M): HA 3.655 3.655 4.167 -0.512 RESID 72 (M): CA 57.188 57.188 58.572 -1.385 RESID 72 (M): CB 30.409 30.409 32.567 -2.158 RESID 72 (M): H 8.279 8.279 7.456 0.823 RESID 73 (D): N 117.030 117.030 120.053 -3.023 RESID 73 (D): HA 4.327 4.327 4.516 -0.189 RESID 73 (D): CA 54.059 54.059 55.557 -1.498 RESID 73 (D): CB 38.093 38.093 40.825 -2.732 RESID 73 (D): H 7.749 7.749 7.863 -0.114 RESID 74 (A): N 117.995 117.995 118.638 -0.643 RESID 74 (A): HA 4.124 4.124 4.570 -0.446 RESID 74 (A): CA 51.334 51.334 52.822 -1.488 RESID 74 (A): CB 17.659 17.659 20.791 -3.132 RESID 74 (A): H 7.347 7.347 7.180 0.167 RESID 75 (M): N 112.202 112.202 116.609 -4.407 RESID 75 (M): HA 4.742 4.742 4.551 0.191 RESID 75 (M): CA 50.546 50.546 55.751 -5.205 RESID 75 (M): H 8.057 8.057 7.649 0.408 RESID 76 (D): N 120.043 120.043 120.683 -0.640 RESID 76 (D): HA 4.386 4.386 4.426 -0.040 RESID 76 (D): CA 54.945 54.945 56.355 -1.409 RESID 76 (D): CB 38.604 38.604 41.092 -2.488 RESID 76 (D): H 7.825 7.825 7.635 0.190 RESID 77 (G): N 117.743 117.743 112.566 5.177 RESID 77 (G): CA 43.016 43.016 45.724 -2.708 RESID 77 (G): H 8.636 8.636 8.111 0.525 RESID 78 (A): N 123.755 123.755 123.065 0.690 RESID 78 (A): HA 4.319 4.319 4.441 -0.122 RESID 78 (A): CA 49.036 49.036 51.449 -2.413 RESID 78 (A): CB 17.448 17.448 18.725 -1.277 RESID 78 (A): H 7.909 7.909 7.711 0.198 RESID 79 (V): N 118.703 118.703 116.567 2.136 RESID 79 (V): HA 4.613 4.613 4.108 0.505 RESID 79 (V): CB 29.572 29.572 32.729 -3.157 RESID 79 (V): H 8.083 8.083 7.217 0.866 RESID 80 (L): N 129.473 129.473 117.074 12.399 RESID 80 (L): HA 4.543 4.543 4.780 -0.237 RESID 80 (L): CA 51.942 51.942 55.010 -3.068 RESID 80 (L): CB 42.585 42.585 42.763 -0.178 RESID 80 (L): H 8.895 8.895 8.663 0.232 RESID 81 (D): N 129.660 129.660 120.071 9.589 RESID 81 (D): HA 4.229 4.229 4.891 -0.662 RESID 81 (D): CA 52.252 52.252 54.143 -1.891 RESID 81 (D): CB 37.272 37.272 42.241 -4.969 RESID 81 (D): H 9.428 9.428 8.279 1.149 RESID 82 (G): N 100.557 100.557 108.520 -7.963 RESID 82 (G): CA 42.881 42.881 45.116 -2.235 RESID 82 (G): H 7.978 7.978 7.998 -0.020 RESID 83 (R): N 120.104 120.104 118.065 2.039 RESID 83 (R): HA 4.550 4.550 4.653 -0.103 RESID 83 (R): CA 51.106 51.106 55.258 -4.152 RESID 83 (R): CB 30.645 30.645 32.784 -2.139 RESID 83 (R): H 7.493 7.493 7.696 -0.203 RESID 84 (E): N 121.206 121.206 117.756 3.450 RESID 84 (E): HA 4.303 4.303 4.658 -0.355 RESID 84 (E): CA 53.429 53.429 56.751 -3.322 RESID 84 (E): CB 27.126 27.126 32.984 -5.859 RESID 84 (E): H 8.352 8.352 8.707 -0.355 RESID 85 (L): N 127.970 127.970 118.222 9.748 RESID 85 (L): HA 4.562 4.562 4.883 -0.321 RESID 85 (L): CA 52.523 52.523 53.472 -0.949 RESID 85 (L): CB 40.811 40.811 45.438 -4.627 RESID 85 (L): H 9.349 9.349 7.806 1.543 RESID 86 (R): N 121.001 121.001 121.181 -0.180 RESID 86 (R): HA 5.174 5.174 4.937 0.237 RESID 86 (R): CA 51.595 51.595 55.067 -3.472 RESID 86 (R): CB 29.692 29.692 32.575 -2.883 RESID 86 (R): H 7.512 7.512 8.354 -0.842 RESID 87 (V): N 125.999 125.999 123.638 2.361 RESID 87 (V): HA 4.938 4.938 4.864 0.074 RESID 87 (V): CA 58.766 58.766 60.378 -1.612 RESID 87 (V): H 9.437 9.437 8.206 1.231 RESID 88 (Q): N 121.684 121.684 124.184 -2.500 RESID 88 (Q): HA 4.969 4.969 4.602 0.367 RESID 88 (Q): CA 50.899 50.899 53.293 -2.394 RESID 88 (Q): CB 31.157 31.157 33.027 -1.870 RESID 88 (Q): H 8.301 8.301 8.180 0.121 RESID 89 (M): N 121.937 121.937 120.139 1.798 RESID 89 (M): HA 4.529 4.529 4.476 0.053 RESID 89 (M): CA 53.328 53.328 54.334 -1.006 RESID 89 (M): CB 28.750 28.750 32.816 -4.066 RESID 89 (M): H 8.714 8.714 8.595 0.118 RESID 90 (A): N 126.984 126.984 128.288 -1.304 RESID 90 (A): HA 4.417 4.417 4.250 0.167 RESID 90 (A): CA 49.803 49.803 52.239 -2.436 RESID 90 (A): CB 15.252 15.252 19.674 -4.422 RESID 90 (A): H 8.437 8.437 8.406 0.031 RESID 91 (R): H 9.886 9.886 8.728 1.158 RESID 93 (G): CA 41.736 41.736 44.650 -2.914 RESID 94 (R): N 120.921 120.921 118.832 2.089 RESID 94 (R): H 8.245 8.245 8.140 0.105 RESID 95 (P): HA 4.593 4.593 4.285 0.308 RESID 95 (P): CA 58.989 58.989 63.008 -4.019 RESID 96 (P): HA 4.317 4.317 4.436 -0.119 RESID 96 (P): CA 60.395 60.395 63.906 -3.511 RESID 96 (P): CB 29.261 29.261 32.500 -3.239 RESID 97 (D): N 119.855 119.855 115.981 3.874 RESID 97 (D): HA 4.492 4.492 4.653 -0.161 RESID 97 (D): CA 51.415 51.415 52.983 -1.567 RESID 97 (D): CB 38.553 38.553 42.284 -3.731 RESID 97 (D): H 8.196 8.196 7.312 0.884 RESID 98 (S): N 116.150 116.150 114.508 1.642 RESID 98 (S): HA 4.286 4.286 4.443 -0.157 RESID 98 (S): CA 55.729 55.729 60.272 -4.543 RESID 98 (S): CB 61.088 61.088 63.897 -2.808 RESID 98 (S): H 8.070 8.070 8.583 -0.513 RESID 99 (H): N 119.771 119.771 112.107 7.664 RESID 99 (H): CB 27.067 27.067 29.721 -2.654 RESID 99 (H): H 8.322 8.322 7.590 0.732 N HA C CA CB H RESID 3 (Y): 4.210 0.502 ----- ----- 0.118 -0.397 RESID 4 (G): 2.930 ----- ----- ----- ----- 0.231 RESID 5 (R): 4.790 -0.043 ----- -3.255 ----- 0.058 RESID 6 (P): ----- -0.405 ----- -3.590 ----- ----- RESID 7 (P): ----- -0.241 ----- -3.711 ----- ----- RESID 8 (P): ----- -0.428 ----- -2.457 -4.412 ----- RESID 9 (D): 1.058 -0.316 ----- -2.655 -3.117 -0.304 RESID 10 (V): 1.040 0.339 ----- -4.905 -2.489 -0.184 RESID 11 (E): 3.856 -0.182 ----- -0.926 -2.439 -0.199 RESID 12 (G): -0.291 ----- ----- -2.601 ----- 0.490 RESID 13 (M): -0.177 -0.437 ----- ----- -3.254 -0.153 RESID 14 (T): 3.031 0.375 ----- -3.734 -1.508 0.376 RESID 15 (S): 8.688 0.880 ----- ----- 0.010 1.098 RESID 16 (L): 2.865 0.934 ----- -5.902 -2.300 2.018 RESID 17 (K): 4.398 -0.433 ----- -1.603 -4.021 0.295 RESID 18 (V): 9.442 0.151 ----- -2.909 -4.345 1.368 RESID 19 (D): 1.751 0.063 ----- -2.319 -2.863 0.575 RESID 20 (N): -2.852 0.017 ----- -2.748 -2.994 -0.267 RESID 21 (L): -4.342 0.192 ----- -4.712 0.167 -0.314 RESID 22 (T): -6.032 0.012 ----- -4.034 -1.976 0.199 RESID 23 (Y): 2.717 -0.090 ----- -2.813 -3.283 -0.208 RESID 24 (R): -1.981 -0.408 ----- -2.515 -3.068 -0.582 RESID 25 (T): 2.644 -0.609 ----- 1.199 -5.066 -0.252 RESID 26 (S): 9.490 0.028 ----- -2.606 -2.534 0.261 RESID 27 (P): ----- -0.306 ----- -2.041 ----- ----- RESID 28 (D): -1.253 -0.116 ----- -2.488 -2.490 -0.293 RESID 29 (T): 0.681 -0.307 ----- -2.869 -3.283 0.374 RESID 30 (L): -1.228 -0.204 ----- -2.572 -1.050 -0.752 RESID 31 (R): -1.279 -0.601 ----- -0.215 ----- 0.888 RESID 32 (R): -3.112 -0.193 ----- -1.979 -1.863 -0.021 RESID 33 (V): -3.120 -0.111 ----- -2.306 -2.937 -0.150 RESID 34 (F): -0.772 -0.563 ----- 0.773 -4.631 0.469 RESID 35 (E): -2.367 0.997 ----- -4.559 -3.354 -0.019 RESID 36 (K): 0.650 -0.231 ----- -2.803 -2.378 -1.484 RESID 37 (Y): -3.429 -0.038 ----- -3.718 -2.308 -0.055 RESID 38 (G): -1.066 ----- ----- -3.693 ----- -0.598 RESID 39 (R): -3.070 -0.203 ----- -0.377 -4.799 -0.051 RESID 40 (V): 11.919 0.059 ----- -1.778 -4.404 0.533 RESID 41 (G): 2.304 ----- ----- -1.918 ----- 0.346 RESID 42 (D): -2.179 -0.183 ----- -1.022 ----- -0.291 RESID 43 (V): 1.182 0.439 ----- -1.644 -0.721 -0.857 RESID 44 (Y): -2.931 0.394 ----- -3.955 ----- 0.912 RESID 45 (I): 8.965 0.008 ----- -2.475 -4.505 0.718 RESID 46 (P): ----- -0.542 ----- -2.516 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.588 RESID 48 (D): 11.500 -0.258 ----- -0.838 -0.683 1.055 RESID 49 (R): 6.509 -0.932 ----- -1.261 ----- -0.070 RESID 50 (Y): 3.380 -0.289 ----- -0.529 -2.134 0.550 RESID 51 (T): -1.115 0.002 ----- -1.535 -2.601 1.576 RESID 52 (K): -5.558 -0.032 ----- -3.435 ----- -0.288 RESID 53 (E): -1.652 0.209 ----- -3.846 -1.694 -0.111 RESID 54 (S): 2.530 ----- ----- ----- -3.356 0.427 RESID 55 (R): 0.821 -0.481 ----- -0.299 ----- -0.384 RESID 56 (G): -1.631 ----- ----- -1.711 ----- -0.084 RESID 57 (F): -1.606 0.705 ----- -3.481 -0.780 -0.148 RESID 58 (A): -4.466 0.376 ----- -4.944 2.738 0.583 RESID 59 (F): -11.917 0.748 ----- -3.941 -1.502 0.558 RESID 60 (V): -4.889 0.195 ----- -3.311 -1.547 0.594 RESID 61 (R): 2.478 0.341 ----- -3.731 ----- -0.205 RESID 62 (F): -0.864 0.200 ----- -1.558 -2.767 0.785 RESID 63 (H): 2.422 -0.440 ----- 1.031 -3.836 -0.977 RESID 64 (D): -2.301 0.244 ----- -4.852 -0.581 0.583 RESID 65 (K): 0.581 -0.122 ----- -2.293 -2.351 -0.074 RESID 66 (R): 1.634 -0.088 ----- -2.898 -2.195 0.050 RESID 67 (D): 1.221 -0.466 ----- -2.653 -2.574 -1.472 RESID 68 (A): -4.138 -0.696 ----- -3.338 -3.030 -0.855 RESID 69 (E): 1.000 -0.348 ----- -1.245 -2.866 0.003 RESID 70 (D): -0.471 -0.188 ----- -2.214 -3.645 0.486 RESID 71 (A): 1.524 -0.509 ----- -2.834 -1.339 0.677 RESID 72 (M): 3.565 -0.512 ----- -1.385 -2.158 0.823 RESID 73 (D): -3.023 -0.189 ----- -1.498 -2.732 -0.114 RESID 74 (A): -0.643 -0.446 ----- -1.488 -3.132 0.167 RESID 75 (M): -4.407 0.191 ----- -5.205 ----- 0.408 RESID 76 (D): -0.640 -0.040 ----- -1.409 -2.488 0.190 RESID 77 (G): 5.177 ----- ----- -2.708 ----- 0.525 RESID 78 (A): 0.690 -0.122 ----- -2.413 -1.277 0.198 RESID 79 (V): 2.136 0.505 ----- ----- -3.157 0.866 RESID 80 (L): 12.399 -0.237 ----- -3.068 -0.178 0.232 RESID 81 (D): 9.589 -0.662 ----- -1.891 -4.969 1.149 RESID 82 (G): -7.963 ----- ----- -2.235 ----- -0.020 RESID 83 (R): 2.039 -0.103 ----- -4.152 -2.139 -0.203 RESID 84 (E): 3.450 -0.355 ----- -3.322 -5.859 -0.355 RESID 85 (L): 9.748 -0.321 ----- -0.949 -4.627 1.543 RESID 86 (R): -0.180 0.237 ----- -3.472 -2.883 -0.842 RESID 87 (V): 2.361 0.074 ----- -1.612 ----- 1.231 RESID 88 (Q): -2.500 0.367 ----- -2.394 -1.870 0.121 RESID 89 (M): 1.798 0.053 ----- -1.006 -4.066 0.118 RESID 90 (A): -1.304 0.167 ----- -2.436 -4.422 0.031 RESID 91 (R): ----- ----- ----- ----- ----- 1.158 RESID 93 (G): ----- ----- ----- -2.914 ----- ----- RESID 94 (R): 2.089 ----- ----- ----- ----- 0.105 RESID 95 (P): ----- 0.308 ----- -4.019 ----- ----- RESID 96 (P): ----- -0.119 ----- -3.511 -3.239 ----- RESID 97 (D): 3.874 -0.161 ----- -1.567 -3.731 0.884 RESID 98 (S): 1.642 -0.157 ----- -4.543 -2.808 -0.513 RESID 99 (H): 7.664 ----- ----- ----- -2.654 0.732 DATA CS_STAT_INFO N RMS: 4.549 ppm Count: 87 Average Difference: -0.999 +/- 4.463 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 100 Average Difference: 0.049 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.882 ppm Count: 87 Average Difference: 2.539 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 2.990 ppm Count: 71 Average Difference: 2.618 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 89 Average Difference: -0.176 +/- 0.638 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 114.252 2.113 RESID 2 (S): HA 4.398 4.398 4.703 -0.305 RESID 2 (S): CA 55.706 55.706 58.082 -2.376 RESID 2 (S): CB 61.260 61.260 64.740 -3.480 RESID 2 (S): H 8.112 8.112 8.005 0.107 RESID 3 (Y): N 121.885 121.885 123.336 -1.451 RESID 3 (Y): HA 4.634 4.634 3.983 0.651 RESID 3 (Y): CB 36.183 36.183 37.424 -1.241 RESID 3 (Y): H 8.155 8.155 9.125 -0.970 RESID 4 (G): N 109.771 109.771 108.438 1.333 RESID 4 (G): H 8.332 8.332 8.532 -0.200 RESID 5 (R): N 121.087 121.087 121.031 0.056 RESID 5 (R): HA 4.541 4.541 4.533 0.008 RESID 5 (R): CA 51.195 51.195 54.918 -3.723 RESID 5 (R): H 8.224 8.224 7.859 0.365 RESID 6 (P): HA 4.239 4.239 4.595 -0.356 RESID 6 (P): CA 58.394 58.394 62.078 -3.684 RESID 7 (P): HA 4.384 4.384 4.809 -0.425 RESID 7 (P): CA 58.572 58.572 61.812 -3.240 RESID 8 (P): HA 4.273 4.273 4.675 -0.402 RESID 8 (P): CA 60.131 60.131 62.689 -2.558 RESID 8 (P): CB 29.097 29.097 33.851 -4.754 RESID 9 (D): N 119.118 119.118 117.480 1.638 RESID 9 (D): HA 4.512 4.512 4.954 -0.442 RESID 9 (D): CA 51.541 51.541 53.574 -2.033 RESID 9 (D): CB 37.499 37.499 40.715 -3.216 RESID 9 (D): H 8.425 8.425 8.282 0.143 RESID 10 (V): N 118.278 118.278 116.625 1.653 RESID 10 (V): HA 4.206 4.206 3.804 0.402 RESID 10 (V): CA 59.163 59.163 64.611 -5.448 RESID 10 (V): CB 28.998 28.998 31.836 -2.838 RESID 10 (V): H 7.882 7.882 8.016 -0.134 RESID 11 (E): N 123.222 123.222 118.218 5.004 RESID 11 (E): HA 4.048 4.048 4.203 -0.155 RESID 11 (E): CA 55.847 55.847 56.659 -0.812 RESID 11 (E): CB 26.447 26.447 28.984 -2.537 RESID 11 (E): H 8.328 8.328 8.073 0.255 RESID 12 (G): N 108.993 108.993 106.990 2.003 RESID 12 (G): CA 42.699 42.699 44.964 -2.265 RESID 12 (G): H 8.361 8.361 8.017 0.344 RESID 13 (M): N 118.074 118.074 119.492 -1.418 RESID 13 (M): HA 4.584 4.584 4.255 0.329 RESID 13 (M): CB 31.447 31.447 33.149 -1.702 RESID 13 (M): H 7.493 7.493 8.025 -0.532 RESID 14 (T): N 118.968 118.968 116.699 2.269 RESID 14 (T): HA 4.534 4.534 4.143 0.391 RESID 14 (T): CA 60.656 60.656 65.144 -4.488 RESID 14 (T): CB 67.544 67.544 68.969 -1.425 RESID 14 (T): H 8.993 8.993 8.557 0.436 RESID 15 (S): N 123.365 123.365 116.655 6.710 RESID 15 (S): HA 5.017 5.017 4.105 0.912 RESID 15 (S): CB 61.787 61.787 61.929 -0.142 RESID 15 (S): H 9.097 9.097 7.864 1.233 RESID 16 (L): N 124.488 124.488 122.186 2.302 RESID 16 (L): HA 5.008 5.008 4.086 0.922 RESID 16 (L): CA 50.359 50.359 56.405 -6.046 RESID 16 (L): CB 41.102 41.102 43.048 -1.946 RESID 16 (L): H 9.495 9.495 7.482 2.013 RESID 17 (K): N 123.276 123.276 120.772 2.504 RESID 17 (K): HA 4.881 4.881 5.236 -0.355 RESID 17 (K): CA 52.425 52.425 54.218 -1.794 RESID 17 (K): CB 32.331 32.331 35.922 -3.591 RESID 17 (K): H 9.239 9.239 8.852 0.387 RESID 18 (V): N 130.086 130.086 121.582 8.504 RESID 18 (V): HA 4.774 4.774 4.987 -0.213 RESID 18 (V): CA 58.226 58.226 59.785 -1.559 RESID 18 (V): CB 30.922 30.922 35.586 -4.664 RESID 18 (V): H 9.136 9.136 7.635 1.501 RESID 19 (D): N 125.621 125.621 125.739 -0.118 RESID 19 (D): HA 5.178 5.178 5.022 0.156 RESID 19 (D): CA 50.614 50.614 53.365 -2.751 RESID 19 (D): CB 42.547 42.547 44.943 -2.396 RESID 19 (D): H 9.312 9.312 8.769 0.543 RESID 20 (N): N 112.496 112.496 115.220 -2.724 RESID 20 (N): HA 4.477 4.477 4.449 0.028 RESID 20 (N): CA 51.016 51.016 53.662 -2.646 RESID 20 (N): CB 34.619 34.619 37.941 -3.322 RESID 20 (N): H 8.438 8.438 8.715 -0.277 RESID 21 (L): N 114.844 114.844 118.465 -3.621 RESID 21 (L): HA 4.363 4.363 4.114 0.249 RESID 21 (L): CA 51.007 51.007 55.843 -4.835 RESID 21 (L): CB 41.016 41.016 41.198 -0.182 RESID 21 (L): H 7.477 7.477 8.043 -0.566 RESID 22 (T): N 111.571 111.571 117.795 -6.224 RESID 22 (T): HA 4.361 4.361 4.441 -0.080 RESID 22 (T): CA 58.212 58.212 62.070 -3.858 RESID 22 (T): CB 68.233 68.233 70.227 -1.994 RESID 22 (T): H 8.341 8.341 8.078 0.263 RESID 23 (Y): N 122.008 122.008 119.299 2.709 RESID 23 (Y): HA 4.310 4.310 4.285 0.025 RESID 23 (Y): CA 56.576 56.576 59.006 -2.430 RESID 23 (Y): CB 34.185 34.185 37.237 -3.052 RESID 23 (Y): H 8.587 8.587 8.830 -0.243 RESID 24 (R): N 114.767 114.767 114.095 0.672 RESID 24 (R): HA 4.263 4.263 4.529 -0.266 RESID 24 (R): CA 53.096 53.096 55.321 -2.225 RESID 24 (R): CB 27.404 27.404 30.651 -3.247 RESID 24 (R): H 7.262 7.262 7.563 -0.301 RESID 25 (T): N 119.267 119.267 117.357 1.910 RESID 25 (T): HA 4.015 4.015 4.685 -0.670 RESID 25 (T): CA 62.247 62.247 61.314 0.933 RESID 25 (T): CB 65.785 65.785 71.307 -5.522 RESID 25 (T): H 7.348 7.348 7.750 -0.402 RESID 26 (S): N 124.341 124.341 114.441 9.900 RESID 26 (S): HA 4.861 4.861 4.891 -0.030 RESID 26 (S): CA 52.864 52.864 55.535 -2.671 RESID 26 (S): CB 61.783 61.783 64.369 -2.586 RESID 26 (S): H 8.319 8.319 8.109 0.210 RESID 27 (P): HA 4.010 4.010 4.365 -0.355 RESID 27 (P): CA 63.083 63.083 65.008 -1.925 RESID 28 (D): N 115.615 115.615 118.044 -2.429 RESID 28 (D): HA 4.376 4.376 4.398 -0.022 RESID 28 (D): CA 54.681 54.681 57.973 -3.292 RESID 28 (D): CB 38.252 38.252 40.321 -2.069 RESID 28 (D): H 8.020 8.020 8.491 -0.471 RESID 29 (T): N 118.079 118.079 117.119 0.960 RESID 29 (T): HA 3.902 3.902 4.156 -0.254 RESID 29 (T): CA 63.729 63.729 66.256 -2.527 RESID 29 (T): CB 65.634 65.634 68.901 -3.267 RESID 29 (T): H 7.766 7.766 7.539 0.227 RESID 30 (L): N 118.985 118.985 120.555 -1.570 RESID 30 (L): HA 4.053 4.053 4.233 -0.180 RESID 30 (L): CA 54.978 54.978 57.576 -2.598 RESID 30 (L): CB 39.831 39.831 40.983 -1.152 RESID 30 (L): H 7.495 7.495 8.299 -0.804 RESID 31 (R): N 119.245 119.245 120.635 -1.390 RESID 31 (R): HA 3.644 3.644 4.178 -0.534 RESID 31 (R): CA 58.356 58.356 58.617 -0.262 RESID 31 (R): H 8.583 8.583 7.772 0.811 RESID 32 (R): N 115.695 115.695 118.021 -2.326 RESID 32 (R): HA 4.072 4.072 4.266 -0.194 RESID 32 (R): CA 56.674 56.674 58.284 -1.610 RESID 32 (R): CB 27.558 27.558 29.153 -1.595 RESID 32 (R): H 7.707 7.707 7.701 0.006 RESID 33 (V): N 115.500 115.500 117.966 -2.466 RESID 33 (V): HA 3.892 3.892 4.100 -0.208 RESID 33 (V): CA 62.656 62.656 64.287 -1.631 RESID 33 (V): CB 29.556 29.556 32.264 -2.708 RESID 33 (V): H 7.739 7.739 7.967 -0.228 RESID 34 (F): N 116.290 116.290 117.141 -0.851 RESID 34 (F): HA 4.498 4.498 4.983 -0.485 RESID 34 (F): CA 60.028 60.028 59.264 0.764 RESID 34 (F): CB 36.192 36.192 41.282 -5.090 RESID 34 (F): H 8.253 8.253 7.731 0.522 RESID 35 (E): N 119.333 119.333 121.485 -2.152 RESID 35 (E): HA 5.035 5.035 4.048 0.987 RESID 35 (E): CA 54.982 54.982 59.401 -4.419 RESID 35 (E): CB 26.174 26.174 29.520 -3.346 RESID 35 (E): H 8.583 8.583 8.616 -0.033 RESID 36 (K): N 118.341 118.341 117.321 1.020 RESID 36 (K): HA 3.892 3.892 4.121 -0.229 RESID 36 (K): CA 55.459 55.459 58.179 -2.720 RESID 36 (K): CB 29.224 29.224 31.500 -2.276 RESID 36 (K): H 6.871 6.871 8.389 -1.518 RESID 37 (Y): N 115.014 115.014 118.771 -3.757 RESID 37 (Y): HA 4.307 4.307 4.384 -0.077 RESID 37 (Y): CA 56.234 56.234 60.016 -3.782 RESID 37 (Y): CB 36.635 36.635 39.130 -2.495 RESID 37 (Y): H 7.611 7.611 7.647 -0.036 RESID 38 (G): N 104.741 104.741 105.927 -1.186 RESID 38 (G): CA 41.629 41.629 45.437 -3.808 RESID 38 (G): H 7.356 7.356 7.914 -0.558 RESID 39 (R): N 115.783 115.783 119.334 -3.551 RESID 39 (R): HA 4.368 4.368 4.594 -0.226 RESID 39 (R): CA 54.703 54.703 55.066 -0.362 RESID 39 (R): CB 27.852 27.852 32.907 -5.055 RESID 39 (R): H 7.990 7.990 8.084 -0.094 RESID 40 (V): N 130.246 130.246 117.852 12.394 RESID 40 (V): HA 3.699 3.699 3.592 0.107 RESID 40 (V): CA 59.483 59.483 60.890 -1.407 RESID 40 (V): CB 30.299 30.299 35.281 -4.982 RESID 40 (V): H 8.846 8.846 8.365 0.481 RESID 41 (G): N 114.952 114.952 112.174 2.778 RESID 41 (G): CA 42.905 42.905 45.785 -2.880 RESID 41 (G): H 8.943 8.943 8.546 0.397 RESID 42 (D): N 115.344 115.344 115.981 -0.637 RESID 42 (D): HA 4.712 4.712 4.632 0.080 RESID 42 (D): CA 52.514 52.514 53.582 -1.068 RESID 42 (D): H 7.224 7.224 7.443 -0.219 RESID 43 (V): N 122.703 122.703 114.208 8.495 RESID 43 (V): HA 4.723 4.723 4.400 0.323 RESID 43 (V): CA 59.347 59.347 60.709 -1.362 RESID 43 (V): CB 32.582 32.582 34.823 -2.241 RESID 43 (V): H 7.551 7.551 7.673 -0.122 RESID 44 (Y): N 125.956 125.956 125.778 0.178 RESID 44 (Y): HA 4.971 4.971 4.764 0.207 RESID 44 (Y): CA 53.306 53.306 57.474 -4.168 RESID 44 (Y): H 9.023 9.023 7.938 1.085 RESID 45 (I): N 129.856 129.856 122.557 7.299 RESID 45 (I): HA 4.256 4.256 3.960 0.296 RESID 45 (I): CA 55.398 55.398 57.760 -2.362 RESID 45 (I): CB 36.314 36.314 39.474 -3.160 RESID 45 (I): H 8.231 8.231 7.809 0.422 RESID 46 (P): HA 3.904 3.904 4.305 -0.401 RESID 46 (P): CA 59.641 59.641 62.726 -3.085 RESID 47 (R): H 8.593 8.593 8.586 0.007 RESID 48 (D): N 125.712 125.712 121.096 4.616 RESID 48 (D): HA 4.382 4.382 4.600 -0.218 RESID 48 (D): CA 52.459 52.459 53.775 -1.316 RESID 48 (D): CB 41.308 41.308 41.930 -0.622 RESID 48 (D): H 8.948 8.948 8.109 0.839 RESID 49 (R): N 125.207 125.207 121.583 3.624 RESID 49 (R): HA 3.696 3.696 4.064 -0.368 RESID 49 (R): CA 55.614 55.614 57.702 -2.088 RESID 49 (R): H 8.688 8.688 8.580 0.108 RESID 50 (Y): N 117.911 117.911 112.310 5.601 RESID 50 (Y): HA 4.594 4.594 4.887 -0.293 RESID 50 (Y): CA 56.766 56.766 56.688 0.078 RESID 50 (Y): CB 36.187 36.187 39.247 -3.060 RESID 50 (Y): H 8.449 8.449 6.757 1.692 RESID 51 (T): N 110.450 110.450 110.576 -0.126 RESID 51 (T): HA 4.230 4.230 4.483 -0.253 RESID 51 (T): CA 59.620 59.620 62.310 -2.690 RESID 51 (T): CB 67.745 67.745 71.966 -4.221 RESID 51 (T): H 9.141 9.141 7.719 1.422 RESID 52 (K): N 113.570 113.570 120.509 -6.939 RESID 52 (K): HA 3.955 3.955 3.806 0.149 RESID 52 (K): CA 54.428 54.428 57.664 -3.236 RESID 52 (K): H 7.821 7.821 8.281 -0.460 RESID 53 (E): N 118.364 118.364 115.258 3.106 RESID 53 (E): HA 4.380 4.380 4.179 0.201 RESID 53 (E): CA 52.641 52.641 56.930 -4.289 RESID 53 (E): CB 28.841 28.841 29.690 -0.849 RESID 53 (E): H 7.714 7.714 7.698 0.016 RESID 54 (S): N 115.692 115.692 115.802 -0.110 RESID 54 (S): CB 61.369 61.369 63.759 -2.390 RESID 54 (S): H 8.705 8.705 8.034 0.671 RESID 55 (R): N 122.170 122.170 120.332 1.838 RESID 55 (R): HA 4.317 4.317 4.532 -0.215 RESID 55 (R): CA 53.794 53.794 55.907 -2.113 RESID 55 (R): H 7.934 7.934 8.396 -0.462 RESID 56 (G): N 106.948 106.948 108.329 -1.381 RESID 56 (G): CA 43.275 43.275 46.219 -2.944 RESID 56 (G): H 8.557 8.557 8.000 0.557 RESID 57 (F): N 113.487 113.487 113.626 -0.139 RESID 57 (F): HA 5.592 5.592 4.894 0.698 RESID 57 (F): CA 51.911 51.911 54.647 -2.736 RESID 57 (F): CB 39.778 39.778 40.845 -1.067 RESID 57 (F): H 6.936 6.936 7.559 -0.623 RESID 58 (A): N 117.841 117.841 121.812 -3.971 RESID 58 (A): HA 4.748 4.748 4.167 0.581 RESID 58 (A): CA 46.535 46.535 51.337 -4.802 RESID 58 (A): CB 23.598 23.598 20.497 3.101 RESID 58 (A): H 8.848 8.848 8.124 0.724 RESID 59 (F): N 115.981 115.981 126.289 -10.308 RESID 59 (F): HA 5.673 5.673 4.726 0.947 RESID 59 (F): CA 53.862 53.862 58.165 -4.303 RESID 59 (F): CB 37.898 37.898 39.389 -1.491 RESID 59 (F): H 8.824 8.824 7.764 1.060 RESID 60 (V): N 123.120 123.120 127.332 -4.212 RESID 60 (V): HA 4.304 4.304 4.274 0.030 RESID 60 (V): CA 58.931 58.931 60.766 -1.835 RESID 60 (V): CB 31.429 31.429 33.856 -2.427 RESID 60 (V): H 8.581 8.581 7.716 0.865 RESID 61 (R): N 123.954 123.954 121.237 2.717 RESID 61 (R): HA 5.552 5.552 5.258 0.294 RESID 61 (R): CA 50.515 50.515 53.542 -3.027 RESID 61 (R): H 8.727 8.727 8.683 0.044 RESID 62 (F): N 121.921 121.921 121.001 0.920 RESID 62 (F): HA 4.903 4.903 4.618 0.285 RESID 62 (F): CA 54.566 54.566 56.308 -1.742 RESID 62 (F): CB 39.886 39.886 42.933 -3.047 RESID 62 (F): H 9.127 9.127 8.214 0.913 RESID 63 (H): N 120.064 120.064 116.403 3.661 RESID 63 (H): HA 4.338 4.338 4.772 -0.434 RESID 63 (H): CA 57.261 57.261 56.453 0.809 RESID 63 (H): CB 27.288 27.288 31.241 -3.953 RESID 63 (H): H 7.982 7.982 8.801 -0.819 RESID 64 (D): N 119.665 119.665 121.512 -1.847 RESID 64 (D): HA 5.059 5.059 4.859 0.200 RESID 64 (D): CA 50.195 50.195 55.005 -4.810 RESID 64 (D): CB 41.098 41.098 42.411 -1.313 RESID 64 (D): H 9.096 9.096 8.539 0.557 RESID 65 (K): N 127.804 127.804 126.410 1.394 RESID 65 (K): HA 3.845 3.845 3.969 -0.124 RESID 65 (K): CA 57.396 57.396 59.376 -1.980 RESID 65 (K): CB 30.246 30.246 32.505 -2.259 RESID 65 (K): H 8.784 8.784 8.853 -0.069 RESID 66 (R): N 118.451 118.451 117.819 0.632 RESID 66 (R): HA 4.070 4.070 4.111 -0.041 RESID 66 (R): CA 56.139 56.139 59.104 -2.965 RESID 66 (R): CB 26.766 26.766 28.647 -1.881 RESID 66 (R): H 8.600 8.600 8.747 -0.147 RESID 67 (D): N 119.627 119.627 118.615 1.012 RESID 67 (D): HA 4.194 4.194 4.710 -0.516 RESID 67 (D): CA 54.233 54.233 56.844 -2.611 RESID 67 (D): CB 37.996 37.996 40.506 -2.510 RESID 67 (D): H 7.089 7.089 8.689 -1.600 RESID 68 (A): N 119.421 119.421 123.501 -4.080 RESID 68 (A): HA 2.964 2.964 3.384 -0.420 RESID 68 (A): CA 51.703 51.703 54.749 -3.046 RESID 68 (A): CB 15.668 15.668 18.844 -3.176 RESID 68 (A): H 6.832 6.832 7.624 -0.792 RESID 69 (E): N 117.506 117.506 117.325 0.181 RESID 69 (E): HA 3.658 3.658 3.907 -0.249 RESID 69 (E): CA 57.162 57.162 58.785 -1.623 RESID 69 (E): CB 26.425 26.425 29.204 -2.779 RESID 69 (E): H 8.011 8.011 8.456 -0.445 RESID 70 (D): N 120.487 120.487 121.076 -0.589 RESID 70 (D): HA 4.266 4.266 4.408 -0.142 RESID 70 (D): CA 54.488 54.488 56.709 -2.221 RESID 70 (D): CB 37.462 37.462 40.872 -3.410 RESID 70 (D): H 8.020 8.020 7.686 0.334 RESID 71 (A): N 122.179 122.179 120.772 1.407 RESID 71 (A): HA 2.775 2.775 2.907 -0.132 RESID 71 (A): CA 51.745 51.745 54.379 -2.634 RESID 71 (A): CB 17.208 17.208 18.237 -1.029 RESID 71 (A): H 8.118 8.118 7.284 0.834 RESID 72 (M): N 118.380 118.380 117.090 1.290 RESID 72 (M): HA 3.655 3.655 4.123 -0.468 RESID 72 (M): CA 57.188 57.188 58.594 -1.407 RESID 72 (M): CB 30.409 30.409 32.860 -2.451 RESID 72 (M): H 8.279 8.279 7.620 0.659 RESID 73 (D): N 117.030 117.030 118.680 -1.650 RESID 73 (D): HA 4.327 4.327 4.543 -0.216 RESID 73 (D): CA 54.059 54.059 55.660 -1.601 RESID 73 (D): CB 38.093 38.093 40.896 -2.803 RESID 73 (D): H 7.749 7.749 7.918 -0.169 RESID 74 (A): N 117.995 117.995 119.252 -1.257 RESID 74 (A): HA 4.124 4.124 4.620 -0.496 RESID 74 (A): CA 51.334 51.334 52.767 -1.433 RESID 74 (A): CB 17.659 17.659 20.377 -2.718 RESID 74 (A): H 7.347 7.347 7.519 -0.172 RESID 75 (M): N 112.202 112.202 116.694 -4.492 RESID 75 (M): HA 4.742 4.742 4.525 0.217 RESID 75 (M): CA 50.546 50.546 55.750 -5.204 RESID 75 (M): H 8.057 8.057 7.647 0.410 RESID 76 (D): N 120.043 120.043 120.658 -0.615 RESID 76 (D): HA 4.386 4.386 4.436 -0.050 RESID 76 (D): CA 54.945 54.945 56.351 -1.406 RESID 76 (D): CB 38.604 38.604 41.152 -2.548 RESID 76 (D): H 7.825 7.825 7.671 0.154 RESID 77 (G): N 117.743 117.743 112.188 5.555 RESID 77 (G): CA 43.016 43.016 45.712 -2.696 RESID 77 (G): H 8.636 8.636 8.214 0.422 RESID 78 (A): N 123.755 123.755 123.036 0.719 RESID 78 (A): HA 4.319 4.319 4.467 -0.148 RESID 78 (A): CA 49.036 49.036 51.385 -2.349 RESID 78 (A): CB 17.448 17.448 18.402 -0.954 RESID 78 (A): H 7.909 7.909 7.818 0.091 RESID 79 (V): N 118.703 118.703 119.179 -0.476 RESID 79 (V): HA 4.613 4.613 3.969 0.644 RESID 79 (V): CB 29.572 29.572 33.062 -3.490 RESID 79 (V): H 8.083 8.083 7.493 0.590 RESID 80 (L): N 129.473 129.473 119.231 10.242 RESID 80 (L): HA 4.543 4.543 4.643 -0.100 RESID 80 (L): CA 51.942 51.942 56.034 -4.092 RESID 80 (L): CB 42.585 42.585 42.825 -0.240 RESID 80 (L): H 8.895 8.895 8.612 0.283 RESID 81 (D): N 129.660 129.660 120.140 9.520 RESID 81 (D): HA 4.229 4.229 4.702 -0.473 RESID 81 (D): CA 52.252 52.252 53.801 -1.549 RESID 81 (D): CB 37.272 37.272 41.603 -4.331 RESID 81 (D): H 9.428 9.428 7.911 1.517 RESID 82 (G): N 100.557 100.557 107.417 -6.860 RESID 82 (G): CA 42.881 42.881 44.802 -1.921 RESID 82 (G): H 7.978 7.978 7.957 0.021 RESID 83 (R): N 120.104 120.104 119.620 0.484 RESID 83 (R): HA 4.550 4.550 4.614 -0.064 RESID 83 (R): CA 51.106 51.106 55.912 -4.806 RESID 83 (R): CB 30.645 30.645 31.698 -1.053 RESID 83 (R): H 7.493 7.493 7.694 -0.201 RESID 84 (E): N 121.206 121.206 121.630 -0.424 RESID 84 (E): HA 4.303 4.303 4.669 -0.366 RESID 84 (E): CA 53.429 53.429 56.660 -3.231 RESID 84 (E): CB 27.126 27.126 32.235 -5.109 RESID 84 (E): H 8.352 8.352 8.675 -0.323 RESID 85 (L): N 127.970 127.970 118.665 9.305 RESID 85 (L): HA 4.562 4.562 4.849 -0.287 RESID 85 (L): CA 52.523 52.523 53.429 -0.906 RESID 85 (L): CB 40.811 40.811 45.181 -4.370 RESID 85 (L): H 9.349 9.349 7.831 1.518 RESID 86 (R): N 121.001 121.001 121.291 -0.290 RESID 86 (R): HA 5.174 5.174 5.031 0.143 RESID 86 (R): CA 51.595 51.595 54.874 -3.279 RESID 86 (R): CB 29.692 29.692 32.164 -2.472 RESID 86 (R): H 7.512 7.512 8.345 -0.833 RESID 87 (V): N 125.999 125.999 124.048 1.951 RESID 87 (V): HA 4.938 4.938 5.078 -0.140 RESID 87 (V): CA 58.766 58.766 59.745 -0.979 RESID 87 (V): H 9.437 9.437 7.958 1.479 RESID 88 (Q): N 121.684 121.684 125.384 -3.700 RESID 88 (Q): HA 4.969 4.969 4.766 0.203 RESID 88 (Q): CA 50.899 50.899 53.655 -2.756 RESID 88 (Q): CB 31.157 31.157 33.240 -2.083 RESID 88 (Q): H 8.301 8.301 8.978 -0.677 RESID 89 (M): N 121.937 121.937 120.499 1.438 RESID 89 (M): HA 4.529 4.529 4.445 0.084 RESID 89 (M): CA 53.328 53.328 54.636 -1.308 RESID 89 (M): CB 28.750 28.750 32.474 -3.724 RESID 89 (M): H 8.714 8.714 8.852 -0.138 RESID 90 (A): N 126.984 126.984 127.957 -0.973 RESID 90 (A): HA 4.417 4.417 4.306 0.111 RESID 90 (A): CA 49.803 49.803 52.596 -2.793 RESID 90 (A): CB 15.252 15.252 19.572 -4.320 RESID 90 (A): H 8.437 8.437 8.088 0.349 RESID 91 (R): H 9.886 9.886 8.854 1.032 RESID 93 (G): CA 41.736 41.736 44.171 -2.435 RESID 94 (R): N 120.921 120.921 120.441 0.480 RESID 94 (R): H 8.245 8.245 8.457 -0.211 RESID 95 (P): HA 4.593 4.593 4.738 -0.145 RESID 95 (P): CA 58.989 58.989 62.114 -3.125 RESID 96 (P): HA 4.317 4.317 4.532 -0.215 RESID 96 (P): CA 60.395 60.395 64.153 -3.758 RESID 96 (P): CB 29.261 29.261 32.364 -3.103 RESID 97 (D): N 119.855 119.855 117.449 2.406 RESID 97 (D): HA 4.492 4.492 4.754 -0.262 RESID 97 (D): CA 51.415 51.415 52.687 -1.272 RESID 97 (D): CB 38.553 38.553 42.718 -4.165 RESID 97 (D): H 8.196 8.196 7.787 0.409 RESID 98 (S): N 116.150 116.150 116.663 -0.513 RESID 98 (S): HA 4.286 4.286 4.417 -0.131 RESID 98 (S): CA 55.729 55.729 59.463 -3.734 RESID 98 (S): CB 61.088 61.088 63.691 -2.603 RESID 98 (S): H 8.070 8.070 8.590 -0.520 RESID 99 (H): N 119.771 119.771 115.454 4.317 RESID 99 (H): CB 27.067 27.067 30.691 -3.624 RESID 99 (H): H 8.322 8.322 7.364 0.958 N HA C CA CB H RESID 3 (Y): -1.451 0.651 ----- ----- -1.241 -0.970 RESID 4 (G): 1.333 ----- ----- ----- ----- -0.200 RESID 5 (R): 0.056 0.008 ----- -3.723 ----- 0.365 RESID 6 (P): ----- -0.356 ----- -3.684 ----- ----- RESID 7 (P): ----- -0.425 ----- -3.240 ----- ----- RESID 8 (P): ----- -0.402 ----- -2.558 -4.754 ----- RESID 9 (D): 1.638 -0.442 ----- -2.033 -3.216 0.143 RESID 10 (V): 1.653 0.402 ----- -5.448 -2.838 -0.134 RESID 11 (E): 5.004 -0.155 ----- -0.812 -2.537 0.255 RESID 12 (G): 2.003 ----- ----- -2.265 ----- 0.344 RESID 13 (M): -1.418 0.329 ----- ----- -1.702 -0.532 RESID 14 (T): 2.269 0.391 ----- -4.488 -1.425 0.436 RESID 15 (S): 6.710 0.912 ----- ----- -0.142 1.233 RESID 16 (L): 2.302 0.922 ----- -6.046 -1.946 2.013 RESID 17 (K): 2.504 -0.355 ----- -1.794 -3.591 0.387 RESID 18 (V): 8.504 -0.213 ----- -1.559 -4.664 1.501 RESID 19 (D): -0.118 0.156 ----- -2.751 -2.396 0.543 RESID 20 (N): -2.724 0.028 ----- -2.646 -3.322 -0.277 RESID 21 (L): -3.621 0.249 ----- -4.835 -0.182 -0.566 RESID 22 (T): -6.224 -0.080 ----- -3.858 -1.994 0.263 RESID 23 (Y): 2.709 0.025 ----- -2.430 -3.052 -0.243 RESID 24 (R): 0.672 -0.266 ----- -2.225 -3.247 -0.301 RESID 25 (T): 1.910 -0.670 ----- 0.933 -5.522 -0.402 RESID 26 (S): 9.900 -0.030 ----- -2.671 -2.586 0.210 RESID 27 (P): ----- -0.355 ----- -1.925 ----- ----- RESID 28 (D): -2.429 -0.022 ----- -3.292 -2.069 -0.471 RESID 29 (T): 0.960 -0.254 ----- -2.527 -3.267 0.227 RESID 30 (L): -1.570 -0.180 ----- -2.598 -1.152 -0.804 RESID 31 (R): -1.390 -0.534 ----- -0.262 ----- 0.811 RESID 32 (R): -2.326 -0.194 ----- -1.610 -1.595 0.006 RESID 33 (V): -2.466 -0.208 ----- -1.631 -2.708 -0.228 RESID 34 (F): -0.851 -0.485 ----- 0.764 -5.090 0.522 RESID 35 (E): -2.152 0.987 ----- -4.419 -3.346 -0.033 RESID 36 (K): 1.020 -0.229 ----- -2.720 -2.276 -1.518 RESID 37 (Y): -3.757 -0.077 ----- -3.782 -2.495 -0.036 RESID 38 (G): -1.186 ----- ----- -3.808 ----- -0.558 RESID 39 (R): -3.551 -0.226 ----- -0.362 -5.055 -0.094 RESID 40 (V): 12.394 0.107 ----- -1.407 -4.982 0.481 RESID 41 (G): 2.778 ----- ----- -2.880 ----- 0.397 RESID 42 (D): -0.637 0.080 ----- -1.068 ----- -0.219 RESID 43 (V): 8.495 0.323 ----- -1.362 -2.241 -0.122 RESID 44 (Y): 0.178 0.207 ----- -4.168 ----- 1.085 RESID 45 (I): 7.299 0.296 ----- -2.362 -3.160 0.422 RESID 46 (P): ----- -0.401 ----- -3.085 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.007 RESID 48 (D): 4.616 -0.218 ----- -1.316 -0.622 0.839 RESID 49 (R): 3.624 -0.368 ----- -2.088 ----- 0.108 RESID 50 (Y): 5.601 -0.293 ----- 0.078 -3.060 1.692 RESID 51 (T): -0.126 -0.253 ----- -2.690 -4.221 1.422 RESID 52 (K): -6.939 0.149 ----- -3.236 ----- -0.460 RESID 53 (E): 3.106 0.201 ----- -4.289 -0.849 0.016 RESID 54 (S): -0.110 ----- ----- ----- -2.390 0.671 RESID 55 (R): 1.838 -0.215 ----- -2.113 ----- -0.462 RESID 56 (G): -1.381 ----- ----- -2.944 ----- 0.557 RESID 57 (F): -0.139 0.698 ----- -2.736 -1.067 -0.623 RESID 58 (A): -3.971 0.581 ----- -4.802 3.101 0.724 RESID 59 (F): -10.308 0.947 ----- -4.303 -1.491 1.060 RESID 60 (V): -4.212 0.030 ----- -1.835 -2.427 0.865 RESID 61 (R): 2.717 0.294 ----- -3.027 ----- 0.044 RESID 62 (F): 0.920 0.285 ----- -1.742 -3.047 0.913 RESID 63 (H): 3.661 -0.434 ----- 0.809 -3.953 -0.819 RESID 64 (D): -1.847 0.200 ----- -4.810 -1.313 0.557 RESID 65 (K): 1.394 -0.124 ----- -1.980 -2.259 -0.069 RESID 66 (R): 0.632 -0.041 ----- -2.965 -1.881 -0.147 RESID 67 (D): 1.012 -0.516 ----- -2.611 -2.510 -1.600 RESID 68 (A): -4.080 -0.420 ----- -3.046 -3.176 -0.792 RESID 69 (E): 0.181 -0.249 ----- -1.623 -2.779 -0.445 RESID 70 (D): -0.589 -0.142 ----- -2.221 -3.410 0.334 RESID 71 (A): 1.407 -0.132 ----- -2.634 -1.029 0.834 RESID 72 (M): 1.290 -0.468 ----- -1.407 -2.451 0.659 RESID 73 (D): -1.650 -0.216 ----- -1.601 -2.803 -0.169 RESID 74 (A): -1.257 -0.496 ----- -1.433 -2.718 -0.172 RESID 75 (M): -4.492 0.217 ----- -5.204 ----- 0.410 RESID 76 (D): -0.615 -0.050 ----- -1.406 -2.548 0.154 RESID 77 (G): 5.555 ----- ----- -2.696 ----- 0.422 RESID 78 (A): 0.719 -0.148 ----- -2.349 -0.954 0.091 RESID 79 (V): -0.476 0.644 ----- ----- -3.490 0.590 RESID 80 (L): 10.242 -0.100 ----- -4.092 -0.240 0.283 RESID 81 (D): 9.520 -0.473 ----- -1.549 -4.331 1.517 RESID 82 (G): -6.860 ----- ----- -1.921 ----- 0.021 RESID 83 (R): 0.484 -0.064 ----- -4.806 -1.053 -0.201 RESID 84 (E): -0.424 -0.366 ----- -3.231 -5.109 -0.323 RESID 85 (L): 9.305 -0.287 ----- -0.906 -4.370 1.518 RESID 86 (R): -0.290 0.143 ----- -3.279 -2.472 -0.833 RESID 87 (V): 1.951 -0.140 ----- -0.979 ----- 1.479 RESID 88 (Q): -3.700 0.203 ----- -2.756 -2.083 -0.677 RESID 89 (M): 1.438 0.084 ----- -1.308 -3.724 -0.138 RESID 90 (A): -0.973 0.111 ----- -2.793 -4.320 0.349 RESID 91 (R): ----- ----- ----- ----- ----- 1.032 RESID 93 (G): ----- ----- ----- -2.435 ----- ----- RESID 94 (R): 0.480 ----- ----- ----- ----- -0.211 RESID 95 (P): ----- -0.145 ----- -3.125 ----- ----- RESID 96 (P): ----- -0.215 ----- -3.758 -3.103 ----- RESID 97 (D): 2.406 -0.262 ----- -1.272 -4.165 0.409 RESID 98 (S): -0.513 -0.131 ----- -3.734 -2.603 -0.520 RESID 99 (H): 4.317 ----- ----- ----- -3.624 0.958 DATA CS_STAT_INFO N RMS: 4.070 ppm Count: 87 Average Difference: -0.805 +/- 4.013 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 100 Average Difference: 0.018 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.888 ppm Count: 87 Average Difference: 2.542 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 3.010 ppm Count: 71 Average Difference: 2.645 +/- 1.445 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 89 Average Difference: -0.179 +/- 0.691 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 115.551 0.814 RESID 2 (S): HA 4.398 4.398 4.682 -0.284 RESID 2 (S): CA 55.706 55.706 57.575 -1.869 RESID 2 (S): CB 61.260 61.260 64.655 -3.395 RESID 2 (S): H 8.112 8.112 8.266 -0.154 RESID 3 (Y): N 121.885 121.885 120.823 1.062 RESID 3 (Y): HA 4.634 4.634 4.239 0.395 RESID 3 (Y): CB 36.183 36.183 38.340 -2.157 RESID 3 (Y): H 8.155 8.155 8.790 -0.635 RESID 4 (G): N 109.771 109.771 108.377 1.394 RESID 4 (G): H 8.332 8.332 8.428 -0.096 RESID 5 (R): N 121.087 121.087 120.577 0.510 RESID 5 (R): HA 4.541 4.541 4.513 0.028 RESID 5 (R): CA 51.195 51.195 54.691 -3.496 RESID 5 (R): H 8.224 8.224 8.147 0.077 RESID 6 (P): HA 4.239 4.239 4.704 -0.465 RESID 6 (P): CA 58.394 58.394 62.218 -3.824 RESID 7 (P): HA 4.384 4.384 4.662 -0.278 RESID 7 (P): CA 58.572 58.572 61.356 -2.784 RESID 8 (P): HA 4.273 4.273 4.617 -0.344 RESID 8 (P): CA 60.131 60.131 62.264 -2.133 RESID 8 (P): CB 29.097 29.097 33.309 -4.212 RESID 9 (D): N 119.118 119.118 118.786 0.332 RESID 9 (D): HA 4.512 4.512 4.938 -0.426 RESID 9 (D): CA 51.541 51.541 53.886 -2.345 RESID 9 (D): CB 37.499 37.499 42.200 -4.701 RESID 9 (D): H 8.425 8.425 8.622 -0.197 RESID 10 (V): N 118.278 118.278 115.167 3.111 RESID 10 (V): HA 4.206 4.206 3.981 0.225 RESID 10 (V): CA 59.163 59.163 63.334 -4.171 RESID 10 (V): CB 28.998 28.998 31.763 -2.765 RESID 10 (V): H 7.882 7.882 7.952 -0.070 RESID 11 (E): N 123.222 123.222 119.962 3.260 RESID 11 (E): HA 4.048 4.048 4.140 -0.092 RESID 11 (E): CA 55.847 55.847 57.155 -1.308 RESID 11 (E): CB 26.447 26.447 28.866 -2.419 RESID 11 (E): H 8.328 8.328 8.309 0.019 RESID 12 (G): N 108.993 108.993 105.921 3.072 RESID 12 (G): CA 42.699 42.699 44.623 -1.924 RESID 12 (G): H 8.361 8.361 7.966 0.395 RESID 13 (M): N 118.074 118.074 119.265 -1.191 RESID 13 (M): HA 4.584 4.584 4.536 0.048 RESID 13 (M): CB 31.447 31.447 33.142 -1.694 RESID 13 (M): H 7.493 7.493 7.590 -0.097 RESID 14 (T): N 118.968 118.968 116.386 2.582 RESID 14 (T): HA 4.534 4.534 4.105 0.429 RESID 14 (T): CA 60.656 60.656 64.890 -4.234 RESID 14 (T): CB 67.544 67.544 68.984 -1.440 RESID 14 (T): H 8.993 8.993 8.376 0.617 RESID 15 (S): N 123.365 123.365 114.306 9.059 RESID 15 (S): HA 5.017 5.017 4.147 0.870 RESID 15 (S): CB 61.787 61.787 61.790 -0.003 RESID 15 (S): H 9.097 9.097 7.980 1.117 RESID 16 (L): N 124.488 124.488 121.563 2.925 RESID 16 (L): HA 5.008 5.008 4.096 0.912 RESID 16 (L): CA 50.359 50.359 56.094 -5.735 RESID 16 (L): CB 41.102 41.102 43.250 -2.148 RESID 16 (L): H 9.495 9.495 7.559 1.936 RESID 17 (K): N 123.276 123.276 120.607 2.669 RESID 17 (K): HA 4.881 4.881 5.200 -0.319 RESID 17 (K): CA 52.425 52.425 54.343 -1.918 RESID 17 (K): CB 32.331 32.331 36.366 -4.035 RESID 17 (K): H 9.239 9.239 8.775 0.464 RESID 18 (V): N 130.086 130.086 123.731 6.355 RESID 18 (V): HA 4.774 4.774 4.952 -0.178 RESID 18 (V): CA 58.226 58.226 60.468 -2.242 RESID 18 (V): CB 30.922 30.922 35.492 -4.570 RESID 18 (V): H 9.136 9.136 7.605 1.531 RESID 19 (D): N 125.621 125.621 122.449 3.172 RESID 19 (D): HA 5.178 5.178 5.061 0.117 RESID 19 (D): CA 50.614 50.614 52.895 -2.281 RESID 19 (D): CB 42.547 42.547 44.938 -2.391 RESID 19 (D): H 9.312 9.312 8.858 0.454 RESID 20 (N): N 112.496 112.496 114.880 -2.384 RESID 20 (N): HA 4.477 4.477 4.447 0.030 RESID 20 (N): CA 51.016 51.016 53.790 -2.774 RESID 20 (N): CB 34.619 34.619 37.945 -3.326 RESID 20 (N): H 8.438 8.438 8.685 -0.247 RESID 21 (L): N 114.844 114.844 118.866 -4.022 RESID 21 (L): HA 4.363 4.363 4.122 0.241 RESID 21 (L): CA 51.007 51.007 55.747 -4.740 RESID 21 (L): CB 41.016 41.016 40.935 0.080 RESID 21 (L): H 7.477 7.477 8.038 -0.561 RESID 22 (T): N 111.571 111.571 118.480 -6.909 RESID 22 (T): HA 4.361 4.361 4.359 0.002 RESID 22 (T): CA 58.212 58.212 62.507 -4.295 RESID 22 (T): CB 68.233 68.233 70.120 -1.887 RESID 22 (T): H 8.341 8.341 8.243 0.098 RESID 23 (Y): N 122.008 122.008 119.573 2.435 RESID 23 (Y): HA 4.310 4.310 4.388 -0.078 RESID 23 (Y): CA 56.576 56.576 59.606 -3.030 RESID 23 (Y): CB 34.185 34.185 37.498 -3.313 RESID 23 (Y): H 8.587 8.587 8.888 -0.301 RESID 24 (R): N 114.767 114.767 116.856 -2.089 RESID 24 (R): HA 4.263 4.263 4.694 -0.431 RESID 24 (R): CA 53.096 53.096 55.625 -2.529 RESID 24 (R): CB 27.404 27.404 30.523 -3.119 RESID 24 (R): H 7.262 7.262 7.831 -0.569 RESID 25 (T): N 119.267 119.267 116.851 2.416 RESID 25 (T): HA 4.015 4.015 4.622 -0.607 RESID 25 (T): CA 62.247 62.247 61.083 1.164 RESID 25 (T): CB 65.785 65.785 70.845 -5.060 RESID 25 (T): H 7.348 7.348 7.675 -0.327 RESID 26 (S): N 124.341 124.341 115.441 8.900 RESID 26 (S): HA 4.861 4.861 5.004 -0.143 RESID 26 (S): CA 52.864 52.864 55.202 -2.338 RESID 26 (S): CB 61.783 61.783 64.726 -2.943 RESID 26 (S): H 8.319 8.319 8.062 0.257 RESID 27 (P): HA 4.010 4.010 4.429 -0.419 RESID 27 (P): CA 63.083 63.083 65.139 -2.056 RESID 28 (D): N 115.615 115.615 117.901 -2.286 RESID 28 (D): HA 4.376 4.376 4.529 -0.153 RESID 28 (D): CA 54.681 54.681 57.872 -3.191 RESID 28 (D): CB 38.252 38.252 40.511 -2.259 RESID 28 (D): H 8.020 8.020 8.558 -0.538 RESID 29 (T): N 118.079 118.079 117.446 0.633 RESID 29 (T): HA 3.902 3.902 4.217 -0.315 RESID 29 (T): CA 63.729 63.729 66.307 -2.578 RESID 29 (T): CB 65.634 65.634 68.891 -3.257 RESID 29 (T): H 7.766 7.766 7.613 0.153 RESID 30 (L): N 118.985 118.985 120.522 -1.537 RESID 30 (L): HA 4.053 4.053 4.243 -0.190 RESID 30 (L): CA 54.978 54.978 57.674 -2.696 RESID 30 (L): CB 39.831 39.831 40.966 -1.135 RESID 30 (L): H 7.495 7.495 8.445 -0.950 RESID 31 (R): N 119.245 119.245 120.326 -1.081 RESID 31 (R): HA 3.644 3.644 4.214 -0.570 RESID 31 (R): CA 58.356 58.356 58.550 -0.195 RESID 31 (R): H 8.583 8.583 7.825 0.758 RESID 32 (R): N 115.695 115.695 118.174 -2.479 RESID 32 (R): HA 4.072 4.072 4.252 -0.180 RESID 32 (R): CA 56.674 56.674 58.276 -1.602 RESID 32 (R): CB 27.558 27.558 29.186 -1.628 RESID 32 (R): H 7.707 7.707 7.705 0.002 RESID 33 (V): N 115.500 115.500 118.342 -2.842 RESID 33 (V): HA 3.892 3.892 4.015 -0.123 RESID 33 (V): CA 62.656 62.656 65.572 -2.916 RESID 33 (V): CB 29.556 29.556 32.326 -2.770 RESID 33 (V): H 7.739 7.739 8.059 -0.320 RESID 34 (F): N 116.290 116.290 116.415 -0.125 RESID 34 (F): HA 4.498 4.498 4.982 -0.484 RESID 34 (F): CA 60.028 60.028 59.279 0.749 RESID 34 (F): CB 36.192 36.192 40.918 -4.726 RESID 34 (F): H 8.253 8.253 7.611 0.642 RESID 35 (E): N 119.333 119.333 121.967 -2.634 RESID 35 (E): HA 5.035 5.035 4.019 1.016 RESID 35 (E): CA 54.982 54.982 59.656 -4.674 RESID 35 (E): CB 26.174 26.174 29.471 -3.297 RESID 35 (E): H 8.583 8.583 8.673 -0.090 RESID 36 (K): N 118.341 118.341 117.374 0.967 RESID 36 (K): HA 3.892 3.892 4.137 -0.245 RESID 36 (K): CA 55.459 55.459 58.233 -2.773 RESID 36 (K): CB 29.224 29.224 31.585 -2.361 RESID 36 (K): H 6.871 6.871 8.418 -1.547 RESID 37 (Y): N 115.014 115.014 119.027 -4.013 RESID 37 (Y): HA 4.307 4.307 4.356 -0.049 RESID 37 (Y): CA 56.234 56.234 60.103 -3.869 RESID 37 (Y): CB 36.635 36.635 39.030 -2.395 RESID 37 (Y): H 7.611 7.611 7.715 -0.104 RESID 38 (G): N 104.741 104.741 105.823 -1.082 RESID 38 (G): CA 41.629 41.629 45.349 -3.720 RESID 38 (G): H 7.356 7.356 7.978 -0.622 RESID 39 (R): N 115.783 115.783 118.923 -3.140 RESID 39 (R): HA 4.368 4.368 4.573 -0.205 RESID 39 (R): CA 54.703 54.703 55.038 -0.335 RESID 39 (R): CB 27.852 27.852 32.717 -4.865 RESID 39 (R): H 7.990 7.990 8.032 -0.042 RESID 40 (V): N 130.246 130.246 118.276 11.970 RESID 40 (V): HA 3.699 3.699 3.916 -0.217 RESID 40 (V): CA 59.483 59.483 61.038 -1.555 RESID 40 (V): CB 30.299 30.299 35.020 -4.721 RESID 40 (V): H 8.846 8.846 8.274 0.572 RESID 41 (G): N 114.952 114.952 111.761 3.191 RESID 41 (G): CA 42.905 42.905 44.700 -1.795 RESID 41 (G): H 8.943 8.943 8.788 0.155 RESID 42 (D): N 115.344 115.344 117.956 -2.612 RESID 42 (D): HA 4.712 4.712 4.843 -0.131 RESID 42 (D): CA 52.514 52.514 53.678 -1.164 RESID 42 (D): H 7.224 7.224 7.501 -0.277 RESID 43 (V): N 122.703 122.703 122.647 0.056 RESID 43 (V): HA 4.723 4.723 4.371 0.352 RESID 43 (V): CA 59.347 59.347 62.179 -2.832 RESID 43 (V): CB 32.582 32.582 32.846 -0.264 RESID 43 (V): H 7.551 7.551 8.224 -0.673 RESID 44 (Y): N 125.956 125.956 125.096 0.860 RESID 44 (Y): HA 4.971 4.971 4.633 0.338 RESID 44 (Y): CA 53.306 53.306 55.866 -2.560 RESID 44 (Y): H 9.023 9.023 8.345 0.678 RESID 45 (I): N 129.856 129.856 120.368 9.488 RESID 45 (I): HA 4.256 4.256 4.150 0.106 RESID 45 (I): CA 55.398 55.398 56.728 -1.330 RESID 45 (I): CB 36.314 36.314 36.224 0.090 RESID 45 (I): H 8.231 8.231 7.946 0.285 RESID 46 (P): HA 3.904 3.904 3.731 0.173 RESID 46 (P): CA 59.641 59.641 63.503 -3.862 RESID 47 (R): H 8.593 8.593 7.628 0.965 RESID 48 (D): N 125.712 125.712 122.738 2.974 RESID 48 (D): HA 4.382 4.382 4.582 -0.200 RESID 48 (D): CA 52.459 52.459 54.009 -1.550 RESID 48 (D): CB 41.308 41.308 40.838 0.470 RESID 48 (D): H 8.948 8.948 8.118 0.830 RESID 49 (R): N 125.207 125.207 124.124 1.083 RESID 49 (R): HA 3.696 3.696 3.945 -0.249 RESID 49 (R): CA 55.614 55.614 58.396 -2.782 RESID 49 (R): H 8.688 8.688 8.244 0.444 RESID 50 (Y): N 117.911 117.911 109.222 8.689 RESID 50 (Y): HA 4.594 4.594 4.779 -0.185 RESID 50 (Y): CA 56.766 56.766 56.119 0.647 RESID 50 (Y): CB 36.187 36.187 39.277 -3.090 RESID 50 (Y): H 8.449 8.449 7.171 1.278 RESID 51 (T): N 110.450 110.450 111.904 -1.454 RESID 51 (T): HA 4.230 4.230 4.559 -0.329 RESID 51 (T): CA 59.620 59.620 61.831 -2.211 RESID 51 (T): CB 67.745 67.745 70.566 -2.821 RESID 51 (T): H 9.141 9.141 7.740 1.401 RESID 52 (K): N 113.570 113.570 119.993 -6.423 RESID 52 (K): HA 3.955 3.955 3.830 0.125 RESID 52 (K): CA 54.428 54.428 57.655 -3.227 RESID 52 (K): H 7.821 7.821 8.442 -0.621 RESID 53 (E): N 118.364 118.364 115.454 2.910 RESID 53 (E): HA 4.380 4.380 4.381 -0.001 RESID 53 (E): CA 52.641 52.641 55.568 -2.927 RESID 53 (E): CB 28.841 28.841 30.130 -1.288 RESID 53 (E): H 7.714 7.714 7.811 -0.097 RESID 54 (S): N 115.692 115.692 115.751 -0.059 RESID 54 (S): CB 61.369 61.369 63.172 -1.803 RESID 54 (S): H 8.705 8.705 8.296 0.409 RESID 55 (R): N 122.170 122.170 119.175 2.995 RESID 55 (R): HA 4.317 4.317 3.837 0.480 RESID 55 (R): CA 53.794 53.794 57.407 -3.613 RESID 55 (R): H 7.934 7.934 7.414 0.520 RESID 56 (G): N 106.948 106.948 106.807 0.141 RESID 56 (G): CA 43.275 43.275 45.091 -1.816 RESID 56 (G): H 8.557 8.557 8.602 -0.045 RESID 57 (F): N 113.487 113.487 114.501 -1.014 RESID 57 (F): HA 5.592 5.592 5.027 0.565 RESID 57 (F): CA 51.911 51.911 55.072 -3.161 RESID 57 (F): CB 39.778 39.778 40.288 -0.510 RESID 57 (F): H 6.936 6.936 7.296 -0.360 RESID 58 (A): N 117.841 117.841 122.000 -4.159 RESID 58 (A): HA 4.748 4.748 4.468 0.280 RESID 58 (A): CA 46.535 46.535 51.176 -4.641 RESID 58 (A): CB 23.598 23.598 20.996 2.602 RESID 58 (A): H 8.848 8.848 8.312 0.536 RESID 59 (F): N 115.981 115.981 127.778 -11.797 RESID 59 (F): HA 5.673 5.673 4.853 0.820 RESID 59 (F): CA 53.862 53.862 58.025 -4.163 RESID 59 (F): CB 37.898 37.898 40.147 -2.249 RESID 59 (F): H 8.824 8.824 8.083 0.741 RESID 60 (V): N 123.120 123.120 124.012 -0.892 RESID 60 (V): HA 4.304 4.304 4.452 -0.148 RESID 60 (V): CA 58.931 58.931 59.364 -0.433 RESID 60 (V): CB 31.429 31.429 35.541 -4.112 RESID 60 (V): H 8.581 8.581 7.652 0.929 RESID 61 (R): N 123.954 123.954 120.565 3.389 RESID 61 (R): HA 5.552 5.552 5.327 0.225 RESID 61 (R): CA 50.515 50.515 54.251 -3.736 RESID 61 (R): H 8.727 8.727 8.723 0.004 RESID 62 (F): N 121.921 121.921 121.942 -0.021 RESID 62 (F): HA 4.903 4.903 4.676 0.227 RESID 62 (F): CA 54.566 54.566 55.979 -1.413 RESID 62 (F): CB 39.886 39.886 42.951 -3.065 RESID 62 (F): H 9.127 9.127 8.311 0.816 RESID 63 (H): N 120.064 120.064 115.208 4.856 RESID 63 (H): HA 4.338 4.338 4.807 -0.469 RESID 63 (H): CA 57.261 57.261 56.280 0.981 RESID 63 (H): CB 27.288 27.288 32.033 -4.745 RESID 63 (H): H 7.982 7.982 8.911 -0.929 RESID 64 (D): N 119.665 119.665 122.008 -2.343 RESID 64 (D): HA 5.059 5.059 4.831 0.228 RESID 64 (D): CA 50.195 50.195 55.155 -4.960 RESID 64 (D): CB 41.098 41.098 41.848 -0.750 RESID 64 (D): H 9.096 9.096 8.461 0.635 RESID 65 (K): N 127.804 127.804 127.264 0.540 RESID 65 (K): HA 3.845 3.845 3.937 -0.092 RESID 65 (K): CA 57.396 57.396 59.427 -2.031 RESID 65 (K): CB 30.246 30.246 32.418 -2.172 RESID 65 (K): H 8.784 8.784 8.899 -0.115 RESID 66 (R): N 118.451 118.451 117.553 0.898 RESID 66 (R): HA 4.070 4.070 4.126 -0.056 RESID 66 (R): CA 56.139 56.139 59.104 -2.965 RESID 66 (R): CB 26.766 26.766 28.659 -1.893 RESID 66 (R): H 8.600 8.600 8.724 -0.124 RESID 67 (D): N 119.627 119.627 119.255 0.372 RESID 67 (D): HA 4.194 4.194 4.713 -0.519 RESID 67 (D): CA 54.233 54.233 56.759 -2.526 RESID 67 (D): CB 37.996 37.996 40.461 -2.465 RESID 67 (D): H 7.089 7.089 8.543 -1.454 RESID 68 (A): N 119.421 119.421 123.679 -4.258 RESID 68 (A): HA 2.964 2.964 3.620 -0.656 RESID 68 (A): CA 51.703 51.703 54.930 -3.227 RESID 68 (A): CB 15.668 15.668 18.793 -3.125 RESID 68 (A): H 6.832 6.832 7.761 -0.929 RESID 69 (E): N 117.506 117.506 117.677 -0.171 RESID 69 (E): HA 3.658 3.658 3.943 -0.285 RESID 69 (E): CA 57.162 57.162 58.892 -1.730 RESID 69 (E): CB 26.425 26.425 29.379 -2.954 RESID 69 (E): H 8.011 8.011 8.559 -0.548 RESID 70 (D): N 120.487 120.487 120.540 -0.053 RESID 70 (D): HA 4.266 4.266 4.441 -0.175 RESID 70 (D): CA 54.488 54.488 56.845 -2.357 RESID 70 (D): CB 37.462 37.462 41.072 -3.610 RESID 70 (D): H 8.020 8.020 7.643 0.377 RESID 71 (A): N 122.179 122.179 120.619 1.560 RESID 71 (A): HA 2.775 2.775 3.374 -0.599 RESID 71 (A): CA 51.745 51.745 54.587 -2.842 RESID 71 (A): CB 17.208 17.208 18.486 -1.278 RESID 71 (A): H 8.118 8.118 7.299 0.819 RESID 72 (M): N 118.380 118.380 115.342 3.038 RESID 72 (M): HA 3.655 3.655 4.203 -0.548 RESID 72 (M): CA 57.188 57.188 58.516 -1.328 RESID 72 (M): CB 30.409 30.409 32.780 -2.371 RESID 72 (M): H 8.279 8.279 7.557 0.722 RESID 73 (D): N 117.030 117.030 120.150 -3.120 RESID 73 (D): HA 4.327 4.327 4.551 -0.224 RESID 73 (D): CA 54.059 54.059 55.636 -1.577 RESID 73 (D): CB 38.093 38.093 40.912 -2.819 RESID 73 (D): H 7.749 7.749 7.776 -0.027 RESID 74 (A): N 117.995 117.995 120.037 -2.042 RESID 74 (A): HA 4.124 4.124 4.585 -0.461 RESID 74 (A): CA 51.334 51.334 52.546 -1.212 RESID 74 (A): CB 17.659 17.659 20.500 -2.841 RESID 74 (A): H 7.347 7.347 7.281 0.066 RESID 75 (M): N 112.202 112.202 116.191 -3.989 RESID 75 (M): HA 4.742 4.742 4.567 0.175 RESID 75 (M): CA 50.546 50.546 55.620 -5.074 RESID 75 (M): H 8.057 8.057 7.581 0.476 RESID 76 (D): N 120.043 120.043 120.681 -0.638 RESID 76 (D): HA 4.386 4.386 4.450 -0.064 RESID 76 (D): CA 54.945 54.945 56.426 -1.481 RESID 76 (D): CB 38.604 38.604 41.293 -2.689 RESID 76 (D): H 7.825 7.825 7.637 0.188 RESID 77 (G): N 117.743 117.743 112.259 5.484 RESID 77 (G): CA 43.016 43.016 45.646 -2.630 RESID 77 (G): H 8.636 8.636 8.422 0.214 RESID 78 (A): N 123.755 123.755 124.173 -0.418 RESID 78 (A): HA 4.319 4.319 4.523 -0.204 RESID 78 (A): CA 49.036 49.036 51.296 -2.260 RESID 78 (A): CB 17.448 17.448 18.471 -1.023 RESID 78 (A): H 7.909 7.909 7.569 0.340 RESID 79 (V): N 118.703 118.703 118.553 0.150 RESID 79 (V): HA 4.613 4.613 3.990 0.623 RESID 79 (V): CB 29.572 29.572 32.542 -2.970 RESID 79 (V): H 8.083 8.083 7.452 0.631 RESID 80 (L): N 129.473 129.473 118.771 10.702 RESID 80 (L): HA 4.543 4.543 4.609 -0.066 RESID 80 (L): CA 51.942 51.942 55.889 -3.947 RESID 80 (L): CB 42.585 42.585 42.910 -0.325 RESID 80 (L): H 8.895 8.895 8.410 0.485 RESID 81 (D): N 129.660 129.660 120.317 9.343 RESID 81 (D): HA 4.229 4.229 4.736 -0.507 RESID 81 (D): CA 52.252 52.252 53.608 -1.356 RESID 81 (D): CB 37.272 37.272 41.392 -4.120 RESID 81 (D): H 9.428 9.428 7.926 1.502 RESID 82 (G): N 100.557 100.557 107.872 -7.315 RESID 82 (G): CA 42.881 42.881 44.910 -2.029 RESID 82 (G): H 7.978 7.978 8.028 -0.050 RESID 83 (R): N 120.104 120.104 120.220 -0.116 RESID 83 (R): HA 4.550 4.550 4.509 0.041 RESID 83 (R): CA 51.106 51.106 55.766 -4.660 RESID 83 (R): CB 30.645 30.645 31.454 -0.809 RESID 83 (R): H 7.493 7.493 7.552 -0.059 RESID 84 (E): N 121.206 121.206 121.559 -0.353 RESID 84 (E): HA 4.303 4.303 4.585 -0.282 RESID 84 (E): CA 53.429 53.429 56.524 -3.095 RESID 84 (E): CB 27.126 27.126 31.872 -4.746 RESID 84 (E): H 8.352 8.352 8.624 -0.272 RESID 85 (L): N 127.970 127.970 119.257 8.713 RESID 85 (L): HA 4.562 4.562 4.931 -0.369 RESID 85 (L): CA 52.523 52.523 53.035 -0.512 RESID 85 (L): CB 40.811 40.811 45.235 -4.424 RESID 85 (L): H 9.349 9.349 7.743 1.606 RESID 86 (R): N 121.001 121.001 120.164 0.837 RESID 86 (R): HA 5.174 5.174 5.060 0.114 RESID 86 (R): CA 51.595 51.595 54.633 -3.038 RESID 86 (R): CB 29.692 29.692 32.404 -2.712 RESID 86 (R): H 7.512 7.512 8.160 -0.648 RESID 87 (V): N 125.999 125.999 123.506 2.493 RESID 87 (V): HA 4.938 4.938 5.045 -0.107 RESID 87 (V): CA 58.766 58.766 60.835 -2.069 RESID 87 (V): H 9.437 9.437 9.140 0.297 RESID 88 (Q): N 121.684 121.684 124.555 -2.871 RESID 88 (Q): HA 4.969 4.969 4.559 0.410 RESID 88 (Q): CA 50.899 50.899 54.322 -3.423 RESID 88 (Q): CB 31.157 31.157 33.157 -2.000 RESID 88 (Q): H 8.301 8.301 8.785 -0.484 RESID 89 (M): N 121.937 121.937 119.924 2.013 RESID 89 (M): HA 4.529 4.529 4.401 0.128 RESID 89 (M): CA 53.328 53.328 55.034 -1.706 RESID 89 (M): CB 28.750 28.750 32.548 -3.798 RESID 89 (M): H 8.714 8.714 8.692 0.022 RESID 90 (A): N 126.984 126.984 127.814 -0.830 RESID 90 (A): HA 4.417 4.417 4.341 0.076 RESID 90 (A): CA 49.803 49.803 52.275 -2.472 RESID 90 (A): CB 15.252 15.252 19.602 -4.350 RESID 90 (A): H 8.437 8.437 8.229 0.208 RESID 91 (R): H 9.886 9.886 8.873 1.013 RESID 93 (G): CA 41.736 41.736 44.388 -2.652 RESID 94 (R): N 120.921 120.921 120.367 0.554 RESID 94 (R): H 8.245 8.245 8.229 0.016 RESID 95 (P): HA 4.593 4.593 4.325 0.268 RESID 95 (P): CA 58.989 58.989 63.002 -4.013 RESID 96 (P): HA 4.317 4.317 4.393 -0.076 RESID 96 (P): CA 60.395 60.395 64.446 -4.051 RESID 96 (P): CB 29.261 29.261 32.740 -3.479 RESID 97 (D): N 119.855 119.855 114.999 4.856 RESID 97 (D): HA 4.492 4.492 4.642 -0.150 RESID 97 (D): CA 51.415 51.415 54.589 -3.174 RESID 97 (D): CB 38.553 38.553 40.732 -2.179 RESID 97 (D): H 8.196 8.196 8.396 -0.200 RESID 98 (S): N 116.150 116.150 116.157 -0.007 RESID 98 (S): HA 4.286 4.286 4.469 -0.183 RESID 98 (S): CA 55.729 55.729 60.354 -4.625 RESID 98 (S): CB 61.088 61.088 63.370 -2.282 RESID 98 (S): H 8.070 8.070 8.503 -0.433 RESID 99 (H): N 119.771 119.771 112.715 7.056 RESID 99 (H): CB 27.067 27.067 29.832 -2.765 RESID 99 (H): H 8.322 8.322 7.706 0.616 N HA C CA CB H RESID 3 (Y): 1.062 0.395 ----- ----- -2.157 -0.635 RESID 4 (G): 1.394 ----- ----- ----- ----- -0.096 RESID 5 (R): 0.510 0.028 ----- -3.496 ----- 0.077 RESID 6 (P): ----- -0.465 ----- -3.824 ----- ----- RESID 7 (P): ----- -0.278 ----- -2.784 ----- ----- RESID 8 (P): ----- -0.344 ----- -2.133 -4.212 ----- RESID 9 (D): 0.332 -0.426 ----- -2.345 -4.701 -0.197 RESID 10 (V): 3.111 0.225 ----- -4.171 -2.765 -0.070 RESID 11 (E): 3.260 -0.092 ----- -1.308 -2.419 0.019 RESID 12 (G): 3.072 ----- ----- -1.924 ----- 0.395 RESID 13 (M): -1.191 0.048 ----- ----- -1.694 -0.097 RESID 14 (T): 2.582 0.429 ----- -4.234 -1.440 0.617 RESID 15 (S): 9.059 0.870 ----- ----- -0.003 1.117 RESID 16 (L): 2.925 0.912 ----- -5.735 -2.148 1.936 RESID 17 (K): 2.669 -0.319 ----- -1.918 -4.035 0.464 RESID 18 (V): 6.355 -0.178 ----- -2.242 -4.570 1.531 RESID 19 (D): 3.172 0.117 ----- -2.281 -2.391 0.454 RESID 20 (N): -2.384 0.030 ----- -2.774 -3.326 -0.247 RESID 21 (L): -4.022 0.241 ----- -4.740 0.080 -0.561 RESID 22 (T): -6.909 0.002 ----- -4.295 -1.887 0.098 RESID 23 (Y): 2.435 -0.078 ----- -3.030 -3.313 -0.301 RESID 24 (R): -2.089 -0.431 ----- -2.529 -3.119 -0.569 RESID 25 (T): 2.416 -0.607 ----- 1.164 -5.060 -0.327 RESID 26 (S): 8.900 -0.143 ----- -2.338 -2.943 0.257 RESID 27 (P): ----- -0.419 ----- -2.056 ----- ----- RESID 28 (D): -2.286 -0.153 ----- -3.191 -2.259 -0.538 RESID 29 (T): 0.633 -0.315 ----- -2.578 -3.257 0.153 RESID 30 (L): -1.537 -0.190 ----- -2.696 -1.135 -0.950 RESID 31 (R): -1.081 -0.570 ----- -0.195 ----- 0.758 RESID 32 (R): -2.479 -0.180 ----- -1.602 -1.628 0.002 RESID 33 (V): -2.842 -0.123 ----- -2.916 -2.770 -0.320 RESID 34 (F): -0.125 -0.484 ----- 0.749 -4.726 0.642 RESID 35 (E): -2.634 1.016 ----- -4.674 -3.297 -0.090 RESID 36 (K): 0.967 -0.245 ----- -2.773 -2.361 -1.547 RESID 37 (Y): -4.013 -0.049 ----- -3.869 -2.395 -0.104 RESID 38 (G): -1.082 ----- ----- -3.720 ----- -0.622 RESID 39 (R): -3.140 -0.205 ----- -0.335 -4.865 -0.042 RESID 40 (V): 11.970 -0.217 ----- -1.555 -4.721 0.572 RESID 41 (G): 3.191 ----- ----- -1.795 ----- 0.155 RESID 42 (D): -2.612 -0.131 ----- -1.164 ----- -0.277 RESID 43 (V): 0.056 0.352 ----- -2.832 -0.264 -0.673 RESID 44 (Y): 0.860 0.338 ----- -2.560 ----- 0.678 RESID 45 (I): 9.488 0.106 ----- -1.330 0.090 0.285 RESID 46 (P): ----- 0.173 ----- -3.862 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.965 RESID 48 (D): 2.974 -0.200 ----- -1.550 0.470 0.830 RESID 49 (R): 1.083 -0.249 ----- -2.782 ----- 0.444 RESID 50 (Y): 8.689 -0.185 ----- 0.647 -3.090 1.278 RESID 51 (T): -1.454 -0.329 ----- -2.211 -2.821 1.401 RESID 52 (K): -6.423 0.125 ----- -3.227 ----- -0.621 RESID 53 (E): 2.910 -0.001 ----- -2.927 -1.288 -0.097 RESID 54 (S): -0.059 ----- ----- ----- -1.803 0.409 RESID 55 (R): 2.995 0.480 ----- -3.613 ----- 0.520 RESID 56 (G): 0.141 ----- ----- -1.816 ----- -0.045 RESID 57 (F): -1.014 0.565 ----- -3.161 -0.510 -0.360 RESID 58 (A): -4.159 0.280 ----- -4.641 2.602 0.536 RESID 59 (F): -11.797 0.820 ----- -4.163 -2.249 0.741 RESID 60 (V): -0.892 -0.148 ----- -0.433 -4.112 0.929 RESID 61 (R): 3.389 0.225 ----- -3.736 ----- 0.004 RESID 62 (F): -0.021 0.227 ----- -1.413 -3.065 0.816 RESID 63 (H): 4.856 -0.469 ----- 0.981 -4.745 -0.929 RESID 64 (D): -2.343 0.228 ----- -4.960 -0.750 0.635 RESID 65 (K): 0.540 -0.092 ----- -2.031 -2.172 -0.115 RESID 66 (R): 0.898 -0.056 ----- -2.965 -1.893 -0.124 RESID 67 (D): 0.372 -0.519 ----- -2.526 -2.465 -1.454 RESID 68 (A): -4.258 -0.656 ----- -3.227 -3.125 -0.929 RESID 69 (E): -0.171 -0.285 ----- -1.730 -2.954 -0.548 RESID 70 (D): -0.053 -0.175 ----- -2.357 -3.610 0.377 RESID 71 (A): 1.560 -0.599 ----- -2.842 -1.278 0.819 RESID 72 (M): 3.038 -0.548 ----- -1.328 -2.371 0.722 RESID 73 (D): -3.120 -0.224 ----- -1.577 -2.819 -0.027 RESID 74 (A): -2.042 -0.461 ----- -1.212 -2.841 0.066 RESID 75 (M): -3.989 0.175 ----- -5.074 ----- 0.476 RESID 76 (D): -0.638 -0.064 ----- -1.481 -2.689 0.188 RESID 77 (G): 5.484 ----- ----- -2.630 ----- 0.214 RESID 78 (A): -0.418 -0.204 ----- -2.260 -1.023 0.340 RESID 79 (V): 0.150 0.623 ----- ----- -2.970 0.631 RESID 80 (L): 10.702 -0.066 ----- -3.947 -0.325 0.485 RESID 81 (D): 9.343 -0.507 ----- -1.356 -4.120 1.502 RESID 82 (G): -7.315 ----- ----- -2.029 ----- -0.050 RESID 83 (R): -0.116 0.041 ----- -4.660 -0.809 -0.059 RESID 84 (E): -0.353 -0.282 ----- -3.095 -4.746 -0.272 RESID 85 (L): 8.713 -0.369 ----- -0.512 -4.424 1.606 RESID 86 (R): 0.837 0.114 ----- -3.038 -2.712 -0.648 RESID 87 (V): 2.493 -0.107 ----- -2.069 ----- 0.297 RESID 88 (Q): -2.871 0.410 ----- -3.423 -2.000 -0.484 RESID 89 (M): 2.013 0.128 ----- -1.706 -3.798 0.022 RESID 90 (A): -0.830 0.076 ----- -2.472 -4.350 0.208 RESID 91 (R): ----- ----- ----- ----- ----- 1.013 RESID 93 (G): ----- ----- ----- -2.652 ----- ----- RESID 94 (R): 0.554 ----- ----- ----- ----- 0.016 RESID 95 (P): ----- 0.268 ----- -4.013 ----- ----- RESID 96 (P): ----- -0.076 ----- -4.051 -3.479 ----- RESID 97 (D): 4.856 -0.150 ----- -3.174 -2.179 -0.200 RESID 98 (S): -0.007 -0.183 ----- -4.625 -2.282 -0.433 RESID 99 (H): 7.056 ----- ----- ----- -2.765 0.616 DATA CS_STAT_INFO N RMS: 4.188 ppm Count: 87 Average Difference: -0.829 +/- 4.129 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 100 Average Difference: 0.031 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.907 ppm Count: 87 Average Difference: 2.561 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 2.941 ppm Count: 71 Average Difference: 2.544 +/- 1.485 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 89 Average Difference: -0.152 +/- 0.651 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 116.025 0.340 RESID 2 (S): HA 4.398 4.398 4.409 -0.011 RESID 2 (S): CA 55.706 55.706 57.998 -2.292 RESID 2 (S): CB 61.260 61.260 63.964 -2.704 RESID 2 (S): H 8.112 8.112 8.413 -0.301 RESID 3 (Y): N 121.885 121.885 121.366 0.519 RESID 3 (Y): HA 4.634 4.634 4.142 0.492 RESID 3 (Y): CB 36.183 36.183 38.411 -2.228 RESID 3 (Y): H 8.155 8.155 8.549 -0.394 RESID 4 (G): N 109.771 109.771 107.026 2.745 RESID 4 (G): H 8.332 8.332 8.437 -0.105 RESID 5 (R): N 121.087 121.087 116.864 4.223 RESID 5 (R): HA 4.541 4.541 4.367 0.174 RESID 5 (R): CA 51.195 51.195 55.044 -3.849 RESID 5 (R): H 8.224 8.224 8.130 0.094 RESID 6 (P): HA 4.239 4.239 4.693 -0.454 RESID 6 (P): CA 58.394 58.394 62.389 -3.995 RESID 7 (P): HA 4.384 4.384 4.746 -0.362 RESID 7 (P): CA 58.572 58.572 60.592 -2.020 RESID 8 (P): HA 4.273 4.273 4.475 -0.202 RESID 8 (P): CA 60.131 60.131 62.442 -2.311 RESID 8 (P): CB 29.097 29.097 32.787 -3.690 RESID 9 (D): N 119.118 119.118 119.758 -0.640 RESID 9 (D): HA 4.512 4.512 4.559 -0.047 RESID 9 (D): CA 51.541 51.541 55.328 -3.787 RESID 9 (D): CB 37.499 37.499 39.280 -1.781 RESID 9 (D): H 8.425 8.425 8.905 -0.480 RESID 10 (V): N 118.278 118.278 114.350 3.928 RESID 10 (V): HA 4.206 4.206 3.839 0.367 RESID 10 (V): CA 59.163 59.163 64.220 -5.057 RESID 10 (V): CB 28.998 28.998 31.683 -2.685 RESID 10 (V): H 7.882 7.882 7.863 0.019 RESID 11 (E): N 123.222 123.222 119.735 3.487 RESID 11 (E): HA 4.048 4.048 4.173 -0.125 RESID 11 (E): CA 55.847 55.847 57.452 -1.605 RESID 11 (E): CB 26.447 26.447 29.500 -3.053 RESID 11 (E): H 8.328 8.328 8.410 -0.082 RESID 12 (G): N 108.993 108.993 106.466 2.527 RESID 12 (G): CA 42.699 42.699 44.840 -2.141 RESID 12 (G): H 8.361 8.361 7.827 0.534 RESID 13 (M): N 118.074 118.074 118.336 -0.262 RESID 13 (M): HA 4.584 4.584 4.473 0.111 RESID 13 (M): CB 31.447 31.447 33.396 -1.949 RESID 13 (M): H 7.493 7.493 7.739 -0.246 RESID 14 (T): N 118.968 118.968 113.746 5.222 RESID 14 (T): HA 4.534 4.534 4.186 0.348 RESID 14 (T): CA 60.656 60.656 64.731 -4.075 RESID 14 (T): CB 67.544 67.544 69.229 -1.685 RESID 14 (T): H 8.993 8.993 8.318 0.675 RESID 15 (S): N 123.365 123.365 114.064 9.301 RESID 15 (S): HA 5.017 5.017 4.088 0.929 RESID 15 (S): CB 61.787 61.787 61.988 -0.201 RESID 15 (S): H 9.097 9.097 7.902 1.195 RESID 16 (L): N 124.488 124.488 121.412 3.076 RESID 16 (L): HA 5.008 5.008 4.212 0.796 RESID 16 (L): CA 50.359 50.359 55.460 -5.101 RESID 16 (L): CB 41.102 41.102 42.312 -1.210 RESID 16 (L): H 9.495 9.495 7.384 2.111 RESID 17 (K): N 123.276 123.276 124.156 -0.880 RESID 17 (K): HA 4.881 4.881 5.043 -0.162 RESID 17 (K): CA 52.425 52.425 54.027 -1.602 RESID 17 (K): CB 32.331 32.331 35.537 -3.206 RESID 17 (K): H 9.239 9.239 8.217 1.022 RESID 18 (V): N 130.086 130.086 118.935 11.151 RESID 18 (V): HA 4.774 4.774 4.568 0.206 RESID 18 (V): CA 58.226 58.226 60.953 -2.727 RESID 18 (V): CB 30.922 30.922 35.191 -4.269 RESID 18 (V): H 9.136 9.136 7.622 1.514 RESID 19 (D): N 125.621 125.621 122.739 2.882 RESID 19 (D): HA 5.178 5.178 5.052 0.126 RESID 19 (D): CA 50.614 50.614 52.955 -2.341 RESID 19 (D): CB 42.547 42.547 45.313 -2.766 RESID 19 (D): H 9.312 9.312 8.869 0.443 RESID 20 (N): N 112.496 112.496 116.249 -3.753 RESID 20 (N): HA 4.477 4.477 4.456 0.021 RESID 20 (N): CA 51.016 51.016 53.830 -2.814 RESID 20 (N): CB 34.619 34.619 37.499 -2.880 RESID 20 (N): H 8.438 8.438 8.647 -0.209 RESID 21 (L): N 114.844 114.844 117.585 -2.741 RESID 21 (L): HA 4.363 4.363 4.242 0.121 RESID 21 (L): CA 51.007 51.007 56.069 -5.062 RESID 21 (L): CB 41.016 41.016 42.476 -1.460 RESID 21 (L): H 7.477 7.477 7.801 -0.324 RESID 22 (T): N 111.571 111.571 114.430 -2.859 RESID 22 (T): HA 4.361 4.361 4.721 -0.360 RESID 22 (T): CA 58.212 58.212 60.498 -2.287 RESID 22 (T): CB 68.233 68.233 72.066 -3.833 RESID 22 (T): H 8.341 8.341 7.936 0.405 RESID 23 (Y): N 122.008 122.008 120.034 1.974 RESID 23 (Y): HA 4.310 4.310 4.359 -0.049 RESID 23 (Y): CA 56.576 56.576 59.837 -3.261 RESID 23 (Y): CB 34.185 34.185 37.690 -3.505 RESID 23 (Y): H 8.587 8.587 8.850 -0.263 RESID 24 (R): N 114.767 114.767 116.848 -2.081 RESID 24 (R): HA 4.263 4.263 4.657 -0.394 RESID 24 (R): CA 53.096 53.096 55.515 -2.419 RESID 24 (R): CB 27.404 27.404 30.755 -3.350 RESID 24 (R): H 7.262 7.262 7.759 -0.497 RESID 25 (T): N 119.267 119.267 116.920 2.347 RESID 25 (T): HA 4.015 4.015 4.670 -0.655 RESID 25 (T): CA 62.247 62.247 61.132 1.115 RESID 25 (T): CB 65.785 65.785 71.328 -5.543 RESID 25 (T): H 7.348 7.348 7.775 -0.427 RESID 26 (S): N 124.341 124.341 114.807 9.534 RESID 26 (S): HA 4.861 4.861 4.980 -0.119 RESID 26 (S): CA 52.864 52.864 55.486 -2.623 RESID 26 (S): CB 61.783 61.783 64.502 -2.719 RESID 26 (S): H 8.319 8.319 8.080 0.239 RESID 27 (P): HA 4.010 4.010 4.415 -0.405 RESID 27 (P): CA 63.083 63.083 64.883 -1.800 RESID 28 (D): N 115.615 115.615 118.240 -2.625 RESID 28 (D): HA 4.376 4.376 4.478 -0.102 RESID 28 (D): CA 54.681 54.681 58.084 -3.403 RESID 28 (D): CB 38.252 38.252 40.421 -2.169 RESID 28 (D): H 8.020 8.020 8.560 -0.540 RESID 29 (T): N 118.079 118.079 117.344 0.735 RESID 29 (T): HA 3.902 3.902 4.202 -0.300 RESID 29 (T): CA 63.729 63.729 66.296 -2.567 RESID 29 (T): CB 65.634 65.634 68.907 -3.273 RESID 29 (T): H 7.766 7.766 7.672 0.094 RESID 30 (L): N 118.985 118.985 120.252 -1.267 RESID 30 (L): HA 4.053 4.053 4.257 -0.204 RESID 30 (L): CA 54.978 54.978 57.417 -2.439 RESID 30 (L): CB 39.831 39.831 41.069 -1.238 RESID 30 (L): H 7.495 7.495 8.370 -0.875 RESID 31 (R): N 119.245 119.245 120.371 -1.126 RESID 31 (R): HA 3.644 3.644 4.240 -0.596 RESID 31 (R): CA 58.356 58.356 58.515 -0.159 RESID 31 (R): H 8.583 8.583 7.881 0.702 RESID 32 (R): N 115.695 115.695 118.183 -2.488 RESID 32 (R): HA 4.072 4.072 4.280 -0.208 RESID 32 (R): CA 56.674 56.674 58.291 -1.617 RESID 32 (R): CB 27.558 27.558 29.265 -1.707 RESID 32 (R): H 7.707 7.707 7.724 -0.017 RESID 33 (V): N 115.500 115.500 117.206 -1.706 RESID 33 (V): HA 3.892 3.892 4.039 -0.147 RESID 33 (V): CA 62.656 62.656 64.569 -1.913 RESID 33 (V): CB 29.556 29.556 32.531 -2.975 RESID 33 (V): H 7.739 7.739 7.832 -0.093 RESID 34 (F): N 116.290 116.290 116.207 0.083 RESID 34 (F): HA 4.498 4.498 4.947 -0.449 RESID 34 (F): CA 60.028 60.028 59.403 0.625 RESID 34 (F): CB 36.192 36.192 40.841 -4.649 RESID 34 (F): H 8.253 8.253 7.619 0.634 RESID 35 (E): N 119.333 119.333 121.578 -2.245 RESID 35 (E): HA 5.035 5.035 4.059 0.976 RESID 35 (E): CA 54.982 54.982 59.499 -4.517 RESID 35 (E): CB 26.174 26.174 29.580 -3.406 RESID 35 (E): H 8.583 8.583 8.718 -0.135 RESID 36 (K): N 118.341 118.341 117.462 0.879 RESID 36 (K): HA 3.892 3.892 4.120 -0.228 RESID 36 (K): CA 55.459 55.459 58.187 -2.728 RESID 36 (K): CB 29.224 29.224 31.480 -2.256 RESID 36 (K): H 6.871 6.871 8.389 -1.518 RESID 37 (Y): N 115.014 115.014 118.690 -3.676 RESID 37 (Y): HA 4.307 4.307 4.349 -0.042 RESID 37 (Y): CA 56.234 56.234 60.001 -3.767 RESID 37 (Y): CB 36.635 36.635 39.040 -2.405 RESID 37 (Y): H 7.611 7.611 7.679 -0.068 RESID 38 (G): N 104.741 104.741 105.895 -1.154 RESID 38 (G): CA 41.629 41.629 45.331 -3.702 RESID 38 (G): H 7.356 7.356 7.951 -0.595 RESID 39 (R): N 115.783 115.783 119.053 -3.270 RESID 39 (R): HA 4.368 4.368 4.599 -0.231 RESID 39 (R): CA 54.703 54.703 54.980 -0.277 RESID 39 (R): CB 27.852 27.852 32.906 -5.053 RESID 39 (R): H 7.990 7.990 8.129 -0.139 RESID 40 (V): N 130.246 130.246 118.905 11.341 RESID 40 (V): HA 3.699 3.699 3.760 -0.061 RESID 40 (V): CA 59.483 59.483 60.902 -1.419 RESID 40 (V): CB 30.299 30.299 34.645 -4.346 RESID 40 (V): H 8.846 8.846 8.383 0.463 RESID 41 (G): N 114.952 114.952 114.148 0.804 RESID 41 (G): CA 42.905 42.905 45.156 -2.251 RESID 41 (G): H 8.943 8.943 8.524 0.419 RESID 42 (D): N 115.344 115.344 118.305 -2.961 RESID 42 (D): HA 4.712 4.712 4.805 -0.093 RESID 42 (D): CA 52.514 52.514 53.987 -1.473 RESID 42 (D): H 7.224 7.224 7.579 -0.355 RESID 43 (V): N 122.703 122.703 121.388 1.315 RESID 43 (V): HA 4.723 4.723 4.250 0.473 RESID 43 (V): CA 59.347 59.347 61.415 -2.068 RESID 43 (V): CB 32.582 32.582 33.847 -1.265 RESID 43 (V): H 7.551 7.551 8.251 -0.700 RESID 44 (Y): N 125.956 125.956 128.172 -2.216 RESID 44 (Y): HA 4.971 4.971 4.621 0.350 RESID 44 (Y): CA 53.306 53.306 57.096 -3.791 RESID 44 (Y): H 9.023 9.023 8.493 0.530 RESID 45 (I): N 129.856 129.856 122.558 7.298 RESID 45 (I): HA 4.256 4.256 4.359 -0.103 RESID 45 (I): CA 55.398 55.398 57.351 -1.953 RESID 45 (I): CB 36.314 36.314 38.073 -1.759 RESID 45 (I): H 8.231 8.231 8.264 -0.033 RESID 46 (P): HA 3.904 3.904 4.001 -0.097 RESID 46 (P): CA 59.641 59.641 61.978 -2.337 RESID 47 (R): H 8.593 8.593 7.222 1.371 RESID 48 (D): N 125.712 125.712 121.069 4.643 RESID 48 (D): HA 4.382 4.382 4.233 0.149 RESID 48 (D): CA 52.459 52.459 55.176 -2.717 RESID 48 (D): CB 41.308 41.308 40.944 0.364 RESID 48 (D): H 8.948 8.948 7.987 0.961 RESID 49 (R): N 125.207 125.207 123.228 1.979 RESID 49 (R): HA 3.696 3.696 3.995 -0.299 RESID 49 (R): CA 55.614 55.614 57.836 -2.222 RESID 49 (R): H 8.688 8.688 8.368 0.320 RESID 50 (Y): N 117.911 117.911 111.584 6.327 RESID 50 (Y): HA 4.594 4.594 4.842 -0.248 RESID 50 (Y): CA 56.766 56.766 56.966 -0.200 RESID 50 (Y): CB 36.187 36.187 38.552 -2.365 RESID 50 (Y): H 8.449 8.449 6.752 1.697 RESID 51 (T): N 110.450 110.450 109.664 0.786 RESID 51 (T): HA 4.230 4.230 4.488 -0.258 RESID 51 (T): CA 59.620 59.620 61.443 -1.823 RESID 51 (T): CB 67.745 67.745 71.147 -3.402 RESID 51 (T): H 9.141 9.141 7.088 2.053 RESID 52 (K): N 113.570 113.570 118.109 -4.539 RESID 52 (K): HA 3.955 3.955 3.766 0.189 RESID 52 (K): CA 54.428 54.428 57.756 -3.328 RESID 52 (K): H 7.821 7.821 8.147 -0.326 RESID 53 (E): N 118.364 118.364 121.400 -3.036 RESID 53 (E): HA 4.380 4.380 4.129 0.251 RESID 53 (E): CA 52.641 52.641 56.492 -3.851 RESID 53 (E): CB 28.841 28.841 28.873 -0.032 RESID 53 (E): H 7.714 7.714 7.559 0.155 RESID 54 (S): N 115.692 115.692 119.919 -4.227 RESID 54 (S): CB 61.369 61.369 63.487 -2.118 RESID 54 (S): H 8.705 8.705 8.351 0.354 RESID 55 (R): N 122.170 122.170 121.736 0.434 RESID 55 (R): HA 4.317 4.317 4.446 -0.129 RESID 55 (R): CA 53.794 53.794 54.974 -1.180 RESID 55 (R): H 7.934 7.934 8.541 -0.607 RESID 56 (G): N 106.948 106.948 108.836 -1.888 RESID 56 (G): CA 43.275 43.275 45.848 -2.573 RESID 56 (G): H 8.557 8.557 7.966 0.591 RESID 57 (F): N 113.487 113.487 112.462 1.025 RESID 57 (F): HA 5.592 5.592 4.999 0.593 RESID 57 (F): CA 51.911 51.911 54.962 -3.051 RESID 57 (F): CB 39.778 39.778 40.996 -1.218 RESID 57 (F): H 6.936 6.936 6.867 0.069 RESID 58 (A): N 117.841 117.841 122.247 -4.406 RESID 58 (A): HA 4.748 4.748 4.736 0.012 RESID 58 (A): CA 46.535 46.535 51.110 -4.575 RESID 58 (A): CB 23.598 23.598 20.645 2.953 RESID 58 (A): H 8.848 8.848 8.453 0.395 RESID 59 (F): N 115.981 115.981 126.843 -10.862 RESID 59 (F): HA 5.673 5.673 4.720 0.953 RESID 59 (F): CA 53.862 53.862 58.260 -4.398 RESID 59 (F): CB 37.898 37.898 39.855 -1.957 RESID 59 (F): H 8.824 8.824 8.236 0.588 RESID 60 (V): N 123.120 123.120 123.813 -0.693 RESID 60 (V): HA 4.304 4.304 4.484 -0.180 RESID 60 (V): CA 58.931 58.931 59.371 -0.440 RESID 60 (V): CB 31.429 31.429 35.212 -3.784 RESID 60 (V): H 8.581 8.581 7.637 0.944 RESID 61 (R): N 123.954 123.954 118.115 5.839 RESID 61 (R): HA 5.552 5.552 5.254 0.298 RESID 61 (R): CA 50.515 50.515 54.370 -3.855 RESID 61 (R): H 8.727 8.727 8.608 0.119 RESID 62 (F): N 121.921 121.921 120.816 1.105 RESID 62 (F): HA 4.903 4.903 4.777 0.126 RESID 62 (F): CA 54.566 54.566 56.422 -1.856 RESID 62 (F): CB 39.886 39.886 43.471 -3.585 RESID 62 (F): H 9.127 9.127 8.547 0.580 RESID 63 (H): N 120.064 120.064 118.733 1.331 RESID 63 (H): HA 4.338 4.338 4.674 -0.336 RESID 63 (H): CA 57.261 57.261 56.731 0.530 RESID 63 (H): CB 27.288 27.288 30.947 -3.659 RESID 63 (H): H 7.982 7.982 8.539 -0.557 RESID 64 (D): N 119.665 119.665 121.401 -1.736 RESID 64 (D): HA 5.059 5.059 4.847 0.212 RESID 64 (D): CA 50.195 50.195 54.886 -4.691 RESID 64 (D): CB 41.098 41.098 42.022 -0.924 RESID 64 (D): H 9.096 9.096 8.462 0.634 RESID 65 (K): N 127.804 127.804 127.132 0.672 RESID 65 (K): HA 3.845 3.845 3.950 -0.105 RESID 65 (K): CA 57.396 57.396 59.377 -1.980 RESID 65 (K): CB 30.246 30.246 32.461 -2.215 RESID 65 (K): H 8.784 8.784 8.889 -0.105 RESID 66 (R): N 118.451 118.451 117.812 0.639 RESID 66 (R): HA 4.070 4.070 4.121 -0.051 RESID 66 (R): CA 56.139 56.139 59.091 -2.952 RESID 66 (R): CB 26.766 26.766 28.658 -1.892 RESID 66 (R): H 8.600 8.600 8.724 -0.124 RESID 67 (D): N 119.627 119.627 118.571 1.056 RESID 67 (D): HA 4.194 4.194 4.701 -0.507 RESID 67 (D): CA 54.233 54.233 56.730 -2.497 RESID 67 (D): CB 37.996 37.996 40.398 -2.402 RESID 67 (D): H 7.089 7.089 8.676 -1.587 RESID 68 (A): N 119.421 119.421 123.544 -4.123 RESID 68 (A): HA 2.964 2.964 3.621 -0.657 RESID 68 (A): CA 51.703 51.703 54.929 -3.226 RESID 68 (A): CB 15.668 15.668 18.797 -3.129 RESID 68 (A): H 6.832 6.832 7.348 -0.516 RESID 69 (E): N 117.506 117.506 116.453 1.053 RESID 69 (E): HA 3.658 3.658 4.002 -0.344 RESID 69 (E): CA 57.162 57.162 58.365 -1.204 RESID 69 (E): CB 26.425 26.425 29.335 -2.910 RESID 69 (E): H 8.011 8.011 8.490 -0.479 RESID 70 (D): N 120.487 120.487 120.736 -0.249 RESID 70 (D): HA 4.266 4.266 4.464 -0.198 RESID 70 (D): CA 54.488 54.488 56.632 -2.144 RESID 70 (D): CB 37.462 37.462 41.121 -3.659 RESID 70 (D): H 8.020 8.020 7.629 0.391 RESID 71 (A): N 122.179 122.179 120.724 1.455 RESID 71 (A): HA 2.775 2.775 3.256 -0.481 RESID 71 (A): CA 51.745 51.745 54.531 -2.786 RESID 71 (A): CB 17.208 17.208 18.479 -1.271 RESID 71 (A): H 8.118 8.118 7.310 0.808 RESID 72 (M): N 118.380 118.380 114.835 3.545 RESID 72 (M): HA 3.655 3.655 4.146 -0.491 RESID 72 (M): CA 57.188 57.188 58.654 -1.466 RESID 72 (M): CB 30.409 30.409 32.525 -2.116 RESID 72 (M): H 8.279 8.279 7.427 0.852 RESID 73 (D): N 117.030 117.030 119.998 -2.968 RESID 73 (D): HA 4.327 4.327 4.510 -0.183 RESID 73 (D): CA 54.059 54.059 55.615 -1.556 RESID 73 (D): CB 38.093 38.093 40.817 -2.724 RESID 73 (D): H 7.749 7.749 7.865 -0.116 RESID 74 (A): N 117.995 117.995 119.256 -1.261 RESID 74 (A): HA 4.124 4.124 4.545 -0.421 RESID 74 (A): CA 51.334 51.334 52.812 -1.478 RESID 74 (A): CB 17.659 17.659 20.824 -3.165 RESID 74 (A): H 7.347 7.347 7.130 0.217 RESID 75 (M): N 112.202 112.202 115.865 -3.663 RESID 75 (M): HA 4.742 4.742 4.610 0.132 RESID 75 (M): CA 50.546 50.546 55.426 -4.880 RESID 75 (M): H 8.057 8.057 7.651 0.406 RESID 76 (D): N 120.043 120.043 120.373 -0.330 RESID 76 (D): HA 4.386 4.386 4.412 -0.026 RESID 76 (D): CA 54.945 54.945 56.319 -1.374 RESID 76 (D): CB 38.604 38.604 41.051 -2.447 RESID 76 (D): H 7.825 7.825 7.600 0.225 RESID 77 (G): N 117.743 117.743 111.995 5.748 RESID 77 (G): CA 43.016 43.016 45.911 -2.895 RESID 77 (G): H 8.636 8.636 8.053 0.583 RESID 78 (A): N 123.755 123.755 122.728 1.027 RESID 78 (A): HA 4.319 4.319 4.377 -0.058 RESID 78 (A): CA 49.036 49.036 51.565 -2.529 RESID 78 (A): CB 17.448 17.448 17.910 -0.462 RESID 78 (A): H 7.909 7.909 7.639 0.270 RESID 79 (V): N 118.703 118.703 116.966 1.737 RESID 79 (V): HA 4.613 4.613 4.158 0.455 RESID 79 (V): CB 29.572 29.572 32.775 -3.203 RESID 79 (V): H 8.083 8.083 7.442 0.641 RESID 80 (L): N 129.473 129.473 117.544 11.929 RESID 80 (L): HA 4.543 4.543 4.835 -0.292 RESID 80 (L): CA 51.942 51.942 55.322 -3.380 RESID 80 (L): CB 42.585 42.585 43.299 -0.714 RESID 80 (L): H 8.895 8.895 8.667 0.228 RESID 81 (D): N 129.660 129.660 120.121 9.539 RESID 81 (D): HA 4.229 4.229 4.893 -0.664 RESID 81 (D): CA 52.252 52.252 54.125 -1.873 RESID 81 (D): CB 37.272 37.272 42.201 -4.929 RESID 81 (D): H 9.428 9.428 8.276 1.152 RESID 82 (G): N 100.557 100.557 108.498 -7.941 RESID 82 (G): CA 42.881 42.881 45.123 -2.242 RESID 82 (G): H 7.978 7.978 7.994 -0.016 RESID 83 (R): N 120.104 120.104 119.437 0.667 RESID 83 (R): HA 4.550 4.550 4.640 -0.090 RESID 83 (R): CA 51.106 51.106 55.513 -4.407 RESID 83 (R): CB 30.645 30.645 32.214 -1.569 RESID 83 (R): H 7.493 7.493 7.654 -0.161 RESID 84 (E): N 121.206 121.206 116.937 4.269 RESID 84 (E): HA 4.303 4.303 4.457 -0.154 RESID 84 (E): CA 53.429 53.429 56.527 -3.098 RESID 84 (E): CB 27.126 27.126 32.673 -5.547 RESID 84 (E): H 8.352 8.352 8.567 -0.215 RESID 85 (L): N 127.970 127.970 118.321 9.649 RESID 85 (L): HA 4.562 4.562 4.878 -0.316 RESID 85 (L): CA 52.523 52.523 53.573 -1.050 RESID 85 (L): CB 40.811 40.811 45.466 -4.655 RESID 85 (L): H 9.349 9.349 7.814 1.535 RESID 86 (R): N 121.001 121.001 121.696 -0.695 RESID 86 (R): HA 5.174 5.174 5.050 0.124 RESID 86 (R): CA 51.595 51.595 54.883 -3.288 RESID 86 (R): CB 29.692 29.692 32.755 -3.063 RESID 86 (R): H 7.512 7.512 8.440 -0.928 RESID 87 (V): N 125.999 125.999 124.602 1.397 RESID 87 (V): HA 4.938 4.938 4.852 0.086 RESID 87 (V): CA 58.766 58.766 60.043 -1.277 RESID 87 (V): H 9.437 9.437 8.174 1.263 RESID 88 (Q): N 121.684 121.684 124.310 -2.626 RESID 88 (Q): HA 4.969 4.969 4.574 0.395 RESID 88 (Q): CA 50.899 50.899 53.715 -2.816 RESID 88 (Q): CB 31.157 31.157 33.231 -2.075 RESID 88 (Q): H 8.301 8.301 7.817 0.484 RESID 89 (M): N 121.937 121.937 120.668 1.269 RESID 89 (M): HA 4.529 4.529 4.286 0.243 RESID 89 (M): CA 53.328 53.328 55.592 -2.264 RESID 89 (M): CB 28.750 28.750 31.938 -3.188 RESID 89 (M): H 8.714 8.714 8.738 -0.024 RESID 90 (A): N 126.984 126.984 129.215 -2.231 RESID 90 (A): HA 4.417 4.417 4.238 0.179 RESID 90 (A): CA 49.803 49.803 52.527 -2.724 RESID 90 (A): CB 15.252 15.252 19.786 -4.534 RESID 90 (A): H 8.437 8.437 8.177 0.260 RESID 91 (R): H 9.886 9.886 8.645 1.241 RESID 93 (G): CA 41.736 41.736 44.110 -2.374 RESID 94 (R): N 120.921 120.921 120.981 -0.060 RESID 94 (R): H 8.245 8.245 8.384 -0.139 RESID 95 (P): HA 4.593 4.593 4.843 -0.250 RESID 95 (P): CA 58.989 58.989 61.761 -2.772 RESID 96 (P): HA 4.317 4.317 4.450 -0.133 RESID 96 (P): CA 60.395 60.395 64.219 -3.824 RESID 96 (P): CB 29.261 29.261 32.195 -2.934 RESID 97 (D): N 119.855 119.855 115.918 3.937 RESID 97 (D): HA 4.492 4.492 4.655 -0.163 RESID 97 (D): CA 51.415 51.415 54.188 -2.773 RESID 97 (D): CB 38.553 38.553 42.166 -3.613 RESID 97 (D): H 8.196 8.196 7.810 0.386 RESID 98 (S): N 116.150 116.150 117.036 -0.886 RESID 98 (S): HA 4.286 4.286 4.586 -0.300 RESID 98 (S): CA 55.729 55.729 58.515 -2.786 RESID 98 (S): CB 61.088 61.088 63.685 -2.597 RESID 98 (S): H 8.070 8.070 8.459 -0.389 RESID 99 (H): N 119.771 119.771 118.540 1.231 RESID 99 (H): CB 27.067 27.067 30.812 -3.745 RESID 99 (H): H 8.322 8.322 7.569 0.753 N HA C CA CB H RESID 3 (Y): 0.519 0.492 ----- ----- -2.228 -0.394 RESID 4 (G): 2.745 ----- ----- ----- ----- -0.105 RESID 5 (R): 4.223 0.174 ----- -3.849 ----- 0.094 RESID 6 (P): ----- -0.454 ----- -3.995 ----- ----- RESID 7 (P): ----- -0.362 ----- -2.020 ----- ----- RESID 8 (P): ----- -0.202 ----- -2.311 -3.690 ----- RESID 9 (D): -0.640 -0.047 ----- -3.787 -1.781 -0.480 RESID 10 (V): 3.928 0.367 ----- -5.057 -2.685 0.019 RESID 11 (E): 3.487 -0.125 ----- -1.605 -3.053 -0.082 RESID 12 (G): 2.527 ----- ----- -2.141 ----- 0.534 RESID 13 (M): -0.262 0.111 ----- ----- -1.949 -0.246 RESID 14 (T): 5.222 0.348 ----- -4.075 -1.685 0.675 RESID 15 (S): 9.301 0.929 ----- ----- -0.201 1.195 RESID 16 (L): 3.076 0.796 ----- -5.101 -1.210 2.111 RESID 17 (K): -0.880 -0.162 ----- -1.602 -3.206 1.022 RESID 18 (V): 11.151 0.206 ----- -2.727 -4.269 1.514 RESID 19 (D): 2.882 0.126 ----- -2.341 -2.766 0.443 RESID 20 (N): -3.753 0.021 ----- -2.814 -2.880 -0.209 RESID 21 (L): -2.741 0.121 ----- -5.062 -1.460 -0.324 RESID 22 (T): -2.859 -0.360 ----- -2.287 -3.833 0.405 RESID 23 (Y): 1.974 -0.049 ----- -3.261 -3.505 -0.263 RESID 24 (R): -2.081 -0.394 ----- -2.419 -3.350 -0.497 RESID 25 (T): 2.347 -0.655 ----- 1.115 -5.543 -0.427 RESID 26 (S): 9.534 -0.119 ----- -2.623 -2.719 0.239 RESID 27 (P): ----- -0.405 ----- -1.800 ----- ----- RESID 28 (D): -2.625 -0.102 ----- -3.403 -2.169 -0.540 RESID 29 (T): 0.735 -0.300 ----- -2.567 -3.273 0.094 RESID 30 (L): -1.267 -0.204 ----- -2.439 -1.238 -0.875 RESID 31 (R): -1.126 -0.596 ----- -0.159 ----- 0.702 RESID 32 (R): -2.488 -0.208 ----- -1.617 -1.707 -0.017 RESID 33 (V): -1.706 -0.147 ----- -1.913 -2.975 -0.093 RESID 34 (F): 0.083 -0.449 ----- 0.625 -4.649 0.634 RESID 35 (E): -2.245 0.976 ----- -4.517 -3.406 -0.135 RESID 36 (K): 0.879 -0.228 ----- -2.728 -2.256 -1.518 RESID 37 (Y): -3.676 -0.042 ----- -3.767 -2.405 -0.068 RESID 38 (G): -1.154 ----- ----- -3.702 ----- -0.595 RESID 39 (R): -3.270 -0.231 ----- -0.277 -5.053 -0.139 RESID 40 (V): 11.341 -0.061 ----- -1.419 -4.346 0.463 RESID 41 (G): 0.804 ----- ----- -2.251 ----- 0.419 RESID 42 (D): -2.961 -0.093 ----- -1.473 ----- -0.355 RESID 43 (V): 1.315 0.473 ----- -2.068 -1.265 -0.700 RESID 44 (Y): -2.216 0.350 ----- -3.791 ----- 0.530 RESID 45 (I): 7.298 -0.103 ----- -1.953 -1.759 -0.033 RESID 46 (P): ----- -0.097 ----- -2.337 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 1.371 RESID 48 (D): 4.643 0.149 ----- -2.717 0.364 0.961 RESID 49 (R): 1.979 -0.299 ----- -2.222 ----- 0.320 RESID 50 (Y): 6.327 -0.248 ----- -0.200 -2.365 1.697 RESID 51 (T): 0.786 -0.258 ----- -1.823 -3.402 2.053 RESID 52 (K): -4.539 0.189 ----- -3.328 ----- -0.326 RESID 53 (E): -3.036 0.251 ----- -3.851 -0.032 0.155 RESID 54 (S): -4.227 ----- ----- ----- -2.118 0.354 RESID 55 (R): 0.434 -0.129 ----- -1.180 ----- -0.607 RESID 56 (G): -1.888 ----- ----- -2.573 ----- 0.591 RESID 57 (F): 1.025 0.593 ----- -3.051 -1.218 0.069 RESID 58 (A): -4.406 0.012 ----- -4.575 2.953 0.395 RESID 59 (F): -10.862 0.953 ----- -4.398 -1.957 0.588 RESID 60 (V): -0.693 -0.180 ----- -0.440 -3.784 0.944 RESID 61 (R): 5.839 0.298 ----- -3.855 ----- 0.119 RESID 62 (F): 1.105 0.126 ----- -1.856 -3.585 0.580 RESID 63 (H): 1.331 -0.336 ----- 0.530 -3.659 -0.557 RESID 64 (D): -1.736 0.212 ----- -4.691 -0.924 0.634 RESID 65 (K): 0.672 -0.105 ----- -1.980 -2.215 -0.105 RESID 66 (R): 0.639 -0.051 ----- -2.952 -1.892 -0.124 RESID 67 (D): 1.056 -0.507 ----- -2.497 -2.402 -1.587 RESID 68 (A): -4.123 -0.657 ----- -3.226 -3.129 -0.516 RESID 69 (E): 1.053 -0.344 ----- -1.204 -2.910 -0.479 RESID 70 (D): -0.249 -0.198 ----- -2.144 -3.659 0.391 RESID 71 (A): 1.455 -0.481 ----- -2.786 -1.271 0.808 RESID 72 (M): 3.545 -0.491 ----- -1.466 -2.116 0.852 RESID 73 (D): -2.968 -0.183 ----- -1.556 -2.724 -0.116 RESID 74 (A): -1.261 -0.421 ----- -1.478 -3.165 0.217 RESID 75 (M): -3.663 0.132 ----- -4.880 ----- 0.406 RESID 76 (D): -0.330 -0.026 ----- -1.374 -2.447 0.225 RESID 77 (G): 5.748 ----- ----- -2.895 ----- 0.583 RESID 78 (A): 1.027 -0.058 ----- -2.529 -0.462 0.270 RESID 79 (V): 1.737 0.455 ----- ----- -3.203 0.641 RESID 80 (L): 11.929 -0.292 ----- -3.380 -0.714 0.228 RESID 81 (D): 9.539 -0.664 ----- -1.873 -4.929 1.152 RESID 82 (G): -7.941 ----- ----- -2.242 ----- -0.016 RESID 83 (R): 0.667 -0.090 ----- -4.407 -1.569 -0.161 RESID 84 (E): 4.269 -0.154 ----- -3.098 -5.547 -0.215 RESID 85 (L): 9.649 -0.316 ----- -1.050 -4.655 1.535 RESID 86 (R): -0.695 0.124 ----- -3.288 -3.063 -0.928 RESID 87 (V): 1.397 0.086 ----- -1.277 ----- 1.263 RESID 88 (Q): -2.626 0.395 ----- -2.816 -2.075 0.484 RESID 89 (M): 1.269 0.243 ----- -2.264 -3.188 -0.024 RESID 90 (A): -2.231 0.179 ----- -2.724 -4.534 0.260 RESID 91 (R): ----- ----- ----- ----- ----- 1.241 RESID 93 (G): ----- ----- ----- -2.374 ----- ----- RESID 94 (R): -0.060 ----- ----- ----- ----- -0.139 RESID 95 (P): ----- -0.250 ----- -2.772 ----- ----- RESID 96 (P): ----- -0.133 ----- -3.824 -2.934 ----- RESID 97 (D): 3.937 -0.163 ----- -2.773 -3.613 0.386 RESID 98 (S): -0.886 -0.300 ----- -2.786 -2.597 -0.389 RESID 99 (H): 1.231 ----- ----- ----- -3.745 0.753 DATA CS_STAT_INFO N RMS: 4.199 ppm Count: 87 Average Difference: -0.846 +/- 4.137 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 100 Average Difference: 0.024 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.832 ppm Count: 87 Average Difference: 2.528 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 2.975 ppm Count: 71 Average Difference: 2.615 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 89 Average Difference: -0.213 +/- 0.688 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 115.238 1.127 RESID 2 (S): HA 4.398 4.398 4.596 -0.198 RESID 2 (S): CA 55.706 55.706 57.477 -1.771 RESID 2 (S): CB 61.260 61.260 64.911 -3.651 RESID 2 (S): H 8.112 8.112 8.194 -0.082 RESID 3 (Y): N 121.885 121.885 121.430 0.455 RESID 3 (Y): HA 4.634 4.634 4.367 0.267 RESID 3 (Y): CB 36.183 36.183 38.327 -2.144 RESID 3 (Y): H 8.155 8.155 8.543 -0.388 RESID 4 (G): N 109.771 109.771 108.597 1.174 RESID 4 (G): H 8.332 8.332 8.122 0.210 RESID 5 (R): N 121.087 121.087 116.209 4.878 RESID 5 (R): HA 4.541 4.541 4.073 0.468 RESID 5 (R): CA 51.195 51.195 56.104 -4.909 RESID 5 (R): H 8.224 8.224 8.303 -0.079 RESID 6 (P): HA 4.239 4.239 4.714 -0.475 RESID 6 (P): CA 58.394 58.394 61.137 -2.743 RESID 7 (P): HA 4.384 4.384 4.686 -0.302 RESID 7 (P): CA 58.572 58.572 61.998 -3.426 RESID 8 (P): HA 4.273 4.273 4.753 -0.480 RESID 8 (P): CA 60.131 60.131 62.279 -2.148 RESID 8 (P): CB 29.097 29.097 33.670 -4.573 RESID 9 (D): N 119.118 119.118 117.513 1.605 RESID 9 (D): HA 4.512 4.512 4.828 -0.316 RESID 9 (D): CA 51.541 51.541 54.068 -2.527 RESID 9 (D): CB 37.499 37.499 42.029 -4.530 RESID 9 (D): H 8.425 8.425 8.530 -0.104 RESID 10 (V): N 118.278 118.278 118.506 -0.228 RESID 10 (V): HA 4.206 4.206 3.899 0.307 RESID 10 (V): CA 59.163 59.163 63.981 -4.818 RESID 10 (V): CB 28.998 28.998 31.527 -2.529 RESID 10 (V): H 7.882 7.882 7.832 0.050 RESID 11 (E): N 123.222 123.222 118.959 4.263 RESID 11 (E): HA 4.048 4.048 4.229 -0.181 RESID 11 (E): CA 55.847 55.847 57.066 -1.219 RESID 11 (E): CB 26.447 26.447 29.036 -2.589 RESID 11 (E): H 8.328 8.328 8.535 -0.207 RESID 12 (G): N 108.993 108.993 108.945 0.048 RESID 12 (G): CA 42.699 42.699 45.273 -2.574 RESID 12 (G): H 8.361 8.361 8.026 0.335 RESID 13 (M): N 118.074 118.074 117.349 0.725 RESID 13 (M): HA 4.584 4.584 5.015 -0.431 RESID 13 (M): CB 31.447 31.447 34.936 -3.489 RESID 13 (M): H 7.493 7.493 7.447 0.046 RESID 14 (T): N 118.968 118.968 114.344 4.624 RESID 14 (T): HA 4.534 4.534 4.217 0.317 RESID 14 (T): CA 60.656 60.656 64.209 -3.553 RESID 14 (T): CB 67.544 67.544 69.194 -1.650 RESID 14 (T): H 8.993 8.993 8.514 0.479 RESID 15 (S): N 123.365 123.365 115.195 8.170 RESID 15 (S): HA 5.017 5.017 4.060 0.957 RESID 15 (S): CB 61.787 61.787 61.765 0.022 RESID 15 (S): H 9.097 9.097 7.885 1.212 RESID 16 (L): N 124.488 124.488 121.556 2.932 RESID 16 (L): HA 5.008 5.008 4.080 0.928 RESID 16 (L): CA 50.359 50.359 56.168 -5.809 RESID 16 (L): CB 41.102 41.102 43.265 -2.163 RESID 16 (L): H 9.495 9.495 7.471 2.024 RESID 17 (K): N 123.276 123.276 117.801 5.475 RESID 17 (K): HA 4.881 4.881 5.280 -0.399 RESID 17 (K): CA 52.425 52.425 54.173 -1.748 RESID 17 (K): CB 32.331 32.331 36.525 -4.194 RESID 17 (K): H 9.239 9.239 8.926 0.313 RESID 18 (V): N 130.086 130.086 120.468 9.618 RESID 18 (V): HA 4.774 4.774 4.704 0.070 RESID 18 (V): CA 58.226 58.226 61.035 -2.809 RESID 18 (V): CB 30.922 30.922 35.270 -4.348 RESID 18 (V): H 9.136 9.136 7.653 1.483 RESID 19 (D): N 125.621 125.621 123.713 1.908 RESID 19 (D): HA 5.178 5.178 5.075 0.103 RESID 19 (D): CA 50.614 50.614 52.877 -2.264 RESID 19 (D): CB 42.547 42.547 45.398 -2.851 RESID 19 (D): H 9.312 9.312 8.858 0.454 RESID 20 (N): N 112.496 112.496 115.677 -3.181 RESID 20 (N): HA 4.477 4.477 4.417 0.060 RESID 20 (N): CA 51.016 51.016 53.749 -2.733 RESID 20 (N): CB 34.619 34.619 37.448 -2.829 RESID 20 (N): H 8.438 8.438 8.633 -0.195 RESID 21 (L): N 114.844 114.844 116.718 -1.874 RESID 21 (L): HA 4.363 4.363 4.176 0.187 RESID 21 (L): CA 51.007 51.007 56.349 -5.342 RESID 21 (L): CB 41.016 41.016 42.384 -1.368 RESID 21 (L): H 7.477 7.477 7.717 -0.240 RESID 22 (T): N 111.571 111.571 114.356 -2.785 RESID 22 (T): HA 4.361 4.361 4.697 -0.336 RESID 22 (T): CA 58.212 58.212 60.690 -2.478 RESID 22 (T): CB 68.233 68.233 71.522 -3.289 RESID 22 (T): H 8.341 8.341 8.033 0.308 RESID 23 (Y): N 122.008 122.008 119.953 2.055 RESID 23 (Y): HA 4.310 4.310 4.374 -0.064 RESID 23 (Y): CA 56.576 56.576 59.744 -3.168 RESID 23 (Y): CB 34.185 34.185 37.464 -3.279 RESID 23 (Y): H 8.587 8.587 8.928 -0.342 RESID 24 (R): N 114.767 114.767 115.191 -0.424 RESID 24 (R): HA 4.263 4.263 4.620 -0.357 RESID 24 (R): CA 53.096 53.096 55.545 -2.449 RESID 24 (R): CB 27.404 27.404 30.039 -2.635 RESID 24 (R): H 7.262 7.262 7.769 -0.507 RESID 25 (T): N 119.267 119.267 117.524 1.743 RESID 25 (T): HA 4.015 4.015 4.737 -0.722 RESID 25 (T): CA 62.247 62.247 60.764 1.483 RESID 25 (T): CB 65.785 65.785 70.801 -5.016 RESID 25 (T): H 7.348 7.348 7.827 -0.479 RESID 26 (S): N 124.341 124.341 114.099 10.242 RESID 26 (S): HA 4.861 4.861 4.980 -0.119 RESID 26 (S): CA 52.864 52.864 54.937 -2.073 RESID 26 (S): CB 61.783 61.783 65.201 -3.418 RESID 26 (S): H 8.319 8.319 8.201 0.118 RESID 27 (P): HA 4.010 4.010 4.368 -0.358 RESID 27 (P): CA 63.083 63.083 65.326 -2.243 RESID 28 (D): N 115.615 115.615 117.176 -1.561 RESID 28 (D): HA 4.376 4.376 4.446 -0.070 RESID 28 (D): CA 54.681 54.681 57.392 -2.711 RESID 28 (D): CB 38.252 38.252 40.715 -2.463 RESID 28 (D): H 8.020 8.020 8.496 -0.476 RESID 29 (T): N 118.079 118.079 117.258 0.821 RESID 29 (T): HA 3.902 3.902 4.181 -0.279 RESID 29 (T): CA 63.729 63.729 66.704 -2.975 RESID 29 (T): CB 65.634 65.634 68.887 -3.253 RESID 29 (T): H 7.766 7.766 7.492 0.274 RESID 30 (L): N 118.985 118.985 120.253 -1.268 RESID 30 (L): HA 4.053 4.053 4.250 -0.197 RESID 30 (L): CA 54.978 54.978 57.628 -2.650 RESID 30 (L): CB 39.831 39.831 40.939 -1.108 RESID 30 (L): H 7.495 7.495 8.296 -0.801 RESID 31 (R): N 119.245 119.245 120.722 -1.477 RESID 31 (R): HA 3.644 3.644 4.223 -0.579 RESID 31 (R): CA 58.356 58.356 58.605 -0.249 RESID 31 (R): H 8.583 8.583 7.738 0.845 RESID 32 (R): N 115.695 115.695 118.358 -2.663 RESID 32 (R): HA 4.072 4.072 4.268 -0.196 RESID 32 (R): CA 56.674 56.674 58.304 -1.630 RESID 32 (R): CB 27.558 27.558 29.290 -1.732 RESID 32 (R): H 7.707 7.707 7.821 -0.114 RESID 33 (V): N 115.500 115.500 117.220 -1.720 RESID 33 (V): HA 3.892 3.892 4.083 -0.191 RESID 33 (V): CA 62.656 62.656 64.480 -1.824 RESID 33 (V): CB 29.556 29.556 32.493 -2.937 RESID 33 (V): H 7.739 7.739 7.910 -0.171 RESID 34 (F): N 116.290 116.290 117.111 -0.821 RESID 34 (F): HA 4.498 4.498 4.826 -0.328 RESID 34 (F): CA 60.028 60.028 59.515 0.513 RESID 34 (F): CB 36.192 36.192 40.794 -4.603 RESID 34 (F): H 8.253 8.253 7.695 0.558 RESID 35 (E): N 119.333 119.333 120.783 -1.450 RESID 35 (E): HA 5.035 5.035 4.118 0.917 RESID 35 (E): CA 54.982 54.982 59.113 -4.131 RESID 35 (E): CB 26.174 26.174 29.719 -3.545 RESID 35 (E): H 8.583 8.583 8.420 0.163 RESID 36 (K): N 118.341 118.341 117.360 0.981 RESID 36 (K): HA 3.892 3.892 4.138 -0.246 RESID 36 (K): CA 55.459 55.459 58.186 -2.727 RESID 36 (K): CB 29.224 29.224 31.524 -2.300 RESID 36 (K): H 6.871 6.871 8.348 -1.477 RESID 37 (Y): N 115.014 115.014 118.331 -3.317 RESID 37 (Y): HA 4.307 4.307 4.347 -0.040 RESID 37 (Y): CA 56.234 56.234 60.117 -3.882 RESID 37 (Y): CB 36.635 36.635 39.004 -2.369 RESID 37 (Y): H 7.611 7.611 7.765 -0.154 RESID 38 (G): N 104.741 104.741 105.066 -0.325 RESID 38 (G): CA 41.629 41.629 45.105 -3.476 RESID 38 (G): H 7.356 7.356 7.691 -0.335 RESID 39 (R): N 115.783 115.783 119.559 -3.776 RESID 39 (R): HA 4.368 4.368 4.664 -0.296 RESID 39 (R): CA 54.703 54.703 55.514 -0.811 RESID 39 (R): CB 27.852 27.852 33.067 -5.215 RESID 39 (R): H 7.990 7.990 9.100 -1.110 RESID 40 (V): N 130.246 130.246 118.045 12.201 RESID 40 (V): HA 3.699 3.699 3.625 0.074 RESID 40 (V): CA 59.483 59.483 61.205 -1.722 RESID 40 (V): CB 30.299 30.299 34.545 -4.246 RESID 40 (V): H 8.846 8.846 8.393 0.453 RESID 41 (G): N 114.952 114.952 114.135 0.817 RESID 41 (G): CA 42.905 42.905 46.072 -3.167 RESID 41 (G): H 8.943 8.943 8.620 0.323 RESID 42 (D): N 115.344 115.344 114.963 0.381 RESID 42 (D): HA 4.712 4.712 4.712 -0.000 RESID 42 (D): CA 52.514 52.514 53.456 -0.942 RESID 42 (D): H 7.224 7.224 7.429 -0.205 RESID 43 (V): N 122.703 122.703 117.909 4.794 RESID 43 (V): HA 4.723 4.723 4.782 -0.059 RESID 43 (V): CA 59.347 59.347 61.361 -2.014 RESID 43 (V): CB 32.582 32.582 34.015 -1.433 RESID 43 (V): H 7.551 7.551 7.983 -0.432 RESID 44 (Y): N 125.956 125.956 126.914 -0.958 RESID 44 (Y): HA 4.971 4.971 4.812 0.159 RESID 44 (Y): CA 53.306 53.306 57.297 -3.991 RESID 44 (Y): H 9.023 9.023 8.265 0.758 RESID 45 (I): N 129.856 129.856 121.956 7.900 RESID 45 (I): HA 4.256 4.256 4.009 0.247 RESID 45 (I): CA 55.398 55.398 57.593 -2.195 RESID 45 (I): CB 36.314 36.314 38.161 -1.847 RESID 45 (I): H 8.231 8.231 8.112 0.119 RESID 46 (P): HA 3.904 3.904 4.127 -0.223 RESID 46 (P): CA 59.641 59.641 62.350 -2.709 RESID 47 (R): H 8.593 8.593 8.315 0.278 RESID 48 (D): N 125.712 125.712 122.099 3.613 RESID 48 (D): HA 4.382 4.382 4.452 -0.070 RESID 48 (D): CA 52.459 52.459 54.868 -2.409 RESID 48 (D): CB 41.308 41.308 40.781 0.527 RESID 48 (D): H 8.948 8.948 8.464 0.484 RESID 49 (R): N 125.207 125.207 123.402 1.805 RESID 49 (R): HA 3.696 3.696 4.055 -0.359 RESID 49 (R): CA 55.614 55.614 57.387 -1.773 RESID 49 (R): H 8.688 8.688 8.750 -0.062 RESID 50 (Y): N 117.911 117.911 112.436 5.475 RESID 50 (Y): HA 4.594 4.594 4.847 -0.253 RESID 50 (Y): CA 56.766 56.766 57.590 -0.825 RESID 50 (Y): CB 36.187 36.187 38.822 -2.635 RESID 50 (Y): H 8.449 8.449 7.292 1.157 RESID 51 (T): N 110.450 110.450 113.808 -3.358 RESID 51 (T): HA 4.230 4.230 4.325 -0.095 RESID 51 (T): CA 59.620 59.620 62.502 -2.882 RESID 51 (T): CB 67.745 67.745 70.438 -2.692 RESID 51 (T): H 9.141 9.141 7.153 1.988 RESID 52 (K): N 113.570 113.570 119.140 -5.570 RESID 52 (K): HA 3.955 3.955 3.861 0.094 RESID 52 (K): CA 54.428 54.428 57.651 -3.223 RESID 52 (K): H 7.821 7.821 8.236 -0.415 RESID 53 (E): N 118.364 118.364 116.645 1.719 RESID 53 (E): HA 4.380 4.380 4.134 0.246 RESID 53 (E): CA 52.641 52.641 57.758 -5.117 RESID 53 (E): CB 28.841 28.841 29.791 -0.950 RESID 53 (E): H 7.714 7.714 7.836 -0.122 RESID 54 (S): N 115.692 115.692 113.972 1.720 RESID 54 (S): CB 61.369 61.369 64.159 -2.790 RESID 54 (S): H 8.705 8.705 7.884 0.821 RESID 55 (R): N 122.170 122.170 125.347 -3.177 RESID 55 (R): HA 4.317 4.317 4.373 -0.056 RESID 55 (R): CA 53.794 53.794 56.167 -2.373 RESID 55 (R): H 7.934 7.934 8.789 -0.855 RESID 56 (G): N 106.948 106.948 108.899 -1.951 RESID 56 (G): CA 43.275 43.275 45.877 -2.602 RESID 56 (G): H 8.557 8.557 8.074 0.483 RESID 57 (F): N 113.487 113.487 113.120 0.367 RESID 57 (F): HA 5.592 5.592 4.810 0.782 RESID 57 (F): CA 51.911 51.911 54.563 -2.652 RESID 57 (F): CB 39.778 39.778 41.229 -1.451 RESID 57 (F): H 6.936 6.936 7.130 -0.194 RESID 58 (A): N 117.841 117.841 121.818 -3.977 RESID 58 (A): HA 4.748 4.748 4.414 0.334 RESID 58 (A): CA 46.535 46.535 51.168 -4.633 RESID 58 (A): CB 23.598 23.598 20.469 3.129 RESID 58 (A): H 8.848 8.848 8.208 0.640 RESID 59 (F): N 115.981 115.981 126.778 -10.797 RESID 59 (F): HA 5.673 5.673 4.716 0.957 RESID 59 (F): CA 53.862 53.862 58.220 -4.358 RESID 59 (F): CB 37.898 37.898 39.887 -1.989 RESID 59 (F): H 8.824 8.824 7.912 0.912 RESID 60 (V): N 123.120 123.120 123.702 -0.582 RESID 60 (V): HA 4.304 4.304 4.893 -0.589 RESID 60 (V): CA 58.931 58.931 59.097 -0.166 RESID 60 (V): CB 31.429 31.429 35.301 -3.872 RESID 60 (V): H 8.581 8.581 7.638 0.943 RESID 61 (R): N 123.954 123.954 118.668 5.286 RESID 61 (R): HA 5.552 5.552 5.307 0.245 RESID 61 (R): CA 50.515 50.515 53.868 -3.353 RESID 61 (R): H 8.727 8.727 8.577 0.150 RESID 62 (F): N 121.921 121.921 121.163 0.758 RESID 62 (F): HA 4.903 4.903 4.745 0.158 RESID 62 (F): CA 54.566 54.566 56.316 -1.750 RESID 62 (F): CB 39.886 39.886 43.014 -3.128 RESID 62 (F): H 9.127 9.127 8.202 0.925 RESID 63 (H): N 120.064 120.064 119.251 0.813 RESID 63 (H): HA 4.338 4.338 4.676 -0.338 RESID 63 (H): CA 57.261 57.261 57.372 -0.111 RESID 63 (H): CB 27.288 27.288 30.850 -3.562 RESID 63 (H): H 7.982 7.982 8.525 -0.543 RESID 64 (D): N 119.665 119.665 121.406 -1.741 RESID 64 (D): HA 5.059 5.059 4.740 0.319 RESID 64 (D): CA 50.195 50.195 55.431 -5.237 RESID 64 (D): CB 41.098 41.098 42.243 -1.145 RESID 64 (D): H 9.096 9.096 8.641 0.455 RESID 65 (K): N 127.804 127.804 126.281 1.523 RESID 65 (K): HA 3.845 3.845 3.994 -0.149 RESID 65 (K): CA 57.396 57.396 59.545 -2.149 RESID 65 (K): CB 30.246 30.246 32.580 -2.334 RESID 65 (K): H 8.784 8.784 8.800 -0.016 RESID 66 (R): N 118.451 118.451 117.262 1.189 RESID 66 (R): HA 4.070 4.070 4.106 -0.036 RESID 66 (R): CA 56.139 56.139 58.871 -2.732 RESID 66 (R): CB 26.766 26.766 28.800 -2.034 RESID 66 (R): H 8.600 8.600 8.529 0.071 RESID 67 (D): N 119.627 119.627 118.187 1.440 RESID 67 (D): HA 4.194 4.194 4.606 -0.412 RESID 67 (D): CA 54.233 54.233 56.728 -2.495 RESID 67 (D): CB 37.996 37.996 40.657 -2.661 RESID 67 (D): H 7.089 7.089 8.651 -1.562 RESID 68 (A): N 119.421 119.421 122.215 -2.794 RESID 68 (A): HA 2.964 2.964 3.563 -0.599 RESID 68 (A): CA 51.703 51.703 54.758 -3.055 RESID 68 (A): CB 15.668 15.668 18.926 -3.258 RESID 68 (A): H 6.832 6.832 7.237 -0.405 RESID 69 (E): N 117.506 117.506 117.255 0.251 RESID 69 (E): HA 3.658 3.658 3.961 -0.303 RESID 69 (E): CA 57.162 57.162 58.636 -1.474 RESID 69 (E): CB 26.425 26.425 29.379 -2.954 RESID 69 (E): H 8.011 8.011 8.087 -0.076 RESID 70 (D): N 120.487 120.487 120.805 -0.318 RESID 70 (D): HA 4.266 4.266 4.454 -0.188 RESID 70 (D): CA 54.488 54.488 56.717 -2.229 RESID 70 (D): CB 37.462 37.462 41.082 -3.620 RESID 70 (D): H 8.020 8.020 7.610 0.410 RESID 71 (A): N 122.179 122.179 120.562 1.617 RESID 71 (A): HA 2.775 2.775 3.258 -0.483 RESID 71 (A): CA 51.745 51.745 54.537 -2.792 RESID 71 (A): CB 17.208 17.208 18.498 -1.290 RESID 71 (A): H 8.118 8.118 7.263 0.855 RESID 72 (M): N 118.380 118.380 115.353 3.027 RESID 72 (M): HA 3.655 3.655 4.200 -0.545 RESID 72 (M): CA 57.188 57.188 58.568 -1.379 RESID 72 (M): CB 30.409 30.409 32.715 -2.306 RESID 72 (M): H 8.279 8.279 7.473 0.806 RESID 73 (D): N 117.030 117.030 120.197 -3.167 RESID 73 (D): HA 4.327 4.327 4.519 -0.192 RESID 73 (D): CA 54.059 54.059 55.734 -1.675 RESID 73 (D): CB 38.093 38.093 40.866 -2.773 RESID 73 (D): H 7.749 7.749 7.803 -0.054 RESID 74 (A): N 117.995 117.995 119.081 -1.086 RESID 74 (A): HA 4.124 4.124 4.626 -0.502 RESID 74 (A): CA 51.334 51.334 52.732 -1.398 RESID 74 (A): CB 17.659 17.659 20.345 -2.686 RESID 74 (A): H 7.347 7.347 7.420 -0.073 RESID 75 (M): N 112.202 112.202 116.879 -4.677 RESID 75 (M): HA 4.742 4.742 4.565 0.177 RESID 75 (M): CA 50.546 50.546 55.707 -5.161 RESID 75 (M): H 8.057 8.057 7.662 0.395 RESID 76 (D): N 120.043 120.043 120.784 -0.741 RESID 76 (D): HA 4.386 4.386 4.419 -0.033 RESID 76 (D): CA 54.945 54.945 56.616 -1.671 RESID 76 (D): CB 38.604 38.604 41.202 -2.598 RESID 76 (D): H 7.825 7.825 7.650 0.175 RESID 77 (G): N 117.743 117.743 112.326 5.417 RESID 77 (G): CA 43.016 43.016 45.703 -2.687 RESID 77 (G): H 8.636 8.636 8.182 0.454 RESID 78 (A): N 123.755 123.755 122.768 0.987 RESID 78 (A): HA 4.319 4.319 4.466 -0.147 RESID 78 (A): CA 49.036 49.036 51.372 -2.336 RESID 78 (A): CB 17.448 17.448 18.484 -1.036 RESID 78 (A): H 7.909 7.909 7.740 0.169 RESID 79 (V): N 118.703 118.703 119.957 -1.254 RESID 79 (V): HA 4.613 4.613 3.957 0.656 RESID 79 (V): CB 29.572 29.572 32.953 -3.381 RESID 79 (V): H 8.083 8.083 7.525 0.558 RESID 80 (L): N 129.473 129.473 118.922 10.551 RESID 80 (L): HA 4.543 4.543 4.729 -0.186 RESID 80 (L): CA 51.942 51.942 55.551 -3.609 RESID 80 (L): CB 42.585 42.585 42.960 -0.375 RESID 80 (L): H 8.895 8.895 8.522 0.373 RESID 81 (D): N 129.660 129.660 119.846 9.814 RESID 81 (D): HA 4.229 4.229 4.737 -0.508 RESID 81 (D): CA 52.252 52.252 53.801 -1.549 RESID 81 (D): CB 37.272 37.272 41.896 -4.624 RESID 81 (D): H 9.428 9.428 8.218 1.210 RESID 82 (G): N 100.557 100.557 107.108 -6.551 RESID 82 (G): CA 42.881 42.881 44.838 -1.957 RESID 82 (G): H 7.978 7.978 8.023 -0.045 RESID 83 (R): N 120.104 120.104 118.525 1.579 RESID 83 (R): HA 4.550 4.550 4.622 -0.072 RESID 83 (R): CA 51.106 51.106 55.165 -4.059 RESID 83 (R): CB 30.645 30.645 32.262 -1.617 RESID 83 (R): H 7.493 7.493 7.470 0.023 RESID 84 (E): N 121.206 121.206 118.500 2.706 RESID 84 (E): HA 4.303 4.303 4.506 -0.203 RESID 84 (E): CA 53.429 53.429 56.653 -3.224 RESID 84 (E): CB 27.126 27.126 32.494 -5.368 RESID 84 (E): H 8.352 8.352 8.594 -0.242 RESID 85 (L): N 127.970 127.970 118.854 9.116 RESID 85 (L): HA 4.562 4.562 4.882 -0.320 RESID 85 (L): CA 52.523 52.523 53.472 -0.949 RESID 85 (L): CB 40.811 40.811 45.181 -4.370 RESID 85 (L): H 9.349 9.349 7.843 1.506 RESID 86 (R): N 121.001 121.001 122.048 -1.047 RESID 86 (R): HA 5.174 5.174 5.186 -0.012 RESID 86 (R): CA 51.595 51.595 54.836 -3.241 RESID 86 (R): CB 29.692 29.692 32.573 -2.881 RESID 86 (R): H 7.512 7.512 8.326 -0.814 RESID 87 (V): N 125.999 125.999 123.882 2.117 RESID 87 (V): HA 4.938 4.938 4.933 0.005 RESID 87 (V): CA 58.766 58.766 60.851 -2.085 RESID 87 (V): H 9.437 9.437 9.147 0.290 RESID 88 (Q): N 121.684 121.684 124.398 -2.714 RESID 88 (Q): HA 4.969 4.969 4.529 0.440 RESID 88 (Q): CA 50.899 50.899 54.116 -3.217 RESID 88 (Q): CB 31.157 31.157 32.768 -1.611 RESID 88 (Q): H 8.301 8.301 8.640 -0.339 RESID 89 (M): N 121.937 121.937 119.649 2.288 RESID 89 (M): HA 4.529 4.529 4.391 0.138 RESID 89 (M): CA 53.328 53.328 55.282 -1.954 RESID 89 (M): CB 28.750 28.750 32.727 -3.977 RESID 89 (M): H 8.714 8.714 8.666 0.048 RESID 90 (A): N 126.984 126.984 127.584 -0.600 RESID 90 (A): HA 4.417 4.417 4.241 0.176 RESID 90 (A): CA 49.803 49.803 52.643 -2.840 RESID 90 (A): CB 15.252 15.252 19.743 -4.491 RESID 90 (A): H 8.437 8.437 8.275 0.162 RESID 91 (R): H 9.886 9.886 8.678 1.208 RESID 93 (G): CA 41.736 41.736 43.853 -2.117 RESID 94 (R): N 120.921 120.921 121.449 -0.528 RESID 94 (R): H 8.245 8.245 8.485 -0.240 RESID 95 (P): HA 4.593 4.593 4.695 -0.102 RESID 95 (P): CA 58.989 58.989 61.923 -2.934 RESID 96 (P): HA 4.317 4.317 4.454 -0.137 RESID 96 (P): CA 60.395 60.395 63.740 -3.345 RESID 96 (P): CB 29.261 29.261 32.688 -3.426 RESID 97 (D): N 119.855 119.855 117.480 2.375 RESID 97 (D): HA 4.492 4.492 4.945 -0.453 RESID 97 (D): CA 51.415 51.415 53.559 -2.144 RESID 97 (D): CB 38.553 38.553 43.782 -5.229 RESID 97 (D): H 8.196 8.196 7.762 0.434 RESID 98 (S): N 116.150 116.150 114.131 2.019 RESID 98 (S): HA 4.286 4.286 4.737 -0.451 RESID 98 (S): CA 55.729 55.729 58.321 -2.592 RESID 98 (S): CB 61.088 61.088 64.533 -3.445 RESID 98 (S): H 8.070 8.070 8.891 -0.821 RESID 99 (H): N 119.771 119.771 119.475 0.296 RESID 99 (H): CB 27.067 27.067 28.218 -1.151 RESID 99 (H): H 8.322 8.322 8.789 -0.467 N HA C CA CB H RESID 3 (Y): 0.455 0.267 ----- ----- -2.144 -0.388 RESID 4 (G): 1.174 ----- ----- ----- ----- 0.210 RESID 5 (R): 4.878 0.468 ----- -4.909 ----- -0.079 RESID 6 (P): ----- -0.475 ----- -2.743 ----- ----- RESID 7 (P): ----- -0.302 ----- -3.426 ----- ----- RESID 8 (P): ----- -0.480 ----- -2.148 -4.573 ----- RESID 9 (D): 1.605 -0.316 ----- -2.527 -4.530 -0.104 RESID 10 (V): -0.228 0.307 ----- -4.818 -2.529 0.050 RESID 11 (E): 4.263 -0.181 ----- -1.219 -2.589 -0.207 RESID 12 (G): 0.048 ----- ----- -2.574 ----- 0.335 RESID 13 (M): 0.725 -0.431 ----- ----- -3.489 0.046 RESID 14 (T): 4.624 0.317 ----- -3.553 -1.650 0.479 RESID 15 (S): 8.170 0.957 ----- ----- 0.022 1.212 RESID 16 (L): 2.932 0.928 ----- -5.809 -2.163 2.024 RESID 17 (K): 5.475 -0.399 ----- -1.748 -4.194 0.313 RESID 18 (V): 9.618 0.070 ----- -2.809 -4.348 1.483 RESID 19 (D): 1.908 0.103 ----- -2.264 -2.851 0.454 RESID 20 (N): -3.181 0.060 ----- -2.733 -2.829 -0.195 RESID 21 (L): -1.874 0.187 ----- -5.342 -1.368 -0.240 RESID 22 (T): -2.785 -0.336 ----- -2.478 -3.289 0.308 RESID 23 (Y): 2.055 -0.064 ----- -3.168 -3.279 -0.342 RESID 24 (R): -0.424 -0.357 ----- -2.449 -2.635 -0.507 RESID 25 (T): 1.743 -0.722 ----- 1.483 -5.016 -0.479 RESID 26 (S): 10.242 -0.119 ----- -2.073 -3.418 0.118 RESID 27 (P): ----- -0.358 ----- -2.243 ----- ----- RESID 28 (D): -1.561 -0.070 ----- -2.711 -2.463 -0.476 RESID 29 (T): 0.821 -0.279 ----- -2.975 -3.253 0.274 RESID 30 (L): -1.268 -0.197 ----- -2.650 -1.108 -0.801 RESID 31 (R): -1.477 -0.579 ----- -0.249 ----- 0.845 RESID 32 (R): -2.663 -0.196 ----- -1.630 -1.732 -0.114 RESID 33 (V): -1.720 -0.191 ----- -1.824 -2.937 -0.171 RESID 34 (F): -0.821 -0.328 ----- 0.513 -4.603 0.558 RESID 35 (E): -1.450 0.917 ----- -4.131 -3.545 0.163 RESID 36 (K): 0.981 -0.246 ----- -2.727 -2.300 -1.477 RESID 37 (Y): -3.317 -0.040 ----- -3.882 -2.369 -0.154 RESID 38 (G): -0.325 ----- ----- -3.476 ----- -0.335 RESID 39 (R): -3.776 -0.296 ----- -0.811 -5.215 -1.110 RESID 40 (V): 12.201 0.074 ----- -1.722 -4.246 0.453 RESID 41 (G): 0.817 ----- ----- -3.167 ----- 0.323 RESID 42 (D): 0.381 -0.000 ----- -0.942 ----- -0.205 RESID 43 (V): 4.794 -0.059 ----- -2.014 -1.433 -0.432 RESID 44 (Y): -0.958 0.159 ----- -3.991 ----- 0.758 RESID 45 (I): 7.900 0.247 ----- -2.195 -1.847 0.119 RESID 46 (P): ----- -0.223 ----- -2.709 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.278 RESID 48 (D): 3.613 -0.070 ----- -2.409 0.527 0.484 RESID 49 (R): 1.805 -0.359 ----- -1.773 ----- -0.062 RESID 50 (Y): 5.475 -0.253 ----- -0.825 -2.635 1.157 RESID 51 (T): -3.358 -0.095 ----- -2.882 -2.692 1.988 RESID 52 (K): -5.570 0.094 ----- -3.223 ----- -0.415 RESID 53 (E): 1.719 0.246 ----- -5.117 -0.950 -0.122 RESID 54 (S): 1.720 ----- ----- ----- -2.790 0.821 RESID 55 (R): -3.177 -0.056 ----- -2.373 ----- -0.855 RESID 56 (G): -1.951 ----- ----- -2.602 ----- 0.483 RESID 57 (F): 0.367 0.782 ----- -2.652 -1.451 -0.194 RESID 58 (A): -3.977 0.334 ----- -4.633 3.129 0.640 RESID 59 (F): -10.797 0.957 ----- -4.358 -1.989 0.912 RESID 60 (V): -0.582 -0.589 ----- -0.166 -3.872 0.943 RESID 61 (R): 5.286 0.245 ----- -3.353 ----- 0.150 RESID 62 (F): 0.758 0.158 ----- -1.750 -3.128 0.925 RESID 63 (H): 0.813 -0.338 ----- -0.111 -3.562 -0.543 RESID 64 (D): -1.741 0.319 ----- -5.237 -1.145 0.455 RESID 65 (K): 1.523 -0.149 ----- -2.149 -2.334 -0.016 RESID 66 (R): 1.189 -0.036 ----- -2.732 -2.034 0.071 RESID 67 (D): 1.440 -0.412 ----- -2.495 -2.661 -1.562 RESID 68 (A): -2.794 -0.599 ----- -3.055 -3.258 -0.405 RESID 69 (E): 0.251 -0.303 ----- -1.474 -2.954 -0.076 RESID 70 (D): -0.318 -0.188 ----- -2.229 -3.620 0.410 RESID 71 (A): 1.617 -0.483 ----- -2.792 -1.290 0.855 RESID 72 (M): 3.027 -0.545 ----- -1.379 -2.306 0.806 RESID 73 (D): -3.167 -0.192 ----- -1.675 -2.773 -0.054 RESID 74 (A): -1.086 -0.502 ----- -1.398 -2.686 -0.073 RESID 75 (M): -4.677 0.177 ----- -5.161 ----- 0.395 RESID 76 (D): -0.741 -0.033 ----- -1.671 -2.598 0.175 RESID 77 (G): 5.417 ----- ----- -2.687 ----- 0.454 RESID 78 (A): 0.987 -0.147 ----- -2.336 -1.036 0.169 RESID 79 (V): -1.254 0.656 ----- ----- -3.381 0.558 RESID 80 (L): 10.551 -0.186 ----- -3.609 -0.375 0.373 RESID 81 (D): 9.814 -0.508 ----- -1.549 -4.624 1.210 RESID 82 (G): -6.551 ----- ----- -1.957 ----- -0.045 RESID 83 (R): 1.579 -0.072 ----- -4.059 -1.617 0.023 RESID 84 (E): 2.706 -0.203 ----- -3.224 -5.368 -0.242 RESID 85 (L): 9.116 -0.320 ----- -0.949 -4.370 1.506 RESID 86 (R): -1.047 -0.012 ----- -3.241 -2.881 -0.814 RESID 87 (V): 2.117 0.005 ----- -2.085 ----- 0.290 RESID 88 (Q): -2.714 0.440 ----- -3.217 -1.611 -0.339 RESID 89 (M): 2.288 0.138 ----- -1.954 -3.977 0.048 RESID 90 (A): -0.600 0.176 ----- -2.840 -4.491 0.162 RESID 91 (R): ----- ----- ----- ----- ----- 1.208 RESID 93 (G): ----- ----- ----- -2.117 ----- ----- RESID 94 (R): -0.528 ----- ----- ----- ----- -0.240 RESID 95 (P): ----- -0.102 ----- -2.934 ----- ----- RESID 96 (P): ----- -0.137 ----- -3.345 -3.426 ----- RESID 97 (D): 2.375 -0.453 ----- -2.144 -5.229 0.434 RESID 98 (S): 2.019 -0.451 ----- -2.592 -3.445 -0.821 RESID 99 (H): 0.296 ----- ----- ----- -1.151 -0.467 DATA CS_STAT_INFO N RMS: 4.045 ppm Count: 87 Average Difference: -0.970 +/- 3.949 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 100 Average Difference: 0.048 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.869 ppm Count: 87 Average Difference: 2.565 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 3.086 ppm Count: 71 Average Difference: 2.727 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 89 Average Difference: -0.154 +/- 0.652 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 116.621 -0.256 RESID 2 (S): HA 4.398 4.398 4.786 -0.388 RESID 2 (S): CA 55.706 55.706 57.599 -1.893 RESID 2 (S): CB 61.260 61.260 64.830 -3.570 RESID 2 (S): H 8.112 8.112 8.206 -0.094 RESID 3 (Y): N 121.885 121.885 118.757 3.128 RESID 3 (Y): HA 4.634 4.634 4.675 -0.041 RESID 3 (Y): CB 36.183 36.183 39.055 -2.872 RESID 3 (Y): H 8.155 8.155 8.421 -0.266 RESID 4 (G): N 109.771 109.771 108.080 1.691 RESID 4 (G): H 8.332 8.332 7.848 0.484 RESID 5 (R): N 121.087 121.087 119.740 1.347 RESID 5 (R): HA 4.541 4.541 4.057 0.484 RESID 5 (R): CA 51.195 51.195 55.987 -4.793 RESID 5 (R): H 8.224 8.224 7.955 0.269 RESID 6 (P): HA 4.239 4.239 4.618 -0.379 RESID 6 (P): CA 58.394 58.394 61.686 -3.292 RESID 7 (P): HA 4.384 4.384 4.613 -0.229 RESID 7 (P): CA 58.572 58.572 62.250 -3.678 RESID 8 (P): HA 4.273 4.273 4.639 -0.366 RESID 8 (P): CA 60.131 60.131 62.266 -2.135 RESID 8 (P): CB 29.097 29.097 33.236 -4.139 RESID 9 (D): N 119.118 119.118 117.782 1.336 RESID 9 (D): HA 4.512 4.512 4.784 -0.272 RESID 9 (D): CA 51.541 51.541 53.918 -2.377 RESID 9 (D): CB 37.499 37.499 40.483 -2.985 RESID 9 (D): H 8.425 8.425 8.520 -0.095 RESID 10 (V): N 118.278 118.278 116.819 1.459 RESID 10 (V): HA 4.206 4.206 3.813 0.393 RESID 10 (V): CA 59.163 59.163 64.170 -5.007 RESID 10 (V): CB 28.998 28.998 31.631 -2.633 RESID 10 (V): H 7.882 7.882 8.026 -0.144 RESID 11 (E): N 123.222 123.222 118.905 4.317 RESID 11 (E): HA 4.048 4.048 4.198 -0.150 RESID 11 (E): CA 55.847 55.847 56.757 -0.910 RESID 11 (E): CB 26.447 26.447 28.564 -2.117 RESID 11 (E): H 8.328 8.328 8.392 -0.064 RESID 12 (G): N 108.993 108.993 109.027 -0.034 RESID 12 (G): CA 42.699 42.699 45.266 -2.567 RESID 12 (G): H 8.361 8.361 7.873 0.488 RESID 13 (M): N 118.074 118.074 117.861 0.213 RESID 13 (M): HA 4.584 4.584 5.060 -0.476 RESID 13 (M): CB 31.447 31.447 34.891 -3.444 RESID 13 (M): H 7.493 7.493 7.496 -0.003 RESID 14 (T): N 118.968 118.968 116.535 2.433 RESID 14 (T): HA 4.534 4.534 4.173 0.361 RESID 14 (T): CA 60.656 60.656 65.100 -4.444 RESID 14 (T): CB 67.544 67.544 68.968 -1.424 RESID 14 (T): H 8.993 8.993 8.654 0.339 RESID 15 (S): N 123.365 123.365 113.493 9.872 RESID 15 (S): HA 5.017 5.017 4.122 0.895 RESID 15 (S): CB 61.787 61.787 61.862 -0.075 RESID 15 (S): H 9.097 9.097 7.954 1.143 RESID 16 (L): N 124.488 124.488 121.156 3.332 RESID 16 (L): HA 5.008 5.008 4.112 0.896 RESID 16 (L): CA 50.359 50.359 55.571 -5.212 RESID 16 (L): CB 41.102 41.102 42.046 -0.944 RESID 16 (L): H 9.495 9.495 7.380 2.115 RESID 17 (K): N 123.276 123.276 126.880 -3.604 RESID 17 (K): HA 4.881 4.881 5.225 -0.344 RESID 17 (K): CA 52.425 52.425 54.209 -1.784 RESID 17 (K): CB 32.331 32.331 35.373 -3.042 RESID 17 (K): H 9.239 9.239 8.104 1.135 RESID 18 (V): N 130.086 130.086 119.606 10.480 RESID 18 (V): HA 4.774 4.774 5.031 -0.257 RESID 18 (V): CA 58.226 58.226 59.067 -0.841 RESID 18 (V): CB 30.922 30.922 35.018 -4.096 RESID 18 (V): H 9.136 9.136 7.637 1.499 RESID 19 (D): N 125.621 125.621 123.063 2.558 RESID 19 (D): HA 5.178 5.178 5.054 0.124 RESID 19 (D): CA 50.614 50.614 53.594 -2.980 RESID 19 (D): CB 42.547 42.547 44.932 -2.385 RESID 19 (D): H 9.312 9.312 8.819 0.493 RESID 20 (N): N 112.496 112.496 115.366 -2.870 RESID 20 (N): HA 4.477 4.477 4.484 -0.007 RESID 20 (N): CA 51.016 51.016 53.779 -2.763 RESID 20 (N): CB 34.619 34.619 37.745 -3.126 RESID 20 (N): H 8.438 8.438 8.700 -0.262 RESID 21 (L): N 114.844 114.844 118.980 -4.136 RESID 21 (L): HA 4.363 4.363 4.155 0.208 RESID 21 (L): CA 51.007 51.007 55.891 -4.884 RESID 21 (L): CB 41.016 41.016 41.346 -0.330 RESID 21 (L): H 7.477 7.477 7.745 -0.268 RESID 22 (T): N 111.571 111.571 116.910 -5.339 RESID 22 (T): HA 4.361 4.361 4.449 -0.088 RESID 22 (T): CA 58.212 58.212 61.818 -3.606 RESID 22 (T): CB 68.233 68.233 70.003 -1.770 RESID 22 (T): H 8.341 8.341 7.866 0.475 RESID 23 (Y): N 122.008 122.008 120.045 1.963 RESID 23 (Y): HA 4.310 4.310 4.384 -0.074 RESID 23 (Y): CA 56.576 56.576 59.576 -3.000 RESID 23 (Y): CB 34.185 34.185 37.324 -3.139 RESID 23 (Y): H 8.587 8.587 8.888 -0.301 RESID 24 (R): N 114.767 114.767 116.434 -1.667 RESID 24 (R): HA 4.263 4.263 4.655 -0.392 RESID 24 (R): CA 53.096 53.096 55.514 -2.418 RESID 24 (R): CB 27.404 27.404 30.366 -2.962 RESID 24 (R): H 7.262 7.262 7.810 -0.548 RESID 25 (T): N 119.267 119.267 116.986 2.281 RESID 25 (T): HA 4.015 4.015 4.604 -0.589 RESID 25 (T): CA 62.247 62.247 61.026 1.221 RESID 25 (T): CB 65.785 65.785 70.687 -4.902 RESID 25 (T): H 7.348 7.348 7.626 -0.278 RESID 26 (S): N 124.341 124.341 115.353 8.988 RESID 26 (S): HA 4.861 4.861 4.969 -0.108 RESID 26 (S): CA 52.864 52.864 55.262 -2.398 RESID 26 (S): CB 61.783 61.783 64.706 -2.923 RESID 26 (S): H 8.319 8.319 8.043 0.276 RESID 27 (P): HA 4.010 4.010 4.354 -0.344 RESID 27 (P): CA 63.083 63.083 65.033 -1.950 RESID 28 (D): N 115.615 115.615 117.595 -1.980 RESID 28 (D): HA 4.376 4.376 4.482 -0.106 RESID 28 (D): CA 54.681 54.681 57.234 -2.554 RESID 28 (D): CB 38.252 38.252 40.785 -2.533 RESID 28 (D): H 8.020 8.020 8.501 -0.481 RESID 29 (T): N 118.079 118.079 117.374 0.705 RESID 29 (T): HA 3.902 3.902 4.232 -0.330 RESID 29 (T): CA 63.729 63.729 66.647 -2.918 RESID 29 (T): CB 65.634 65.634 68.936 -3.301 RESID 29 (T): H 7.766 7.766 7.441 0.325 RESID 30 (L): N 118.985 118.985 120.585 -1.600 RESID 30 (L): HA 4.053 4.053 4.256 -0.203 RESID 30 (L): CA 54.978 54.978 57.605 -2.627 RESID 30 (L): CB 39.831 39.831 41.046 -1.215 RESID 30 (L): H 7.495 7.495 8.554 -1.059 RESID 31 (R): N 119.245 119.245 120.155 -0.910 RESID 31 (R): HA 3.644 3.644 4.246 -0.602 RESID 31 (R): CA 58.356 58.356 58.420 -0.064 RESID 31 (R): H 8.583 8.583 7.681 0.902 RESID 32 (R): N 115.695 115.695 119.359 -3.664 RESID 32 (R): HA 4.072 4.072 4.124 -0.052 RESID 32 (R): CA 56.674 56.674 59.059 -2.385 RESID 32 (R): CB 27.558 27.558 29.617 -2.059 RESID 32 (R): H 7.707 7.707 7.705 0.001 RESID 33 (V): N 115.500 115.500 119.067 -3.567 RESID 33 (V): HA 3.892 3.892 3.837 0.055 RESID 33 (V): CA 62.656 62.656 66.157 -3.501 RESID 33 (V): CB 29.556 29.556 32.063 -2.507 RESID 33 (V): H 7.739 7.739 8.296 -0.557 RESID 34 (F): N 116.290 116.290 115.546 0.744 RESID 34 (F): HA 4.498 4.498 4.925 -0.427 RESID 34 (F): CA 60.028 60.028 59.543 0.485 RESID 34 (F): CB 36.192 36.192 40.693 -4.501 RESID 34 (F): H 8.253 8.253 7.593 0.660 RESID 35 (E): N 119.333 119.333 121.583 -2.250 RESID 35 (E): HA 5.035 5.035 4.084 0.951 RESID 35 (E): CA 54.982 54.982 59.288 -4.306 RESID 35 (E): CB 26.174 26.174 29.465 -3.291 RESID 35 (E): H 8.583 8.583 8.829 -0.246 RESID 36 (K): N 118.341 118.341 118.422 -0.081 RESID 36 (K): HA 3.892 3.892 4.104 -0.212 RESID 36 (K): CA 55.459 55.459 58.326 -2.867 RESID 36 (K): CB 29.224 29.224 31.686 -2.462 RESID 36 (K): H 6.871 6.871 7.910 -1.039 RESID 37 (Y): N 115.014 115.014 118.197 -3.183 RESID 37 (Y): HA 4.307 4.307 4.370 -0.063 RESID 37 (Y): CA 56.234 56.234 59.854 -3.620 RESID 37 (Y): CB 36.635 36.635 39.093 -2.458 RESID 37 (Y): H 7.611 7.611 7.607 0.004 RESID 38 (G): N 104.741 104.741 104.833 -0.092 RESID 38 (G): CA 41.629 41.629 45.151 -3.522 RESID 38 (G): H 7.356 7.356 7.960 -0.604 RESID 39 (R): N 115.783 115.783 119.605 -3.822 RESID 39 (R): HA 4.368 4.368 4.635 -0.267 RESID 39 (R): CA 54.703 54.703 55.349 -0.646 RESID 39 (R): CB 27.852 27.852 32.795 -4.943 RESID 39 (R): H 7.990 7.990 7.762 0.228 RESID 40 (V): N 130.246 130.246 118.214 12.032 RESID 40 (V): HA 3.699 3.699 3.550 0.149 RESID 40 (V): CA 59.483 59.483 61.117 -1.634 RESID 40 (V): CB 30.299 30.299 34.662 -4.363 RESID 40 (V): H 8.846 8.846 8.271 0.575 RESID 41 (G): N 114.952 114.952 114.116 0.836 RESID 41 (G): CA 42.905 42.905 45.474 -2.569 RESID 41 (G): H 8.943 8.943 8.503 0.440 RESID 42 (D): N 115.344 115.344 117.848 -2.504 RESID 42 (D): HA 4.712 4.712 4.986 -0.274 RESID 42 (D): CA 52.514 52.514 53.871 -1.357 RESID 42 (D): H 7.224 7.224 7.582 -0.358 RESID 43 (V): N 122.703 122.703 120.873 1.830 RESID 43 (V): HA 4.723 4.723 4.433 0.290 RESID 43 (V): CA 59.347 59.347 60.657 -1.310 RESID 43 (V): CB 32.582 32.582 33.681 -1.099 RESID 43 (V): H 7.551 7.551 8.667 -1.116 RESID 44 (Y): N 125.956 125.956 129.550 -3.594 RESID 44 (Y): HA 4.971 4.971 4.735 0.236 RESID 44 (Y): CA 53.306 53.306 57.416 -4.110 RESID 44 (Y): H 9.023 9.023 8.164 0.859 RESID 45 (I): N 129.856 129.856 121.589 8.267 RESID 45 (I): HA 4.256 4.256 4.177 0.079 RESID 45 (I): CA 55.398 55.398 57.856 -2.458 RESID 45 (I): CB 36.314 36.314 38.988 -2.674 RESID 45 (I): H 8.231 8.231 7.654 0.577 RESID 46 (P): HA 3.904 3.904 4.070 -0.166 RESID 46 (P): CA 59.641 59.641 62.876 -3.235 RESID 47 (R): H 8.593 8.593 8.320 0.273 RESID 48 (D): N 125.712 125.712 121.566 4.146 RESID 48 (D): HA 4.382 4.382 4.411 -0.029 RESID 48 (D): CA 52.459 52.459 54.445 -1.986 RESID 48 (D): CB 41.308 41.308 41.219 0.089 RESID 48 (D): H 8.948 8.948 8.424 0.524 RESID 49 (R): N 125.207 125.207 123.614 1.593 RESID 49 (R): HA 3.696 3.696 4.080 -0.384 RESID 49 (R): CA 55.614 55.614 57.630 -2.016 RESID 49 (R): H 8.688 8.688 8.658 0.030 RESID 50 (Y): N 117.911 117.911 112.532 5.379 RESID 50 (Y): HA 4.594 4.594 4.895 -0.301 RESID 50 (Y): CA 56.766 56.766 57.298 -0.532 RESID 50 (Y): CB 36.187 36.187 38.893 -2.706 RESID 50 (Y): H 8.449 8.449 7.095 1.354 RESID 51 (T): N 110.450 110.450 111.757 -1.307 RESID 51 (T): HA 4.230 4.230 4.429 -0.199 RESID 51 (T): CA 59.620 59.620 61.523 -1.903 RESID 51 (T): CB 67.745 67.745 70.627 -2.882 RESID 51 (T): H 9.141 9.141 7.143 1.998 RESID 52 (K): N 113.570 113.570 117.942 -4.372 RESID 52 (K): HA 3.955 3.955 3.832 0.123 RESID 52 (K): CA 54.428 54.428 57.513 -3.085 RESID 52 (K): H 7.821 7.821 8.176 -0.355 RESID 53 (E): N 118.364 118.364 118.972 -0.608 RESID 53 (E): HA 4.380 4.380 4.109 0.271 RESID 53 (E): CA 52.641 52.641 56.386 -3.745 RESID 53 (E): CB 28.841 28.841 30.424 -1.583 RESID 53 (E): H 7.714 7.714 7.656 0.058 RESID 54 (S): N 115.692 115.692 113.640 2.052 RESID 54 (S): CB 61.369 61.369 64.229 -2.860 RESID 54 (S): H 8.705 8.705 8.199 0.506 RESID 55 (R): N 122.170 122.170 122.023 0.147 RESID 55 (R): HA 4.317 4.317 4.600 -0.283 RESID 55 (R): CA 53.794 53.794 55.322 -1.528 RESID 55 (R): H 7.934 7.934 8.562 -0.628 RESID 56 (G): N 106.948 106.948 108.536 -1.588 RESID 56 (G): CA 43.275 43.275 45.305 -2.030 RESID 56 (G): H 8.557 8.557 7.873 0.684 RESID 57 (F): N 113.487 113.487 113.513 -0.026 RESID 57 (F): HA 5.592 5.592 4.919 0.673 RESID 57 (F): CA 51.911 51.911 55.623 -3.712 RESID 57 (F): CB 39.778 39.778 41.083 -1.305 RESID 57 (F): H 6.936 6.936 7.080 -0.144 RESID 58 (A): N 117.841 117.841 122.796 -4.955 RESID 58 (A): HA 4.748 4.748 4.537 0.211 RESID 58 (A): CA 46.535 46.535 51.162 -4.627 RESID 58 (A): CB 23.598 23.598 20.818 2.780 RESID 58 (A): H 8.848 8.848 8.338 0.510 RESID 59 (F): N 115.981 115.981 127.620 -11.639 RESID 59 (F): HA 5.673 5.673 4.860 0.813 RESID 59 (F): CA 53.862 53.862 58.168 -4.306 RESID 59 (F): CB 37.898 37.898 39.708 -1.810 RESID 59 (F): H 8.824 8.824 8.278 0.546 RESID 60 (V): N 123.120 123.120 128.266 -5.146 RESID 60 (V): HA 4.304 4.304 4.256 0.048 RESID 60 (V): CA 58.931 58.931 61.456 -2.525 RESID 60 (V): CB 31.429 31.429 33.733 -2.304 RESID 60 (V): H 8.581 8.581 7.813 0.768 RESID 61 (R): N 123.954 123.954 121.222 2.732 RESID 61 (R): HA 5.552 5.552 5.336 0.216 RESID 61 (R): CA 50.515 50.515 53.854 -3.339 RESID 61 (R): H 8.727 8.727 8.926 -0.199 RESID 62 (F): N 121.921 121.921 121.799 0.122 RESID 62 (F): HA 4.903 4.903 4.744 0.159 RESID 62 (F): CA 54.566 54.566 56.217 -1.651 RESID 62 (F): CB 39.886 39.886 43.215 -3.329 RESID 62 (F): H 9.127 9.127 8.326 0.801 RESID 63 (H): N 120.064 120.064 118.414 1.650 RESID 63 (H): HA 4.338 4.338 4.624 -0.286 RESID 63 (H): CA 57.261 57.261 57.083 0.178 RESID 63 (H): CB 27.288 27.288 30.716 -3.428 RESID 63 (H): H 7.982 7.982 8.539 -0.557 RESID 64 (D): N 119.665 119.665 119.950 -0.285 RESID 64 (D): HA 5.059 5.059 4.974 0.085 RESID 64 (D): CA 50.195 50.195 53.863 -3.668 RESID 64 (D): CB 41.098 41.098 43.269 -2.171 RESID 64 (D): H 9.096 9.096 8.099 0.997 RESID 65 (K): N 127.804 127.804 126.313 1.491 RESID 65 (K): HA 3.845 3.845 3.942 -0.097 RESID 65 (K): CA 57.396 57.396 59.420 -2.024 RESID 65 (K): CB 30.246 30.246 32.419 -2.173 RESID 65 (K): H 8.784 8.784 8.860 -0.076 RESID 66 (R): N 118.451 118.451 116.396 2.055 RESID 66 (R): HA 4.070 4.070 4.095 -0.025 RESID 66 (R): CA 56.139 56.139 58.907 -2.768 RESID 66 (R): CB 26.766 26.766 29.218 -2.453 RESID 66 (R): H 8.600 8.600 8.879 -0.279 RESID 67 (D): N 119.627 119.627 116.859 2.768 RESID 67 (D): HA 4.194 4.194 4.785 -0.591 RESID 67 (D): CA 54.233 54.233 55.639 -1.407 RESID 67 (D): CB 37.996 37.996 40.647 -2.651 RESID 67 (D): H 7.089 7.089 7.786 -0.697 RESID 68 (A): N 119.421 119.421 124.034 -4.613 RESID 68 (A): HA 2.964 2.964 3.607 -0.643 RESID 68 (A): CA 51.703 51.703 55.042 -3.339 RESID 68 (A): CB 15.668 15.668 18.917 -3.249 RESID 68 (A): H 6.832 6.832 7.645 -0.813 RESID 69 (E): N 117.506 117.506 117.383 0.123 RESID 69 (E): HA 3.658 3.658 3.956 -0.298 RESID 69 (E): CA 57.162 57.162 58.839 -1.677 RESID 69 (E): CB 26.425 26.425 29.442 -3.017 RESID 69 (E): H 8.011 8.011 8.639 -0.628 RESID 70 (D): N 120.487 120.487 120.788 -0.301 RESID 70 (D): HA 4.266 4.266 4.390 -0.124 RESID 70 (D): CA 54.488 54.488 56.975 -2.487 RESID 70 (D): CB 37.462 37.462 40.967 -3.505 RESID 70 (D): H 8.020 8.020 7.683 0.337 RESID 71 (A): N 122.179 122.179 120.394 1.785 RESID 71 (A): HA 2.775 2.775 3.025 -0.250 RESID 71 (A): CA 51.745 51.745 54.458 -2.713 RESID 71 (A): CB 17.208 17.208 18.516 -1.308 RESID 71 (A): H 8.118 8.118 7.280 0.838 RESID 72 (M): N 118.380 118.380 115.478 2.902 RESID 72 (M): HA 3.655 3.655 4.179 -0.524 RESID 72 (M): CA 57.188 57.188 58.495 -1.307 RESID 72 (M): CB 30.409 30.409 32.740 -2.331 RESID 72 (M): H 8.279 8.279 7.419 0.860 RESID 73 (D): N 117.030 117.030 119.987 -2.957 RESID 73 (D): HA 4.327 4.327 4.525 -0.198 RESID 73 (D): CA 54.059 54.059 55.718 -1.659 RESID 73 (D): CB 38.093 38.093 40.920 -2.827 RESID 73 (D): H 7.749 7.749 7.988 -0.239 RESID 74 (A): N 117.995 117.995 119.714 -1.719 RESID 74 (A): HA 4.124 4.124 4.574 -0.450 RESID 74 (A): CA 51.334 51.334 52.636 -1.302 RESID 74 (A): CB 17.659 17.659 20.530 -2.871 RESID 74 (A): H 7.347 7.347 7.258 0.089 RESID 75 (M): N 112.202 112.202 115.876 -3.674 RESID 75 (M): HA 4.742 4.742 4.540 0.202 RESID 75 (M): CA 50.546 50.546 55.405 -4.859 RESID 75 (M): H 8.057 8.057 7.538 0.519 RESID 76 (D): N 120.043 120.043 120.783 -0.740 RESID 76 (D): HA 4.386 4.386 4.424 -0.038 RESID 76 (D): CA 54.945 54.945 56.385 -1.440 RESID 76 (D): CB 38.604 38.604 41.023 -2.419 RESID 76 (D): H 7.825 7.825 7.608 0.217 RESID 77 (G): N 117.743 117.743 113.000 4.743 RESID 77 (G): CA 43.016 43.016 45.654 -2.638 RESID 77 (G): H 8.636 8.636 8.074 0.562 RESID 78 (A): N 123.755 123.755 122.784 0.971 RESID 78 (A): HA 4.319 4.319 4.383 -0.064 RESID 78 (A): CA 49.036 49.036 51.805 -2.769 RESID 78 (A): CB 17.448 17.448 19.127 -1.679 RESID 78 (A): H 7.909 7.909 7.609 0.300 RESID 79 (V): N 118.703 118.703 115.732 2.971 RESID 79 (V): HA 4.613 4.613 3.942 0.671 RESID 79 (V): CB 29.572 29.572 32.460 -2.888 RESID 79 (V): H 8.083 8.083 7.465 0.618 RESID 80 (L): N 129.473 129.473 115.690 13.783 RESID 80 (L): HA 4.543 4.543 4.684 -0.141 RESID 80 (L): CA 51.942 51.942 55.141 -3.199 RESID 80 (L): CB 42.585 42.585 42.330 0.255 RESID 80 (L): H 8.895 8.895 8.521 0.374 RESID 81 (D): N 129.660 129.660 119.984 9.676 RESID 81 (D): HA 4.229 4.229 4.753 -0.524 RESID 81 (D): CA 52.252 52.252 53.972 -1.720 RESID 81 (D): CB 37.272 37.272 41.934 -4.662 RESID 81 (D): H 9.428 9.428 8.034 1.394 RESID 82 (G): N 100.557 100.557 108.659 -8.102 RESID 82 (G): CA 42.881 42.881 45.303 -2.422 RESID 82 (G): H 7.978 7.978 8.031 -0.053 RESID 83 (R): N 120.104 120.104 120.511 -0.407 RESID 83 (R): HA 4.550 4.550 4.543 0.007 RESID 83 (R): CA 51.106 51.106 55.701 -4.595 RESID 83 (R): CB 30.645 30.645 31.845 -1.200 RESID 83 (R): H 7.493 7.493 7.667 -0.174 RESID 84 (E): N 121.206 121.206 120.256 0.950 RESID 84 (E): HA 4.303 4.303 4.545 -0.242 RESID 84 (E): CA 53.429 53.429 56.606 -3.177 RESID 84 (E): CB 27.126 27.126 31.975 -4.849 RESID 84 (E): H 8.352 8.352 8.631 -0.279 RESID 85 (L): N 127.970 127.970 118.960 9.010 RESID 85 (L): HA 4.562 4.562 4.924 -0.362 RESID 85 (L): CA 52.523 52.523 53.352 -0.829 RESID 85 (L): CB 40.811 40.811 45.153 -4.342 RESID 85 (L): H 9.349 9.349 7.799 1.550 RESID 86 (R): N 121.001 121.001 121.191 -0.190 RESID 86 (R): HA 5.174 5.174 4.960 0.214 RESID 86 (R): CA 51.595 51.595 55.010 -3.415 RESID 86 (R): CB 29.692 29.692 32.915 -3.223 RESID 86 (R): H 7.512 7.512 8.411 -0.899 RESID 87 (V): N 125.999 125.999 123.639 2.360 RESID 87 (V): HA 4.938 4.938 4.951 -0.013 RESID 87 (V): CA 58.766 58.766 59.885 -1.119 RESID 87 (V): H 9.437 9.437 7.966 1.471 RESID 88 (Q): N 121.684 121.684 123.988 -2.304 RESID 88 (Q): HA 4.969 4.969 4.589 0.380 RESID 88 (Q): CA 50.899 50.899 53.909 -3.010 RESID 88 (Q): CB 31.157 31.157 31.654 -0.497 RESID 88 (Q): H 8.301 8.301 8.584 -0.283 RESID 89 (M): N 121.937 121.937 119.286 2.651 RESID 89 (M): HA 4.529 4.529 4.316 0.213 RESID 89 (M): CA 53.328 53.328 55.406 -2.078 RESID 89 (M): CB 28.750 28.750 32.088 -3.338 RESID 89 (M): H 8.714 8.714 8.760 -0.046 RESID 90 (A): N 126.984 126.984 127.743 -0.759 RESID 90 (A): HA 4.417 4.417 4.302 0.115 RESID 90 (A): CA 49.803 49.803 52.653 -2.850 RESID 90 (A): CB 15.252 15.252 19.654 -4.402 RESID 90 (A): H 8.437 8.437 8.097 0.340 RESID 91 (R): H 9.886 9.886 8.873 1.013 RESID 93 (G): CA 41.736 41.736 43.658 -1.922 RESID 94 (R): N 120.921 120.921 121.087 -0.166 RESID 94 (R): H 8.245 8.245 8.361 -0.116 RESID 95 (P): HA 4.593 4.593 4.701 -0.108 RESID 95 (P): CA 58.989 58.989 61.923 -2.934 RESID 96 (P): HA 4.317 4.317 4.427 -0.110 RESID 96 (P): CA 60.395 60.395 64.144 -3.749 RESID 96 (P): CB 29.261 29.261 32.433 -3.172 RESID 97 (D): N 119.855 119.855 117.040 2.815 RESID 97 (D): HA 4.492 4.492 4.761 -0.269 RESID 97 (D): CA 51.415 51.415 52.576 -1.161 RESID 97 (D): CB 38.553 38.553 43.139 -4.586 RESID 97 (D): H 8.196 8.196 7.369 0.827 RESID 98 (S): N 116.150 116.150 115.584 0.566 RESID 98 (S): HA 4.286 4.286 4.330 -0.044 RESID 98 (S): CA 55.729 55.729 59.793 -4.064 RESID 98 (S): CB 61.088 61.088 63.743 -2.655 RESID 98 (S): H 8.070 8.070 8.486 -0.416 RESID 99 (H): N 119.771 119.771 117.591 2.180 RESID 99 (H): CB 27.067 27.067 31.186 -4.119 RESID 99 (H): H 8.322 8.322 7.786 0.536 N HA C CA CB H RESID 3 (Y): 3.128 -0.041 ----- ----- -2.872 -0.266 RESID 4 (G): 1.691 ----- ----- ----- ----- 0.484 RESID 5 (R): 1.347 0.484 ----- -4.793 ----- 0.269 RESID 6 (P): ----- -0.379 ----- -3.292 ----- ----- RESID 7 (P): ----- -0.229 ----- -3.678 ----- ----- RESID 8 (P): ----- -0.366 ----- -2.135 -4.139 ----- RESID 9 (D): 1.336 -0.272 ----- -2.377 -2.985 -0.095 RESID 10 (V): 1.459 0.393 ----- -5.007 -2.633 -0.144 RESID 11 (E): 4.317 -0.150 ----- -0.910 -2.117 -0.064 RESID 12 (G): -0.034 ----- ----- -2.567 ----- 0.488 RESID 13 (M): 0.213 -0.476 ----- ----- -3.444 -0.003 RESID 14 (T): 2.433 0.361 ----- -4.444 -1.424 0.339 RESID 15 (S): 9.872 0.895 ----- ----- -0.075 1.143 RESID 16 (L): 3.332 0.896 ----- -5.212 -0.944 2.115 RESID 17 (K): -3.604 -0.344 ----- -1.784 -3.042 1.135 RESID 18 (V): 10.480 -0.257 ----- -0.841 -4.096 1.499 RESID 19 (D): 2.558 0.124 ----- -2.980 -2.385 0.493 RESID 20 (N): -2.870 -0.007 ----- -2.763 -3.126 -0.262 RESID 21 (L): -4.136 0.208 ----- -4.884 -0.330 -0.268 RESID 22 (T): -5.339 -0.088 ----- -3.606 -1.770 0.475 RESID 23 (Y): 1.963 -0.074 ----- -3.000 -3.139 -0.301 RESID 24 (R): -1.667 -0.392 ----- -2.418 -2.962 -0.548 RESID 25 (T): 2.281 -0.589 ----- 1.221 -4.902 -0.278 RESID 26 (S): 8.988 -0.108 ----- -2.398 -2.923 0.276 RESID 27 (P): ----- -0.344 ----- -1.950 ----- ----- RESID 28 (D): -1.980 -0.106 ----- -2.554 -2.533 -0.481 RESID 29 (T): 0.705 -0.330 ----- -2.918 -3.301 0.325 RESID 30 (L): -1.600 -0.203 ----- -2.627 -1.215 -1.059 RESID 31 (R): -0.910 -0.602 ----- -0.064 ----- 0.902 RESID 32 (R): -3.664 -0.052 ----- -2.385 -2.059 0.001 RESID 33 (V): -3.567 0.055 ----- -3.501 -2.507 -0.557 RESID 34 (F): 0.744 -0.427 ----- 0.485 -4.501 0.660 RESID 35 (E): -2.250 0.951 ----- -4.306 -3.291 -0.246 RESID 36 (K): -0.081 -0.212 ----- -2.867 -2.462 -1.039 RESID 37 (Y): -3.183 -0.063 ----- -3.620 -2.458 0.004 RESID 38 (G): -0.092 ----- ----- -3.522 ----- -0.604 RESID 39 (R): -3.822 -0.267 ----- -0.646 -4.943 0.228 RESID 40 (V): 12.032 0.149 ----- -1.634 -4.363 0.575 RESID 41 (G): 0.836 ----- ----- -2.569 ----- 0.440 RESID 42 (D): -2.504 -0.274 ----- -1.357 ----- -0.358 RESID 43 (V): 1.830 0.290 ----- -1.310 -1.099 -1.116 RESID 44 (Y): -3.594 0.236 ----- -4.110 ----- 0.859 RESID 45 (I): 8.267 0.079 ----- -2.458 -2.674 0.577 RESID 46 (P): ----- -0.166 ----- -3.235 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.273 RESID 48 (D): 4.146 -0.029 ----- -1.986 0.089 0.524 RESID 49 (R): 1.593 -0.384 ----- -2.016 ----- 0.030 RESID 50 (Y): 5.379 -0.301 ----- -0.532 -2.706 1.354 RESID 51 (T): -1.307 -0.199 ----- -1.903 -2.882 1.998 RESID 52 (K): -4.372 0.123 ----- -3.085 ----- -0.355 RESID 53 (E): -0.608 0.271 ----- -3.745 -1.583 0.058 RESID 54 (S): 2.052 ----- ----- ----- -2.860 0.506 RESID 55 (R): 0.147 -0.283 ----- -1.528 ----- -0.628 RESID 56 (G): -1.588 ----- ----- -2.030 ----- 0.684 RESID 57 (F): -0.026 0.673 ----- -3.712 -1.305 -0.144 RESID 58 (A): -4.955 0.211 ----- -4.627 2.780 0.510 RESID 59 (F): -11.639 0.813 ----- -4.306 -1.810 0.546 RESID 60 (V): -5.146 0.048 ----- -2.525 -2.304 0.768 RESID 61 (R): 2.732 0.216 ----- -3.339 ----- -0.199 RESID 62 (F): 0.122 0.159 ----- -1.651 -3.329 0.801 RESID 63 (H): 1.650 -0.286 ----- 0.178 -3.428 -0.557 RESID 64 (D): -0.285 0.085 ----- -3.668 -2.171 0.997 RESID 65 (K): 1.491 -0.097 ----- -2.024 -2.173 -0.076 RESID 66 (R): 2.055 -0.025 ----- -2.768 -2.453 -0.279 RESID 67 (D): 2.768 -0.591 ----- -1.407 -2.651 -0.697 RESID 68 (A): -4.613 -0.643 ----- -3.339 -3.249 -0.813 RESID 69 (E): 0.123 -0.298 ----- -1.677 -3.017 -0.628 RESID 70 (D): -0.301 -0.124 ----- -2.487 -3.505 0.337 RESID 71 (A): 1.785 -0.250 ----- -2.713 -1.308 0.838 RESID 72 (M): 2.902 -0.524 ----- -1.307 -2.331 0.860 RESID 73 (D): -2.957 -0.198 ----- -1.659 -2.827 -0.239 RESID 74 (A): -1.719 -0.450 ----- -1.302 -2.871 0.089 RESID 75 (M): -3.674 0.202 ----- -4.859 ----- 0.519 RESID 76 (D): -0.740 -0.038 ----- -1.440 -2.419 0.217 RESID 77 (G): 4.743 ----- ----- -2.638 ----- 0.562 RESID 78 (A): 0.971 -0.064 ----- -2.769 -1.679 0.300 RESID 79 (V): 2.971 0.671 ----- ----- -2.888 0.618 RESID 80 (L): 13.783 -0.141 ----- -3.199 0.255 0.374 RESID 81 (D): 9.676 -0.524 ----- -1.720 -4.662 1.394 RESID 82 (G): -8.102 ----- ----- -2.422 ----- -0.053 RESID 83 (R): -0.407 0.007 ----- -4.595 -1.200 -0.174 RESID 84 (E): 0.950 -0.242 ----- -3.177 -4.849 -0.279 RESID 85 (L): 9.010 -0.362 ----- -0.829 -4.342 1.550 RESID 86 (R): -0.190 0.214 ----- -3.415 -3.223 -0.899 RESID 87 (V): 2.360 -0.013 ----- -1.119 ----- 1.471 RESID 88 (Q): -2.304 0.380 ----- -3.010 -0.497 -0.283 RESID 89 (M): 2.651 0.213 ----- -2.078 -3.338 -0.046 RESID 90 (A): -0.759 0.115 ----- -2.850 -4.402 0.340 RESID 91 (R): ----- ----- ----- ----- ----- 1.013 RESID 93 (G): ----- ----- ----- -1.922 ----- ----- RESID 94 (R): -0.166 ----- ----- ----- ----- -0.116 RESID 95 (P): ----- -0.108 ----- -2.934 ----- ----- RESID 96 (P): ----- -0.110 ----- -3.749 -3.172 ----- RESID 97 (D): 2.815 -0.269 ----- -1.161 -4.586 0.827 RESID 98 (S): 0.566 -0.044 ----- -4.064 -2.655 -0.416 RESID 99 (H): 2.180 ----- ----- ----- -4.119 0.536 DATA CS_STAT_INFO N RMS: 4.248 ppm Count: 87 Average Difference: -0.695 +/- 4.215 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 100 Average Difference: 0.037 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.855 ppm Count: 87 Average Difference: 2.552 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 2.949 ppm Count: 71 Average Difference: 2.619 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 89 Average Difference: -0.219 +/- 0.669 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 113.824 2.541 RESID 2 (S): HA 4.398 4.398 4.720 -0.322 RESID 2 (S): CA 55.706 55.706 57.489 -1.783 RESID 2 (S): CB 61.260 61.260 64.625 -3.365 RESID 2 (S): H 8.112 8.112 8.322 -0.210 RESID 3 (Y): N 121.885 121.885 119.743 2.142 RESID 3 (Y): HA 4.634 4.634 4.399 0.235 RESID 3 (Y): CB 36.183 36.183 38.691 -2.508 RESID 3 (Y): H 8.155 8.155 8.697 -0.542 RESID 4 (G): N 109.771 109.771 106.284 3.487 RESID 4 (G): H 8.332 8.332 8.362 -0.030 RESID 5 (R): N 121.087 121.087 116.757 4.330 RESID 5 (R): HA 4.541 4.541 3.957 0.584 RESID 5 (R): CA 51.195 51.195 56.280 -5.085 RESID 5 (R): H 8.224 8.224 8.384 -0.160 RESID 6 (P): HA 4.239 4.239 4.760 -0.521 RESID 6 (P): CA 58.394 58.394 61.403 -3.009 RESID 7 (P): HA 4.384 4.384 4.710 -0.326 RESID 7 (P): CA 58.572 58.572 61.872 -3.300 RESID 8 (P): HA 4.273 4.273 4.598 -0.325 RESID 8 (P): CA 60.131 60.131 62.604 -2.473 RESID 8 (P): CB 29.097 29.097 33.839 -4.742 RESID 9 (D): N 119.118 119.118 117.885 1.233 RESID 9 (D): HA 4.512 4.512 4.804 -0.292 RESID 9 (D): CA 51.541 51.541 53.859 -2.318 RESID 9 (D): CB 37.499 37.499 41.776 -4.277 RESID 9 (D): H 8.425 8.425 8.632 -0.207 RESID 10 (V): N 118.278 118.278 121.891 -3.613 RESID 10 (V): HA 4.206 4.206 3.841 0.365 RESID 10 (V): CA 59.163 59.163 64.533 -5.370 RESID 10 (V): CB 28.998 28.998 32.050 -3.052 RESID 10 (V): H 7.882 7.882 8.043 -0.162 RESID 11 (E): N 123.222 123.222 119.676 3.546 RESID 11 (E): HA 4.048 4.048 4.204 -0.156 RESID 11 (E): CA 55.847 55.847 57.549 -1.702 RESID 11 (E): CB 26.447 26.447 29.255 -2.808 RESID 11 (E): H 8.328 8.328 8.710 -0.382 RESID 12 (G): N 108.993 108.993 106.928 2.065 RESID 12 (G): CA 42.699 42.699 45.032 -2.333 RESID 12 (G): H 8.361 8.361 7.609 0.752 RESID 13 (M): N 118.074 118.074 118.423 -0.349 RESID 13 (M): HA 4.584 4.584 4.862 -0.278 RESID 13 (M): CB 31.447 31.447 35.835 -4.388 RESID 13 (M): H 7.493 7.493 7.592 -0.099 RESID 14 (T): N 118.968 118.968 114.908 4.060 RESID 14 (T): HA 4.534 4.534 4.268 0.266 RESID 14 (T): CA 60.656 60.656 64.418 -3.763 RESID 14 (T): CB 67.544 67.544 69.365 -1.821 RESID 14 (T): H 8.993 8.993 8.565 0.428 RESID 15 (S): N 123.365 123.365 117.008 6.357 RESID 15 (S): HA 5.017 5.017 4.123 0.894 RESID 15 (S): CB 61.787 61.787 62.023 -0.236 RESID 15 (S): H 9.097 9.097 7.920 1.177 RESID 16 (L): N 124.488 124.488 122.389 2.099 RESID 16 (L): HA 5.008 5.008 4.143 0.865 RESID 16 (L): CA 50.359 50.359 56.139 -5.780 RESID 16 (L): CB 41.102 41.102 43.212 -2.110 RESID 16 (L): H 9.495 9.495 7.481 2.014 RESID 17 (K): N 123.276 123.276 117.815 5.461 RESID 17 (K): HA 4.881 4.881 5.249 -0.368 RESID 17 (K): CA 52.425 52.425 54.259 -1.834 RESID 17 (K): CB 32.331 32.331 36.137 -3.806 RESID 17 (K): H 9.239 9.239 8.983 0.256 RESID 18 (V): N 130.086 130.086 120.961 9.125 RESID 18 (V): HA 4.774 4.774 4.690 0.084 RESID 18 (V): CA 58.226 58.226 61.144 -2.918 RESID 18 (V): CB 30.922 30.922 35.130 -4.208 RESID 18 (V): H 9.136 9.136 7.624 1.512 RESID 19 (D): N 125.621 125.621 123.337 2.284 RESID 19 (D): HA 5.178 5.178 5.081 0.097 RESID 19 (D): CA 50.614 50.614 53.044 -2.430 RESID 19 (D): CB 42.547 42.547 45.351 -2.804 RESID 19 (D): H 9.312 9.312 8.853 0.459 RESID 20 (N): N 112.496 112.496 115.268 -2.772 RESID 20 (N): HA 4.477 4.477 4.452 0.025 RESID 20 (N): CA 51.016 51.016 53.668 -2.652 RESID 20 (N): CB 34.619 34.619 38.043 -3.424 RESID 20 (N): H 8.438 8.438 8.700 -0.262 RESID 21 (L): N 114.844 114.844 117.722 -2.878 RESID 21 (L): HA 4.363 4.363 4.113 0.250 RESID 21 (L): CA 51.007 51.007 56.283 -5.276 RESID 21 (L): CB 41.016 41.016 41.682 -0.666 RESID 21 (L): H 7.477 7.477 8.034 -0.557 RESID 22 (T): N 111.571 111.571 116.543 -4.972 RESID 22 (T): HA 4.361 4.361 4.420 -0.059 RESID 22 (T): CA 58.212 58.212 62.233 -4.021 RESID 22 (T): CB 68.233 68.233 69.768 -1.535 RESID 22 (T): H 8.341 8.341 7.983 0.358 RESID 23 (Y): N 122.008 122.008 119.672 2.336 RESID 23 (Y): HA 4.310 4.310 4.255 0.055 RESID 23 (Y): CA 56.576 56.576 59.536 -2.960 RESID 23 (Y): CB 34.185 34.185 37.405 -3.220 RESID 23 (Y): H 8.587 8.587 8.765 -0.178 RESID 24 (R): N 114.767 114.767 116.973 -2.206 RESID 24 (R): HA 4.263 4.263 4.539 -0.276 RESID 24 (R): CA 53.096 53.096 55.346 -2.250 RESID 24 (R): CB 27.404 27.404 30.387 -2.983 RESID 24 (R): H 7.262 7.262 7.707 -0.445 RESID 25 (T): N 119.267 119.267 116.639 2.628 RESID 25 (T): HA 4.015 4.015 4.708 -0.693 RESID 25 (T): CA 62.247 62.247 60.907 1.339 RESID 25 (T): CB 65.785 65.785 70.735 -4.950 RESID 25 (T): H 7.348 7.348 7.736 -0.388 RESID 26 (S): N 124.341 124.341 114.844 9.497 RESID 26 (S): HA 4.861 4.861 5.001 -0.140 RESID 26 (S): CA 52.864 52.864 54.788 -1.924 RESID 26 (S): CB 61.783 61.783 65.202 -3.419 RESID 26 (S): H 8.319 8.319 8.278 0.041 RESID 27 (P): HA 4.010 4.010 4.439 -0.429 RESID 27 (P): CA 63.083 63.083 65.189 -2.106 RESID 28 (D): N 115.615 115.615 118.108 -2.493 RESID 28 (D): HA 4.376 4.376 4.454 -0.078 RESID 28 (D): CA 54.681 54.681 57.995 -3.314 RESID 28 (D): CB 38.252 38.252 40.398 -2.146 RESID 28 (D): H 8.020 8.020 8.586 -0.566 RESID 29 (T): N 118.079 118.079 117.348 0.731 RESID 29 (T): HA 3.902 3.902 4.181 -0.279 RESID 29 (T): CA 63.729 63.729 66.311 -2.582 RESID 29 (T): CB 65.634 65.634 68.898 -3.264 RESID 29 (T): H 7.766 7.766 7.521 0.245 RESID 30 (L): N 118.985 118.985 120.649 -1.664 RESID 30 (L): HA 4.053 4.053 4.250 -0.197 RESID 30 (L): CA 54.978 54.978 57.685 -2.707 RESID 30 (L): CB 39.831 39.831 40.906 -1.075 RESID 30 (L): H 7.495 7.495 8.491 -0.996 RESID 31 (R): N 119.245 119.245 120.313 -1.068 RESID 31 (R): HA 3.644 3.644 4.206 -0.562 RESID 31 (R): CA 58.356 58.356 58.495 -0.139 RESID 31 (R): H 8.583 8.583 7.795 0.788 RESID 32 (R): N 115.695 115.695 118.400 -2.705 RESID 32 (R): HA 4.072 4.072 4.188 -0.116 RESID 32 (R): CA 56.674 56.674 58.831 -2.157 RESID 32 (R): CB 27.558 27.558 29.599 -2.041 RESID 32 (R): H 7.707 7.707 7.655 0.052 RESID 33 (V): N 115.500 115.500 119.210 -3.710 RESID 33 (V): HA 3.892 3.892 3.916 -0.024 RESID 33 (V): CA 62.656 62.656 65.969 -3.313 RESID 33 (V): CB 29.556 29.556 32.195 -2.639 RESID 33 (V): H 7.739 7.739 8.224 -0.485 RESID 34 (F): N 116.290 116.290 116.248 0.042 RESID 34 (F): HA 4.498 4.498 4.973 -0.475 RESID 34 (F): CA 60.028 60.028 59.388 0.640 RESID 34 (F): CB 36.192 36.192 40.853 -4.661 RESID 34 (F): H 8.253 8.253 7.711 0.542 RESID 35 (E): N 119.333 119.333 121.849 -2.516 RESID 35 (E): HA 5.035 5.035 4.056 0.979 RESID 35 (E): CA 54.982 54.982 59.478 -4.496 RESID 35 (E): CB 26.174 26.174 29.468 -3.294 RESID 35 (E): H 8.583 8.583 8.752 -0.169 RESID 36 (K): N 118.341 118.341 118.054 0.287 RESID 36 (K): HA 3.892 3.892 4.132 -0.240 RESID 36 (K): CA 55.459 55.459 58.284 -2.825 RESID 36 (K): CB 29.224 29.224 31.689 -2.465 RESID 36 (K): H 6.871 6.871 8.172 -1.301 RESID 37 (Y): N 115.014 115.014 118.667 -3.653 RESID 37 (Y): HA 4.307 4.307 4.371 -0.064 RESID 37 (Y): CA 56.234 56.234 60.020 -3.786 RESID 37 (Y): CB 36.635 36.635 39.023 -2.388 RESID 37 (Y): H 7.611 7.611 7.670 -0.059 RESID 38 (G): N 104.741 104.741 105.641 -0.900 RESID 38 (G): CA 41.629 41.629 45.151 -3.522 RESID 38 (G): H 7.356 7.356 8.023 -0.667 RESID 39 (R): N 115.783 115.783 118.650 -2.867 RESID 39 (R): HA 4.368 4.368 4.557 -0.189 RESID 39 (R): CA 54.703 54.703 55.259 -0.556 RESID 39 (R): CB 27.852 27.852 32.364 -4.511 RESID 39 (R): H 7.990 7.990 8.061 -0.071 RESID 40 (V): N 130.246 130.246 118.078 12.168 RESID 40 (V): HA 3.699 3.699 4.031 -0.332 RESID 40 (V): CA 59.483 59.483 61.326 -1.843 RESID 40 (V): CB 30.299 30.299 35.187 -4.888 RESID 40 (V): H 8.846 8.846 8.318 0.528 RESID 41 (G): N 114.952 114.952 112.807 2.145 RESID 41 (G): CA 42.905 42.905 44.806 -1.901 RESID 41 (G): H 8.943 8.943 8.566 0.377 RESID 42 (D): N 115.344 115.344 118.899 -3.555 RESID 42 (D): HA 4.712 4.712 4.730 -0.018 RESID 42 (D): CA 52.514 52.514 53.588 -1.074 RESID 42 (D): H 7.224 7.224 7.486 -0.262 RESID 43 (V): N 122.703 122.703 122.401 0.302 RESID 43 (V): HA 4.723 4.723 4.423 0.300 RESID 43 (V): CA 59.347 59.347 61.956 -2.610 RESID 43 (V): CB 32.582 32.582 33.168 -0.586 RESID 43 (V): H 7.551 7.551 8.140 -0.589 RESID 44 (Y): N 125.956 125.956 125.076 0.880 RESID 44 (Y): HA 4.971 4.971 4.869 0.102 RESID 44 (Y): CA 53.306 53.306 56.186 -2.880 RESID 44 (Y): H 9.023 9.023 8.775 0.248 RESID 45 (I): N 129.856 129.856 119.374 10.482 RESID 45 (I): HA 4.256 4.256 4.228 0.028 RESID 45 (I): CA 55.398 55.398 56.843 -1.445 RESID 45 (I): CB 36.314 36.314 36.685 -0.372 RESID 45 (I): H 8.231 8.231 8.087 0.144 RESID 46 (P): HA 3.904 3.904 3.692 0.212 RESID 46 (P): CA 59.641 59.641 63.018 -3.377 RESID 47 (R): H 8.593 8.593 7.848 0.745 RESID 48 (D): N 125.712 125.712 120.100 5.612 RESID 48 (D): HA 4.382 4.382 3.907 0.475 RESID 48 (D): CA 52.459 52.459 54.665 -2.206 RESID 48 (D): CB 41.308 41.308 39.706 1.601 RESID 48 (D): H 8.948 8.948 8.557 0.391 RESID 49 (R): N 125.207 125.207 118.391 6.816 RESID 49 (R): HA 3.696 3.696 3.931 -0.235 RESID 49 (R): CA 55.614 55.614 58.057 -2.443 RESID 49 (R): H 8.688 8.688 8.513 0.175 RESID 50 (Y): N 117.911 117.911 111.071 6.840 RESID 50 (Y): HA 4.594 4.594 4.964 -0.370 RESID 50 (Y): CA 56.766 56.766 56.596 0.170 RESID 50 (Y): CB 36.187 36.187 38.643 -2.456 RESID 50 (Y): H 8.449 8.449 6.772 1.677 RESID 51 (T): N 110.450 110.450 112.387 -1.937 RESID 51 (T): HA 4.230 4.230 4.533 -0.303 RESID 51 (T): CA 59.620 59.620 61.892 -2.272 RESID 51 (T): CB 67.745 67.745 71.277 -3.532 RESID 51 (T): H 9.141 9.141 7.510 1.631 RESID 52 (K): N 113.570 113.570 118.434 -4.864 RESID 52 (K): HA 3.955 3.955 3.756 0.199 RESID 52 (K): CA 54.428 54.428 57.722 -3.294 RESID 52 (K): H 7.821 7.821 8.205 -0.384 RESID 53 (E): N 118.364 118.364 120.326 -1.962 RESID 53 (E): HA 4.380 4.380 4.204 0.176 RESID 53 (E): CA 52.641 52.641 55.995 -3.354 RESID 53 (E): CB 28.841 28.841 29.991 -1.150 RESID 53 (E): H 7.714 7.714 7.626 0.088 RESID 54 (S): N 115.692 115.692 113.135 2.557 RESID 54 (S): CB 61.369 61.369 62.682 -1.313 RESID 54 (S): H 8.705 8.705 8.658 0.047 RESID 55 (R): N 122.170 122.170 117.885 4.285 RESID 55 (R): HA 4.317 4.317 3.992 0.325 RESID 55 (R): CA 53.794 53.794 56.224 -2.430 RESID 55 (R): H 7.934 7.934 8.005 -0.071 RESID 56 (G): N 106.948 106.948 104.854 2.094 RESID 56 (G): CA 43.275 43.275 45.446 -2.171 RESID 56 (G): H 8.557 8.557 8.166 0.391 RESID 57 (F): N 113.487 113.487 113.935 -0.448 RESID 57 (F): HA 5.592 5.592 4.991 0.601 RESID 57 (F): CA 51.911 51.911 55.458 -3.547 RESID 57 (F): CB 39.778 39.778 39.995 -0.217 RESID 57 (F): H 6.936 6.936 7.109 -0.173 RESID 58 (A): N 117.841 117.841 121.981 -4.140 RESID 58 (A): HA 4.748 4.748 4.493 0.255 RESID 58 (A): CA 46.535 46.535 51.246 -4.711 RESID 58 (A): CB 23.598 23.598 20.717 2.881 RESID 58 (A): H 8.848 8.848 8.136 0.712 RESID 59 (F): N 115.981 115.981 127.367 -11.386 RESID 59 (F): HA 5.673 5.673 4.939 0.734 RESID 59 (F): CA 53.862 53.862 58.332 -4.470 RESID 59 (F): CB 37.898 37.898 40.471 -2.574 RESID 59 (F): H 8.824 8.824 8.027 0.797 RESID 60 (V): N 123.120 123.120 123.338 -0.218 RESID 60 (V): HA 4.304 4.304 4.472 -0.168 RESID 60 (V): CA 58.931 58.931 59.083 -0.152 RESID 60 (V): CB 31.429 31.429 35.735 -4.306 RESID 60 (V): H 8.581 8.581 7.668 0.913 RESID 61 (R): N 123.954 123.954 118.493 5.461 RESID 61 (R): HA 5.552 5.552 5.222 0.330 RESID 61 (R): CA 50.515 50.515 54.320 -3.805 RESID 61 (R): H 8.727 8.727 8.558 0.169 RESID 62 (F): N 121.921 121.921 119.681 2.240 RESID 62 (F): HA 4.903 4.903 4.710 0.193 RESID 62 (F): CA 54.566 54.566 55.850 -1.284 RESID 62 (F): CB 39.886 39.886 42.925 -3.039 RESID 62 (F): H 9.127 9.127 8.266 0.861 RESID 63 (H): N 120.064 120.064 115.811 4.253 RESID 63 (H): HA 4.338 4.338 4.820 -0.482 RESID 63 (H): CA 57.261 57.261 56.846 0.415 RESID 63 (H): CB 27.288 27.288 31.860 -4.572 RESID 63 (H): H 7.982 7.982 8.872 -0.890 RESID 64 (D): N 119.665 119.665 119.330 0.335 RESID 64 (D): HA 5.059 5.059 5.080 -0.021 RESID 64 (D): CA 50.195 50.195 52.665 -2.470 RESID 64 (D): CB 41.098 41.098 43.694 -2.596 RESID 64 (D): H 9.096 9.096 7.938 1.158 RESID 65 (K): N 127.804 127.804 124.312 3.492 RESID 65 (K): HA 3.845 3.845 4.027 -0.182 RESID 65 (K): CA 57.396 57.396 58.947 -1.551 RESID 65 (K): CB 30.246 30.246 32.553 -2.307 RESID 65 (K): H 8.784 8.784 8.769 0.015 RESID 66 (R): N 118.451 118.451 117.278 1.173 RESID 66 (R): HA 4.070 4.070 4.141 -0.071 RESID 66 (R): CA 56.139 56.139 59.288 -3.149 RESID 66 (R): CB 26.766 26.766 29.123 -2.357 RESID 66 (R): H 8.600 8.600 8.151 0.449 RESID 67 (D): N 119.627 119.627 117.341 2.286 RESID 67 (D): HA 4.194 4.194 4.702 -0.508 RESID 67 (D): CA 54.233 54.233 56.331 -2.098 RESID 67 (D): CB 37.996 37.996 39.929 -1.933 RESID 67 (D): H 7.089 7.089 8.605 -1.516 RESID 68 (A): N 119.421 119.421 123.648 -4.227 RESID 68 (A): HA 2.964 2.964 3.694 -0.730 RESID 68 (A): CA 51.703 51.703 54.704 -3.001 RESID 68 (A): CB 15.668 15.668 19.163 -3.495 RESID 68 (A): H 6.832 6.832 7.449 -0.617 RESID 69 (E): N 117.506 117.506 118.194 -0.688 RESID 69 (E): HA 3.658 3.658 3.912 -0.254 RESID 69 (E): CA 57.162 57.162 59.003 -1.841 RESID 69 (E): CB 26.425 26.425 29.318 -2.893 RESID 69 (E): H 8.011 8.011 8.564 -0.553 RESID 70 (D): N 120.487 120.487 120.926 -0.439 RESID 70 (D): HA 4.266 4.266 4.432 -0.166 RESID 70 (D): CA 54.488 54.488 56.802 -2.314 RESID 70 (D): CB 37.462 37.462 40.927 -3.465 RESID 70 (D): H 8.020 8.020 7.742 0.278 RESID 71 (A): N 122.179 122.179 120.905 1.274 RESID 71 (A): HA 2.775 2.775 3.124 -0.349 RESID 71 (A): CA 51.745 51.745 54.475 -2.730 RESID 71 (A): CB 17.208 17.208 18.246 -1.038 RESID 71 (A): H 8.118 8.118 7.237 0.881 RESID 72 (M): N 118.380 118.380 117.063 1.317 RESID 72 (M): HA 3.655 3.655 4.108 -0.453 RESID 72 (M): CA 57.188 57.188 58.614 -1.426 RESID 72 (M): CB 30.409 30.409 32.874 -2.465 RESID 72 (M): H 8.279 8.279 7.786 0.493 RESID 73 (D): N 117.030 117.030 118.912 -1.882 RESID 73 (D): HA 4.327 4.327 4.553 -0.226 RESID 73 (D): CA 54.059 54.059 55.617 -1.558 RESID 73 (D): CB 38.093 38.093 40.887 -2.794 RESID 73 (D): H 7.749 7.749 7.997 -0.248 RESID 74 (A): N 117.995 117.995 120.144 -2.149 RESID 74 (A): HA 4.124 4.124 4.586 -0.462 RESID 74 (A): CA 51.334 51.334 52.602 -1.268 RESID 74 (A): CB 17.659 17.659 20.474 -2.814 RESID 74 (A): H 7.347 7.347 7.356 -0.009 RESID 75 (M): N 112.202 112.202 116.192 -3.990 RESID 75 (M): HA 4.742 4.742 4.532 0.210 RESID 75 (M): CA 50.546 50.546 55.495 -4.949 RESID 75 (M): H 8.057 8.057 7.559 0.498 RESID 76 (D): N 120.043 120.043 120.506 -0.463 RESID 76 (D): HA 4.386 4.386 4.421 -0.035 RESID 76 (D): CA 54.945 54.945 56.298 -1.353 RESID 76 (D): CB 38.604 38.604 41.337 -2.733 RESID 76 (D): H 7.825 7.825 7.627 0.198 RESID 77 (G): N 117.743 117.743 112.798 4.945 RESID 77 (G): CA 43.016 43.016 45.614 -2.598 RESID 77 (G): H 8.636 8.636 8.116 0.520 RESID 78 (A): N 123.755 123.755 120.629 3.126 RESID 78 (A): HA 4.319 4.319 4.490 -0.171 RESID 78 (A): CA 49.036 49.036 51.352 -2.316 RESID 78 (A): CB 17.448 17.448 20.066 -2.618 RESID 78 (A): H 7.909 7.909 7.929 -0.020 RESID 79 (V): N 118.703 118.703 118.518 0.185 RESID 79 (V): HA 4.613 4.613 4.144 0.469 RESID 79 (V): CB 29.572 29.572 32.464 -2.892 RESID 79 (V): H 8.083 8.083 7.648 0.435 RESID 80 (L): N 129.473 129.473 118.180 11.293 RESID 80 (L): HA 4.543 4.543 4.618 -0.075 RESID 80 (L): CA 51.942 51.942 56.074 -4.132 RESID 80 (L): CB 42.585 42.585 42.623 -0.038 RESID 80 (L): H 8.895 8.895 8.443 0.453 RESID 81 (D): N 129.660 129.660 120.082 9.578 RESID 81 (D): HA 4.229 4.229 4.783 -0.554 RESID 81 (D): CA 52.252 52.252 54.392 -2.140 RESID 81 (D): CB 37.272 37.272 41.842 -4.569 RESID 81 (D): H 9.428 9.428 7.792 1.636 RESID 82 (G): N 100.557 100.557 108.784 -8.227 RESID 82 (G): CA 42.881 42.881 45.353 -2.473 RESID 82 (G): H 7.978 7.978 8.131 -0.153 RESID 83 (R): N 120.104 120.104 118.236 1.868 RESID 83 (R): HA 4.550 4.550 4.547 0.003 RESID 83 (R): CA 51.106 51.106 55.869 -4.763 RESID 83 (R): CB 30.645 30.645 31.521 -0.876 RESID 83 (R): H 7.493 7.493 7.481 0.012 RESID 84 (E): N 121.206 121.206 118.512 2.694 RESID 84 (E): HA 4.303 4.303 4.401 -0.098 RESID 84 (E): CA 53.429 53.429 56.271 -2.842 RESID 84 (E): CB 27.126 27.126 32.230 -5.104 RESID 84 (E): H 8.352 8.352 8.556 -0.204 RESID 85 (L): N 127.970 127.970 119.598 8.372 RESID 85 (L): HA 4.562 4.562 4.857 -0.295 RESID 85 (L): CA 52.523 52.523 53.999 -1.476 RESID 85 (L): CB 40.811 40.811 45.515 -4.704 RESID 85 (L): H 9.349 9.349 7.730 1.619 RESID 86 (R): N 121.001 121.001 122.858 -1.857 RESID 86 (R): HA 5.174 5.174 5.246 -0.072 RESID 86 (R): CA 51.595 51.595 54.576 -2.981 RESID 86 (R): CB 29.692 29.692 33.008 -3.316 RESID 86 (R): H 7.512 7.512 8.394 -0.882 RESID 87 (V): N 125.999 125.999 124.033 1.966 RESID 87 (V): HA 4.938 4.938 5.014 -0.076 RESID 87 (V): CA 58.766 58.766 60.692 -1.926 RESID 87 (V): H 9.437 9.437 9.107 0.330 RESID 88 (Q): N 121.684 121.684 121.447 0.237 RESID 88 (Q): HA 4.969 4.969 4.701 0.268 RESID 88 (Q): CA 50.899 50.899 54.041 -3.142 RESID 88 (Q): CB 31.157 31.157 31.452 -0.295 RESID 88 (Q): H 8.301 8.301 8.891 -0.590 RESID 89 (M): N 121.937 121.937 119.038 2.899 RESID 89 (M): HA 4.529 4.529 4.415 0.114 RESID 89 (M): CA 53.328 53.328 54.784 -1.456 RESID 89 (M): CB 28.750 28.750 32.560 -3.811 RESID 89 (M): H 8.714 8.714 8.665 0.049 RESID 90 (A): N 126.984 126.984 126.439 0.545 RESID 90 (A): HA 4.417 4.417 4.255 0.162 RESID 90 (A): CA 49.803 49.803 52.050 -2.247 RESID 90 (A): CB 15.252 15.252 19.738 -4.486 RESID 90 (A): H 8.437 8.437 8.132 0.305 RESID 91 (R): H 9.886 9.886 8.638 1.248 RESID 93 (G): CA 41.736 41.736 44.468 -2.732 RESID 94 (R): N 120.921 120.921 119.581 1.340 RESID 94 (R): H 8.245 8.245 8.250 -0.005 RESID 95 (P): HA 4.593 4.593 4.352 0.241 RESID 95 (P): CA 58.989 58.989 62.787 -3.798 RESID 96 (P): HA 4.317 4.317 4.380 -0.063 RESID 96 (P): CA 60.395 60.395 63.712 -3.317 RESID 96 (P): CB 29.261 29.261 32.616 -3.355 RESID 97 (D): N 119.855 119.855 115.869 3.986 RESID 97 (D): HA 4.492 4.492 4.756 -0.264 RESID 97 (D): CA 51.415 51.415 53.503 -2.088 RESID 97 (D): CB 38.553 38.553 43.148 -4.595 RESID 97 (D): H 8.196 8.196 7.507 0.689 RESID 98 (S): N 116.150 116.150 115.648 0.502 RESID 98 (S): HA 4.286 4.286 4.399 -0.113 RESID 98 (S): CA 55.729 55.729 60.204 -4.475 RESID 98 (S): CB 61.088 61.088 63.971 -2.883 RESID 98 (S): H 8.070 8.070 8.511 -0.441 RESID 99 (H): N 119.771 119.771 116.041 3.730 RESID 99 (H): CB 27.067 27.067 31.296 -4.229 RESID 99 (H): H 8.322 8.322 8.027 0.295 N HA C CA CB H RESID 3 (Y): 2.142 0.235 ----- ----- -2.508 -0.542 RESID 4 (G): 3.487 ----- ----- ----- ----- -0.030 RESID 5 (R): 4.330 0.584 ----- -5.085 ----- -0.160 RESID 6 (P): ----- -0.521 ----- -3.009 ----- ----- RESID 7 (P): ----- -0.326 ----- -3.300 ----- ----- RESID 8 (P): ----- -0.325 ----- -2.473 -4.742 ----- RESID 9 (D): 1.233 -0.292 ----- -2.318 -4.277 -0.207 RESID 10 (V): -3.613 0.365 ----- -5.370 -3.052 -0.162 RESID 11 (E): 3.546 -0.156 ----- -1.702 -2.808 -0.382 RESID 12 (G): 2.065 ----- ----- -2.333 ----- 0.752 RESID 13 (M): -0.349 -0.278 ----- ----- -4.388 -0.099 RESID 14 (T): 4.060 0.266 ----- -3.763 -1.821 0.428 RESID 15 (S): 6.357 0.894 ----- ----- -0.236 1.177 RESID 16 (L): 2.099 0.865 ----- -5.780 -2.110 2.014 RESID 17 (K): 5.461 -0.368 ----- -1.834 -3.806 0.256 RESID 18 (V): 9.125 0.084 ----- -2.918 -4.208 1.512 RESID 19 (D): 2.284 0.097 ----- -2.430 -2.804 0.459 RESID 20 (N): -2.772 0.025 ----- -2.652 -3.424 -0.262 RESID 21 (L): -2.878 0.250 ----- -5.276 -0.666 -0.557 RESID 22 (T): -4.972 -0.059 ----- -4.021 -1.535 0.358 RESID 23 (Y): 2.336 0.055 ----- -2.960 -3.220 -0.178 RESID 24 (R): -2.206 -0.276 ----- -2.250 -2.983 -0.445 RESID 25 (T): 2.628 -0.693 ----- 1.339 -4.950 -0.388 RESID 26 (S): 9.497 -0.140 ----- -1.924 -3.419 0.041 RESID 27 (P): ----- -0.429 ----- -2.106 ----- ----- RESID 28 (D): -2.493 -0.078 ----- -3.314 -2.146 -0.566 RESID 29 (T): 0.731 -0.279 ----- -2.582 -3.264 0.245 RESID 30 (L): -1.664 -0.197 ----- -2.707 -1.075 -0.996 RESID 31 (R): -1.068 -0.562 ----- -0.139 ----- 0.788 RESID 32 (R): -2.705 -0.116 ----- -2.157 -2.041 0.052 RESID 33 (V): -3.710 -0.024 ----- -3.313 -2.639 -0.485 RESID 34 (F): 0.042 -0.475 ----- 0.640 -4.661 0.542 RESID 35 (E): -2.516 0.979 ----- -4.496 -3.294 -0.169 RESID 36 (K): 0.287 -0.240 ----- -2.825 -2.465 -1.301 RESID 37 (Y): -3.653 -0.064 ----- -3.786 -2.388 -0.059 RESID 38 (G): -0.900 ----- ----- -3.522 ----- -0.667 RESID 39 (R): -2.867 -0.189 ----- -0.556 -4.511 -0.071 RESID 40 (V): 12.168 -0.332 ----- -1.843 -4.888 0.528 RESID 41 (G): 2.145 ----- ----- -1.901 ----- 0.377 RESID 42 (D): -3.555 -0.018 ----- -1.074 ----- -0.262 RESID 43 (V): 0.302 0.300 ----- -2.610 -0.586 -0.589 RESID 44 (Y): 0.880 0.102 ----- -2.880 ----- 0.248 RESID 45 (I): 10.482 0.028 ----- -1.445 -0.372 0.144 RESID 46 (P): ----- 0.212 ----- -3.377 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.745 RESID 48 (D): 5.612 0.475 ----- -2.206 1.601 0.391 RESID 49 (R): 6.816 -0.235 ----- -2.443 ----- 0.175 RESID 50 (Y): 6.840 -0.370 ----- 0.170 -2.456 1.677 RESID 51 (T): -1.937 -0.303 ----- -2.272 -3.532 1.631 RESID 52 (K): -4.864 0.199 ----- -3.294 ----- -0.384 RESID 53 (E): -1.962 0.176 ----- -3.354 -1.150 0.088 RESID 54 (S): 2.557 ----- ----- ----- -1.313 0.047 RESID 55 (R): 4.285 0.325 ----- -2.430 ----- -0.071 RESID 56 (G): 2.094 ----- ----- -2.171 ----- 0.391 RESID 57 (F): -0.448 0.601 ----- -3.547 -0.217 -0.173 RESID 58 (A): -4.140 0.255 ----- -4.711 2.881 0.712 RESID 59 (F): -11.386 0.734 ----- -4.470 -2.574 0.797 RESID 60 (V): -0.218 -0.168 ----- -0.152 -4.306 0.913 RESID 61 (R): 5.461 0.330 ----- -3.805 ----- 0.169 RESID 62 (F): 2.240 0.193 ----- -1.284 -3.039 0.861 RESID 63 (H): 4.253 -0.482 ----- 0.415 -4.572 -0.890 RESID 64 (D): 0.335 -0.021 ----- -2.470 -2.596 1.158 RESID 65 (K): 3.492 -0.182 ----- -1.551 -2.307 0.015 RESID 66 (R): 1.173 -0.071 ----- -3.149 -2.357 0.449 RESID 67 (D): 2.286 -0.508 ----- -2.098 -1.933 -1.516 RESID 68 (A): -4.227 -0.730 ----- -3.001 -3.495 -0.617 RESID 69 (E): -0.688 -0.254 ----- -1.841 -2.893 -0.553 RESID 70 (D): -0.439 -0.166 ----- -2.314 -3.465 0.278 RESID 71 (A): 1.274 -0.349 ----- -2.730 -1.038 0.881 RESID 72 (M): 1.317 -0.453 ----- -1.426 -2.465 0.493 RESID 73 (D): -1.882 -0.226 ----- -1.558 -2.794 -0.248 RESID 74 (A): -2.149 -0.462 ----- -1.268 -2.814 -0.009 RESID 75 (M): -3.990 0.210 ----- -4.949 ----- 0.498 RESID 76 (D): -0.463 -0.035 ----- -1.353 -2.733 0.198 RESID 77 (G): 4.945 ----- ----- -2.598 ----- 0.520 RESID 78 (A): 3.126 -0.171 ----- -2.316 -2.618 -0.020 RESID 79 (V): 0.185 0.469 ----- ----- -2.892 0.435 RESID 80 (L): 11.293 -0.075 ----- -4.132 -0.038 0.453 RESID 81 (D): 9.578 -0.554 ----- -2.140 -4.569 1.636 RESID 82 (G): -8.227 ----- ----- -2.473 ----- -0.153 RESID 83 (R): 1.868 0.003 ----- -4.763 -0.876 0.012 RESID 84 (E): 2.694 -0.098 ----- -2.842 -5.104 -0.204 RESID 85 (L): 8.372 -0.295 ----- -1.476 -4.704 1.619 RESID 86 (R): -1.857 -0.072 ----- -2.981 -3.316 -0.882 RESID 87 (V): 1.966 -0.076 ----- -1.926 ----- 0.330 RESID 88 (Q): 0.237 0.268 ----- -3.142 -0.295 -0.590 RESID 89 (M): 2.899 0.114 ----- -1.456 -3.811 0.049 RESID 90 (A): 0.545 0.162 ----- -2.247 -4.486 0.305 RESID 91 (R): ----- ----- ----- ----- ----- 1.248 RESID 93 (G): ----- ----- ----- -2.732 ----- ----- RESID 94 (R): 1.340 ----- ----- ----- ----- -0.005 RESID 95 (P): ----- 0.241 ----- -3.798 ----- ----- RESID 96 (P): ----- -0.063 ----- -3.317 -3.355 ----- RESID 97 (D): 3.986 -0.264 ----- -2.088 -4.595 0.689 RESID 98 (S): 0.502 -0.113 ----- -4.475 -2.883 -0.441 RESID 99 (H): 3.730 ----- ----- ----- -4.229 0.295 DATA CS_STAT_INFO N RMS: 4.339 ppm Count: 87 Average Difference: -1.227 +/- 4.186 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 100 Average Difference: 0.026 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.898 ppm Count: 87 Average Difference: 2.575 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 3.119 ppm Count: 71 Average Difference: 2.704 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 89 Average Difference: -0.163 +/- 0.668 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 117.957 -1.592 RESID 2 (S): HA 4.398 4.398 4.453 -0.055 RESID 2 (S): CA 55.706 55.706 57.594 -1.888 RESID 2 (S): CB 61.260 61.260 64.382 -3.122 RESID 2 (S): H 8.112 8.112 8.292 -0.180 RESID 3 (Y): N 121.885 121.885 120.966 0.919 RESID 3 (Y): HA 4.634 4.634 4.545 0.089 RESID 3 (Y): CB 36.183 36.183 37.484 -1.301 RESID 3 (Y): H 8.155 8.155 8.631 -0.476 RESID 4 (G): N 109.771 109.771 107.801 1.970 RESID 4 (G): H 8.332 8.332 7.782 0.550 RESID 5 (R): N 121.087 121.087 116.495 4.592 RESID 5 (R): HA 4.541 4.541 4.689 -0.148 RESID 5 (R): CA 51.195 51.195 54.752 -3.557 RESID 5 (R): H 8.224 8.224 8.095 0.129 RESID 6 (P): HA 4.239 4.239 4.662 -0.423 RESID 6 (P): CA 58.394 58.394 62.105 -3.711 RESID 7 (P): HA 4.384 4.384 4.765 -0.381 RESID 7 (P): CA 58.572 58.572 62.354 -3.782 RESID 8 (P): HA 4.273 4.273 4.816 -0.543 RESID 8 (P): CA 60.131 60.131 62.520 -2.389 RESID 8 (P): CB 29.097 29.097 34.596 -5.499 RESID 9 (D): N 119.118 119.118 118.266 0.852 RESID 9 (D): HA 4.512 4.512 4.928 -0.416 RESID 9 (D): CA 51.541 51.541 54.162 -2.621 RESID 9 (D): CB 37.499 37.499 42.201 -4.702 RESID 9 (D): H 8.425 8.425 8.557 -0.132 RESID 10 (V): N 118.278 118.278 118.829 -0.551 RESID 10 (V): HA 4.206 4.206 3.851 0.355 RESID 10 (V): CA 59.163 59.163 64.647 -5.484 RESID 10 (V): CB 28.998 28.998 31.501 -2.503 RESID 10 (V): H 7.882 7.882 8.192 -0.310 RESID 11 (E): N 123.222 123.222 119.140 4.082 RESID 11 (E): HA 4.048 4.048 4.286 -0.238 RESID 11 (E): CA 55.847 55.847 56.698 -0.851 RESID 11 (E): CB 26.447 26.447 29.260 -2.813 RESID 11 (E): H 8.328 8.328 8.646 -0.318 RESID 12 (G): N 108.993 108.993 109.354 -0.361 RESID 12 (G): CA 42.699 42.699 45.299 -2.600 RESID 12 (G): H 8.361 8.361 8.259 0.102 RESID 13 (M): N 118.074 118.074 118.166 -0.092 RESID 13 (M): HA 4.584 4.584 4.901 -0.317 RESID 13 (M): CB 31.447 31.447 35.553 -4.106 RESID 13 (M): H 7.493 7.493 7.502 -0.009 RESID 14 (T): N 118.968 118.968 119.235 -0.267 RESID 14 (T): HA 4.534 4.534 4.450 0.084 RESID 14 (T): CA 60.656 60.656 63.017 -2.361 RESID 14 (T): CB 67.544 67.544 68.372 -0.828 RESID 14 (T): H 8.993 8.993 8.722 0.271 RESID 15 (S): N 123.365 123.365 123.642 -0.277 RESID 15 (S): HA 5.017 5.017 4.604 0.413 RESID 15 (S): CB 61.787 61.787 62.446 -0.659 RESID 15 (S): H 9.097 9.097 8.548 0.549 RESID 16 (L): N 124.488 124.488 124.570 -0.082 RESID 16 (L): HA 5.008 5.008 4.500 0.508 RESID 16 (L): CA 50.359 50.359 54.143 -3.784 RESID 16 (L): CB 41.102 41.102 43.039 -1.937 RESID 16 (L): H 9.495 9.495 8.384 1.111 RESID 17 (K): N 123.276 123.276 126.071 -2.795 RESID 17 (K): HA 4.881 4.881 4.902 -0.021 RESID 17 (K): CA 52.425 52.425 53.873 -1.448 RESID 17 (K): CB 32.331 32.331 35.544 -3.213 RESID 17 (K): H 9.239 9.239 8.170 1.069 RESID 18 (V): N 130.086 130.086 119.781 10.305 RESID 18 (V): HA 4.774 4.774 4.838 -0.064 RESID 18 (V): CA 58.226 58.226 59.906 -1.680 RESID 18 (V): CB 30.922 30.922 35.474 -4.552 RESID 18 (V): H 9.136 9.136 7.659 1.477 RESID 19 (D): N 125.621 125.621 124.393 1.228 RESID 19 (D): HA 5.178 5.178 5.094 0.084 RESID 19 (D): CA 50.614 50.614 53.481 -2.867 RESID 19 (D): CB 42.547 42.547 45.200 -2.653 RESID 19 (D): H 9.312 9.312 8.522 0.790 RESID 20 (N): N 112.496 112.496 115.591 -3.095 RESID 20 (N): HA 4.477 4.477 4.463 0.014 RESID 20 (N): CA 51.016 51.016 53.730 -2.714 RESID 20 (N): CB 34.619 34.619 38.087 -3.467 RESID 20 (N): H 8.438 8.438 8.695 -0.257 RESID 21 (L): N 114.844 114.844 119.846 -5.002 RESID 21 (L): HA 4.363 4.363 4.253 0.110 RESID 21 (L): CA 51.007 51.007 56.154 -5.147 RESID 21 (L): CB 41.016 41.016 41.630 -0.615 RESID 21 (L): H 7.477 7.477 7.814 -0.337 RESID 22 (T): N 111.571 111.571 118.804 -7.233 RESID 22 (T): HA 4.361 4.361 4.477 -0.116 RESID 22 (T): CA 58.212 58.212 61.924 -3.712 RESID 22 (T): CB 68.233 68.233 70.025 -1.792 RESID 22 (T): H 8.341 8.341 8.449 -0.108 RESID 23 (Y): N 122.008 122.008 120.446 1.562 RESID 23 (Y): HA 4.310 4.310 4.278 0.032 RESID 23 (Y): CA 56.576 56.576 60.105 -3.529 RESID 23 (Y): CB 34.185 34.185 37.355 -3.170 RESID 23 (Y): H 8.587 8.587 9.150 -0.563 RESID 24 (R): N 114.767 114.767 115.215 -0.448 RESID 24 (R): HA 4.263 4.263 4.560 -0.297 RESID 24 (R): CA 53.096 53.096 55.214 -2.118 RESID 24 (R): CB 27.404 27.404 29.980 -2.576 RESID 24 (R): H 7.262 7.262 7.753 -0.491 RESID 25 (T): N 119.267 119.267 116.889 2.378 RESID 25 (T): HA 4.015 4.015 4.697 -0.682 RESID 25 (T): CA 62.247 62.247 60.995 1.252 RESID 25 (T): CB 65.785 65.785 70.965 -5.180 RESID 25 (T): H 7.348 7.348 7.723 -0.374 RESID 26 (S): N 124.341 124.341 114.638 9.703 RESID 26 (S): HA 4.861 4.861 4.961 -0.100 RESID 26 (S): CA 52.864 52.864 54.832 -1.968 RESID 26 (S): CB 61.783 61.783 65.183 -3.400 RESID 26 (S): H 8.319 8.319 8.221 0.098 RESID 27 (P): HA 4.010 4.010 4.369 -0.359 RESID 27 (P): CA 63.083 63.083 65.164 -2.081 RESID 28 (D): N 115.615 115.615 117.657 -2.042 RESID 28 (D): HA 4.376 4.376 4.451 -0.075 RESID 28 (D): CA 54.681 54.681 57.406 -2.725 RESID 28 (D): CB 38.252 38.252 40.737 -2.485 RESID 28 (D): H 8.020 8.020 8.526 -0.506 RESID 29 (T): N 118.079 118.079 117.377 0.702 RESID 29 (T): HA 3.902 3.902 4.247 -0.345 RESID 29 (T): CA 63.729 63.729 66.611 -2.882 RESID 29 (T): CB 65.634 65.634 68.953 -3.319 RESID 29 (T): H 7.766 7.766 7.396 0.370 RESID 30 (L): N 118.985 118.985 120.930 -1.945 RESID 30 (L): HA 4.053 4.053 4.232 -0.179 RESID 30 (L): CA 54.978 54.978 57.694 -2.716 RESID 30 (L): CB 39.831 39.831 40.996 -1.165 RESID 30 (L): H 7.495 7.495 8.553 -1.058 RESID 31 (R): N 119.245 119.245 120.145 -0.900 RESID 31 (R): HA 3.644 3.644 4.175 -0.531 RESID 31 (R): CA 58.356 58.356 58.503 -0.147 RESID 31 (R): H 8.583 8.583 7.668 0.915 RESID 32 (R): N 115.695 115.695 119.195 -3.500 RESID 32 (R): HA 4.072 4.072 4.138 -0.066 RESID 32 (R): CA 56.674 56.674 59.043 -2.369 RESID 32 (R): CB 27.558 27.558 29.687 -2.129 RESID 32 (R): H 7.707 7.707 7.679 0.028 RESID 33 (V): N 115.500 115.500 119.128 -3.628 RESID 33 (V): HA 3.892 3.892 3.870 0.022 RESID 33 (V): CA 62.656 62.656 65.869 -3.213 RESID 33 (V): CB 29.556 29.556 31.804 -2.248 RESID 33 (V): H 7.739 7.739 8.440 -0.701 RESID 34 (F): N 116.290 116.290 116.572 -0.282 RESID 34 (F): HA 4.498 4.498 4.917 -0.419 RESID 34 (F): CA 60.028 60.028 59.583 0.445 RESID 34 (F): CB 36.192 36.192 40.668 -4.476 RESID 34 (F): H 8.253 8.253 7.718 0.535 RESID 35 (E): N 119.333 119.333 121.951 -2.618 RESID 35 (E): HA 5.035 5.035 4.009 1.026 RESID 35 (E): CA 54.982 54.982 59.517 -4.535 RESID 35 (E): CB 26.174 26.174 29.357 -3.183 RESID 35 (E): H 8.583 8.583 8.734 -0.151 RESID 36 (K): N 118.341 118.341 117.841 0.500 RESID 36 (K): HA 3.892 3.892 4.154 -0.262 RESID 36 (K): CA 55.459 55.459 58.282 -2.822 RESID 36 (K): CB 29.224 29.224 31.748 -2.524 RESID 36 (K): H 6.871 6.871 7.921 -1.050 RESID 37 (Y): N 115.014 115.014 119.074 -4.060 RESID 37 (Y): HA 4.307 4.307 4.371 -0.064 RESID 37 (Y): CA 56.234 56.234 60.081 -3.847 RESID 37 (Y): CB 36.635 36.635 39.108 -2.473 RESID 37 (Y): H 7.611 7.611 7.741 -0.130 RESID 38 (G): N 104.741 104.741 105.951 -1.210 RESID 38 (G): CA 41.629 41.629 45.397 -3.768 RESID 38 (G): H 7.356 7.356 7.929 -0.573 RESID 39 (R): N 115.783 115.783 118.994 -3.211 RESID 39 (R): HA 4.368 4.368 4.551 -0.183 RESID 39 (R): CA 54.703 54.703 55.056 -0.353 RESID 39 (R): CB 27.852 27.852 32.800 -4.948 RESID 39 (R): H 7.990 7.990 8.009 -0.019 RESID 40 (V): N 130.246 130.246 117.765 12.481 RESID 40 (V): HA 3.699 3.699 3.694 0.005 RESID 40 (V): CA 59.483 59.483 61.179 -1.696 RESID 40 (V): CB 30.299 30.299 34.992 -4.693 RESID 40 (V): H 8.846 8.846 8.281 0.565 RESID 41 (G): N 114.952 114.952 113.023 1.929 RESID 41 (G): CA 42.905 42.905 45.366 -2.461 RESID 41 (G): H 8.943 8.943 8.670 0.273 RESID 42 (D): N 115.344 115.344 116.535 -1.191 RESID 42 (D): HA 4.712 4.712 4.415 0.297 RESID 42 (D): CA 52.514 52.514 53.266 -0.752 RESID 42 (D): H 7.224 7.224 7.496 -0.272 RESID 43 (V): N 122.703 122.703 118.660 4.043 RESID 43 (V): HA 4.723 4.723 4.496 0.227 RESID 43 (V): CA 59.347 59.347 61.332 -1.985 RESID 43 (V): CB 32.582 32.582 33.987 -1.405 RESID 43 (V): H 7.551 7.551 7.518 0.033 RESID 44 (Y): N 125.956 125.956 124.401 1.555 RESID 44 (Y): HA 4.971 4.971 4.792 0.179 RESID 44 (Y): CA 53.306 53.306 55.031 -1.725 RESID 44 (Y): H 9.023 9.023 8.151 0.872 RESID 45 (I): N 129.856 129.856 119.716 10.140 RESID 45 (I): HA 4.256 4.256 4.237 0.019 RESID 45 (I): CA 55.398 55.398 57.888 -2.490 RESID 45 (I): CB 36.314 36.314 39.776 -3.462 RESID 45 (I): H 8.231 8.231 8.174 0.057 RESID 46 (P): HA 3.904 3.904 4.199 -0.295 RESID 46 (P): CA 59.641 59.641 63.028 -3.387 RESID 47 (R): H 8.593 8.593 8.097 0.496 RESID 48 (D): N 125.712 125.712 117.808 7.904 RESID 48 (D): HA 4.382 4.382 4.704 -0.322 RESID 48 (D): CA 52.459 52.459 53.522 -1.063 RESID 48 (D): CB 41.308 41.308 43.185 -1.877 RESID 48 (D): H 8.948 8.948 7.689 1.259 RESID 49 (R): N 125.207 125.207 122.363 2.844 RESID 49 (R): HA 3.696 3.696 4.012 -0.316 RESID 49 (R): CA 55.614 55.614 57.762 -2.148 RESID 49 (R): H 8.688 8.688 8.608 0.080 RESID 50 (Y): N 117.911 117.911 110.920 6.991 RESID 50 (Y): HA 4.594 4.594 4.862 -0.268 RESID 50 (Y): CA 56.766 56.766 57.082 -0.316 RESID 50 (Y): CB 36.187 36.187 38.488 -2.301 RESID 50 (Y): H 8.449 8.449 6.961 1.488 RESID 51 (T): N 110.450 110.450 111.384 -0.934 RESID 51 (T): HA 4.230 4.230 4.498 -0.268 RESID 51 (T): CA 59.620 59.620 61.940 -2.320 RESID 51 (T): CB 67.745 67.745 71.160 -3.415 RESID 51 (T): H 9.141 9.141 7.358 1.783 RESID 52 (K): N 113.570 113.570 121.557 -7.987 RESID 52 (K): HA 3.955 3.955 3.758 0.197 RESID 52 (K): CA 54.428 54.428 57.739 -3.311 RESID 52 (K): H 7.821 7.821 8.146 -0.325 RESID 53 (E): N 118.364 118.364 114.853 3.511 RESID 53 (E): HA 4.380 4.380 4.392 -0.012 RESID 53 (E): CA 52.641 52.641 55.519 -2.878 RESID 53 (E): CB 28.841 28.841 30.864 -2.023 RESID 53 (E): H 7.714 7.714 7.565 0.149 RESID 54 (S): N 115.692 115.692 117.763 -2.071 RESID 54 (S): CB 61.369 61.369 63.034 -1.665 RESID 54 (S): H 8.705 8.705 8.483 0.222 RESID 55 (R): N 122.170 122.170 118.006 4.164 RESID 55 (R): HA 4.317 4.317 4.071 0.246 RESID 55 (R): CA 53.794 53.794 56.918 -3.124 RESID 55 (R): H 7.934 7.934 7.914 0.020 RESID 56 (G): N 106.948 106.948 106.458 0.490 RESID 56 (G): CA 43.275 43.275 45.042 -1.768 RESID 56 (G): H 8.557 8.557 8.718 -0.161 RESID 57 (F): N 113.487 113.487 115.830 -2.343 RESID 57 (F): HA 5.592 5.592 5.076 0.516 RESID 57 (F): CA 51.911 51.911 55.309 -3.398 RESID 57 (F): CB 39.778 39.778 40.766 -0.988 RESID 57 (F): H 6.936 6.936 7.643 -0.707 RESID 58 (A): N 117.841 117.841 122.041 -4.200 RESID 58 (A): HA 4.748 4.748 4.462 0.286 RESID 58 (A): CA 46.535 46.535 51.559 -5.024 RESID 58 (A): CB 23.598 23.598 20.669 2.929 RESID 58 (A): H 8.848 8.848 8.297 0.551 RESID 59 (F): N 115.981 115.981 127.546 -11.565 RESID 59 (F): HA 5.673 5.673 4.973 0.700 RESID 59 (F): CA 53.862 53.862 57.893 -4.031 RESID 59 (F): CB 37.898 37.898 40.011 -2.113 RESID 59 (F): H 8.824 8.824 8.122 0.702 RESID 60 (V): N 123.120 123.120 122.965 0.155 RESID 60 (V): HA 4.304 4.304 4.672 -0.368 RESID 60 (V): CA 58.931 58.931 59.178 -0.247 RESID 60 (V): CB 31.429 31.429 34.246 -2.817 RESID 60 (V): H 8.581 8.581 7.600 0.981 RESID 61 (R): N 123.954 123.954 121.038 2.916 RESID 61 (R): HA 5.552 5.552 4.801 0.751 RESID 61 (R): CA 50.515 50.515 54.858 -4.343 RESID 61 (R): H 8.727 8.727 8.332 0.395 RESID 62 (F): N 121.921 121.921 124.095 -2.174 RESID 62 (F): HA 4.903 4.903 4.559 0.344 RESID 62 (F): CA 54.566 54.566 56.811 -2.245 RESID 62 (F): CB 39.886 39.886 41.800 -1.914 RESID 62 (F): H 9.127 9.127 9.176 -0.049 RESID 63 (H): N 120.064 120.064 114.974 5.090 RESID 63 (H): HA 4.338 4.338 4.797 -0.459 RESID 63 (H): CA 57.261 57.261 56.540 0.721 RESID 63 (H): CB 27.288 27.288 32.122 -4.834 RESID 63 (H): H 7.982 7.982 8.955 -0.973 RESID 64 (D): N 119.665 119.665 121.708 -2.043 RESID 64 (D): HA 5.059 5.059 4.753 0.306 RESID 64 (D): CA 50.195 50.195 55.468 -5.273 RESID 64 (D): CB 41.098 41.098 42.228 -1.131 RESID 64 (D): H 9.096 9.096 8.477 0.619 RESID 65 (K): N 127.804 127.804 127.212 0.592 RESID 65 (K): HA 3.845 3.845 3.921 -0.076 RESID 65 (K): CA 57.396 57.396 59.595 -2.199 RESID 65 (K): CB 30.246 30.246 32.373 -2.127 RESID 65 (K): H 8.784 8.784 8.884 -0.100 RESID 66 (R): N 118.451 118.451 117.506 0.945 RESID 66 (R): HA 4.070 4.070 4.117 -0.047 RESID 66 (R): CA 56.139 56.139 59.088 -2.949 RESID 66 (R): CB 26.766 26.766 28.691 -1.925 RESID 66 (R): H 8.600 8.600 8.733 -0.133 RESID 67 (D): N 119.627 119.627 119.044 0.583 RESID 67 (D): HA 4.194 4.194 4.749 -0.555 RESID 67 (D): CA 54.233 54.233 56.553 -2.320 RESID 67 (D): CB 37.996 37.996 40.556 -2.560 RESID 67 (D): H 7.089 7.089 8.491 -1.402 RESID 68 (A): N 119.421 119.421 124.036 -4.615 RESID 68 (A): HA 2.964 2.964 3.608 -0.644 RESID 68 (A): CA 51.703 51.703 55.068 -3.365 RESID 68 (A): CB 15.668 15.668 18.752 -3.084 RESID 68 (A): H 6.832 6.832 7.945 -1.113 RESID 69 (E): N 117.506 117.506 116.939 0.567 RESID 69 (E): HA 3.658 3.658 3.956 -0.298 RESID 69 (E): CA 57.162 57.162 58.664 -1.502 RESID 69 (E): CB 26.425 26.425 29.315 -2.890 RESID 69 (E): H 8.011 8.011 8.419 -0.408 RESID 70 (D): N 120.487 120.487 121.133 -0.646 RESID 70 (D): HA 4.266 4.266 4.420 -0.154 RESID 70 (D): CA 54.488 54.488 56.773 -2.285 RESID 70 (D): CB 37.462 37.462 40.942 -3.480 RESID 70 (D): H 8.020 8.020 7.713 0.307 RESID 71 (A): N 122.179 122.179 120.618 1.561 RESID 71 (A): HA 2.775 2.775 3.211 -0.436 RESID 71 (A): CA 51.745 51.745 54.507 -2.762 RESID 71 (A): CB 17.208 17.208 18.296 -1.088 RESID 71 (A): H 8.118 8.118 7.351 0.767 RESID 72 (M): N 118.380 118.380 116.961 1.419 RESID 72 (M): HA 3.655 3.655 4.126 -0.471 RESID 72 (M): CA 57.188 57.188 58.507 -1.319 RESID 72 (M): CB 30.409 30.409 32.815 -2.406 RESID 72 (M): H 8.279 8.279 7.466 0.813 RESID 73 (D): N 117.030 117.030 118.997 -1.967 RESID 73 (D): HA 4.327 4.327 4.558 -0.231 RESID 73 (D): CA 54.059 54.059 55.572 -1.513 RESID 73 (D): CB 38.093 38.093 40.888 -2.795 RESID 73 (D): H 7.749 7.749 7.926 -0.177 RESID 74 (A): N 117.995 117.995 119.166 -1.171 RESID 74 (A): HA 4.124 4.124 4.590 -0.466 RESID 74 (A): CA 51.334 51.334 52.688 -1.354 RESID 74 (A): CB 17.659 17.659 20.142 -2.483 RESID 74 (A): H 7.347 7.347 7.496 -0.149 RESID 75 (M): N 112.202 112.202 117.170 -4.968 RESID 75 (M): HA 4.742 4.742 4.535 0.207 RESID 75 (M): CA 50.546 50.546 55.816 -5.270 RESID 75 (M): H 8.057 8.057 7.783 0.274 RESID 76 (D): N 120.043 120.043 120.597 -0.554 RESID 76 (D): HA 4.386 4.386 4.409 -0.023 RESID 76 (D): CA 54.945 54.945 56.566 -1.621 RESID 76 (D): CB 38.604 38.604 41.208 -2.604 RESID 76 (D): H 7.825 7.825 7.646 0.179 RESID 77 (G): N 117.743 117.743 112.233 5.510 RESID 77 (G): CA 43.016 43.016 45.642 -2.627 RESID 77 (G): H 8.636 8.636 8.223 0.413 RESID 78 (A): N 123.755 123.755 123.048 0.707 RESID 78 (A): HA 4.319 4.319 4.490 -0.171 RESID 78 (A): CA 49.036 49.036 51.202 -2.166 RESID 78 (A): CB 17.448 17.448 18.548 -1.100 RESID 78 (A): H 7.909 7.909 7.753 0.156 RESID 79 (V): N 118.703 118.703 119.996 -1.293 RESID 79 (V): HA 4.613 4.613 4.006 0.607 RESID 79 (V): CB 29.572 29.572 33.147 -3.575 RESID 79 (V): H 8.083 8.083 7.443 0.640 RESID 80 (L): N 129.473 129.473 119.158 10.315 RESID 80 (L): HA 4.543 4.543 4.655 -0.112 RESID 80 (L): CA 51.942 51.942 56.412 -4.470 RESID 80 (L): CB 42.585 42.585 42.853 -0.268 RESID 80 (L): H 8.895 8.895 8.562 0.333 RESID 81 (D): N 129.660 129.660 119.216 10.444 RESID 81 (D): HA 4.229 4.229 4.812 -0.583 RESID 81 (D): CA 52.252 52.252 54.309 -2.057 RESID 81 (D): CB 37.272 37.272 41.587 -4.315 RESID 81 (D): H 9.428 9.428 7.698 1.730 RESID 82 (G): N 100.557 100.557 107.432 -6.875 RESID 82 (G): CA 42.881 42.881 45.145 -2.264 RESID 82 (G): H 7.978 7.978 8.412 -0.434 RESID 83 (R): N 120.104 120.104 118.624 1.480 RESID 83 (R): HA 4.550 4.550 4.630 -0.080 RESID 83 (R): CA 51.106 51.106 55.154 -4.048 RESID 83 (R): CB 30.645 30.645 32.322 -1.677 RESID 83 (R): H 7.493 7.493 7.433 0.060 RESID 84 (E): N 121.206 121.206 118.629 2.577 RESID 84 (E): HA 4.303 4.303 4.581 -0.278 RESID 84 (E): CA 53.429 53.429 56.530 -3.101 RESID 84 (E): CB 27.126 27.126 32.465 -5.339 RESID 84 (E): H 8.352 8.352 8.637 -0.285 RESID 85 (L): N 127.970 127.970 118.884 9.086 RESID 85 (L): HA 4.562 4.562 4.811 -0.249 RESID 85 (L): CA 52.523 52.523 53.615 -1.092 RESID 85 (L): CB 40.811 40.811 45.137 -4.326 RESID 85 (L): H 9.349 9.349 7.847 1.502 RESID 86 (R): N 121.001 121.001 121.762 -0.761 RESID 86 (R): HA 5.174 5.174 5.138 0.036 RESID 86 (R): CA 51.595 51.595 54.817 -3.222 RESID 86 (R): CB 29.692 29.692 31.893 -2.201 RESID 86 (R): H 7.512 7.512 8.369 -0.857 RESID 87 (V): N 125.999 125.999 124.768 1.231 RESID 87 (V): HA 4.938 4.938 4.969 -0.031 RESID 87 (V): CA 58.766 58.766 59.761 -0.995 RESID 87 (V): H 9.437 9.437 8.241 1.196 RESID 88 (Q): N 121.684 121.684 124.544 -2.860 RESID 88 (Q): HA 4.969 4.969 4.705 0.264 RESID 88 (Q): CA 50.899 50.899 53.867 -2.968 RESID 88 (Q): CB 31.157 31.157 31.741 -0.584 RESID 88 (Q): H 8.301 8.301 8.720 -0.419 RESID 89 (M): N 121.937 121.937 119.332 2.605 RESID 89 (M): HA 4.529 4.529 4.238 0.291 RESID 89 (M): CA 53.328 53.328 55.237 -1.909 RESID 89 (M): CB 28.750 28.750 32.222 -3.473 RESID 89 (M): H 8.714 8.714 8.896 -0.182 RESID 90 (A): N 126.984 126.984 127.994 -1.010 RESID 90 (A): HA 4.417 4.417 4.194 0.223 RESID 90 (A): CA 49.803 49.803 52.607 -2.804 RESID 90 (A): CB 15.252 15.252 19.703 -4.451 RESID 90 (A): H 8.437 8.437 7.977 0.460 RESID 91 (R): H 9.886 9.886 8.668 1.218 RESID 93 (G): CA 41.736 41.736 44.488 -2.752 RESID 94 (R): N 120.921 120.921 119.964 0.957 RESID 94 (R): H 8.245 8.245 8.276 -0.031 RESID 95 (P): HA 4.593 4.593 4.793 -0.200 RESID 95 (P): CA 58.989 58.989 61.823 -2.834 RESID 96 (P): HA 4.317 4.317 4.442 -0.125 RESID 96 (P): CA 60.395 60.395 63.727 -3.332 RESID 96 (P): CB 29.261 29.261 32.526 -3.265 RESID 97 (D): N 119.855 119.855 117.746 2.109 RESID 97 (D): HA 4.492 4.492 4.759 -0.267 RESID 97 (D): CA 51.415 51.415 53.071 -1.656 RESID 97 (D): CB 38.553 38.553 42.465 -3.912 RESID 97 (D): H 8.196 8.196 7.637 0.559 RESID 98 (S): N 116.150 116.150 115.906 0.244 RESID 98 (S): HA 4.286 4.286 4.360 -0.074 RESID 98 (S): CA 55.729 55.729 59.865 -4.136 RESID 98 (S): CB 61.088 61.088 64.125 -3.037 RESID 98 (S): H 8.070 8.070 8.669 -0.599 RESID 99 (H): N 119.771 119.771 116.494 3.277 RESID 99 (H): CB 27.067 27.067 31.159 -4.092 RESID 99 (H): H 8.322 8.322 8.021 0.301 N HA C CA CB H RESID 3 (Y): 0.919 0.089 ----- ----- -1.301 -0.476 RESID 4 (G): 1.970 ----- ----- ----- ----- 0.550 RESID 5 (R): 4.592 -0.148 ----- -3.557 ----- 0.129 RESID 6 (P): ----- -0.423 ----- -3.711 ----- ----- RESID 7 (P): ----- -0.381 ----- -3.782 ----- ----- RESID 8 (P): ----- -0.543 ----- -2.389 -5.499 ----- RESID 9 (D): 0.852 -0.416 ----- -2.621 -4.702 -0.132 RESID 10 (V): -0.551 0.355 ----- -5.484 -2.503 -0.310 RESID 11 (E): 4.082 -0.238 ----- -0.851 -2.813 -0.318 RESID 12 (G): -0.361 ----- ----- -2.600 ----- 0.102 RESID 13 (M): -0.092 -0.317 ----- ----- -4.106 -0.009 RESID 14 (T): -0.267 0.084 ----- -2.361 -0.828 0.271 RESID 15 (S): -0.277 0.413 ----- ----- -0.659 0.549 RESID 16 (L): -0.082 0.508 ----- -3.784 -1.937 1.111 RESID 17 (K): -2.795 -0.021 ----- -1.448 -3.213 1.069 RESID 18 (V): 10.305 -0.064 ----- -1.680 -4.552 1.477 RESID 19 (D): 1.228 0.084 ----- -2.867 -2.653 0.790 RESID 20 (N): -3.095 0.014 ----- -2.714 -3.467 -0.257 RESID 21 (L): -5.002 0.110 ----- -5.147 -0.615 -0.337 RESID 22 (T): -7.233 -0.116 ----- -3.712 -1.792 -0.108 RESID 23 (Y): 1.562 0.032 ----- -3.529 -3.170 -0.563 RESID 24 (R): -0.448 -0.297 ----- -2.118 -2.576 -0.491 RESID 25 (T): 2.378 -0.682 ----- 1.252 -5.180 -0.374 RESID 26 (S): 9.703 -0.100 ----- -1.968 -3.400 0.098 RESID 27 (P): ----- -0.359 ----- -2.081 ----- ----- RESID 28 (D): -2.042 -0.075 ----- -2.725 -2.485 -0.506 RESID 29 (T): 0.702 -0.345 ----- -2.882 -3.319 0.370 RESID 30 (L): -1.945 -0.179 ----- -2.716 -1.165 -1.058 RESID 31 (R): -0.900 -0.531 ----- -0.147 ----- 0.915 RESID 32 (R): -3.500 -0.066 ----- -2.369 -2.129 0.028 RESID 33 (V): -3.628 0.022 ----- -3.213 -2.248 -0.701 RESID 34 (F): -0.282 -0.419 ----- 0.445 -4.476 0.535 RESID 35 (E): -2.618 1.026 ----- -4.535 -3.183 -0.151 RESID 36 (K): 0.500 -0.262 ----- -2.822 -2.524 -1.050 RESID 37 (Y): -4.060 -0.064 ----- -3.847 -2.473 -0.130 RESID 38 (G): -1.210 ----- ----- -3.768 ----- -0.573 RESID 39 (R): -3.211 -0.183 ----- -0.353 -4.948 -0.019 RESID 40 (V): 12.481 0.005 ----- -1.696 -4.693 0.565 RESID 41 (G): 1.929 ----- ----- -2.461 ----- 0.273 RESID 42 (D): -1.191 0.297 ----- -0.752 ----- -0.272 RESID 43 (V): 4.043 0.227 ----- -1.985 -1.405 0.033 RESID 44 (Y): 1.555 0.179 ----- -1.725 ----- 0.872 RESID 45 (I): 10.140 0.019 ----- -2.490 -3.462 0.057 RESID 46 (P): ----- -0.295 ----- -3.387 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.496 RESID 48 (D): 7.904 -0.322 ----- -1.063 -1.877 1.259 RESID 49 (R): 2.844 -0.316 ----- -2.148 ----- 0.080 RESID 50 (Y): 6.991 -0.268 ----- -0.316 -2.301 1.488 RESID 51 (T): -0.934 -0.268 ----- -2.320 -3.415 1.783 RESID 52 (K): -7.987 0.197 ----- -3.311 ----- -0.325 RESID 53 (E): 3.511 -0.012 ----- -2.878 -2.023 0.149 RESID 54 (S): -2.071 ----- ----- ----- -1.665 0.222 RESID 55 (R): 4.164 0.246 ----- -3.124 ----- 0.020 RESID 56 (G): 0.490 ----- ----- -1.768 ----- -0.161 RESID 57 (F): -2.343 0.516 ----- -3.398 -0.988 -0.707 RESID 58 (A): -4.200 0.286 ----- -5.024 2.929 0.551 RESID 59 (F): -11.565 0.700 ----- -4.031 -2.113 0.702 RESID 60 (V): 0.155 -0.368 ----- -0.247 -2.817 0.981 RESID 61 (R): 2.916 0.751 ----- -4.343 ----- 0.395 RESID 62 (F): -2.174 0.344 ----- -2.245 -1.914 -0.049 RESID 63 (H): 5.090 -0.459 ----- 0.721 -4.834 -0.973 RESID 64 (D): -2.043 0.306 ----- -5.273 -1.131 0.619 RESID 65 (K): 0.592 -0.076 ----- -2.199 -2.127 -0.100 RESID 66 (R): 0.945 -0.047 ----- -2.949 -1.925 -0.133 RESID 67 (D): 0.583 -0.555 ----- -2.320 -2.560 -1.402 RESID 68 (A): -4.615 -0.644 ----- -3.365 -3.084 -1.113 RESID 69 (E): 0.567 -0.298 ----- -1.502 -2.890 -0.408 RESID 70 (D): -0.646 -0.154 ----- -2.285 -3.480 0.307 RESID 71 (A): 1.561 -0.436 ----- -2.762 -1.088 0.767 RESID 72 (M): 1.419 -0.471 ----- -1.319 -2.406 0.813 RESID 73 (D): -1.967 -0.231 ----- -1.513 -2.795 -0.177 RESID 74 (A): -1.171 -0.466 ----- -1.354 -2.483 -0.149 RESID 75 (M): -4.968 0.207 ----- -5.270 ----- 0.274 RESID 76 (D): -0.554 -0.023 ----- -1.621 -2.604 0.179 RESID 77 (G): 5.510 ----- ----- -2.627 ----- 0.413 RESID 78 (A): 0.707 -0.171 ----- -2.166 -1.100 0.156 RESID 79 (V): -1.293 0.607 ----- ----- -3.575 0.640 RESID 80 (L): 10.315 -0.112 ----- -4.470 -0.268 0.333 RESID 81 (D): 10.444 -0.583 ----- -2.057 -4.315 1.730 RESID 82 (G): -6.875 ----- ----- -2.264 ----- -0.434 RESID 83 (R): 1.480 -0.080 ----- -4.048 -1.677 0.060 RESID 84 (E): 2.577 -0.278 ----- -3.101 -5.339 -0.285 RESID 85 (L): 9.086 -0.249 ----- -1.092 -4.326 1.502 RESID 86 (R): -0.761 0.036 ----- -3.222 -2.201 -0.857 RESID 87 (V): 1.231 -0.031 ----- -0.995 ----- 1.196 RESID 88 (Q): -2.860 0.264 ----- -2.968 -0.584 -0.419 RESID 89 (M): 2.605 0.291 ----- -1.909 -3.473 -0.182 RESID 90 (A): -1.010 0.223 ----- -2.804 -4.451 0.460 RESID 91 (R): ----- ----- ----- ----- ----- 1.218 RESID 93 (G): ----- ----- ----- -2.752 ----- ----- RESID 94 (R): 0.957 ----- ----- ----- ----- -0.031 RESID 95 (P): ----- -0.200 ----- -2.834 ----- ----- RESID 96 (P): ----- -0.125 ----- -3.332 -3.265 ----- RESID 97 (D): 2.109 -0.267 ----- -1.656 -3.912 0.559 RESID 98 (S): 0.244 -0.074 ----- -4.136 -3.037 -0.599 RESID 99 (H): 3.277 ----- ----- ----- -4.092 0.301 DATA CS_STAT_INFO N RMS: 4.290 ppm Count: 87 Average Difference: -0.607 +/- 4.272 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 100 Average Difference: 0.059 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.856 ppm Count: 87 Average Difference: 2.530 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 3.052 ppm Count: 71 Average Difference: 2.701 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 89 Average Difference: -0.145 +/- 0.660 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 122.446 -6.081 RESID 2 (S): HA 4.398 4.398 4.308 0.090 RESID 2 (S): CA 55.706 55.706 59.191 -3.485 RESID 2 (S): CB 61.260 61.260 63.816 -2.556 RESID 2 (S): H 8.112 8.112 8.478 -0.366 RESID 3 (Y): N 121.885 121.885 116.076 5.809 RESID 3 (Y): HA 4.634 4.634 4.145 0.489 RESID 3 (Y): CB 36.183 36.183 36.346 -0.163 RESID 3 (Y): H 8.155 8.155 8.329 -0.174 RESID 4 (G): N 109.771 109.771 107.687 2.084 RESID 4 (G): H 8.332 8.332 7.838 0.494 RESID 5 (R): N 121.087 121.087 119.746 1.341 RESID 5 (R): HA 4.541 4.541 4.009 0.532 RESID 5 (R): CA 51.195 51.195 56.026 -4.831 RESID 5 (R): H 8.224 8.224 7.784 0.440 RESID 6 (P): HA 4.239 4.239 4.578 -0.339 RESID 6 (P): CA 58.394 58.394 61.754 -3.360 RESID 7 (P): HA 4.384 4.384 4.676 -0.292 RESID 7 (P): CA 58.572 58.572 62.120 -3.548 RESID 8 (P): HA 4.273 4.273 4.658 -0.385 RESID 8 (P): CA 60.131 60.131 62.490 -2.359 RESID 8 (P): CB 29.097 29.097 33.304 -4.207 RESID 9 (D): N 119.118 119.118 116.118 3.000 RESID 9 (D): HA 4.512 4.512 4.796 -0.284 RESID 9 (D): CA 51.541 51.541 53.878 -2.337 RESID 9 (D): CB 37.499 37.499 40.692 -3.193 RESID 9 (D): H 8.425 8.425 8.439 -0.014 RESID 10 (V): N 118.278 118.278 116.080 2.198 RESID 10 (V): HA 4.206 4.206 3.908 0.298 RESID 10 (V): CA 59.163 59.163 64.547 -5.384 RESID 10 (V): CB 28.998 28.998 31.891 -2.893 RESID 10 (V): H 7.882 7.882 7.950 -0.068 RESID 11 (E): N 123.222 123.222 120.141 3.081 RESID 11 (E): HA 4.048 4.048 4.209 -0.161 RESID 11 (E): CA 55.847 55.847 57.027 -1.180 RESID 11 (E): CB 26.447 26.447 28.709 -2.262 RESID 11 (E): H 8.328 8.328 8.506 -0.178 RESID 12 (G): N 108.993 108.993 108.466 0.527 RESID 12 (G): CA 42.699 42.699 45.273 -2.574 RESID 12 (G): H 8.361 8.361 8.112 0.249 RESID 13 (M): N 118.074 118.074 117.416 0.658 RESID 13 (M): HA 4.584 4.584 4.942 -0.358 RESID 13 (M): CB 31.447 31.447 34.185 -2.738 RESID 13 (M): H 7.493 7.493 7.493 0.000 RESID 14 (T): N 118.968 118.968 117.197 1.771 RESID 14 (T): HA 4.534 4.534 4.107 0.427 RESID 14 (T): CA 60.656 60.656 65.297 -4.641 RESID 14 (T): CB 67.544 67.544 68.908 -1.364 RESID 14 (T): H 8.993 8.993 8.608 0.385 RESID 15 (S): N 123.365 123.365 114.918 8.447 RESID 15 (S): HA 5.017 5.017 4.118 0.899 RESID 15 (S): CB 61.787 61.787 61.734 0.053 RESID 15 (S): H 9.097 9.097 7.849 1.248 RESID 16 (L): N 124.488 124.488 121.550 2.938 RESID 16 (L): HA 5.008 5.008 4.086 0.922 RESID 16 (L): CA 50.359 50.359 56.070 -5.711 RESID 16 (L): CB 41.102 41.102 43.303 -2.201 RESID 16 (L): H 9.495 9.495 7.448 2.047 RESID 17 (K): N 123.276 123.276 117.450 5.826 RESID 17 (K): HA 4.881 4.881 5.274 -0.393 RESID 17 (K): CA 52.425 52.425 54.189 -1.764 RESID 17 (K): CB 32.331 32.331 36.308 -3.977 RESID 17 (K): H 9.239 9.239 8.825 0.414 RESID 18 (V): N 130.086 130.086 119.635 10.451 RESID 18 (V): HA 4.774 4.774 4.772 0.002 RESID 18 (V): CA 58.226 58.226 60.950 -2.724 RESID 18 (V): CB 30.922 30.922 35.567 -4.645 RESID 18 (V): H 9.136 9.136 7.651 1.485 RESID 19 (D): N 125.621 125.621 122.826 2.795 RESID 19 (D): HA 5.178 5.178 5.025 0.153 RESID 19 (D): CA 50.614 50.614 52.953 -2.339 RESID 19 (D): CB 42.547 42.547 45.174 -2.627 RESID 19 (D): H 9.312 9.312 9.043 0.269 RESID 20 (N): N 112.496 112.496 114.959 -2.463 RESID 20 (N): HA 4.477 4.477 4.494 -0.017 RESID 20 (N): CA 51.016 51.016 53.800 -2.784 RESID 20 (N): CB 34.619 34.619 37.623 -3.004 RESID 20 (N): H 8.438 8.438 8.722 -0.284 RESID 21 (L): N 114.844 114.844 118.820 -3.976 RESID 21 (L): HA 4.363 4.363 4.179 0.184 RESID 21 (L): CA 51.007 51.007 55.567 -4.560 RESID 21 (L): CB 41.016 41.016 41.052 -0.036 RESID 21 (L): H 7.477 7.477 7.789 -0.312 RESID 22 (T): N 111.571 111.571 116.858 -5.287 RESID 22 (T): HA 4.361 4.361 4.408 -0.047 RESID 22 (T): CA 58.212 58.212 61.530 -3.318 RESID 22 (T): CB 68.233 68.233 70.185 -1.952 RESID 22 (T): H 8.341 8.341 7.783 0.558 RESID 23 (Y): N 122.008 122.008 119.906 2.102 RESID 23 (Y): HA 4.310 4.310 4.350 -0.040 RESID 23 (Y): CA 56.576 56.576 59.627 -3.050 RESID 23 (Y): CB 34.185 34.185 37.295 -3.110 RESID 23 (Y): H 8.587 8.587 8.905 -0.318 RESID 24 (R): N 114.767 114.767 114.925 -0.158 RESID 24 (R): HA 4.263 4.263 4.597 -0.334 RESID 24 (R): CA 53.096 53.096 55.601 -2.505 RESID 24 (R): CB 27.404 27.404 30.432 -3.028 RESID 24 (R): H 7.262 7.262 7.754 -0.492 RESID 25 (T): N 119.267 119.267 116.902 2.365 RESID 25 (T): HA 4.015 4.015 4.666 -0.651 RESID 25 (T): CA 62.247 62.247 61.150 1.097 RESID 25 (T): CB 65.785 65.785 71.366 -5.581 RESID 25 (T): H 7.348 7.348 7.668 -0.320 RESID 26 (S): N 124.341 124.341 114.937 9.404 RESID 26 (S): HA 4.861 4.861 4.972 -0.111 RESID 26 (S): CA 52.864 52.864 55.498 -2.634 RESID 26 (S): CB 61.783 61.783 64.453 -2.670 RESID 26 (S): H 8.319 8.319 8.082 0.237 RESID 27 (P): HA 4.010 4.010 4.375 -0.365 RESID 27 (P): CA 63.083 63.083 64.804 -1.721 RESID 28 (D): N 115.615 115.615 118.061 -2.446 RESID 28 (D): HA 4.376 4.376 4.456 -0.080 RESID 28 (D): CA 54.681 54.681 57.997 -3.316 RESID 28 (D): CB 38.252 38.252 40.401 -2.149 RESID 28 (D): H 8.020 8.020 8.556 -0.536 RESID 29 (T): N 118.079 118.079 117.374 0.705 RESID 29 (T): HA 3.902 3.902 4.226 -0.324 RESID 29 (T): CA 63.729 63.729 66.275 -2.546 RESID 29 (T): CB 65.634 65.634 68.904 -3.270 RESID 29 (T): H 7.766 7.766 7.500 0.266 RESID 30 (L): N 118.985 118.985 120.254 -1.269 RESID 30 (L): HA 4.053 4.053 4.241 -0.188 RESID 30 (L): CA 54.978 54.978 57.573 -2.595 RESID 30 (L): CB 39.831 39.831 40.980 -1.149 RESID 30 (L): H 7.495 7.495 8.315 -0.820 RESID 31 (R): N 119.245 119.245 120.403 -1.158 RESID 31 (R): HA 3.644 3.644 4.214 -0.570 RESID 31 (R): CA 58.356 58.356 58.549 -0.193 RESID 31 (R): H 8.583 8.583 7.855 0.728 RESID 32 (R): N 115.695 115.695 118.172 -2.477 RESID 32 (R): HA 4.072 4.072 4.255 -0.183 RESID 32 (R): CA 56.674 56.674 58.245 -1.571 RESID 32 (R): CB 27.558 27.558 29.174 -1.616 RESID 32 (R): H 7.707 7.707 7.727 -0.020 RESID 33 (V): N 115.500 115.500 117.991 -2.491 RESID 33 (V): HA 3.892 3.892 4.045 -0.153 RESID 33 (V): CA 62.656 62.656 65.424 -2.768 RESID 33 (V): CB 29.556 29.556 32.408 -2.852 RESID 33 (V): H 7.739 7.739 8.027 -0.288 RESID 34 (F): N 116.290 116.290 115.815 0.475 RESID 34 (F): HA 4.498 4.498 4.926 -0.428 RESID 34 (F): CA 60.028 60.028 59.263 0.765 RESID 34 (F): CB 36.192 36.192 40.847 -4.655 RESID 34 (F): H 8.253 8.253 7.625 0.628 RESID 35 (E): N 119.333 119.333 121.598 -2.265 RESID 35 (E): HA 5.035 5.035 4.027 1.008 RESID 35 (E): CA 54.982 54.982 59.501 -4.519 RESID 35 (E): CB 26.174 26.174 29.586 -3.412 RESID 35 (E): H 8.583 8.583 8.691 -0.108 RESID 36 (K): N 118.341 118.341 117.688 0.653 RESID 36 (K): HA 3.892 3.892 4.121 -0.229 RESID 36 (K): CA 55.459 55.459 58.210 -2.751 RESID 36 (K): CB 29.224 29.224 31.544 -2.320 RESID 36 (K): H 6.871 6.871 8.405 -1.534 RESID 37 (Y): N 115.014 115.014 118.873 -3.859 RESID 37 (Y): HA 4.307 4.307 4.350 -0.043 RESID 37 (Y): CA 56.234 56.234 60.048 -3.814 RESID 37 (Y): CB 36.635 36.635 39.019 -2.384 RESID 37 (Y): H 7.611 7.611 7.676 -0.065 RESID 38 (G): N 104.741 104.741 105.731 -0.990 RESID 38 (G): CA 41.629 41.629 45.376 -3.747 RESID 38 (G): H 7.356 7.356 7.927 -0.571 RESID 39 (R): N 115.783 115.783 119.035 -3.252 RESID 39 (R): HA 4.368 4.368 4.572 -0.204 RESID 39 (R): CA 54.703 54.703 54.920 -0.217 RESID 39 (R): CB 27.852 27.852 32.869 -5.017 RESID 39 (R): H 7.990 7.990 8.008 -0.018 RESID 40 (V): N 130.246 130.246 118.488 11.758 RESID 40 (V): HA 3.699 3.699 3.656 0.043 RESID 40 (V): CA 59.483 59.483 61.319 -1.836 RESID 40 (V): CB 30.299 30.299 34.663 -4.364 RESID 40 (V): H 8.846 8.846 8.296 0.550 RESID 41 (G): N 114.952 114.952 113.147 1.805 RESID 41 (G): CA 42.905 42.905 44.793 -1.888 RESID 41 (G): H 8.943 8.943 8.533 0.410 RESID 42 (D): N 115.344 115.344 118.154 -2.810 RESID 42 (D): HA 4.712 4.712 4.826 -0.114 RESID 42 (D): CA 52.514 52.514 53.549 -1.035 RESID 42 (D): H 7.224 7.224 7.534 -0.310 RESID 43 (V): N 122.703 122.703 122.256 0.447 RESID 43 (V): HA 4.723 4.723 4.354 0.369 RESID 43 (V): CA 59.347 59.347 61.474 -2.127 RESID 43 (V): CB 32.582 32.582 33.279 -0.697 RESID 43 (V): H 7.551 7.551 8.536 -0.985 RESID 44 (Y): N 125.956 125.956 129.436 -3.480 RESID 44 (Y): HA 4.971 4.971 4.708 0.263 RESID 44 (Y): CA 53.306 53.306 57.372 -4.066 RESID 44 (Y): H 9.023 9.023 8.195 0.828 RESID 45 (I): N 129.856 129.856 121.111 8.745 RESID 45 (I): HA 4.256 4.256 4.346 -0.090 RESID 45 (I): CA 55.398 55.398 57.837 -2.439 RESID 45 (I): CB 36.314 36.314 40.861 -4.547 RESID 45 (I): H 8.231 8.231 7.655 0.576 RESID 46 (P): HA 3.904 3.904 4.320 -0.416 RESID 46 (P): CA 59.641 59.641 62.008 -2.367 RESID 47 (R): H 8.593 8.593 7.654 0.939 RESID 48 (D): N 125.712 125.712 121.028 4.684 RESID 48 (D): HA 4.382 4.382 4.203 0.179 RESID 48 (D): CA 52.459 52.459 55.566 -3.107 RESID 48 (D): CB 41.308 41.308 40.298 1.010 RESID 48 (D): H 8.948 8.948 8.337 0.611 RESID 49 (R): N 125.207 125.207 118.572 6.635 RESID 49 (R): HA 3.696 3.696 4.275 -0.579 RESID 49 (R): CA 55.614 55.614 56.898 -1.284 RESID 49 (R): H 8.688 8.688 8.544 0.144 RESID 50 (Y): N 117.911 117.911 114.287 3.624 RESID 50 (Y): HA 4.594 4.594 4.882 -0.288 RESID 50 (Y): CA 56.766 56.766 57.103 -0.337 RESID 50 (Y): CB 36.187 36.187 38.903 -2.716 RESID 50 (Y): H 8.449 8.449 7.786 0.663 RESID 51 (T): N 110.450 110.450 109.749 0.701 RESID 51 (T): HA 4.230 4.230 4.179 0.051 RESID 51 (T): CA 59.620 59.620 60.673 -1.053 RESID 51 (T): CB 67.745 67.745 70.191 -2.446 RESID 51 (T): H 9.141 9.141 7.366 1.775 RESID 52 (K): N 113.570 113.570 119.083 -5.513 RESID 52 (K): HA 3.955 3.955 4.216 -0.261 RESID 52 (K): CA 54.428 54.428 57.651 -3.223 RESID 52 (K): H 7.821 7.821 8.196 -0.375 RESID 53 (E): N 118.364 118.364 116.698 1.666 RESID 53 (E): HA 4.380 4.380 4.509 -0.129 RESID 53 (E): CA 52.641 52.641 54.511 -1.870 RESID 53 (E): CB 28.841 28.841 33.023 -4.182 RESID 53 (E): H 7.714 7.714 7.486 0.229 RESID 54 (S): N 115.692 115.692 113.883 1.809 RESID 54 (S): CB 61.369 61.369 64.591 -3.222 RESID 54 (S): H 8.705 8.705 8.376 0.329 RESID 55 (R): N 122.170 122.170 120.140 2.030 RESID 55 (R): HA 4.317 4.317 4.451 -0.134 RESID 55 (R): CA 53.794 53.794 54.809 -1.014 RESID 55 (R): H 7.934 7.934 8.431 -0.497 RESID 56 (G): N 106.948 106.948 109.230 -2.282 RESID 56 (G): CA 43.275 43.275 45.971 -2.696 RESID 56 (G): H 8.557 8.557 7.803 0.754 RESID 57 (F): N 113.487 113.487 112.707 0.780 RESID 57 (F): HA 5.592 5.592 4.987 0.605 RESID 57 (F): CA 51.911 51.911 54.620 -2.709 RESID 57 (F): CB 39.778 39.778 40.932 -1.154 RESID 57 (F): H 6.936 6.936 6.864 0.072 RESID 58 (A): N 117.841 117.841 122.518 -4.677 RESID 58 (A): HA 4.748 4.748 4.666 0.082 RESID 58 (A): CA 46.535 46.535 51.283 -4.748 RESID 58 (A): CB 23.598 23.598 20.909 2.689 RESID 58 (A): H 8.848 8.848 8.339 0.509 RESID 59 (F): N 115.981 115.981 128.178 -12.197 RESID 59 (F): HA 5.673 5.673 4.894 0.779 RESID 59 (F): CA 53.862 53.862 57.595 -3.733 RESID 59 (F): CB 37.898 37.898 39.402 -1.504 RESID 59 (F): H 8.824 8.824 8.350 0.474 RESID 60 (V): N 123.120 123.120 128.039 -4.919 RESID 60 (V): HA 4.304 4.304 4.126 0.178 RESID 60 (V): CA 58.931 58.931 62.354 -3.423 RESID 60 (V): CB 31.429 31.429 32.846 -1.417 RESID 60 (V): H 8.581 8.581 7.933 0.648 RESID 61 (R): N 123.954 123.954 121.446 2.508 RESID 61 (R): HA 5.552 5.552 5.137 0.415 RESID 61 (R): CA 50.515 50.515 54.453 -3.938 RESID 61 (R): H 8.727 8.727 8.812 -0.085 RESID 62 (F): N 121.921 121.921 122.915 -0.994 RESID 62 (F): HA 4.903 4.903 4.627 0.276 RESID 62 (F): CA 54.566 54.566 56.026 -1.460 RESID 62 (F): CB 39.886 39.886 42.752 -2.866 RESID 62 (F): H 9.127 9.127 8.281 0.846 RESID 63 (H): N 120.064 120.064 114.694 5.370 RESID 63 (H): HA 4.338 4.338 4.906 -0.568 RESID 63 (H): CA 57.261 57.261 55.800 1.461 RESID 63 (H): CB 27.288 27.288 32.052 -4.764 RESID 63 (H): H 7.982 7.982 8.911 -0.929 RESID 64 (D): N 119.665 119.665 122.240 -2.575 RESID 64 (D): HA 5.059 5.059 4.797 0.262 RESID 64 (D): CA 50.195 50.195 55.294 -5.099 RESID 64 (D): CB 41.098 41.098 41.748 -0.650 RESID 64 (D): H 9.096 9.096 8.502 0.594 RESID 65 (K): N 127.804 127.804 127.616 0.188 RESID 65 (K): HA 3.845 3.845 3.918 -0.073 RESID 65 (K): CA 57.396 57.396 59.462 -2.066 RESID 65 (K): CB 30.246 30.246 32.395 -2.148 RESID 65 (K): H 8.784 8.784 8.870 -0.086 RESID 66 (R): N 118.451 118.451 117.472 0.979 RESID 66 (R): HA 4.070 4.070 4.125 -0.055 RESID 66 (R): CA 56.139 56.139 59.096 -2.957 RESID 66 (R): CB 26.766 26.766 28.651 -1.885 RESID 66 (R): H 8.600 8.600 8.737 -0.137 RESID 67 (D): N 119.627 119.627 119.316 0.311 RESID 67 (D): HA 4.194 4.194 4.722 -0.528 RESID 67 (D): CA 54.233 54.233 56.779 -2.546 RESID 67 (D): CB 37.996 37.996 40.517 -2.521 RESID 67 (D): H 7.089 7.089 8.501 -1.412 RESID 68 (A): N 119.421 119.421 123.752 -4.331 RESID 68 (A): HA 2.964 2.964 3.622 -0.658 RESID 68 (A): CA 51.703 51.703 55.000 -3.297 RESID 68 (A): CB 15.668 15.668 18.775 -3.107 RESID 68 (A): H 6.832 6.832 7.898 -1.066 RESID 69 (E): N 117.506 117.506 117.645 -0.139 RESID 69 (E): HA 3.658 3.658 3.927 -0.269 RESID 69 (E): CA 57.162 57.162 58.897 -1.735 RESID 69 (E): CB 26.425 26.425 29.385 -2.960 RESID 69 (E): H 8.011 8.011 8.586 -0.575 RESID 70 (D): N 120.487 120.487 120.525 -0.038 RESID 70 (D): HA 4.266 4.266 4.418 -0.152 RESID 70 (D): CA 54.488 54.488 56.862 -2.374 RESID 70 (D): CB 37.462 37.462 41.056 -3.594 RESID 70 (D): H 8.020 8.020 7.637 0.383 RESID 71 (A): N 122.179 122.179 120.482 1.697 RESID 71 (A): HA 2.775 2.775 3.243 -0.468 RESID 71 (A): CA 51.745 51.745 54.490 -2.745 RESID 71 (A): CB 17.208 17.208 18.462 -1.254 RESID 71 (A): H 8.118 8.118 7.289 0.829 RESID 72 (M): N 118.380 118.380 115.466 2.914 RESID 72 (M): HA 3.655 3.655 4.190 -0.535 RESID 72 (M): CA 57.188 57.188 58.489 -1.302 RESID 72 (M): CB 30.409 30.409 32.795 -2.386 RESID 72 (M): H 8.279 8.279 7.500 0.779 RESID 73 (D): N 117.030 117.030 119.790 -2.760 RESID 73 (D): HA 4.327 4.327 4.535 -0.208 RESID 73 (D): CA 54.059 54.059 55.573 -1.514 RESID 73 (D): CB 38.093 38.093 40.906 -2.812 RESID 73 (D): H 7.749 7.749 7.777 -0.028 RESID 74 (A): N 117.995 117.995 119.819 -1.824 RESID 74 (A): HA 4.124 4.124 4.573 -0.449 RESID 74 (A): CA 51.334 51.334 52.647 -1.312 RESID 74 (A): CB 17.659 17.659 20.557 -2.898 RESID 74 (A): H 7.347 7.347 7.279 0.068 RESID 75 (M): N 112.202 112.202 116.344 -4.142 RESID 75 (M): HA 4.742 4.742 4.523 0.219 RESID 75 (M): CA 50.546 50.546 55.279 -4.733 RESID 75 (M): H 8.057 8.057 7.554 0.503 RESID 76 (D): N 120.043 120.043 121.512 -1.469 RESID 76 (D): HA 4.386 4.386 4.474 -0.088 RESID 76 (D): CA 54.945 54.945 56.313 -1.368 RESID 76 (D): CB 38.604 38.604 41.017 -2.413 RESID 76 (D): H 7.825 7.825 7.550 0.275 RESID 77 (G): N 117.743 117.743 112.297 5.446 RESID 77 (G): CA 43.016 43.016 45.636 -2.620 RESID 77 (G): H 8.636 8.636 7.970 0.666 RESID 78 (A): N 123.755 123.755 122.302 1.453 RESID 78 (A): HA 4.319 4.319 4.411 -0.092 RESID 78 (A): CA 49.036 49.036 51.425 -2.389 RESID 78 (A): CB 17.448 17.448 17.733 -0.285 RESID 78 (A): H 7.909 7.909 7.904 0.005 RESID 79 (V): N 118.703 118.703 119.878 -1.175 RESID 79 (V): HA 4.613 4.613 4.011 0.602 RESID 79 (V): CB 29.572 29.572 33.139 -3.567 RESID 79 (V): H 8.083 8.083 7.616 0.467 RESID 80 (L): N 129.473 129.473 119.327 10.146 RESID 80 (L): HA 4.543 4.543 4.665 -0.122 RESID 80 (L): CA 51.942 51.942 56.075 -4.133 RESID 80 (L): CB 42.585 42.585 42.960 -0.375 RESID 80 (L): H 8.895 8.895 8.471 0.424 RESID 81 (D): N 129.660 129.660 119.589 10.071 RESID 81 (D): HA 4.229 4.229 4.828 -0.599 RESID 81 (D): CA 52.252 52.252 54.298 -2.046 RESID 81 (D): CB 37.272 37.272 41.680 -4.408 RESID 81 (D): H 9.428 9.428 7.754 1.674 RESID 82 (G): N 100.557 100.557 107.306 -6.749 RESID 82 (G): CA 42.881 42.881 45.168 -2.287 RESID 82 (G): H 7.978 7.978 8.413 -0.435 RESID 83 (R): N 120.104 120.104 118.789 1.315 RESID 83 (R): HA 4.550 4.550 4.601 -0.051 RESID 83 (R): CA 51.106 51.106 55.358 -4.253 RESID 83 (R): CB 30.645 30.645 32.336 -1.691 RESID 83 (R): H 7.493 7.493 7.502 -0.009 RESID 84 (E): N 121.206 121.206 118.756 2.450 RESID 84 (E): HA 4.303 4.303 4.554 -0.251 RESID 84 (E): CA 53.429 53.429 56.449 -3.020 RESID 84 (E): CB 27.126 27.126 32.486 -5.360 RESID 84 (E): H 8.352 8.352 8.611 -0.259 RESID 85 (L): N 127.970 127.970 118.236 9.734 RESID 85 (L): HA 4.562 4.562 4.883 -0.321 RESID 85 (L): CA 52.523 52.523 54.170 -1.647 RESID 85 (L): CB 40.811 40.811 45.813 -5.002 RESID 85 (L): H 9.349 9.349 7.733 1.616 RESID 86 (R): N 121.001 121.001 120.283 0.718 RESID 86 (R): HA 5.174 5.174 5.291 -0.117 RESID 86 (R): CA 51.595 51.595 54.724 -3.129 RESID 86 (R): CB 29.692 29.692 33.361 -3.669 RESID 86 (R): H 7.512 7.512 8.390 -0.878 RESID 87 (V): N 125.999 125.999 123.509 2.490 RESID 87 (V): HA 4.938 4.938 4.862 0.076 RESID 87 (V): CA 58.766 58.766 60.853 -2.087 RESID 87 (V): H 9.437 9.437 9.210 0.227 RESID 88 (Q): N 121.684 121.684 122.352 -0.668 RESID 88 (Q): HA 4.969 4.969 4.580 0.389 RESID 88 (Q): CA 50.899 50.899 53.781 -2.882 RESID 88 (Q): CB 31.157 31.157 33.785 -2.628 RESID 88 (Q): H 8.301 8.301 8.472 -0.171 RESID 89 (M): N 121.937 121.937 119.889 2.048 RESID 89 (M): HA 4.529 4.529 4.343 0.186 RESID 89 (M): CA 53.328 53.328 54.899 -1.571 RESID 89 (M): CB 28.750 28.750 32.575 -3.825 RESID 89 (M): H 8.714 8.714 8.714 -0.000 RESID 90 (A): N 126.984 126.984 126.878 0.106 RESID 90 (A): HA 4.417 4.417 4.325 0.092 RESID 90 (A): CA 49.803 49.803 52.153 -2.350 RESID 90 (A): CB 15.252 15.252 19.971 -4.720 RESID 90 (A): H 8.437 8.437 8.118 0.319 RESID 91 (R): H 9.886 9.886 8.499 1.387 RESID 93 (G): CA 41.736 41.736 44.313 -2.577 RESID 94 (R): N 120.921 120.921 118.917 2.004 RESID 94 (R): H 8.245 8.245 8.149 0.096 RESID 95 (P): HA 4.593 4.593 4.444 0.149 RESID 95 (P): CA 58.989 58.989 62.322 -3.333 RESID 96 (P): HA 4.317 4.317 4.326 -0.009 RESID 96 (P): CA 60.395 60.395 64.048 -3.653 RESID 96 (P): CB 29.261 29.261 32.429 -3.168 RESID 97 (D): N 119.855 119.855 117.935 1.920 RESID 97 (D): HA 4.492 4.492 4.584 -0.092 RESID 97 (D): CA 51.415 51.415 53.818 -2.403 RESID 97 (D): CB 38.553 38.553 42.641 -4.088 RESID 97 (D): H 8.196 8.196 7.968 0.228 RESID 98 (S): N 116.150 116.150 115.132 1.018 RESID 98 (S): HA 4.286 4.286 4.630 -0.344 RESID 98 (S): CA 55.729 55.729 58.066 -2.337 RESID 98 (S): CB 61.088 61.088 64.244 -3.156 RESID 98 (S): H 8.070 8.070 8.279 -0.209 RESID 99 (H): N 119.771 119.771 113.243 6.528 RESID 99 (H): CB 27.067 27.067 30.901 -3.834 RESID 99 (H): H 8.322 8.322 7.370 0.952 N HA C CA CB H RESID 3 (Y): 5.809 0.489 ----- ----- -0.163 -0.174 RESID 4 (G): 2.084 ----- ----- ----- ----- 0.494 RESID 5 (R): 1.341 0.532 ----- -4.831 ----- 0.440 RESID 6 (P): ----- -0.339 ----- -3.360 ----- ----- RESID 7 (P): ----- -0.292 ----- -3.548 ----- ----- RESID 8 (P): ----- -0.385 ----- -2.359 -4.207 ----- RESID 9 (D): 3.000 -0.284 ----- -2.337 -3.193 -0.014 RESID 10 (V): 2.198 0.298 ----- -5.384 -2.893 -0.068 RESID 11 (E): 3.081 -0.161 ----- -1.180 -2.262 -0.178 RESID 12 (G): 0.527 ----- ----- -2.574 ----- 0.249 RESID 13 (M): 0.658 -0.358 ----- ----- -2.738 0.000 RESID 14 (T): 1.771 0.427 ----- -4.641 -1.364 0.385 RESID 15 (S): 8.447 0.899 ----- ----- 0.053 1.248 RESID 16 (L): 2.938 0.922 ----- -5.711 -2.201 2.047 RESID 17 (K): 5.826 -0.393 ----- -1.764 -3.977 0.414 RESID 18 (V): 10.451 0.002 ----- -2.724 -4.645 1.485 RESID 19 (D): 2.795 0.153 ----- -2.339 -2.627 0.269 RESID 20 (N): -2.463 -0.017 ----- -2.784 -3.004 -0.284 RESID 21 (L): -3.976 0.184 ----- -4.560 -0.036 -0.312 RESID 22 (T): -5.287 -0.047 ----- -3.318 -1.952 0.558 RESID 23 (Y): 2.102 -0.040 ----- -3.050 -3.110 -0.318 RESID 24 (R): -0.158 -0.334 ----- -2.505 -3.028 -0.492 RESID 25 (T): 2.365 -0.651 ----- 1.097 -5.581 -0.320 RESID 26 (S): 9.404 -0.111 ----- -2.634 -2.670 0.237 RESID 27 (P): ----- -0.365 ----- -1.721 ----- ----- RESID 28 (D): -2.446 -0.080 ----- -3.316 -2.149 -0.536 RESID 29 (T): 0.705 -0.324 ----- -2.546 -3.270 0.266 RESID 30 (L): -1.269 -0.188 ----- -2.595 -1.149 -0.820 RESID 31 (R): -1.158 -0.570 ----- -0.193 ----- 0.728 RESID 32 (R): -2.477 -0.183 ----- -1.571 -1.616 -0.020 RESID 33 (V): -2.491 -0.153 ----- -2.768 -2.852 -0.288 RESID 34 (F): 0.475 -0.428 ----- 0.765 -4.655 0.628 RESID 35 (E): -2.265 1.008 ----- -4.519 -3.412 -0.108 RESID 36 (K): 0.653 -0.229 ----- -2.751 -2.320 -1.534 RESID 37 (Y): -3.859 -0.043 ----- -3.814 -2.384 -0.065 RESID 38 (G): -0.990 ----- ----- -3.747 ----- -0.571 RESID 39 (R): -3.252 -0.204 ----- -0.217 -5.017 -0.018 RESID 40 (V): 11.758 0.043 ----- -1.836 -4.364 0.550 RESID 41 (G): 1.805 ----- ----- -1.888 ----- 0.410 RESID 42 (D): -2.810 -0.114 ----- -1.035 ----- -0.310 RESID 43 (V): 0.447 0.369 ----- -2.127 -0.697 -0.985 RESID 44 (Y): -3.480 0.263 ----- -4.066 ----- 0.828 RESID 45 (I): 8.745 -0.090 ----- -2.439 -4.547 0.576 RESID 46 (P): ----- -0.416 ----- -2.367 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.939 RESID 48 (D): 4.684 0.179 ----- -3.107 1.010 0.611 RESID 49 (R): 6.635 -0.579 ----- -1.284 ----- 0.144 RESID 50 (Y): 3.624 -0.288 ----- -0.337 -2.716 0.663 RESID 51 (T): 0.701 0.051 ----- -1.053 -2.446 1.775 RESID 52 (K): -5.513 -0.261 ----- -3.223 ----- -0.375 RESID 53 (E): 1.666 -0.129 ----- -1.870 -4.182 0.229 RESID 54 (S): 1.809 ----- ----- ----- -3.222 0.329 RESID 55 (R): 2.030 -0.134 ----- -1.014 ----- -0.497 RESID 56 (G): -2.282 ----- ----- -2.696 ----- 0.754 RESID 57 (F): 0.780 0.605 ----- -2.709 -1.154 0.072 RESID 58 (A): -4.677 0.082 ----- -4.748 2.689 0.509 RESID 59 (F): -12.197 0.779 ----- -3.733 -1.504 0.474 RESID 60 (V): -4.919 0.178 ----- -3.423 -1.417 0.648 RESID 61 (R): 2.508 0.415 ----- -3.938 ----- -0.085 RESID 62 (F): -0.994 0.276 ----- -1.460 -2.866 0.846 RESID 63 (H): 5.370 -0.568 ----- 1.461 -4.764 -0.929 RESID 64 (D): -2.575 0.262 ----- -5.099 -0.650 0.594 RESID 65 (K): 0.188 -0.073 ----- -2.066 -2.148 -0.086 RESID 66 (R): 0.979 -0.055 ----- -2.957 -1.885 -0.137 RESID 67 (D): 0.311 -0.528 ----- -2.546 -2.521 -1.412 RESID 68 (A): -4.331 -0.658 ----- -3.297 -3.107 -1.066 RESID 69 (E): -0.139 -0.269 ----- -1.735 -2.960 -0.575 RESID 70 (D): -0.038 -0.152 ----- -2.374 -3.594 0.383 RESID 71 (A): 1.697 -0.468 ----- -2.745 -1.254 0.829 RESID 72 (M): 2.914 -0.535 ----- -1.302 -2.386 0.779 RESID 73 (D): -2.760 -0.208 ----- -1.514 -2.812 -0.028 RESID 74 (A): -1.824 -0.449 ----- -1.312 -2.898 0.068 RESID 75 (M): -4.142 0.219 ----- -4.733 ----- 0.503 RESID 76 (D): -1.469 -0.088 ----- -1.368 -2.413 0.275 RESID 77 (G): 5.446 ----- ----- -2.620 ----- 0.666 RESID 78 (A): 1.453 -0.092 ----- -2.389 -0.285 0.005 RESID 79 (V): -1.175 0.602 ----- ----- -3.567 0.467 RESID 80 (L): 10.146 -0.122 ----- -4.133 -0.375 0.424 RESID 81 (D): 10.071 -0.599 ----- -2.046 -4.408 1.674 RESID 82 (G): -6.749 ----- ----- -2.287 ----- -0.435 RESID 83 (R): 1.315 -0.051 ----- -4.253 -1.691 -0.009 RESID 84 (E): 2.450 -0.251 ----- -3.020 -5.360 -0.259 RESID 85 (L): 9.734 -0.321 ----- -1.647 -5.002 1.616 RESID 86 (R): 0.718 -0.117 ----- -3.129 -3.669 -0.878 RESID 87 (V): 2.490 0.076 ----- -2.087 ----- 0.227 RESID 88 (Q): -0.668 0.389 ----- -2.882 -2.628 -0.171 RESID 89 (M): 2.048 0.186 ----- -1.571 -3.825 -0.000 RESID 90 (A): 0.106 0.092 ----- -2.350 -4.720 0.319 RESID 91 (R): ----- ----- ----- ----- ----- 1.387 RESID 93 (G): ----- ----- ----- -2.577 ----- ----- RESID 94 (R): 2.004 ----- ----- ----- ----- 0.096 RESID 95 (P): ----- 0.149 ----- -3.333 ----- ----- RESID 96 (P): ----- -0.009 ----- -3.653 -3.168 ----- RESID 97 (D): 1.920 -0.092 ----- -2.403 -4.088 0.228 RESID 98 (S): 1.018 -0.344 ----- -2.337 -3.156 -0.209 RESID 99 (H): 6.528 ----- ----- ----- -3.834 0.952 DATA CS_STAT_INFO N RMS: 4.353 ppm Count: 87 Average Difference: -0.940 +/- 4.275 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 100 Average Difference: 0.035 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.897 ppm Count: 87 Average Difference: 2.571 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 3.078 ppm Count: 71 Average Difference: 2.670 +/- 1.543 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 89 Average Difference: -0.184 +/- 0.664 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 116.447 -0.082 RESID 2 (S): HA 4.398 4.398 4.789 -0.391 RESID 2 (S): CA 55.706 55.706 57.345 -1.639 RESID 2 (S): CB 61.260 61.260 64.969 -3.708 RESID 2 (S): H 8.112 8.112 8.194 -0.082 RESID 3 (Y): N 121.885 121.885 121.635 0.250 RESID 3 (Y): HA 4.634 4.634 4.263 0.371 RESID 3 (Y): CB 36.183 36.183 38.392 -2.209 RESID 3 (Y): H 8.155 8.155 8.769 -0.614 RESID 4 (G): N 109.771 109.771 108.643 1.128 RESID 4 (G): H 8.332 8.332 8.457 -0.125 RESID 5 (R): N 121.087 121.087 120.399 0.688 RESID 5 (R): HA 4.541 4.541 4.635 -0.094 RESID 5 (R): CA 51.195 51.195 54.297 -3.103 RESID 5 (R): H 8.224 8.224 8.280 -0.056 RESID 6 (P): HA 4.239 4.239 4.732 -0.493 RESID 6 (P): CA 58.394 58.394 62.124 -3.730 RESID 7 (P): HA 4.384 4.384 4.667 -0.283 RESID 7 (P): CA 58.572 58.572 62.033 -3.461 RESID 8 (P): HA 4.273 4.273 4.733 -0.460 RESID 8 (P): CA 60.131 60.131 62.502 -2.371 RESID 8 (P): CB 29.097 29.097 32.870 -3.773 RESID 9 (D): N 119.118 119.118 116.688 2.430 RESID 9 (D): HA 4.512 4.512 4.797 -0.285 RESID 9 (D): CA 51.541 51.541 53.860 -2.319 RESID 9 (D): CB 37.499 37.499 40.752 -3.253 RESID 9 (D): H 8.425 8.425 8.548 -0.123 RESID 10 (V): N 118.278 118.278 117.000 1.278 RESID 10 (V): HA 4.206 4.206 3.881 0.325 RESID 10 (V): CA 59.163 59.163 63.737 -4.574 RESID 10 (V): CB 28.998 28.998 31.587 -2.589 RESID 10 (V): H 7.882 7.882 7.980 -0.098 RESID 11 (E): N 123.222 123.222 119.725 3.497 RESID 11 (E): HA 4.048 4.048 4.155 -0.107 RESID 11 (E): CA 55.847 55.847 57.569 -1.722 RESID 11 (E): CB 26.447 26.447 29.376 -2.929 RESID 11 (E): H 8.328 8.328 8.367 -0.038 RESID 12 (G): N 108.993 108.993 106.598 2.395 RESID 12 (G): CA 42.699 42.699 44.856 -2.157 RESID 12 (G): H 8.361 8.361 7.564 0.797 RESID 13 (M): N 118.074 118.074 118.102 -0.028 RESID 13 (M): HA 4.584 4.584 4.598 -0.014 RESID 13 (M): CB 31.447 31.447 32.731 -1.284 RESID 13 (M): H 7.493 7.493 7.704 -0.211 RESID 14 (T): N 118.968 118.968 115.730 3.238 RESID 14 (T): HA 4.534 4.534 4.273 0.261 RESID 14 (T): CA 60.656 60.656 64.415 -3.759 RESID 14 (T): CB 67.544 67.544 69.030 -1.486 RESID 14 (T): H 8.993 8.993 8.392 0.601 RESID 15 (S): N 123.365 123.365 117.332 6.033 RESID 15 (S): HA 5.017 5.017 4.142 0.875 RESID 15 (S): CB 61.787 61.787 61.923 -0.136 RESID 15 (S): H 9.097 9.097 7.877 1.220 RESID 16 (L): N 124.488 124.488 122.240 2.248 RESID 16 (L): HA 5.008 5.008 4.130 0.878 RESID 16 (L): CA 50.359 50.359 56.011 -5.652 RESID 16 (L): CB 41.102 41.102 43.173 -2.071 RESID 16 (L): H 9.495 9.495 7.505 1.990 RESID 17 (K): N 123.276 123.276 118.205 5.071 RESID 17 (K): HA 4.881 4.881 5.273 -0.392 RESID 17 (K): CA 52.425 52.425 54.176 -1.752 RESID 17 (K): CB 32.331 32.331 36.333 -4.002 RESID 17 (K): H 9.239 9.239 8.898 0.341 RESID 18 (V): N 130.086 130.086 119.683 10.403 RESID 18 (V): HA 4.774 4.774 4.778 -0.004 RESID 18 (V): CA 58.226 58.226 60.946 -2.720 RESID 18 (V): CB 30.922 30.922 35.530 -4.608 RESID 18 (V): H 9.136 9.136 7.592 1.544 RESID 19 (D): N 125.621 125.621 121.820 3.801 RESID 19 (D): HA 5.178 5.178 5.085 0.093 RESID 19 (D): CA 50.614 50.614 53.137 -2.523 RESID 19 (D): CB 42.547 42.547 45.066 -2.519 RESID 19 (D): H 9.312 9.312 9.091 0.221 RESID 20 (N): N 112.496 112.496 116.162 -3.666 RESID 20 (N): HA 4.477 4.477 4.413 0.064 RESID 20 (N): CA 51.016 51.016 54.154 -3.138 RESID 20 (N): CB 34.619 34.619 37.724 -3.105 RESID 20 (N): H 8.438 8.438 8.786 -0.348 RESID 21 (L): N 114.844 114.844 123.824 -8.980 RESID 21 (L): HA 4.363 4.363 4.715 -0.352 RESID 21 (L): CA 51.007 51.007 53.598 -2.591 RESID 21 (L): CB 41.016 41.016 43.904 -2.888 RESID 21 (L): H 7.477 7.477 8.314 -0.837 RESID 22 (T): N 111.571 111.571 120.531 -8.960 RESID 22 (T): HA 4.361 4.361 4.457 -0.096 RESID 22 (T): CA 58.212 58.212 62.340 -4.128 RESID 22 (T): CB 68.233 68.233 69.913 -1.680 RESID 22 (T): H 8.341 8.341 8.334 0.007 RESID 23 (Y): N 122.008 122.008 119.838 2.170 RESID 23 (Y): HA 4.310 4.310 4.249 0.061 RESID 23 (Y): CA 56.576 56.576 59.678 -3.102 RESID 23 (Y): CB 34.185 34.185 37.389 -3.204 RESID 23 (Y): H 8.587 8.587 8.911 -0.324 RESID 24 (R): N 114.767 114.767 116.861 -2.094 RESID 24 (R): HA 4.263 4.263 4.735 -0.472 RESID 24 (R): CA 53.096 53.096 55.202 -2.106 RESID 24 (R): CB 27.404 27.404 29.935 -2.531 RESID 24 (R): H 7.262 7.262 7.884 -0.622 RESID 25 (T): N 119.267 119.267 116.184 3.083 RESID 25 (T): HA 4.015 4.015 4.696 -0.681 RESID 25 (T): CA 62.247 62.247 60.947 1.300 RESID 25 (T): CB 65.785 65.785 71.102 -5.317 RESID 25 (T): H 7.348 7.348 7.726 -0.378 RESID 26 (S): N 124.341 124.341 114.313 10.028 RESID 26 (S): HA 4.861 4.861 4.921 -0.060 RESID 26 (S): CA 52.864 52.864 55.180 -2.316 RESID 26 (S): CB 61.783 61.783 64.758 -2.975 RESID 26 (S): H 8.319 8.319 8.116 0.203 RESID 27 (P): HA 4.010 4.010 4.419 -0.409 RESID 27 (P): CA 63.083 63.083 65.398 -2.315 RESID 28 (D): N 115.615 115.615 116.980 -1.365 RESID 28 (D): HA 4.376 4.376 4.544 -0.168 RESID 28 (D): CA 54.681 54.681 57.316 -2.635 RESID 28 (D): CB 38.252 38.252 40.799 -2.547 RESID 28 (D): H 8.020 8.020 8.572 -0.552 RESID 29 (T): N 118.079 118.079 117.142 0.937 RESID 29 (T): HA 3.902 3.902 4.220 -0.318 RESID 29 (T): CA 63.729 63.729 66.618 -2.889 RESID 29 (T): CB 65.634 65.634 68.933 -3.299 RESID 29 (T): H 7.766 7.766 7.469 0.297 RESID 30 (L): N 118.985 118.985 120.377 -1.392 RESID 30 (L): HA 4.053 4.053 4.249 -0.196 RESID 30 (L): CA 54.978 54.978 57.507 -2.529 RESID 30 (L): CB 39.831 39.831 40.952 -1.121 RESID 30 (L): H 7.495 7.495 8.437 -0.942 RESID 31 (R): N 119.245 119.245 120.487 -1.242 RESID 31 (R): HA 3.644 3.644 4.217 -0.573 RESID 31 (R): CA 58.356 58.356 58.491 -0.135 RESID 31 (R): H 8.583 8.583 7.852 0.731 RESID 32 (R): N 115.695 115.695 118.010 -2.315 RESID 32 (R): HA 4.072 4.072 4.265 -0.193 RESID 32 (R): CA 56.674 56.674 58.251 -1.577 RESID 32 (R): CB 27.558 27.558 29.119 -1.561 RESID 32 (R): H 7.707 7.707 7.820 -0.113 RESID 33 (V): N 115.500 115.500 117.390 -1.890 RESID 33 (V): HA 3.892 3.892 4.145 -0.253 RESID 33 (V): CA 62.656 62.656 64.139 -1.483 RESID 33 (V): CB 29.556 29.556 32.318 -2.762 RESID 33 (V): H 7.739 7.739 7.975 -0.236 RESID 34 (F): N 116.290 116.290 117.828 -1.538 RESID 34 (F): HA 4.498 4.498 5.009 -0.511 RESID 34 (F): CA 60.028 60.028 59.504 0.524 RESID 34 (F): CB 36.192 36.192 41.024 -4.832 RESID 34 (F): H 8.253 8.253 7.815 0.438 RESID 35 (E): N 119.333 119.333 121.789 -2.456 RESID 35 (E): HA 5.035 5.035 4.009 1.026 RESID 35 (E): CA 54.982 54.982 59.718 -4.736 RESID 35 (E): CB 26.174 26.174 29.519 -3.345 RESID 35 (E): H 8.583 8.583 8.700 -0.117 RESID 36 (K): N 118.341 118.341 116.982 1.359 RESID 36 (K): HA 3.892 3.892 4.130 -0.238 RESID 36 (K): CA 55.459 55.459 58.190 -2.731 RESID 36 (K): CB 29.224 29.224 31.482 -2.258 RESID 36 (K): H 6.871 6.871 8.405 -1.534 RESID 37 (Y): N 115.014 115.014 119.237 -4.223 RESID 37 (Y): HA 4.307 4.307 4.348 -0.041 RESID 37 (Y): CA 56.234 56.234 60.287 -4.053 RESID 37 (Y): CB 36.635 36.635 39.135 -2.500 RESID 37 (Y): H 7.611 7.611 7.726 -0.115 RESID 38 (G): N 104.741 104.741 104.200 0.541 RESID 38 (G): CA 41.629 41.629 45.357 -3.728 RESID 38 (G): H 7.356 7.356 7.959 -0.603 RESID 39 (R): N 115.783 115.783 119.442 -3.659 RESID 39 (R): HA 4.368 4.368 4.587 -0.219 RESID 39 (R): CA 54.703 54.703 55.187 -0.484 RESID 39 (R): CB 27.852 27.852 32.940 -5.088 RESID 39 (R): H 7.990 7.990 7.887 0.103 RESID 40 (V): N 130.246 130.246 118.289 11.957 RESID 40 (V): HA 3.699 3.699 3.825 -0.127 RESID 40 (V): CA 59.483 59.483 60.508 -1.024 RESID 40 (V): CB 30.299 30.299 34.936 -4.637 RESID 40 (V): H 8.846 8.846 8.354 0.492 RESID 41 (G): N 114.952 114.952 111.398 3.554 RESID 41 (G): CA 42.905 42.905 44.616 -1.711 RESID 41 (G): H 8.943 8.943 8.768 0.175 RESID 42 (D): N 115.344 115.344 118.324 -2.980 RESID 42 (D): HA 4.712 4.712 4.658 0.054 RESID 42 (D): CA 52.514 52.514 53.546 -1.032 RESID 42 (D): H 7.224 7.224 7.460 -0.236 RESID 43 (V): N 122.703 122.703 122.303 0.400 RESID 43 (V): HA 4.723 4.723 4.384 0.339 RESID 43 (V): CA 59.347 59.347 61.999 -2.652 RESID 43 (V): CB 32.582 32.582 33.867 -1.285 RESID 43 (V): H 7.551 7.551 7.919 -0.368 RESID 44 (Y): N 125.956 125.956 124.640 1.316 RESID 44 (Y): HA 4.971 4.971 4.856 0.115 RESID 44 (Y): CA 53.306 53.306 55.186 -1.880 RESID 44 (Y): H 9.023 9.023 8.571 0.452 RESID 45 (I): N 129.856 129.856 119.874 9.982 RESID 45 (I): HA 4.256 4.256 4.251 0.005 RESID 45 (I): CA 55.398 55.398 57.576 -2.178 RESID 45 (I): CB 36.314 36.314 39.909 -3.595 RESID 45 (I): H 8.231 8.231 8.113 0.118 RESID 46 (P): HA 3.904 3.904 4.093 -0.189 RESID 46 (P): CA 59.641 59.641 61.967 -2.326 RESID 47 (R): H 8.593 8.593 7.616 0.977 RESID 48 (D): N 125.712 125.712 121.268 4.444 RESID 48 (D): HA 4.382 4.382 4.313 0.069 RESID 48 (D): CA 52.459 52.459 55.044 -2.585 RESID 48 (D): CB 41.308 41.308 41.115 0.193 RESID 48 (D): H 8.948 8.948 7.794 1.154 RESID 49 (R): N 125.207 125.207 122.940 2.267 RESID 49 (R): HA 3.696 3.696 4.011 -0.315 RESID 49 (R): CA 55.614 55.614 57.913 -2.299 RESID 49 (R): H 8.688 8.688 8.625 0.063 RESID 50 (Y): N 117.911 117.911 110.879 7.032 RESID 50 (Y): HA 4.594 4.594 4.951 -0.357 RESID 50 (Y): CA 56.766 56.766 57.015 -0.249 RESID 50 (Y): CB 36.187 36.187 38.778 -2.591 RESID 50 (Y): H 8.449 8.449 6.650 1.799 RESID 51 (T): N 110.450 110.450 112.321 -1.871 RESID 51 (T): HA 4.230 4.230 4.510 -0.280 RESID 51 (T): CA 59.620 59.620 61.704 -2.084 RESID 51 (T): CB 67.745 67.745 70.918 -3.173 RESID 51 (T): H 9.141 9.141 7.608 1.533 RESID 52 (K): N 113.570 113.570 119.258 -5.688 RESID 52 (K): HA 3.955 3.955 3.756 0.199 RESID 52 (K): CA 54.428 54.428 57.916 -3.488 RESID 52 (K): H 7.821 7.821 8.534 -0.713 RESID 53 (E): N 118.364 118.364 115.629 2.735 RESID 53 (E): HA 4.380 4.380 4.336 0.044 RESID 53 (E): CA 52.641 52.641 55.669 -3.028 RESID 53 (E): CB 28.841 28.841 30.162 -1.321 RESID 53 (E): H 7.714 7.714 7.711 0.003 RESID 54 (S): N 115.692 115.692 116.335 -0.643 RESID 54 (S): CB 61.369 61.369 63.797 -2.428 RESID 54 (S): H 8.705 8.705 7.951 0.754 RESID 55 (R): N 122.170 122.170 117.267 4.903 RESID 55 (R): HA 4.317 4.317 4.391 -0.074 RESID 55 (R): CA 53.794 53.794 55.937 -2.143 RESID 55 (R): H 7.934 7.934 8.186 -0.252 RESID 56 (G): N 106.948 106.948 106.674 0.274 RESID 56 (G): CA 43.275 43.275 45.165 -1.890 RESID 56 (G): H 8.557 8.557 8.755 -0.198 RESID 57 (F): N 113.487 113.487 115.553 -2.066 RESID 57 (F): HA 5.592 5.592 5.002 0.590 RESID 57 (F): CA 51.911 51.911 55.740 -3.829 RESID 57 (F): CB 39.778 39.778 40.573 -0.795 RESID 57 (F): H 6.936 6.936 7.533 -0.597 RESID 58 (A): N 117.841 117.841 121.797 -3.956 RESID 58 (A): HA 4.748 4.748 4.419 0.329 RESID 58 (A): CA 46.535 46.535 51.336 -4.801 RESID 58 (A): CB 23.598 23.598 20.932 2.666 RESID 58 (A): H 8.848 8.848 8.319 0.529 RESID 59 (F): N 115.981 115.981 127.599 -11.618 RESID 59 (F): HA 5.673 5.673 4.955 0.718 RESID 59 (F): CA 53.862 53.862 58.115 -4.253 RESID 59 (F): CB 37.898 37.898 40.355 -2.457 RESID 59 (F): H 8.824 8.824 8.085 0.739 RESID 60 (V): N 123.120 123.120 123.106 0.014 RESID 60 (V): HA 4.304 4.304 4.455 -0.151 RESID 60 (V): CA 58.931 58.931 58.947 -0.016 RESID 60 (V): CB 31.429 31.429 35.590 -4.161 RESID 60 (V): H 8.581 8.581 7.571 1.010 RESID 61 (R): N 123.954 123.954 118.162 5.792 RESID 61 (R): HA 5.552 5.552 5.185 0.367 RESID 61 (R): CA 50.515 50.515 54.358 -3.843 RESID 61 (R): H 8.727 8.727 8.495 0.232 RESID 62 (F): N 121.921 121.921 120.723 1.198 RESID 62 (F): HA 4.903 4.903 4.651 0.252 RESID 62 (F): CA 54.566 54.566 56.071 -1.505 RESID 62 (F): CB 39.886 39.886 43.133 -3.247 RESID 62 (F): H 9.127 9.127 8.264 0.863 RESID 63 (H): N 120.064 120.064 115.423 4.641 RESID 63 (H): HA 4.338 4.338 4.804 -0.466 RESID 63 (H): CA 57.261 57.261 56.118 1.143 RESID 63 (H): CB 27.288 27.288 31.676 -4.388 RESID 63 (H): H 7.982 7.982 8.872 -0.890 RESID 64 (D): N 119.665 119.665 122.556 -2.891 RESID 64 (D): HA 5.059 5.059 4.909 0.150 RESID 64 (D): CA 50.195 50.195 54.439 -4.244 RESID 64 (D): CB 41.098 41.098 42.147 -1.049 RESID 64 (D): H 9.096 9.096 8.505 0.591 RESID 65 (K): N 127.804 127.804 126.877 0.927 RESID 65 (K): HA 3.845 3.845 3.972 -0.127 RESID 65 (K): CA 57.396 57.396 59.608 -2.212 RESID 65 (K): CB 30.246 30.246 32.532 -2.286 RESID 65 (K): H 8.784 8.784 8.881 -0.097 RESID 66 (R): N 118.451 118.451 114.897 3.554 RESID 66 (R): HA 4.070 4.070 4.122 -0.052 RESID 66 (R): CA 56.139 56.139 58.422 -2.283 RESID 66 (R): CB 26.766 26.766 29.256 -2.490 RESID 66 (R): H 8.600 8.600 8.774 -0.174 RESID 67 (D): N 119.627 119.627 116.429 3.198 RESID 67 (D): HA 4.194 4.194 4.735 -0.541 RESID 67 (D): CA 54.233 54.233 54.775 -0.542 RESID 67 (D): CB 37.996 37.996 40.539 -2.543 RESID 67 (D): H 7.089 7.089 7.752 -0.663 RESID 68 (A): N 119.421 119.421 123.898 -4.477 RESID 68 (A): HA 2.964 2.964 3.564 -0.600 RESID 68 (A): CA 51.703 51.703 55.126 -3.423 RESID 68 (A): CB 15.668 15.668 18.831 -3.163 RESID 68 (A): H 6.832 6.832 7.524 -0.692 RESID 69 (E): N 117.506 117.506 116.952 0.554 RESID 69 (E): HA 3.658 3.658 3.978 -0.320 RESID 69 (E): CA 57.162 57.162 58.674 -1.512 RESID 69 (E): CB 26.425 26.425 29.424 -2.999 RESID 69 (E): H 8.011 8.011 8.027 -0.016 RESID 70 (D): N 120.487 120.487 120.925 -0.438 RESID 70 (D): HA 4.266 4.266 4.404 -0.138 RESID 70 (D): CA 54.488 54.488 56.967 -2.479 RESID 70 (D): CB 37.462 37.462 40.951 -3.489 RESID 70 (D): H 8.020 8.020 7.693 0.327 RESID 71 (A): N 122.179 122.179 120.456 1.723 RESID 71 (A): HA 2.775 2.775 3.292 -0.517 RESID 71 (A): CA 51.745 51.745 54.551 -2.806 RESID 71 (A): CB 17.208 17.208 18.426 -1.218 RESID 71 (A): H 8.118 8.118 7.371 0.747 RESID 72 (M): N 118.380 118.380 115.327 3.053 RESID 72 (M): HA 3.655 3.655 4.186 -0.531 RESID 72 (M): CA 57.188 57.188 58.489 -1.301 RESID 72 (M): CB 30.409 30.409 32.654 -2.245 RESID 72 (M): H 8.279 8.279 7.415 0.864 RESID 73 (D): N 117.030 117.030 119.991 -2.961 RESID 73 (D): HA 4.327 4.327 4.506 -0.179 RESID 73 (D): CA 54.059 54.059 55.820 -1.761 RESID 73 (D): CB 38.093 38.093 40.941 -2.848 RESID 73 (D): H 7.749 7.749 8.002 -0.253 RESID 74 (A): N 117.995 117.995 119.124 -1.129 RESID 74 (A): HA 4.124 4.124 4.618 -0.494 RESID 74 (A): CA 51.334 51.334 52.795 -1.461 RESID 74 (A): CB 17.659 17.659 20.335 -2.676 RESID 74 (A): H 7.347 7.347 7.442 -0.095 RESID 75 (M): N 112.202 112.202 116.588 -4.386 RESID 75 (M): HA 4.742 4.742 4.563 0.179 RESID 75 (M): CA 50.546 50.546 55.791 -5.245 RESID 75 (M): H 8.057 8.057 7.640 0.417 RESID 76 (D): N 120.043 120.043 120.203 -0.160 RESID 76 (D): HA 4.386 4.386 4.440 -0.054 RESID 76 (D): CA 54.945 54.945 56.348 -1.403 RESID 76 (D): CB 38.604 38.604 41.360 -2.756 RESID 76 (D): H 7.825 7.825 7.625 0.201 RESID 77 (G): N 117.743 117.743 111.909 5.834 RESID 77 (G): CA 43.016 43.016 45.673 -2.657 RESID 77 (G): H 8.636 8.636 8.352 0.284 RESID 78 (A): N 123.755 123.755 122.821 0.934 RESID 78 (A): HA 4.319 4.319 4.460 -0.141 RESID 78 (A): CA 49.036 49.036 51.550 -2.514 RESID 78 (A): CB 17.448 17.448 18.699 -1.251 RESID 78 (A): H 7.909 7.909 7.732 0.177 RESID 79 (V): N 118.703 118.703 119.534 -0.831 RESID 79 (V): HA 4.613 4.613 3.977 0.636 RESID 79 (V): CB 29.572 29.572 32.662 -3.090 RESID 79 (V): H 8.083 8.083 7.282 0.801 RESID 80 (L): N 129.473 129.473 118.587 10.886 RESID 80 (L): HA 4.543 4.543 4.819 -0.276 RESID 80 (L): CA 51.942 51.942 55.548 -3.606 RESID 80 (L): CB 42.585 42.585 43.077 -0.492 RESID 80 (L): H 8.895 8.895 8.033 0.862 RESID 81 (D): N 129.660 129.660 118.616 11.044 RESID 81 (D): HA 4.229 4.229 4.949 -0.720 RESID 81 (D): CA 52.252 52.252 55.202 -2.950 RESID 81 (D): CB 37.272 37.272 42.161 -4.889 RESID 81 (D): H 9.428 9.428 8.454 0.974 RESID 82 (G): N 100.557 100.557 107.903 -7.346 RESID 82 (G): CA 42.881 42.881 44.924 -2.043 RESID 82 (G): H 7.978 7.978 8.321 -0.343 RESID 83 (R): N 120.104 120.104 119.957 0.147 RESID 83 (R): HA 4.550 4.550 4.507 0.043 RESID 83 (R): CA 51.106 51.106 55.947 -4.841 RESID 83 (R): CB 30.645 30.645 31.299 -0.654 RESID 83 (R): H 7.493 7.493 7.590 -0.097 RESID 84 (E): N 121.206 121.206 121.116 0.090 RESID 84 (E): HA 4.303 4.303 4.588 -0.285 RESID 84 (E): CA 53.429 53.429 56.361 -2.932 RESID 84 (E): CB 27.126 27.126 31.731 -4.605 RESID 84 (E): H 8.352 8.352 8.497 -0.145 RESID 85 (L): N 127.970 127.970 118.270 9.700 RESID 85 (L): HA 4.562 4.562 4.726 -0.164 RESID 85 (L): CA 52.523 52.523 53.311 -0.788 RESID 85 (L): CB 40.811 40.811 45.194 -4.383 RESID 85 (L): H 9.349 9.349 7.781 1.568 RESID 86 (R): N 121.001 121.001 121.402 -0.401 RESID 86 (R): HA 5.174 5.174 5.034 0.140 RESID 86 (R): CA 51.595 51.595 54.873 -3.278 RESID 86 (R): CB 29.692 29.692 32.405 -2.713 RESID 86 (R): H 7.512 7.512 8.332 -0.820 RESID 87 (V): N 125.999 125.999 123.831 2.168 RESID 87 (V): HA 4.938 4.938 4.822 0.116 RESID 87 (V): CA 58.766 58.766 60.141 -1.375 RESID 87 (V): H 9.437 9.437 8.152 1.285 RESID 88 (Q): N 121.684 121.684 124.168 -2.484 RESID 88 (Q): HA 4.969 4.969 4.547 0.422 RESID 88 (Q): CA 50.899 50.899 53.567 -2.668 RESID 88 (Q): CB 31.157 31.157 32.748 -1.591 RESID 88 (Q): H 8.301 8.301 8.057 0.244 RESID 89 (M): N 121.937 121.937 119.770 2.167 RESID 89 (M): HA 4.529 4.529 4.367 0.162 RESID 89 (M): CA 53.328 53.328 55.111 -1.783 RESID 89 (M): CB 28.750 28.750 32.483 -3.732 RESID 89 (M): H 8.714 8.714 8.612 0.102 RESID 90 (A): N 126.984 126.984 127.406 -0.422 RESID 90 (A): HA 4.417 4.417 4.317 0.100 RESID 90 (A): CA 49.803 49.803 52.583 -2.780 RESID 90 (A): CB 15.252 15.252 19.915 -4.663 RESID 90 (A): H 8.437 8.437 8.159 0.278 RESID 91 (R): H 9.886 9.886 8.363 1.523 RESID 93 (G): CA 41.736 41.736 44.298 -2.562 RESID 94 (R): N 120.921 120.921 119.881 1.040 RESID 94 (R): H 8.245 8.245 8.251 -0.006 RESID 95 (P): HA 4.593 4.593 4.726 -0.133 RESID 95 (P): CA 58.989 58.989 62.016 -3.027 RESID 96 (P): HA 4.317 4.317 4.370 -0.053 RESID 96 (P): CA 60.395 60.395 63.810 -3.415 RESID 96 (P): CB 29.261 29.261 32.798 -3.537 RESID 97 (D): N 119.855 119.855 117.541 2.314 RESID 97 (D): HA 4.492 4.492 4.769 -0.277 RESID 97 (D): CA 51.415 51.415 53.128 -1.713 RESID 97 (D): CB 38.553 38.553 44.420 -5.867 RESID 97 (D): H 8.196 8.196 7.551 0.645 RESID 98 (S): N 116.150 116.150 115.181 0.969 RESID 98 (S): HA 4.286 4.286 4.388 -0.102 RESID 98 (S): CA 55.729 55.729 60.507 -4.778 RESID 98 (S): CB 61.088 61.088 63.902 -2.814 RESID 98 (S): H 8.070 8.070 8.720 -0.650 RESID 99 (H): N 119.771 119.771 111.105 8.666 RESID 99 (H): CB 27.067 27.067 29.280 -2.213 RESID 99 (H): H 8.322 8.322 7.718 0.604 N HA C CA CB H RESID 3 (Y): 0.250 0.371 ----- ----- -2.209 -0.614 RESID 4 (G): 1.128 ----- ----- ----- ----- -0.125 RESID 5 (R): 0.688 -0.094 ----- -3.103 ----- -0.056 RESID 6 (P): ----- -0.493 ----- -3.730 ----- ----- RESID 7 (P): ----- -0.283 ----- -3.461 ----- ----- RESID 8 (P): ----- -0.460 ----- -2.371 -3.773 ----- RESID 9 (D): 2.430 -0.285 ----- -2.319 -3.253 -0.123 RESID 10 (V): 1.278 0.325 ----- -4.574 -2.589 -0.098 RESID 11 (E): 3.497 -0.107 ----- -1.722 -2.929 -0.038 RESID 12 (G): 2.395 ----- ----- -2.157 ----- 0.797 RESID 13 (M): -0.028 -0.014 ----- ----- -1.284 -0.211 RESID 14 (T): 3.238 0.261 ----- -3.759 -1.486 0.601 RESID 15 (S): 6.033 0.875 ----- ----- -0.136 1.220 RESID 16 (L): 2.248 0.878 ----- -5.652 -2.071 1.990 RESID 17 (K): 5.071 -0.392 ----- -1.752 -4.002 0.341 RESID 18 (V): 10.403 -0.004 ----- -2.720 -4.608 1.544 RESID 19 (D): 3.801 0.093 ----- -2.523 -2.519 0.221 RESID 20 (N): -3.666 0.064 ----- -3.138 -3.105 -0.348 RESID 21 (L): -8.980 -0.352 ----- -2.591 -2.888 -0.837 RESID 22 (T): -8.960 -0.096 ----- -4.128 -1.680 0.007 RESID 23 (Y): 2.170 0.061 ----- -3.102 -3.204 -0.324 RESID 24 (R): -2.094 -0.472 ----- -2.106 -2.531 -0.622 RESID 25 (T): 3.083 -0.681 ----- 1.300 -5.317 -0.378 RESID 26 (S): 10.028 -0.060 ----- -2.316 -2.975 0.203 RESID 27 (P): ----- -0.409 ----- -2.315 ----- ----- RESID 28 (D): -1.365 -0.168 ----- -2.635 -2.547 -0.552 RESID 29 (T): 0.937 -0.318 ----- -2.889 -3.299 0.297 RESID 30 (L): -1.392 -0.196 ----- -2.529 -1.121 -0.942 RESID 31 (R): -1.242 -0.573 ----- -0.135 ----- 0.731 RESID 32 (R): -2.315 -0.193 ----- -1.577 -1.561 -0.113 RESID 33 (V): -1.890 -0.253 ----- -1.483 -2.762 -0.236 RESID 34 (F): -1.538 -0.511 ----- 0.524 -4.832 0.438 RESID 35 (E): -2.456 1.026 ----- -4.736 -3.345 -0.117 RESID 36 (K): 1.359 -0.238 ----- -2.731 -2.258 -1.534 RESID 37 (Y): -4.223 -0.041 ----- -4.053 -2.500 -0.115 RESID 38 (G): 0.541 ----- ----- -3.728 ----- -0.603 RESID 39 (R): -3.659 -0.219 ----- -0.484 -5.088 0.103 RESID 40 (V): 11.957 -0.127 ----- -1.024 -4.637 0.492 RESID 41 (G): 3.554 ----- ----- -1.711 ----- 0.175 RESID 42 (D): -2.980 0.054 ----- -1.032 ----- -0.236 RESID 43 (V): 0.400 0.339 ----- -2.652 -1.285 -0.368 RESID 44 (Y): 1.316 0.115 ----- -1.880 ----- 0.452 RESID 45 (I): 9.982 0.005 ----- -2.178 -3.595 0.118 RESID 46 (P): ----- -0.189 ----- -2.326 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.977 RESID 48 (D): 4.444 0.069 ----- -2.585 0.193 1.154 RESID 49 (R): 2.267 -0.315 ----- -2.299 ----- 0.063 RESID 50 (Y): 7.032 -0.357 ----- -0.249 -2.591 1.799 RESID 51 (T): -1.871 -0.280 ----- -2.084 -3.173 1.533 RESID 52 (K): -5.688 0.199 ----- -3.488 ----- -0.713 RESID 53 (E): 2.735 0.044 ----- -3.028 -1.321 0.003 RESID 54 (S): -0.643 ----- ----- ----- -2.428 0.754 RESID 55 (R): 4.903 -0.074 ----- -2.143 ----- -0.252 RESID 56 (G): 0.274 ----- ----- -1.890 ----- -0.198 RESID 57 (F): -2.066 0.590 ----- -3.829 -0.795 -0.597 RESID 58 (A): -3.956 0.329 ----- -4.801 2.666 0.529 RESID 59 (F): -11.618 0.718 ----- -4.253 -2.457 0.739 RESID 60 (V): 0.014 -0.151 ----- -0.016 -4.161 1.010 RESID 61 (R): 5.792 0.367 ----- -3.843 ----- 0.232 RESID 62 (F): 1.198 0.252 ----- -1.505 -3.247 0.863 RESID 63 (H): 4.641 -0.466 ----- 1.143 -4.388 -0.890 RESID 64 (D): -2.891 0.150 ----- -4.244 -1.049 0.591 RESID 65 (K): 0.927 -0.127 ----- -2.212 -2.286 -0.097 RESID 66 (R): 3.554 -0.052 ----- -2.283 -2.490 -0.174 RESID 67 (D): 3.198 -0.541 ----- -0.542 -2.543 -0.663 RESID 68 (A): -4.477 -0.600 ----- -3.423 -3.163 -0.692 RESID 69 (E): 0.554 -0.320 ----- -1.512 -2.999 -0.016 RESID 70 (D): -0.438 -0.138 ----- -2.479 -3.489 0.327 RESID 71 (A): 1.723 -0.517 ----- -2.806 -1.218 0.747 RESID 72 (M): 3.053 -0.531 ----- -1.301 -2.245 0.864 RESID 73 (D): -2.961 -0.179 ----- -1.761 -2.848 -0.253 RESID 74 (A): -1.129 -0.494 ----- -1.461 -2.676 -0.095 RESID 75 (M): -4.386 0.179 ----- -5.245 ----- 0.417 RESID 76 (D): -0.160 -0.054 ----- -1.403 -2.756 0.201 RESID 77 (G): 5.834 ----- ----- -2.657 ----- 0.284 RESID 78 (A): 0.934 -0.141 ----- -2.514 -1.251 0.177 RESID 79 (V): -0.831 0.636 ----- ----- -3.090 0.801 RESID 80 (L): 10.886 -0.276 ----- -3.606 -0.492 0.862 RESID 81 (D): 11.044 -0.720 ----- -2.950 -4.889 0.974 RESID 82 (G): -7.346 ----- ----- -2.043 ----- -0.343 RESID 83 (R): 0.147 0.043 ----- -4.841 -0.654 -0.097 RESID 84 (E): 0.090 -0.285 ----- -2.932 -4.605 -0.145 RESID 85 (L): 9.700 -0.164 ----- -0.788 -4.383 1.568 RESID 86 (R): -0.401 0.140 ----- -3.278 -2.713 -0.820 RESID 87 (V): 2.168 0.116 ----- -1.375 ----- 1.285 RESID 88 (Q): -2.484 0.422 ----- -2.668 -1.591 0.244 RESID 89 (M): 2.167 0.162 ----- -1.783 -3.732 0.102 RESID 90 (A): -0.422 0.100 ----- -2.780 -4.663 0.278 RESID 91 (R): ----- ----- ----- ----- ----- 1.523 RESID 93 (G): ----- ----- ----- -2.562 ----- ----- RESID 94 (R): 1.040 ----- ----- ----- ----- -0.006 RESID 95 (P): ----- -0.133 ----- -3.027 ----- ----- RESID 96 (P): ----- -0.053 ----- -3.415 -3.537 ----- RESID 97 (D): 2.314 -0.277 ----- -1.713 -5.867 0.645 RESID 98 (S): 0.969 -0.102 ----- -4.778 -2.814 -0.650 RESID 99 (H): 8.666 ----- ----- ----- -2.213 0.604 DATA CS_STAT_INFO N RMS: 4.567 ppm Count: 87 Average Difference: -1.028 +/- 4.475 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 100 Average Difference: 0.058 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.800 ppm Count: 87 Average Difference: 2.464 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 3.067 ppm Count: 71 Average Difference: 2.719 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 89 Average Difference: -0.185 +/- 0.677 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 115.124 1.241 RESID 2 (S): HA 4.398 4.398 4.725 -0.327 RESID 2 (S): CA 55.706 55.706 57.918 -2.212 RESID 2 (S): CB 61.260 61.260 64.903 -3.643 RESID 2 (S): H 8.112 8.112 8.202 -0.090 RESID 3 (Y): N 121.885 121.885 118.696 3.189 RESID 3 (Y): HA 4.634 4.634 4.605 0.029 RESID 3 (Y): CB 36.183 36.183 39.767 -3.584 RESID 3 (Y): H 8.155 8.155 8.357 -0.202 RESID 4 (G): N 109.771 109.771 108.809 0.962 RESID 4 (G): H 8.332 8.332 7.940 0.392 RESID 5 (R): N 121.087 121.087 118.849 2.238 RESID 5 (R): HA 4.541 4.541 4.067 0.474 RESID 5 (R): CA 51.195 51.195 55.985 -4.790 RESID 5 (R): H 8.224 8.224 8.242 -0.018 RESID 6 (P): HA 4.239 4.239 4.652 -0.413 RESID 6 (P): CA 58.394 58.394 61.605 -3.211 RESID 7 (P): HA 4.384 4.384 4.693 -0.309 RESID 7 (P): CA 58.572 58.572 61.959 -3.387 RESID 8 (P): HA 4.273 4.273 4.706 -0.433 RESID 8 (P): CA 60.131 60.131 62.514 -2.383 RESID 8 (P): CB 29.097 29.097 34.088 -4.991 RESID 9 (D): N 119.118 119.118 117.466 1.652 RESID 9 (D): HA 4.512 4.512 4.907 -0.395 RESID 9 (D): CA 51.541 51.541 53.936 -2.395 RESID 9 (D): CB 37.499 37.499 42.770 -5.271 RESID 9 (D): H 8.425 8.425 8.604 -0.179 RESID 10 (V): N 118.278 118.278 117.938 0.340 RESID 10 (V): HA 4.206 4.206 3.945 0.261 RESID 10 (V): CA 59.163 59.163 64.496 -5.333 RESID 10 (V): CB 28.998 28.998 31.959 -2.961 RESID 10 (V): H 7.882 7.882 8.000 -0.118 RESID 11 (E): N 123.222 123.222 119.165 4.057 RESID 11 (E): HA 4.048 4.048 4.344 -0.296 RESID 11 (E): CA 55.847 55.847 56.604 -0.757 RESID 11 (E): CB 26.447 26.447 29.697 -3.250 RESID 11 (E): H 8.328 8.328 8.389 -0.061 RESID 12 (G): N 108.993 108.993 108.153 0.840 RESID 12 (G): CA 42.699 42.699 45.301 -2.602 RESID 12 (G): H 8.361 8.361 8.150 0.211 RESID 13 (M): N 118.074 118.074 116.960 1.114 RESID 13 (M): HA 4.584 4.584 4.905 -0.321 RESID 13 (M): CB 31.447 31.447 35.838 -4.391 RESID 13 (M): H 7.493 7.493 7.319 0.174 RESID 14 (T): N 118.968 118.968 118.847 0.121 RESID 14 (T): HA 4.534 4.534 4.550 -0.016 RESID 14 (T): CA 60.656 60.656 62.578 -1.922 RESID 14 (T): CB 67.544 67.544 68.051 -0.507 RESID 14 (T): H 8.993 8.993 8.752 0.241 RESID 15 (S): N 123.365 123.365 123.700 -0.335 RESID 15 (S): HA 5.017 5.017 4.593 0.424 RESID 15 (S): CB 61.787 61.787 62.711 -0.924 RESID 15 (S): H 9.097 9.097 8.396 0.701 RESID 16 (L): N 124.488 124.488 125.396 -0.908 RESID 16 (L): HA 5.008 5.008 4.339 0.669 RESID 16 (L): CA 50.359 50.359 54.268 -3.909 RESID 16 (L): CB 41.102 41.102 42.077 -0.975 RESID 16 (L): H 9.495 9.495 8.041 1.454 RESID 17 (K): N 123.276 123.276 128.521 -5.245 RESID 17 (K): HA 4.881 4.881 4.704 0.177 RESID 17 (K): CA 52.425 52.425 55.720 -3.295 RESID 17 (K): CB 32.331 32.331 33.860 -1.529 RESID 17 (K): H 9.239 9.239 8.180 1.059 RESID 18 (V): N 130.086 130.086 124.856 5.230 RESID 18 (V): HA 4.774 4.774 4.555 0.219 RESID 18 (V): CA 58.226 58.226 61.026 -2.800 RESID 18 (V): CB 30.922 30.922 35.346 -4.423 RESID 18 (V): H 9.136 9.136 7.587 1.549 RESID 19 (D): N 125.621 125.621 122.422 3.199 RESID 19 (D): HA 5.178 5.178 5.076 0.102 RESID 19 (D): CA 50.614 50.614 53.188 -2.574 RESID 19 (D): CB 42.547 42.547 45.266 -2.719 RESID 19 (D): H 9.312 9.312 8.906 0.406 RESID 20 (N): N 112.496 112.496 115.561 -3.065 RESID 20 (N): HA 4.477 4.477 4.492 -0.015 RESID 20 (N): CA 51.016 51.016 53.765 -2.749 RESID 20 (N): CB 34.619 34.619 37.839 -3.220 RESID 20 (N): H 8.438 8.438 8.723 -0.285 RESID 21 (L): N 114.844 114.844 119.726 -4.882 RESID 21 (L): HA 4.363 4.363 4.155 0.208 RESID 21 (L): CA 51.007 51.007 56.040 -5.033 RESID 21 (L): CB 41.016 41.016 40.953 0.062 RESID 21 (L): H 7.477 7.477 7.775 -0.298 RESID 22 (T): N 111.571 111.571 119.255 -7.684 RESID 22 (T): HA 4.361 4.361 4.068 0.293 RESID 22 (T): CA 58.212 58.212 67.216 -9.004 RESID 22 (T): CB 68.233 68.233 69.285 -1.052 RESID 22 (T): H 8.341 8.341 8.573 -0.232 RESID 23 (Y): N 122.008 122.008 110.929 11.079 RESID 23 (Y): HA 4.310 4.310 4.512 -0.202 RESID 23 (Y): CA 56.576 56.576 58.841 -2.265 RESID 23 (Y): CB 34.185 34.185 38.201 -4.016 RESID 23 (Y): H 8.587 8.587 7.361 1.226 RESID 24 (R): N 114.767 114.767 119.239 -4.472 RESID 24 (R): HA 4.263 4.263 4.537 -0.274 RESID 24 (R): CA 53.096 53.096 55.916 -2.820 RESID 24 (R): CB 27.404 27.404 30.276 -2.872 RESID 24 (R): H 7.262 7.262 7.761 -0.499 RESID 25 (T): N 119.267 119.267 116.340 2.927 RESID 25 (T): HA 4.015 4.015 4.327 -0.312 RESID 25 (T): CA 62.247 62.247 62.190 0.057 RESID 25 (T): CB 65.785 65.785 69.608 -3.822 RESID 25 (T): H 7.348 7.348 7.546 -0.198 RESID 26 (S): N 124.341 124.341 114.307 10.034 RESID 26 (S): HA 4.861 4.861 4.980 -0.119 RESID 26 (S): CA 52.864 52.864 55.130 -2.266 RESID 26 (S): CB 61.783 61.783 64.890 -3.107 RESID 26 (S): H 8.319 8.319 8.044 0.275 RESID 27 (P): HA 4.010 4.010 4.457 -0.447 RESID 27 (P): CA 63.083 63.083 65.278 -2.195 RESID 28 (D): N 115.615 115.615 116.718 -1.103 RESID 28 (D): HA 4.376 4.376 4.435 -0.059 RESID 28 (D): CA 54.681 54.681 57.152 -2.471 RESID 28 (D): CB 38.252 38.252 40.709 -2.457 RESID 28 (D): H 8.020 8.020 8.572 -0.552 RESID 29 (T): N 118.079 118.079 117.342 0.737 RESID 29 (T): HA 3.902 3.902 4.236 -0.334 RESID 29 (T): CA 63.729 63.729 66.502 -2.773 RESID 29 (T): CB 65.634 65.634 68.941 -3.307 RESID 29 (T): H 7.766 7.766 7.437 0.329 RESID 30 (L): N 118.985 118.985 120.237 -1.252 RESID 30 (L): HA 4.053 4.053 4.279 -0.226 RESID 30 (L): CA 54.978 54.978 57.370 -2.392 RESID 30 (L): CB 39.831 39.831 40.899 -1.068 RESID 30 (L): H 7.495 7.495 8.335 -0.840 RESID 31 (R): N 119.245 119.245 120.375 -1.130 RESID 31 (R): HA 3.644 3.644 4.158 -0.514 RESID 31 (R): CA 58.356 58.356 58.533 -0.177 RESID 31 (R): H 8.583 8.583 7.776 0.807 RESID 32 (R): N 115.695 115.695 118.578 -2.883 RESID 32 (R): HA 4.072 4.072 4.252 -0.180 RESID 32 (R): CA 56.674 56.674 58.565 -1.891 RESID 32 (R): CB 27.558 27.558 29.357 -1.799 RESID 32 (R): H 7.707 7.707 7.748 -0.041 RESID 33 (V): N 115.500 115.500 119.166 -3.666 RESID 33 (V): HA 3.892 3.892 3.993 -0.101 RESID 33 (V): CA 62.656 62.656 65.508 -2.853 RESID 33 (V): CB 29.556 29.556 32.277 -2.721 RESID 33 (V): H 7.739 7.739 7.965 -0.227 RESID 34 (F): N 116.290 116.290 116.286 0.004 RESID 34 (F): HA 4.498 4.498 4.947 -0.449 RESID 34 (F): CA 60.028 60.028 59.470 0.558 RESID 34 (F): CB 36.192 36.192 40.867 -4.675 RESID 34 (F): H 8.253 8.253 7.711 0.542 RESID 35 (E): N 119.333 119.333 120.752 -1.419 RESID 35 (E): HA 5.035 5.035 3.964 1.071 RESID 35 (E): CA 54.982 54.982 59.147 -4.165 RESID 35 (E): CB 26.174 26.174 29.615 -3.441 RESID 35 (E): H 8.583 8.583 8.440 0.143 RESID 36 (K): N 118.341 118.341 117.935 0.406 RESID 36 (K): HA 3.892 3.892 4.104 -0.212 RESID 36 (K): CA 55.459 55.459 58.234 -2.775 RESID 36 (K): CB 29.224 29.224 31.589 -2.365 RESID 36 (K): H 6.871 6.871 8.230 -1.359 RESID 37 (Y): N 115.014 115.014 117.898 -2.884 RESID 37 (Y): HA 4.307 4.307 4.348 -0.041 RESID 37 (Y): CA 56.234 56.234 59.825 -3.591 RESID 37 (Y): CB 36.635 36.635 39.093 -2.458 RESID 37 (Y): H 7.611 7.611 7.674 -0.063 RESID 38 (G): N 104.741 104.741 104.944 -0.203 RESID 38 (G): CA 41.629 41.629 45.135 -3.506 RESID 38 (G): H 7.356 7.356 7.878 -0.522 RESID 39 (R): N 115.783 115.783 119.590 -3.807 RESID 39 (R): HA 4.368 4.368 4.563 -0.195 RESID 39 (R): CA 54.703 54.703 55.353 -0.650 RESID 39 (R): CB 27.852 27.852 32.830 -4.978 RESID 39 (R): H 7.990 7.990 7.906 0.084 RESID 40 (V): N 130.246 130.246 117.273 12.973 RESID 40 (V): HA 3.699 3.699 3.796 -0.097 RESID 40 (V): CA 59.483 59.483 61.068 -1.585 RESID 40 (V): CB 30.299 30.299 34.912 -4.613 RESID 40 (V): H 8.846 8.846 8.347 0.499 RESID 41 (G): N 114.952 114.952 111.202 3.750 RESID 41 (G): CA 42.905 42.905 44.509 -1.604 RESID 41 (G): H 8.943 8.943 8.829 0.114 RESID 42 (D): N 115.344 115.344 118.560 -3.216 RESID 42 (D): HA 4.712 4.712 4.761 -0.050 RESID 42 (D): CA 52.514 52.514 53.443 -0.929 RESID 42 (D): H 7.224 7.224 7.499 -0.275 RESID 43 (V): N 122.703 122.703 123.216 -0.513 RESID 43 (V): HA 4.723 4.723 4.859 -0.136 RESID 43 (V): CA 59.347 59.347 61.399 -2.052 RESID 43 (V): CB 32.582 32.582 32.836 -0.254 RESID 43 (V): H 7.551 7.551 8.531 -0.980 RESID 44 (Y): N 125.956 125.956 126.825 -0.869 RESID 44 (Y): HA 4.971 4.971 4.985 -0.014 RESID 44 (Y): CA 53.306 53.306 55.699 -2.393 RESID 44 (Y): H 9.023 9.023 8.488 0.535 RESID 45 (I): N 129.856 129.856 120.056 9.800 RESID 45 (I): HA 4.256 4.256 4.356 -0.100 RESID 45 (I): CA 55.398 55.398 57.918 -2.520 RESID 45 (I): CB 36.314 36.314 39.788 -3.474 RESID 45 (I): H 8.231 8.231 8.129 0.102 RESID 46 (P): HA 3.904 3.904 4.155 -0.251 RESID 46 (P): CA 59.641 59.641 63.023 -3.382 RESID 47 (R): H 8.593 8.593 8.328 0.265 RESID 48 (D): N 125.712 125.712 118.743 6.969 RESID 48 (D): HA 4.382 4.382 4.634 -0.252 RESID 48 (D): CA 52.459 52.459 53.189 -0.730 RESID 48 (D): CB 41.308 41.308 41.502 -0.194 RESID 48 (D): H 8.948 8.948 8.376 0.572 RESID 49 (R): N 125.207 125.207 119.107 6.100 RESID 49 (R): HA 3.696 3.696 3.873 -0.177 RESID 49 (R): CA 55.614 55.614 58.431 -2.817 RESID 49 (R): H 8.688 8.688 8.018 0.670 RESID 50 (Y): N 117.911 117.911 112.642 5.269 RESID 50 (Y): HA 4.594 4.594 4.771 -0.177 RESID 50 (Y): CA 56.766 56.766 57.213 -0.447 RESID 50 (Y): CB 36.187 36.187 39.633 -3.446 RESID 50 (Y): H 8.449 8.449 7.589 0.860 RESID 51 (T): N 110.450 110.450 110.294 0.156 RESID 51 (T): HA 4.230 4.230 4.185 0.045 RESID 51 (T): CA 59.620 59.620 61.436 -1.816 RESID 51 (T): CB 67.745 67.745 69.751 -2.006 RESID 51 (T): H 9.141 9.141 7.701 1.440 RESID 52 (K): N 113.570 113.570 117.677 -4.107 RESID 52 (K): HA 3.955 3.955 3.816 0.139 RESID 52 (K): CA 54.428 54.428 57.759 -3.331 RESID 52 (K): H 7.821 7.821 8.165 -0.344 RESID 53 (E): N 118.364 118.364 117.419 0.945 RESID 53 (E): HA 4.380 4.380 4.023 0.357 RESID 53 (E): CA 52.641 52.641 56.681 -4.040 RESID 53 (E): CB 28.841 28.841 29.688 -0.847 RESID 53 (E): H 7.714 7.714 7.511 0.203 RESID 54 (S): N 115.692 115.692 113.384 2.308 RESID 54 (S): CB 61.369 61.369 63.284 -1.915 RESID 54 (S): H 8.705 8.705 7.869 0.836 RESID 55 (R): N 122.170 122.170 121.292 0.878 RESID 55 (R): HA 4.317 4.317 4.585 -0.268 RESID 55 (R): CA 53.794 53.794 54.911 -1.117 RESID 55 (R): H 7.934 7.934 8.557 -0.623 RESID 56 (G): N 106.948 106.948 108.950 -2.002 RESID 56 (G): CA 43.275 43.275 45.510 -2.235 RESID 56 (G): H 8.557 8.557 7.954 0.603 RESID 57 (F): N 113.487 113.487 113.723 -0.236 RESID 57 (F): HA 5.592 5.592 4.965 0.627 RESID 57 (F): CA 51.911 51.911 54.928 -3.017 RESID 57 (F): CB 39.778 39.778 40.987 -1.210 RESID 57 (F): H 6.936 6.936 7.101 -0.165 RESID 58 (A): N 117.841 117.841 122.203 -4.362 RESID 58 (A): HA 4.748 4.748 4.665 0.083 RESID 58 (A): CA 46.535 46.535 51.331 -4.796 RESID 58 (A): CB 23.598 23.598 21.150 2.448 RESID 58 (A): H 8.848 8.848 8.339 0.509 RESID 59 (F): N 115.981 115.981 127.691 -11.710 RESID 59 (F): HA 5.673 5.673 4.887 0.786 RESID 59 (F): CA 53.862 53.862 58.143 -4.281 RESID 59 (F): CB 37.898 37.898 40.009 -2.111 RESID 59 (F): H 8.824 8.824 8.247 0.577 RESID 60 (V): N 123.120 123.120 128.108 -4.988 RESID 60 (V): HA 4.304 4.304 4.639 -0.335 RESID 60 (V): CA 58.931 58.931 60.713 -1.782 RESID 60 (V): CB 31.429 31.429 34.280 -2.851 RESID 60 (V): H 8.581 8.581 7.726 0.855 RESID 61 (R): N 123.954 123.954 120.808 3.146 RESID 61 (R): HA 5.552 5.552 4.907 0.645 RESID 61 (R): CA 50.515 50.515 54.567 -4.052 RESID 61 (R): H 8.727 8.727 8.774 -0.047 RESID 62 (F): N 121.921 121.921 122.958 -1.037 RESID 62 (F): HA 4.903 4.903 4.580 0.323 RESID 62 (F): CA 54.566 54.566 55.906 -1.340 RESID 62 (F): CB 39.886 39.886 41.767 -1.881 RESID 62 (F): H 9.127 9.127 8.300 0.827 RESID 63 (H): N 120.064 120.064 112.695 7.369 RESID 63 (H): HA 4.338 4.338 4.981 -0.643 RESID 63 (H): CA 57.261 57.261 55.927 1.334 RESID 63 (H): CB 27.288 27.288 32.436 -5.148 RESID 63 (H): H 7.982 7.982 9.016 -1.034 RESID 64 (D): N 119.665 119.665 122.435 -2.770 RESID 64 (D): HA 5.059 5.059 4.887 0.172 RESID 64 (D): CA 50.195 50.195 54.648 -4.453 RESID 64 (D): CB 41.098 41.098 42.309 -1.211 RESID 64 (D): H 9.096 9.096 8.453 0.643 RESID 65 (K): N 127.804 127.804 127.351 0.453 RESID 65 (K): HA 3.845 3.845 3.912 -0.067 RESID 65 (K): CA 57.396 57.396 59.673 -2.277 RESID 65 (K): CB 30.246 30.246 32.376 -2.130 RESID 65 (K): H 8.784 8.784 8.915 -0.131 RESID 66 (R): N 118.451 118.451 116.747 1.704 RESID 66 (R): HA 4.070 4.070 4.083 -0.013 RESID 66 (R): CA 56.139 56.139 58.918 -2.779 RESID 66 (R): CB 26.766 26.766 29.096 -2.330 RESID 66 (R): H 8.600 8.600 8.870 -0.270 RESID 67 (D): N 119.627 119.627 116.646 2.981 RESID 67 (D): HA 4.194 4.194 4.766 -0.572 RESID 67 (D): CA 54.233 54.233 55.541 -1.308 RESID 67 (D): CB 37.996 37.996 40.708 -2.712 RESID 67 (D): H 7.089 7.089 7.818 -0.729 RESID 68 (A): N 119.421 119.421 124.329 -4.908 RESID 68 (A): HA 2.964 2.964 3.495 -0.531 RESID 68 (A): CA 51.703 51.703 55.234 -3.531 RESID 68 (A): CB 15.668 15.668 18.803 -3.135 RESID 68 (A): H 6.832 6.832 7.786 -0.954 RESID 69 (E): N 117.506 117.506 116.450 1.056 RESID 69 (E): HA 3.658 3.658 3.985 -0.327 RESID 69 (E): CA 57.162 57.162 58.522 -1.360 RESID 69 (E): CB 26.425 26.425 29.361 -2.936 RESID 69 (E): H 8.011 8.011 8.457 -0.446 RESID 70 (D): N 120.487 120.487 120.667 -0.180 RESID 70 (D): HA 4.266 4.266 4.441 -0.175 RESID 70 (D): CA 54.488 54.488 56.788 -2.300 RESID 70 (D): CB 37.462 37.462 41.082 -3.620 RESID 70 (D): H 8.020 8.020 7.601 0.419 RESID 71 (A): N 122.179 122.179 120.616 1.563 RESID 71 (A): HA 2.775 2.775 3.203 -0.428 RESID 71 (A): CA 51.745 51.745 54.513 -2.768 RESID 71 (A): CB 17.208 17.208 18.506 -1.298 RESID 71 (A): H 8.118 8.118 7.437 0.681 RESID 72 (M): N 118.380 118.380 115.074 3.306 RESID 72 (M): HA 3.655 3.655 4.185 -0.530 RESID 72 (M): CA 57.188 57.188 58.568 -1.380 RESID 72 (M): CB 30.409 30.409 32.638 -2.228 RESID 72 (M): H 8.279 8.279 7.424 0.855 RESID 73 (D): N 117.030 117.030 120.030 -3.000 RESID 73 (D): HA 4.327 4.327 4.530 -0.203 RESID 73 (D): CA 54.059 54.059 55.736 -1.677 RESID 73 (D): CB 38.093 38.093 40.850 -2.757 RESID 73 (D): H 7.749 7.749 7.731 0.018 RESID 74 (A): N 117.995 117.995 119.077 -1.082 RESID 74 (A): HA 4.124 4.124 4.617 -0.493 RESID 74 (A): CA 51.334 51.334 52.747 -1.413 RESID 74 (A): CB 17.659 17.659 20.457 -2.798 RESID 74 (A): H 7.347 7.347 7.394 -0.047 RESID 75 (M): N 112.202 112.202 116.423 -4.221 RESID 75 (M): HA 4.742 4.742 4.514 0.228 RESID 75 (M): CA 50.546 50.546 55.399 -4.853 RESID 75 (M): H 8.057 8.057 7.599 0.458 RESID 76 (D): N 120.043 120.043 121.107 -1.064 RESID 76 (D): HA 4.386 4.386 4.479 -0.093 RESID 76 (D): CA 54.945 54.945 56.096 -1.151 RESID 76 (D): CB 38.604 38.604 40.974 -2.369 RESID 76 (D): H 7.825 7.825 7.559 0.266 RESID 77 (G): N 117.743 117.743 111.790 5.953 RESID 77 (G): CA 43.016 43.016 45.639 -2.623 RESID 77 (G): H 8.636 8.636 7.842 0.794 RESID 78 (A): N 123.755 123.755 122.418 1.337 RESID 78 (A): HA 4.319 4.319 4.391 -0.072 RESID 78 (A): CA 49.036 49.036 51.490 -2.454 RESID 78 (A): CB 17.448 17.448 18.004 -0.556 RESID 78 (A): H 7.909 7.909 7.832 0.077 RESID 79 (V): N 118.703 118.703 119.891 -1.188 RESID 79 (V): HA 4.613 4.613 3.967 0.646 RESID 79 (V): CB 29.572 29.572 32.584 -3.012 RESID 79 (V): H 8.083 8.083 7.543 0.540 RESID 80 (L): N 129.473 129.473 118.120 11.353 RESID 80 (L): HA 4.543 4.543 4.804 -0.261 RESID 80 (L): CA 51.942 51.942 55.546 -3.604 RESID 80 (L): CB 42.585 42.585 43.046 -0.461 RESID 80 (L): H 8.895 8.895 8.016 0.879 RESID 81 (D): N 129.660 129.660 118.375 11.285 RESID 81 (D): HA 4.229 4.229 4.949 -0.720 RESID 81 (D): CA 52.252 52.252 55.292 -3.040 RESID 81 (D): CB 37.272 37.272 42.312 -5.040 RESID 81 (D): H 9.428 9.428 8.457 0.971 RESID 82 (G): N 100.557 100.557 108.093 -7.536 RESID 82 (G): CA 42.881 42.881 45.163 -2.282 RESID 82 (G): H 7.978 7.978 7.966 0.012 RESID 83 (R): N 120.104 120.104 118.533 1.571 RESID 83 (R): HA 4.550 4.550 4.496 0.054 RESID 83 (R): CA 51.106 51.106 55.825 -4.719 RESID 83 (R): CB 30.645 30.645 31.527 -0.882 RESID 83 (R): H 7.493 7.493 7.581 -0.088 RESID 84 (E): N 121.206 121.206 119.027 2.179 RESID 84 (E): HA 4.303 4.303 4.602 -0.299 RESID 84 (E): CA 53.429 53.429 56.198 -2.769 RESID 84 (E): CB 27.126 27.126 32.281 -5.155 RESID 84 (E): H 8.352 8.352 8.577 -0.225 RESID 85 (L): N 127.970 127.970 118.114 9.856 RESID 85 (L): HA 4.562 4.562 4.655 -0.093 RESID 85 (L): CA 52.523 52.523 54.383 -1.860 RESID 85 (L): CB 40.811 40.811 45.944 -5.133 RESID 85 (L): H 9.349 9.349 7.705 1.644 RESID 86 (R): N 121.001 121.001 119.768 1.233 RESID 86 (R): HA 5.174 5.174 5.067 0.107 RESID 86 (R): CA 51.595 51.595 54.888 -3.293 RESID 86 (R): CB 29.692 29.692 33.735 -4.043 RESID 86 (R): H 7.512 7.512 8.335 -0.823 RESID 87 (V): N 125.999 125.999 123.998 2.001 RESID 87 (V): HA 4.938 4.938 4.920 0.018 RESID 87 (V): CA 58.766 58.766 59.619 -0.853 RESID 87 (V): H 9.437 9.437 8.176 1.261 RESID 88 (Q): N 121.684 121.684 123.119 -1.435 RESID 88 (Q): HA 4.969 4.969 4.591 0.378 RESID 88 (Q): CA 50.899 50.899 54.002 -3.103 RESID 88 (Q): CB 31.157 31.157 31.487 -0.330 RESID 88 (Q): H 8.301 8.301 8.557 -0.256 RESID 89 (M): N 121.937 121.937 119.065 2.872 RESID 89 (M): HA 4.529 4.529 4.322 0.207 RESID 89 (M): CA 53.328 53.328 55.245 -1.917 RESID 89 (M): CB 28.750 28.750 32.507 -3.757 RESID 89 (M): H 8.714 8.714 8.662 0.052 RESID 90 (A): N 126.984 126.984 127.001 -0.017 RESID 90 (A): HA 4.417 4.417 4.349 0.068 RESID 90 (A): CA 49.803 49.803 52.289 -2.486 RESID 90 (A): CB 15.252 15.252 19.881 -4.628 RESID 90 (A): H 8.437 8.437 8.183 0.254 RESID 91 (R): H 9.886 9.886 8.845 1.041 RESID 93 (G): CA 41.736 41.736 44.238 -2.502 RESID 94 (R): N 120.921 120.921 120.207 0.714 RESID 94 (R): H 8.245 8.245 8.273 -0.028 RESID 95 (P): HA 4.593 4.593 4.410 0.183 RESID 95 (P): CA 58.989 58.989 62.715 -3.725 RESID 96 (P): HA 4.317 4.317 4.380 -0.063 RESID 96 (P): CA 60.395 60.395 63.690 -3.295 RESID 96 (P): CB 29.261 29.261 32.618 -3.357 RESID 97 (D): N 119.855 119.855 117.053 2.802 RESID 97 (D): HA 4.492 4.492 4.754 -0.262 RESID 97 (D): CA 51.415 51.415 53.316 -1.901 RESID 97 (D): CB 38.553 38.553 43.248 -4.695 RESID 97 (D): H 8.196 8.196 7.705 0.491 RESID 98 (S): N 116.150 116.150 115.895 0.255 RESID 98 (S): HA 4.286 4.286 4.419 -0.133 RESID 98 (S): CA 55.729 55.729 60.838 -5.109 RESID 98 (S): CB 61.088 61.088 63.759 -2.671 RESID 98 (S): H 8.070 8.070 8.604 -0.534 RESID 99 (H): N 119.771 119.771 114.992 4.779 RESID 99 (H): CB 27.067 27.067 30.973 -3.906 RESID 99 (H): H 8.322 8.322 8.289 0.033 N HA C CA CB H RESID 3 (Y): 3.189 0.029 ----- ----- -3.584 -0.202 RESID 4 (G): 0.962 ----- ----- ----- ----- 0.392 RESID 5 (R): 2.238 0.474 ----- -4.790 ----- -0.018 RESID 6 (P): ----- -0.413 ----- -3.211 ----- ----- RESID 7 (P): ----- -0.309 ----- -3.387 ----- ----- RESID 8 (P): ----- -0.433 ----- -2.383 -4.991 ----- RESID 9 (D): 1.652 -0.395 ----- -2.395 -5.271 -0.179 RESID 10 (V): 0.340 0.261 ----- -5.333 -2.961 -0.118 RESID 11 (E): 4.057 -0.296 ----- -0.757 -3.250 -0.061 RESID 12 (G): 0.840 ----- ----- -2.602 ----- 0.211 RESID 13 (M): 1.114 -0.321 ----- ----- -4.391 0.174 RESID 14 (T): 0.121 -0.016 ----- -1.922 -0.507 0.241 RESID 15 (S): -0.335 0.424 ----- ----- -0.924 0.701 RESID 16 (L): -0.908 0.669 ----- -3.909 -0.975 1.454 RESID 17 (K): -5.245 0.177 ----- -3.295 -1.529 1.059 RESID 18 (V): 5.230 0.219 ----- -2.800 -4.423 1.549 RESID 19 (D): 3.199 0.102 ----- -2.574 -2.719 0.406 RESID 20 (N): -3.065 -0.015 ----- -2.749 -3.220 -0.285 RESID 21 (L): -4.882 0.208 ----- -5.033 0.062 -0.298 RESID 22 (T): -7.684 0.293 ----- -9.004 -1.052 -0.232 RESID 23 (Y): 11.079 -0.202 ----- -2.265 -4.016 1.226 RESID 24 (R): -4.472 -0.274 ----- -2.820 -2.872 -0.499 RESID 25 (T): 2.927 -0.312 ----- 0.057 -3.822 -0.198 RESID 26 (S): 10.034 -0.119 ----- -2.266 -3.107 0.275 RESID 27 (P): ----- -0.447 ----- -2.195 ----- ----- RESID 28 (D): -1.103 -0.059 ----- -2.471 -2.457 -0.552 RESID 29 (T): 0.737 -0.334 ----- -2.773 -3.307 0.329 RESID 30 (L): -1.252 -0.226 ----- -2.392 -1.068 -0.840 RESID 31 (R): -1.130 -0.514 ----- -0.177 ----- 0.807 RESID 32 (R): -2.883 -0.180 ----- -1.891 -1.799 -0.041 RESID 33 (V): -3.666 -0.101 ----- -2.853 -2.721 -0.227 RESID 34 (F): 0.004 -0.449 ----- 0.558 -4.675 0.542 RESID 35 (E): -1.419 1.071 ----- -4.165 -3.441 0.143 RESID 36 (K): 0.406 -0.212 ----- -2.775 -2.365 -1.359 RESID 37 (Y): -2.884 -0.041 ----- -3.591 -2.458 -0.063 RESID 38 (G): -0.203 ----- ----- -3.506 ----- -0.522 RESID 39 (R): -3.807 -0.195 ----- -0.650 -4.978 0.084 RESID 40 (V): 12.973 -0.097 ----- -1.585 -4.613 0.499 RESID 41 (G): 3.750 ----- ----- -1.604 ----- 0.114 RESID 42 (D): -3.216 -0.050 ----- -0.929 ----- -0.275 RESID 43 (V): -0.513 -0.136 ----- -2.052 -0.254 -0.980 RESID 44 (Y): -0.869 -0.014 ----- -2.393 ----- 0.535 RESID 45 (I): 9.800 -0.100 ----- -2.520 -3.474 0.102 RESID 46 (P): ----- -0.251 ----- -3.382 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.265 RESID 48 (D): 6.969 -0.252 ----- -0.730 -0.194 0.572 RESID 49 (R): 6.100 -0.177 ----- -2.817 ----- 0.670 RESID 50 (Y): 5.269 -0.177 ----- -0.447 -3.446 0.860 RESID 51 (T): 0.156 0.045 ----- -1.816 -2.006 1.440 RESID 52 (K): -4.107 0.139 ----- -3.331 ----- -0.344 RESID 53 (E): 0.945 0.357 ----- -4.040 -0.847 0.203 RESID 54 (S): 2.308 ----- ----- ----- -1.915 0.836 RESID 55 (R): 0.878 -0.268 ----- -1.117 ----- -0.623 RESID 56 (G): -2.002 ----- ----- -2.235 ----- 0.603 RESID 57 (F): -0.236 0.627 ----- -3.017 -1.210 -0.165 RESID 58 (A): -4.362 0.083 ----- -4.796 2.448 0.509 RESID 59 (F): -11.710 0.786 ----- -4.281 -2.111 0.577 RESID 60 (V): -4.988 -0.335 ----- -1.782 -2.851 0.855 RESID 61 (R): 3.146 0.645 ----- -4.052 ----- -0.047 RESID 62 (F): -1.037 0.323 ----- -1.340 -1.881 0.827 RESID 63 (H): 7.369 -0.643 ----- 1.334 -5.148 -1.034 RESID 64 (D): -2.770 0.172 ----- -4.453 -1.211 0.643 RESID 65 (K): 0.453 -0.067 ----- -2.277 -2.130 -0.131 RESID 66 (R): 1.704 -0.013 ----- -2.779 -2.330 -0.270 RESID 67 (D): 2.981 -0.572 ----- -1.308 -2.712 -0.729 RESID 68 (A): -4.908 -0.531 ----- -3.531 -3.135 -0.954 RESID 69 (E): 1.056 -0.327 ----- -1.360 -2.936 -0.446 RESID 70 (D): -0.180 -0.175 ----- -2.300 -3.620 0.419 RESID 71 (A): 1.563 -0.428 ----- -2.768 -1.298 0.681 RESID 72 (M): 3.306 -0.530 ----- -1.380 -2.228 0.855 RESID 73 (D): -3.000 -0.203 ----- -1.677 -2.757 0.018 RESID 74 (A): -1.082 -0.493 ----- -1.413 -2.798 -0.047 RESID 75 (M): -4.221 0.228 ----- -4.853 ----- 0.458 RESID 76 (D): -1.064 -0.093 ----- -1.151 -2.369 0.266 RESID 77 (G): 5.953 ----- ----- -2.623 ----- 0.794 RESID 78 (A): 1.337 -0.072 ----- -2.454 -0.556 0.077 RESID 79 (V): -1.188 0.646 ----- ----- -3.012 0.540 RESID 80 (L): 11.353 -0.261 ----- -3.604 -0.461 0.879 RESID 81 (D): 11.285 -0.720 ----- -3.040 -5.040 0.971 RESID 82 (G): -7.536 ----- ----- -2.282 ----- 0.012 RESID 83 (R): 1.571 0.054 ----- -4.719 -0.882 -0.088 RESID 84 (E): 2.179 -0.299 ----- -2.769 -5.155 -0.225 RESID 85 (L): 9.856 -0.093 ----- -1.860 -5.133 1.644 RESID 86 (R): 1.233 0.107 ----- -3.293 -4.043 -0.823 RESID 87 (V): 2.001 0.018 ----- -0.853 ----- 1.261 RESID 88 (Q): -1.435 0.378 ----- -3.103 -0.330 -0.256 RESID 89 (M): 2.872 0.207 ----- -1.917 -3.757 0.052 RESID 90 (A): -0.017 0.068 ----- -2.486 -4.628 0.254 RESID 91 (R): ----- ----- ----- ----- ----- 1.041 RESID 93 (G): ----- ----- ----- -2.502 ----- ----- RESID 94 (R): 0.714 ----- ----- ----- ----- -0.028 RESID 95 (P): ----- 0.183 ----- -3.725 ----- ----- RESID 96 (P): ----- -0.063 ----- -3.295 -3.357 ----- RESID 97 (D): 2.802 -0.262 ----- -1.901 -4.695 0.491 RESID 98 (S): 0.255 -0.133 ----- -5.109 -2.671 -0.534 RESID 99 (H): 4.779 ----- ----- ----- -3.906 0.033 DATA CS_STAT_INFO N RMS: 4.509 ppm Count: 87 Average Difference: -0.838 +/- 4.456 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 100 Average Difference: 0.052 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.979 ppm Count: 87 Average Difference: 2.601 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 3.108 ppm Count: 71 Average Difference: 2.692 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 89 Average Difference: -0.187 +/- 0.613 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 118.959 -2.594 RESID 2 (S): HA 4.398 4.398 4.253 0.145 RESID 2 (S): CA 55.706 55.706 58.690 -2.984 RESID 2 (S): CB 61.260 61.260 63.861 -2.601 RESID 2 (S): H 8.112 8.112 8.493 -0.381 RESID 3 (Y): N 121.885 121.885 116.021 5.864 RESID 3 (Y): HA 4.634 4.634 4.136 0.498 RESID 3 (Y): CB 36.183 36.183 36.273 -0.090 RESID 3 (Y): H 8.155 8.155 8.292 -0.137 RESID 4 (G): N 109.771 109.771 107.737 2.034 RESID 4 (G): H 8.332 8.332 7.787 0.545 RESID 5 (R): N 121.087 121.087 120.845 0.242 RESID 5 (R): HA 4.541 4.541 3.987 0.554 RESID 5 (R): CA 51.195 51.195 56.029 -4.834 RESID 5 (R): H 8.224 8.224 7.826 0.398 RESID 6 (P): HA 4.239 4.239 4.581 -0.342 RESID 6 (P): CA 58.394 58.394 61.822 -3.429 RESID 7 (P): HA 4.384 4.384 4.691 -0.307 RESID 7 (P): CA 58.572 58.572 62.099 -3.527 RESID 8 (P): HA 4.273 4.273 4.716 -0.443 RESID 8 (P): CA 60.131 60.131 62.560 -2.429 RESID 8 (P): CB 29.097 29.097 33.216 -4.119 RESID 9 (D): N 119.118 119.118 115.434 3.684 RESID 9 (D): HA 4.512 4.512 4.664 -0.152 RESID 9 (D): CA 51.541 51.541 53.751 -2.210 RESID 9 (D): CB 37.499 37.499 41.309 -3.810 RESID 9 (D): H 8.425 8.425 8.345 0.080 RESID 10 (V): N 118.278 118.278 117.613 0.665 RESID 10 (V): HA 4.206 4.206 3.898 0.308 RESID 10 (V): CA 59.163 59.163 64.650 -5.487 RESID 10 (V): CB 28.998 28.998 31.366 -2.368 RESID 10 (V): H 7.882 7.882 7.978 -0.096 RESID 11 (E): N 123.222 123.222 120.283 2.939 RESID 11 (E): HA 4.048 4.048 4.250 -0.202 RESID 11 (E): CA 55.847 55.847 57.058 -1.211 RESID 11 (E): CB 26.447 26.447 28.798 -2.351 RESID 11 (E): H 8.328 8.328 8.666 -0.338 RESID 12 (G): N 108.993 108.993 108.424 0.569 RESID 12 (G): CA 42.699 42.699 45.255 -2.556 RESID 12 (G): H 8.361 8.361 8.009 0.352 RESID 13 (M): N 118.074 118.074 117.696 0.378 RESID 13 (M): HA 4.584 4.584 4.953 -0.369 RESID 13 (M): CB 31.447 31.447 34.226 -2.779 RESID 13 (M): H 7.493 7.493 7.523 -0.030 RESID 14 (T): N 118.968 118.968 116.678 2.290 RESID 14 (T): HA 4.534 4.534 4.124 0.410 RESID 14 (T): CA 60.656 60.656 65.567 -4.911 RESID 14 (T): CB 67.544 67.544 68.863 -1.319 RESID 14 (T): H 8.993 8.993 8.607 0.386 RESID 15 (S): N 123.365 123.365 114.667 8.698 RESID 15 (S): HA 5.017 5.017 4.126 0.891 RESID 15 (S): CB 61.787 61.787 61.874 -0.087 RESID 15 (S): H 9.097 9.097 7.891 1.206 RESID 16 (L): N 124.488 124.488 121.456 3.032 RESID 16 (L): HA 5.008 5.008 4.135 0.873 RESID 16 (L): CA 50.359 50.359 55.958 -5.599 RESID 16 (L): CB 41.102 41.102 43.355 -2.253 RESID 16 (L): H 9.495 9.495 7.499 1.996 RESID 17 (K): N 123.276 123.276 117.748 5.528 RESID 17 (K): HA 4.881 4.881 5.268 -0.387 RESID 17 (K): CA 52.425 52.425 54.208 -1.783 RESID 17 (K): CB 32.331 32.331 36.291 -3.960 RESID 17 (K): H 9.239 9.239 8.614 0.625 RESID 18 (V): N 130.086 130.086 119.731 10.355 RESID 18 (V): HA 4.774 4.774 4.715 0.059 RESID 18 (V): CA 58.226 58.226 60.871 -2.645 RESID 18 (V): CB 30.922 30.922 35.423 -4.502 RESID 18 (V): H 9.136 9.136 7.634 1.502 RESID 19 (D): N 125.621 125.621 123.057 2.564 RESID 19 (D): HA 5.178 5.178 5.122 0.056 RESID 19 (D): CA 50.614 50.614 52.852 -2.238 RESID 19 (D): CB 42.547 42.547 45.204 -2.657 RESID 19 (D): H 9.312 9.312 8.859 0.453 RESID 20 (N): N 112.496 112.496 115.191 -2.695 RESID 20 (N): HA 4.477 4.477 4.471 0.006 RESID 20 (N): CA 51.016 51.016 53.793 -2.777 RESID 20 (N): CB 34.619 34.619 38.107 -3.488 RESID 20 (N): H 8.438 8.438 8.725 -0.287 RESID 21 (L): N 114.844 114.844 120.047 -5.203 RESID 21 (L): HA 4.363 4.363 4.284 0.079 RESID 21 (L): CA 51.007 51.007 56.027 -5.020 RESID 21 (L): CB 41.016 41.016 40.976 0.040 RESID 21 (L): H 7.477 7.477 7.900 -0.423 RESID 22 (T): N 111.571 111.571 119.229 -7.658 RESID 22 (T): HA 4.361 4.361 4.481 -0.120 RESID 22 (T): CA 58.212 58.212 61.851 -3.639 RESID 22 (T): CB 68.233 68.233 70.360 -2.127 RESID 22 (T): H 8.341 8.341 8.055 0.286 RESID 23 (Y): N 122.008 122.008 119.584 2.424 RESID 23 (Y): HA 4.310 4.310 4.401 -0.091 RESID 23 (Y): CA 56.576 56.576 59.459 -2.883 RESID 23 (Y): CB 34.185 34.185 37.417 -3.232 RESID 23 (Y): H 8.587 8.587 8.847 -0.260 RESID 24 (R): N 114.767 114.767 116.719 -1.952 RESID 24 (R): HA 4.263 4.263 4.661 -0.398 RESID 24 (R): CA 53.096 53.096 55.559 -2.463 RESID 24 (R): CB 27.404 27.404 30.398 -2.994 RESID 24 (R): H 7.262 7.262 7.845 -0.583 RESID 25 (T): N 119.267 119.267 116.656 2.611 RESID 25 (T): HA 4.015 4.015 4.627 -0.612 RESID 25 (T): CA 62.247 62.247 61.078 1.169 RESID 25 (T): CB 65.785 65.785 70.976 -5.191 RESID 25 (T): H 7.348 7.348 7.582 -0.234 RESID 26 (S): N 124.341 124.341 115.480 8.861 RESID 26 (S): HA 4.861 4.861 4.989 -0.128 RESID 26 (S): CA 52.864 52.864 55.222 -2.358 RESID 26 (S): CB 61.783 61.783 64.804 -3.021 RESID 26 (S): H 8.319 8.319 8.051 0.268 RESID 27 (P): HA 4.010 4.010 4.349 -0.339 RESID 27 (P): CA 63.083 63.083 65.134 -2.051 RESID 28 (D): N 115.615 115.615 117.413 -1.798 RESID 28 (D): HA 4.376 4.376 4.445 -0.069 RESID 28 (D): CA 54.681 54.681 57.556 -2.875 RESID 28 (D): CB 38.252 38.252 40.799 -2.547 RESID 28 (D): H 8.020 8.020 8.452 -0.432 RESID 29 (T): N 118.079 118.079 116.925 1.154 RESID 29 (T): HA 3.902 3.902 4.152 -0.250 RESID 29 (T): CA 63.729 63.729 66.575 -2.845 RESID 29 (T): CB 65.634 65.634 68.942 -3.308 RESID 29 (T): H 7.766 7.766 7.444 0.322 RESID 30 (L): N 118.985 118.985 120.597 -1.612 RESID 30 (L): HA 4.053 4.053 4.222 -0.169 RESID 30 (L): CA 54.978 54.978 57.688 -2.710 RESID 30 (L): CB 39.831 39.831 40.799 -0.968 RESID 30 (L): H 7.495 7.495 8.441 -0.946 RESID 31 (R): N 119.245 119.245 119.824 -0.579 RESID 31 (R): HA 3.644 3.644 4.194 -0.550 RESID 31 (R): CA 58.356 58.356 58.800 -0.444 RESID 31 (R): H 8.583 8.583 7.727 0.856 RESID 32 (R): N 115.695 115.695 118.033 -2.338 RESID 32 (R): HA 4.072 4.072 4.235 -0.163 RESID 32 (R): CA 56.674 56.674 58.234 -1.560 RESID 32 (R): CB 27.558 27.558 29.291 -1.733 RESID 32 (R): H 7.707 7.707 7.920 -0.213 RESID 33 (V): N 115.500 115.500 117.650 -2.150 RESID 33 (V): HA 3.892 3.892 4.123 -0.231 RESID 33 (V): CA 62.656 62.656 64.891 -2.236 RESID 33 (V): CB 29.556 29.556 32.475 -2.919 RESID 33 (V): H 7.739 7.739 7.930 -0.191 RESID 34 (F): N 116.290 116.290 117.313 -1.023 RESID 34 (F): HA 4.498 4.498 4.981 -0.483 RESID 34 (F): CA 60.028 60.028 59.736 0.291 RESID 34 (F): CB 36.192 36.192 40.752 -4.560 RESID 34 (F): H 8.253 8.253 7.731 0.522 RESID 35 (E): N 119.333 119.333 121.623 -2.290 RESID 35 (E): HA 5.035 5.035 4.065 0.970 RESID 35 (E): CA 54.982 54.982 59.330 -4.348 RESID 35 (E): CB 26.174 26.174 29.565 -3.391 RESID 35 (E): H 8.583 8.583 8.432 0.150 RESID 36 (K): N 118.341 118.341 117.010 1.331 RESID 36 (K): HA 3.892 3.892 4.135 -0.243 RESID 36 (K): CA 55.459 55.459 58.382 -2.923 RESID 36 (K): CB 29.224 29.224 31.302 -2.078 RESID 36 (K): H 6.871 6.871 8.417 -1.546 RESID 37 (Y): N 115.014 115.014 118.461 -3.447 RESID 37 (Y): HA 4.307 4.307 4.353 -0.046 RESID 37 (Y): CA 56.234 56.234 60.022 -3.788 RESID 37 (Y): CB 36.635 36.635 38.958 -2.323 RESID 37 (Y): H 7.611 7.611 7.686 -0.075 RESID 38 (G): N 104.741 104.741 105.660 -0.919 RESID 38 (G): CA 41.629 41.629 45.411 -3.782 RESID 38 (G): H 7.356 7.356 8.026 -0.670 RESID 39 (R): N 115.783 115.783 118.571 -2.788 RESID 39 (R): HA 4.368 4.368 4.582 -0.214 RESID 39 (R): CA 54.703 54.703 55.258 -0.555 RESID 39 (R): CB 27.852 27.852 32.693 -4.841 RESID 39 (R): H 7.990 7.990 8.117 -0.127 RESID 40 (V): N 130.246 130.246 119.408 10.838 RESID 40 (V): HA 3.699 3.699 3.765 -0.066 RESID 40 (V): CA 59.483 59.483 60.925 -1.442 RESID 40 (V): CB 30.299 30.299 34.988 -4.689 RESID 40 (V): H 8.846 8.846 8.470 0.376 RESID 41 (G): N 114.952 114.952 114.135 0.817 RESID 41 (G): CA 42.905 42.905 45.693 -2.788 RESID 41 (G): H 8.943 8.943 8.306 0.637 RESID 42 (D): N 115.344 115.344 118.095 -2.751 RESID 42 (D): HA 4.712 4.712 4.875 -0.163 RESID 42 (D): CA 52.514 52.514 53.372 -0.858 RESID 42 (D): H 7.224 7.224 7.459 -0.235 RESID 43 (V): N 122.703 122.703 116.504 6.199 RESID 43 (V): HA 4.723 4.723 4.438 0.285 RESID 43 (V): CA 59.347 59.347 60.772 -1.425 RESID 43 (V): CB 32.582 32.582 34.714 -2.132 RESID 43 (V): H 7.551 7.551 8.338 -0.787 RESID 44 (Y): N 125.956 125.956 125.407 0.549 RESID 44 (Y): HA 4.971 4.971 4.626 0.345 RESID 44 (Y): CA 53.306 53.306 57.459 -4.154 RESID 44 (Y): H 9.023 9.023 8.046 0.977 RESID 45 (I): N 129.856 129.856 123.153 6.703 RESID 45 (I): HA 4.256 4.256 4.098 0.158 RESID 45 (I): CA 55.398 55.398 57.541 -2.143 RESID 45 (I): CB 36.314 36.314 40.407 -4.093 RESID 45 (I): H 8.231 8.231 7.989 0.242 RESID 46 (P): HA 3.904 3.904 4.029 -0.125 RESID 46 (P): CA 59.641 59.641 62.794 -3.153 RESID 47 (R): H 8.593 8.593 8.370 0.223 RESID 48 (D): N 125.712 125.712 118.575 7.137 RESID 48 (D): HA 4.382 4.382 4.082 0.300 RESID 48 (D): CA 52.459 52.459 55.649 -3.190 RESID 48 (D): CB 41.308 41.308 39.676 1.632 RESID 48 (D): H 8.948 8.948 8.549 0.399 RESID 49 (R): N 125.207 125.207 114.989 10.218 RESID 49 (R): HA 3.696 3.696 4.002 -0.306 RESID 49 (R): CA 55.614 55.614 58.055 -2.441 RESID 49 (R): H 8.688 8.688 8.624 0.064 RESID 50 (Y): N 117.911 117.911 109.470 8.441 RESID 50 (Y): HA 4.594 4.594 4.903 -0.309 RESID 50 (Y): CA 56.766 56.766 57.554 -0.788 RESID 50 (Y): CB 36.187 36.187 37.947 -1.760 RESID 50 (Y): H 8.449 8.449 6.880 1.569 RESID 51 (T): N 110.450 110.450 113.474 -3.024 RESID 51 (T): HA 4.230 4.230 4.302 -0.072 RESID 51 (T): CA 59.620 59.620 62.357 -2.737 RESID 51 (T): CB 67.745 67.745 69.997 -2.252 RESID 51 (T): H 9.141 9.141 7.204 1.937 RESID 52 (K): N 113.570 113.570 117.987 -4.417 RESID 52 (K): HA 3.955 3.955 3.800 0.155 RESID 52 (K): CA 54.428 54.428 57.676 -3.248 RESID 52 (K): H 7.821 7.821 7.894 -0.073 RESID 53 (E): N 118.364 118.364 119.938 -1.574 RESID 53 (E): HA 4.380 4.380 4.193 0.187 RESID 53 (E): CA 52.641 52.641 56.833 -4.191 RESID 53 (E): CB 28.841 28.841 30.463 -1.622 RESID 53 (E): H 7.714 7.714 7.729 -0.015 RESID 54 (S): N 115.692 115.692 112.980 2.712 RESID 54 (S): CB 61.369 61.369 63.943 -2.574 RESID 54 (S): H 8.705 8.705 8.185 0.520 RESID 55 (R): N 122.170 122.170 123.549 -1.379 RESID 55 (R): HA 4.317 4.317 4.577 -0.260 RESID 55 (R): CA 53.794 53.794 56.270 -2.476 RESID 55 (R): H 7.934 7.934 8.806 -0.872 RESID 56 (G): N 106.948 106.948 108.853 -1.905 RESID 56 (G): CA 43.275 43.275 45.355 -2.080 RESID 56 (G): H 8.557 8.557 7.984 0.573 RESID 57 (F): N 113.487 113.487 113.659 -0.172 RESID 57 (F): HA 5.592 5.592 5.031 0.561 RESID 57 (F): CA 51.911 51.911 55.319 -3.408 RESID 57 (F): CB 39.778 39.778 41.016 -1.238 RESID 57 (F): H 6.936 6.936 7.282 -0.346 RESID 58 (A): N 117.841 117.841 122.647 -4.806 RESID 58 (A): HA 4.748 4.748 4.421 0.327 RESID 58 (A): CA 46.535 46.535 51.061 -4.526 RESID 58 (A): CB 23.598 23.598 20.592 3.006 RESID 58 (A): H 8.848 8.848 8.285 0.563 RESID 59 (F): N 115.981 115.981 127.065 -11.084 RESID 59 (F): HA 5.673 5.673 4.905 0.768 RESID 59 (F): CA 53.862 53.862 58.315 -4.453 RESID 59 (F): CB 37.898 37.898 39.768 -1.870 RESID 59 (F): H 8.824 8.824 8.016 0.808 RESID 60 (V): N 123.120 123.120 123.367 -0.247 RESID 60 (V): HA 4.304 4.304 4.441 -0.137 RESID 60 (V): CA 58.931 58.931 59.705 -0.774 RESID 60 (V): CB 31.429 31.429 34.851 -3.422 RESID 60 (V): H 8.581 8.581 7.663 0.918 RESID 61 (R): N 123.954 123.954 118.270 5.684 RESID 61 (R): HA 5.552 5.552 5.237 0.315 RESID 61 (R): CA 50.515 50.515 54.233 -3.719 RESID 61 (R): H 8.727 8.727 8.504 0.223 RESID 62 (F): N 121.921 121.921 121.083 0.838 RESID 62 (F): HA 4.903 4.903 4.662 0.240 RESID 62 (F): CA 54.566 54.566 56.381 -1.815 RESID 62 (F): CB 39.886 39.886 43.013 -3.127 RESID 62 (F): H 9.127 9.127 8.232 0.895 RESID 63 (H): N 120.064 120.064 114.710 5.354 RESID 63 (H): HA 4.338 4.338 4.920 -0.582 RESID 63 (H): CA 57.261 57.261 55.853 1.408 RESID 63 (H): CB 27.288 27.288 32.013 -4.725 RESID 63 (H): H 7.982 7.982 8.985 -1.003 RESID 64 (D): N 119.665 119.665 122.329 -2.664 RESID 64 (D): HA 5.059 5.059 4.795 0.264 RESID 64 (D): CA 50.195 50.195 55.315 -5.120 RESID 64 (D): CB 41.098 41.098 41.587 -0.489 RESID 64 (D): H 9.096 9.096 8.551 0.545 RESID 65 (K): N 127.804 127.804 127.143 0.661 RESID 65 (K): HA 3.845 3.845 3.912 -0.067 RESID 65 (K): CA 57.396 57.396 59.469 -2.073 RESID 65 (K): CB 30.246 30.246 32.481 -2.235 RESID 65 (K): H 8.784 8.784 8.848 -0.064 RESID 66 (R): N 118.451 118.451 116.374 2.077 RESID 66 (R): HA 4.070 4.070 4.115 -0.045 RESID 66 (R): CA 56.139 56.139 58.951 -2.812 RESID 66 (R): CB 26.766 26.766 28.742 -1.976 RESID 66 (R): H 8.600 8.600 8.696 -0.096 RESID 67 (D): N 119.627 119.627 119.167 0.460 RESID 67 (D): HA 4.194 4.194 4.731 -0.537 RESID 67 (D): CA 54.233 54.233 56.491 -2.258 RESID 67 (D): CB 37.996 37.996 40.559 -2.563 RESID 67 (D): H 7.089 7.089 8.386 -1.297 RESID 68 (A): N 119.421 119.421 123.706 -4.285 RESID 68 (A): HA 2.964 2.964 3.500 -0.536 RESID 68 (A): CA 51.703 51.703 54.944 -3.241 RESID 68 (A): CB 15.668 15.668 18.689 -3.022 RESID 68 (A): H 6.832 6.832 7.803 -0.971 RESID 69 (E): N 117.506 117.506 117.396 0.110 RESID 69 (E): HA 3.658 3.658 3.960 -0.302 RESID 69 (E): CA 57.162 57.162 58.642 -1.480 RESID 69 (E): CB 26.425 26.425 29.392 -2.967 RESID 69 (E): H 8.011 8.011 8.042 -0.031 RESID 70 (D): N 120.487 120.487 121.353 -0.866 RESID 70 (D): HA 4.266 4.266 4.417 -0.151 RESID 70 (D): CA 54.488 54.488 56.770 -2.282 RESID 70 (D): CB 37.462 37.462 40.933 -3.471 RESID 70 (D): H 8.020 8.020 7.607 0.413 RESID 71 (A): N 122.179 122.179 120.577 1.602 RESID 71 (A): HA 2.775 2.775 3.241 -0.466 RESID 71 (A): CA 51.745 51.745 54.569 -2.824 RESID 71 (A): CB 17.208 17.208 18.355 -1.147 RESID 71 (A): H 8.118 8.118 7.504 0.614 RESID 72 (M): N 118.380 118.380 116.845 1.535 RESID 72 (M): HA 3.655 3.655 4.140 -0.485 RESID 72 (M): CA 57.188 57.188 58.492 -1.304 RESID 72 (M): CB 30.409 30.409 32.812 -2.403 RESID 72 (M): H 8.279 8.279 7.487 0.792 RESID 73 (D): N 117.030 117.030 119.006 -1.976 RESID 73 (D): HA 4.327 4.327 4.563 -0.236 RESID 73 (D): CA 54.059 54.059 55.552 -1.493 RESID 73 (D): CB 38.093 38.093 40.898 -2.805 RESID 73 (D): H 7.749 7.749 7.870 -0.121 RESID 74 (A): N 117.995 117.995 119.359 -1.364 RESID 74 (A): HA 4.124 4.124 4.637 -0.513 RESID 74 (A): CA 51.334 51.334 52.775 -1.441 RESID 74 (A): CB 17.659 17.659 20.418 -2.759 RESID 74 (A): H 7.347 7.347 7.471 -0.124 RESID 75 (M): N 112.202 112.202 116.641 -4.439 RESID 75 (M): HA 4.742 4.742 4.542 0.200 RESID 75 (M): CA 50.546 50.546 55.803 -5.257 RESID 75 (M): H 8.057 8.057 7.683 0.374 RESID 76 (D): N 120.043 120.043 120.719 -0.676 RESID 76 (D): HA 4.386 4.386 4.410 -0.024 RESID 76 (D): CA 54.945 54.945 56.601 -1.656 RESID 76 (D): CB 38.604 38.604 41.155 -2.551 RESID 76 (D): H 7.825 7.825 7.651 0.174 RESID 77 (G): N 117.743 117.743 112.307 5.436 RESID 77 (G): CA 43.016 43.016 45.657 -2.641 RESID 77 (G): H 8.636 8.636 8.199 0.437 RESID 78 (A): N 123.755 123.755 123.010 0.745 RESID 78 (A): HA 4.319 4.319 4.455 -0.136 RESID 78 (A): CA 49.036 49.036 51.404 -2.368 RESID 78 (A): CB 17.448 17.448 18.564 -1.116 RESID 78 (A): H 7.909 7.909 7.816 0.093 RESID 79 (V): N 118.703 118.703 120.080 -1.377 RESID 79 (V): HA 4.613 4.613 3.942 0.671 RESID 79 (V): CB 29.572 29.572 32.515 -2.943 RESID 79 (V): H 8.083 8.083 7.477 0.606 RESID 80 (L): N 129.473 129.473 118.922 10.551 RESID 80 (L): HA 4.543 4.543 4.595 -0.052 RESID 80 (L): CA 51.942 51.942 55.920 -3.978 RESID 80 (L): CB 42.585 42.585 42.924 -0.339 RESID 80 (L): H 8.895 8.895 8.465 0.430 RESID 81 (D): N 129.660 129.660 120.130 9.530 RESID 81 (D): HA 4.229 4.229 4.695 -0.466 RESID 81 (D): CA 52.252 52.252 53.701 -1.449 RESID 81 (D): CB 37.272 37.272 41.476 -4.204 RESID 81 (D): H 9.428 9.428 8.023 1.405 RESID 82 (G): N 100.557 100.557 107.172 -6.615 RESID 82 (G): CA 42.881 42.881 44.862 -1.981 RESID 82 (G): H 7.978 7.978 8.007 -0.029 RESID 83 (R): N 120.104 120.104 117.953 2.151 RESID 83 (R): HA 4.550 4.550 4.550 0.000 RESID 83 (R): CA 51.106 51.106 55.446 -4.340 RESID 83 (R): CB 30.645 30.645 31.778 -1.133 RESID 83 (R): H 7.493 7.493 7.463 0.030 RESID 84 (E): N 121.206 121.206 118.085 3.121 RESID 84 (E): HA 4.303 4.303 4.561 -0.258 RESID 84 (E): CA 53.429 53.429 56.425 -2.996 RESID 84 (E): CB 27.126 27.126 32.310 -5.184 RESID 84 (E): H 8.352 8.352 8.496 -0.144 RESID 85 (L): N 127.970 127.970 118.637 9.333 RESID 85 (L): HA 4.562 4.562 4.841 -0.279 RESID 85 (L): CA 52.523 52.523 53.346 -0.823 RESID 85 (L): CB 40.811 40.811 45.323 -4.512 RESID 85 (L): H 9.349 9.349 7.788 1.561 RESID 86 (R): N 121.001 121.001 122.134 -1.133 RESID 86 (R): HA 5.174 5.174 5.160 0.014 RESID 86 (R): CA 51.595 51.595 54.943 -3.348 RESID 86 (R): CB 29.692 29.692 32.398 -2.706 RESID 86 (R): H 7.512 7.512 8.294 -0.782 RESID 87 (V): N 125.999 125.999 123.322 2.677 RESID 87 (V): HA 4.938 4.938 4.894 0.044 RESID 87 (V): CA 58.766 58.766 60.685 -1.919 RESID 87 (V): H 9.437 9.437 9.255 0.182 RESID 88 (Q): N 121.684 121.684 123.358 -1.674 RESID 88 (Q): HA 4.969 4.969 4.720 0.249 RESID 88 (Q): CA 50.899 50.899 54.003 -3.104 RESID 88 (Q): CB 31.157 31.157 33.784 -2.627 RESID 88 (Q): H 8.301 8.301 8.136 0.165 RESID 89 (M): N 121.937 121.937 119.526 2.411 RESID 89 (M): HA 4.529 4.529 4.364 0.165 RESID 89 (M): CA 53.328 53.328 54.901 -1.573 RESID 89 (M): CB 28.750 28.750 32.440 -3.690 RESID 89 (M): H 8.714 8.714 8.771 -0.057 RESID 90 (A): N 126.984 126.984 127.416 -0.432 RESID 90 (A): HA 4.417 4.417 4.336 0.081 RESID 90 (A): CA 49.803 49.803 52.487 -2.684 RESID 90 (A): CB 15.252 15.252 19.832 -4.580 RESID 90 (A): H 8.437 8.437 8.095 0.342 RESID 91 (R): H 9.886 9.886 8.796 1.090 RESID 93 (G): CA 41.736 41.736 45.472 -3.736 RESID 94 (R): N 120.921 120.921 119.862 1.059 RESID 94 (R): H 8.245 8.245 7.686 0.559 RESID 95 (P): HA 4.593 4.593 4.578 0.015 RESID 95 (P): CA 58.989 58.989 62.127 -3.138 RESID 96 (P): HA 4.317 4.317 4.420 -0.103 RESID 96 (P): CA 60.395 60.395 64.136 -3.741 RESID 96 (P): CB 29.261 29.261 32.397 -3.136 RESID 97 (D): N 119.855 119.855 117.446 2.409 RESID 97 (D): HA 4.492 4.492 4.811 -0.319 RESID 97 (D): CA 51.415 51.415 54.076 -2.661 RESID 97 (D): CB 38.553 38.553 40.857 -2.304 RESID 97 (D): H 8.196 8.196 8.077 0.119 RESID 98 (S): N 116.150 116.150 117.439 -1.289 RESID 98 (S): HA 4.286 4.286 4.662 -0.376 RESID 98 (S): CA 55.729 55.729 58.960 -3.231 RESID 98 (S): CB 61.088 61.088 65.329 -4.241 RESID 98 (S): H 8.070 8.070 8.920 -0.850 RESID 99 (H): N 119.771 119.771 115.633 4.138 RESID 99 (H): CB 27.067 27.067 29.683 -2.616 RESID 99 (H): H 8.322 8.322 8.422 -0.100 N HA C CA CB H RESID 3 (Y): 5.864 0.498 ----- ----- -0.090 -0.137 RESID 4 (G): 2.034 ----- ----- ----- ----- 0.545 RESID 5 (R): 0.242 0.554 ----- -4.834 ----- 0.398 RESID 6 (P): ----- -0.342 ----- -3.429 ----- ----- RESID 7 (P): ----- -0.307 ----- -3.527 ----- ----- RESID 8 (P): ----- -0.443 ----- -2.429 -4.119 ----- RESID 9 (D): 3.684 -0.152 ----- -2.210 -3.810 0.080 RESID 10 (V): 0.665 0.308 ----- -5.487 -2.368 -0.096 RESID 11 (E): 2.939 -0.202 ----- -1.211 -2.351 -0.338 RESID 12 (G): 0.569 ----- ----- -2.556 ----- 0.352 RESID 13 (M): 0.378 -0.369 ----- ----- -2.779 -0.030 RESID 14 (T): 2.290 0.410 ----- -4.911 -1.319 0.386 RESID 15 (S): 8.698 0.891 ----- ----- -0.087 1.206 RESID 16 (L): 3.032 0.873 ----- -5.599 -2.253 1.996 RESID 17 (K): 5.528 -0.387 ----- -1.783 -3.960 0.625 RESID 18 (V): 10.355 0.059 ----- -2.645 -4.502 1.502 RESID 19 (D): 2.564 0.056 ----- -2.238 -2.657 0.453 RESID 20 (N): -2.695 0.006 ----- -2.777 -3.488 -0.287 RESID 21 (L): -5.203 0.079 ----- -5.020 0.040 -0.423 RESID 22 (T): -7.658 -0.120 ----- -3.639 -2.127 0.286 RESID 23 (Y): 2.424 -0.091 ----- -2.883 -3.232 -0.260 RESID 24 (R): -1.952 -0.398 ----- -2.463 -2.994 -0.583 RESID 25 (T): 2.611 -0.612 ----- 1.169 -5.191 -0.234 RESID 26 (S): 8.861 -0.128 ----- -2.358 -3.021 0.268 RESID 27 (P): ----- -0.339 ----- -2.051 ----- ----- RESID 28 (D): -1.798 -0.069 ----- -2.875 -2.547 -0.432 RESID 29 (T): 1.154 -0.250 ----- -2.845 -3.308 0.322 RESID 30 (L): -1.612 -0.169 ----- -2.710 -0.968 -0.946 RESID 31 (R): -0.579 -0.550 ----- -0.444 ----- 0.856 RESID 32 (R): -2.338 -0.163 ----- -1.560 -1.733 -0.213 RESID 33 (V): -2.150 -0.231 ----- -2.236 -2.919 -0.191 RESID 34 (F): -1.023 -0.483 ----- 0.291 -4.560 0.522 RESID 35 (E): -2.290 0.970 ----- -4.348 -3.391 0.150 RESID 36 (K): 1.331 -0.243 ----- -2.923 -2.078 -1.546 RESID 37 (Y): -3.447 -0.046 ----- -3.788 -2.323 -0.075 RESID 38 (G): -0.919 ----- ----- -3.782 ----- -0.670 RESID 39 (R): -2.788 -0.214 ----- -0.555 -4.841 -0.127 RESID 40 (V): 10.838 -0.066 ----- -1.442 -4.689 0.376 RESID 41 (G): 0.817 ----- ----- -2.788 ----- 0.637 RESID 42 (D): -2.751 -0.163 ----- -0.858 ----- -0.235 RESID 43 (V): 6.199 0.285 ----- -1.425 -2.132 -0.787 RESID 44 (Y): 0.549 0.345 ----- -4.154 ----- 0.977 RESID 45 (I): 6.703 0.158 ----- -2.143 -4.093 0.242 RESID 46 (P): ----- -0.125 ----- -3.153 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.223 RESID 48 (D): 7.137 0.300 ----- -3.190 1.632 0.399 RESID 49 (R): 10.218 -0.306 ----- -2.441 ----- 0.064 RESID 50 (Y): 8.441 -0.309 ----- -0.788 -1.760 1.569 RESID 51 (T): -3.024 -0.072 ----- -2.737 -2.252 1.937 RESID 52 (K): -4.417 0.155 ----- -3.248 ----- -0.073 RESID 53 (E): -1.574 0.187 ----- -4.191 -1.622 -0.015 RESID 54 (S): 2.712 ----- ----- ----- -2.574 0.520 RESID 55 (R): -1.379 -0.260 ----- -2.476 ----- -0.872 RESID 56 (G): -1.905 ----- ----- -2.080 ----- 0.573 RESID 57 (F): -0.172 0.561 ----- -3.408 -1.238 -0.346 RESID 58 (A): -4.806 0.327 ----- -4.526 3.006 0.563 RESID 59 (F): -11.084 0.768 ----- -4.453 -1.870 0.808 RESID 60 (V): -0.247 -0.137 ----- -0.774 -3.422 0.918 RESID 61 (R): 5.684 0.315 ----- -3.719 ----- 0.223 RESID 62 (F): 0.838 0.240 ----- -1.815 -3.127 0.895 RESID 63 (H): 5.354 -0.582 ----- 1.408 -4.725 -1.003 RESID 64 (D): -2.664 0.264 ----- -5.120 -0.489 0.545 RESID 65 (K): 0.661 -0.067 ----- -2.073 -2.235 -0.064 RESID 66 (R): 2.077 -0.045 ----- -2.812 -1.976 -0.096 RESID 67 (D): 0.460 -0.537 ----- -2.258 -2.563 -1.297 RESID 68 (A): -4.285 -0.536 ----- -3.241 -3.022 -0.971 RESID 69 (E): 0.110 -0.302 ----- -1.480 -2.967 -0.031 RESID 70 (D): -0.866 -0.151 ----- -2.282 -3.471 0.413 RESID 71 (A): 1.602 -0.466 ----- -2.824 -1.147 0.614 RESID 72 (M): 1.535 -0.485 ----- -1.304 -2.403 0.792 RESID 73 (D): -1.976 -0.236 ----- -1.493 -2.805 -0.121 RESID 74 (A): -1.364 -0.513 ----- -1.441 -2.759 -0.124 RESID 75 (M): -4.439 0.200 ----- -5.257 ----- 0.374 RESID 76 (D): -0.676 -0.024 ----- -1.656 -2.551 0.174 RESID 77 (G): 5.436 ----- ----- -2.641 ----- 0.437 RESID 78 (A): 0.745 -0.136 ----- -2.368 -1.116 0.093 RESID 79 (V): -1.377 0.671 ----- ----- -2.943 0.606 RESID 80 (L): 10.551 -0.052 ----- -3.978 -0.339 0.430 RESID 81 (D): 9.530 -0.466 ----- -1.449 -4.204 1.405 RESID 82 (G): -6.615 ----- ----- -1.981 ----- -0.029 RESID 83 (R): 2.151 0.000 ----- -4.340 -1.133 0.030 RESID 84 (E): 3.121 -0.258 ----- -2.996 -5.184 -0.144 RESID 85 (L): 9.333 -0.279 ----- -0.823 -4.512 1.561 RESID 86 (R): -1.133 0.014 ----- -3.348 -2.706 -0.782 RESID 87 (V): 2.677 0.044 ----- -1.919 ----- 0.182 RESID 88 (Q): -1.674 0.249 ----- -3.104 -2.627 0.165 RESID 89 (M): 2.411 0.165 ----- -1.573 -3.690 -0.057 RESID 90 (A): -0.432 0.081 ----- -2.684 -4.580 0.342 RESID 91 (R): ----- ----- ----- ----- ----- 1.090 RESID 93 (G): ----- ----- ----- -3.736 ----- ----- RESID 94 (R): 1.059 ----- ----- ----- ----- 0.559 RESID 95 (P): ----- 0.015 ----- -3.138 ----- ----- RESID 96 (P): ----- -0.103 ----- -3.741 -3.136 ----- RESID 97 (D): 2.409 -0.319 ----- -2.661 -2.304 0.119 RESID 98 (S): -1.289 -0.376 ----- -3.231 -4.241 -0.850 RESID 99 (H): 4.138 ----- ----- ----- -2.616 -0.100 DATA CS_STAT_INFO N RMS: 4.432 ppm Count: 87 Average Difference: -1.052 +/- 4.331 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 100 Average Difference: 0.027 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.980 ppm Count: 87 Average Difference: 2.655 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 2.992 ppm Count: 71 Average Difference: 2.594 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 89 Average Difference: -0.178 +/- 0.665 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 118.126 -1.761 RESID 2 (S): HA 4.398 4.398 4.807 -0.409 RESID 2 (S): CA 55.706 55.706 57.465 -1.759 RESID 2 (S): CB 61.260 61.260 64.953 -3.693 RESID 2 (S): H 8.112 8.112 8.182 -0.070 RESID 3 (Y): N 121.885 121.885 120.840 1.045 RESID 3 (Y): HA 4.634 4.634 4.299 0.335 RESID 3 (Y): CB 36.183 36.183 38.438 -2.255 RESID 3 (Y): H 8.155 8.155 8.713 -0.558 RESID 4 (G): N 109.771 109.771 106.615 3.156 RESID 4 (G): H 8.332 8.332 8.123 0.209 RESID 5 (R): N 121.087 121.087 117.132 3.955 RESID 5 (R): HA 4.541 4.541 4.068 0.473 RESID 5 (R): CA 51.195 51.195 56.180 -4.985 RESID 5 (R): H 8.224 8.224 8.426 -0.202 RESID 6 (P): HA 4.239 4.239 4.701 -0.462 RESID 6 (P): CA 58.394 58.394 61.439 -3.045 RESID 7 (P): HA 4.384 4.384 4.774 -0.390 RESID 7 (P): CA 58.572 58.572 62.132 -3.560 RESID 8 (P): HA 4.273 4.273 4.658 -0.385 RESID 8 (P): CA 60.131 60.131 62.702 -2.571 RESID 8 (P): CB 29.097 29.097 33.435 -4.338 RESID 9 (D): N 119.118 119.118 116.604 2.514 RESID 9 (D): HA 4.512 4.512 4.858 -0.346 RESID 9 (D): CA 51.541 51.541 53.674 -2.133 RESID 9 (D): CB 37.499 37.499 41.024 -3.525 RESID 9 (D): H 8.425 8.425 8.545 -0.120 RESID 10 (V): N 118.278 118.278 116.270 2.008 RESID 10 (V): HA 4.206 4.206 3.970 0.236 RESID 10 (V): CA 59.163 59.163 63.842 -4.679 RESID 10 (V): CB 28.998 28.998 31.414 -2.416 RESID 10 (V): H 7.882 7.882 7.913 -0.031 RESID 11 (E): N 123.222 123.222 119.323 3.899 RESID 11 (E): HA 4.048 4.048 4.389 -0.341 RESID 11 (E): CA 55.847 55.847 56.581 -0.734 RESID 11 (E): CB 26.447 26.447 29.718 -3.271 RESID 11 (E): H 8.328 8.328 8.211 0.117 RESID 12 (G): N 108.993 108.993 107.693 1.300 RESID 12 (G): CA 42.699 42.699 45.512 -2.813 RESID 12 (G): H 8.361 8.361 8.118 0.243 RESID 13 (M): N 118.074 118.074 117.948 0.126 RESID 13 (M): HA 4.584 4.584 4.900 -0.316 RESID 13 (M): CB 31.447 31.447 35.824 -4.377 RESID 13 (M): H 7.493 7.493 7.373 0.120 RESID 14 (T): N 118.968 118.968 118.462 0.506 RESID 14 (T): HA 4.534 4.534 4.521 0.013 RESID 14 (T): CA 60.656 60.656 62.945 -2.289 RESID 14 (T): CB 67.544 67.544 68.008 -0.465 RESID 14 (T): H 8.993 8.993 8.648 0.345 RESID 15 (S): N 123.365 123.365 122.863 0.502 RESID 15 (S): HA 5.017 5.017 4.624 0.393 RESID 15 (S): CB 61.787 61.787 63.060 -1.273 RESID 15 (S): H 9.097 9.097 8.224 0.873 RESID 16 (L): N 124.488 124.488 127.408 -2.920 RESID 16 (L): HA 5.008 5.008 4.648 0.360 RESID 16 (L): CA 50.359 50.359 53.007 -2.648 RESID 16 (L): CB 41.102 41.102 44.693 -3.591 RESID 16 (L): H 9.495 9.495 8.217 1.278 RESID 17 (K): N 123.276 123.276 127.559 -4.283 RESID 17 (K): HA 4.881 4.881 5.025 -0.144 RESID 17 (K): CA 52.425 52.425 54.090 -1.665 RESID 17 (K): CB 32.331 32.331 34.991 -2.660 RESID 17 (K): H 9.239 9.239 8.271 0.968 RESID 18 (V): N 130.086 130.086 123.541 6.545 RESID 18 (V): HA 4.774 4.774 4.559 0.215 RESID 18 (V): CA 58.226 58.226 60.938 -2.712 RESID 18 (V): CB 30.922 30.922 34.916 -3.994 RESID 18 (V): H 9.136 9.136 7.455 1.681 RESID 19 (D): N 125.621 125.621 123.520 2.101 RESID 19 (D): HA 5.178 5.178 4.981 0.197 RESID 19 (D): CA 50.614 50.614 52.879 -2.265 RESID 19 (D): CB 42.547 42.547 45.159 -2.612 RESID 19 (D): H 9.312 9.312 9.037 0.275 RESID 20 (N): N 112.496 112.496 115.531 -3.035 RESID 20 (N): HA 4.477 4.477 4.463 0.014 RESID 20 (N): CA 51.016 51.016 53.825 -2.809 RESID 20 (N): CB 34.619 34.619 37.964 -3.345 RESID 20 (N): H 8.438 8.438 8.766 -0.328 RESID 21 (L): N 114.844 114.844 118.141 -3.297 RESID 21 (L): HA 4.363 4.363 4.419 -0.056 RESID 21 (L): CA 51.007 51.007 56.134 -5.127 RESID 21 (L): CB 41.016 41.016 42.525 -1.509 RESID 21 (L): H 7.477 7.477 7.702 -0.225 RESID 22 (T): N 111.571 111.571 111.985 -0.414 RESID 22 (T): HA 4.361 4.361 4.687 -0.326 RESID 22 (T): CA 58.212 58.212 60.645 -2.433 RESID 22 (T): CB 68.233 68.233 71.348 -3.115 RESID 22 (T): H 8.341 8.341 8.179 0.162 RESID 23 (Y): N 122.008 122.008 119.949 2.059 RESID 23 (Y): HA 4.310 4.310 4.282 0.028 RESID 23 (Y): CA 56.576 56.576 59.460 -2.884 RESID 23 (Y): CB 34.185 34.185 37.911 -3.727 RESID 23 (Y): H 8.587 8.587 8.946 -0.359 RESID 24 (R): N 114.767 114.767 114.419 0.348 RESID 24 (R): HA 4.263 4.263 4.432 -0.169 RESID 24 (R): CA 53.096 53.096 55.241 -2.145 RESID 24 (R): CB 27.404 27.404 30.169 -2.765 RESID 24 (R): H 7.262 7.262 7.549 -0.287 RESID 25 (T): N 119.267 119.267 116.330 2.937 RESID 25 (T): HA 4.015 4.015 4.748 -0.733 RESID 25 (T): CA 62.247 62.247 61.225 1.022 RESID 25 (T): CB 65.785 65.785 71.904 -6.119 RESID 25 (T): H 7.348 7.348 7.772 -0.424 RESID 26 (S): N 124.341 124.341 115.209 9.132 RESID 26 (S): HA 4.861 4.861 4.990 -0.129 RESID 26 (S): CA 52.864 52.864 54.927 -2.063 RESID 26 (S): CB 61.783 61.783 64.933 -3.150 RESID 26 (S): H 8.319 8.319 8.357 -0.038 RESID 27 (P): HA 4.010 4.010 4.471 -0.461 RESID 27 (P): CA 63.083 63.083 65.349 -2.266 RESID 28 (D): N 115.615 115.615 117.184 -1.569 RESID 28 (D): HA 4.376 4.376 4.446 -0.070 RESID 28 (D): CA 54.681 54.681 57.420 -2.739 RESID 28 (D): CB 38.252 38.252 40.756 -2.504 RESID 28 (D): H 8.020 8.020 8.567 -0.547 RESID 29 (T): N 118.079 118.079 117.049 1.030 RESID 29 (T): HA 3.902 3.902 4.211 -0.309 RESID 29 (T): CA 63.729 63.729 66.602 -2.873 RESID 29 (T): CB 65.634 65.634 68.919 -3.285 RESID 29 (T): H 7.766 7.766 7.407 0.359 RESID 30 (L): N 118.985 118.985 120.606 -1.621 RESID 30 (L): HA 4.053 4.053 4.219 -0.166 RESID 30 (L): CA 54.978 54.978 57.641 -2.663 RESID 30 (L): CB 39.831 39.831 40.847 -1.016 RESID 30 (L): H 7.495 7.495 8.149 -0.654 RESID 31 (R): N 119.245 119.245 120.207 -0.962 RESID 31 (R): HA 3.644 3.644 4.193 -0.549 RESID 31 (R): CA 58.356 58.356 58.764 -0.408 RESID 31 (R): H 8.583 8.583 7.737 0.846 RESID 32 (R): N 115.695 115.695 118.100 -2.405 RESID 32 (R): HA 4.072 4.072 4.304 -0.232 RESID 32 (R): CA 56.674 56.674 57.959 -1.284 RESID 32 (R): CB 27.558 27.558 29.227 -1.669 RESID 32 (R): H 7.707 7.707 7.874 -0.167 RESID 33 (V): N 115.500 115.500 117.550 -2.050 RESID 33 (V): HA 3.892 3.892 4.125 -0.233 RESID 33 (V): CA 62.656 62.656 64.925 -2.269 RESID 33 (V): CB 29.556 29.556 32.593 -3.037 RESID 33 (V): H 7.739 7.739 7.896 -0.157 RESID 34 (F): N 116.290 116.290 116.738 -0.448 RESID 34 (F): HA 4.498 4.498 4.905 -0.407 RESID 34 (F): CA 60.028 60.028 59.437 0.591 RESID 34 (F): CB 36.192 36.192 40.794 -4.602 RESID 34 (F): H 8.253 8.253 7.698 0.555 RESID 35 (E): N 119.333 119.333 121.519 -2.186 RESID 35 (E): HA 5.035 5.035 4.031 1.004 RESID 35 (E): CA 54.982 54.982 59.567 -4.585 RESID 35 (E): CB 26.174 26.174 29.614 -3.440 RESID 35 (E): H 8.583 8.583 8.474 0.109 RESID 36 (K): N 118.341 118.341 117.513 0.828 RESID 36 (K): HA 3.892 3.892 4.129 -0.237 RESID 36 (K): CA 55.459 55.459 58.264 -2.805 RESID 36 (K): CB 29.224 29.224 31.528 -2.304 RESID 36 (K): H 6.871 6.871 8.435 -1.564 RESID 37 (Y): N 115.014 115.014 118.700 -3.686 RESID 37 (Y): HA 4.307 4.307 4.348 -0.041 RESID 37 (Y): CA 56.234 56.234 60.180 -3.946 RESID 37 (Y): CB 36.635 36.635 38.968 -2.333 RESID 37 (Y): H 7.611 7.611 7.719 -0.108 RESID 38 (G): N 104.741 104.741 105.332 -0.591 RESID 38 (G): CA 41.629 41.629 45.477 -3.848 RESID 38 (G): H 7.356 7.356 8.030 -0.674 RESID 39 (R): N 115.783 115.783 119.161 -3.378 RESID 39 (R): HA 4.368 4.368 4.596 -0.228 RESID 39 (R): CA 54.703 54.703 55.093 -0.390 RESID 39 (R): CB 27.852 27.852 32.895 -5.043 RESID 39 (R): H 7.990 7.990 8.108 -0.118 RESID 40 (V): N 130.246 130.246 118.636 11.610 RESID 40 (V): HA 3.699 3.699 3.756 -0.057 RESID 40 (V): CA 59.483 59.483 61.303 -1.820 RESID 40 (V): CB 30.299 30.299 34.866 -4.567 RESID 40 (V): H 8.846 8.846 8.357 0.489 RESID 41 (G): N 114.952 114.952 112.909 2.043 RESID 41 (G): CA 42.905 42.905 45.264 -2.359 RESID 41 (G): H 8.943 8.943 8.680 0.263 RESID 42 (D): N 115.344 115.344 119.748 -4.404 RESID 42 (D): HA 4.712 4.712 4.958 -0.246 RESID 42 (D): CA 52.514 52.514 53.698 -1.184 RESID 42 (D): H 7.224 7.224 7.551 -0.327 RESID 43 (V): N 122.703 122.703 123.664 -0.961 RESID 43 (V): HA 4.723 4.723 4.466 0.257 RESID 43 (V): CA 59.347 59.347 62.149 -2.802 RESID 43 (V): CB 32.582 32.582 32.842 -0.259 RESID 43 (V): H 7.551 7.551 8.421 -0.870 RESID 44 (Y): N 125.956 125.956 125.152 0.804 RESID 44 (Y): HA 4.971 4.971 4.955 0.016 RESID 44 (Y): CA 53.306 53.306 55.874 -2.568 RESID 44 (Y): H 9.023 9.023 9.135 -0.112 RESID 45 (I): N 129.856 129.856 121.207 8.649 RESID 45 (I): HA 4.256 4.256 4.315 -0.059 RESID 45 (I): CA 55.398 55.398 56.442 -1.044 RESID 45 (I): CB 36.314 36.314 36.985 -0.671 RESID 45 (I): H 8.231 8.231 8.384 -0.153 RESID 46 (P): HA 3.904 3.904 3.704 0.200 RESID 46 (P): CA 59.641 59.641 63.496 -3.856 RESID 47 (R): H 8.593 8.593 8.053 0.540 RESID 48 (D): N 125.712 125.712 117.431 8.281 RESID 48 (D): HA 4.382 4.382 4.036 0.346 RESID 48 (D): CA 52.459 52.459 54.955 -2.496 RESID 48 (D): CB 41.308 41.308 39.497 1.811 RESID 48 (D): H 8.948 8.948 8.561 0.387 RESID 49 (R): N 125.207 125.207 116.550 8.657 RESID 49 (R): HA 3.696 3.696 3.838 -0.142 RESID 49 (R): CA 55.614 55.614 58.309 -2.695 RESID 49 (R): H 8.688 8.688 8.424 0.264 RESID 50 (Y): N 117.911 117.911 111.079 6.832 RESID 50 (Y): HA 4.594 4.594 5.002 -0.408 RESID 50 (Y): CA 56.766 56.766 56.648 0.118 RESID 50 (Y): CB 36.187 36.187 38.871 -2.684 RESID 50 (Y): H 8.449 8.449 7.038 1.411 RESID 51 (T): N 110.450 110.450 112.632 -2.182 RESID 51 (T): HA 4.230 4.230 4.519 -0.289 RESID 51 (T): CA 59.620 59.620 61.985 -2.365 RESID 51 (T): CB 67.745 67.745 71.225 -3.480 RESID 51 (T): H 9.141 9.141 7.534 1.607 RESID 52 (K): N 113.570 113.570 119.495 -5.925 RESID 52 (K): HA 3.955 3.955 3.886 0.069 RESID 52 (K): CA 54.428 54.428 57.858 -3.430 RESID 52 (K): H 7.821 7.821 8.309 -0.488 RESID 53 (E): N 118.364 118.364 116.693 1.671 RESID 53 (E): HA 4.380 4.380 4.212 0.168 RESID 53 (E): CA 52.641 52.641 56.739 -4.098 RESID 53 (E): CB 28.841 28.841 29.653 -0.812 RESID 53 (E): H 7.714 7.714 7.829 -0.115 RESID 54 (S): N 115.692 115.692 113.868 1.824 RESID 54 (S): CB 61.369 61.369 64.144 -2.775 RESID 54 (S): H 8.705 8.705 7.378 1.327 RESID 55 (R): N 122.170 122.170 119.612 2.558 RESID 55 (R): HA 4.317 4.317 4.579 -0.262 RESID 55 (R): CA 53.794 53.794 55.908 -2.114 RESID 55 (R): H 7.934 7.934 8.383 -0.449 RESID 56 (G): N 106.948 106.948 109.379 -2.431 RESID 56 (G): CA 43.275 43.275 46.484 -3.209 RESID 56 (G): H 8.557 8.557 8.047 0.510 RESID 57 (F): N 113.487 113.487 112.838 0.649 RESID 57 (F): HA 5.592 5.592 4.817 0.775 RESID 57 (F): CA 51.911 51.911 54.334 -2.423 RESID 57 (F): CB 39.778 39.778 40.009 -0.231 RESID 57 (F): H 6.936 6.936 7.583 -0.647 RESID 58 (A): N 117.841 117.841 122.126 -4.285 RESID 58 (A): HA 4.748 4.748 4.435 0.313 RESID 58 (A): CA 46.535 46.535 51.267 -4.732 RESID 58 (A): CB 23.598 23.598 20.329 3.269 RESID 58 (A): H 8.848 8.848 8.097 0.751 RESID 59 (F): N 115.981 115.981 126.763 -10.782 RESID 59 (F): HA 5.673 5.673 4.578 1.095 RESID 59 (F): CA 53.862 53.862 58.140 -4.278 RESID 59 (F): CB 37.898 37.898 40.158 -2.260 RESID 59 (F): H 8.824 8.824 7.748 1.076 RESID 60 (V): N 123.120 123.120 122.116 1.004 RESID 60 (V): HA 4.304 4.304 4.688 -0.384 RESID 60 (V): CA 58.931 58.931 58.847 0.084 RESID 60 (V): CB 31.429 31.429 35.777 -4.348 RESID 60 (V): H 8.581 8.581 7.563 1.018 RESID 61 (R): N 123.954 123.954 118.676 5.278 RESID 61 (R): HA 5.552 5.552 5.164 0.388 RESID 61 (R): CA 50.515 50.515 54.548 -4.033 RESID 61 (R): H 8.727 8.727 8.348 0.380 RESID 62 (F): N 121.921 121.921 122.081 -0.160 RESID 62 (F): HA 4.903 4.903 4.549 0.354 RESID 62 (F): CA 54.566 54.566 56.693 -2.127 RESID 62 (F): CB 39.886 39.886 42.145 -2.259 RESID 62 (F): H 9.127 9.127 8.848 0.279 RESID 63 (H): N 120.064 120.064 115.366 4.698 RESID 63 (H): HA 4.338 4.338 4.887 -0.549 RESID 63 (H): CA 57.261 57.261 56.684 0.578 RESID 63 (H): CB 27.288 27.288 32.028 -4.740 RESID 63 (H): H 7.982 7.982 9.003 -1.021 RESID 64 (D): N 119.665 119.665 121.386 -1.721 RESID 64 (D): HA 5.059 5.059 4.906 0.153 RESID 64 (D): CA 50.195 50.195 54.764 -4.569 RESID 64 (D): CB 41.098 41.098 42.264 -1.166 RESID 64 (D): H 9.096 9.096 8.440 0.656 RESID 65 (K): N 127.804 127.804 126.679 1.125 RESID 65 (K): HA 3.845 3.845 3.896 -0.051 RESID 65 (K): CA 57.396 57.396 59.934 -2.538 RESID 65 (K): CB 30.246 30.246 32.415 -2.169 RESID 65 (K): H 8.784 8.784 8.884 -0.100 RESID 66 (R): N 118.451 118.451 116.815 1.636 RESID 66 (R): HA 4.070 4.070 4.114 -0.044 RESID 66 (R): CA 56.139 56.139 59.099 -2.960 RESID 66 (R): CB 26.766 26.766 28.931 -2.165 RESID 66 (R): H 8.600 8.600 8.535 0.065 RESID 67 (D): N 119.627 119.627 118.337 1.290 RESID 67 (D): HA 4.194 4.194 4.650 -0.456 RESID 67 (D): CA 54.233 54.233 56.847 -2.615 RESID 67 (D): CB 37.996 37.996 40.635 -2.639 RESID 67 (D): H 7.089 7.089 8.527 -1.438 RESID 68 (A): N 119.421 119.421 123.677 -4.256 RESID 68 (A): HA 2.964 2.964 3.566 -0.602 RESID 68 (A): CA 51.703 51.703 54.801 -3.098 RESID 68 (A): CB 15.668 15.668 18.671 -3.003 RESID 68 (A): H 6.832 6.832 7.764 -0.932 RESID 69 (E): N 117.506 117.506 117.307 0.199 RESID 69 (E): HA 3.658 3.658 3.959 -0.301 RESID 69 (E): CA 57.162 57.162 58.707 -1.545 RESID 69 (E): CB 26.425 26.425 29.468 -3.043 RESID 69 (E): H 8.011 8.011 8.602 -0.591 RESID 70 (D): N 120.487 120.487 121.152 -0.665 RESID 70 (D): HA 4.266 4.266 4.422 -0.156 RESID 70 (D): CA 54.488 54.488 56.780 -2.292 RESID 70 (D): CB 37.462 37.462 40.928 -3.466 RESID 70 (D): H 8.020 8.020 7.717 0.303 RESID 71 (A): N 122.179 122.179 120.684 1.495 RESID 71 (A): HA 2.775 2.775 3.309 -0.534 RESID 71 (A): CA 51.745 51.745 54.500 -2.755 RESID 71 (A): CB 17.208 17.208 18.213 -1.005 RESID 71 (A): H 8.118 8.118 7.266 0.852 RESID 72 (M): N 118.380 118.380 117.160 1.220 RESID 72 (M): HA 3.655 3.655 4.126 -0.471 RESID 72 (M): CA 57.188 57.188 58.745 -1.557 RESID 72 (M): CB 30.409 30.409 32.758 -2.349 RESID 72 (M): H 8.279 8.279 7.427 0.852 RESID 73 (D): N 117.030 117.030 119.072 -2.042 RESID 73 (D): HA 4.327 4.327 4.535 -0.208 RESID 73 (D): CA 54.059 54.059 55.774 -1.715 RESID 73 (D): CB 38.093 38.093 40.934 -2.841 RESID 73 (D): H 7.749 7.749 8.014 -0.265 RESID 74 (A): N 117.995 117.995 119.052 -1.057 RESID 74 (A): HA 4.124 4.124 4.586 -0.462 RESID 74 (A): CA 51.334 51.334 52.787 -1.453 RESID 74 (A): CB 17.659 17.659 20.198 -2.539 RESID 74 (A): H 7.347 7.347 7.552 -0.205 RESID 75 (M): N 112.202 112.202 116.967 -4.765 RESID 75 (M): HA 4.742 4.742 4.537 0.205 RESID 75 (M): CA 50.546 50.546 55.881 -5.335 RESID 75 (M): H 8.057 8.057 7.771 0.286 RESID 76 (D): N 120.043 120.043 120.479 -0.436 RESID 76 (D): HA 4.386 4.386 4.559 -0.173 RESID 76 (D): CA 54.945 54.945 56.316 -1.371 RESID 76 (D): CB 38.604 38.604 41.664 -3.060 RESID 76 (D): H 7.825 7.825 7.640 0.185 RESID 77 (G): N 117.743 117.743 113.055 4.688 RESID 77 (G): CA 43.016 43.016 45.545 -2.529 RESID 77 (G): H 8.636 8.636 8.692 -0.056 RESID 78 (A): N 123.755 123.755 122.457 1.298 RESID 78 (A): HA 4.319 4.319 4.602 -0.283 RESID 78 (A): CA 49.036 49.036 50.733 -1.697 RESID 78 (A): CB 17.448 17.448 19.638 -2.190 RESID 78 (A): H 7.909 7.909 7.510 0.399 RESID 79 (V): N 118.703 118.703 121.610 -2.907 RESID 79 (V): HA 4.613 4.613 3.873 0.740 RESID 79 (V): CB 29.572 29.572 32.953 -3.381 RESID 79 (V): H 8.083 8.083 8.078 0.005 RESID 80 (L): N 129.473 129.473 119.979 9.494 RESID 80 (L): HA 4.543 4.543 4.623 -0.080 RESID 80 (L): CA 51.942 51.942 55.733 -3.791 RESID 80 (L): CB 42.585 42.585 43.182 -0.597 RESID 80 (L): H 8.895 8.895 8.484 0.411 RESID 81 (D): N 129.660 129.660 118.477 11.183 RESID 81 (D): HA 4.229 4.229 4.664 -0.435 RESID 81 (D): CA 52.252 52.252 53.651 -1.399 RESID 81 (D): CB 37.272 37.272 41.756 -4.484 RESID 81 (D): H 9.428 9.428 7.981 1.447 RESID 82 (G): N 100.557 100.557 108.169 -7.612 RESID 82 (G): CA 42.881 42.881 45.564 -2.683 RESID 82 (G): H 7.978 7.978 8.363 -0.385 RESID 83 (R): N 120.104 120.104 116.870 3.234 RESID 83 (R): HA 4.550 4.550 4.468 0.082 RESID 83 (R): CA 51.106 51.106 53.596 -2.490 RESID 83 (R): CB 30.645 30.645 30.894 -0.249 RESID 83 (R): H 7.493 7.493 7.970 -0.477 RESID 84 (E): N 121.206 121.206 120.765 0.441 RESID 84 (E): HA 4.303 4.303 4.168 0.135 RESID 84 (E): CA 53.429 53.429 56.392 -2.962 RESID 84 (E): CB 27.126 27.126 29.296 -2.170 RESID 84 (E): H 8.352 8.352 8.263 0.089 RESID 85 (L): N 127.970 127.970 120.489 7.481 RESID 85 (L): HA 4.562 4.562 4.089 0.473 RESID 85 (L): CA 52.523 52.523 56.497 -3.974 RESID 85 (L): CB 40.811 40.811 41.656 -0.845 RESID 85 (L): H 9.349 9.349 8.584 0.765 RESID 86 (R): N 121.001 121.001 122.001 -1.000 RESID 86 (R): HA 5.174 5.174 5.260 -0.086 RESID 86 (R): CA 51.595 51.595 53.584 -1.989 RESID 86 (R): CB 29.692 29.692 33.157 -3.465 RESID 86 (R): H 7.512 7.512 8.180 -0.668 RESID 87 (V): N 125.999 125.999 124.050 1.949 RESID 87 (V): HA 4.938 4.938 4.786 0.152 RESID 87 (V): CA 58.766 58.766 60.912 -2.146 RESID 87 (V): H 9.437 9.437 8.359 1.078 RESID 88 (Q): N 121.684 121.684 124.548 -2.864 RESID 88 (Q): HA 4.969 4.969 4.689 0.280 RESID 88 (Q): CA 50.899 50.899 53.190 -2.291 RESID 88 (Q): CB 31.157 31.157 33.066 -1.909 RESID 88 (Q): H 8.301 8.301 8.352 -0.051 RESID 89 (M): N 121.937 121.937 119.312 2.625 RESID 89 (M): HA 4.529 4.529 4.234 0.295 RESID 89 (M): CA 53.328 53.328 56.405 -3.077 RESID 89 (M): CB 28.750 28.750 32.766 -4.016 RESID 89 (M): H 8.714 8.714 8.883 -0.169 RESID 90 (A): N 126.984 126.984 121.795 5.189 RESID 90 (A): HA 4.417 4.417 4.620 -0.203 RESID 90 (A): CA 49.803 49.803 52.020 -2.217 RESID 90 (A): CB 15.252 15.252 20.866 -5.614 RESID 90 (A): H 8.437 8.437 8.109 0.328 RESID 91 (R): H 9.886 9.886 8.372 1.514 RESID 93 (G): CA 41.736 41.736 45.416 -3.680 RESID 94 (R): N 120.921 120.921 117.849 3.072 RESID 94 (R): H 8.245 8.245 8.070 0.175 RESID 95 (P): HA 4.593 4.593 4.443 0.150 RESID 95 (P): CA 58.989 58.989 62.819 -3.830 RESID 96 (P): HA 4.317 4.317 4.394 -0.077 RESID 96 (P): CA 60.395 60.395 63.725 -3.330 RESID 96 (P): CB 29.261 29.261 32.701 -3.440 RESID 97 (D): N 119.855 119.855 117.160 2.695 RESID 97 (D): HA 4.492 4.492 4.830 -0.338 RESID 97 (D): CA 51.415 51.415 53.025 -1.610 RESID 97 (D): CB 38.553 38.553 41.728 -3.175 RESID 97 (D): H 8.196 8.196 7.815 0.381 RESID 98 (S): N 116.150 116.150 114.515 1.635 RESID 98 (S): HA 4.286 4.286 4.565 -0.279 RESID 98 (S): CA 55.729 55.729 58.562 -2.833 RESID 98 (S): CB 61.088 61.088 64.588 -3.500 RESID 98 (S): H 8.070 8.070 8.562 -0.492 RESID 99 (H): N 119.771 119.771 119.893 -0.122 RESID 99 (H): CB 27.067 27.067 30.898 -3.831 RESID 99 (H): H 8.322 8.322 8.379 -0.057 N HA C CA CB H RESID 3 (Y): 1.045 0.335 ----- ----- -2.255 -0.558 RESID 4 (G): 3.156 ----- ----- ----- ----- 0.209 RESID 5 (R): 3.955 0.473 ----- -4.985 ----- -0.202 RESID 6 (P): ----- -0.462 ----- -3.045 ----- ----- RESID 7 (P): ----- -0.390 ----- -3.560 ----- ----- RESID 8 (P): ----- -0.385 ----- -2.571 -4.338 ----- RESID 9 (D): 2.514 -0.346 ----- -2.133 -3.525 -0.120 RESID 10 (V): 2.008 0.236 ----- -4.679 -2.416 -0.031 RESID 11 (E): 3.899 -0.341 ----- -0.734 -3.271 0.117 RESID 12 (G): 1.300 ----- ----- -2.813 ----- 0.243 RESID 13 (M): 0.126 -0.316 ----- ----- -4.377 0.120 RESID 14 (T): 0.506 0.013 ----- -2.289 -0.465 0.345 RESID 15 (S): 0.502 0.393 ----- ----- -1.273 0.873 RESID 16 (L): -2.920 0.360 ----- -2.648 -3.591 1.278 RESID 17 (K): -4.283 -0.144 ----- -1.665 -2.660 0.968 RESID 18 (V): 6.545 0.215 ----- -2.712 -3.994 1.681 RESID 19 (D): 2.101 0.197 ----- -2.265 -2.612 0.275 RESID 20 (N): -3.035 0.014 ----- -2.809 -3.345 -0.328 RESID 21 (L): -3.297 -0.056 ----- -5.127 -1.509 -0.225 RESID 22 (T): -0.414 -0.326 ----- -2.433 -3.115 0.162 RESID 23 (Y): 2.059 0.028 ----- -2.884 -3.727 -0.359 RESID 24 (R): 0.348 -0.169 ----- -2.145 -2.765 -0.287 RESID 25 (T): 2.937 -0.733 ----- 1.022 -6.119 -0.424 RESID 26 (S): 9.132 -0.129 ----- -2.063 -3.150 -0.038 RESID 27 (P): ----- -0.461 ----- -2.266 ----- ----- RESID 28 (D): -1.569 -0.070 ----- -2.739 -2.504 -0.547 RESID 29 (T): 1.030 -0.309 ----- -2.873 -3.285 0.359 RESID 30 (L): -1.621 -0.166 ----- -2.663 -1.016 -0.654 RESID 31 (R): -0.962 -0.549 ----- -0.408 ----- 0.846 RESID 32 (R): -2.405 -0.232 ----- -1.284 -1.669 -0.167 RESID 33 (V): -2.050 -0.233 ----- -2.269 -3.037 -0.157 RESID 34 (F): -0.448 -0.407 ----- 0.591 -4.602 0.555 RESID 35 (E): -2.186 1.004 ----- -4.585 -3.440 0.109 RESID 36 (K): 0.828 -0.237 ----- -2.805 -2.304 -1.564 RESID 37 (Y): -3.686 -0.041 ----- -3.946 -2.333 -0.108 RESID 38 (G): -0.591 ----- ----- -3.848 ----- -0.674 RESID 39 (R): -3.378 -0.228 ----- -0.390 -5.043 -0.118 RESID 40 (V): 11.610 -0.057 ----- -1.820 -4.567 0.489 RESID 41 (G): 2.043 ----- ----- -2.359 ----- 0.263 RESID 42 (D): -4.404 -0.246 ----- -1.184 ----- -0.327 RESID 43 (V): -0.961 0.257 ----- -2.802 -0.259 -0.870 RESID 44 (Y): 0.804 0.016 ----- -2.568 ----- -0.112 RESID 45 (I): 8.649 -0.059 ----- -1.044 -0.671 -0.153 RESID 46 (P): ----- 0.200 ----- -3.856 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.540 RESID 48 (D): 8.281 0.346 ----- -2.496 1.811 0.387 RESID 49 (R): 8.657 -0.142 ----- -2.695 ----- 0.264 RESID 50 (Y): 6.832 -0.408 ----- 0.118 -2.684 1.411 RESID 51 (T): -2.182 -0.289 ----- -2.365 -3.480 1.607 RESID 52 (K): -5.925 0.069 ----- -3.430 ----- -0.488 RESID 53 (E): 1.671 0.168 ----- -4.098 -0.812 -0.115 RESID 54 (S): 1.824 ----- ----- ----- -2.775 1.327 RESID 55 (R): 2.558 -0.262 ----- -2.114 ----- -0.449 RESID 56 (G): -2.431 ----- ----- -3.209 ----- 0.510 RESID 57 (F): 0.649 0.775 ----- -2.423 -0.231 -0.647 RESID 58 (A): -4.285 0.313 ----- -4.732 3.269 0.751 RESID 59 (F): -10.782 1.095 ----- -4.278 -2.260 1.076 RESID 60 (V): 1.004 -0.384 ----- 0.084 -4.348 1.018 RESID 61 (R): 5.278 0.388 ----- -4.033 ----- 0.380 RESID 62 (F): -0.160 0.354 ----- -2.127 -2.259 0.279 RESID 63 (H): 4.698 -0.549 ----- 0.578 -4.740 -1.021 RESID 64 (D): -1.721 0.153 ----- -4.569 -1.166 0.656 RESID 65 (K): 1.125 -0.051 ----- -2.538 -2.169 -0.100 RESID 66 (R): 1.636 -0.044 ----- -2.960 -2.165 0.065 RESID 67 (D): 1.290 -0.456 ----- -2.615 -2.639 -1.438 RESID 68 (A): -4.256 -0.602 ----- -3.098 -3.003 -0.932 RESID 69 (E): 0.199 -0.301 ----- -1.545 -3.043 -0.591 RESID 70 (D): -0.665 -0.156 ----- -2.292 -3.466 0.303 RESID 71 (A): 1.495 -0.534 ----- -2.755 -1.005 0.852 RESID 72 (M): 1.220 -0.471 ----- -1.557 -2.349 0.852 RESID 73 (D): -2.042 -0.208 ----- -1.715 -2.841 -0.265 RESID 74 (A): -1.057 -0.462 ----- -1.453 -2.539 -0.205 RESID 75 (M): -4.765 0.205 ----- -5.335 ----- 0.286 RESID 76 (D): -0.436 -0.173 ----- -1.371 -3.060 0.185 RESID 77 (G): 4.688 ----- ----- -2.529 ----- -0.056 RESID 78 (A): 1.298 -0.283 ----- -1.697 -2.190 0.399 RESID 79 (V): -2.907 0.740 ----- ----- -3.381 0.005 RESID 80 (L): 9.494 -0.080 ----- -3.791 -0.597 0.411 RESID 81 (D): 11.183 -0.435 ----- -1.399 -4.484 1.447 RESID 82 (G): -7.612 ----- ----- -2.683 ----- -0.385 RESID 83 (R): 3.234 0.082 ----- -2.490 -0.249 -0.477 RESID 84 (E): 0.441 0.135 ----- -2.962 -2.170 0.089 RESID 85 (L): 7.481 0.473 ----- -3.974 -0.845 0.765 RESID 86 (R): -1.000 -0.086 ----- -1.989 -3.465 -0.668 RESID 87 (V): 1.949 0.152 ----- -2.146 ----- 1.078 RESID 88 (Q): -2.864 0.280 ----- -2.291 -1.909 -0.051 RESID 89 (M): 2.625 0.295 ----- -3.077 -4.016 -0.169 RESID 90 (A): 5.189 -0.203 ----- -2.217 -5.614 0.328 RESID 91 (R): ----- ----- ----- ----- ----- 1.514 RESID 93 (G): ----- ----- ----- -3.680 ----- ----- RESID 94 (R): 3.072 ----- ----- ----- ----- 0.175 RESID 95 (P): ----- 0.150 ----- -3.830 ----- ----- RESID 96 (P): ----- -0.077 ----- -3.330 -3.440 ----- RESID 97 (D): 2.695 -0.338 ----- -1.610 -3.175 0.381 RESID 98 (S): 1.635 -0.279 ----- -2.833 -3.500 -0.492 RESID 99 (H): -0.122 ----- ----- ----- -3.831 -0.057 DATA CS_STAT_INFO N RMS: 4.101 ppm Count: 87 Average Difference: -0.866 +/- 4.031 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 100 Average Difference: 0.026 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.816 ppm Count: 87 Average Difference: 2.517 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 3.070 ppm Count: 71 Average Difference: 2.644 +/- 1.570 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 89 Average Difference: -0.130 +/- 0.652 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 116.927 -0.562 RESID 2 (S): HA 4.398 4.398 4.676 -0.278 RESID 2 (S): CA 55.706 55.706 57.919 -2.213 RESID 2 (S): CB 61.260 61.260 65.349 -4.089 RESID 2 (S): H 8.112 8.112 8.645 -0.533 RESID 3 (Y): N 121.885 121.885 118.652 3.233 RESID 3 (Y): HA 4.634 4.634 4.195 0.439 RESID 3 (Y): CB 36.183 36.183 36.603 -0.420 RESID 3 (Y): H 8.155 8.155 8.360 -0.205 RESID 4 (G): N 109.771 109.771 107.886 1.885 RESID 4 (G): H 8.332 8.332 8.205 0.127 RESID 5 (R): N 121.087 121.087 116.732 4.355 RESID 5 (R): HA 4.541 4.541 4.543 -0.002 RESID 5 (R): CA 51.195 51.195 55.024 -3.829 RESID 5 (R): H 8.224 8.224 7.967 0.257 RESID 6 (P): HA 4.239 4.239 4.615 -0.376 RESID 6 (P): CA 58.394 58.394 62.255 -3.861 RESID 7 (P): HA 4.384 4.384 4.720 -0.336 RESID 7 (P): CA 58.572 58.572 62.438 -3.865 RESID 8 (P): HA 4.273 4.273 4.722 -0.449 RESID 8 (P): CA 60.131 60.131 62.614 -2.483 RESID 8 (P): CB 29.097 29.097 33.774 -4.677 RESID 9 (D): N 119.118 119.118 116.821 2.297 RESID 9 (D): HA 4.512 4.512 4.894 -0.382 RESID 9 (D): CA 51.541 51.541 53.705 -2.164 RESID 9 (D): CB 37.499 37.499 41.028 -3.529 RESID 9 (D): H 8.425 8.425 8.519 -0.094 RESID 10 (V): N 118.278 118.278 114.504 3.774 RESID 10 (V): HA 4.206 4.206 3.964 0.242 RESID 10 (V): CA 59.163 59.163 64.347 -5.184 RESID 10 (V): CB 28.998 28.998 31.636 -2.638 RESID 10 (V): H 7.882 7.882 8.031 -0.149 RESID 11 (E): N 123.222 123.222 118.983 4.239 RESID 11 (E): HA 4.048 4.048 4.428 -0.380 RESID 11 (E): CA 55.847 55.847 56.247 -0.400 RESID 11 (E): CB 26.447 26.447 29.846 -3.399 RESID 11 (E): H 8.328 8.328 8.089 0.239 RESID 12 (G): N 108.993 108.993 107.859 1.134 RESID 12 (G): CA 42.699 42.699 45.518 -2.819 RESID 12 (G): H 8.361 8.361 8.231 0.130 RESID 13 (M): N 118.074 118.074 117.850 0.224 RESID 13 (M): HA 4.584 4.584 4.946 -0.362 RESID 13 (M): CB 31.447 31.447 35.003 -3.556 RESID 13 (M): H 7.493 7.493 7.459 0.034 RESID 14 (T): N 118.968 118.968 116.530 2.438 RESID 14 (T): HA 4.534 4.534 4.320 0.214 RESID 14 (T): CA 60.656 60.656 64.285 -3.629 RESID 14 (T): CB 67.544 67.544 69.496 -1.952 RESID 14 (T): H 8.993 8.993 8.220 0.773 RESID 15 (S): N 123.365 123.365 117.718 5.647 RESID 15 (S): HA 5.017 5.017 5.023 -0.006 RESID 15 (S): CB 61.787 61.787 63.780 -1.993 RESID 15 (S): H 9.097 9.097 8.911 0.186 RESID 16 (L): N 124.488 124.488 125.143 -0.655 RESID 16 (L): HA 5.008 5.008 4.148 0.860 RESID 16 (L): CA 50.359 50.359 55.849 -5.490 RESID 16 (L): CB 41.102 41.102 43.444 -2.342 RESID 16 (L): H 9.495 9.495 7.621 1.874 RESID 17 (K): N 123.276 123.276 121.162 2.114 RESID 17 (K): HA 4.881 4.881 5.265 -0.384 RESID 17 (K): CA 52.425 52.425 53.781 -1.356 RESID 17 (K): CB 32.331 32.331 36.108 -3.776 RESID 17 (K): H 9.239 9.239 8.945 0.294 RESID 18 (V): N 130.086 130.086 117.635 12.451 RESID 18 (V): HA 4.774 4.774 5.066 -0.292 RESID 18 (V): CA 58.226 58.226 59.672 -1.446 RESID 18 (V): CB 30.922 30.922 35.266 -4.344 RESID 18 (V): H 9.136 9.136 7.760 1.376 RESID 19 (D): N 125.621 125.621 124.224 1.397 RESID 19 (D): HA 5.178 5.178 5.101 0.077 RESID 19 (D): CA 50.614 50.614 53.145 -2.530 RESID 19 (D): CB 42.547 42.547 45.237 -2.690 RESID 19 (D): H 9.312 9.312 8.676 0.636 RESID 20 (N): N 112.496 112.496 115.116 -2.620 RESID 20 (N): HA 4.477 4.477 4.452 0.025 RESID 20 (N): CA 51.016 51.016 53.828 -2.812 RESID 20 (N): CB 34.619 34.619 37.673 -3.054 RESID 20 (N): H 8.438 8.438 8.708 -0.270 RESID 21 (L): N 114.844 114.844 118.766 -3.922 RESID 21 (L): HA 4.363 4.363 4.163 0.200 RESID 21 (L): CA 51.007 51.007 55.879 -4.872 RESID 21 (L): CB 41.016 41.016 40.997 0.019 RESID 21 (L): H 7.477 7.477 7.944 -0.467 RESID 22 (T): N 111.571 111.571 117.710 -6.139 RESID 22 (T): HA 4.361 4.361 4.421 -0.060 RESID 22 (T): CA 58.212 58.212 62.359 -4.147 RESID 22 (T): CB 68.233 68.233 69.972 -1.739 RESID 22 (T): H 8.341 8.341 7.825 0.516 RESID 23 (Y): N 122.008 122.008 119.274 2.734 RESID 23 (Y): HA 4.310 4.310 4.290 0.020 RESID 23 (Y): CA 56.576 56.576 59.333 -2.757 RESID 23 (Y): CB 34.185 34.185 37.538 -3.353 RESID 23 (Y): H 8.587 8.587 8.960 -0.373 RESID 24 (R): N 114.767 114.767 116.615 -1.848 RESID 24 (R): HA 4.263 4.263 4.492 -0.229 RESID 24 (R): CA 53.096 53.096 55.409 -2.313 RESID 24 (R): CB 27.404 27.404 30.718 -3.314 RESID 24 (R): H 7.262 7.262 7.643 -0.381 RESID 25 (T): N 119.267 119.267 117.979 1.288 RESID 25 (T): HA 4.015 4.015 4.731 -0.716 RESID 25 (T): CA 62.247 62.247 60.982 1.265 RESID 25 (T): CB 65.785 65.785 71.204 -5.419 RESID 25 (T): H 7.348 7.348 7.772 -0.424 RESID 26 (S): N 124.341 124.341 114.379 9.962 RESID 26 (S): HA 4.861 4.861 4.948 -0.087 RESID 26 (S): CA 52.864 52.864 55.101 -2.237 RESID 26 (S): CB 61.783 61.783 64.883 -3.100 RESID 26 (S): H 8.319 8.319 8.264 0.055 RESID 27 (P): HA 4.010 4.010 4.317 -0.307 RESID 27 (P): CA 63.083 63.083 65.222 -2.139 RESID 28 (D): N 115.615 115.615 117.882 -2.267 RESID 28 (D): HA 4.376 4.376 4.433 -0.057 RESID 28 (D): CA 54.681 54.681 57.613 -2.932 RESID 28 (D): CB 38.252 38.252 40.809 -2.557 RESID 28 (D): H 8.020 8.020 8.498 -0.478 RESID 29 (T): N 118.079 118.079 117.511 0.568 RESID 29 (T): HA 3.902 3.902 4.108 -0.206 RESID 29 (T): CA 63.729 63.729 66.486 -2.757 RESID 29 (T): CB 65.634 65.634 68.998 -3.364 RESID 29 (T): H 7.766 7.766 7.456 0.310 RESID 30 (L): N 118.985 118.985 120.668 -1.683 RESID 30 (L): HA 4.053 4.053 4.216 -0.163 RESID 30 (L): CA 54.978 54.978 57.736 -2.758 RESID 30 (L): CB 39.831 39.831 40.871 -1.040 RESID 30 (L): H 7.495 7.495 8.288 -0.793 RESID 31 (R): N 119.245 119.245 119.930 -0.685 RESID 31 (R): HA 3.644 3.644 4.150 -0.506 RESID 31 (R): CA 58.356 58.356 58.430 -0.074 RESID 31 (R): H 8.583 8.583 7.647 0.936 RESID 32 (R): N 115.695 115.695 119.152 -3.457 RESID 32 (R): HA 4.072 4.072 4.136 -0.064 RESID 32 (R): CA 56.674 56.674 59.034 -2.360 RESID 32 (R): CB 27.558 27.558 29.683 -2.125 RESID 32 (R): H 7.707 7.707 7.695 0.012 RESID 33 (V): N 115.500 115.500 119.162 -3.662 RESID 33 (V): HA 3.892 3.892 3.865 0.027 RESID 33 (V): CA 62.656 62.656 65.845 -3.189 RESID 33 (V): CB 29.556 29.556 31.855 -2.300 RESID 33 (V): H 7.739 7.739 8.414 -0.675 RESID 34 (F): N 116.290 116.290 116.192 0.098 RESID 34 (F): HA 4.498 4.498 4.957 -0.459 RESID 34 (F): CA 60.028 60.028 59.216 0.812 RESID 34 (F): CB 36.192 36.192 40.677 -4.485 RESID 34 (F): H 8.253 8.253 7.713 0.540 RESID 35 (E): N 119.333 119.333 121.670 -2.337 RESID 35 (E): HA 5.035 5.035 4.063 0.972 RESID 35 (E): CA 54.982 54.982 59.394 -4.412 RESID 35 (E): CB 26.174 26.174 29.462 -3.288 RESID 35 (E): H 8.583 8.583 8.659 -0.076 RESID 36 (K): N 118.341 118.341 118.308 0.033 RESID 36 (K): HA 3.892 3.892 4.139 -0.247 RESID 36 (K): CA 55.459 55.459 58.349 -2.890 RESID 36 (K): CB 29.224 29.224 31.746 -2.522 RESID 36 (K): H 6.871 6.871 7.937 -1.066 RESID 37 (Y): N 115.014 115.014 118.857 -3.843 RESID 37 (Y): HA 4.307 4.307 4.356 -0.049 RESID 37 (Y): CA 56.234 56.234 60.034 -3.800 RESID 37 (Y): CB 36.635 36.635 38.958 -2.323 RESID 37 (Y): H 7.611 7.611 7.689 -0.078 RESID 38 (G): N 104.741 104.741 105.830 -1.089 RESID 38 (G): CA 41.629 41.629 45.366 -3.737 RESID 38 (G): H 7.356 7.356 7.968 -0.612 RESID 39 (R): N 115.783 115.783 119.309 -3.526 RESID 39 (R): HA 4.368 4.368 4.603 -0.235 RESID 39 (R): CA 54.703 54.703 55.180 -0.477 RESID 39 (R): CB 27.852 27.852 32.859 -5.007 RESID 39 (R): H 7.990 7.990 8.069 -0.079 RESID 40 (V): N 130.246 130.246 117.582 12.664 RESID 40 (V): HA 3.699 3.699 3.570 0.129 RESID 40 (V): CA 59.483 59.483 61.230 -1.747 RESID 40 (V): CB 30.299 30.299 35.099 -4.800 RESID 40 (V): H 8.846 8.846 8.392 0.454 RESID 41 (G): N 114.952 114.952 111.157 3.795 RESID 41 (G): CA 42.905 42.905 45.523 -2.618 RESID 41 (G): H 8.943 8.943 8.618 0.325 RESID 42 (D): N 115.344 115.344 115.599 -0.255 RESID 42 (D): HA 4.712 4.712 4.753 -0.041 RESID 42 (D): CA 52.514 52.514 53.657 -1.143 RESID 42 (D): H 7.224 7.224 7.524 -0.300 RESID 43 (V): N 122.703 122.703 113.961 8.742 RESID 43 (V): HA 4.723 4.723 4.329 0.394 RESID 43 (V): CA 59.347 59.347 60.284 -0.937 RESID 43 (V): CB 32.582 32.582 34.575 -1.993 RESID 43 (V): H 7.551 7.551 7.961 -0.410 RESID 44 (Y): N 125.956 125.956 123.294 2.662 RESID 44 (Y): HA 4.971 4.971 4.624 0.347 RESID 44 (Y): CA 53.306 53.306 57.731 -4.425 RESID 44 (Y): H 9.023 9.023 7.634 1.389 RESID 45 (I): N 129.856 129.856 124.885 4.971 RESID 45 (I): HA 4.256 4.256 4.413 -0.157 RESID 45 (I): CA 55.398 55.398 57.937 -2.539 RESID 45 (I): CB 36.314 36.314 40.531 -4.217 RESID 45 (I): H 8.231 8.231 7.946 0.285 RESID 46 (P): HA 3.904 3.904 4.543 -0.639 RESID 46 (P): CA 59.641 59.641 63.674 -4.033 RESID 47 (R): H 8.593 8.593 8.594 -0.001 RESID 48 (D): N 125.712 125.712 118.865 6.847 RESID 48 (D): HA 4.382 4.382 4.725 -0.343 RESID 48 (D): CA 52.459 52.459 53.310 -0.851 RESID 48 (D): CB 41.308 41.308 41.839 -0.531 RESID 48 (D): H 8.948 8.948 8.337 0.611 RESID 49 (R): N 125.207 125.207 118.891 6.316 RESID 49 (R): HA 3.696 3.696 3.755 -0.059 RESID 49 (R): CA 55.614 55.614 58.581 -2.967 RESID 49 (R): H 8.688 8.688 8.209 0.479 RESID 50 (Y): N 117.911 117.911 112.292 5.619 RESID 50 (Y): HA 4.594 4.594 4.861 -0.267 RESID 50 (Y): CA 56.766 56.766 57.420 -0.654 RESID 50 (Y): CB 36.187 36.187 39.677 -3.490 RESID 50 (Y): H 8.449 8.449 7.582 0.867 RESID 51 (T): N 110.450 110.450 110.290 0.160 RESID 51 (T): HA 4.230 4.230 4.240 -0.010 RESID 51 (T): CA 59.620 59.620 61.109 -1.489 RESID 51 (T): CB 67.745 67.745 69.496 -1.751 RESID 51 (T): H 9.141 9.141 7.661 1.480 RESID 52 (K): N 113.570 113.570 116.664 -3.094 RESID 52 (K): HA 3.955 3.955 3.879 0.076 RESID 52 (K): CA 54.428 54.428 57.632 -3.204 RESID 52 (K): H 7.821 7.821 8.219 -0.398 RESID 53 (E): N 118.364 118.364 117.176 1.188 RESID 53 (E): HA 4.380 4.380 4.178 0.202 RESID 53 (E): CA 52.641 52.641 57.203 -4.561 RESID 53 (E): CB 28.841 28.841 29.617 -0.776 RESID 53 (E): H 7.714 7.714 7.902 -0.188 RESID 54 (S): N 115.692 115.692 114.627 1.065 RESID 54 (S): CB 61.369 61.369 64.491 -3.122 RESID 54 (S): H 8.705 8.705 7.529 1.176 RESID 55 (R): N 122.170 122.170 120.648 1.522 RESID 55 (R): HA 4.317 4.317 4.394 -0.077 RESID 55 (R): CA 53.794 53.794 56.275 -2.481 RESID 55 (R): H 7.934 7.934 8.619 -0.685 RESID 56 (G): N 106.948 106.948 109.533 -2.585 RESID 56 (G): CA 43.275 43.275 46.563 -3.288 RESID 56 (G): H 8.557 8.557 7.989 0.568 RESID 57 (F): N 113.487 113.487 111.972 1.515 RESID 57 (F): HA 5.592 5.592 4.742 0.850 RESID 57 (F): CA 51.911 51.911 54.489 -2.578 RESID 57 (F): CB 39.778 39.778 40.452 -0.674 RESID 57 (F): H 6.936 6.936 7.325 -0.389 RESID 58 (A): N 117.841 117.841 122.080 -4.239 RESID 58 (A): HA 4.748 4.748 4.526 0.222 RESID 58 (A): CA 46.535 46.535 51.113 -4.578 RESID 58 (A): CB 23.598 23.598 20.539 3.059 RESID 58 (A): H 8.848 8.848 8.201 0.647 RESID 59 (F): N 115.981 115.981 126.842 -10.861 RESID 59 (F): HA 5.673 5.673 4.728 0.945 RESID 59 (F): CA 53.862 53.862 58.381 -4.519 RESID 59 (F): CB 37.898 37.898 39.295 -1.397 RESID 59 (F): H 8.824 8.824 8.019 0.805 RESID 60 (V): N 123.120 123.120 127.478 -4.358 RESID 60 (V): HA 4.304 4.304 4.018 0.286 RESID 60 (V): CA 58.931 58.931 61.427 -2.496 RESID 60 (V): CB 31.429 31.429 33.508 -2.079 RESID 60 (V): H 8.581 8.581 7.763 0.818 RESID 61 (R): N 123.954 123.954 124.227 -0.273 RESID 61 (R): HA 5.552 5.552 5.207 0.345 RESID 61 (R): CA 50.515 50.515 53.730 -3.215 RESID 61 (R): H 8.727 8.727 8.808 -0.081 RESID 62 (F): N 121.921 121.921 124.353 -2.432 RESID 62 (F): HA 4.903 4.903 4.484 0.419 RESID 62 (F): CA 54.566 54.566 57.229 -2.663 RESID 62 (F): CB 39.886 39.886 42.069 -2.183 RESID 62 (F): H 9.127 9.127 8.221 0.906 RESID 63 (H): N 120.064 120.064 113.249 6.815 RESID 63 (H): HA 4.338 4.338 5.226 -0.888 RESID 63 (H): CA 57.261 57.261 55.016 2.245 RESID 63 (H): CB 27.288 27.288 32.183 -4.895 RESID 63 (H): H 7.982 7.982 8.938 -0.956 RESID 64 (D): N 119.665 119.665 122.179 -2.514 RESID 64 (D): HA 5.059 5.059 4.896 0.163 RESID 64 (D): CA 50.195 50.195 54.642 -4.447 RESID 64 (D): CB 41.098 41.098 41.746 -0.648 RESID 64 (D): H 9.096 9.096 8.524 0.572 RESID 65 (K): N 127.804 127.804 127.839 -0.035 RESID 65 (K): HA 3.845 3.845 3.930 -0.085 RESID 65 (K): CA 57.396 57.396 59.320 -1.924 RESID 65 (K): CB 30.246 30.246 32.417 -2.171 RESID 65 (K): H 8.784 8.784 8.858 -0.074 RESID 66 (R): N 118.451 118.451 116.216 2.235 RESID 66 (R): HA 4.070 4.070 4.119 -0.049 RESID 66 (R): CA 56.139 56.139 58.918 -2.779 RESID 66 (R): CB 26.766 26.766 28.893 -2.127 RESID 66 (R): H 8.600 8.600 8.756 -0.156 RESID 67 (D): N 119.627 119.627 119.321 0.306 RESID 67 (D): HA 4.194 4.194 4.721 -0.527 RESID 67 (D): CA 54.233 54.233 56.579 -2.346 RESID 67 (D): CB 37.996 37.996 40.872 -2.876 RESID 67 (D): H 7.089 7.089 7.553 -0.464 RESID 68 (A): N 119.421 119.421 124.155 -4.734 RESID 68 (A): HA 2.964 2.964 3.431 -0.467 RESID 68 (A): CA 51.703 51.703 55.031 -3.328 RESID 68 (A): CB 15.668 15.668 18.727 -3.059 RESID 68 (A): H 6.832 6.832 8.018 -1.186 RESID 69 (E): N 117.506 117.506 117.700 -0.194 RESID 69 (E): HA 3.658 3.658 3.906 -0.248 RESID 69 (E): CA 57.162 57.162 58.966 -1.804 RESID 69 (E): CB 26.425 26.425 29.331 -2.906 RESID 69 (E): H 8.011 8.011 8.494 -0.483 RESID 70 (D): N 120.487 120.487 120.377 0.110 RESID 70 (D): HA 4.266 4.266 4.439 -0.173 RESID 70 (D): CA 54.488 54.488 56.770 -2.283 RESID 70 (D): CB 37.462 37.462 41.058 -3.596 RESID 70 (D): H 8.020 8.020 7.629 0.391 RESID 71 (A): N 122.179 122.179 120.723 1.456 RESID 71 (A): HA 2.775 2.775 3.360 -0.585 RESID 71 (A): CA 51.745 51.745 54.601 -2.856 RESID 71 (A): CB 17.208 17.208 18.538 -1.329 RESID 71 (A): H 8.118 8.118 7.303 0.815 RESID 72 (M): N 118.380 118.380 115.357 3.023 RESID 72 (M): HA 3.655 3.655 4.203 -0.548 RESID 72 (M): CA 57.188 57.188 58.533 -1.345 RESID 72 (M): CB 30.409 30.409 32.774 -2.365 RESID 72 (M): H 8.279 8.279 7.581 0.698 RESID 73 (D): N 117.030 117.030 120.140 -3.110 RESID 73 (D): HA 4.327 4.327 4.537 -0.210 RESID 73 (D): CA 54.059 54.059 55.682 -1.623 RESID 73 (D): CB 38.093 38.093 40.905 -2.812 RESID 73 (D): H 7.749 7.749 7.760 -0.011 RESID 74 (A): N 117.995 117.995 118.991 -0.996 RESID 74 (A): HA 4.124 4.124 4.594 -0.470 RESID 74 (A): CA 51.334 51.334 52.607 -1.273 RESID 74 (A): CB 17.659 17.659 20.086 -2.427 RESID 74 (A): H 7.347 7.347 7.471 -0.124 RESID 75 (M): N 112.202 112.202 117.147 -4.945 RESID 75 (M): HA 4.742 4.742 4.558 0.184 RESID 75 (M): CA 50.546 50.546 55.836 -5.290 RESID 75 (M): H 8.057 8.057 7.779 0.278 RESID 76 (D): N 120.043 120.043 120.760 -0.717 RESID 76 (D): HA 4.386 4.386 4.460 -0.074 RESID 76 (D): CA 54.945 54.945 56.391 -1.446 RESID 76 (D): CB 38.604 38.604 41.162 -2.558 RESID 76 (D): H 7.825 7.825 7.644 0.181 RESID 77 (G): N 117.743 117.743 112.782 4.961 RESID 77 (G): CA 43.016 43.016 45.541 -2.525 RESID 77 (G): H 8.636 8.636 8.284 0.352 RESID 78 (A): N 123.755 123.755 123.412 0.343 RESID 78 (A): HA 4.319 4.319 4.475 -0.156 RESID 78 (A): CA 49.036 49.036 51.750 -2.714 RESID 78 (A): CB 17.448 17.448 18.689 -1.241 RESID 78 (A): H 7.909 7.909 7.571 0.338 RESID 79 (V): N 118.703 118.703 118.044 0.659 RESID 79 (V): HA 4.613 4.613 3.958 0.655 RESID 79 (V): CB 29.572 29.572 32.435 -2.863 RESID 79 (V): H 8.083 8.083 7.222 0.861 RESID 80 (L): N 129.473 129.473 118.388 11.085 RESID 80 (L): HA 4.543 4.543 4.807 -0.264 RESID 80 (L): CA 51.942 51.942 55.520 -3.578 RESID 80 (L): CB 42.585 42.585 43.101 -0.516 RESID 80 (L): H 8.895 8.895 8.014 0.881 RESID 81 (D): N 129.660 129.660 119.010 10.650 RESID 81 (D): HA 4.229 4.229 4.766 -0.537 RESID 81 (D): CA 52.252 52.252 53.775 -1.523 RESID 81 (D): CB 37.272 37.272 41.760 -4.488 RESID 81 (D): H 9.428 9.428 8.361 1.067 RESID 82 (G): N 100.557 100.557 107.804 -7.247 RESID 82 (G): CA 42.881 42.881 44.910 -2.029 RESID 82 (G): H 7.978 7.978 8.015 -0.037 RESID 83 (R): N 120.104 120.104 120.146 -0.042 RESID 83 (R): HA 4.550 4.550 4.519 0.031 RESID 83 (R): CA 51.106 51.106 55.788 -4.682 RESID 83 (R): CB 30.645 30.645 31.466 -0.821 RESID 83 (R): H 7.493 7.493 7.558 -0.065 RESID 84 (E): N 121.206 121.206 121.357 -0.151 RESID 84 (E): HA 4.303 4.303 4.602 -0.299 RESID 84 (E): CA 53.429 53.429 56.492 -3.063 RESID 84 (E): CB 27.126 27.126 31.829 -4.703 RESID 84 (E): H 8.352 8.352 8.645 -0.293 RESID 85 (L): N 127.970 127.970 119.157 8.813 RESID 85 (L): HA 4.562 4.562 4.969 -0.407 RESID 85 (L): CA 52.523 52.523 53.142 -0.619 RESID 85 (L): CB 40.811 40.811 45.305 -4.494 RESID 85 (L): H 9.349 9.349 7.755 1.594 RESID 86 (R): N 121.001 121.001 120.391 0.610 RESID 86 (R): HA 5.174 5.174 5.065 0.109 RESID 86 (R): CA 51.595 51.595 54.603 -3.008 RESID 86 (R): CB 29.692 29.692 32.252 -2.559 RESID 86 (R): H 7.512 7.512 8.184 -0.672 RESID 87 (V): N 125.999 125.999 123.074 2.925 RESID 87 (V): HA 4.938 4.938 5.030 -0.092 RESID 87 (V): CA 58.766 58.766 60.799 -2.033 RESID 87 (V): H 9.437 9.437 8.804 0.633 RESID 88 (Q): N 121.684 121.684 121.997 -0.313 RESID 88 (Q): HA 4.969 4.969 4.638 0.331 RESID 88 (Q): CA 50.899 50.899 53.946 -3.047 RESID 88 (Q): CB 31.157 31.157 33.930 -2.773 RESID 88 (Q): H 8.301 8.301 8.617 -0.316 RESID 89 (M): N 121.937 121.937 120.025 1.912 RESID 89 (M): HA 4.529 4.529 4.684 -0.155 RESID 89 (M): CA 53.328 53.328 54.807 -1.479 RESID 89 (M): CB 28.750 28.750 33.291 -4.541 RESID 89 (M): H 8.714 8.714 8.903 -0.189 RESID 90 (A): N 126.984 126.984 125.746 1.238 RESID 90 (A): HA 4.417 4.417 4.361 0.056 RESID 90 (A): CA 49.803 49.803 53.294 -3.491 RESID 90 (A): CB 15.252 15.252 19.698 -4.446 RESID 90 (A): H 8.437 8.437 7.978 0.459 RESID 91 (R): H 9.886 9.886 8.682 1.204 RESID 93 (G): CA 41.736 41.736 43.906 -2.170 RESID 94 (R): N 120.921 120.921 121.138 -0.217 RESID 94 (R): H 8.245 8.245 8.147 0.098 RESID 95 (P): HA 4.593 4.593 4.666 -0.073 RESID 95 (P): CA 58.989 58.989 61.585 -2.596 RESID 96 (P): HA 4.317 4.317 4.440 -0.123 RESID 96 (P): CA 60.395 60.395 64.180 -3.785 RESID 96 (P): CB 29.261 29.261 32.328 -3.067 RESID 97 (D): N 119.855 119.855 116.548 3.307 RESID 97 (D): HA 4.492 4.492 4.767 -0.275 RESID 97 (D): CA 51.415 51.415 54.661 -3.246 RESID 97 (D): CB 38.553 38.553 41.561 -3.008 RESID 97 (D): H 8.196 8.196 7.881 0.315 RESID 98 (S): N 116.150 116.150 118.221 -2.071 RESID 98 (S): HA 4.286 4.286 4.677 -0.391 RESID 98 (S): CA 55.729 55.729 58.261 -2.532 RESID 98 (S): CB 61.088 61.088 64.813 -3.725 RESID 98 (S): H 8.070 8.070 8.622 -0.552 RESID 99 (H): N 119.771 119.771 119.280 0.491 RESID 99 (H): CB 27.067 27.067 31.851 -4.784 RESID 99 (H): H 8.322 8.322 7.978 0.344 N HA C CA CB H RESID 3 (Y): 3.233 0.439 ----- ----- -0.420 -0.205 RESID 4 (G): 1.885 ----- ----- ----- ----- 0.127 RESID 5 (R): 4.355 -0.002 ----- -3.829 ----- 0.257 RESID 6 (P): ----- -0.376 ----- -3.861 ----- ----- RESID 7 (P): ----- -0.336 ----- -3.865 ----- ----- RESID 8 (P): ----- -0.449 ----- -2.483 -4.677 ----- RESID 9 (D): 2.297 -0.382 ----- -2.164 -3.529 -0.094 RESID 10 (V): 3.774 0.242 ----- -5.184 -2.638 -0.149 RESID 11 (E): 4.239 -0.380 ----- -0.400 -3.399 0.239 RESID 12 (G): 1.134 ----- ----- -2.819 ----- 0.130 RESID 13 (M): 0.224 -0.362 ----- ----- -3.556 0.034 RESID 14 (T): 2.438 0.214 ----- -3.629 -1.952 0.773 RESID 15 (S): 5.647 -0.006 ----- ----- -1.993 0.186 RESID 16 (L): -0.655 0.860 ----- -5.490 -2.342 1.874 RESID 17 (K): 2.114 -0.384 ----- -1.356 -3.776 0.294 RESID 18 (V): 12.451 -0.292 ----- -1.446 -4.344 1.376 RESID 19 (D): 1.397 0.077 ----- -2.530 -2.690 0.636 RESID 20 (N): -2.620 0.025 ----- -2.812 -3.054 -0.270 RESID 21 (L): -3.922 0.200 ----- -4.872 0.019 -0.467 RESID 22 (T): -6.139 -0.060 ----- -4.147 -1.739 0.516 RESID 23 (Y): 2.734 0.020 ----- -2.757 -3.353 -0.373 RESID 24 (R): -1.848 -0.229 ----- -2.313 -3.314 -0.381 RESID 25 (T): 1.288 -0.716 ----- 1.265 -5.419 -0.424 RESID 26 (S): 9.962 -0.087 ----- -2.237 -3.100 0.055 RESID 27 (P): ----- -0.307 ----- -2.139 ----- ----- RESID 28 (D): -2.267 -0.057 ----- -2.932 -2.557 -0.478 RESID 29 (T): 0.568 -0.206 ----- -2.757 -3.364 0.310 RESID 30 (L): -1.683 -0.163 ----- -2.758 -1.040 -0.793 RESID 31 (R): -0.685 -0.506 ----- -0.074 ----- 0.936 RESID 32 (R): -3.457 -0.064 ----- -2.360 -2.125 0.012 RESID 33 (V): -3.662 0.027 ----- -3.189 -2.300 -0.675 RESID 34 (F): 0.098 -0.459 ----- 0.812 -4.485 0.540 RESID 35 (E): -2.337 0.972 ----- -4.412 -3.288 -0.076 RESID 36 (K): 0.033 -0.247 ----- -2.890 -2.522 -1.066 RESID 37 (Y): -3.843 -0.049 ----- -3.800 -2.323 -0.078 RESID 38 (G): -1.089 ----- ----- -3.737 ----- -0.612 RESID 39 (R): -3.526 -0.235 ----- -0.477 -5.007 -0.079 RESID 40 (V): 12.664 0.129 ----- -1.747 -4.800 0.454 RESID 41 (G): 3.795 ----- ----- -2.618 ----- 0.325 RESID 42 (D): -0.255 -0.041 ----- -1.143 ----- -0.300 RESID 43 (V): 8.742 0.394 ----- -0.937 -1.993 -0.410 RESID 44 (Y): 2.662 0.347 ----- -4.425 ----- 1.389 RESID 45 (I): 4.971 -0.157 ----- -2.539 -4.217 0.285 RESID 46 (P): ----- -0.639 ----- -4.033 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- -0.001 RESID 48 (D): 6.847 -0.343 ----- -0.851 -0.531 0.611 RESID 49 (R): 6.316 -0.059 ----- -2.967 ----- 0.479 RESID 50 (Y): 5.619 -0.267 ----- -0.654 -3.490 0.867 RESID 51 (T): 0.160 -0.010 ----- -1.489 -1.751 1.480 RESID 52 (K): -3.094 0.076 ----- -3.204 ----- -0.398 RESID 53 (E): 1.188 0.202 ----- -4.561 -0.776 -0.188 RESID 54 (S): 1.065 ----- ----- ----- -3.122 1.176 RESID 55 (R): 1.522 -0.077 ----- -2.481 ----- -0.685 RESID 56 (G): -2.585 ----- ----- -3.288 ----- 0.568 RESID 57 (F): 1.515 0.850 ----- -2.578 -0.674 -0.389 RESID 58 (A): -4.239 0.222 ----- -4.578 3.059 0.647 RESID 59 (F): -10.861 0.945 ----- -4.519 -1.397 0.805 RESID 60 (V): -4.358 0.286 ----- -2.496 -2.079 0.818 RESID 61 (R): -0.273 0.345 ----- -3.215 ----- -0.081 RESID 62 (F): -2.432 0.419 ----- -2.663 -2.183 0.906 RESID 63 (H): 6.815 -0.888 ----- 2.245 -4.895 -0.956 RESID 64 (D): -2.514 0.163 ----- -4.447 -0.648 0.572 RESID 65 (K): -0.035 -0.085 ----- -1.924 -2.171 -0.074 RESID 66 (R): 2.235 -0.049 ----- -2.779 -2.127 -0.156 RESID 67 (D): 0.306 -0.527 ----- -2.346 -2.876 -0.464 RESID 68 (A): -4.734 -0.467 ----- -3.328 -3.059 -1.186 RESID 69 (E): -0.194 -0.248 ----- -1.804 -2.906 -0.483 RESID 70 (D): 0.110 -0.173 ----- -2.283 -3.596 0.391 RESID 71 (A): 1.456 -0.585 ----- -2.856 -1.329 0.815 RESID 72 (M): 3.023 -0.548 ----- -1.345 -2.365 0.698 RESID 73 (D): -3.110 -0.210 ----- -1.623 -2.812 -0.011 RESID 74 (A): -0.996 -0.470 ----- -1.273 -2.427 -0.124 RESID 75 (M): -4.945 0.184 ----- -5.290 ----- 0.278 RESID 76 (D): -0.717 -0.074 ----- -1.446 -2.558 0.181 RESID 77 (G): 4.961 ----- ----- -2.525 ----- 0.352 RESID 78 (A): 0.343 -0.156 ----- -2.714 -1.241 0.338 RESID 79 (V): 0.659 0.655 ----- ----- -2.863 0.861 RESID 80 (L): 11.085 -0.264 ----- -3.578 -0.516 0.881 RESID 81 (D): 10.650 -0.537 ----- -1.523 -4.488 1.067 RESID 82 (G): -7.247 ----- ----- -2.029 ----- -0.037 RESID 83 (R): -0.042 0.031 ----- -4.682 -0.821 -0.065 RESID 84 (E): -0.151 -0.299 ----- -3.063 -4.703 -0.293 RESID 85 (L): 8.813 -0.407 ----- -0.619 -4.494 1.594 RESID 86 (R): 0.610 0.109 ----- -3.008 -2.559 -0.672 RESID 87 (V): 2.925 -0.092 ----- -2.033 ----- 0.633 RESID 88 (Q): -0.313 0.331 ----- -3.047 -2.773 -0.316 RESID 89 (M): 1.912 -0.155 ----- -1.479 -4.541 -0.189 RESID 90 (A): 1.238 0.056 ----- -3.491 -4.446 0.459 RESID 91 (R): ----- ----- ----- ----- ----- 1.204 RESID 93 (G): ----- ----- ----- -2.170 ----- ----- RESID 94 (R): -0.217 ----- ----- ----- ----- 0.098 RESID 95 (P): ----- -0.073 ----- -2.596 ----- ----- RESID 96 (P): ----- -0.123 ----- -3.785 -3.067 ----- RESID 97 (D): 3.307 -0.275 ----- -3.246 -3.008 0.315 RESID 98 (S): -2.071 -0.391 ----- -2.532 -3.725 -0.552 RESID 99 (H): 0.491 ----- ----- ----- -4.784 0.344 DATA CS_STAT_INFO N RMS: 4.350 ppm Count: 87 Average Difference: -0.968 +/- 4.265 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 100 Average Difference: 0.054 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.945 ppm Count: 87 Average Difference: 2.592 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 3.097 ppm Count: 71 Average Difference: 2.734 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 89 Average Difference: -0.173 +/- 0.621 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 120.794 -4.429 RESID 2 (S): HA 4.398 4.398 4.267 0.131 RESID 2 (S): CA 55.706 55.706 58.631 -2.925 RESID 2 (S): CB 61.260 61.260 63.437 -2.177 RESID 2 (S): H 8.112 8.112 8.409 -0.297 RESID 3 (Y): N 121.885 121.885 118.183 3.702 RESID 3 (Y): HA 4.634 4.634 4.223 0.411 RESID 3 (Y): CB 36.183 36.183 35.616 0.567 RESID 3 (Y): H 8.155 8.155 8.871 -0.716 RESID 4 (G): N 109.771 109.771 107.938 1.833 RESID 4 (G): H 8.332 8.332 8.050 0.282 RESID 5 (R): N 121.087 121.087 116.843 4.244 RESID 5 (R): HA 4.541 4.541 4.173 0.368 RESID 5 (R): CA 51.195 51.195 56.089 -4.894 RESID 5 (R): H 8.224 8.224 8.246 -0.022 RESID 6 (P): HA 4.239 4.239 4.715 -0.476 RESID 6 (P): CA 58.394 58.394 62.048 -3.654 RESID 7 (P): HA 4.384 4.384 4.771 -0.387 RESID 7 (P): CA 58.572 58.572 62.105 -3.533 RESID 8 (P): HA 4.273 4.273 4.651 -0.378 RESID 8 (P): CA 60.131 60.131 62.548 -2.417 RESID 8 (P): CB 29.097 29.097 33.180 -4.083 RESID 9 (D): N 119.118 119.118 117.765 1.353 RESID 9 (D): HA 4.512 4.512 4.748 -0.236 RESID 9 (D): CA 51.541 51.541 54.360 -2.819 RESID 9 (D): CB 37.499 37.499 40.869 -3.370 RESID 9 (D): H 8.425 8.425 8.693 -0.268 RESID 10 (V): N 118.278 118.278 118.681 -0.403 RESID 10 (V): HA 4.206 4.206 3.809 0.397 RESID 10 (V): CA 59.163 59.163 64.173 -5.010 RESID 10 (V): CB 28.998 28.998 31.338 -2.340 RESID 10 (V): H 7.882 7.882 7.886 -0.004 RESID 11 (E): N 123.222 123.222 119.690 3.532 RESID 11 (E): HA 4.048 4.048 4.214 -0.166 RESID 11 (E): CA 55.847 55.847 56.994 -1.147 RESID 11 (E): CB 26.447 26.447 28.809 -2.362 RESID 11 (E): H 8.328 8.328 8.706 -0.378 RESID 12 (G): N 108.993 108.993 108.474 0.519 RESID 12 (G): CA 42.699 42.699 45.219 -2.520 RESID 12 (G): H 8.361 8.361 7.949 0.412 RESID 13 (M): N 118.074 118.074 117.585 0.489 RESID 13 (M): HA 4.584 4.584 4.828 -0.244 RESID 13 (M): CB 31.447 31.447 34.738 -3.291 RESID 13 (M): H 7.493 7.493 7.598 -0.105 RESID 14 (T): N 118.968 118.968 119.535 -0.567 RESID 14 (T): HA 4.534 4.534 4.375 0.159 RESID 14 (T): CA 60.656 60.656 63.162 -2.506 RESID 14 (T): CB 67.544 67.544 68.071 -0.527 RESID 14 (T): H 8.993 8.993 8.703 0.290 RESID 15 (S): N 123.365 123.365 124.441 -1.076 RESID 15 (S): HA 5.017 5.017 4.667 0.350 RESID 15 (S): CB 61.787 61.787 62.778 -0.991 RESID 15 (S): H 9.097 9.097 8.497 0.600 RESID 16 (L): N 124.488 124.488 126.238 -1.750 RESID 16 (L): HA 5.008 5.008 4.687 0.321 RESID 16 (L): CA 50.359 50.359 53.403 -3.044 RESID 16 (L): CB 41.102 41.102 44.723 -3.621 RESID 16 (L): H 9.495 9.495 7.927 1.568 RESID 17 (K): N 123.276 123.276 125.506 -2.230 RESID 17 (K): HA 4.881 4.881 5.085 -0.204 RESID 17 (K): CA 52.425 52.425 53.698 -1.273 RESID 17 (K): CB 32.331 32.331 35.642 -3.311 RESID 17 (K): H 9.239 9.239 7.968 1.271 RESID 18 (V): N 130.086 130.086 114.343 15.743 RESID 18 (V): HA 4.774 4.774 4.959 -0.185 RESID 18 (V): CA 58.226 58.226 59.220 -0.994 RESID 18 (V): CB 30.922 30.922 34.749 -3.827 RESID 18 (V): H 9.136 9.136 7.562 1.574 RESID 19 (D): N 125.621 125.621 122.908 2.713 RESID 19 (D): HA 5.178 5.178 5.086 0.092 RESID 19 (D): CA 50.614 50.614 53.278 -2.664 RESID 19 (D): CB 42.547 42.547 44.992 -2.445 RESID 19 (D): H 9.312 9.312 8.871 0.441 RESID 20 (N): N 112.496 112.496 115.093 -2.597 RESID 20 (N): HA 4.477 4.477 4.466 0.011 RESID 20 (N): CA 51.016 51.016 53.811 -2.795 RESID 20 (N): CB 34.619 34.619 37.600 -2.981 RESID 20 (N): H 8.438 8.438 8.692 -0.254 RESID 21 (L): N 114.844 114.844 118.706 -3.862 RESID 21 (L): HA 4.363 4.363 4.158 0.205 RESID 21 (L): CA 51.007 51.007 55.974 -4.967 RESID 21 (L): CB 41.016 41.016 41.076 -0.060 RESID 21 (L): H 7.477 7.477 7.873 -0.396 RESID 22 (T): N 111.571 111.571 117.641 -6.070 RESID 22 (T): HA 4.361 4.361 4.441 -0.080 RESID 22 (T): CA 58.212 58.212 61.979 -3.767 RESID 22 (T): CB 68.233 68.233 70.148 -1.915 RESID 22 (T): H 8.341 8.341 7.829 0.512 RESID 23 (Y): N 122.008 122.008 119.067 2.941 RESID 23 (Y): HA 4.310 4.310 4.376 -0.066 RESID 23 (Y): CA 56.576 56.576 59.501 -2.925 RESID 23 (Y): CB 34.185 34.185 37.332 -3.147 RESID 23 (Y): H 8.587 8.587 8.876 -0.289 RESID 24 (R): N 114.767 114.767 115.408 -0.641 RESID 24 (R): HA 4.263 4.263 4.607 -0.344 RESID 24 (R): CA 53.096 53.096 55.652 -2.556 RESID 24 (R): CB 27.404 27.404 30.085 -2.681 RESID 24 (R): H 7.262 7.262 7.725 -0.463 RESID 25 (T): N 119.267 119.267 116.926 2.341 RESID 25 (T): HA 4.015 4.015 4.646 -0.631 RESID 25 (T): CA 62.247 62.247 61.221 1.026 RESID 25 (T): CB 65.785 65.785 70.718 -4.933 RESID 25 (T): H 7.348 7.348 7.648 -0.300 RESID 26 (S): N 124.341 124.341 115.349 8.992 RESID 26 (S): HA 4.861 4.861 5.025 -0.164 RESID 26 (S): CA 52.864 52.864 55.481 -2.617 RESID 26 (S): CB 61.783 61.783 64.748 -2.965 RESID 26 (S): H 8.319 8.319 8.099 0.220 RESID 27 (P): HA 4.010 4.010 4.383 -0.373 RESID 27 (P): CA 63.083 63.083 65.223 -2.140 RESID 28 (D): N 115.615 115.615 117.070 -1.455 RESID 28 (D): HA 4.376 4.376 4.496 -0.120 RESID 28 (D): CA 54.681 54.681 57.307 -2.626 RESID 28 (D): CB 38.252 38.252 40.855 -2.603 RESID 28 (D): H 8.020 8.020 8.564 -0.544 RESID 29 (T): N 118.079 118.079 116.951 1.128 RESID 29 (T): HA 3.902 3.902 4.223 -0.321 RESID 29 (T): CA 63.729 63.729 66.543 -2.814 RESID 29 (T): CB 65.634 65.634 69.004 -3.370 RESID 29 (T): H 7.766 7.766 7.358 0.408 RESID 30 (L): N 118.985 118.985 121.223 -2.238 RESID 30 (L): HA 4.053 4.053 4.260 -0.207 RESID 30 (L): CA 54.978 54.978 57.752 -2.774 RESID 30 (L): CB 39.831 39.831 40.820 -0.989 RESID 30 (L): H 7.495 7.495 8.553 -1.058 RESID 31 (R): N 119.245 119.245 119.836 -0.591 RESID 31 (R): HA 3.644 3.644 4.187 -0.543 RESID 31 (R): CA 58.356 58.356 58.682 -0.327 RESID 31 (R): H 8.583 8.583 7.780 0.803 RESID 32 (R): N 115.695 115.695 119.337 -3.642 RESID 32 (R): HA 4.072 4.072 4.172 -0.100 RESID 32 (R): CA 56.674 56.674 59.069 -2.395 RESID 32 (R): CB 27.558 27.558 29.525 -1.967 RESID 32 (R): H 7.707 7.707 7.771 -0.064 RESID 33 (V): N 115.500 115.500 119.203 -3.703 RESID 33 (V): HA 3.892 3.892 3.860 0.032 RESID 33 (V): CA 62.656 62.656 66.191 -3.535 RESID 33 (V): CB 29.556 29.556 32.085 -2.529 RESID 33 (V): H 7.739 7.739 8.355 -0.616 RESID 34 (F): N 116.290 116.290 116.090 0.200 RESID 34 (F): HA 4.498 4.498 4.925 -0.427 RESID 34 (F): CA 60.028 60.028 59.547 0.481 RESID 34 (F): CB 36.192 36.192 40.675 -4.483 RESID 34 (F): H 8.253 8.253 7.687 0.566 RESID 35 (E): N 119.333 119.333 121.755 -2.422 RESID 35 (E): HA 5.035 5.035 4.046 0.989 RESID 35 (E): CA 54.982 54.982 59.389 -4.407 RESID 35 (E): CB 26.174 26.174 29.476 -3.302 RESID 35 (E): H 8.583 8.583 8.738 -0.154 RESID 36 (K): N 118.341 118.341 118.213 0.128 RESID 36 (K): HA 3.892 3.892 4.122 -0.230 RESID 36 (K): CA 55.459 55.459 58.322 -2.863 RESID 36 (K): CB 29.224 29.224 31.719 -2.495 RESID 36 (K): H 6.871 6.871 7.910 -1.039 RESID 37 (Y): N 115.014 115.014 118.430 -3.416 RESID 37 (Y): HA 4.307 4.307 4.364 -0.057 RESID 37 (Y): CA 56.234 56.234 59.987 -3.753 RESID 37 (Y): CB 36.635 36.635 39.151 -2.515 RESID 37 (Y): H 7.611 7.611 7.687 -0.076 RESID 38 (G): N 104.741 104.741 104.417 0.324 RESID 38 (G): CA 41.629 41.629 45.333 -3.704 RESID 38 (G): H 7.356 7.356 7.987 -0.631 RESID 39 (R): N 115.783 115.783 119.382 -3.599 RESID 39 (R): HA 4.368 4.368 4.582 -0.214 RESID 39 (R): CA 54.703 54.703 55.139 -0.436 RESID 39 (R): CB 27.852 27.852 32.996 -5.144 RESID 39 (R): H 7.990 7.990 7.641 0.349 RESID 40 (V): N 130.246 130.246 119.003 11.243 RESID 40 (V): HA 3.699 3.699 3.621 0.078 RESID 40 (V): CA 59.483 59.483 61.046 -1.563 RESID 40 (V): CB 30.299 30.299 34.726 -4.427 RESID 40 (V): H 8.846 8.846 8.349 0.497 RESID 41 (G): N 114.952 114.952 113.883 1.069 RESID 41 (G): CA 42.905 42.905 45.445 -2.540 RESID 41 (G): H 8.943 8.943 8.661 0.282 RESID 42 (D): N 115.344 115.344 117.897 -2.553 RESID 42 (D): HA 4.712 4.712 4.749 -0.037 RESID 42 (D): CA 52.514 52.514 53.755 -1.241 RESID 42 (D): H 7.224 7.224 7.507 -0.283 RESID 43 (V): N 122.703 122.703 120.379 2.324 RESID 43 (V): HA 4.723 4.723 4.317 0.406 RESID 43 (V): CA 59.347 59.347 61.437 -2.090 RESID 43 (V): CB 32.582 32.582 32.527 0.055 RESID 43 (V): H 7.551 7.551 8.451 -0.900 RESID 44 (Y): N 125.956 125.956 127.895 -1.939 RESID 44 (Y): HA 4.971 4.971 4.672 0.299 RESID 44 (Y): CA 53.306 53.306 58.798 -5.492 RESID 44 (Y): H 9.023 9.023 8.113 0.910 RESID 45 (I): N 129.856 129.856 125.617 4.239 RESID 45 (I): HA 4.256 4.256 4.543 -0.287 RESID 45 (I): CA 55.398 55.398 57.603 -2.205 RESID 45 (I): CB 36.314 36.314 41.450 -5.136 RESID 45 (I): H 8.231 8.231 8.077 0.154 RESID 46 (P): HA 3.904 3.904 4.405 -0.501 RESID 46 (P): CA 59.641 59.641 63.251 -3.610 RESID 47 (R): H 8.593 8.593 8.436 0.157 RESID 48 (D): N 125.712 125.712 119.206 6.506 RESID 48 (D): HA 4.382 4.382 4.154 0.228 RESID 48 (D): CA 52.459 52.459 55.613 -3.154 RESID 48 (D): CB 41.308 41.308 39.630 1.678 RESID 48 (D): H 8.948 8.948 8.633 0.315 RESID 49 (R): N 125.207 125.207 114.565 10.642 RESID 49 (R): HA 3.696 3.696 3.927 -0.231 RESID 49 (R): CA 55.614 55.614 57.983 -2.369 RESID 49 (R): H 8.688 8.688 8.667 0.021 RESID 50 (Y): N 117.911 117.911 110.138 7.773 RESID 50 (Y): HA 4.594 4.594 4.787 -0.193 RESID 50 (Y): CA 56.766 56.766 57.064 -0.298 RESID 50 (Y): CB 36.187 36.187 38.981 -2.794 RESID 50 (Y): H 8.449 8.449 7.036 1.413 RESID 51 (T): N 110.450 110.450 111.047 -0.597 RESID 51 (T): HA 4.230 4.230 4.408 -0.178 RESID 51 (T): CA 59.620 59.620 61.467 -1.847 RESID 51 (T): CB 67.745 67.745 71.444 -3.699 RESID 51 (T): H 9.141 9.141 7.201 1.940 RESID 52 (K): N 113.570 113.570 119.224 -5.654 RESID 52 (K): HA 3.955 3.955 3.786 0.169 RESID 52 (K): CA 54.428 54.428 57.711 -3.283 RESID 52 (K): H 7.821 7.821 8.106 -0.285 RESID 53 (E): N 118.364 118.364 119.818 -1.454 RESID 53 (E): HA 4.380 4.380 4.173 0.207 RESID 53 (E): CA 52.641 52.641 56.920 -4.279 RESID 53 (E): CB 28.841 28.841 30.432 -1.591 RESID 53 (E): H 7.714 7.714 7.722 -0.008 RESID 54 (S): N 115.692 115.692 112.393 3.299 RESID 54 (S): CB 61.369 61.369 63.926 -2.557 RESID 54 (S): H 8.705 8.705 8.166 0.539 RESID 55 (R): N 122.170 122.170 121.481 0.689 RESID 55 (R): HA 4.317 4.317 4.590 -0.273 RESID 55 (R): CA 53.794 53.794 55.303 -1.509 RESID 55 (R): H 7.934 7.934 8.670 -0.736 RESID 56 (G): N 106.948 106.948 108.506 -1.558 RESID 56 (G): CA 43.275 43.275 45.351 -2.076 RESID 56 (G): H 8.557 8.557 7.909 0.648 RESID 57 (F): N 113.487 113.487 112.996 0.491 RESID 57 (F): HA 5.592 5.592 4.999 0.593 RESID 57 (F): CA 51.911 51.911 55.425 -3.514 RESID 57 (F): CB 39.778 39.778 40.998 -1.220 RESID 57 (F): H 6.936 6.936 7.020 -0.084 RESID 58 (A): N 117.841 117.841 122.606 -4.765 RESID 58 (A): HA 4.748 4.748 4.665 0.083 RESID 58 (A): CA 46.535 46.535 51.461 -4.926 RESID 58 (A): CB 23.598 23.598 21.022 2.576 RESID 58 (A): H 8.848 8.848 8.351 0.497 RESID 59 (F): N 115.981 115.981 128.233 -12.252 RESID 59 (F): HA 5.673 5.673 4.969 0.704 RESID 59 (F): CA 53.862 53.862 57.544 -3.682 RESID 59 (F): CB 37.898 37.898 39.282 -1.384 RESID 59 (F): H 8.824 8.824 8.423 0.401 RESID 60 (V): N 123.120 123.120 127.283 -4.163 RESID 60 (V): HA 4.304 4.304 4.058 0.246 RESID 60 (V): CA 58.931 58.931 62.631 -3.700 RESID 60 (V): CB 31.429 31.429 32.792 -1.363 RESID 60 (V): H 8.581 8.581 7.856 0.725 RESID 61 (R): N 123.954 123.954 120.831 3.123 RESID 61 (R): HA 5.552 5.552 5.078 0.474 RESID 61 (R): CA 50.515 50.515 54.403 -3.888 RESID 61 (R): H 8.727 8.727 8.815 -0.088 RESID 62 (F): N 121.921 121.921 122.719 -0.798 RESID 62 (F): HA 4.903 4.903 4.626 0.277 RESID 62 (F): CA 54.566 54.566 56.468 -1.902 RESID 62 (F): CB 39.886 39.886 43.016 -3.130 RESID 62 (F): H 9.127 9.127 9.135 -0.008 RESID 63 (H): N 120.064 120.064 112.819 7.245 RESID 63 (H): HA 4.338 4.338 5.057 -0.719 RESID 63 (H): CA 57.261 57.261 55.709 1.552 RESID 63 (H): CB 27.288 27.288 32.106 -4.818 RESID 63 (H): H 7.982 7.982 9.069 -1.087 RESID 64 (D): N 119.665 119.665 122.581 -2.916 RESID 64 (D): HA 5.059 5.059 4.860 0.199 RESID 64 (D): CA 50.195 50.195 54.612 -4.417 RESID 64 (D): CB 41.098 41.098 41.811 -0.713 RESID 64 (D): H 9.096 9.096 8.302 0.794 RESID 65 (K): N 127.804 127.804 128.133 -0.329 RESID 65 (K): HA 3.845 3.845 3.876 -0.031 RESID 65 (K): CA 57.396 57.396 59.977 -2.582 RESID 65 (K): CB 30.246 30.246 32.432 -2.186 RESID 65 (K): H 8.784 8.784 8.861 -0.077 RESID 66 (R): N 118.451 118.451 115.520 2.931 RESID 66 (R): HA 4.070 4.070 4.105 -0.035 RESID 66 (R): CA 56.139 56.139 58.412 -2.273 RESID 66 (R): CB 26.766 26.766 29.239 -2.473 RESID 66 (R): H 8.600 8.600 8.720 -0.120 RESID 67 (D): N 119.627 119.627 116.705 2.922 RESID 67 (D): HA 4.194 4.194 4.836 -0.642 RESID 67 (D): CA 54.233 54.233 54.829 -0.596 RESID 67 (D): CB 37.996 37.996 41.059 -3.063 RESID 67 (D): H 7.089 7.089 7.954 -0.865 RESID 68 (A): N 119.421 119.421 124.411 -4.990 RESID 68 (A): HA 2.964 2.964 3.704 -0.740 RESID 68 (A): CA 51.703 51.703 55.232 -3.529 RESID 68 (A): CB 15.668 15.668 18.998 -3.330 RESID 68 (A): H 6.832 6.832 7.940 -1.108 RESID 69 (E): N 117.506 117.506 116.725 0.781 RESID 69 (E): HA 3.658 3.658 3.985 -0.327 RESID 69 (E): CA 57.162 57.162 58.719 -1.558 RESID 69 (E): CB 26.425 26.425 29.404 -2.979 RESID 69 (E): H 8.011 8.011 8.662 -0.651 RESID 70 (D): N 120.487 120.487 120.863 -0.376 RESID 70 (D): HA 4.266 4.266 4.420 -0.154 RESID 70 (D): CA 54.488 54.488 56.787 -2.299 RESID 70 (D): CB 37.462 37.462 40.933 -3.471 RESID 70 (D): H 8.020 8.020 7.774 0.246 RESID 71 (A): N 122.179 122.179 120.523 1.656 RESID 71 (A): HA 2.775 2.775 3.150 -0.375 RESID 71 (A): CA 51.745 51.745 54.487 -2.742 RESID 71 (A): CB 17.208 17.208 18.326 -1.118 RESID 71 (A): H 8.118 8.118 7.322 0.796 RESID 72 (M): N 118.380 118.380 117.098 1.282 RESID 72 (M): HA 3.655 3.655 4.108 -0.453 RESID 72 (M): CA 57.188 57.188 58.504 -1.316 RESID 72 (M): CB 30.409 30.409 32.798 -2.389 RESID 72 (M): H 8.279 8.279 7.441 0.838 RESID 73 (D): N 117.030 117.030 118.670 -1.640 RESID 73 (D): HA 4.327 4.327 4.556 -0.229 RESID 73 (D): CA 54.059 54.059 55.582 -1.523 RESID 73 (D): CB 38.093 38.093 40.923 -2.830 RESID 73 (D): H 7.749 7.749 8.000 -0.251 RESID 74 (A): N 117.995 117.995 120.161 -2.166 RESID 74 (A): HA 4.124 4.124 4.585 -0.461 RESID 74 (A): CA 51.334 51.334 52.536 -1.202 RESID 74 (A): CB 17.659 17.659 20.498 -2.839 RESID 74 (A): H 7.347 7.347 7.310 0.037 RESID 75 (M): N 112.202 112.202 116.042 -3.840 RESID 75 (M): HA 4.742 4.742 4.546 0.196 RESID 75 (M): CA 50.546 50.546 55.557 -5.011 RESID 75 (M): H 8.057 8.057 7.577 0.480 RESID 76 (D): N 120.043 120.043 120.562 -0.519 RESID 76 (D): HA 4.386 4.386 4.424 -0.038 RESID 76 (D): CA 54.945 54.945 56.346 -1.401 RESID 76 (D): CB 38.604 38.604 41.133 -2.529 RESID 76 (D): H 7.825 7.825 7.625 0.200 RESID 77 (G): N 117.743 117.743 111.937 5.806 RESID 77 (G): CA 43.016 43.016 45.725 -2.709 RESID 77 (G): H 8.636 8.636 8.222 0.414 RESID 78 (A): N 123.755 123.755 122.707 1.048 RESID 78 (A): HA 4.319 4.319 4.468 -0.149 RESID 78 (A): CA 49.036 49.036 51.417 -2.381 RESID 78 (A): CB 17.448 17.448 18.522 -1.074 RESID 78 (A): H 7.909 7.909 7.781 0.128 RESID 79 (V): N 118.703 118.703 119.737 -1.034 RESID 79 (V): HA 4.613 4.613 3.995 0.618 RESID 79 (V): CB 29.572 29.572 33.027 -3.455 RESID 79 (V): H 8.083 8.083 7.480 0.603 RESID 80 (L): N 129.473 129.473 119.441 10.032 RESID 80 (L): HA 4.543 4.543 4.666 -0.123 RESID 80 (L): CA 51.942 51.942 56.002 -4.060 RESID 80 (L): CB 42.585 42.585 42.928 -0.344 RESID 80 (L): H 8.895 8.895 8.568 0.327 RESID 81 (D): N 129.660 129.660 120.198 9.462 RESID 81 (D): HA 4.229 4.229 4.706 -0.477 RESID 81 (D): CA 52.252 52.252 53.754 -1.502 RESID 81 (D): CB 37.272 37.272 41.593 -4.321 RESID 81 (D): H 9.428 9.428 7.913 1.515 RESID 82 (G): N 100.557 100.557 108.292 -7.735 RESID 82 (G): CA 42.881 42.881 45.102 -2.221 RESID 82 (G): H 7.978 7.978 7.968 0.010 RESID 83 (R): N 120.104 120.104 119.427 0.677 RESID 83 (R): HA 4.550 4.550 4.616 -0.066 RESID 83 (R): CA 51.106 51.106 55.896 -4.790 RESID 83 (R): CB 30.645 30.645 31.777 -1.132 RESID 83 (R): H 7.493 7.493 7.706 -0.213 RESID 84 (E): N 121.206 121.206 121.627 -0.421 RESID 84 (E): HA 4.303 4.303 4.657 -0.354 RESID 84 (E): CA 53.429 53.429 56.633 -3.204 RESID 84 (E): CB 27.126 27.126 32.218 -5.092 RESID 84 (E): H 8.352 8.352 8.659 -0.307 RESID 85 (L): N 127.970 127.970 118.546 9.424 RESID 85 (L): HA 4.562 4.562 4.872 -0.310 RESID 85 (L): CA 52.523 52.523 53.234 -0.711 RESID 85 (L): CB 40.811 40.811 45.184 -4.373 RESID 85 (L): H 9.349 9.349 7.807 1.542 RESID 86 (R): N 121.001 121.001 121.051 -0.050 RESID 86 (R): HA 5.174 5.174 4.969 0.205 RESID 86 (R): CA 51.595 51.595 54.975 -3.381 RESID 86 (R): CB 29.692 29.692 32.775 -3.083 RESID 86 (R): H 7.512 7.512 8.339 -0.827 RESID 87 (V): N 125.999 125.999 124.269 1.730 RESID 87 (V): HA 4.938 4.938 4.832 0.106 RESID 87 (V): CA 58.766 58.766 60.579 -1.813 RESID 87 (V): H 9.437 9.437 8.084 1.353 RESID 88 (Q): N 121.684 121.684 124.565 -2.881 RESID 88 (Q): HA 4.969 4.969 4.732 0.237 RESID 88 (Q): CA 50.899 50.899 53.228 -2.329 RESID 88 (Q): CB 31.157 31.157 33.169 -2.013 RESID 88 (Q): H 8.301 8.301 8.003 0.298 RESID 89 (M): N 121.937 121.937 120.122 1.815 RESID 89 (M): HA 4.529 4.529 4.220 0.309 RESID 89 (M): CA 53.328 53.328 55.344 -2.016 RESID 89 (M): CB 28.750 28.750 32.236 -3.486 RESID 89 (M): H 8.714 8.714 8.867 -0.153 RESID 90 (A): N 126.984 126.984 127.678 -0.694 RESID 90 (A): HA 4.417 4.417 4.331 0.086 RESID 90 (A): CA 49.803 49.803 52.480 -2.677 RESID 90 (A): CB 15.252 15.252 19.910 -4.658 RESID 90 (A): H 8.437 8.437 8.289 0.148 RESID 91 (R): H 9.886 9.886 8.813 1.073 RESID 93 (G): CA 41.736 41.736 44.286 -2.550 RESID 94 (R): N 120.921 120.921 119.713 1.208 RESID 94 (R): H 8.245 8.245 8.217 0.028 RESID 95 (P): HA 4.593 4.593 4.696 -0.103 RESID 95 (P): CA 58.989 58.989 62.065 -3.076 RESID 96 (P): HA 4.317 4.317 4.388 -0.071 RESID 96 (P): CA 60.395 60.395 63.761 -3.365 RESID 96 (P): CB 29.261 29.261 32.623 -3.362 RESID 97 (D): N 119.855 119.855 117.682 2.173 RESID 97 (D): HA 4.492 4.492 4.807 -0.315 RESID 97 (D): CA 51.415 51.415 53.310 -1.895 RESID 97 (D): CB 38.553 38.553 42.933 -4.380 RESID 97 (D): H 8.196 8.196 7.741 0.455 RESID 98 (S): N 116.150 116.150 116.603 -0.453 RESID 98 (S): HA 4.286 4.286 4.303 -0.017 RESID 98 (S): CA 55.729 55.729 60.310 -4.581 RESID 98 (S): CB 61.088 61.088 63.689 -2.601 RESID 98 (S): H 8.070 8.070 8.709 -0.639 RESID 99 (H): N 119.771 119.771 116.022 3.749 RESID 99 (H): CB 27.067 27.067 30.499 -3.432 RESID 99 (H): H 8.322 8.322 8.281 0.041 N HA C CA CB H RESID 3 (Y): 3.702 0.411 ----- ----- 0.567 -0.716 RESID 4 (G): 1.833 ----- ----- ----- ----- 0.282 RESID 5 (R): 4.244 0.368 ----- -4.894 ----- -0.022 RESID 6 (P): ----- -0.476 ----- -3.654 ----- ----- RESID 7 (P): ----- -0.387 ----- -3.533 ----- ----- RESID 8 (P): ----- -0.378 ----- -2.417 -4.083 ----- RESID 9 (D): 1.353 -0.236 ----- -2.819 -3.370 -0.268 RESID 10 (V): -0.403 0.397 ----- -5.010 -2.340 -0.004 RESID 11 (E): 3.532 -0.166 ----- -1.147 -2.362 -0.378 RESID 12 (G): 0.519 ----- ----- -2.520 ----- 0.412 RESID 13 (M): 0.489 -0.244 ----- ----- -3.291 -0.105 RESID 14 (T): -0.567 0.159 ----- -2.506 -0.527 0.290 RESID 15 (S): -1.076 0.350 ----- ----- -0.991 0.600 RESID 16 (L): -1.750 0.321 ----- -3.044 -3.621 1.568 RESID 17 (K): -2.230 -0.204 ----- -1.273 -3.311 1.271 RESID 18 (V): 15.743 -0.185 ----- -0.994 -3.827 1.574 RESID 19 (D): 2.713 0.092 ----- -2.664 -2.445 0.441 RESID 20 (N): -2.597 0.011 ----- -2.795 -2.981 -0.254 RESID 21 (L): -3.862 0.205 ----- -4.967 -0.060 -0.396 RESID 22 (T): -6.070 -0.080 ----- -3.767 -1.915 0.512 RESID 23 (Y): 2.941 -0.066 ----- -2.925 -3.147 -0.289 RESID 24 (R): -0.641 -0.344 ----- -2.556 -2.681 -0.463 RESID 25 (T): 2.341 -0.631 ----- 1.026 -4.933 -0.300 RESID 26 (S): 8.992 -0.164 ----- -2.617 -2.965 0.220 RESID 27 (P): ----- -0.373 ----- -2.140 ----- ----- RESID 28 (D): -1.455 -0.120 ----- -2.626 -2.603 -0.544 RESID 29 (T): 1.128 -0.321 ----- -2.814 -3.370 0.408 RESID 30 (L): -2.238 -0.207 ----- -2.774 -0.989 -1.058 RESID 31 (R): -0.591 -0.543 ----- -0.327 ----- 0.803 RESID 32 (R): -3.642 -0.100 ----- -2.395 -1.967 -0.064 RESID 33 (V): -3.703 0.032 ----- -3.535 -2.529 -0.616 RESID 34 (F): 0.200 -0.427 ----- 0.481 -4.483 0.566 RESID 35 (E): -2.422 0.989 ----- -4.407 -3.302 -0.154 RESID 36 (K): 0.128 -0.230 ----- -2.863 -2.495 -1.039 RESID 37 (Y): -3.416 -0.057 ----- -3.753 -2.515 -0.076 RESID 38 (G): 0.324 ----- ----- -3.704 ----- -0.631 RESID 39 (R): -3.599 -0.214 ----- -0.436 -5.144 0.349 RESID 40 (V): 11.243 0.078 ----- -1.563 -4.427 0.497 RESID 41 (G): 1.069 ----- ----- -2.540 ----- 0.282 RESID 42 (D): -2.553 -0.037 ----- -1.241 ----- -0.283 RESID 43 (V): 2.324 0.406 ----- -2.090 0.055 -0.900 RESID 44 (Y): -1.939 0.299 ----- -5.492 ----- 0.910 RESID 45 (I): 4.239 -0.287 ----- -2.205 -5.136 0.154 RESID 46 (P): ----- -0.501 ----- -3.610 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.157 RESID 48 (D): 6.506 0.228 ----- -3.154 1.678 0.315 RESID 49 (R): 10.642 -0.231 ----- -2.369 ----- 0.021 RESID 50 (Y): 7.773 -0.193 ----- -0.298 -2.794 1.413 RESID 51 (T): -0.597 -0.178 ----- -1.847 -3.699 1.940 RESID 52 (K): -5.654 0.169 ----- -3.283 ----- -0.285 RESID 53 (E): -1.454 0.207 ----- -4.279 -1.591 -0.008 RESID 54 (S): 3.299 ----- ----- ----- -2.557 0.539 RESID 55 (R): 0.689 -0.273 ----- -1.509 ----- -0.736 RESID 56 (G): -1.558 ----- ----- -2.076 ----- 0.648 RESID 57 (F): 0.491 0.593 ----- -3.514 -1.220 -0.084 RESID 58 (A): -4.765 0.083 ----- -4.926 2.576 0.497 RESID 59 (F): -12.252 0.704 ----- -3.682 -1.384 0.401 RESID 60 (V): -4.163 0.246 ----- -3.700 -1.363 0.725 RESID 61 (R): 3.123 0.474 ----- -3.888 ----- -0.088 RESID 62 (F): -0.798 0.277 ----- -1.902 -3.130 -0.008 RESID 63 (H): 7.245 -0.719 ----- 1.552 -4.818 -1.087 RESID 64 (D): -2.916 0.199 ----- -4.417 -0.713 0.794 RESID 65 (K): -0.329 -0.031 ----- -2.582 -2.186 -0.077 RESID 66 (R): 2.931 -0.035 ----- -2.273 -2.473 -0.120 RESID 67 (D): 2.922 -0.642 ----- -0.596 -3.063 -0.865 RESID 68 (A): -4.990 -0.740 ----- -3.529 -3.330 -1.108 RESID 69 (E): 0.781 -0.327 ----- -1.558 -2.979 -0.651 RESID 70 (D): -0.376 -0.154 ----- -2.299 -3.471 0.246 RESID 71 (A): 1.656 -0.375 ----- -2.742 -1.118 0.796 RESID 72 (M): 1.282 -0.453 ----- -1.316 -2.389 0.838 RESID 73 (D): -1.640 -0.229 ----- -1.523 -2.830 -0.251 RESID 74 (A): -2.166 -0.461 ----- -1.202 -2.839 0.037 RESID 75 (M): -3.840 0.196 ----- -5.011 ----- 0.480 RESID 76 (D): -0.519 -0.038 ----- -1.401 -2.529 0.200 RESID 77 (G): 5.806 ----- ----- -2.709 ----- 0.414 RESID 78 (A): 1.048 -0.149 ----- -2.381 -1.074 0.128 RESID 79 (V): -1.034 0.618 ----- ----- -3.455 0.603 RESID 80 (L): 10.032 -0.123 ----- -4.060 -0.344 0.327 RESID 81 (D): 9.462 -0.477 ----- -1.502 -4.321 1.515 RESID 82 (G): -7.735 ----- ----- -2.221 ----- 0.010 RESID 83 (R): 0.677 -0.066 ----- -4.790 -1.132 -0.213 RESID 84 (E): -0.421 -0.354 ----- -3.204 -5.092 -0.307 RESID 85 (L): 9.424 -0.310 ----- -0.711 -4.373 1.542 RESID 86 (R): -0.050 0.205 ----- -3.381 -3.083 -0.827 RESID 87 (V): 1.730 0.106 ----- -1.813 ----- 1.353 RESID 88 (Q): -2.881 0.237 ----- -2.329 -2.013 0.298 RESID 89 (M): 1.815 0.309 ----- -2.016 -3.486 -0.153 RESID 90 (A): -0.694 0.086 ----- -2.677 -4.658 0.148 RESID 91 (R): ----- ----- ----- ----- ----- 1.073 RESID 93 (G): ----- ----- ----- -2.550 ----- ----- RESID 94 (R): 1.208 ----- ----- ----- ----- 0.028 RESID 95 (P): ----- -0.103 ----- -3.076 ----- ----- RESID 96 (P): ----- -0.071 ----- -3.365 -3.362 ----- RESID 97 (D): 2.173 -0.315 ----- -1.895 -4.380 0.455 RESID 98 (S): -0.453 -0.017 ----- -4.581 -2.601 -0.639 RESID 99 (H): 3.749 ----- ----- ----- -3.432 0.041 DATA CS_STAT_INFO N RMS: 4.449 ppm Count: 87 Average Difference: -0.633 +/- 4.430 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 100 Average Difference: 0.046 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.935 ppm Count: 87 Average Difference: 2.605 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 3.012 ppm Count: 71 Average Difference: 2.597 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 89 Average Difference: -0.143 +/- 0.657 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.365 116.365 118.636 -2.271 RESID 2 (S): HA 4.398 4.398 5.122 -0.724 RESID 2 (S): CA 55.706 55.706 57.634 -1.928 RESID 2 (S): CB 61.260 61.260 65.491 -4.231 RESID 2 (S): H 8.112 8.112 8.227 -0.115 RESID 3 (Y): N 121.885 121.885 119.401 2.484 RESID 3 (Y): HA 4.634 4.634 4.712 -0.078 RESID 3 (Y): CB 36.183 36.183 39.918 -3.735 RESID 3 (Y): H 8.155 8.155 9.152 -0.997 RESID 4 (G): N 109.771 109.771 109.586 0.185 RESID 4 (G): H 8.332 8.332 8.138 0.194 RESID 5 (R): N 121.087 121.087 117.596 3.491 RESID 5 (R): HA 4.541 4.541 3.973 0.568 RESID 5 (R): CA 51.195 51.195 55.993 -4.798 RESID 5 (R): H 8.224 8.224 8.352 -0.128 RESID 6 (P): HA 4.239 4.239 4.644 -0.405 RESID 6 (P): CA 58.394 58.394 61.648 -3.254 RESID 7 (P): HA 4.384 4.384 4.727 -0.343 RESID 7 (P): CA 58.572 58.572 62.249 -3.677 RESID 8 (P): HA 4.273 4.273 4.713 -0.440 RESID 8 (P): CA 60.131 60.131 62.329 -2.198 RESID 8 (P): CB 29.097 29.097 33.622 -4.525 RESID 9 (D): N 119.118 119.118 117.289 1.829 RESID 9 (D): HA 4.512 4.512 4.891 -0.379 RESID 9 (D): CA 51.541 51.541 54.099 -2.558 RESID 9 (D): CB 37.499 37.499 41.771 -4.272 RESID 9 (D): H 8.425 8.425 8.514 -0.089 RESID 10 (V): N 118.278 118.278 117.534 0.744 RESID 10 (V): HA 4.206 4.206 3.854 0.352 RESID 10 (V): CA 59.163 59.163 64.814 -5.651 RESID 10 (V): CB 28.998 28.998 31.965 -2.967 RESID 10 (V): H 7.882 7.882 7.913 -0.031 RESID 11 (E): N 123.222 123.222 120.438 2.784 RESID 11 (E): HA 4.048 4.048 4.246 -0.198 RESID 11 (E): CA 55.847 55.847 57.063 -1.216 RESID 11 (E): CB 26.447 26.447 28.865 -2.418 RESID 11 (E): H 8.328 8.328 8.704 -0.376 RESID 12 (G): N 108.993 108.993 108.356 0.637 RESID 12 (G): CA 42.699 42.699 45.260 -2.561 RESID 12 (G): H 8.361 8.361 8.032 0.329 RESID 13 (M): N 118.074 118.074 117.845 0.229 RESID 13 (M): HA 4.584 4.584 4.838 -0.254 RESID 13 (M): CB 31.447 31.447 34.963 -3.516 RESID 13 (M): H 7.493 7.493 7.592 -0.099 RESID 14 (T): N 118.968 118.968 118.497 0.471 RESID 14 (T): HA 4.534 4.534 4.488 0.046 RESID 14 (T): CA 60.656 60.656 62.651 -1.995 RESID 14 (T): CB 67.544 67.544 68.095 -0.551 RESID 14 (T): H 8.993 8.993 8.694 0.299 RESID 15 (S): N 123.365 123.365 124.862 -1.497 RESID 15 (S): HA 5.017 5.017 4.687 0.330 RESID 15 (S): CB 61.787 61.787 62.855 -1.068 RESID 15 (S): H 9.097 9.097 8.330 0.767 RESID 16 (L): N 124.488 124.488 126.806 -2.318 RESID 16 (L): HA 5.008 5.008 4.169 0.839 RESID 16 (L): CA 50.359 50.359 55.357 -4.998 RESID 16 (L): CB 41.102 41.102 43.468 -2.366 RESID 16 (L): H 9.495 9.495 7.984 1.511 RESID 17 (K): N 123.276 123.276 121.206 2.070 RESID 17 (K): HA 4.881 4.881 5.121 -0.240 RESID 17 (K): CA 52.425 52.425 54.375 -1.950 RESID 17 (K): CB 32.331 32.331 36.276 -3.945 RESID 17 (K): H 9.239 9.239 8.642 0.597 RESID 18 (V): N 130.086 130.086 123.983 6.103 RESID 18 (V): HA 4.774 4.774 4.833 -0.059 RESID 18 (V): CA 58.226 58.226 60.599 -2.373 RESID 18 (V): CB 30.922 30.922 35.463 -4.541 RESID 18 (V): H 9.136 9.136 7.592 1.544 RESID 19 (D): N 125.621 125.621 122.952 2.669 RESID 19 (D): HA 5.178 5.178 5.005 0.173 RESID 19 (D): CA 50.614 50.614 52.736 -2.122 RESID 19 (D): CB 42.547 42.547 45.207 -2.660 RESID 19 (D): H 9.312 9.312 8.874 0.438 RESID 20 (N): N 112.496 112.496 114.898 -2.402 RESID 20 (N): HA 4.477 4.477 4.434 0.043 RESID 20 (N): CA 51.016 51.016 53.851 -2.835 RESID 20 (N): CB 34.619 34.619 37.641 -3.022 RESID 20 (N): H 8.438 8.438 8.682 -0.244 RESID 21 (L): N 114.844 114.844 118.568 -3.724 RESID 21 (L): HA 4.363 4.363 4.146 0.217 RESID 21 (L): CA 51.007 51.007 55.800 -4.793 RESID 21 (L): CB 41.016 41.016 41.229 -0.213 RESID 21 (L): H 7.477 7.477 7.754 -0.277 RESID 22 (T): N 111.571 111.571 117.852 -6.281 RESID 22 (T): HA 4.361 4.361 4.381 -0.020 RESID 22 (T): CA 58.212 58.212 62.619 -4.407 RESID 22 (T): CB 68.233 68.233 69.775 -1.542 RESID 22 (T): H 8.341 8.341 8.093 0.248 RESID 23 (Y): N 122.008 122.008 119.841 2.167 RESID 23 (Y): HA 4.310 4.310 4.406 -0.096 RESID 23 (Y): CA 56.576 56.576 59.426 -2.850 RESID 23 (Y): CB 34.185 34.185 37.233 -3.049 RESID 23 (Y): H 8.587 8.587 8.943 -0.356 RESID 24 (R): N 114.767 114.767 116.680 -1.913 RESID 24 (R): HA 4.263 4.263 4.475 -0.212 RESID 24 (R): CA 53.096 53.096 55.597 -2.501 RESID 24 (R): CB 27.404 27.404 30.665 -3.261 RESID 24 (R): H 7.262 7.262 7.753 -0.491 RESID 25 (T): N 119.267 119.267 116.877 2.390 RESID 25 (T): HA 4.015 4.015 4.571 -0.556 RESID 25 (T): CA 62.247 62.247 61.280 0.967 RESID 25 (T): CB 65.785 65.785 70.489 -4.704 RESID 25 (T): H 7.348 7.348 7.706 -0.358 RESID 26 (S): N 124.341 124.341 115.753 8.588 RESID 26 (S): HA 4.861 4.861 4.865 -0.004 RESID 26 (S): CA 52.864 52.864 56.784 -3.920 RESID 26 (S): CB 61.783 61.783 65.254 -3.471 RESID 26 (S): H 8.319 8.319 8.343 -0.024 RESID 27 (P): HA 4.010 4.010 4.407 -0.397 RESID 27 (P): CA 63.083 63.083 65.280 -2.197 RESID 28 (D): N 115.615 115.615 116.725 -1.110 RESID 28 (D): HA 4.376 4.376 4.435 -0.059 RESID 28 (D): CA 54.681 54.681 57.804 -3.123 RESID 28 (D): CB 38.252 38.252 40.590 -2.338 RESID 28 (D): H 8.020 8.020 8.629 -0.609 RESID 29 (T): N 118.079 118.079 117.005 1.074 RESID 29 (T): HA 3.902 3.902 4.187 -0.285 RESID 29 (T): CA 63.729 63.729 66.491 -2.762 RESID 29 (T): CB 65.634 65.634 68.806 -3.172 RESID 29 (T): H 7.766 7.766 7.391 0.375 RESID 30 (L): N 118.985 118.985 121.227 -2.242 RESID 30 (L): HA 4.053 4.053 4.204 -0.151 RESID 30 (L): CA 54.978 54.978 57.893 -2.915 RESID 30 (L): CB 39.831 39.831 40.894 -1.063 RESID 30 (L): H 7.495 7.495 8.426 -0.931 RESID 31 (R): N 119.245 119.245 119.836 -0.591 RESID 31 (R): HA 3.644 3.644 4.171 -0.527 RESID 31 (R): CA 58.356 58.356 58.756 -0.400 RESID 31 (R): H 8.583 8.583 7.765 0.818 RESID 32 (R): N 115.695 115.695 119.520 -3.825 RESID 32 (R): HA 4.072 4.072 4.200 -0.128 RESID 32 (R): CA 56.674 56.674 59.076 -2.402 RESID 32 (R): CB 27.558 27.558 29.533 -1.975 RESID 32 (R): H 7.707 7.707 7.751 -0.044 RESID 33 (V): N 115.500 115.500 119.161 -3.661 RESID 33 (V): HA 3.892 3.892 3.825 0.067 RESID 33 (V): CA 62.656 62.656 65.641 -2.985 RESID 33 (V): CB 29.556 29.556 32.222 -2.666 RESID 33 (V): H 7.739 7.739 8.404 -0.665 RESID 34 (F): N 116.290 116.290 116.257 0.033 RESID 34 (F): HA 4.498 4.498 4.948 -0.450 RESID 34 (F): CA 60.028 60.028 59.387 0.641 RESID 34 (F): CB 36.192 36.192 40.583 -4.391 RESID 34 (F): H 8.253 8.253 7.600 0.653 RESID 35 (E): N 119.333 119.333 122.138 -2.805 RESID 35 (E): HA 5.035 5.035 3.976 1.059 RESID 35 (E): CA 54.982 54.982 59.574 -4.591 RESID 35 (E): CB 26.174 26.174 29.327 -3.153 RESID 35 (E): H 8.583 8.583 8.694 -0.111 RESID 36 (K): N 118.341 118.341 117.890 0.451 RESID 36 (K): HA 3.892 3.892 4.122 -0.230 RESID 36 (K): CA 55.459 55.459 58.291 -2.832 RESID 36 (K): CB 29.224 29.224 31.738 -2.514 RESID 36 (K): H 6.871 6.871 7.931 -1.060 RESID 37 (Y): N 115.014 115.014 119.054 -4.040 RESID 37 (Y): HA 4.307 4.307 4.389 -0.082 RESID 37 (Y): CA 56.234 56.234 60.089 -3.854 RESID 37 (Y): CB 36.635 36.635 39.180 -2.545 RESID 37 (Y): H 7.611 7.611 7.623 -0.012 RESID 38 (G): N 104.741 104.741 105.826 -1.085 RESID 38 (G): CA 41.629 41.629 45.374 -3.745 RESID 38 (G): H 7.356 7.356 7.893 -0.537 RESID 39 (R): N 115.783 115.783 118.949 -3.166 RESID 39 (R): HA 4.368 4.368 4.502 -0.134 RESID 39 (R): CA 54.703 54.703 54.766 -0.063 RESID 39 (R): CB 27.852 27.852 32.850 -4.998 RESID 39 (R): H 7.990 7.990 7.982 0.008 RESID 40 (V): N 130.246 130.246 119.286 10.960 RESID 40 (V): HA 3.699 3.699 3.900 -0.201 RESID 40 (V): CA 59.483 59.483 60.760 -1.277 RESID 40 (V): CB 30.299 30.299 34.599 -4.300 RESID 40 (V): H 8.846 8.846 8.436 0.410 RESID 41 (G): N 114.952 114.952 113.707 1.245 RESID 41 (G): CA 42.905 42.905 45.226 -2.321 RESID 41 (G): H 8.943 8.943 8.330 0.613 RESID 42 (D): N 115.344 115.344 117.883 -2.539 RESID 42 (D): HA 4.712 4.712 4.734 -0.022 RESID 42 (D): CA 52.514 52.514 53.480 -0.966 RESID 42 (D): H 7.224 7.224 7.448 -0.224 RESID 43 (V): N 122.703 122.703 121.026 1.677 RESID 43 (V): HA 4.723 4.723 4.198 0.525 RESID 43 (V): CA 59.347 59.347 61.390 -2.043 RESID 43 (V): CB 32.582 32.582 34.450 -1.868 RESID 43 (V): H 7.551 7.551 8.184 -0.633 RESID 44 (Y): N 125.956 125.956 128.947 -2.991 RESID 44 (Y): HA 4.971 4.971 4.591 0.380 RESID 44 (Y): CA 53.306 53.306 57.465 -4.159 RESID 44 (Y): H 9.023 9.023 8.231 0.792 RESID 45 (I): N 129.856 129.856 123.632 6.224 RESID 45 (I): HA 4.256 4.256 4.157 0.099 RESID 45 (I): CA 55.398 55.398 57.719 -2.321 RESID 45 (I): CB 36.314 36.314 39.219 -2.905 RESID 45 (I): H 8.231 8.231 8.173 0.058 RESID 46 (P): HA 3.904 3.904 3.825 0.079 RESID 46 (P): CA 59.641 59.641 62.510 -2.869 RESID 47 (R): H 8.593 8.593 8.407 0.186 RESID 48 (D): N 125.712 125.712 121.436 4.276 RESID 48 (D): HA 4.382 4.382 4.397 -0.015 RESID 48 (D): CA 52.459 52.459 54.679 -2.220 RESID 48 (D): CB 41.308 41.308 40.346 0.962 RESID 48 (D): H 8.948 8.948 8.589 0.359 RESID 49 (R): N 125.207 125.207 116.187 9.020 RESID 49 (R): HA 3.696 3.696 4.087 -0.391 RESID 49 (R): CA 55.614 55.614 57.873 -2.260 RESID 49 (R): H 8.688 8.688 8.272 0.416 RESID 50 (Y): N 117.911 117.911 111.465 6.446 RESID 50 (Y): HA 4.594 4.594 4.790 -0.196 RESID 50 (Y): CA 56.766 56.766 57.659 -0.893 RESID 50 (Y): CB 36.187 36.187 38.968 -2.781 RESID 50 (Y): H 8.449 8.449 7.426 1.023 RESID 51 (T): N 110.450 110.450 110.303 0.147 RESID 51 (T): HA 4.230 4.230 4.342 -0.112 RESID 51 (T): CA 59.620 59.620 61.349 -1.730 RESID 51 (T): CB 67.745 67.745 69.656 -1.911 RESID 51 (T): H 9.141 9.141 7.498 1.643 RESID 52 (K): N 113.570 113.570 117.577 -4.007 RESID 52 (K): HA 3.955 3.955 3.904 0.051 RESID 52 (K): CA 54.428 54.428 57.833 -3.405 RESID 52 (K): H 7.821 7.821 8.332 -0.511 RESID 53 (E): N 118.364 118.364 117.301 1.063 RESID 53 (E): HA 4.380 4.380 4.076 0.304 RESID 53 (E): CA 52.641 52.641 57.377 -4.736 RESID 53 (E): CB 28.841 28.841 29.037 -0.196 RESID 53 (E): H 7.714 7.714 7.634 0.080 RESID 54 (S): N 115.692 115.692 113.203 2.489 RESID 54 (S): CB 61.369 61.369 63.235 -1.866 RESID 54 (S): H 8.705 8.705 7.898 0.807 RESID 55 (R): N 122.170 122.170 121.975 0.195 RESID 55 (R): HA 4.317 4.317 4.103 0.214 RESID 55 (R): CA 53.794 53.794 57.379 -3.585 RESID 55 (R): H 7.934 7.934 7.299 0.635 RESID 56 (G): N 106.948 106.948 110.461 -3.513 RESID 56 (G): CA 43.275 43.275 44.675 -1.400 RESID 56 (G): H 8.557 8.557 8.924 -0.367 RESID 57 (F): N 113.487 113.487 114.547 -1.060 RESID 57 (F): HA 5.592 5.592 4.982 0.610 RESID 57 (F): CA 51.911 51.911 54.230 -2.319 RESID 57 (F): CB 39.778 39.778 40.250 -0.472 RESID 57 (F): H 6.936 6.936 7.612 -0.676 RESID 58 (A): N 117.841 117.841 121.780 -3.939 RESID 58 (A): HA 4.748 4.748 4.350 0.398 RESID 58 (A): CA 46.535 46.535 51.349 -4.814 RESID 58 (A): CB 23.598 23.598 20.575 3.023 RESID 58 (A): H 8.848 8.848 8.062 0.786 RESID 59 (F): N 115.981 115.981 125.983 -10.002 RESID 59 (F): HA 5.673 5.673 4.601 1.072 RESID 59 (F): CA 53.862 53.862 57.920 -4.058 RESID 59 (F): CB 37.898 37.898 39.307 -1.409 RESID 59 (F): H 8.824 8.824 7.476 1.348 RESID 60 (V): N 123.120 123.120 123.162 -0.042 RESID 60 (V): HA 4.304 4.304 4.397 -0.093 RESID 60 (V): CA 58.931 58.931 59.026 -0.095 RESID 60 (V): CB 31.429 31.429 34.950 -3.521 RESID 60 (V): H 8.581 8.581 7.481 1.100 RESID 61 (R): N 123.954 123.954 119.451 4.503 RESID 61 (R): HA 5.552 5.552 5.302 0.250 RESID 61 (R): CA 50.515 50.515 53.837 -3.321 RESID 61 (R): H 8.727 8.727 8.646 0.081 RESID 62 (F): N 121.921 121.921 119.982 1.939 RESID 62 (F): HA 4.903 4.903 4.701 0.202 RESID 62 (F): CA 54.566 54.566 55.629 -1.063 RESID 62 (F): CB 39.886 39.886 43.107 -3.221 RESID 62 (F): H 9.127 9.127 8.203 0.924 RESID 63 (H): N 120.064 120.064 114.058 6.006 RESID 63 (H): HA 4.338 4.338 4.998 -0.660 RESID 63 (H): CA 57.261 57.261 55.963 1.298 RESID 63 (H): CB 27.288 27.288 32.425 -5.138 RESID 63 (H): H 7.982 7.982 8.967 -0.986 RESID 64 (D): N 119.665 119.665 122.000 -2.335 RESID 64 (D): HA 5.059 5.059 4.746 0.313 RESID 64 (D): CA 50.195 50.195 55.513 -5.318 RESID 64 (D): CB 41.098 41.098 42.105 -1.007 RESID 64 (D): H 9.096 9.096 8.401 0.695 RESID 65 (K): N 127.804 127.804 127.479 0.325 RESID 65 (K): HA 3.845 3.845 3.922 -0.077 RESID 65 (K): CA 57.396 57.396 59.617 -2.221 RESID 65 (K): CB 30.246 30.246 32.372 -2.126 RESID 65 (K): H 8.784 8.784 8.900 -0.116 RESID 66 (R): N 118.451 118.451 117.701 0.750 RESID 66 (R): HA 4.070 4.070 4.121 -0.051 RESID 66 (R): CA 56.139 56.139 59.118 -2.979 RESID 66 (R): CB 26.766 26.766 28.652 -1.886 RESID 66 (R): H 8.600 8.600 8.731 -0.131 RESID 67 (D): N 119.627 119.627 119.360 0.267 RESID 67 (D): HA 4.194 4.194 4.732 -0.538 RESID 67 (D): CA 54.233 54.233 56.823 -2.590 RESID 67 (D): CB 37.996 37.996 40.509 -2.513 RESID 67 (D): H 7.089 7.089 8.467 -1.378 RESID 68 (A): N 119.421 119.421 123.948 -4.527 RESID 68 (A): HA 2.964 2.964 3.717 -0.753 RESID 68 (A): CA 51.703 51.703 55.140 -3.437 RESID 68 (A): CB 15.668 15.668 18.765 -3.097 RESID 68 (A): H 6.832 6.832 8.117 -1.285 RESID 69 (E): N 117.506 117.506 116.447 1.059 RESID 69 (E): HA 3.658 3.658 4.016 -0.358 RESID 69 (E): CA 57.162 57.162 58.430 -1.268 RESID 69 (E): CB 26.425 26.425 29.358 -2.933 RESID 69 (E): H 8.011 8.011 8.553 -0.542 RESID 70 (D): N 120.487 120.487 120.761 -0.274 RESID 70 (D): HA 4.266 4.266 4.484 -0.218 RESID 70 (D): CA 54.488 54.488 56.635 -2.147 RESID 70 (D): CB 37.462 37.462 41.152 -3.690 RESID 70 (D): H 8.020 8.020 7.570 0.450 RESID 71 (A): N 122.179 122.179 120.872 1.307 RESID 71 (A): HA 2.775 2.775 3.412 -0.637 RESID 71 (A): CA 51.745 51.745 54.689 -2.944 RESID 71 (A): CB 17.208 17.208 18.593 -1.385 RESID 71 (A): H 8.118 8.118 7.516 0.602 RESID 72 (M): N 118.380 118.380 114.807 3.573 RESID 72 (M): HA 3.655 3.655 4.171 -0.516 RESID 72 (M): CA 57.188 57.188 58.559 -1.371 RESID 72 (M): CB 30.409 30.409 32.595 -2.186 RESID 72 (M): H 8.279 8.279 7.472 0.807 RESID 73 (D): N 117.030 117.030 120.097 -3.067 RESID 73 (D): HA 4.327 4.327 4.532 -0.205 RESID 73 (D): CA 54.059 54.059 55.456 -1.397 RESID 73 (D): CB 38.093 38.093 40.827 -2.734 RESID 73 (D): H 7.749 7.749 7.810 -0.061 RESID 74 (A): N 117.995 117.995 119.133 -1.138 RESID 74 (A): HA 4.124 4.124 4.514 -0.390 RESID 74 (A): CA 51.334 51.334 52.796 -1.462 RESID 74 (A): CB 17.659 17.659 20.462 -2.803 RESID 74 (A): H 7.347 7.347 7.182 0.165 RESID 75 (M): N 112.202 112.202 117.111 -4.909 RESID 75 (M): HA 4.742 4.742 4.543 0.199 RESID 75 (M): CA 50.546 50.546 55.861 -5.315 RESID 75 (M): H 8.057 8.057 7.775 0.282 RESID 76 (D): N 120.043 120.043 120.528 -0.485 RESID 76 (D): HA 4.386 4.386 4.433 -0.047 RESID 76 (D): CA 54.945 54.945 56.479 -1.534 RESID 76 (D): CB 38.604 38.604 41.305 -2.701 RESID 76 (D): H 7.825 7.825 7.631 0.194 RESID 77 (G): N 117.743 117.743 112.516 5.227 RESID 77 (G): CA 43.016 43.016 45.573 -2.557 RESID 77 (G): H 8.636 8.636 8.361 0.275 RESID 78 (A): N 123.755 123.755 123.443 0.312 RESID 78 (A): HA 4.319 4.319 4.483 -0.164 RESID 78 (A): CA 49.036 49.036 51.651 -2.615 RESID 78 (A): CB 17.448 17.448 18.647 -1.199 RESID 78 (A): H 7.909 7.909 7.536 0.373 RESID 79 (V): N 118.703 118.703 118.114 0.589 RESID 79 (V): HA 4.613 4.613 3.962 0.651 RESID 79 (V): CB 29.572 29.572 32.472 -2.900 RESID 79 (V): H 8.083 8.083 7.246 0.837 RESID 80 (L): N 129.473 129.473 118.937 10.536 RESID 80 (L): HA 4.543 4.543 4.626 -0.083 RESID 80 (L): CA 51.942 51.942 55.882 -3.939 RESID 80 (L): CB 42.585 42.585 42.892 -0.307 RESID 80 (L): H 8.895 8.895 8.421 0.474 RESID 81 (D): N 129.660 129.660 120.401 9.259 RESID 81 (D): HA 4.229 4.229 4.730 -0.501 RESID 81 (D): CA 52.252 52.252 53.568 -1.316 RESID 81 (D): CB 37.272 37.272 41.349 -4.077 RESID 81 (D): H 9.428 9.428 7.914 1.514 RESID 82 (G): N 100.557 100.557 107.755 -7.198 RESID 82 (G): CA 42.881 42.881 44.899 -2.018 RESID 82 (G): H 7.978 7.978 8.006 -0.028 RESID 83 (R): N 120.104 120.104 120.121 -0.017 RESID 83 (R): HA 4.550 4.550 4.511 0.039 RESID 83 (R): CA 51.106 51.106 55.792 -4.686 RESID 83 (R): CB 30.645 30.645 31.447 -0.802 RESID 83 (R): H 7.493 7.493 7.555 -0.062 RESID 84 (E): N 121.206 121.206 121.577 -0.371 RESID 84 (E): HA 4.303 4.303 4.598 -0.295 RESID 84 (E): CA 53.429 53.429 56.468 -3.039 RESID 84 (E): CB 27.126 27.126 31.806 -4.680 RESID 84 (E): H 8.352 8.352 8.642 -0.290 RESID 85 (L): N 127.970 127.970 118.765 9.205 RESID 85 (L): HA 4.562 4.562 4.917 -0.355 RESID 85 (L): CA 52.523 52.523 53.196 -0.673 RESID 85 (L): CB 40.811 40.811 45.210 -4.399 RESID 85 (L): H 9.349 9.349 7.770 1.579 RESID 86 (R): N 121.001 121.001 121.787 -0.786 RESID 86 (R): HA 5.174 5.174 5.149 0.025 RESID 86 (R): CA 51.595 51.595 55.042 -3.447 RESID 86 (R): CB 29.692 29.692 32.533 -2.841 RESID 86 (R): H 7.512 7.512 8.274 -0.762 RESID 87 (V): N 125.999 125.999 123.515 2.484 RESID 87 (V): HA 4.938 4.938 4.966 -0.028 RESID 87 (V): CA 58.766 58.766 60.837 -2.071 RESID 87 (V): H 9.437 9.437 9.165 0.273 RESID 88 (Q): N 121.684 121.684 124.490 -2.806 RESID 88 (Q): HA 4.969 4.969 4.538 0.431 RESID 88 (Q): CA 50.899 50.899 54.277 -3.378 RESID 88 (Q): CB 31.157 31.157 33.137 -1.980 RESID 88 (Q): H 8.301 8.301 8.659 -0.358 RESID 89 (M): N 121.937 121.937 119.846 2.091 RESID 89 (M): HA 4.529 4.529 4.367 0.162 RESID 89 (M): CA 53.328 53.328 55.193 -1.865 RESID 89 (M): CB 28.750 28.750 32.568 -3.818 RESID 89 (M): H 8.714 8.714 8.652 0.062 RESID 90 (A): N 126.984 126.984 126.657 0.327 RESID 90 (A): HA 4.417 4.417 4.214 0.203 RESID 90 (A): CA 49.803 49.803 52.379 -2.576 RESID 90 (A): CB 15.252 15.252 19.838 -4.586 RESID 90 (A): H 8.437 8.437 8.532 -0.095 RESID 91 (R): H 9.886 9.886 8.460 1.426 RESID 93 (G): CA 41.736 41.736 43.973 -2.237 RESID 94 (R): N 120.921 120.921 120.005 0.916 RESID 94 (R): H 8.245 8.245 8.282 -0.037 RESID 95 (P): HA 4.593 4.593 4.412 0.181 RESID 95 (P): CA 58.989 58.989 62.946 -3.957 RESID 96 (P): HA 4.317 4.317 4.482 -0.165 RESID 96 (P): CA 60.395 60.395 64.588 -4.193 RESID 96 (P): CB 29.261 29.261 32.077 -2.816 RESID 97 (D): N 119.855 119.855 117.102 2.753 RESID 97 (D): HA 4.492 4.492 4.961 -0.469 RESID 97 (D): CA 51.415 51.415 53.953 -2.538 RESID 97 (D): CB 38.553 38.553 41.798 -3.245 RESID 97 (D): H 8.196 8.196 7.801 0.395 RESID 98 (S): N 116.150 116.150 120.511 -4.361 RESID 98 (S): HA 4.286 4.286 4.772 -0.486 RESID 98 (S): CA 55.729 55.729 58.531 -2.802 RESID 98 (S): CB 61.088 61.088 65.313 -4.225 RESID 98 (S): H 8.070 8.070 8.904 -0.834 RESID 99 (H): N 119.771 119.771 117.257 2.514 RESID 99 (H): CB 27.067 27.067 30.181 -3.114 RESID 99 (H): H 8.322 8.322 8.163 0.159 N HA C CA CB H RESID 3 (Y): 2.484 -0.078 ----- ----- -3.735 -0.997 RESID 4 (G): 0.185 ----- ----- ----- ----- 0.194 RESID 5 (R): 3.491 0.568 ----- -4.798 ----- -0.128 RESID 6 (P): ----- -0.405 ----- -3.254 ----- ----- RESID 7 (P): ----- -0.343 ----- -3.677 ----- ----- RESID 8 (P): ----- -0.440 ----- -2.198 -4.525 ----- RESID 9 (D): 1.829 -0.379 ----- -2.558 -4.272 -0.089 RESID 10 (V): 0.744 0.352 ----- -5.651 -2.967 -0.031 RESID 11 (E): 2.784 -0.198 ----- -1.216 -2.418 -0.376 RESID 12 (G): 0.637 ----- ----- -2.561 ----- 0.329 RESID 13 (M): 0.229 -0.254 ----- ----- -3.516 -0.099 RESID 14 (T): 0.471 0.046 ----- -1.995 -0.551 0.299 RESID 15 (S): -1.497 0.330 ----- ----- -1.068 0.767 RESID 16 (L): -2.318 0.839 ----- -4.998 -2.366 1.511 RESID 17 (K): 2.070 -0.240 ----- -1.950 -3.945 0.597 RESID 18 (V): 6.103 -0.059 ----- -2.373 -4.541 1.544 RESID 19 (D): 2.669 0.173 ----- -2.122 -2.660 0.438 RESID 20 (N): -2.402 0.043 ----- -2.835 -3.022 -0.244 RESID 21 (L): -3.724 0.217 ----- -4.793 -0.213 -0.277 RESID 22 (T): -6.281 -0.020 ----- -4.407 -1.542 0.248 RESID 23 (Y): 2.167 -0.096 ----- -2.850 -3.049 -0.356 RESID 24 (R): -1.913 -0.212 ----- -2.501 -3.261 -0.491 RESID 25 (T): 2.390 -0.556 ----- 0.967 -4.704 -0.358 RESID 26 (S): 8.588 -0.004 ----- -3.920 -3.471 -0.024 RESID 27 (P): ----- -0.397 ----- -2.197 ----- ----- RESID 28 (D): -1.110 -0.059 ----- -3.123 -2.338 -0.609 RESID 29 (T): 1.074 -0.285 ----- -2.762 -3.172 0.375 RESID 30 (L): -2.242 -0.151 ----- -2.915 -1.063 -0.931 RESID 31 (R): -0.591 -0.527 ----- -0.400 ----- 0.818 RESID 32 (R): -3.825 -0.128 ----- -2.402 -1.975 -0.044 RESID 33 (V): -3.661 0.067 ----- -2.985 -2.666 -0.665 RESID 34 (F): 0.033 -0.450 ----- 0.641 -4.391 0.653 RESID 35 (E): -2.805 1.059 ----- -4.591 -3.153 -0.111 RESID 36 (K): 0.451 -0.230 ----- -2.832 -2.514 -1.060 RESID 37 (Y): -4.040 -0.082 ----- -3.854 -2.545 -0.012 RESID 38 (G): -1.085 ----- ----- -3.745 ----- -0.537 RESID 39 (R): -3.166 -0.134 ----- -0.063 -4.998 0.008 RESID 40 (V): 10.960 -0.201 ----- -1.277 -4.300 0.410 RESID 41 (G): 1.245 ----- ----- -2.321 ----- 0.613 RESID 42 (D): -2.539 -0.022 ----- -0.966 ----- -0.224 RESID 43 (V): 1.677 0.525 ----- -2.043 -1.868 -0.633 RESID 44 (Y): -2.991 0.380 ----- -4.159 ----- 0.792 RESID 45 (I): 6.224 0.099 ----- -2.321 -2.905 0.058 RESID 46 (P): ----- 0.079 ----- -2.869 ----- ----- RESID 47 (R): ----- ----- ----- ----- ----- 0.186 RESID 48 (D): 4.276 -0.015 ----- -2.220 0.962 0.359 RESID 49 (R): 9.020 -0.391 ----- -2.260 ----- 0.416 RESID 50 (Y): 6.446 -0.196 ----- -0.893 -2.781 1.023 RESID 51 (T): 0.147 -0.112 ----- -1.730 -1.911 1.643 RESID 52 (K): -4.007 0.051 ----- -3.405 ----- -0.511 RESID 53 (E): 1.063 0.304 ----- -4.736 -0.196 0.080 RESID 54 (S): 2.489 ----- ----- ----- -1.866 0.807 RESID 55 (R): 0.195 0.214 ----- -3.585 ----- 0.635 RESID 56 (G): -3.513 ----- ----- -1.400 ----- -0.367 RESID 57 (F): -1.060 0.610 ----- -2.319 -0.472 -0.676 RESID 58 (A): -3.939 0.398 ----- -4.814 3.023 0.786 RESID 59 (F): -10.002 1.072 ----- -4.058 -1.409 1.348 RESID 60 (V): -0.042 -0.093 ----- -0.095 -3.521 1.100 RESID 61 (R): 4.503 0.250 ----- -3.321 ----- 0.081 RESID 62 (F): 1.939 0.202 ----- -1.063 -3.221 0.924 RESID 63 (H): 6.006 -0.660 ----- 1.298 -5.138 -0.986 RESID 64 (D): -2.335 0.313 ----- -5.318 -1.007 0.695 RESID 65 (K): 0.325 -0.077 ----- -2.221 -2.126 -0.116 RESID 66 (R): 0.750 -0.051 ----- -2.979 -1.886 -0.131 RESID 67 (D): 0.267 -0.538 ----- -2.590 -2.513 -1.378 RESID 68 (A): -4.527 -0.753 ----- -3.437 -3.097 -1.285 RESID 69 (E): 1.059 -0.358 ----- -1.268 -2.933 -0.542 RESID 70 (D): -0.274 -0.218 ----- -2.147 -3.690 0.450 RESID 71 (A): 1.307 -0.637 ----- -2.944 -1.385 0.602 RESID 72 (M): 3.573 -0.516 ----- -1.371 -2.186 0.807 RESID 73 (D): -3.067 -0.205 ----- -1.397 -2.734 -0.061 RESID 74 (A): -1.138 -0.390 ----- -1.462 -2.803 0.165 RESID 75 (M): -4.909 0.199 ----- -5.315 ----- 0.282 RESID 76 (D): -0.485 -0.047 ----- -1.534 -2.701 0.194 RESID 77 (G): 5.227 ----- ----- -2.557 ----- 0.275 RESID 78 (A): 0.312 -0.164 ----- -2.615 -1.199 0.373 RESID 79 (V): 0.589 0.651 ----- ----- -2.900 0.837 RESID 80 (L): 10.536 -0.083 ----- -3.939 -0.307 0.474 RESID 81 (D): 9.259 -0.501 ----- -1.316 -4.077 1.514 RESID 82 (G): -7.198 ----- ----- -2.018 ----- -0.028 RESID 83 (R): -0.017 0.039 ----- -4.686 -0.802 -0.062 RESID 84 (E): -0.371 -0.295 ----- -3.039 -4.680 -0.290 RESID 85 (L): 9.205 -0.355 ----- -0.673 -4.399 1.579 RESID 86 (R): -0.786 0.025 ----- -3.447 -2.841 -0.762 RESID 87 (V): 2.484 -0.028 ----- -2.071 ----- 0.273 RESID 88 (Q): -2.806 0.431 ----- -3.378 -1.980 -0.358 RESID 89 (M): 2.091 0.162 ----- -1.865 -3.818 0.062 RESID 90 (A): 0.327 0.203 ----- -2.576 -4.586 -0.095 RESID 91 (R): ----- ----- ----- ----- ----- 1.426 RESID 93 (G): ----- ----- ----- -2.237 ----- ----- RESID 94 (R): 0.916 ----- ----- ----- ----- -0.037 RESID 95 (P): ----- 0.181 ----- -3.957 ----- ----- RESID 96 (P): ----- -0.165 ----- -4.193 -2.816 ----- RESID 97 (D): 2.753 -0.469 ----- -2.538 -3.245 0.395 RESID 98 (S): -4.361 -0.486 ----- -2.802 -4.225 -0.834 RESID 99 (H): 2.514 ----- ----- ----- -3.114 0.159 DATA CS_STAT_INFO N RMS: 3.916 ppm Count: 87 Average Difference: -0.515 +/- 3.905 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 100 Average Difference: 0.031 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.962 ppm Count: 87 Average Difference: 2.613 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 3.034 ppm Count: 71 Average Difference: 2.655 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 89 Average Difference: -0.142 +/- 0.666 ppm