For BMRB entry 25905: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.370 0.109 RESID 2 (S): CA 58.201 58.201 58.664 -0.463 RESID 2 (S): CB 63.944 63.944 63.209 0.735 RESID 3 (K): N 122.735 122.735 120.278 2.457 RESID 3 (K): HA 4.302 4.302 4.497 -0.195 RESID 3 (K): CA 56.824 56.824 56.672 0.152 RESID 3 (K): CB 33.020 33.020 33.876 -0.856 RESID 3 (K): H 8.372 8.372 8.403 -0.031 RESID 4 (N): N 120.046 120.046 117.745 2.301 RESID 4 (N): HA 4.649 4.649 4.817 -0.168 RESID 4 (N): CA 53.347 53.347 53.285 0.062 RESID 4 (N): CB 38.932 38.932 39.989 -1.057 RESID 4 (N): H 8.602 8.602 7.948 0.654 RESID 5 (E): N 121.760 121.760 120.786 0.974 RESID 5 (E): HA 4.242 4.242 4.068 0.174 RESID 5 (E): CA 56.936 56.936 57.927 -0.991 RESID 5 (E): CB 30.339 30.339 29.965 0.374 RESID 5 (E): H 8.438 8.438 8.674 -0.236 RESID 6 (R): N 120.975 120.975 117.009 3.966 RESID 6 (R): HA 4.288 4.288 4.386 -0.098 RESID 6 (R): CA 56.283 56.283 56.240 0.043 RESID 6 (R): CB 30.593 30.593 31.520 -0.927 RESID 6 (R): H 8.356 8.356 7.626 0.730 RESID 7 (D): N 121.521 121.521 125.564 -4.043 RESID 7 (D): HA 4.654 4.654 4.871 -0.217 RESID 7 (D): CA 54.654 54.654 53.328 1.326 RESID 7 (D): CB 41.219 41.219 41.404 -0.185 RESID 7 (D): H 8.388 8.388 9.049 -0.661 RESID 8 (T): N 113.888 113.888 108.959 4.929 RESID 8 (T): HA 4.436 4.436 4.039 0.397 RESID 8 (T): CA 61.387 61.387 63.190 -1.803 RESID 8 (T): CB 69.623 69.623 68.365 1.258 RESID 8 (T): H 8.148 8.148 7.985 0.163 RESID 9 (S): N 117.862 117.862 114.382 3.480 RESID 9 (S): HA 4.482 4.482 4.741 -0.259 RESID 9 (S): CA 59.079 59.079 58.410 0.669 RESID 9 (S): CB 64.154 64.154 64.464 -0.310 RESID 9 (S): H 8.400 8.400 7.922 0.478 RESID 10 (F): N 124.125 124.125 122.047 2.078 RESID 10 (F): CA 55.526 55.526 56.531 -1.005 RESID 10 (F): CB 41.210 41.210 40.398 0.812 RESID 10 (F): H 8.319 8.319 7.915 0.404 RESID 11 (N): HA 4.617 4.617 4.525 0.092 RESID 11 (N): CA 50.779 50.779 51.270 -0.491 RESID 11 (N): CB 37.108 37.108 38.240 -1.132 RESID 12 (K): N 125.928 125.928 124.150 1.778 RESID 12 (K): HA 2.998 2.998 3.427 -0.429 RESID 12 (K): CA 60.936 60.936 59.253 1.683 RESID 12 (K): CB 32.665 32.665 32.156 0.509 RESID 12 (K): H 7.891 7.891 7.076 0.815 RESID 13 (N): N 115.119 115.119 115.989 -0.870 RESID 13 (N): HA 4.298 4.298 4.392 -0.094 RESID 13 (N): CA 56.575 56.575 56.253 0.322 RESID 13 (N): CB 37.894 37.894 37.964 -0.070 RESID 13 (N): H 8.658 8.658 8.349 0.309 RESID 14 (G): N 108.366 108.366 107.687 0.679 RESID 14 (G): CA 47.721 47.721 47.184 0.537 RESID 14 (G): H 7.767 7.767 7.863 -0.096 RESID 15 (C): N 120.383 120.383 121.241 -0.858 RESID 15 (C): HA 4.231 4.231 4.340 -0.109 RESID 15 (C): CA 65.697 65.697 61.978 3.719 RESID 15 (C): CB 26.602 26.602 26.493 0.109 RESID 15 (C): H 8.323 8.323 7.446 0.877 RESID 16 (L): N 120.420 120.420 122.668 -2.248 RESID 16 (L): HA 4.074 4.074 4.161 -0.087 RESID 16 (L): CA 58.346 58.346 58.448 -0.102 RESID 16 (L): CB 41.010 41.010 42.008 -0.998 RESID 16 (L): H 8.126 8.126 8.216 -0.090 RESID 17 (V): N 123.733 123.733 116.802 6.931 RESID 17 (V): HA 3.647 3.647 3.613 0.034 RESID 17 (V): CA 66.885 66.885 66.119 0.766 RESID 17 (V): CB 31.753 31.753 30.885 0.868 RESID 17 (V): H 8.360 8.360 8.145 0.215 RESID 18 (F): N 121.885 121.885 122.560 -0.675 RESID 18 (F): HA 4.474 4.474 4.066 0.408 RESID 18 (F): CA 59.090 59.090 62.169 -3.079 RESID 18 (F): CB 39.585 39.585 39.308 0.277 RESID 18 (F): H 8.552 8.552 8.145 0.407 RESID 19 (V): N 116.866 116.866 116.944 -0.078 RESID 19 (V): HA 3.264 3.264 3.261 0.003 RESID 19 (V): CA 67.236 67.236 65.288 1.948 RESID 19 (V): CB 31.439 31.439 29.831 1.608 RESID 19 (V): H 8.150 8.150 8.340 -0.190 RESID 20 (S): N 116.718 116.718 115.978 0.740 RESID 20 (S): HA 4.155 4.155 4.297 -0.142 RESID 20 (S): CA 62.654 62.654 61.874 0.779 RESID 20 (S): H 8.154 8.154 8.016 0.138 RESID 21 (R): N 122.066 122.066 120.532 1.534 RESID 21 (R): HA 4.197 4.197 4.209 -0.012 RESID 21 (R): CA 58.669 58.669 58.152 0.517 RESID 21 (R): CB 29.901 29.901 29.523 0.377 RESID 21 (R): H 8.517 8.517 7.854 0.663 RESID 22 (L): N 120.129 120.129 121.366 -1.237 RESID 22 (L): HA 3.757 3.757 4.020 -0.263 RESID 22 (L): CA 57.837 57.837 58.246 -0.409 RESID 22 (L): CB 42.262 42.262 41.511 0.751 RESID 22 (L): H 7.962 7.962 8.171 -0.209 RESID 23 (W): N 119.889 119.889 117.913 1.976 RESID 23 (W): HA 3.622 3.622 4.464 -0.842 RESID 23 (W): CA 61.889 61.889 59.715 2.174 RESID 23 (W): CB 28.090 28.090 28.365 -0.275 RESID 23 (W): H 8.846 8.846 7.995 0.851 RESID 24 (D): N 118.120 118.120 118.528 -0.408 RESID 24 (D): HA 4.551 4.551 4.330 0.221 RESID 24 (D): CA 56.694 56.694 57.493 -0.799 RESID 24 (D): CB 40.935 40.935 41.069 -0.134 RESID 24 (D): H 7.946 7.946 7.391 0.555 RESID 25 (L): N 120.219 120.219 119.593 0.626 RESID 25 (L): HA 4.169 4.169 3.776 0.393 RESID 25 (L): CA 56.130 56.130 56.794 -0.664 RESID 25 (L): CB 42.779 42.779 42.622 0.157 RESID 25 (L): H 7.779 7.779 7.690 0.089 RESID 26 (D): N 118.912 118.912 119.423 -0.511 RESID 26 (D): HA 4.832 4.832 4.562 0.270 RESID 26 (D): CA 51.875 51.875 55.071 -3.196 RESID 26 (D): CB 39.658 39.658 39.851 -0.193 RESID 26 (D): H 7.576 7.576 8.095 -0.519 RESID 27 (K): N 126.220 126.220 124.715 1.505 RESID 27 (K): CA 58.093 58.093 58.995 -0.902 RESID 27 (K): CB 32.293 32.293 32.483 -0.190 RESID 27 (K): H 7.874 7.874 8.145 -0.271 RESID 28 (L): HA 4.109 4.109 4.206 -0.097 RESID 28 (L): CA 55.009 55.009 55.616 -0.607 RESID 28 (L): CB 41.765 41.765 42.689 -0.924 RESID 29 (G): N 110.548 110.548 106.921 3.627 RESID 29 (G): CA 45.767 45.767 44.984 0.783 RESID 29 (G): H 7.291 7.291 7.753 -0.462 RESID 30 (M): N 121.581 121.581 118.374 3.207 RESID 30 (M): HA 3.665 3.665 4.252 -0.587 RESID 30 (M): CA 57.567 57.567 56.347 1.220 RESID 30 (M): CB 31.869 31.869 32.036 -0.167 RESID 30 (M): H 8.457 8.457 8.634 -0.177 RESID 31 (F): N 123.012 123.012 120.755 2.257 RESID 31 (F): HA 4.970 4.970 4.277 0.693 RESID 31 (F): CA 56.453 56.453 57.844 -1.391 RESID 31 (F): CB 39.376 39.376 39.451 -0.075 RESID 31 (F): H 10.538 10.538 8.157 2.381 RESID 32 (H): N 117.612 117.612 122.122 -4.510 RESID 32 (H): HA 3.708 3.708 4.607 -0.899 RESID 32 (H): CA 57.674 57.674 54.732 2.942 RESID 32 (H): CB 31.586 31.586 28.792 2.794 RESID 32 (H): H 6.500 6.500 7.718 -1.218 RESID 33 (H): N 114.240 114.240 117.440 -3.200 RESID 33 (H): CB 42.106 42.106 29.935 12.171 RESID 33 (H): H 8.256 8.256 7.021 1.235 RESID 34 (P): HA 4.334 4.334 4.488 -0.154 RESID 34 (P): CA 62.692 62.692 62.901 -0.208 RESID 34 (P): CB 31.967 31.967 32.536 -0.569 RESID 35 (V): N 124.101 124.101 121.884 2.217 RESID 35 (V): HA 3.621 3.621 4.197 -0.576 RESID 35 (V): CA 62.897 62.897 61.892 1.005 RESID 35 (V): CB 32.334 32.334 32.864 -0.530 RESID 35 (V): H 8.429 8.429 8.206 0.223 RESID 36 (S): N 122.295 122.295 121.818 0.477 RESID 36 (S): HA 4.477 4.477 4.424 0.053 RESID 36 (S): CA 56.878 56.878 57.657 -0.779 RESID 36 (S): CB 63.981 63.981 64.350 -0.370 RESID 36 (S): H 8.665 8.665 8.285 0.380 RESID 37 (A): N 130.225 130.225 128.326 1.899 RESID 37 (A): HA 4.103 4.103 4.162 -0.059 RESID 37 (A): CA 53.958 53.958 54.173 -0.215 RESID 37 (A): CB 18.481 18.481 18.474 0.007 RESID 37 (A): H 8.926 8.926 8.723 0.203 RESID 38 (E): N 115.484 115.484 117.958 -2.474 RESID 38 (E): HA 3.979 3.979 4.050 -0.071 RESID 38 (E): CA 58.258 58.258 58.765 -0.507 RESID 38 (E): CB 29.716 29.716 29.238 0.478 RESID 38 (E): H 7.994 7.994 8.658 -0.664 RESID 39 (E): N 118.196 118.196 116.686 1.510 RESID 39 (E): CA 57.582 57.582 57.111 0.471 RESID 39 (E): CB 30.764 30.764 30.822 -0.058 RESID 39 (E): H 7.381 7.381 7.798 -0.417 RESID 40 (L): N 118.767 118.767 121.630 -2.863 RESID 40 (L): CA 52.073 52.073 51.625 0.448 RESID 40 (L): CB 39.898 39.898 41.525 -1.627 RESID 40 (L): H 7.585 7.585 7.984 -0.399 RESID 41 (P): HA 4.597 4.597 4.592 0.005 RESID 41 (P): CA 65.028 65.028 64.549 0.479 RESID 41 (P): CB 32.122 32.122 31.907 0.215 RESID 42 (D): N 114.709 114.709 115.915 -1.206 RESID 42 (D): HA 4.624 4.624 4.670 -0.046 RESID 42 (D): CA 53.883 53.883 52.067 1.816 RESID 42 (D): CB 40.776 40.776 39.507 1.269 RESID 42 (D): H 8.361 8.361 8.472 -0.111 RESID 43 (Y): N 124.466 124.466 120.444 4.022 RESID 43 (Y): HA 3.720 3.720 3.972 -0.252 RESID 43 (Y): CA 62.349 62.349 61.578 0.771 RESID 43 (Y): CB 39.263 39.263 36.890 2.373 RESID 43 (Y): H 7.871 7.871 7.808 0.063 RESID 44 (H): N 114.631 114.631 116.805 -2.174 RESID 44 (H): HA 4.427 4.427 3.993 0.434 RESID 44 (H): CA 58.183 58.183 59.725 -1.542 RESID 44 (H): CB 29.253 29.253 29.247 0.006 RESID 44 (H): H 8.703 8.703 7.730 0.973 RESID 45 (T): N 113.031 113.031 115.132 -2.101 RESID 45 (T): HA 4.107 4.107 4.177 -0.070 RESID 45 (T): CA 63.732 63.732 65.538 -1.806 RESID 45 (T): CB 69.078 69.078 69.239 -0.161 RESID 45 (T): H 7.446 7.446 7.720 -0.274 RESID 46 (V): N 120.501 120.501 121.895 -1.394 RESID 46 (V): HA 3.906 3.906 4.033 -0.127 RESID 46 (V): CA 64.057 64.057 65.830 -1.773 RESID 46 (V): CB 33.782 33.782 32.559 1.223 RESID 46 (V): H 7.244 7.244 8.323 -1.079 RESID 47 (I): N 121.637 121.637 115.763 5.874 RESID 47 (I): HA 3.982 3.982 4.310 -0.328 RESID 47 (I): CA 57.437 57.437 58.312 -0.875 RESID 47 (I): CB 35.105 35.105 35.993 -0.888 RESID 47 (I): H 8.033 8.033 7.957 0.076 RESID 48 (K): N 124.243 124.243 123.339 0.904 RESID 48 (K): HA 4.156 4.156 4.154 0.002 RESID 48 (K): CA 57.000 57.000 58.622 -1.622 RESID 48 (K): CB 32.759 32.759 32.750 0.009 RESID 48 (K): H 7.967 7.967 8.231 -0.264 RESID 49 (R): N 118.590 118.590 118.452 0.138 RESID 49 (R): HA 4.754 4.754 4.718 0.036 RESID 49 (R): CA 53.323 53.323 53.085 0.238 RESID 49 (R): CB 30.631 30.631 31.006 -0.376 RESID 49 (R): H 8.246 8.246 8.084 0.162 RESID 50 (P): HA 4.126 4.126 4.544 -0.418 RESID 50 (P): CA 63.013 63.013 62.387 0.626 RESID 50 (P): CB 32.758 32.758 32.577 0.181 RESID 51 (V): N 120.644 120.644 120.051 0.593 RESID 51 (V): HA 4.327 4.327 4.357 -0.030 RESID 51 (V): CA 62.587 62.587 60.309 2.278 RESID 51 (V): CB 34.832 34.832 33.948 0.884 RESID 51 (V): H 8.260 8.260 8.268 -0.008 RESID 52 (D): N 121.640 121.640 126.110 -4.470 RESID 52 (D): HA 4.831 4.831 4.947 -0.116 RESID 52 (D): CA 53.352 53.352 52.630 0.722 RESID 52 (D): CB 44.185 44.185 44.330 -0.144 RESID 52 (D): H 7.311 7.311 8.310 -0.999 RESID 53 (L): N 117.277 117.277 123.593 -6.316 RESID 53 (L): HA 6.614 6.614 4.041 2.573 RESID 53 (L): CA 58.591 58.591 58.035 0.556 RESID 53 (L): CB 43.312 43.312 41.754 1.558 RESID 53 (L): H 9.198 9.198 8.442 0.756 RESID 54 (S): N 118.173 118.173 114.271 3.902 RESID 54 (S): CA 63.185 63.185 61.269 1.916 RESID 54 (S): H 8.602 8.602 8.774 -0.172 RESID 55 (S): HA 4.308 4.308 4.267 0.041 RESID 55 (S): CA 61.996 61.996 61.950 0.046 RESID 55 (S): CB 62.179 62.179 62.986 -0.807 RESID 56 (I): N 125.099 125.099 121.811 3.288 RESID 56 (I): HA 4.300 4.300 3.816 0.484 RESID 56 (I): CA 65.420 65.420 63.401 2.019 RESID 56 (I): CB 38.715 38.715 37.030 1.685 RESID 56 (I): H 8.219 8.219 8.504 -0.285 RESID 57 (R): N 120.283 120.283 119.722 0.561 RESID 57 (R): HA 3.810 3.810 4.016 -0.206 RESID 57 (R): CA 60.960 60.960 59.127 1.833 RESID 57 (R): CB 30.303 30.303 29.183 1.120 RESID 57 (R): H 8.444 8.444 8.546 -0.102 RESID 58 (D): N 117.502 117.502 118.784 -1.282 RESID 58 (D): HA 4.365 4.365 4.485 -0.120 RESID 58 (D): CA 57.577 57.577 57.043 0.534 RESID 58 (D): CB 41.510 41.510 40.563 0.947 RESID 58 (D): H 8.278 8.278 8.018 0.260 RESID 59 (G): N 106.787 106.787 108.909 -2.122 RESID 59 (G): CA 47.719 47.719 47.192 0.527 RESID 59 (G): H 8.211 8.211 7.826 0.385 RESID 60 (I): N 122.919 122.919 121.683 1.236 RESID 60 (I): HA 4.107 4.107 3.824 0.283 RESID 60 (I): CA 66.269 66.269 64.791 1.478 RESID 60 (I): CB 38.276 38.276 37.995 0.281 RESID 60 (I): H 8.754 8.754 8.153 0.601 RESID 61 (E): N 118.586 118.586 118.898 -0.312 RESID 61 (E): HA 4.053 4.053 3.953 0.101 RESID 61 (E): CA 59.736 59.736 58.838 0.898 RESID 61 (E): CB 29.789 29.789 29.299 0.490 RESID 61 (E): H 8.312 8.312 7.719 0.593 RESID 62 (K): N 116.410 116.410 116.810 -0.400 RESID 62 (K): HA 4.265 4.265 4.190 0.075 RESID 62 (K): CA 56.972 56.972 56.147 0.825 RESID 62 (K): CB 33.448 33.448 33.087 0.361 RESID 62 (K): H 8.386 8.386 7.961 0.425 RESID 63 (G): N 108.369 108.369 107.206 1.163 RESID 63 (G): CA 46.529 46.529 44.590 1.939 RESID 63 (G): H 7.794 7.794 7.840 -0.046 RESID 64 (T): N 112.951 112.951 115.217 -2.266 RESID 64 (T): HA 3.852 3.852 3.795 0.057 RESID 64 (T): CA 63.448 63.448 64.823 -1.375 RESID 64 (T): CB 68.247 68.247 68.984 -0.737 RESID 64 (T): H 8.541 8.541 8.039 0.502 RESID 65 (Y): N 118.411 118.411 118.520 -0.109 RESID 65 (Y): HA 4.500 4.500 4.315 0.185 RESID 65 (Y): CA 57.596 57.596 57.373 0.223 RESID 65 (Y): CB 40.730 40.730 38.064 2.666 RESID 65 (Y): H 7.191 7.191 7.170 0.022 RESID 66 (A): N 123.133 123.133 120.075 3.058 RESID 66 (A): HA 3.917 3.917 4.618 -0.701 RESID 66 (A): CA 52.734 52.734 52.627 0.107 RESID 66 (A): CB 20.379 20.379 20.679 -0.300 RESID 66 (A): H 9.032 9.032 8.583 0.449 RESID 67 (T): N 103.589 103.589 111.004 -7.415 RESID 67 (T): HA 4.839 4.839 4.533 0.306 RESID 67 (T): CA 60.855 60.855 61.948 -1.093 RESID 67 (T): CB 73.682 73.682 70.076 3.606 RESID 67 (T): H 7.363 7.363 7.656 -0.293 RESID 68 (D): N 122.642 122.642 121.815 0.827 RESID 68 (D): HA 4.411 4.411 4.299 0.112 RESID 68 (D): CA 57.405 57.405 57.040 0.365 RESID 68 (D): CB 41.087 41.087 40.165 0.922 RESID 68 (D): H 8.856 8.856 8.732 0.124 RESID 69 (V): N 120.437 120.437 121.173 -0.736 RESID 69 (V): HA 3.475 3.475 3.875 -0.400 RESID 69 (V): CA 66.100 66.100 65.997 0.103 RESID 69 (V): CB 31.814 31.814 31.025 0.789 RESID 69 (V): H 7.926 7.926 8.047 -0.121 RESID 70 (D): N 120.353 120.353 119.668 0.685 RESID 70 (D): HA 4.503 4.503 4.472 0.031 RESID 70 (D): CA 58.077 58.077 57.753 0.324 RESID 70 (D): CB 41.656 41.656 40.508 1.148 RESID 70 (D): H 7.752 7.752 8.382 -0.630 RESID 71 (V): N 120.008 120.008 119.880 0.128 RESID 71 (V): HA 3.011 3.011 3.713 -0.702 RESID 71 (V): CA 66.773 66.773 66.226 0.547 RESID 71 (V): CB 31.227 31.227 31.405 -0.178 RESID 71 (V): H 6.981 6.981 8.056 -1.075 RESID 72 (Q): N 118.564 118.564 120.023 -1.459 RESID 72 (Q): HA 3.824 3.824 4.012 -0.188 RESID 72 (Q): CA 60.831 60.831 59.377 1.454 RESID 72 (Q): CB 29.890 29.890 28.424 1.466 RESID 72 (Q): H 7.853 7.853 8.263 -0.410 RESID 73 (N): N 117.665 117.665 118.404 -0.739 RESID 73 (N): HA 4.595 4.595 4.402 0.193 RESID 73 (N): CA 55.341 55.341 56.095 -0.754 RESID 73 (N): CB 37.472 37.472 37.681 -0.209 RESID 73 (N): H 9.084 9.084 8.235 0.849 RESID 74 (D): N 124.148 124.148 120.963 3.185 RESID 74 (D): HA 4.845 4.845 4.441 0.404 RESID 74 (D): CA 57.394 57.394 57.153 0.241 RESID 74 (D): CB 39.400 39.400 40.839 -1.439 RESID 74 (D): H 7.745 7.745 8.136 -0.391 RESID 75 (V): N 121.980 121.980 119.209 2.771 RESID 75 (V): HA 3.258 3.258 3.737 -0.479 RESID 75 (V): CA 67.125 67.125 66.839 0.286 RESID 75 (V): CB 31.047 31.047 31.513 -0.466 RESID 75 (V): H 7.963 7.963 8.095 -0.132 RESID 76 (A): N 121.703 121.703 122.701 -0.998 RESID 76 (A): HA 3.449 3.449 3.878 -0.429 RESID 76 (A): CB 18.165 18.165 18.182 -0.017 RESID 76 (A): H 8.502 8.502 8.297 0.205 RESID 77 (R): N 119.928 119.928 119.365 0.563 RESID 77 (R): CA 58.957 58.957 59.248 -0.291 RESID 77 (R): CB 30.553 30.553 30.322 0.231 RESID 77 (R): H 7.919 7.919 8.035 -0.116 RESID 78 (M): N 120.866 120.866 117.809 3.057 RESID 78 (M): HA 3.692 3.692 4.222 -0.530 RESID 78 (M): CA 59.481 59.481 58.913 0.569 RESID 78 (M): CB 33.917 33.917 32.445 1.472 RESID 78 (M): H 8.166 8.166 8.110 0.056 RESID 79 (I): N 120.889 120.889 120.007 0.882 RESID 79 (I): HA 3.455 3.455 3.482 -0.027 RESID 79 (I): CA 66.144 66.144 65.433 0.711 RESID 79 (I): CB 38.638 38.638 37.290 1.348 RESID 79 (I): H 7.837 7.837 8.315 -0.478 RESID 80 (T): N 117.486 117.486 116.647 0.839 RESID 80 (T): HA 4.222 4.222 3.900 0.322 RESID 80 (T): CA 67.350 67.350 67.362 -0.012 RESID 80 (T): CB 68.820 68.820 68.316 0.504 RESID 80 (T): H 8.586 8.586 8.263 0.323 RESID 81 (N): N 119.977 119.977 120.832 -0.855 RESID 81 (N): HA 4.285 4.285 4.514 -0.229 RESID 81 (N): CA 55.398 55.398 56.055 -0.657 RESID 81 (N): CB 37.743 37.743 38.275 -0.532 RESID 81 (N): H 8.997 8.997 8.174 0.823 RESID 82 (A): N 120.346 120.346 122.735 -2.389 RESID 82 (A): HA 3.892 3.892 4.208 -0.316 RESID 82 (A): CA 55.178 55.178 55.054 0.124 RESID 82 (A): CB 18.984 18.984 18.338 0.646 RESID 82 (A): H 7.204 7.204 8.082 -0.878 RESID 83 (L): N 119.805 119.805 119.096 0.709 RESID 83 (L): HA 4.173 4.173 4.017 0.156 RESID 83 (L): CA 56.799 56.799 57.979 -1.180 RESID 83 (L): CB 41.423 41.423 42.044 -0.621 RESID 83 (L): H 7.918 7.918 8.237 -0.319 RESID 84 (E): N 117.889 117.889 119.118 -1.229 RESID 84 (E): HA 4.210 4.210 4.040 0.170 RESID 84 (E): CA 57.965 57.965 59.218 -1.253 RESID 84 (E): CB 30.087 30.087 29.745 0.342 RESID 84 (E): H 8.031 8.031 7.943 0.088 RESID 85 (Y): N 116.330 116.330 119.154 -2.824 RESID 85 (Y): HA 4.181 4.181 4.468 -0.287 RESID 85 (Y): CA 61.138 61.138 59.741 1.397 RESID 85 (Y): CB 40.665 40.665 39.272 1.393 RESID 85 (Y): H 8.179 8.179 7.845 0.334 RESID 86 (N): N 113.714 113.714 117.747 -4.033 RESID 86 (N): HA 4.457 4.457 4.363 0.094 RESID 86 (N): CA 53.712 53.712 52.590 1.122 RESID 86 (N): CB 41.230 41.230 38.629 2.601 RESID 86 (N): H 7.411 7.411 8.165 -0.754 RESID 87 (A): N 122.163 122.163 121.991 0.172 RESID 87 (A): HA 4.080 4.080 4.019 0.061 RESID 87 (A): CA 51.768 51.768 52.742 -0.974 RESID 87 (A): CB 19.004 19.004 18.105 0.899 RESID 87 (A): H 8.665 8.665 7.441 1.224 RESID 88 (K): N 124.465 124.465 124.951 -0.486 RESID 88 (K): HA 2.170 2.170 4.283 -2.113 RESID 88 (K): CA 58.137 58.137 56.512 1.625 RESID 88 (K): CB 31.508 31.508 33.986 -2.478 RESID 88 (K): H 8.604 8.604 7.909 0.695 RESID 89 (G): N 111.214 111.214 106.436 4.778 RESID 89 (G): CA 45.256 45.256 44.939 0.317 RESID 89 (G): H 6.965 6.965 8.543 -1.578 RESID 90 (S): N 116.153 116.153 115.954 0.199 RESID 90 (S): HA 4.524 4.524 4.672 -0.148 RESID 90 (S): CA 58.340 58.340 57.346 0.994 RESID 90 (S): CB 66.082 66.082 64.135 1.947 RESID 90 (S): H 8.005 8.005 8.077 -0.072 RESID 91 (T): N 117.085 117.085 116.212 0.873 RESID 91 (T): HA 3.892 3.892 4.238 -0.346 RESID 91 (T): CA 65.645 65.645 65.177 0.468 RESID 91 (T): CB 67.919 67.919 68.896 -0.977 RESID 91 (T): H 8.945 8.945 8.882 0.063 RESID 92 (W): N 121.387 121.387 121.153 0.234 RESID 92 (W): HA 4.266 4.266 4.423 -0.157 RESID 92 (W): CA 60.153 60.153 59.715 0.438 RESID 92 (W): CB 28.800 28.800 29.127 -0.327 RESID 92 (W): H 7.834 7.834 8.389 -0.555 RESID 93 (Y): N 120.162 120.162 120.764 -0.602 RESID 93 (Y): HA 3.729 3.729 4.150 -0.421 RESID 93 (Y): CA 62.268 62.268 61.036 1.232 RESID 93 (Y): CB 40.168 40.168 38.042 2.126 RESID 93 (Y): H 7.640 7.640 7.660 -0.020 RESID 94 (Q): N 116.090 116.090 118.068 -1.978 RESID 94 (Q): HA 4.031 4.031 3.659 0.372 RESID 94 (Q): CA 59.147 59.147 59.111 0.036 RESID 94 (Q): CB 28.710 28.710 28.527 0.183 RESID 94 (Q): H 8.427 8.427 7.700 0.727 RESID 95 (E): N 120.712 120.712 119.645 1.067 RESID 95 (E): HA 4.253 4.253 4.028 0.225 RESID 95 (E): CA 59.384 59.384 58.968 0.416 RESID 95 (E): CB 28.593 28.593 29.143 -0.550 RESID 95 (E): H 8.154 8.154 8.059 0.095 RESID 96 (A): N 122.972 122.972 122.145 0.827 RESID 96 (A): HA 4.071 4.071 4.000 0.071 RESID 96 (A): CA 56.126 56.126 55.236 0.890 RESID 96 (A): CB 17.660 17.660 18.309 -0.649 RESID 96 (A): H 8.293 8.293 8.074 0.219 RESID 97 (M): N 118.331 118.331 117.622 0.709 RESID 97 (M): HA 4.285 4.285 4.147 0.138 RESID 97 (M): CA 57.400 57.400 58.620 -1.220 RESID 97 (M): CB 30.752 30.752 32.416 -1.664 RESID 97 (M): H 8.601 8.601 8.092 0.509 RESID 98 (S): N 116.634 116.634 115.395 1.239 RESID 98 (S): HA 4.311 4.311 4.224 0.087 RESID 98 (S): CA 62.132 62.132 61.709 0.423 RESID 98 (S): H 7.942 7.942 8.209 -0.267 RESID 99 (F): N 123.747 123.747 122.725 1.022 RESID 99 (F): HA 4.128 4.128 4.308 -0.180 RESID 99 (F): CA 61.828 61.828 61.125 0.703 RESID 99 (F): CB 38.295 38.295 38.975 -0.680 RESID 99 (F): H 8.679 8.679 8.556 0.123 RESID 100 (R): N 121.985 121.985 119.538 2.447 RESID 100 (R): HA 4.119 4.119 4.099 0.020 RESID 100 (R): CA 59.997 59.997 59.136 0.861 RESID 100 (R): CB 29.728 29.728 29.754 -0.026 RESID 100 (R): H 8.862 8.862 8.377 0.485 RESID 101 (K): N 115.069 115.069 116.732 -1.663 RESID 101 (K): HA 4.250 4.250 4.148 0.102 RESID 101 (K): CA 58.261 58.261 58.692 -0.431 RESID 101 (K): CB 33.434 33.434 32.451 0.983 RESID 101 (K): H 7.666 7.666 7.447 0.219 RESID 102 (T): N 108.543 108.543 112.359 -3.816 RESID 102 (T): HA 4.633 4.633 4.499 0.134 RESID 102 (T): CA 62.886 62.886 61.465 1.421 RESID 102 (T): CB 71.786 71.786 69.471 2.315 RESID 102 (T): H 7.559 7.559 7.894 -0.335 RESID 103 (Y): N 122.299 122.299 124.191 -1.892 RESID 103 (Y): HA 4.169 4.169 4.164 0.005 RESID 103 (Y): CA 62.414 62.414 62.047 0.367 RESID 103 (Y): CB 36.681 36.681 38.465 -1.784 RESID 103 (Y): H 8.795 8.795 8.161 0.634 RESID 104 (L): N 121.843 121.843 115.466 6.377 RESID 104 (L): HA 3.644 3.644 4.215 -0.571 RESID 104 (L): CA 57.552 57.552 58.157 -0.605 RESID 104 (L): CB 40.322 40.322 41.216 -0.894 RESID 104 (L): H 7.528 7.528 7.374 0.154 RESID 105 (D): N 121.854 121.854 119.815 2.039 RESID 105 (D): HA 4.330 4.330 4.411 -0.081 RESID 105 (D): CA 57.395 57.395 57.158 0.237 RESID 105 (D): CB 40.579 40.579 40.507 0.072 RESID 105 (D): H 7.788 7.788 8.022 -0.234 RESID 106 (L): N 119.721 119.721 117.401 2.320 RESID 106 (L): HA 3.982 3.982 4.190 -0.208 RESID 106 (L): CA 57.700 57.700 56.912 0.788 RESID 106 (L): CB 41.721 41.721 41.405 0.316 RESID 106 (L): H 7.900 7.900 7.946 -0.046 RESID 107 (A): N 125.543 125.543 119.509 6.034 RESID 107 (A): HA 3.016 3.016 4.585 -1.569 RESID 107 (A): CA 55.647 55.647 51.766 3.881 RESID 107 (A): CB 17.073 17.073 19.008 -1.935 RESID 107 (A): H 8.317 8.317 7.281 1.036 RESID 108 (R): N 120.270 120.270 118.332 1.938 RESID 108 (R): HA 3.954 3.954 4.297 -0.343 RESID 108 (R): CA 59.464 59.464 57.581 1.883 RESID 108 (R): CB 29.618 29.618 30.435 -0.817 RESID 108 (R): H 7.682 7.682 7.723 -0.041 RESID 109 (Q): N 119.528 119.528 120.267 -0.739 RESID 109 (Q): HA 3.979 3.979 4.204 -0.225 RESID 109 (Q): CA 58.464 58.464 58.529 -0.065 RESID 109 (Q): CB 28.978 28.978 28.980 -0.002 RESID 109 (Q): H 8.455 8.455 8.242 0.213 RESID 110 (S): N 113.069 113.069 115.123 -2.054 RESID 110 (S): HA 4.335 4.335 4.270 0.065 RESID 110 (S): CA 59.317 59.317 59.469 -0.152 RESID 110 (S): CB 64.083 64.083 63.492 0.591 RESID 110 (S): H 7.394 7.394 8.373 -0.979 N HA C CA CB H RESID 3 (K): 2.457 -0.195 ----- 0.152 -0.856 -0.031 RESID 4 (N): 2.301 -0.168 ----- 0.062 -1.057 0.654 RESID 5 (E): 0.974 0.174 ----- -0.991 0.374 -0.236 RESID 6 (R): 3.966 -0.098 ----- 0.043 -0.927 0.730 RESID 7 (D): -4.043 -0.217 ----- 1.326 -0.185 -0.661 RESID 8 (T): 4.929 0.397 ----- -1.803 1.258 0.163 RESID 9 (S): 3.480 -0.259 ----- 0.669 -0.310 0.478 RESID 10 (F): 2.078 ----- ----- -1.005 0.812 0.404 RESID 11 (N): ----- 0.092 ----- -0.491 -1.132 ----- RESID 12 (K): 1.778 -0.429 ----- 1.683 0.509 0.815 RESID 13 (N): -0.870 -0.094 ----- 0.322 -0.070 0.309 RESID 14 (G): 0.679 ----- ----- 0.537 ----- -0.096 RESID 15 (C): -0.858 -0.109 ----- 3.719 0.109 0.877 RESID 16 (L): -2.248 -0.087 ----- -0.102 -0.998 -0.090 RESID 17 (V): 6.931 0.034 ----- 0.766 0.868 0.215 RESID 18 (F): -0.675 0.408 ----- -3.079 0.277 0.407 RESID 19 (V): -0.078 0.003 ----- 1.948 1.608 -0.190 RESID 20 (S): 0.740 -0.142 ----- 0.779 ----- 0.138 RESID 21 (R): 1.534 -0.012 ----- 0.517 0.377 0.663 RESID 22 (L): -1.237 -0.263 ----- -0.409 0.751 -0.209 RESID 23 (W): 1.976 -0.842 ----- 2.174 -0.275 0.851 RESID 24 (D): -0.408 0.221 ----- -0.799 -0.134 0.555 RESID 25 (L): 0.626 0.393 ----- -0.664 0.157 0.089 RESID 26 (D): -0.511 0.270 ----- -3.196 -0.193 -0.519 RESID 27 (K): 1.505 ----- ----- -0.902 -0.190 -0.271 RESID 28 (L): ----- -0.097 ----- -0.607 -0.924 ----- RESID 29 (G): 3.627 ----- ----- 0.783 ----- -0.462 RESID 30 (M): 3.207 -0.587 ----- 1.220 -0.167 -0.177 RESID 31 (F): 2.257 0.693 ----- -1.391 -0.075 2.381 RESID 32 (H): -4.510 -0.899 ----- 2.942 2.794 -1.218 RESID 33 (H): -3.200 ----- ----- ----- 12.171 1.235 RESID 34 (P): ----- -0.154 ----- -0.208 -0.569 ----- RESID 35 (V): 2.217 -0.576 ----- 1.005 -0.530 0.223 RESID 36 (S): 0.477 0.053 ----- -0.779 -0.370 0.380 RESID 37 (A): 1.899 -0.059 ----- -0.215 0.007 0.203 RESID 38 (E): -2.474 -0.071 ----- -0.507 0.478 -0.664 RESID 39 (E): 1.510 ----- ----- 0.471 -0.058 -0.417 RESID 40 (L): -2.863 ----- ----- 0.448 -1.627 -0.399 RESID 41 (P): ----- 0.005 ----- 0.479 0.215 ----- RESID 42 (D): -1.206 -0.046 ----- 1.816 1.269 -0.111 RESID 43 (Y): 4.022 -0.252 ----- 0.771 2.373 0.063 RESID 44 (H): -2.174 0.434 ----- -1.542 0.006 0.973 RESID 45 (T): -2.101 -0.070 ----- -1.806 -0.161 -0.274 RESID 46 (V): -1.394 -0.127 ----- -1.773 1.223 -1.079 RESID 47 (I): 5.874 -0.328 ----- -0.875 -0.888 0.076 RESID 48 (K): 0.904 0.002 ----- -1.622 0.009 -0.264 RESID 49 (R): 0.138 0.036 ----- 0.238 -0.376 0.162 RESID 50 (P): ----- -0.418 ----- 0.626 0.181 ----- RESID 51 (V): 0.593 -0.030 ----- 2.278 0.884 -0.008 RESID 52 (D): -4.470 -0.116 ----- 0.722 -0.144 -0.999 RESID 53 (L): -6.316 2.573 ----- 0.556 1.558 0.756 RESID 54 (S): 3.902 ----- ----- 1.916 ----- -0.172 RESID 55 (S): ----- 0.041 ----- 0.046 -0.807 ----- RESID 56 (I): 3.288 0.484 ----- 2.019 1.685 -0.285 RESID 57 (R): 0.561 -0.206 ----- 1.833 1.120 -0.102 RESID 58 (D): -1.282 -0.120 ----- 0.534 0.947 0.260 RESID 59 (G): -2.122 ----- ----- 0.527 ----- 0.385 RESID 60 (I): 1.236 0.283 ----- 1.478 0.281 0.601 RESID 61 (E): -0.312 0.101 ----- 0.898 0.490 0.593 RESID 62 (K): -0.400 0.075 ----- 0.825 0.361 0.425 RESID 63 (G): 1.163 ----- ----- 1.939 ----- -0.046 RESID 64 (T): -2.266 0.057 ----- -1.375 -0.737 0.502 RESID 65 (Y): -0.109 0.185 ----- 0.223 2.666 0.022 RESID 66 (A): 3.058 -0.701 ----- 0.107 -0.300 0.449 RESID 67 (T): -7.415 0.306 ----- -1.093 3.606 -0.293 RESID 68 (D): 0.827 0.112 ----- 0.365 0.922 0.124 RESID 69 (V): -0.736 -0.400 ----- 0.103 0.789 -0.121 RESID 70 (D): 0.685 0.031 ----- 0.324 1.148 -0.630 RESID 71 (V): 0.128 -0.702 ----- 0.547 -0.178 -1.075 RESID 72 (Q): -1.459 -0.188 ----- 1.454 1.466 -0.410 RESID 73 (N): -0.739 0.193 ----- -0.754 -0.209 0.849 RESID 74 (D): 3.185 0.404 ----- 0.241 -1.439 -0.391 RESID 75 (V): 2.771 -0.479 ----- 0.286 -0.466 -0.132 RESID 76 (A): -0.998 -0.429 ----- ----- -0.017 0.205 RESID 77 (R): 0.563 ----- ----- -0.291 0.231 -0.116 RESID 78 (M): 3.057 -0.530 ----- 0.569 1.472 0.056 RESID 79 (I): 0.882 -0.027 ----- 0.711 1.348 -0.478 RESID 80 (T): 0.839 0.322 ----- -0.012 0.504 0.323 RESID 81 (N): -0.855 -0.229 ----- -0.657 -0.532 0.823 RESID 82 (A): -2.389 -0.316 ----- 0.124 0.646 -0.878 RESID 83 (L): 0.709 0.156 ----- -1.180 -0.621 -0.319 RESID 84 (E): -1.229 0.170 ----- -1.253 0.342 0.088 RESID 85 (Y): -2.824 -0.287 ----- 1.397 1.393 0.334 RESID 86 (N): -4.033 0.094 ----- 1.122 2.601 -0.754 RESID 87 (A): 0.172 0.061 ----- -0.974 0.899 1.224 RESID 88 (K): -0.486 -2.113 ----- 1.625 -2.478 0.695 RESID 89 (G): 4.778 ----- ----- 0.317 ----- -1.578 RESID 90 (S): 0.199 -0.148 ----- 0.994 1.947 -0.072 RESID 91 (T): 0.873 -0.346 ----- 0.468 -0.977 0.063 RESID 92 (W): 0.234 -0.157 ----- 0.438 -0.327 -0.555 RESID 93 (Y): -0.602 -0.421 ----- 1.232 2.126 -0.020 RESID 94 (Q): -1.978 0.372 ----- 0.036 0.183 0.727 RESID 95 (E): 1.067 0.225 ----- 0.416 -0.550 0.095 RESID 96 (A): 0.827 0.071 ----- 0.890 -0.649 0.219 RESID 97 (M): 0.709 0.138 ----- -1.220 -1.664 0.509 RESID 98 (S): 1.239 0.087 ----- 0.423 ----- -0.267 RESID 99 (F): 1.022 -0.180 ----- 0.703 -0.680 0.123 RESID 100 (R): 2.447 0.020 ----- 0.861 -0.026 0.485 RESID 101 (K): -1.663 0.102 ----- -0.431 0.983 0.219 RESID 102 (T): -3.816 0.134 ----- 1.421 2.315 -0.335 RESID 103 (Y): -1.892 0.005 ----- 0.367 -1.784 0.634 RESID 104 (L): 6.377 -0.571 ----- -0.605 -0.894 0.154 RESID 105 (D): 2.039 -0.081 ----- 0.237 0.072 -0.234 RESID 106 (L): 2.320 -0.208 ----- 0.788 0.316 -0.046 RESID 107 (A): 6.034 -1.569 ----- 3.881 -1.935 1.036 RESID 108 (R): 1.938 -0.343 ----- 1.883 -0.817 -0.041 RESID 109 (Q): -0.739 -0.225 ----- -0.065 -0.002 0.213 RESID 110 (S): -2.054 0.065 ----- -0.152 0.591 -0.979 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 102 Average Difference: -0.370 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 102 Average Difference: 0.059 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 107 Average Difference: -0.283 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 101 Average Difference: -0.338 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 102 Average Difference: -0.074 +/- 0.585 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.572 -0.093 RESID 2 (S): CA 58.201 58.201 58.432 -0.231 RESID 2 (S): CB 63.944 63.944 63.737 0.207 RESID 3 (K): N 122.735 122.735 120.609 2.126 RESID 3 (K): HA 4.302 4.302 4.381 -0.079 RESID 3 (K): CA 56.824 56.824 57.152 -0.328 RESID 3 (K): CB 33.020 33.020 33.535 -0.515 RESID 3 (K): H 8.372 8.372 8.641 -0.269 RESID 4 (N): N 120.046 120.046 115.333 4.713 RESID 4 (N): HA 4.649 4.649 4.884 -0.235 RESID 4 (N): CA 53.347 53.347 52.994 0.353 RESID 4 (N): CB 38.932 38.932 39.811 -0.879 RESID 4 (N): H 8.602 8.602 8.236 0.366 RESID 5 (E): N 121.760 121.760 120.948 0.812 RESID 5 (E): HA 4.242 4.242 4.253 -0.011 RESID 5 (E): CA 56.936 56.936 58.123 -1.187 RESID 5 (E): CB 30.339 30.339 30.241 0.098 RESID 5 (E): H 8.438 8.438 8.656 -0.218 RESID 6 (R): N 120.975 120.975 117.911 3.064 RESID 6 (R): HA 4.288 4.288 4.184 0.104 RESID 6 (R): CA 56.283 56.283 57.367 -1.083 RESID 6 (R): CB 30.593 30.593 30.873 -0.280 RESID 6 (R): H 8.356 8.356 8.120 0.236 RESID 7 (D): N 121.521 121.521 114.041 7.480 RESID 7 (D): HA 4.654 4.654 4.272 0.382 RESID 7 (D): CA 54.654 54.654 54.574 0.080 RESID 7 (D): CB 41.219 41.219 41.560 -0.341 RESID 7 (D): H 8.388 8.388 8.586 -0.198 RESID 8 (T): N 113.888 113.888 112.854 1.034 RESID 8 (T): HA 4.436 4.436 4.453 -0.017 RESID 8 (T): CA 61.387 61.387 62.023 -0.636 RESID 8 (T): CB 69.623 69.623 68.163 1.460 RESID 8 (T): H 8.148 8.148 7.905 0.243 RESID 9 (S): N 117.862 117.862 115.161 2.701 RESID 9 (S): HA 4.482 4.482 4.487 -0.005 RESID 9 (S): CA 59.079 59.079 58.966 0.113 RESID 9 (S): CB 64.154 64.154 64.676 -0.522 RESID 9 (S): H 8.400 8.400 7.773 0.627 RESID 10 (F): N 124.125 124.125 120.773 3.352 RESID 10 (F): CA 55.526 55.526 56.453 -0.927 RESID 10 (F): CB 41.210 41.210 39.380 1.830 RESID 10 (F): H 8.319 8.319 7.766 0.553 RESID 11 (N): HA 4.617 4.617 4.750 -0.133 RESID 11 (N): CA 50.779 50.779 51.375 -0.596 RESID 11 (N): CB 37.108 37.108 39.873 -2.765 RESID 12 (K): N 125.928 125.928 127.526 -1.598 RESID 12 (K): HA 2.998 2.998 3.953 -0.955 RESID 12 (K): CA 60.936 60.936 59.446 1.490 RESID 12 (K): CB 32.665 32.665 32.638 0.027 RESID 12 (K): H 7.891 7.891 8.760 -0.869 RESID 13 (N): N 115.119 115.119 117.335 -2.216 RESID 13 (N): HA 4.298 4.298 4.447 -0.149 RESID 13 (N): CA 56.575 56.575 56.318 0.257 RESID 13 (N): CB 37.894 37.894 38.107 -0.213 RESID 13 (N): H 8.658 8.658 7.970 0.688 RESID 14 (G): N 108.366 108.366 107.841 0.525 RESID 14 (G): CA 47.721 47.721 47.175 0.546 RESID 14 (G): H 7.767 7.767 7.953 -0.186 RESID 15 (C): N 120.383 120.383 121.417 -1.034 RESID 15 (C): HA 4.231 4.231 4.278 -0.047 RESID 15 (C): CA 65.697 65.697 61.372 4.325 RESID 15 (C): CB 26.602 26.602 26.806 -0.204 RESID 15 (C): H 8.323 8.323 7.529 0.794 RESID 16 (L): N 120.420 120.420 122.705 -2.285 RESID 16 (L): HA 4.074 4.074 4.075 -0.001 RESID 16 (L): CA 58.346 58.346 58.561 -0.215 RESID 16 (L): CB 41.010 41.010 42.134 -1.124 RESID 16 (L): H 8.126 8.126 8.054 0.072 RESID 17 (V): N 123.733 123.733 116.397 7.336 RESID 17 (V): HA 3.647 3.647 3.597 0.050 RESID 17 (V): CA 66.885 66.885 66.188 0.697 RESID 17 (V): CB 31.753 31.753 31.409 0.344 RESID 17 (V): H 8.360 8.360 8.115 0.245 RESID 18 (F): N 121.885 121.885 121.632 0.253 RESID 18 (F): HA 4.474 4.474 4.073 0.401 RESID 18 (F): CA 59.090 59.090 62.168 -3.078 RESID 18 (F): CB 39.585 39.585 39.632 -0.047 RESID 18 (F): H 8.552 8.552 8.029 0.523 RESID 19 (V): N 116.866 116.866 116.358 0.508 RESID 19 (V): HA 3.264 3.264 3.599 -0.335 RESID 19 (V): CA 67.236 67.236 66.528 0.708 RESID 19 (V): CB 31.439 31.439 31.075 0.364 RESID 19 (V): H 8.150 8.150 8.514 -0.364 RESID 20 (S): N 116.718 116.718 117.220 -0.502 RESID 20 (S): HA 4.155 4.155 4.040 0.115 RESID 20 (S): CA 62.654 62.654 62.314 0.340 RESID 20 (S): H 8.154 8.154 8.049 0.105 RESID 21 (R): N 122.066 122.066 120.745 1.321 RESID 21 (R): HA 4.197 4.197 3.949 0.248 RESID 21 (R): CA 58.669 58.669 57.923 0.746 RESID 21 (R): CB 29.901 29.901 29.451 0.450 RESID 21 (R): H 8.517 8.517 7.824 0.693 RESID 22 (L): N 120.129 120.129 121.209 -1.080 RESID 22 (L): HA 3.757 3.757 3.981 -0.224 RESID 22 (L): CA 57.837 57.837 58.544 -0.707 RESID 22 (L): CB 42.262 42.262 41.571 0.691 RESID 22 (L): H 7.962 7.962 8.163 -0.201 RESID 23 (W): N 119.889 119.889 118.710 1.179 RESID 23 (W): HA 3.622 3.622 4.317 -0.695 RESID 23 (W): CA 61.889 61.889 61.283 0.606 RESID 23 (W): CB 28.090 28.090 29.017 -0.927 RESID 23 (W): H 8.846 8.846 8.181 0.665 RESID 24 (D): N 118.120 118.120 116.612 1.508 RESID 24 (D): HA 4.551 4.551 4.333 0.218 RESID 24 (D): CA 56.694 56.694 57.237 -0.543 RESID 24 (D): CB 40.935 40.935 41.076 -0.141 RESID 24 (D): H 7.946 7.946 7.287 0.659 RESID 25 (L): N 120.219 120.219 118.724 1.495 RESID 25 (L): HA 4.169 4.169 3.940 0.229 RESID 25 (L): CA 56.130 56.130 56.324 -0.194 RESID 25 (L): CB 42.779 42.779 42.267 0.512 RESID 25 (L): H 7.779 7.779 7.478 0.301 RESID 26 (D): N 118.912 118.912 119.158 -0.246 RESID 26 (D): HA 4.832 4.832 4.460 0.372 RESID 26 (D): CA 51.875 51.875 54.148 -2.273 RESID 26 (D): CB 39.658 39.658 39.034 0.624 RESID 26 (D): H 7.576 7.576 7.946 -0.370 RESID 27 (K): N 126.220 126.220 121.711 4.509 RESID 27 (K): CA 58.093 58.093 57.821 0.272 RESID 27 (K): CB 32.293 32.293 32.495 -0.202 RESID 27 (K): H 7.874 7.874 8.189 -0.315 RESID 28 (L): HA 4.109 4.109 4.146 -0.037 RESID 28 (L): CA 55.009 55.009 56.753 -1.744 RESID 28 (L): CB 41.765 41.765 42.440 -0.674 RESID 29 (G): N 110.548 110.548 106.635 3.913 RESID 29 (G): CA 45.767 45.767 46.249 -0.482 RESID 29 (G): H 7.291 7.291 7.632 -0.341 RESID 30 (M): N 121.581 121.581 121.107 0.474 RESID 30 (M): HA 3.665 3.665 4.732 -1.067 RESID 30 (M): CA 57.567 57.567 54.626 2.941 RESID 30 (M): CB 31.869 31.869 32.525 -0.656 RESID 30 (M): H 8.457 8.457 7.526 0.931 RESID 31 (F): N 123.012 123.012 121.329 1.683 RESID 31 (F): HA 4.970 4.970 4.418 0.552 RESID 31 (F): CA 56.453 56.453 56.754 -0.301 RESID 31 (F): CB 39.376 39.376 39.931 -0.555 RESID 31 (F): H 10.538 10.538 7.985 2.553 RESID 32 (H): N 117.612 117.612 120.606 -2.994 RESID 32 (H): HA 3.708 3.708 4.777 -1.069 RESID 32 (H): CA 57.674 57.674 55.640 2.034 RESID 32 (H): CB 31.586 31.586 28.998 2.588 RESID 32 (H): H 6.500 6.500 8.209 -1.709 RESID 33 (H): N 114.240 114.240 119.614 -5.374 RESID 33 (H): CB 42.106 42.106 31.753 10.353 RESID 33 (H): H 8.256 8.256 7.983 0.273 RESID 34 (P): HA 4.334 4.334 4.682 -0.348 RESID 34 (P): CA 62.692 62.692 62.687 0.005 RESID 34 (P): CB 31.967 31.967 32.464 -0.497 RESID 35 (V): N 124.101 124.101 121.433 2.668 RESID 35 (V): HA 3.621 3.621 3.914 -0.293 RESID 35 (V): CA 62.897 62.897 62.779 0.117 RESID 35 (V): CB 32.334 32.334 31.984 0.350 RESID 35 (V): H 8.429 8.429 8.234 0.195 RESID 36 (S): N 122.295 122.295 120.908 1.387 RESID 36 (S): HA 4.477 4.477 4.392 0.085 RESID 36 (S): CA 56.878 56.878 58.425 -1.547 RESID 36 (S): CB 63.981 63.981 64.378 -0.397 RESID 36 (S): H 8.665 8.665 8.381 0.284 RESID 37 (A): N 130.225 130.225 129.662 0.563 RESID 37 (A): HA 4.103 4.103 4.186 -0.083 RESID 37 (A): CA 53.958 53.958 54.392 -0.434 RESID 37 (A): CB 18.481 18.481 18.514 -0.033 RESID 37 (A): H 8.926 8.926 8.541 0.385 RESID 38 (E): N 115.484 115.484 117.172 -1.688 RESID 38 (E): HA 3.979 3.979 4.081 -0.102 RESID 38 (E): CA 58.258 58.258 58.636 -0.378 RESID 38 (E): CB 29.716 29.716 28.916 0.800 RESID 38 (E): H 7.994 7.994 8.527 -0.533 RESID 39 (E): N 118.196 118.196 117.189 1.007 RESID 39 (E): CA 57.582 57.582 57.259 0.323 RESID 39 (E): CB 30.764 30.764 31.373 -0.609 RESID 39 (E): H 7.381 7.381 7.549 -0.168 RESID 40 (L): N 118.767 118.767 120.377 -1.610 RESID 40 (L): CA 52.073 52.073 51.835 0.238 RESID 40 (L): CB 39.898 39.898 41.592 -1.694 RESID 40 (L): H 7.585 7.585 7.838 -0.253 RESID 41 (P): HA 4.597 4.597 4.506 0.091 RESID 41 (P): CA 65.028 65.028 64.891 0.137 RESID 41 (P): CB 32.122 32.122 31.759 0.363 RESID 42 (D): N 114.709 114.709 117.196 -2.487 RESID 42 (D): HA 4.624 4.624 4.665 -0.041 RESID 42 (D): CA 53.883 53.883 52.329 1.554 RESID 42 (D): CB 40.776 40.776 39.456 1.320 RESID 42 (D): H 8.361 8.361 8.563 -0.202 RESID 43 (Y): N 124.466 124.466 119.536 4.930 RESID 43 (Y): HA 3.720 3.720 4.096 -0.376 RESID 43 (Y): CA 62.349 62.349 61.553 0.796 RESID 43 (Y): CB 39.263 39.263 36.628 2.635 RESID 43 (Y): H 7.871 7.871 7.809 0.062 RESID 44 (H): N 114.631 114.631 118.234 -3.603 RESID 44 (H): HA 4.427 4.427 3.933 0.494 RESID 44 (H): CA 58.183 58.183 59.436 -1.253 RESID 44 (H): CB 29.253 29.253 29.280 -0.028 RESID 44 (H): H 8.703 8.703 8.023 0.680 RESID 45 (T): N 113.031 113.031 111.660 1.371 RESID 45 (T): HA 4.107 4.107 4.163 -0.056 RESID 45 (T): CA 63.732 63.732 64.617 -0.885 RESID 45 (T): CB 69.078 69.078 68.946 0.132 RESID 45 (T): H 7.446 7.446 7.632 -0.186 RESID 46 (V): N 120.501 120.501 120.212 0.289 RESID 46 (V): HA 3.906 3.906 4.033 -0.127 RESID 46 (V): CA 64.057 64.057 63.976 0.081 RESID 46 (V): CB 33.782 33.782 32.933 0.849 RESID 46 (V): H 7.244 7.244 7.624 -0.380 RESID 47 (I): N 121.637 121.637 109.290 12.347 RESID 47 (I): HA 3.982 3.982 4.627 -0.645 RESID 47 (I): CA 57.437 57.437 60.674 -3.237 RESID 47 (I): CB 35.105 35.105 40.404 -5.299 RESID 47 (I): H 8.033 8.033 8.108 -0.075 RESID 48 (K): N 124.243 124.243 119.760 4.483 RESID 48 (K): HA 4.156 4.156 3.341 0.815 RESID 48 (K): CA 57.000 57.000 58.991 -1.991 RESID 48 (K): CB 32.759 32.759 31.020 1.739 RESID 48 (K): H 7.967 7.967 8.295 -0.328 RESID 49 (R): N 118.590 118.590 120.273 -1.683 RESID 49 (R): HA 4.754 4.754 4.755 -0.001 RESID 49 (R): CA 53.323 53.323 53.720 -0.397 RESID 49 (R): CB 30.631 30.631 30.407 0.224 RESID 49 (R): H 8.246 8.246 7.928 0.318 RESID 50 (P): HA 4.126 4.126 4.449 -0.323 RESID 50 (P): CA 63.013 63.013 62.277 0.736 RESID 50 (P): CB 32.758 32.758 32.741 0.017 RESID 51 (V): N 120.644 120.644 118.855 1.789 RESID 51 (V): HA 4.327 4.327 4.399 -0.072 RESID 51 (V): CA 62.587 62.587 61.495 1.092 RESID 51 (V): CB 34.832 34.832 34.982 -0.150 RESID 51 (V): H 8.260 8.260 8.162 0.098 RESID 52 (D): N 121.640 121.640 126.646 -5.006 RESID 52 (D): HA 4.831 4.831 5.061 -0.230 RESID 52 (D): CA 53.352 53.352 53.016 0.336 RESID 52 (D): CB 44.185 44.185 43.876 0.309 RESID 52 (D): H 7.311 7.311 8.301 -0.990 RESID 53 (L): N 117.277 117.277 122.461 -5.184 RESID 53 (L): HA 6.614 6.614 4.320 2.294 RESID 53 (L): CA 58.591 58.591 57.889 0.702 RESID 53 (L): CB 43.312 43.312 42.544 0.768 RESID 53 (L): H 9.198 9.198 8.960 0.238 RESID 54 (S): N 118.173 118.173 114.021 4.152 RESID 54 (S): CA 63.185 63.185 61.767 1.419 RESID 54 (S): H 8.602 8.602 8.445 0.157 RESID 55 (S): HA 4.308 4.308 4.264 0.044 RESID 55 (S): CA 61.996 61.996 61.432 0.564 RESID 55 (S): CB 62.179 62.179 62.683 -0.504 RESID 56 (I): N 125.099 125.099 122.534 2.565 RESID 56 (I): HA 4.300 4.300 3.621 0.679 RESID 56 (I): CA 65.420 65.420 65.281 0.139 RESID 56 (I): CB 38.715 38.715 37.609 1.106 RESID 56 (I): H 8.219 8.219 7.458 0.761 RESID 57 (R): N 120.283 120.283 119.955 0.328 RESID 57 (R): HA 3.810 3.810 3.868 -0.058 RESID 57 (R): CA 60.960 60.960 59.420 1.540 RESID 57 (R): CB 30.303 30.303 29.718 0.585 RESID 57 (R): H 8.444 8.444 7.772 0.672 RESID 58 (D): N 117.502 117.502 118.179 -0.677 RESID 58 (D): HA 4.365 4.365 4.474 -0.109 RESID 58 (D): CA 57.577 57.577 57.058 0.519 RESID 58 (D): CB 41.510 41.510 40.718 0.792 RESID 58 (D): H 8.278 8.278 8.160 0.118 RESID 59 (G): N 106.787 106.787 108.654 -1.867 RESID 59 (G): CA 47.719 47.719 47.036 0.683 RESID 59 (G): H 8.211 8.211 8.263 -0.052 RESID 60 (I): N 122.919 122.919 122.329 0.590 RESID 60 (I): HA 4.107 4.107 3.556 0.551 RESID 60 (I): CA 66.269 66.269 63.383 2.885 RESID 60 (I): CB 38.276 38.276 36.946 1.330 RESID 60 (I): H 8.754 8.754 8.084 0.670 RESID 61 (E): N 118.586 118.586 118.841 -0.255 RESID 61 (E): HA 4.053 4.053 3.991 0.062 RESID 61 (E): CA 59.736 59.736 58.147 1.589 RESID 61 (E): CB 29.789 29.789 29.352 0.438 RESID 61 (E): H 8.312 8.312 7.524 0.788 RESID 62 (K): N 116.410 116.410 116.413 -0.003 RESID 62 (K): HA 4.265 4.265 4.205 0.060 RESID 62 (K): CA 56.972 56.972 56.330 0.642 RESID 62 (K): CB 33.448 33.448 33.111 0.337 RESID 62 (K): H 8.386 8.386 7.759 0.627 RESID 63 (G): N 108.369 108.369 107.788 0.581 RESID 63 (G): CA 46.529 46.529 45.065 1.464 RESID 63 (G): H 7.794 7.794 7.971 -0.177 RESID 64 (T): N 112.951 112.951 115.660 -2.709 RESID 64 (T): HA 3.852 3.852 3.789 0.063 RESID 64 (T): CA 63.448 63.448 66.207 -2.759 RESID 64 (T): CB 68.247 68.247 68.849 -0.602 RESID 64 (T): H 8.541 8.541 8.040 0.501 RESID 65 (Y): N 118.411 118.411 119.799 -1.388 RESID 65 (Y): HA 4.500 4.500 4.372 0.128 RESID 65 (Y): CA 57.596 57.596 58.282 -0.686 RESID 65 (Y): CB 40.730 40.730 37.273 3.457 RESID 65 (Y): H 7.191 7.191 7.853 -0.662 RESID 66 (A): N 123.133 123.133 125.448 -2.315 RESID 66 (A): HA 3.917 3.917 4.393 -0.476 RESID 66 (A): CA 52.734 52.734 53.121 -0.387 RESID 66 (A): CB 20.379 20.379 20.391 -0.012 RESID 66 (A): H 9.032 9.032 8.578 0.454 RESID 67 (T): N 103.589 103.589 106.218 -2.629 RESID 67 (T): HA 4.839 4.839 4.643 0.196 RESID 67 (T): CA 60.855 60.855 60.053 0.802 RESID 67 (T): CB 73.682 73.682 71.284 2.398 RESID 67 (T): H 7.363 7.363 7.322 0.041 RESID 68 (D): N 122.642 122.642 121.241 1.401 RESID 68 (D): HA 4.411 4.411 4.313 0.098 RESID 68 (D): CA 57.405 57.405 57.342 0.063 RESID 68 (D): CB 41.087 41.087 40.507 0.580 RESID 68 (D): H 8.856 8.856 8.657 0.199 RESID 69 (V): N 120.437 120.437 120.251 0.186 RESID 69 (V): HA 3.475 3.475 3.804 -0.329 RESID 69 (V): CA 66.100 66.100 66.285 -0.185 RESID 69 (V): CB 31.814 31.814 31.649 0.165 RESID 69 (V): H 7.926 7.926 7.912 0.014 RESID 70 (D): N 120.353 120.353 119.094 1.259 RESID 70 (D): HA 4.503 4.503 4.478 0.025 RESID 70 (D): CA 58.077 58.077 57.813 0.264 RESID 70 (D): CB 41.656 41.656 40.702 0.954 RESID 70 (D): H 7.752 7.752 8.357 -0.605 RESID 71 (V): N 120.008 120.008 120.430 -0.422 RESID 71 (V): HA 3.011 3.011 3.508 -0.497 RESID 71 (V): CA 66.773 66.773 66.461 0.312 RESID 71 (V): CB 31.227 31.227 31.422 -0.195 RESID 71 (V): H 6.981 6.981 7.976 -0.995 RESID 72 (Q): N 118.564 118.564 120.405 -1.841 RESID 72 (Q): HA 3.824 3.824 3.995 -0.171 RESID 72 (Q): CA 60.831 60.831 59.318 1.513 RESID 72 (Q): CB 29.890 29.890 28.473 1.417 RESID 72 (Q): H 7.853 7.853 8.331 -0.478 RESID 73 (N): N 117.665 117.665 118.386 -0.721 RESID 73 (N): HA 4.595 4.595 4.432 0.163 RESID 73 (N): CA 55.341 55.341 56.366 -1.025 RESID 73 (N): CB 37.472 37.472 38.231 -0.759 RESID 73 (N): H 9.084 9.084 8.121 0.963 RESID 74 (D): N 124.148 124.148 120.575 3.573 RESID 74 (D): HA 4.845 4.845 4.453 0.392 RESID 74 (D): CA 57.394 57.394 57.216 0.178 RESID 74 (D): CB 39.400 39.400 40.897 -1.497 RESID 74 (D): H 7.745 7.745 8.160 -0.415 RESID 75 (V): N 121.980 121.980 119.982 1.998 RESID 75 (V): HA 3.258 3.258 3.785 -0.527 RESID 75 (V): CA 67.125 67.125 67.022 0.103 RESID 75 (V): CB 31.047 31.047 31.883 -0.836 RESID 75 (V): H 7.963 7.963 8.181 -0.218 RESID 76 (A): N 121.703 121.703 122.312 -0.609 RESID 76 (A): HA 3.449 3.449 3.940 -0.491 RESID 76 (A): CB 18.165 18.165 18.195 -0.030 RESID 76 (A): H 8.502 8.502 8.270 0.232 RESID 77 (R): N 119.928 119.928 118.801 1.127 RESID 77 (R): CA 58.957 58.957 58.664 0.293 RESID 77 (R): CB 30.553 30.553 30.065 0.488 RESID 77 (R): H 7.919 7.919 7.997 -0.078 RESID 78 (M): N 120.866 120.866 118.751 2.115 RESID 78 (M): HA 3.692 3.692 4.474 -0.782 RESID 78 (M): CA 59.481 59.481 59.216 0.265 RESID 78 (M): CB 33.917 33.917 32.807 1.110 RESID 78 (M): H 8.166 8.166 8.055 0.111 RESID 79 (I): N 120.889 120.889 116.132 4.757 RESID 79 (I): HA 3.455 3.455 3.490 -0.035 RESID 79 (I): CA 66.144 66.144 65.115 1.029 RESID 79 (I): CB 38.638 38.638 36.698 1.940 RESID 79 (I): H 7.837 7.837 8.331 -0.494 RESID 80 (T): N 117.486 117.486 116.743 0.743 RESID 80 (T): HA 4.222 4.222 3.929 0.293 RESID 80 (T): CA 67.350 67.350 67.354 -0.004 RESID 80 (T): CB 68.820 68.820 68.410 0.410 RESID 80 (T): H 8.586 8.586 8.239 0.347 RESID 81 (N): N 119.977 119.977 120.196 -0.219 RESID 81 (N): HA 4.285 4.285 4.484 -0.199 RESID 81 (N): CA 55.398 55.398 56.457 -1.059 RESID 81 (N): CB 37.743 37.743 38.378 -0.635 RESID 81 (N): H 8.997 8.997 8.283 0.714 RESID 82 (A): N 120.346 120.346 123.277 -2.931 RESID 82 (A): HA 3.892 3.892 4.173 -0.281 RESID 82 (A): CA 55.178 55.178 54.854 0.324 RESID 82 (A): CB 18.984 18.984 18.324 0.660 RESID 82 (A): H 7.204 7.204 8.131 -0.927 RESID 83 (L): N 119.805 119.805 119.043 0.762 RESID 83 (L): HA 4.173 4.173 4.018 0.155 RESID 83 (L): CA 56.799 56.799 57.867 -1.068 RESID 83 (L): CB 41.423 41.423 42.092 -0.669 RESID 83 (L): H 7.918 7.918 8.235 -0.317 RESID 84 (E): N 117.889 117.889 119.314 -1.425 RESID 84 (E): HA 4.210 4.210 4.075 0.135 RESID 84 (E): CA 57.965 57.965 59.293 -1.328 RESID 84 (E): CB 30.087 30.087 29.641 0.446 RESID 84 (E): H 8.031 8.031 8.039 -0.008 RESID 85 (Y): N 116.330 116.330 119.246 -2.916 RESID 85 (Y): HA 4.181 4.181 4.517 -0.336 RESID 85 (Y): CA 61.138 61.138 60.261 0.877 RESID 85 (Y): CB 40.665 40.665 39.530 1.135 RESID 85 (Y): H 8.179 8.179 7.897 0.282 RESID 86 (N): N 113.714 113.714 117.431 -3.717 RESID 86 (N): HA 4.457 4.457 4.507 -0.050 RESID 86 (N): CA 53.712 53.712 53.849 -0.137 RESID 86 (N): CB 41.230 41.230 38.602 2.628 RESID 86 (N): H 7.411 7.411 8.269 -0.858 RESID 87 (A): N 122.163 122.163 123.383 -1.220 RESID 87 (A): HA 4.080 4.080 4.442 -0.362 RESID 87 (A): CA 51.768 51.768 52.690 -0.921 RESID 87 (A): CB 19.004 19.004 18.078 0.926 RESID 87 (A): H 8.665 8.665 7.418 1.247 RESID 88 (K): N 124.465 124.465 123.783 0.682 RESID 88 (K): HA 2.170 2.170 4.291 -2.121 RESID 88 (K): CA 58.137 58.137 56.781 1.357 RESID 88 (K): CB 31.508 31.508 34.637 -3.129 RESID 88 (K): H 8.604 8.604 8.151 0.453 RESID 89 (G): N 111.214 111.214 110.877 0.337 RESID 89 (G): CA 45.256 45.256 45.098 0.158 RESID 89 (G): H 6.965 6.965 8.583 -1.618 RESID 90 (S): N 116.153 116.153 114.636 1.517 RESID 90 (S): HA 4.524 4.524 4.160 0.364 RESID 90 (S): CA 58.340 58.340 61.506 -3.166 RESID 90 (S): CB 66.082 66.082 61.488 4.594 RESID 90 (S): H 8.005 8.005 8.392 -0.387 RESID 91 (T): N 117.085 117.085 117.617 -0.532 RESID 91 (T): HA 3.892 3.892 4.257 -0.365 RESID 91 (T): CA 65.645 65.645 66.776 -1.131 RESID 91 (T): CB 67.919 67.919 69.082 -1.163 RESID 91 (T): H 8.945 8.945 8.426 0.519 RESID 92 (W): N 121.387 121.387 122.752 -1.365 RESID 92 (W): HA 4.266 4.266 4.311 -0.045 RESID 92 (W): CA 60.153 60.153 60.116 0.037 RESID 92 (W): CB 28.800 28.800 29.367 -0.567 RESID 92 (W): H 7.834 7.834 8.116 -0.282 RESID 93 (Y): N 120.162 120.162 119.629 0.533 RESID 93 (Y): HA 3.729 3.729 4.031 -0.302 RESID 93 (Y): CA 62.268 62.268 61.306 0.963 RESID 93 (Y): CB 40.168 40.168 37.940 2.228 RESID 93 (Y): H 7.640 7.640 8.569 -0.929 RESID 94 (Q): N 116.090 116.090 117.782 -1.692 RESID 94 (Q): HA 4.031 4.031 3.714 0.317 RESID 94 (Q): CA 59.147 59.147 59.107 0.040 RESID 94 (Q): CB 28.710 28.710 28.518 0.192 RESID 94 (Q): H 8.427 8.427 7.704 0.723 RESID 95 (E): N 120.712 120.712 120.181 0.531 RESID 95 (E): HA 4.253 4.253 3.977 0.276 RESID 95 (E): CA 59.384 59.384 59.456 -0.072 RESID 95 (E): CB 28.593 28.593 29.413 -0.820 RESID 95 (E): H 8.154 8.154 7.986 0.168 RESID 96 (A): N 122.972 122.972 122.238 0.734 RESID 96 (A): HA 4.071 4.071 4.050 0.022 RESID 96 (A): CA 56.126 56.126 55.025 1.101 RESID 96 (A): CB 17.660 17.660 18.082 -0.422 RESID 96 (A): H 8.293 8.293 8.107 0.186 RESID 97 (M): N 118.331 118.331 117.612 0.719 RESID 97 (M): HA 4.285 4.285 4.045 0.240 RESID 97 (M): CA 57.400 57.400 58.340 -0.940 RESID 97 (M): CB 30.752 30.752 32.077 -1.325 RESID 97 (M): H 8.601 8.601 8.159 0.442 RESID 98 (S): N 116.634 116.634 115.706 0.928 RESID 98 (S): HA 4.311 4.311 4.110 0.201 RESID 98 (S): CA 62.132 62.132 61.712 0.420 RESID 98 (S): H 7.942 7.942 8.257 -0.315 RESID 99 (F): N 123.747 123.747 121.077 2.670 RESID 99 (F): HA 4.128 4.128 4.263 -0.135 RESID 99 (F): CA 61.828 61.828 60.887 0.941 RESID 99 (F): CB 38.295 38.295 39.286 -0.991 RESID 99 (F): H 8.679 8.679 8.131 0.548 RESID 100 (R): N 121.985 121.985 119.424 2.561 RESID 100 (R): HA 4.119 4.119 4.115 0.004 RESID 100 (R): CA 59.997 59.997 59.375 0.622 RESID 100 (R): CB 29.728 29.728 29.862 -0.134 RESID 100 (R): H 8.862 8.862 8.190 0.672 RESID 101 (K): N 115.069 115.069 115.929 -0.860 RESID 101 (K): HA 4.250 4.250 4.185 0.065 RESID 101 (K): CA 58.261 58.261 58.710 -0.449 RESID 101 (K): CB 33.434 33.434 31.778 1.656 RESID 101 (K): H 7.666 7.666 7.497 0.169 RESID 102 (T): N 108.543 108.543 113.191 -4.648 RESID 102 (T): HA 4.633 4.633 4.483 0.150 RESID 102 (T): CA 62.886 62.886 62.325 0.561 RESID 102 (T): CB 71.786 71.786 70.108 1.678 RESID 102 (T): H 7.559 7.559 7.602 -0.043 RESID 103 (Y): N 122.299 122.299 124.489 -2.190 RESID 103 (Y): HA 4.169 4.169 4.214 -0.045 RESID 103 (Y): CA 62.414 62.414 62.513 -0.099 RESID 103 (Y): CB 36.681 36.681 38.411 -1.730 RESID 103 (Y): H 8.795 8.795 8.203 0.592 RESID 104 (L): N 121.843 121.843 115.928 5.915 RESID 104 (L): HA 3.644 3.644 4.283 -0.639 RESID 104 (L): CA 57.552 57.552 58.092 -0.540 RESID 104 (L): CB 40.322 40.322 41.219 -0.897 RESID 104 (L): H 7.528 7.528 7.455 0.073 RESID 105 (D): N 121.854 121.854 120.480 1.374 RESID 105 (D): HA 4.330 4.330 4.379 -0.049 RESID 105 (D): CA 57.395 57.395 57.664 -0.270 RESID 105 (D): CB 40.579 40.579 40.640 -0.061 RESID 105 (D): H 7.788 7.788 8.122 -0.334 RESID 106 (L): N 119.721 119.721 116.427 3.294 RESID 106 (L): HA 3.982 3.982 4.300 -0.318 RESID 106 (L): CA 57.700 57.700 56.386 1.314 RESID 106 (L): CB 41.721 41.721 41.739 -0.018 RESID 106 (L): H 7.900 7.900 7.869 0.031 RESID 107 (A): N 125.543 125.543 120.421 5.122 RESID 107 (A): HA 3.016 3.016 4.579 -1.563 RESID 107 (A): CA 55.647 55.647 51.695 3.952 RESID 107 (A): CB 17.073 17.073 18.888 -1.815 RESID 107 (A): H 8.317 8.317 7.528 0.789 RESID 108 (R): N 120.270 120.270 118.015 2.255 RESID 108 (R): HA 3.954 3.954 4.318 -0.364 RESID 108 (R): CA 59.464 59.464 57.122 2.342 RESID 108 (R): CB 29.618 29.618 30.178 -0.560 RESID 108 (R): H 7.682 7.682 7.995 -0.313 RESID 109 (Q): N 119.528 119.528 120.680 -1.152 RESID 109 (Q): HA 3.979 3.979 4.153 -0.174 RESID 109 (Q): CA 58.464 58.464 58.288 0.175 RESID 109 (Q): CB 28.978 28.978 29.010 -0.032 RESID 109 (Q): H 8.455 8.455 8.289 0.166 RESID 110 (S): N 113.069 113.069 114.652 -1.583 RESID 110 (S): HA 4.335 4.335 4.340 -0.005 RESID 110 (S): CA 59.317 59.317 59.384 -0.067 RESID 110 (S): CB 64.083 64.083 63.348 0.735 RESID 110 (S): H 7.394 7.394 7.925 -0.531 N HA C CA CB H RESID 3 (K): 2.126 -0.079 ----- -0.328 -0.515 -0.269 RESID 4 (N): 4.713 -0.235 ----- 0.353 -0.879 0.366 RESID 5 (E): 0.812 -0.011 ----- -1.187 0.098 -0.218 RESID 6 (R): 3.064 0.104 ----- -1.083 -0.280 0.236 RESID 7 (D): 7.480 0.382 ----- 0.080 -0.341 -0.198 RESID 8 (T): 1.034 -0.017 ----- -0.636 1.460 0.243 RESID 9 (S): 2.701 -0.005 ----- 0.113 -0.522 0.627 RESID 10 (F): 3.352 ----- ----- -0.927 1.830 0.553 RESID 11 (N): ----- -0.133 ----- -0.596 -2.765 ----- RESID 12 (K): -1.598 -0.955 ----- 1.490 0.027 -0.869 RESID 13 (N): -2.216 -0.149 ----- 0.257 -0.213 0.688 RESID 14 (G): 0.525 ----- ----- 0.546 ----- -0.186 RESID 15 (C): -1.034 -0.047 ----- 4.325 -0.204 0.794 RESID 16 (L): -2.285 -0.001 ----- -0.215 -1.124 0.072 RESID 17 (V): 7.336 0.050 ----- 0.697 0.344 0.245 RESID 18 (F): 0.253 0.401 ----- -3.078 -0.047 0.523 RESID 19 (V): 0.508 -0.335 ----- 0.708 0.364 -0.364 RESID 20 (S): -0.502 0.115 ----- 0.340 ----- 0.105 RESID 21 (R): 1.321 0.248 ----- 0.746 0.450 0.693 RESID 22 (L): -1.080 -0.224 ----- -0.707 0.691 -0.201 RESID 23 (W): 1.179 -0.695 ----- 0.606 -0.927 0.665 RESID 24 (D): 1.508 0.218 ----- -0.543 -0.141 0.659 RESID 25 (L): 1.495 0.229 ----- -0.194 0.512 0.301 RESID 26 (D): -0.246 0.372 ----- -2.273 0.624 -0.370 RESID 27 (K): 4.509 ----- ----- 0.272 -0.202 -0.315 RESID 28 (L): ----- -0.037 ----- -1.744 -0.674 ----- RESID 29 (G): 3.913 ----- ----- -0.482 ----- -0.341 RESID 30 (M): 0.474 -1.067 ----- 2.941 -0.656 0.931 RESID 31 (F): 1.683 0.552 ----- -0.301 -0.555 2.553 RESID 32 (H): -2.994 -1.069 ----- 2.034 2.588 -1.709 RESID 33 (H): -5.374 ----- ----- ----- 10.353 0.273 RESID 34 (P): ----- -0.348 ----- 0.005 -0.497 ----- RESID 35 (V): 2.668 -0.293 ----- 0.117 0.350 0.195 RESID 36 (S): 1.387 0.085 ----- -1.547 -0.397 0.284 RESID 37 (A): 0.563 -0.083 ----- -0.434 -0.033 0.385 RESID 38 (E): -1.688 -0.102 ----- -0.378 0.800 -0.533 RESID 39 (E): 1.007 ----- ----- 0.323 -0.609 -0.168 RESID 40 (L): -1.610 ----- ----- 0.238 -1.694 -0.253 RESID 41 (P): ----- 0.091 ----- 0.137 0.363 ----- RESID 42 (D): -2.487 -0.041 ----- 1.554 1.320 -0.202 RESID 43 (Y): 4.930 -0.376 ----- 0.796 2.635 0.062 RESID 44 (H): -3.603 0.494 ----- -1.253 -0.028 0.680 RESID 45 (T): 1.371 -0.056 ----- -0.885 0.132 -0.186 RESID 46 (V): 0.289 -0.127 ----- 0.081 0.849 -0.380 RESID 47 (I): 12.347 -0.645 ----- -3.237 -5.299 -0.075 RESID 48 (K): 4.483 0.815 ----- -1.991 1.739 -0.328 RESID 49 (R): -1.683 -0.001 ----- -0.397 0.224 0.318 RESID 50 (P): ----- -0.323 ----- 0.736 0.017 ----- RESID 51 (V): 1.789 -0.072 ----- 1.092 -0.150 0.098 RESID 52 (D): -5.006 -0.230 ----- 0.336 0.309 -0.990 RESID 53 (L): -5.184 2.294 ----- 0.702 0.768 0.238 RESID 54 (S): 4.152 ----- ----- 1.419 ----- 0.157 RESID 55 (S): ----- 0.044 ----- 0.564 -0.504 ----- RESID 56 (I): 2.565 0.679 ----- 0.139 1.106 0.761 RESID 57 (R): 0.328 -0.058 ----- 1.540 0.585 0.672 RESID 58 (D): -0.677 -0.109 ----- 0.519 0.792 0.118 RESID 59 (G): -1.867 ----- ----- 0.683 ----- -0.052 RESID 60 (I): 0.590 0.551 ----- 2.885 1.330 0.670 RESID 61 (E): -0.255 0.062 ----- 1.589 0.438 0.788 RESID 62 (K): -0.003 0.060 ----- 0.642 0.337 0.627 RESID 63 (G): 0.581 ----- ----- 1.464 ----- -0.177 RESID 64 (T): -2.709 0.063 ----- -2.759 -0.602 0.501 RESID 65 (Y): -1.388 0.128 ----- -0.686 3.457 -0.662 RESID 66 (A): -2.315 -0.476 ----- -0.387 -0.012 0.454 RESID 67 (T): -2.629 0.196 ----- 0.802 2.398 0.041 RESID 68 (D): 1.401 0.098 ----- 0.063 0.580 0.199 RESID 69 (V): 0.186 -0.329 ----- -0.185 0.165 0.014 RESID 70 (D): 1.259 0.025 ----- 0.264 0.954 -0.605 RESID 71 (V): -0.422 -0.497 ----- 0.312 -0.195 -0.995 RESID 72 (Q): -1.841 -0.171 ----- 1.513 1.417 -0.478 RESID 73 (N): -0.721 0.163 ----- -1.025 -0.759 0.963 RESID 74 (D): 3.573 0.392 ----- 0.178 -1.497 -0.415 RESID 75 (V): 1.998 -0.527 ----- 0.103 -0.836 -0.218 RESID 76 (A): -0.609 -0.491 ----- ----- -0.030 0.232 RESID 77 (R): 1.127 ----- ----- 0.293 0.488 -0.078 RESID 78 (M): 2.115 -0.782 ----- 0.265 1.110 0.111 RESID 79 (I): 4.757 -0.035 ----- 1.029 1.940 -0.494 RESID 80 (T): 0.743 0.293 ----- -0.004 0.410 0.347 RESID 81 (N): -0.219 -0.199 ----- -1.059 -0.635 0.714 RESID 82 (A): -2.931 -0.281 ----- 0.324 0.660 -0.927 RESID 83 (L): 0.762 0.155 ----- -1.068 -0.669 -0.317 RESID 84 (E): -1.425 0.135 ----- -1.328 0.446 -0.008 RESID 85 (Y): -2.916 -0.336 ----- 0.877 1.135 0.282 RESID 86 (N): -3.717 -0.050 ----- -0.137 2.628 -0.858 RESID 87 (A): -1.220 -0.362 ----- -0.921 0.926 1.247 RESID 88 (K): 0.682 -2.121 ----- 1.357 -3.129 0.453 RESID 89 (G): 0.337 ----- ----- 0.158 ----- -1.618 RESID 90 (S): 1.517 0.364 ----- -3.166 4.594 -0.387 RESID 91 (T): -0.532 -0.365 ----- -1.131 -1.163 0.519 RESID 92 (W): -1.365 -0.045 ----- 0.037 -0.567 -0.282 RESID 93 (Y): 0.533 -0.302 ----- 0.963 2.228 -0.929 RESID 94 (Q): -1.692 0.317 ----- 0.040 0.192 0.723 RESID 95 (E): 0.531 0.276 ----- -0.072 -0.820 0.168 RESID 96 (A): 0.734 0.022 ----- 1.101 -0.422 0.186 RESID 97 (M): 0.719 0.240 ----- -0.940 -1.325 0.442 RESID 98 (S): 0.928 0.201 ----- 0.420 ----- -0.315 RESID 99 (F): 2.670 -0.135 ----- 0.941 -0.991 0.548 RESID 100 (R): 2.561 0.004 ----- 0.622 -0.134 0.672 RESID 101 (K): -0.860 0.065 ----- -0.449 1.656 0.169 RESID 102 (T): -4.648 0.150 ----- 0.561 1.678 -0.043 RESID 103 (Y): -2.190 -0.045 ----- -0.099 -1.730 0.592 RESID 104 (L): 5.915 -0.639 ----- -0.540 -0.897 0.073 RESID 105 (D): 1.374 -0.049 ----- -0.270 -0.061 -0.334 RESID 106 (L): 3.294 -0.318 ----- 1.314 -0.018 0.031 RESID 107 (A): 5.122 -1.563 ----- 3.952 -1.815 0.789 RESID 108 (R): 2.255 -0.364 ----- 2.342 -0.560 -0.313 RESID 109 (Q): -1.152 -0.174 ----- 0.175 -0.032 0.166 RESID 110 (S): -1.583 -0.005 ----- -0.067 0.735 -0.531 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 102 Average Difference: -0.546 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.486 ppm Count: 102 Average Difference: 0.065 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 107 Average Difference: -0.113 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.664 ppm Count: 101 Average Difference: -0.250 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 102 Average Difference: -0.079 +/- 0.593 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.533 -0.054 RESID 2 (S): CA 58.201 58.201 58.264 -0.063 RESID 2 (S): CB 63.944 63.944 64.566 -0.622 RESID 3 (K): N 122.735 122.735 121.681 1.054 RESID 3 (K): HA 4.302 4.302 4.101 0.201 RESID 3 (K): CA 56.824 56.824 56.864 -0.040 RESID 3 (K): CB 33.020 33.020 31.051 1.969 RESID 3 (K): H 8.372 8.372 8.454 -0.082 RESID 4 (N): N 120.046 120.046 116.459 3.587 RESID 4 (N): HA 4.649 4.649 4.888 -0.239 RESID 4 (N): CA 53.347 53.347 52.767 0.580 RESID 4 (N): CB 38.932 38.932 41.020 -2.088 RESID 4 (N): H 8.602 8.602 7.932 0.670 RESID 5 (E): N 121.760 121.760 121.018 0.742 RESID 5 (E): HA 4.242 4.242 4.168 0.074 RESID 5 (E): CA 56.936 56.936 58.297 -1.361 RESID 5 (E): CB 30.339 30.339 29.820 0.519 RESID 5 (E): H 8.438 8.438 8.776 -0.338 RESID 6 (R): N 120.975 120.975 119.796 1.179 RESID 6 (R): HA 4.288 4.288 4.236 0.052 RESID 6 (R): CA 56.283 56.283 56.641 -0.358 RESID 6 (R): CB 30.593 30.593 30.964 -0.371 RESID 6 (R): H 8.356 8.356 7.879 0.477 RESID 7 (D): N 121.521 121.521 115.609 5.912 RESID 7 (D): HA 4.654 4.654 4.681 -0.027 RESID 7 (D): CA 54.654 54.654 53.708 0.946 RESID 7 (D): CB 41.219 41.219 42.388 -1.169 RESID 7 (D): H 8.388 8.388 8.503 -0.115 RESID 8 (T): N 113.888 113.888 109.904 3.984 RESID 8 (T): HA 4.436 4.436 4.393 0.043 RESID 8 (T): CA 61.387 61.387 62.339 -0.952 RESID 8 (T): CB 69.623 69.623 69.394 0.229 RESID 8 (T): H 8.148 8.148 7.718 0.430 RESID 9 (S): N 117.862 117.862 116.604 1.258 RESID 9 (S): HA 4.482 4.482 4.782 -0.300 RESID 9 (S): CA 59.079 59.079 57.346 1.733 RESID 9 (S): CB 64.154 64.154 64.173 -0.019 RESID 9 (S): H 8.400 8.400 7.936 0.464 RESID 10 (F): N 124.125 124.125 117.381 6.744 RESID 10 (F): CA 55.526 55.526 56.325 -0.799 RESID 10 (F): CB 41.210 41.210 40.389 0.821 RESID 10 (F): H 8.319 8.319 7.377 0.942 RESID 11 (N): HA 4.617 4.617 4.711 -0.094 RESID 11 (N): CA 50.779 50.779 52.043 -1.264 RESID 11 (N): CB 37.108 37.108 38.364 -1.256 RESID 12 (K): N 125.928 125.928 123.450 2.478 RESID 12 (K): HA 2.998 2.998 3.986 -0.988 RESID 12 (K): CA 60.936 60.936 59.863 1.073 RESID 12 (K): CB 32.665 32.665 32.141 0.524 RESID 12 (K): H 7.891 7.891 7.996 -0.105 RESID 13 (N): N 115.119 115.119 118.963 -3.844 RESID 13 (N): HA 4.298 4.298 4.440 -0.142 RESID 13 (N): CA 56.575 56.575 56.111 0.465 RESID 13 (N): CB 37.894 37.894 38.012 -0.118 RESID 13 (N): H 8.658 8.658 8.357 0.301 RESID 14 (G): N 108.366 108.366 107.926 0.440 RESID 14 (G): CA 47.721 47.721 46.992 0.729 RESID 14 (G): H 7.767 7.767 8.047 -0.280 RESID 15 (C): N 120.383 120.383 121.777 -1.394 RESID 15 (C): HA 4.231 4.231 4.343 -0.112 RESID 15 (C): CA 65.697 65.697 62.507 3.190 RESID 15 (C): CB 26.602 26.602 26.600 0.002 RESID 15 (C): H 8.323 8.323 7.596 0.727 RESID 16 (L): N 120.420 120.420 122.335 -1.915 RESID 16 (L): HA 4.074 4.074 3.974 0.100 RESID 16 (L): CA 58.346 58.346 58.493 -0.147 RESID 16 (L): CB 41.010 41.010 42.116 -1.106 RESID 16 (L): H 8.126 8.126 8.159 -0.033 RESID 17 (V): N 123.733 123.733 118.923 4.810 RESID 17 (V): HA 3.647 3.647 3.494 0.153 RESID 17 (V): CA 66.885 66.885 66.929 -0.044 RESID 17 (V): CB 31.753 31.753 31.427 0.326 RESID 17 (V): H 8.360 8.360 7.993 0.367 RESID 18 (F): N 121.885 121.885 120.988 0.897 RESID 18 (F): HA 4.474 4.474 4.271 0.203 RESID 18 (F): CA 59.090 59.090 60.844 -1.754 RESID 18 (F): CB 39.585 39.585 38.873 0.712 RESID 18 (F): H 8.552 8.552 7.996 0.556 RESID 19 (V): N 116.866 116.866 118.925 -2.059 RESID 19 (V): HA 3.264 3.264 2.592 0.672 RESID 19 (V): CA 67.236 67.236 66.300 0.936 RESID 19 (V): CB 31.439 31.439 30.736 0.703 RESID 19 (V): H 8.150 8.150 8.118 0.032 RESID 20 (S): N 116.718 116.718 115.226 1.492 RESID 20 (S): HA 4.155 4.155 4.237 -0.082 RESID 20 (S): CA 62.654 62.654 62.105 0.549 RESID 20 (S): H 8.154 8.154 8.035 0.119 RESID 21 (R): N 122.066 122.066 120.471 1.595 RESID 21 (R): HA 4.197 4.197 4.453 -0.256 RESID 21 (R): CA 58.669 58.669 58.135 0.534 RESID 21 (R): CB 29.901 29.901 30.096 -0.195 RESID 21 (R): H 8.517 8.517 8.158 0.359 RESID 22 (L): N 120.129 120.129 121.569 -1.440 RESID 22 (L): HA 3.757 3.757 4.017 -0.260 RESID 22 (L): CA 57.837 57.837 58.074 -0.237 RESID 22 (L): CB 42.262 42.262 41.353 0.909 RESID 22 (L): H 7.962 7.962 8.139 -0.177 RESID 23 (W): N 119.889 119.889 117.475 2.414 RESID 23 (W): HA 3.622 3.622 4.446 -0.824 RESID 23 (W): CA 61.889 61.889 59.934 1.955 RESID 23 (W): CB 28.090 28.090 28.579 -0.489 RESID 23 (W): H 8.846 8.846 7.973 0.873 RESID 24 (D): N 118.120 118.120 117.541 0.579 RESID 24 (D): HA 4.551 4.551 4.427 0.124 RESID 24 (D): CA 56.694 56.694 57.446 -0.752 RESID 24 (D): CB 40.935 40.935 41.374 -0.439 RESID 24 (D): H 7.946 7.946 7.462 0.484 RESID 25 (L): N 120.219 120.219 118.787 1.432 RESID 25 (L): HA 4.169 4.169 3.792 0.377 RESID 25 (L): CA 56.130 56.130 56.526 -0.396 RESID 25 (L): CB 42.779 42.779 42.042 0.737 RESID 25 (L): H 7.779 7.779 7.831 -0.052 RESID 26 (D): N 118.912 118.912 119.620 -0.708 RESID 26 (D): HA 4.832 4.832 4.624 0.208 RESID 26 (D): CA 51.875 51.875 54.553 -2.678 RESID 26 (D): CB 39.658 39.658 39.360 0.298 RESID 26 (D): H 7.576 7.576 7.978 -0.402 RESID 27 (K): N 126.220 126.220 122.311 3.909 RESID 27 (K): CA 58.093 58.093 57.892 0.201 RESID 27 (K): CB 32.293 32.293 32.431 -0.138 RESID 27 (K): H 7.874 7.874 8.158 -0.284 RESID 28 (L): HA 4.109 4.109 4.226 -0.117 RESID 28 (L): CA 55.009 55.009 56.689 -1.680 RESID 28 (L): CB 41.765 41.765 42.568 -0.803 RESID 29 (G): N 110.548 110.548 107.641 2.907 RESID 29 (G): CA 45.767 45.767 46.025 -0.258 RESID 29 (G): H 7.291 7.291 7.722 -0.431 RESID 30 (M): N 121.581 121.581 120.692 0.889 RESID 30 (M): HA 3.665 3.665 4.865 -1.200 RESID 30 (M): CA 57.567 57.567 54.359 3.208 RESID 30 (M): CB 31.869 31.869 33.069 -1.200 RESID 30 (M): H 8.457 8.457 7.550 0.907 RESID 31 (F): N 123.012 123.012 121.160 1.852 RESID 31 (F): HA 4.970 4.970 4.492 0.478 RESID 31 (F): CA 56.453 56.453 56.861 -0.408 RESID 31 (F): CB 39.376 39.376 40.373 -0.998 RESID 31 (F): H 10.538 10.538 8.150 2.388 RESID 32 (H): N 117.612 117.612 120.953 -3.341 RESID 32 (H): HA 3.708 3.708 4.834 -1.126 RESID 32 (H): CA 57.674 57.674 55.657 2.017 RESID 32 (H): CB 31.586 31.586 29.292 2.294 RESID 32 (H): H 6.500 6.500 8.341 -1.841 RESID 33 (H): N 114.240 114.240 118.508 -4.268 RESID 33 (H): CB 42.106 42.106 32.531 9.575 RESID 33 (H): H 8.256 8.256 8.138 0.118 RESID 34 (P): HA 4.334 4.334 4.699 -0.365 RESID 34 (P): CA 62.692 62.692 62.784 -0.092 RESID 34 (P): CB 31.967 31.967 32.418 -0.451 RESID 35 (V): N 124.101 124.101 117.578 6.523 RESID 35 (V): HA 3.621 3.621 4.255 -0.634 RESID 35 (V): CA 62.897 62.897 62.294 0.603 RESID 35 (V): CB 32.334 32.334 32.075 0.259 RESID 35 (V): H 8.429 8.429 8.074 0.355 RESID 36 (S): N 122.295 122.295 120.733 1.562 RESID 36 (S): HA 4.477 4.477 4.432 0.045 RESID 36 (S): CA 56.878 56.878 57.845 -0.967 RESID 36 (S): CB 63.981 63.981 64.467 -0.486 RESID 36 (S): H 8.665 8.665 8.417 0.248 RESID 37 (A): N 130.225 130.225 129.700 0.525 RESID 37 (A): HA 4.103 4.103 4.129 -0.026 RESID 37 (A): CA 53.958 53.958 54.395 -0.437 RESID 37 (A): CB 18.481 18.481 18.451 0.031 RESID 37 (A): H 8.926 8.926 8.659 0.267 RESID 38 (E): N 115.484 115.484 117.294 -1.810 RESID 38 (E): HA 3.979 3.979 4.083 -0.104 RESID 38 (E): CA 58.258 58.258 58.538 -0.280 RESID 38 (E): CB 29.716 29.716 29.018 0.698 RESID 38 (E): H 7.994 7.994 8.361 -0.367 RESID 39 (E): N 118.196 118.196 118.305 -0.109 RESID 39 (E): CA 57.582 57.582 57.363 0.219 RESID 39 (E): CB 30.764 30.764 31.288 -0.523 RESID 39 (E): H 7.381 7.381 7.664 -0.283 RESID 40 (L): N 118.767 118.767 120.911 -2.144 RESID 40 (L): CA 52.073 52.073 51.745 0.328 RESID 40 (L): CB 39.898 39.898 41.197 -1.299 RESID 40 (L): H 7.585 7.585 7.850 -0.265 RESID 41 (P): HA 4.597 4.597 4.502 0.095 RESID 41 (P): CA 65.028 65.028 64.888 0.140 RESID 41 (P): CB 32.122 32.122 31.761 0.361 RESID 42 (D): N 114.709 114.709 116.121 -1.412 RESID 42 (D): HA 4.624 4.624 4.650 -0.026 RESID 42 (D): CA 53.883 53.883 52.111 1.772 RESID 42 (D): CB 40.776 40.776 39.276 1.500 RESID 42 (D): H 8.361 8.361 8.435 -0.074 RESID 43 (Y): N 124.466 124.466 119.454 5.012 RESID 43 (Y): HA 3.720 3.720 4.003 -0.283 RESID 43 (Y): CA 62.349 62.349 61.472 0.877 RESID 43 (Y): CB 39.263 39.263 36.544 2.719 RESID 43 (Y): H 7.871 7.871 7.772 0.099 RESID 44 (H): N 114.631 114.631 117.613 -2.982 RESID 44 (H): HA 4.427 4.427 3.957 0.470 RESID 44 (H): CA 58.183 58.183 59.418 -1.235 RESID 44 (H): CB 29.253 29.253 29.299 -0.046 RESID 44 (H): H 8.703 8.703 7.955 0.748 RESID 45 (T): N 113.031 113.031 113.490 -0.459 RESID 45 (T): HA 4.107 4.107 4.170 -0.063 RESID 45 (T): CA 63.732 63.732 64.063 -0.331 RESID 45 (T): CB 69.078 69.078 69.310 -0.232 RESID 45 (T): H 7.446 7.446 7.709 -0.263 RESID 46 (V): N 120.501 120.501 118.881 1.620 RESID 46 (V): HA 3.906 3.906 3.974 -0.068 RESID 46 (V): CA 64.057 64.057 64.419 -0.362 RESID 46 (V): CB 33.782 33.782 33.371 0.411 RESID 46 (V): H 7.244 7.244 7.518 -0.274 RESID 47 (I): N 121.637 121.637 108.810 12.827 RESID 47 (I): HA 3.982 3.982 4.564 -0.582 RESID 47 (I): CA 57.437 57.437 61.036 -3.599 RESID 47 (I): CB 35.105 35.105 40.907 -5.802 RESID 47 (I): H 8.033 8.033 8.114 -0.081 RESID 48 (K): N 124.243 124.243 117.118 7.125 RESID 48 (K): HA 4.156 4.156 3.471 0.685 RESID 48 (K): CA 57.000 57.000 59.009 -2.009 RESID 48 (K): CB 32.759 32.759 30.285 2.474 RESID 48 (K): H 7.967 7.967 8.378 -0.411 RESID 49 (R): N 118.590 118.590 122.973 -4.383 RESID 49 (R): HA 4.754 4.754 4.755 -0.001 RESID 49 (R): CA 53.323 53.323 53.638 -0.314 RESID 49 (R): CB 30.631 30.631 30.687 -0.056 RESID 49 (R): H 8.246 8.246 8.062 0.184 RESID 50 (P): HA 4.126 4.126 4.489 -0.363 RESID 50 (P): CA 63.013 63.013 62.166 0.847 RESID 50 (P): CB 32.758 32.758 32.691 0.067 RESID 51 (V): N 120.644 120.644 118.151 2.493 RESID 51 (V): HA 4.327 4.327 4.329 -0.002 RESID 51 (V): CA 62.587 62.587 61.514 1.073 RESID 51 (V): CB 34.832 34.832 35.205 -0.372 RESID 51 (V): H 8.260 8.260 8.084 0.176 RESID 52 (D): N 121.640 121.640 125.988 -4.348 RESID 52 (D): HA 4.831 4.831 4.963 -0.132 RESID 52 (D): CA 53.352 53.352 52.669 0.684 RESID 52 (D): CB 44.185 44.185 44.187 -0.002 RESID 52 (D): H 7.311 7.311 8.343 -1.032 RESID 53 (L): N 117.277 117.277 123.524 -6.247 RESID 53 (L): HA 6.614 6.614 4.451 2.163 RESID 53 (L): CA 58.591 58.591 57.601 0.990 RESID 53 (L): CB 43.312 43.312 42.675 0.637 RESID 53 (L): H 9.198 9.198 8.743 0.455 RESID 54 (S): N 118.173 118.173 114.012 4.161 RESID 54 (S): CA 63.185 63.185 61.376 1.809 RESID 54 (S): H 8.602 8.602 8.126 0.476 RESID 55 (S): HA 4.308 4.308 4.252 0.056 RESID 55 (S): CA 61.996 61.996 62.059 -0.063 RESID 55 (S): CB 62.179 62.179 62.934 -0.755 RESID 56 (I): N 125.099 125.099 122.222 2.877 RESID 56 (I): HA 4.300 4.300 3.646 0.654 RESID 56 (I): CA 65.420 65.420 65.611 -0.191 RESID 56 (I): CB 38.715 38.715 37.740 0.975 RESID 56 (I): H 8.219 8.219 7.401 0.818 RESID 57 (R): N 120.283 120.283 120.342 -0.059 RESID 57 (R): HA 3.810 3.810 3.920 -0.110 RESID 57 (R): CA 60.960 60.960 59.436 1.524 RESID 57 (R): CB 30.303 30.303 29.575 0.728 RESID 57 (R): H 8.444 8.444 8.066 0.378 RESID 58 (D): N 117.502 117.502 118.434 -0.932 RESID 58 (D): HA 4.365 4.365 4.521 -0.156 RESID 58 (D): CA 57.577 57.577 56.726 0.851 RESID 58 (D): CB 41.510 41.510 40.652 0.858 RESID 58 (D): H 8.278 8.278 8.268 0.010 RESID 59 (G): N 106.787 106.787 108.747 -1.960 RESID 59 (G): CA 47.719 47.719 47.043 0.676 RESID 59 (G): H 8.211 8.211 8.178 0.033 RESID 60 (I): N 122.919 122.919 122.312 0.607 RESID 60 (I): HA 4.107 4.107 3.626 0.481 RESID 60 (I): CA 66.269 66.269 63.454 2.815 RESID 60 (I): CB 38.276 38.276 37.041 1.235 RESID 60 (I): H 8.754 8.754 8.108 0.646 RESID 61 (E): N 118.586 118.586 119.515 -0.929 RESID 61 (E): HA 4.053 4.053 4.059 -0.006 RESID 61 (E): CA 59.736 59.736 58.910 0.826 RESID 61 (E): CB 29.789 29.789 29.661 0.128 RESID 61 (E): H 8.312 8.312 7.594 0.718 RESID 62 (K): N 116.410 116.410 116.466 -0.056 RESID 62 (K): HA 4.265 4.265 4.234 0.031 RESID 62 (K): CA 56.972 56.972 56.334 0.638 RESID 62 (K): CB 33.448 33.448 33.028 0.420 RESID 62 (K): H 8.386 8.386 7.683 0.703 RESID 63 (G): N 108.369 108.369 107.469 0.900 RESID 63 (G): CA 46.529 46.529 45.195 1.334 RESID 63 (G): H 7.794 7.794 7.980 -0.186 RESID 64 (T): N 112.951 112.951 115.769 -2.818 RESID 64 (T): HA 3.852 3.852 3.856 -0.004 RESID 64 (T): CA 63.448 63.448 65.981 -2.533 RESID 64 (T): CB 68.247 68.247 68.817 -0.570 RESID 64 (T): H 8.541 8.541 8.086 0.455 RESID 65 (Y): N 118.411 118.411 119.885 -1.474 RESID 65 (Y): HA 4.500 4.500 4.383 0.117 RESID 65 (Y): CA 57.596 57.596 58.273 -0.677 RESID 65 (Y): CB 40.730 40.730 36.768 3.962 RESID 65 (Y): H 7.191 7.191 7.846 -0.655 RESID 66 (A): N 123.133 123.133 125.674 -2.541 RESID 66 (A): HA 3.917 3.917 4.447 -0.530 RESID 66 (A): CA 52.734 52.734 52.898 -0.164 RESID 66 (A): CB 20.379 20.379 20.559 -0.180 RESID 66 (A): H 9.032 9.032 8.547 0.485 RESID 67 (T): N 103.589 103.589 106.837 -3.248 RESID 67 (T): HA 4.839 4.839 4.680 0.159 RESID 67 (T): CA 60.855 60.855 60.144 0.711 RESID 67 (T): CB 73.682 73.682 71.649 2.033 RESID 67 (T): H 7.363 7.363 7.345 0.018 RESID 68 (D): N 122.642 122.642 121.631 1.011 RESID 68 (D): HA 4.411 4.411 4.494 -0.083 RESID 68 (D): CA 57.405 57.405 56.776 0.629 RESID 68 (D): CB 41.087 41.087 40.215 0.872 RESID 68 (D): H 8.856 8.856 8.936 -0.080 RESID 69 (V): N 120.437 120.437 120.761 -0.324 RESID 69 (V): HA 3.475 3.475 3.680 -0.205 RESID 69 (V): CA 66.100 66.100 66.834 -0.734 RESID 69 (V): CB 31.814 31.814 31.679 0.135 RESID 69 (V): H 7.926 7.926 7.923 0.003 RESID 70 (D): N 120.353 120.353 119.657 0.696 RESID 70 (D): HA 4.503 4.503 4.448 0.055 RESID 70 (D): CA 58.077 58.077 57.285 0.792 RESID 70 (D): CB 41.656 41.656 40.570 1.086 RESID 70 (D): H 7.752 7.752 8.201 -0.449 RESID 71 (V): N 120.008 120.008 120.233 -0.225 RESID 71 (V): HA 3.011 3.011 3.630 -0.619 RESID 71 (V): CA 66.773 66.773 65.874 0.899 RESID 71 (V): CB 31.227 31.227 31.127 0.100 RESID 71 (V): H 6.981 6.981 8.036 -1.055 RESID 72 (Q): N 118.564 118.564 120.108 -1.544 RESID 72 (Q): HA 3.824 3.824 4.008 -0.184 RESID 72 (Q): CA 60.831 60.831 58.413 2.418 RESID 72 (Q): CB 29.890 29.890 28.101 1.789 RESID 72 (Q): H 7.853 7.853 8.277 -0.424 RESID 73 (N): N 117.665 117.665 117.770 -0.105 RESID 73 (N): HA 4.595 4.595 4.432 0.163 RESID 73 (N): CA 55.341 55.341 56.367 -1.026 RESID 73 (N): CB 37.472 37.472 38.485 -1.013 RESID 73 (N): H 9.084 9.084 8.134 0.950 RESID 74 (D): N 124.148 124.148 120.696 3.452 RESID 74 (D): HA 4.845 4.845 4.397 0.448 RESID 74 (D): CA 57.394 57.394 57.461 -0.066 RESID 74 (D): CB 39.400 39.400 41.096 -1.696 RESID 74 (D): H 7.745 7.745 8.127 -0.382 RESID 75 (V): N 121.980 121.980 116.211 5.769 RESID 75 (V): HA 3.258 3.258 3.707 -0.449 RESID 75 (V): CA 67.125 67.125 66.086 1.039 RESID 75 (V): CB 31.047 31.047 31.446 -0.399 RESID 75 (V): H 7.963 7.963 8.110 -0.147 RESID 76 (A): N 121.703 121.703 123.008 -1.305 RESID 76 (A): HA 3.449 3.449 3.990 -0.541 RESID 76 (A): CB 18.165 18.165 18.225 -0.060 RESID 76 (A): H 8.502 8.502 8.195 0.307 RESID 77 (R): N 119.928 119.928 117.936 1.992 RESID 77 (R): CA 58.957 58.957 59.312 -0.355 RESID 77 (R): CB 30.553 30.553 30.123 0.430 RESID 77 (R): H 7.919 7.919 8.015 -0.096 RESID 78 (M): N 120.866 120.866 121.091 -0.225 RESID 78 (M): HA 3.692 3.692 4.280 -0.588 RESID 78 (M): CA 59.481 59.481 59.339 0.142 RESID 78 (M): CB 33.917 33.917 32.718 1.199 RESID 78 (M): H 8.166 8.166 7.919 0.247 RESID 79 (I): N 120.889 120.889 118.615 2.274 RESID 79 (I): HA 3.455 3.455 3.613 -0.158 RESID 79 (I): CA 66.144 66.144 63.511 2.632 RESID 79 (I): CB 38.638 38.638 35.981 2.657 RESID 79 (I): H 7.837 7.837 8.271 -0.434 RESID 80 (T): N 117.486 117.486 116.347 1.139 RESID 80 (T): HA 4.222 4.222 3.912 0.310 RESID 80 (T): CA 67.350 67.350 67.551 -0.201 RESID 80 (T): CB 68.820 68.820 68.436 0.384 RESID 80 (T): H 8.586 8.586 8.227 0.359 RESID 81 (N): N 119.977 119.977 120.093 -0.116 RESID 81 (N): HA 4.285 4.285 4.476 -0.191 RESID 81 (N): CA 55.398 55.398 56.395 -0.997 RESID 81 (N): CB 37.743 37.743 38.359 -0.616 RESID 81 (N): H 8.997 8.997 8.303 0.694 RESID 82 (A): N 120.346 120.346 123.006 -2.660 RESID 82 (A): HA 3.892 3.892 4.194 -0.302 RESID 82 (A): CA 55.178 55.178 54.908 0.270 RESID 82 (A): CB 18.984 18.984 18.519 0.465 RESID 82 (A): H 7.204 7.204 7.999 -0.795 RESID 83 (L): N 119.805 119.805 119.082 0.723 RESID 83 (L): HA 4.173 4.173 4.132 0.041 RESID 83 (L): CA 56.799 56.799 57.620 -0.821 RESID 83 (L): CB 41.423 41.423 42.158 -0.735 RESID 83 (L): H 7.918 7.918 8.206 -0.288 RESID 84 (E): N 117.889 117.889 119.539 -1.650 RESID 84 (E): HA 4.210 4.210 4.058 0.152 RESID 84 (E): CA 57.965 57.965 59.312 -1.347 RESID 84 (E): CB 30.087 30.087 29.647 0.440 RESID 84 (E): H 8.031 8.031 7.943 0.088 RESID 85 (Y): N 116.330 116.330 117.780 -1.450 RESID 85 (Y): HA 4.181 4.181 4.478 -0.297 RESID 85 (Y): CA 61.138 61.138 60.055 1.083 RESID 85 (Y): CB 40.665 40.665 39.498 1.167 RESID 85 (Y): H 8.179 8.179 7.814 0.365 RESID 86 (N): N 113.714 113.714 116.626 -2.912 RESID 86 (N): HA 4.457 4.457 4.379 0.078 RESID 86 (N): CA 53.712 53.712 53.329 0.383 RESID 86 (N): CB 41.230 41.230 38.448 2.782 RESID 86 (N): H 7.411 7.411 7.905 -0.494 RESID 87 (A): N 122.163 122.163 122.700 -0.537 RESID 87 (A): HA 4.080 4.080 4.291 -0.211 RESID 87 (A): CA 51.768 51.768 52.831 -1.063 RESID 87 (A): CB 19.004 19.004 18.072 0.932 RESID 87 (A): H 8.665 8.665 7.535 1.130 RESID 88 (K): N 124.465 124.465 124.340 0.125 RESID 88 (K): HA 2.170 2.170 4.366 -2.196 RESID 88 (K): CA 58.137 58.137 56.417 1.720 RESID 88 (K): CB 31.508 31.508 33.779 -2.271 RESID 88 (K): H 8.604 8.604 8.071 0.533 RESID 89 (G): N 111.214 111.214 106.731 4.483 RESID 89 (G): CA 45.256 45.256 44.904 0.352 RESID 89 (G): H 6.965 6.965 8.218 -1.253 RESID 90 (S): N 116.153 116.153 115.134 1.019 RESID 90 (S): HA 4.524 4.524 4.963 -0.439 RESID 90 (S): CA 58.340 58.340 56.087 2.253 RESID 90 (S): CB 66.082 66.082 64.063 2.019 RESID 90 (S): H 8.005 8.005 7.842 0.163 RESID 91 (T): N 117.085 117.085 118.935 -1.850 RESID 91 (T): HA 3.892 3.892 4.205 -0.313 RESID 91 (T): CA 65.645 65.645 65.495 0.150 RESID 91 (T): CB 67.919 67.919 69.056 -1.137 RESID 91 (T): H 8.945 8.945 8.792 0.153 RESID 92 (W): N 121.387 121.387 121.819 -0.432 RESID 92 (W): HA 4.266 4.266 4.286 -0.020 RESID 92 (W): CA 60.153 60.153 60.011 0.142 RESID 92 (W): CB 28.800 28.800 29.110 -0.310 RESID 92 (W): H 7.834 7.834 8.732 -0.898 RESID 93 (Y): N 120.162 120.162 120.361 -0.199 RESID 93 (Y): HA 3.729 3.729 4.073 -0.344 RESID 93 (Y): CA 62.268 62.268 61.810 0.458 RESID 93 (Y): CB 40.168 40.168 38.255 1.913 RESID 93 (Y): H 7.640 7.640 7.967 -0.327 RESID 94 (Q): N 116.090 116.090 118.119 -2.029 RESID 94 (Q): HA 4.031 4.031 3.846 0.185 RESID 94 (Q): CA 59.147 59.147 59.119 0.028 RESID 94 (Q): CB 28.710 28.710 28.630 0.080 RESID 94 (Q): H 8.427 8.427 7.800 0.627 RESID 95 (E): N 120.712 120.712 120.037 0.675 RESID 95 (E): HA 4.253 4.253 3.979 0.274 RESID 95 (E): CA 59.384 59.384 58.880 0.504 RESID 95 (E): CB 28.593 28.593 29.127 -0.533 RESID 95 (E): H 8.154 8.154 8.056 0.098 RESID 96 (A): N 122.972 122.972 121.590 1.382 RESID 96 (A): HA 4.071 4.071 3.912 0.159 RESID 96 (A): CA 56.126 56.126 55.176 0.950 RESID 96 (A): CB 17.660 17.660 18.242 -0.582 RESID 96 (A): H 8.293 8.293 8.043 0.250 RESID 97 (M): N 118.331 118.331 117.647 0.684 RESID 97 (M): HA 4.285 4.285 4.023 0.262 RESID 97 (M): CA 57.400 57.400 58.363 -0.963 RESID 97 (M): CB 30.752 30.752 32.400 -1.648 RESID 97 (M): H 8.601 8.601 7.981 0.620 RESID 98 (S): N 116.634 116.634 115.221 1.413 RESID 98 (S): HA 4.311 4.311 4.198 0.113 RESID 98 (S): CA 62.132 62.132 61.239 0.893 RESID 98 (S): H 7.942 7.942 8.049 -0.107 RESID 99 (F): N 123.747 123.747 121.864 1.883 RESID 99 (F): HA 4.128 4.128 4.340 -0.212 RESID 99 (F): CA 61.828 61.828 60.484 1.344 RESID 99 (F): CB 38.295 38.295 38.919 -0.624 RESID 99 (F): H 8.679 8.679 8.359 0.320 RESID 100 (R): N 121.985 121.985 120.012 1.973 RESID 100 (R): HA 4.119 4.119 4.043 0.076 RESID 100 (R): CA 59.997 59.997 59.125 0.872 RESID 100 (R): CB 29.728 29.728 29.665 0.064 RESID 100 (R): H 8.862 8.862 8.320 0.542 RESID 101 (K): N 115.069 115.069 116.485 -1.416 RESID 101 (K): HA 4.250 4.250 4.193 0.057 RESID 101 (K): CA 58.261 58.261 58.677 -0.416 RESID 101 (K): CB 33.434 33.434 31.893 1.541 RESID 101 (K): H 7.666 7.666 7.444 0.222 RESID 102 (T): N 108.543 108.543 113.024 -4.481 RESID 102 (T): HA 4.633 4.633 4.445 0.188 RESID 102 (T): CA 62.886 62.886 62.303 0.583 RESID 102 (T): CB 71.786 71.786 70.211 1.575 RESID 102 (T): H 7.559 7.559 7.895 -0.336 RESID 103 (Y): N 122.299 122.299 124.719 -2.420 RESID 103 (Y): HA 4.169 4.169 4.184 -0.015 RESID 103 (Y): CA 62.414 62.414 62.731 -0.317 RESID 103 (Y): CB 36.681 36.681 38.524 -1.843 RESID 103 (Y): H 8.795 8.795 8.219 0.576 RESID 104 (L): N 121.843 121.843 115.856 5.987 RESID 104 (L): HA 3.644 3.644 4.190 -0.546 RESID 104 (L): CA 57.552 57.552 58.048 -0.497 RESID 104 (L): CB 40.322 40.322 41.410 -1.089 RESID 104 (L): H 7.528 7.528 7.427 0.101 RESID 105 (D): N 121.854 121.854 119.283 2.571 RESID 105 (D): HA 4.330 4.330 4.403 -0.073 RESID 105 (D): CA 57.395 57.395 57.906 -0.511 RESID 105 (D): CB 40.579 40.579 40.971 -0.392 RESID 105 (D): H 7.788 7.788 8.015 -0.227 RESID 106 (L): N 119.721 119.721 117.690 2.031 RESID 106 (L): HA 3.982 3.982 4.259 -0.277 RESID 106 (L): CA 57.700 57.700 56.005 1.695 RESID 106 (L): CB 41.721 41.721 42.361 -0.640 RESID 106 (L): H 7.900 7.900 7.700 0.200 RESID 107 (A): N 125.543 125.543 117.670 7.873 RESID 107 (A): HA 3.016 3.016 4.267 -1.251 RESID 107 (A): CA 55.647 55.647 51.897 3.751 RESID 107 (A): CB 17.073 17.073 17.763 -0.690 RESID 107 (A): H 8.317 8.317 7.521 0.796 RESID 108 (R): N 120.270 120.270 116.274 3.996 RESID 108 (R): HA 3.954 3.954 4.231 -0.277 RESID 108 (R): CA 59.464 59.464 57.184 2.280 RESID 108 (R): CB 29.618 29.618 30.894 -1.276 RESID 108 (R): H 7.682 7.682 7.454 0.228 RESID 109 (Q): N 119.528 119.528 120.592 -1.064 RESID 109 (Q): HA 3.979 3.979 4.148 -0.169 RESID 109 (Q): CA 58.464 58.464 58.567 -0.103 RESID 109 (Q): CB 28.978 28.978 28.231 0.747 RESID 109 (Q): H 8.455 8.455 8.067 0.388 RESID 110 (S): N 113.069 113.069 114.673 -1.604 RESID 110 (S): HA 4.335 4.335 4.293 0.042 RESID 110 (S): CA 59.317 59.317 58.877 0.440 RESID 110 (S): CB 64.083 64.083 63.493 0.590 RESID 110 (S): H 7.394 7.394 8.206 -0.812 N HA C CA CB H RESID 3 (K): 1.054 0.201 ----- -0.040 1.969 -0.082 RESID 4 (N): 3.587 -0.239 ----- 0.580 -2.088 0.670 RESID 5 (E): 0.742 0.074 ----- -1.361 0.519 -0.338 RESID 6 (R): 1.179 0.052 ----- -0.358 -0.371 0.477 RESID 7 (D): 5.912 -0.027 ----- 0.946 -1.169 -0.115 RESID 8 (T): 3.984 0.043 ----- -0.952 0.229 0.430 RESID 9 (S): 1.258 -0.300 ----- 1.733 -0.019 0.464 RESID 10 (F): 6.744 ----- ----- -0.799 0.821 0.942 RESID 11 (N): ----- -0.094 ----- -1.264 -1.256 ----- RESID 12 (K): 2.478 -0.988 ----- 1.073 0.524 -0.105 RESID 13 (N): -3.844 -0.142 ----- 0.465 -0.118 0.301 RESID 14 (G): 0.440 ----- ----- 0.729 ----- -0.280 RESID 15 (C): -1.394 -0.112 ----- 3.190 0.002 0.727 RESID 16 (L): -1.915 0.100 ----- -0.147 -1.106 -0.033 RESID 17 (V): 4.810 0.153 ----- -0.044 0.326 0.367 RESID 18 (F): 0.897 0.203 ----- -1.754 0.712 0.556 RESID 19 (V): -2.059 0.672 ----- 0.936 0.703 0.032 RESID 20 (S): 1.492 -0.082 ----- 0.549 ----- 0.119 RESID 21 (R): 1.595 -0.256 ----- 0.534 -0.195 0.359 RESID 22 (L): -1.440 -0.260 ----- -0.237 0.909 -0.177 RESID 23 (W): 2.414 -0.824 ----- 1.955 -0.489 0.873 RESID 24 (D): 0.579 0.124 ----- -0.752 -0.439 0.484 RESID 25 (L): 1.432 0.377 ----- -0.396 0.737 -0.052 RESID 26 (D): -0.708 0.208 ----- -2.678 0.298 -0.402 RESID 27 (K): 3.909 ----- ----- 0.201 -0.138 -0.284 RESID 28 (L): ----- -0.117 ----- -1.680 -0.803 ----- RESID 29 (G): 2.907 ----- ----- -0.258 ----- -0.431 RESID 30 (M): 0.889 -1.200 ----- 3.208 -1.200 0.907 RESID 31 (F): 1.852 0.478 ----- -0.408 -0.998 2.388 RESID 32 (H): -3.341 -1.126 ----- 2.017 2.294 -1.841 RESID 33 (H): -4.268 ----- ----- ----- 9.575 0.118 RESID 34 (P): ----- -0.365 ----- -0.092 -0.451 ----- RESID 35 (V): 6.523 -0.634 ----- 0.603 0.259 0.355 RESID 36 (S): 1.562 0.045 ----- -0.967 -0.486 0.248 RESID 37 (A): 0.525 -0.026 ----- -0.437 0.031 0.267 RESID 38 (E): -1.810 -0.104 ----- -0.280 0.698 -0.367 RESID 39 (E): -0.109 ----- ----- 0.219 -0.523 -0.283 RESID 40 (L): -2.144 ----- ----- 0.328 -1.299 -0.265 RESID 41 (P): ----- 0.095 ----- 0.140 0.361 ----- RESID 42 (D): -1.412 -0.026 ----- 1.772 1.500 -0.074 RESID 43 (Y): 5.012 -0.283 ----- 0.877 2.719 0.099 RESID 44 (H): -2.982 0.470 ----- -1.235 -0.046 0.748 RESID 45 (T): -0.459 -0.063 ----- -0.331 -0.232 -0.263 RESID 46 (V): 1.620 -0.068 ----- -0.362 0.411 -0.274 RESID 47 (I): 12.827 -0.582 ----- -3.599 -5.802 -0.081 RESID 48 (K): 7.125 0.685 ----- -2.009 2.474 -0.411 RESID 49 (R): -4.383 -0.001 ----- -0.314 -0.056 0.184 RESID 50 (P): ----- -0.363 ----- 0.847 0.067 ----- RESID 51 (V): 2.493 -0.002 ----- 1.073 -0.372 0.176 RESID 52 (D): -4.348 -0.132 ----- 0.684 -0.002 -1.032 RESID 53 (L): -6.247 2.163 ----- 0.990 0.637 0.455 RESID 54 (S): 4.161 ----- ----- 1.809 ----- 0.476 RESID 55 (S): ----- 0.056 ----- -0.063 -0.755 ----- RESID 56 (I): 2.877 0.654 ----- -0.191 0.975 0.818 RESID 57 (R): -0.059 -0.110 ----- 1.524 0.728 0.378 RESID 58 (D): -0.932 -0.156 ----- 0.851 0.858 0.010 RESID 59 (G): -1.960 ----- ----- 0.676 ----- 0.033 RESID 60 (I): 0.607 0.481 ----- 2.815 1.235 0.646 RESID 61 (E): -0.929 -0.006 ----- 0.826 0.128 0.718 RESID 62 (K): -0.056 0.031 ----- 0.638 0.420 0.703 RESID 63 (G): 0.900 ----- ----- 1.334 ----- -0.186 RESID 64 (T): -2.818 -0.004 ----- -2.533 -0.570 0.455 RESID 65 (Y): -1.474 0.117 ----- -0.677 3.962 -0.655 RESID 66 (A): -2.541 -0.530 ----- -0.164 -0.180 0.485 RESID 67 (T): -3.248 0.159 ----- 0.711 2.033 0.018 RESID 68 (D): 1.011 -0.083 ----- 0.629 0.872 -0.080 RESID 69 (V): -0.324 -0.205 ----- -0.734 0.135 0.003 RESID 70 (D): 0.696 0.055 ----- 0.792 1.086 -0.449 RESID 71 (V): -0.225 -0.619 ----- 0.899 0.100 -1.055 RESID 72 (Q): -1.544 -0.184 ----- 2.418 1.789 -0.424 RESID 73 (N): -0.105 0.163 ----- -1.026 -1.013 0.950 RESID 74 (D): 3.452 0.448 ----- -0.066 -1.696 -0.382 RESID 75 (V): 5.769 -0.449 ----- 1.039 -0.399 -0.147 RESID 76 (A): -1.305 -0.541 ----- ----- -0.060 0.307 RESID 77 (R): 1.992 ----- ----- -0.355 0.430 -0.096 RESID 78 (M): -0.225 -0.588 ----- 0.142 1.199 0.247 RESID 79 (I): 2.274 -0.158 ----- 2.632 2.657 -0.434 RESID 80 (T): 1.139 0.310 ----- -0.201 0.384 0.359 RESID 81 (N): -0.116 -0.191 ----- -0.997 -0.616 0.694 RESID 82 (A): -2.660 -0.302 ----- 0.270 0.465 -0.795 RESID 83 (L): 0.723 0.041 ----- -0.821 -0.735 -0.288 RESID 84 (E): -1.650 0.152 ----- -1.347 0.440 0.088 RESID 85 (Y): -1.450 -0.297 ----- 1.083 1.167 0.365 RESID 86 (N): -2.912 0.078 ----- 0.383 2.782 -0.494 RESID 87 (A): -0.537 -0.211 ----- -1.063 0.932 1.130 RESID 88 (K): 0.125 -2.196 ----- 1.720 -2.271 0.533 RESID 89 (G): 4.483 ----- ----- 0.352 ----- -1.253 RESID 90 (S): 1.019 -0.439 ----- 2.253 2.019 0.163 RESID 91 (T): -1.850 -0.313 ----- 0.150 -1.137 0.153 RESID 92 (W): -0.432 -0.020 ----- 0.142 -0.310 -0.898 RESID 93 (Y): -0.199 -0.344 ----- 0.458 1.913 -0.327 RESID 94 (Q): -2.029 0.185 ----- 0.028 0.080 0.627 RESID 95 (E): 0.675 0.274 ----- 0.504 -0.533 0.098 RESID 96 (A): 1.382 0.159 ----- 0.950 -0.582 0.250 RESID 97 (M): 0.684 0.262 ----- -0.963 -1.648 0.620 RESID 98 (S): 1.413 0.113 ----- 0.893 ----- -0.107 RESID 99 (F): 1.883 -0.212 ----- 1.344 -0.624 0.320 RESID 100 (R): 1.973 0.076 ----- 0.872 0.064 0.542 RESID 101 (K): -1.416 0.057 ----- -0.416 1.541 0.222 RESID 102 (T): -4.481 0.188 ----- 0.583 1.575 -0.336 RESID 103 (Y): -2.420 -0.015 ----- -0.317 -1.843 0.576 RESID 104 (L): 5.987 -0.546 ----- -0.497 -1.089 0.101 RESID 105 (D): 2.571 -0.073 ----- -0.511 -0.392 -0.227 RESID 106 (L): 2.031 -0.277 ----- 1.695 -0.640 0.200 RESID 107 (A): 7.873 -1.251 ----- 3.751 -0.690 0.796 RESID 108 (R): 3.996 -0.277 ----- 2.280 -1.276 0.228 RESID 109 (Q): -1.064 -0.169 ----- -0.103 0.747 0.388 RESID 110 (S): -1.604 0.042 ----- 0.440 0.590 -0.812 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 102 Average Difference: -0.629 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 102 Average Difference: 0.079 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 107 Average Difference: -0.277 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 101 Average Difference: -0.225 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 102 Average Difference: -0.106 +/- 0.562 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.666 -0.187 RESID 2 (S): CA 58.201 58.201 58.758 -0.557 RESID 2 (S): CB 63.944 63.944 63.815 0.129 RESID 3 (K): N 122.735 122.735 120.870 1.865 RESID 3 (K): HA 4.302 4.302 4.185 0.117 RESID 3 (K): CA 56.824 56.824 56.100 0.724 RESID 3 (K): CB 33.020 33.020 31.465 1.555 RESID 3 (K): H 8.372 8.372 8.365 0.007 RESID 4 (N): N 120.046 120.046 121.502 -1.456 RESID 4 (N): HA 4.649 4.649 4.599 0.050 RESID 4 (N): CA 53.347 53.347 53.964 -0.617 RESID 4 (N): CB 38.932 38.932 39.088 -0.156 RESID 4 (N): H 8.602 8.602 8.570 0.032 RESID 5 (E): N 121.760 121.760 119.662 2.098 RESID 5 (E): HA 4.242 4.242 4.044 0.198 RESID 5 (E): CA 56.936 56.936 58.533 -1.597 RESID 5 (E): CB 30.339 30.339 30.394 -0.055 RESID 5 (E): H 8.438 8.438 8.739 -0.301 RESID 6 (R): N 120.975 120.975 116.135 4.840 RESID 6 (R): HA 4.288 4.288 3.993 0.295 RESID 6 (R): CA 56.283 56.283 55.778 0.505 RESID 6 (R): CB 30.593 30.593 32.254 -1.661 RESID 6 (R): H 8.356 8.356 7.590 0.766 RESID 7 (D): N 121.521 121.521 123.215 -1.694 RESID 7 (D): HA 4.654 4.654 4.730 -0.076 RESID 7 (D): CA 54.654 54.654 53.206 1.448 RESID 7 (D): CB 41.219 41.219 41.248 -0.029 RESID 7 (D): H 8.388 8.388 8.343 0.045 RESID 8 (T): N 113.888 113.888 109.683 4.205 RESID 8 (T): HA 4.436 4.436 3.974 0.462 RESID 8 (T): CA 61.387 61.387 63.713 -2.326 RESID 8 (T): CB 69.623 69.623 68.171 1.452 RESID 8 (T): H 8.148 8.148 8.043 0.105 RESID 9 (S): N 117.862 117.862 113.722 4.140 RESID 9 (S): HA 4.482 4.482 4.787 -0.305 RESID 9 (S): CA 59.079 59.079 58.422 0.657 RESID 9 (S): CB 64.154 64.154 64.701 -0.548 RESID 9 (S): H 8.400 8.400 7.721 0.679 RESID 10 (F): N 124.125 124.125 117.797 6.328 RESID 10 (F): CA 55.526 55.526 55.962 -0.436 RESID 10 (F): CB 41.210 41.210 40.765 0.445 RESID 10 (F): H 8.319 8.319 7.367 0.952 RESID 11 (N): HA 4.617 4.617 4.708 -0.091 RESID 11 (N): CA 50.779 50.779 51.425 -0.646 RESID 11 (N): CB 37.108 37.108 38.765 -1.657 RESID 12 (K): N 125.928 125.928 127.279 -1.351 RESID 12 (K): HA 2.998 2.998 3.965 -0.967 RESID 12 (K): CA 60.936 60.936 59.787 1.149 RESID 12 (K): CB 32.665 32.665 32.575 0.090 RESID 12 (K): H 7.891 7.891 8.562 -0.671 RESID 13 (N): N 115.119 115.119 117.378 -2.259 RESID 13 (N): HA 4.298 4.298 4.483 -0.185 RESID 13 (N): CA 56.575 56.575 56.246 0.329 RESID 13 (N): CB 37.894 37.894 38.074 -0.180 RESID 13 (N): H 8.658 8.658 8.142 0.516 RESID 14 (G): N 108.366 108.366 108.165 0.201 RESID 14 (G): CA 47.721 47.721 47.197 0.524 RESID 14 (G): H 7.767 7.767 8.065 -0.298 RESID 15 (C): N 120.383 120.383 121.183 -0.800 RESID 15 (C): HA 4.231 4.231 4.174 0.057 RESID 15 (C): CA 65.697 65.697 61.980 3.717 RESID 15 (C): CB 26.602 26.602 27.296 -0.694 RESID 15 (C): H 8.323 8.323 7.495 0.828 RESID 16 (L): N 120.420 120.420 122.343 -1.923 RESID 16 (L): HA 4.074 4.074 4.012 0.062 RESID 16 (L): CA 58.346 58.346 58.437 -0.091 RESID 16 (L): CB 41.010 41.010 42.141 -1.131 RESID 16 (L): H 8.126 8.126 8.064 0.062 RESID 17 (V): N 123.733 123.733 116.535 7.198 RESID 17 (V): HA 3.647 3.647 3.636 0.011 RESID 17 (V): CA 66.885 66.885 66.078 0.807 RESID 17 (V): CB 31.753 31.753 31.181 0.572 RESID 17 (V): H 8.360 8.360 8.208 0.152 RESID 18 (F): N 121.885 121.885 122.287 -0.402 RESID 18 (F): HA 4.474 4.474 4.404 0.070 RESID 18 (F): CA 59.090 59.090 62.210 -3.120 RESID 18 (F): CB 39.585 39.585 39.174 0.411 RESID 18 (F): H 8.552 8.552 8.073 0.479 RESID 19 (V): N 116.866 116.866 118.849 -1.983 RESID 19 (V): HA 3.264 3.264 3.071 0.193 RESID 19 (V): CA 67.236 67.236 66.617 0.619 RESID 19 (V): CB 31.439 31.439 31.050 0.388 RESID 19 (V): H 8.150 8.150 8.309 -0.159 RESID 20 (S): N 116.718 116.718 115.649 1.069 RESID 20 (S): HA 4.155 4.155 3.745 0.410 RESID 20 (S): CA 62.654 62.654 62.033 0.621 RESID 20 (S): H 8.154 8.154 7.886 0.268 RESID 21 (R): N 122.066 122.066 121.041 1.025 RESID 21 (R): HA 4.197 4.197 3.946 0.251 RESID 21 (R): CA 58.669 58.669 58.585 0.084 RESID 21 (R): CB 29.901 29.901 29.355 0.546 RESID 21 (R): H 8.517 8.517 7.757 0.760 RESID 22 (L): N 120.129 120.129 121.198 -1.069 RESID 22 (L): HA 3.757 3.757 3.902 -0.145 RESID 22 (L): CA 57.837 57.837 58.893 -1.056 RESID 22 (L): CB 42.262 42.262 41.636 0.626 RESID 22 (L): H 7.962 7.962 7.742 0.220 RESID 23 (W): N 119.889 119.889 117.448 2.441 RESID 23 (W): HA 3.622 3.622 4.648 -1.026 RESID 23 (W): CA 61.889 61.889 58.231 3.658 RESID 23 (W): CB 28.090 28.090 28.459 -0.369 RESID 23 (W): H 8.846 8.846 7.742 1.104 RESID 24 (D): N 118.120 118.120 114.961 3.159 RESID 24 (D): HA 4.551 4.551 4.546 0.005 RESID 24 (D): CA 56.694 56.694 55.776 0.918 RESID 24 (D): CB 40.935 40.935 40.905 0.030 RESID 24 (D): H 7.946 7.946 7.479 0.467 RESID 25 (L): N 120.219 120.219 118.839 1.380 RESID 25 (L): HA 4.169 4.169 3.926 0.243 RESID 25 (L): CA 56.130 56.130 56.049 0.081 RESID 25 (L): CB 42.779 42.779 42.564 0.215 RESID 25 (L): H 7.779 7.779 7.231 0.548 RESID 26 (D): N 118.912 118.912 117.765 1.147 RESID 26 (D): HA 4.832 4.832 4.604 0.228 RESID 26 (D): CA 51.875 51.875 54.051 -2.176 RESID 26 (D): CB 39.658 39.658 39.732 -0.074 RESID 26 (D): H 7.576 7.576 8.097 -0.521 RESID 27 (K): N 126.220 126.220 123.623 2.597 RESID 27 (K): CA 58.093 58.093 59.090 -0.998 RESID 27 (K): CB 32.293 32.293 32.425 -0.132 RESID 27 (K): H 7.874 7.874 8.074 -0.200 RESID 28 (L): HA 4.109 4.109 4.146 -0.037 RESID 28 (L): CA 55.009 55.009 56.292 -1.284 RESID 28 (L): CB 41.765 41.765 42.004 -0.239 RESID 29 (G): N 110.548 110.548 106.475 4.073 RESID 29 (G): CA 45.767 45.767 44.641 1.126 RESID 29 (G): H 7.291 7.291 7.733 -0.442 RESID 30 (M): N 121.581 121.581 119.376 2.205 RESID 30 (M): HA 3.665 3.665 4.678 -1.013 RESID 30 (M): CA 57.567 57.567 55.246 2.321 RESID 30 (M): CB 31.869 31.869 34.555 -2.686 RESID 30 (M): H 8.457 8.457 7.852 0.605 RESID 31 (F): N 123.012 123.012 125.577 -2.565 RESID 31 (F): HA 4.970 4.970 4.495 0.475 RESID 31 (F): CA 56.453 56.453 56.897 -0.444 RESID 31 (F): CB 39.376 39.376 40.565 -1.189 RESID 31 (F): H 10.538 10.538 8.569 1.969 RESID 32 (H): N 117.612 117.612 121.193 -3.581 RESID 32 (H): HA 3.708 3.708 4.670 -0.962 RESID 32 (H): CA 57.674 57.674 55.161 2.513 RESID 32 (H): CB 31.586 31.586 28.641 2.945 RESID 32 (H): H 6.500 6.500 8.133 -1.633 RESID 33 (H): N 114.240 114.240 116.898 -2.658 RESID 33 (H): CB 42.106 42.106 31.487 10.619 RESID 33 (H): H 8.256 8.256 7.748 0.508 RESID 34 (P): HA 4.334 4.334 4.258 0.076 RESID 34 (P): CA 62.692 62.692 62.684 0.007 RESID 34 (P): CB 31.967 31.967 32.099 -0.132 RESID 35 (V): N 124.101 124.101 122.921 1.180 RESID 35 (V): HA 3.621 3.621 3.825 -0.204 RESID 35 (V): CA 62.897 62.897 62.224 0.673 RESID 35 (V): CB 32.334 32.334 32.127 0.207 RESID 35 (V): H 8.429 8.429 7.899 0.530 RESID 36 (S): N 122.295 122.295 119.547 2.748 RESID 36 (S): HA 4.477 4.477 4.400 0.077 RESID 36 (S): CA 56.878 56.878 57.483 -0.605 RESID 36 (S): CB 63.981 63.981 64.749 -0.768 RESID 36 (S): H 8.665 8.665 8.341 0.324 RESID 37 (A): N 130.225 130.225 131.310 -1.085 RESID 37 (A): HA 4.103 4.103 4.352 -0.249 RESID 37 (A): CA 53.958 53.958 54.336 -0.378 RESID 37 (A): CB 18.481 18.481 18.703 -0.223 RESID 37 (A): H 8.926 8.926 8.783 0.143 RESID 38 (E): N 115.484 115.484 117.820 -2.336 RESID 38 (E): HA 3.979 3.979 4.099 -0.120 RESID 38 (E): CA 58.258 58.258 58.856 -0.598 RESID 38 (E): CB 29.716 29.716 29.327 0.389 RESID 38 (E): H 7.994 7.994 8.087 -0.093 RESID 39 (E): N 118.196 118.196 117.780 0.416 RESID 39 (E): CA 57.582 57.582 57.213 0.369 RESID 39 (E): CB 30.764 30.764 31.201 -0.437 RESID 39 (E): H 7.381 7.381 7.638 -0.257 RESID 40 (L): N 118.767 118.767 120.838 -2.071 RESID 40 (L): CA 52.073 52.073 52.347 -0.274 RESID 40 (L): CB 39.898 39.898 43.693 -3.795 RESID 40 (L): H 7.585 7.585 7.775 -0.190 RESID 41 (P): HA 4.597 4.597 4.413 0.184 RESID 41 (P): CA 65.028 65.028 64.910 0.117 RESID 41 (P): CB 32.122 32.122 31.706 0.417 RESID 42 (D): N 114.709 114.709 114.848 -0.139 RESID 42 (D): HA 4.624 4.624 4.616 0.008 RESID 42 (D): CA 53.883 53.883 52.294 1.589 RESID 42 (D): CB 40.776 40.776 39.504 1.272 RESID 42 (D): H 8.361 8.361 8.279 0.082 RESID 43 (Y): N 124.466 124.466 122.644 1.822 RESID 43 (Y): HA 3.720 3.720 3.903 -0.183 RESID 43 (Y): CA 62.349 62.349 62.596 -0.247 RESID 43 (Y): CB 39.263 39.263 37.897 1.366 RESID 43 (Y): H 7.871 7.871 7.669 0.202 RESID 44 (H): N 114.631 114.631 115.721 -1.090 RESID 44 (H): HA 4.427 4.427 3.673 0.754 RESID 44 (H): CA 58.183 58.183 59.118 -0.935 RESID 44 (H): CB 29.253 29.253 29.479 -0.226 RESID 44 (H): H 8.703 8.703 8.698 0.005 RESID 45 (T): N 113.031 113.031 114.558 -1.527 RESID 45 (T): HA 4.107 4.107 4.096 0.011 RESID 45 (T): CA 63.732 63.732 64.671 -0.939 RESID 45 (T): CB 69.078 69.078 69.040 0.038 RESID 45 (T): H 7.446 7.446 7.709 -0.263 RESID 46 (V): N 120.501 120.501 119.916 0.585 RESID 46 (V): HA 3.906 3.906 4.022 -0.116 RESID 46 (V): CA 64.057 64.057 63.815 0.242 RESID 46 (V): CB 33.782 33.782 32.617 1.165 RESID 46 (V): H 7.244 7.244 7.558 -0.314 RESID 47 (I): N 121.637 121.637 115.607 6.030 RESID 47 (I): HA 3.982 3.982 4.196 -0.214 RESID 47 (I): CA 57.437 57.437 61.368 -3.931 RESID 47 (I): CB 35.105 35.105 39.829 -4.724 RESID 47 (I): H 8.033 8.033 7.960 0.073 RESID 48 (K): N 124.243 124.243 116.864 7.379 RESID 48 (K): HA 4.156 4.156 3.176 0.980 RESID 48 (K): CA 57.000 57.000 57.347 -0.347 RESID 48 (K): CB 32.759 32.759 31.273 1.486 RESID 48 (K): H 7.967 7.967 7.090 0.877 RESID 49 (R): N 118.590 118.590 118.577 0.013 RESID 49 (R): HA 4.754 4.754 4.678 0.076 RESID 49 (R): CA 53.323 53.323 52.844 0.478 RESID 49 (R): CB 30.631 30.631 31.274 -0.643 RESID 49 (R): H 8.246 8.246 7.904 0.342 RESID 50 (P): HA 4.126 4.126 4.659 -0.533 RESID 50 (P): CA 63.013 63.013 62.864 0.149 RESID 50 (P): CB 32.758 32.758 32.075 0.683 RESID 51 (V): N 120.644 120.644 123.796 -3.152 RESID 51 (V): HA 4.327 4.327 4.360 -0.033 RESID 51 (V): CA 62.587 62.587 61.270 1.317 RESID 51 (V): CB 34.832 34.832 35.688 -0.856 RESID 51 (V): H 8.260 8.260 8.244 0.016 RESID 52 (D): N 121.640 121.640 123.231 -1.591 RESID 52 (D): HA 4.831 4.831 4.828 0.003 RESID 52 (D): CA 53.352 53.352 52.882 0.470 RESID 52 (D): CB 44.185 44.185 44.083 0.102 RESID 52 (D): H 7.311 7.311 8.165 -0.854 RESID 53 (L): N 117.277 117.277 124.846 -7.569 RESID 53 (L): HA 6.614 6.614 4.064 2.550 RESID 53 (L): CA 58.591 58.591 58.809 -0.218 RESID 53 (L): CB 43.312 43.312 42.204 1.108 RESID 53 (L): H 9.198 9.198 8.334 0.864 RESID 54 (S): N 118.173 118.173 113.787 4.386 RESID 54 (S): CA 63.185 63.185 61.801 1.384 RESID 54 (S): H 8.602 8.602 7.939 0.663 RESID 55 (S): HA 4.308 4.308 4.204 0.104 RESID 55 (S): CA 61.996 61.996 61.782 0.214 RESID 55 (S): CB 62.179 62.179 62.798 -0.619 RESID 56 (I): N 125.099 125.099 123.042 2.057 RESID 56 (I): HA 4.300 4.300 3.783 0.517 RESID 56 (I): CA 65.420 65.420 65.606 -0.186 RESID 56 (I): CB 38.715 38.715 37.892 0.823 RESID 56 (I): H 8.219 8.219 8.122 0.097 RESID 57 (R): N 120.283 120.283 120.160 0.123 RESID 57 (R): HA 3.810 3.810 3.989 -0.179 RESID 57 (R): CA 60.960 60.960 58.843 2.117 RESID 57 (R): CB 30.303 30.303 29.517 0.786 RESID 57 (R): H 8.444 8.444 8.084 0.360 RESID 58 (D): N 117.502 117.502 117.769 -0.267 RESID 58 (D): HA 4.365 4.365 4.493 -0.128 RESID 58 (D): CA 57.577 57.577 57.306 0.272 RESID 58 (D): CB 41.510 41.510 40.708 0.802 RESID 58 (D): H 8.278 8.278 8.390 -0.112 RESID 59 (G): N 106.787 106.787 108.553 -1.766 RESID 59 (G): CA 47.719 47.719 47.115 0.604 RESID 59 (G): H 8.211 8.211 8.314 -0.103 RESID 60 (I): N 122.919 122.919 122.329 0.590 RESID 60 (I): HA 4.107 4.107 3.812 0.295 RESID 60 (I): CA 66.269 66.269 63.615 2.654 RESID 60 (I): CB 38.276 38.276 37.178 1.099 RESID 60 (I): H 8.754 8.754 8.137 0.617 RESID 61 (E): N 118.586 118.586 119.534 -0.948 RESID 61 (E): HA 4.053 4.053 3.931 0.122 RESID 61 (E): CA 59.736 59.736 58.832 0.904 RESID 61 (E): CB 29.789 29.789 29.636 0.153 RESID 61 (E): H 8.312 8.312 7.615 0.697 RESID 62 (K): N 116.410 116.410 116.282 0.128 RESID 62 (K): HA 4.265 4.265 4.276 -0.011 RESID 62 (K): CA 56.972 56.972 56.093 0.879 RESID 62 (K): CB 33.448 33.448 33.071 0.377 RESID 62 (K): H 8.386 8.386 7.670 0.716 RESID 63 (G): N 108.369 108.369 108.251 0.118 RESID 63 (G): CA 46.529 46.529 45.337 1.192 RESID 63 (G): H 7.794 7.794 8.017 -0.223 RESID 64 (T): N 112.951 112.951 115.019 -2.068 RESID 64 (T): HA 3.852 3.852 3.860 -0.008 RESID 64 (T): CA 63.448 63.448 65.817 -2.369 RESID 64 (T): CB 68.247 68.247 68.948 -0.701 RESID 64 (T): H 8.541 8.541 8.323 0.218 RESID 65 (Y): N 118.411 118.411 119.135 -0.724 RESID 65 (Y): HA 4.500 4.500 4.440 0.060 RESID 65 (Y): CA 57.596 57.596 58.766 -1.170 RESID 65 (Y): CB 40.730 40.730 38.803 1.927 RESID 65 (Y): H 7.191 7.191 8.048 -0.857 RESID 66 (A): N 123.133 123.133 117.984 5.149 RESID 66 (A): HA 3.917 3.917 4.542 -0.625 RESID 66 (A): CA 52.734 52.734 52.671 0.063 RESID 66 (A): CB 20.379 20.379 20.808 -0.429 RESID 66 (A): H 9.032 9.032 8.558 0.474 RESID 67 (T): N 103.589 103.589 109.260 -5.671 RESID 67 (T): HA 4.839 4.839 4.693 0.146 RESID 67 (T): CA 60.855 60.855 61.303 -0.449 RESID 67 (T): CB 73.682 73.682 69.481 4.200 RESID 67 (T): H 7.363 7.363 7.473 -0.110 RESID 68 (D): N 122.642 122.642 120.829 1.813 RESID 68 (D): HA 4.411 4.411 4.286 0.125 RESID 68 (D): CA 57.405 57.405 57.139 0.266 RESID 68 (D): CB 41.087 41.087 40.067 1.020 RESID 68 (D): H 8.856 8.856 8.586 0.270 RESID 69 (V): N 120.437 120.437 119.652 0.785 RESID 69 (V): HA 3.475 3.475 3.801 -0.326 RESID 69 (V): CA 66.100 66.100 65.732 0.368 RESID 69 (V): CB 31.814 31.814 30.945 0.869 RESID 69 (V): H 7.926 7.926 7.874 0.052 RESID 70 (D): N 120.353 120.353 120.084 0.269 RESID 70 (D): HA 4.503 4.503 4.427 0.076 RESID 70 (D): CA 58.077 58.077 57.648 0.429 RESID 70 (D): CB 41.656 41.656 40.834 0.822 RESID 70 (D): H 7.752 7.752 8.199 -0.447 RESID 71 (V): N 120.008 120.008 120.787 -0.779 RESID 71 (V): HA 3.011 3.011 3.674 -0.663 RESID 71 (V): CA 66.773 66.773 66.570 0.203 RESID 71 (V): CB 31.227 31.227 31.666 -0.439 RESID 71 (V): H 6.981 6.981 8.138 -1.157 RESID 72 (Q): N 118.564 118.564 120.102 -1.538 RESID 72 (Q): HA 3.824 3.824 3.957 -0.133 RESID 72 (Q): CA 60.831 60.831 59.085 1.746 RESID 72 (Q): CB 29.890 29.890 28.224 1.666 RESID 72 (Q): H 7.853 7.853 8.225 -0.372 RESID 73 (N): N 117.665 117.665 118.447 -0.782 RESID 73 (N): HA 4.595 4.595 4.442 0.153 RESID 73 (N): CA 55.341 55.341 56.378 -1.037 RESID 73 (N): CB 37.472 37.472 38.119 -0.647 RESID 73 (N): H 9.084 9.084 8.106 0.978 RESID 74 (D): N 124.148 124.148 120.654 3.494 RESID 74 (D): HA 4.845 4.845 4.366 0.479 RESID 74 (D): CA 57.394 57.394 57.725 -0.331 RESID 74 (D): CB 39.400 39.400 40.975 -1.575 RESID 74 (D): H 7.745 7.745 8.128 -0.383 RESID 75 (V): N 121.980 121.980 119.926 2.054 RESID 75 (V): HA 3.258 3.258 3.506 -0.248 RESID 75 (V): CA 67.125 67.125 65.702 1.423 RESID 75 (V): CB 31.047 31.047 31.076 -0.029 RESID 75 (V): H 7.963 7.963 8.028 -0.065 RESID 76 (A): N 121.703 121.703 122.876 -1.173 RESID 76 (A): HA 3.449 3.449 3.860 -0.411 RESID 76 (A): CB 18.165 18.165 18.263 -0.098 RESID 76 (A): H 8.502 8.502 8.238 0.264 RESID 77 (R): N 119.928 119.928 118.644 1.284 RESID 77 (R): CA 58.957 58.957 59.560 -0.603 RESID 77 (R): CB 30.553 30.553 30.304 0.249 RESID 77 (R): H 7.919 7.919 8.013 -0.094 RESID 78 (M): N 120.866 120.866 118.555 2.311 RESID 78 (M): HA 3.692 3.692 4.201 -0.509 RESID 78 (M): CA 59.481 59.481 59.369 0.112 RESID 78 (M): CB 33.917 33.917 32.560 1.357 RESID 78 (M): H 8.166 8.166 8.169 -0.003 RESID 79 (I): N 120.889 120.889 120.364 0.525 RESID 79 (I): HA 3.455 3.455 3.520 -0.065 RESID 79 (I): CA 66.144 66.144 65.593 0.551 RESID 79 (I): CB 38.638 38.638 37.368 1.270 RESID 79 (I): H 7.837 7.837 8.384 -0.547 RESID 80 (T): N 117.486 117.486 117.049 0.437 RESID 80 (T): HA 4.222 4.222 3.907 0.315 RESID 80 (T): CA 67.350 67.350 67.082 0.269 RESID 80 (T): CB 68.820 68.820 68.342 0.478 RESID 80 (T): H 8.586 8.586 8.282 0.304 RESID 81 (N): N 119.977 119.977 120.659 -0.682 RESID 81 (N): HA 4.285 4.285 4.522 -0.237 RESID 81 (N): CA 55.398 55.398 56.280 -0.882 RESID 81 (N): CB 37.743 37.743 38.237 -0.494 RESID 81 (N): H 8.997 8.997 8.243 0.754 RESID 82 (A): N 120.346 120.346 123.286 -2.940 RESID 82 (A): HA 3.892 3.892 4.260 -0.368 RESID 82 (A): CA 55.178 55.178 55.165 0.013 RESID 82 (A): CB 18.984 18.984 18.618 0.366 RESID 82 (A): H 7.204 7.204 8.137 -0.933 RESID 83 (L): N 119.805 119.805 119.621 0.184 RESID 83 (L): HA 4.173 4.173 4.105 0.068 RESID 83 (L): CA 56.799 56.799 58.190 -1.391 RESID 83 (L): CB 41.423 41.423 42.107 -0.684 RESID 83 (L): H 7.918 7.918 8.314 -0.396 RESID 84 (E): N 117.889 117.889 119.447 -1.558 RESID 84 (E): HA 4.210 4.210 4.038 0.172 RESID 84 (E): CA 57.965 57.965 59.251 -1.286 RESID 84 (E): CB 30.087 30.087 29.721 0.366 RESID 84 (E): H 8.031 8.031 8.180 -0.149 RESID 85 (Y): N 116.330 116.330 118.672 -2.342 RESID 85 (Y): HA 4.181 4.181 4.505 -0.324 RESID 85 (Y): CA 61.138 61.138 59.456 1.682 RESID 85 (Y): CB 40.665 40.665 39.757 0.908 RESID 85 (Y): H 8.179 8.179 8.088 0.091 RESID 86 (N): N 113.714 113.714 118.225 -4.511 RESID 86 (N): HA 4.457 4.457 4.384 0.073 RESID 86 (N): CA 53.712 53.712 54.433 -0.721 RESID 86 (N): CB 41.230 41.230 38.467 2.763 RESID 86 (N): H 7.411 7.411 8.379 -0.968 RESID 87 (A): N 122.163 122.163 122.860 -0.697 RESID 87 (A): HA 4.080 4.080 4.405 -0.325 RESID 87 (A): CA 51.768 51.768 53.039 -1.271 RESID 87 (A): CB 19.004 19.004 17.729 1.276 RESID 87 (A): H 8.665 8.665 7.728 0.937 RESID 88 (K): N 124.465 124.465 121.653 2.812 RESID 88 (K): HA 2.170 2.170 4.317 -2.147 RESID 88 (K): CA 58.137 58.137 56.382 1.755 RESID 88 (K): CB 31.508 31.508 32.441 -0.932 RESID 88 (K): H 8.604 8.604 7.904 0.700 RESID 89 (G): N 111.214 111.214 108.130 3.084 RESID 89 (G): CA 45.256 45.256 44.722 0.534 RESID 89 (G): H 6.965 6.965 8.091 -1.126 RESID 90 (S): N 116.153 116.153 116.066 0.087 RESID 90 (S): HA 4.524 4.524 4.137 0.387 RESID 90 (S): CA 58.340 58.340 61.530 -3.190 RESID 90 (S): CB 66.082 66.082 62.562 3.520 RESID 90 (S): H 8.005 8.005 8.256 -0.251 RESID 91 (T): N 117.085 117.085 117.642 -0.557 RESID 91 (T): HA 3.892 3.892 4.206 -0.314 RESID 91 (T): CA 65.645 65.645 66.012 -0.367 RESID 91 (T): CB 67.919 67.919 68.907 -0.988 RESID 91 (T): H 8.945 8.945 8.271 0.674 RESID 92 (W): N 121.387 121.387 122.710 -1.323 RESID 92 (W): HA 4.266 4.266 4.274 -0.008 RESID 92 (W): CA 60.153 60.153 60.932 -0.779 RESID 92 (W): CB 28.800 28.800 29.090 -0.290 RESID 92 (W): H 7.834 7.834 7.936 -0.102 RESID 93 (Y): N 120.162 120.162 119.076 1.086 RESID 93 (Y): HA 3.729 3.729 4.126 -0.397 RESID 93 (Y): CA 62.268 62.268 60.901 1.367 RESID 93 (Y): CB 40.168 40.168 37.626 2.542 RESID 93 (Y): H 7.640 7.640 8.371 -0.731 RESID 94 (Q): N 116.090 116.090 117.532 -1.442 RESID 94 (Q): HA 4.031 4.031 3.637 0.394 RESID 94 (Q): CA 59.147 59.147 59.013 0.134 RESID 94 (Q): CB 28.710 28.710 28.476 0.234 RESID 94 (Q): H 8.427 8.427 7.726 0.701 RESID 95 (E): N 120.712 120.712 120.733 -0.021 RESID 95 (E): HA 4.253 4.253 4.024 0.229 RESID 95 (E): CA 59.384 59.384 59.491 -0.107 RESID 95 (E): CB 28.593 28.593 29.442 -0.848 RESID 95 (E): H 8.154 8.154 8.003 0.151 RESID 96 (A): N 122.972 122.972 121.804 1.168 RESID 96 (A): HA 4.071 4.071 4.085 -0.014 RESID 96 (A): CA 56.126 56.126 55.199 0.927 RESID 96 (A): CB 17.660 17.660 18.512 -0.852 RESID 96 (A): H 8.293 8.293 8.177 0.116 RESID 97 (M): N 118.331 118.331 118.229 0.102 RESID 97 (M): HA 4.285 4.285 4.203 0.082 RESID 97 (M): CA 57.400 57.400 57.195 0.205 RESID 97 (M): CB 30.752 30.752 32.195 -1.443 RESID 97 (M): H 8.601 8.601 8.148 0.453 RESID 98 (S): N 116.634 116.634 115.933 0.701 RESID 98 (S): HA 4.311 4.311 4.156 0.155 RESID 98 (S): CA 62.132 62.132 60.984 1.148 RESID 98 (S): H 7.942 7.942 8.262 -0.320 RESID 99 (F): N 123.747 123.747 123.673 0.074 RESID 99 (F): HA 4.128 4.128 4.327 -0.199 RESID 99 (F): CA 61.828 61.828 61.405 0.423 RESID 99 (F): CB 38.295 38.295 39.338 -1.043 RESID 99 (F): H 8.679 8.679 8.400 0.279 RESID 100 (R): N 121.985 121.985 119.457 2.528 RESID 100 (R): HA 4.119 4.119 4.214 -0.095 RESID 100 (R): CA 59.997 59.997 59.366 0.631 RESID 100 (R): CB 29.728 29.728 29.804 -0.076 RESID 100 (R): H 8.862 8.862 8.429 0.433 RESID 101 (K): N 115.069 115.069 115.590 -0.521 RESID 101 (K): HA 4.250 4.250 4.214 0.036 RESID 101 (K): CA 58.261 58.261 58.772 -0.511 RESID 101 (K): CB 33.434 33.434 32.302 1.132 RESID 101 (K): H 7.666 7.666 7.418 0.248 RESID 102 (T): N 108.543 108.543 112.135 -3.592 RESID 102 (T): HA 4.633 4.633 4.523 0.110 RESID 102 (T): CA 62.886 62.886 61.722 1.164 RESID 102 (T): CB 71.786 71.786 69.794 1.992 RESID 102 (T): H 7.559 7.559 7.975 -0.416 RESID 103 (Y): N 122.299 122.299 123.884 -1.585 RESID 103 (Y): HA 4.169 4.169 4.269 -0.100 RESID 103 (Y): CA 62.414 62.414 61.616 0.798 RESID 103 (Y): CB 36.681 36.681 38.674 -1.993 RESID 103 (Y): H 8.795 8.795 8.287 0.508 RESID 104 (L): N 121.843 121.843 115.616 6.227 RESID 104 (L): HA 3.644 3.644 4.239 -0.595 RESID 104 (L): CA 57.552 57.552 57.967 -0.415 RESID 104 (L): CB 40.322 40.322 41.410 -1.087 RESID 104 (L): H 7.528 7.528 7.362 0.166 RESID 105 (D): N 121.854 121.854 119.867 1.987 RESID 105 (D): HA 4.330 4.330 4.462 -0.132 RESID 105 (D): CA 57.395 57.395 56.784 0.611 RESID 105 (D): CB 40.579 40.579 40.853 -0.274 RESID 105 (D): H 7.788 7.788 7.967 -0.179 RESID 106 (L): N 119.721 119.721 117.413 2.308 RESID 106 (L): HA 3.982 3.982 4.224 -0.242 RESID 106 (L): CA 57.700 57.700 57.049 0.651 RESID 106 (L): CB 41.721 41.721 41.452 0.269 RESID 106 (L): H 7.900 7.900 7.925 -0.025 RESID 107 (A): N 125.543 125.543 119.190 6.353 RESID 107 (A): HA 3.016 3.016 4.572 -1.556 RESID 107 (A): CA 55.647 55.647 51.391 4.256 RESID 107 (A): CB 17.073 17.073 19.037 -1.964 RESID 107 (A): H 8.317 8.317 7.220 1.097 RESID 108 (R): N 120.270 120.270 118.147 2.123 RESID 108 (R): HA 3.954 3.954 4.326 -0.372 RESID 108 (R): CA 59.464 59.464 57.517 1.947 RESID 108 (R): CB 29.618 29.618 30.311 -0.693 RESID 108 (R): H 7.682 7.682 7.995 -0.313 RESID 109 (Q): N 119.528 119.528 120.761 -1.233 RESID 109 (Q): HA 3.979 3.979 4.201 -0.222 RESID 109 (Q): CA 58.464 58.464 58.588 -0.124 RESID 109 (Q): CB 28.978 28.978 29.038 -0.060 RESID 109 (Q): H 8.455 8.455 8.110 0.345 RESID 110 (S): N 113.069 113.069 114.888 -1.819 RESID 110 (S): HA 4.335 4.335 4.372 -0.037 RESID 110 (S): CA 59.317 59.317 59.236 0.081 RESID 110 (S): CB 64.083 64.083 63.520 0.562 RESID 110 (S): H 7.394 7.394 8.056 -0.662 N HA C CA CB H RESID 3 (K): 1.865 0.117 ----- 0.724 1.555 0.007 RESID 4 (N): -1.456 0.050 ----- -0.617 -0.156 0.032 RESID 5 (E): 2.098 0.198 ----- -1.597 -0.055 -0.301 RESID 6 (R): 4.840 0.295 ----- 0.505 -1.661 0.766 RESID 7 (D): -1.694 -0.076 ----- 1.448 -0.029 0.045 RESID 8 (T): 4.205 0.462 ----- -2.326 1.452 0.105 RESID 9 (S): 4.140 -0.305 ----- 0.657 -0.548 0.679 RESID 10 (F): 6.328 ----- ----- -0.436 0.445 0.952 RESID 11 (N): ----- -0.091 ----- -0.646 -1.657 ----- RESID 12 (K): -1.351 -0.967 ----- 1.149 0.090 -0.671 RESID 13 (N): -2.259 -0.185 ----- 0.329 -0.180 0.516 RESID 14 (G): 0.201 ----- ----- 0.524 ----- -0.298 RESID 15 (C): -0.800 0.057 ----- 3.717 -0.694 0.828 RESID 16 (L): -1.923 0.062 ----- -0.091 -1.131 0.062 RESID 17 (V): 7.198 0.011 ----- 0.807 0.572 0.152 RESID 18 (F): -0.402 0.070 ----- -3.120 0.411 0.479 RESID 19 (V): -1.983 0.193 ----- 0.619 0.388 -0.159 RESID 20 (S): 1.069 0.410 ----- 0.621 ----- 0.268 RESID 21 (R): 1.025 0.251 ----- 0.084 0.546 0.760 RESID 22 (L): -1.069 -0.145 ----- -1.056 0.626 0.220 RESID 23 (W): 2.441 -1.026 ----- 3.658 -0.369 1.104 RESID 24 (D): 3.159 0.005 ----- 0.918 0.030 0.467 RESID 25 (L): 1.380 0.243 ----- 0.081 0.215 0.548 RESID 26 (D): 1.147 0.228 ----- -2.176 -0.074 -0.521 RESID 27 (K): 2.597 ----- ----- -0.998 -0.132 -0.200 RESID 28 (L): ----- -0.037 ----- -1.284 -0.239 ----- RESID 29 (G): 4.073 ----- ----- 1.126 ----- -0.442 RESID 30 (M): 2.205 -1.013 ----- 2.321 -2.686 0.605 RESID 31 (F): -2.565 0.475 ----- -0.444 -1.189 1.969 RESID 32 (H): -3.581 -0.962 ----- 2.513 2.945 -1.633 RESID 33 (H): -2.658 ----- ----- ----- 10.619 0.508 RESID 34 (P): ----- 0.076 ----- 0.007 -0.132 ----- RESID 35 (V): 1.180 -0.204 ----- 0.673 0.207 0.530 RESID 36 (S): 2.748 0.077 ----- -0.605 -0.768 0.324 RESID 37 (A): -1.085 -0.249 ----- -0.378 -0.223 0.143 RESID 38 (E): -2.336 -0.120 ----- -0.598 0.389 -0.093 RESID 39 (E): 0.416 ----- ----- 0.369 -0.437 -0.257 RESID 40 (L): -2.071 ----- ----- -0.274 -3.795 -0.190 RESID 41 (P): ----- 0.184 ----- 0.117 0.417 ----- RESID 42 (D): -0.139 0.008 ----- 1.589 1.272 0.082 RESID 43 (Y): 1.822 -0.183 ----- -0.247 1.366 0.202 RESID 44 (H): -1.090 0.754 ----- -0.935 -0.226 0.005 RESID 45 (T): -1.527 0.011 ----- -0.939 0.038 -0.263 RESID 46 (V): 0.585 -0.116 ----- 0.242 1.165 -0.314 RESID 47 (I): 6.030 -0.214 ----- -3.931 -4.724 0.073 RESID 48 (K): 7.379 0.980 ----- -0.347 1.486 0.877 RESID 49 (R): 0.013 0.076 ----- 0.478 -0.643 0.342 RESID 50 (P): ----- -0.533 ----- 0.149 0.683 ----- RESID 51 (V): -3.152 -0.033 ----- 1.317 -0.856 0.016 RESID 52 (D): -1.591 0.003 ----- 0.470 0.102 -0.854 RESID 53 (L): -7.569 2.550 ----- -0.218 1.108 0.864 RESID 54 (S): 4.386 ----- ----- 1.384 ----- 0.663 RESID 55 (S): ----- 0.104 ----- 0.214 -0.619 ----- RESID 56 (I): 2.057 0.517 ----- -0.186 0.823 0.097 RESID 57 (R): 0.123 -0.179 ----- 2.117 0.786 0.360 RESID 58 (D): -0.267 -0.128 ----- 0.272 0.802 -0.112 RESID 59 (G): -1.766 ----- ----- 0.604 ----- -0.103 RESID 60 (I): 0.590 0.295 ----- 2.654 1.099 0.617 RESID 61 (E): -0.948 0.122 ----- 0.904 0.153 0.697 RESID 62 (K): 0.128 -0.011 ----- 0.879 0.377 0.716 RESID 63 (G): 0.118 ----- ----- 1.192 ----- -0.223 RESID 64 (T): -2.068 -0.008 ----- -2.369 -0.701 0.218 RESID 65 (Y): -0.724 0.060 ----- -1.170 1.927 -0.857 RESID 66 (A): 5.149 -0.625 ----- 0.063 -0.429 0.474 RESID 67 (T): -5.671 0.146 ----- -0.449 4.200 -0.110 RESID 68 (D): 1.813 0.125 ----- 0.266 1.020 0.270 RESID 69 (V): 0.785 -0.326 ----- 0.368 0.869 0.052 RESID 70 (D): 0.269 0.076 ----- 0.429 0.822 -0.447 RESID 71 (V): -0.779 -0.663 ----- 0.203 -0.439 -1.157 RESID 72 (Q): -1.538 -0.133 ----- 1.746 1.666 -0.372 RESID 73 (N): -0.782 0.153 ----- -1.037 -0.647 0.978 RESID 74 (D): 3.494 0.479 ----- -0.331 -1.575 -0.383 RESID 75 (V): 2.054 -0.248 ----- 1.423 -0.029 -0.065 RESID 76 (A): -1.173 -0.411 ----- ----- -0.098 0.264 RESID 77 (R): 1.284 ----- ----- -0.603 0.249 -0.094 RESID 78 (M): 2.311 -0.509 ----- 0.112 1.357 -0.003 RESID 79 (I): 0.525 -0.065 ----- 0.551 1.270 -0.547 RESID 80 (T): 0.437 0.315 ----- 0.269 0.478 0.304 RESID 81 (N): -0.682 -0.237 ----- -0.882 -0.494 0.754 RESID 82 (A): -2.940 -0.368 ----- 0.013 0.366 -0.933 RESID 83 (L): 0.184 0.068 ----- -1.391 -0.684 -0.396 RESID 84 (E): -1.558 0.172 ----- -1.286 0.366 -0.149 RESID 85 (Y): -2.342 -0.324 ----- 1.682 0.908 0.091 RESID 86 (N): -4.511 0.073 ----- -0.721 2.763 -0.968 RESID 87 (A): -0.697 -0.325 ----- -1.271 1.276 0.937 RESID 88 (K): 2.812 -2.147 ----- 1.755 -0.932 0.700 RESID 89 (G): 3.084 ----- ----- 0.534 ----- -1.126 RESID 90 (S): 0.087 0.387 ----- -3.190 3.520 -0.251 RESID 91 (T): -0.557 -0.314 ----- -0.367 -0.988 0.674 RESID 92 (W): -1.323 -0.008 ----- -0.779 -0.290 -0.102 RESID 93 (Y): 1.086 -0.397 ----- 1.367 2.542 -0.731 RESID 94 (Q): -1.442 0.394 ----- 0.134 0.234 0.701 RESID 95 (E): -0.021 0.229 ----- -0.107 -0.848 0.151 RESID 96 (A): 1.168 -0.014 ----- 0.927 -0.852 0.116 RESID 97 (M): 0.102 0.082 ----- 0.205 -1.443 0.453 RESID 98 (S): 0.701 0.155 ----- 1.148 ----- -0.320 RESID 99 (F): 0.074 -0.199 ----- 0.423 -1.043 0.279 RESID 100 (R): 2.528 -0.095 ----- 0.631 -0.076 0.433 RESID 101 (K): -0.521 0.036 ----- -0.511 1.132 0.248 RESID 102 (T): -3.592 0.110 ----- 1.164 1.992 -0.416 RESID 103 (Y): -1.585 -0.100 ----- 0.798 -1.993 0.508 RESID 104 (L): 6.227 -0.595 ----- -0.415 -1.087 0.166 RESID 105 (D): 1.987 -0.132 ----- 0.611 -0.274 -0.179 RESID 106 (L): 2.308 -0.242 ----- 0.651 0.269 -0.025 RESID 107 (A): 6.353 -1.556 ----- 4.256 -1.964 1.097 RESID 108 (R): 2.123 -0.372 ----- 1.947 -0.693 -0.313 RESID 109 (Q): -1.233 -0.222 ----- -0.124 -0.060 0.345 RESID 110 (S): -1.819 -0.037 ----- 0.081 0.562 -0.662 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 102 Average Difference: -0.428 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 102 Average Difference: 0.052 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 107 Average Difference: -0.189 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 101 Average Difference: -0.210 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 102 Average Difference: -0.104 +/- 0.564 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.828 -0.349 RESID 2 (S): CA 58.201 58.201 57.272 0.929 RESID 2 (S): CB 63.944 63.944 64.342 -0.398 RESID 3 (K): N 122.735 122.735 122.345 0.390 RESID 3 (K): HA 4.302 4.302 4.597 -0.295 RESID 3 (K): CA 56.824 56.824 56.164 0.659 RESID 3 (K): CB 33.020 33.020 32.852 0.168 RESID 3 (K): H 8.372 8.372 8.504 -0.132 RESID 4 (N): N 120.046 120.046 119.288 0.758 RESID 4 (N): HA 4.649 4.649 4.717 -0.068 RESID 4 (N): CA 53.347 53.347 52.770 0.577 RESID 4 (N): CB 38.932 38.932 39.193 -0.261 RESID 4 (N): H 8.602 8.602 7.894 0.708 RESID 5 (E): N 121.760 121.760 119.535 2.225 RESID 5 (E): HA 4.242 4.242 4.229 0.013 RESID 5 (E): CA 56.936 56.936 58.013 -1.077 RESID 5 (E): CB 30.339 30.339 29.722 0.617 RESID 5 (E): H 8.438 8.438 8.649 -0.211 RESID 6 (R): N 120.975 120.975 119.612 1.363 RESID 6 (R): HA 4.288 4.288 4.352 -0.064 RESID 6 (R): CA 56.283 56.283 57.230 -0.947 RESID 6 (R): CB 30.593 30.593 31.095 -0.502 RESID 6 (R): H 8.356 8.356 8.168 0.188 RESID 7 (D): N 121.521 121.521 113.535 7.986 RESID 7 (D): HA 4.654 4.654 4.224 0.430 RESID 7 (D): CA 54.654 54.654 55.136 -0.482 RESID 7 (D): CB 41.219 41.219 41.380 -0.161 RESID 7 (D): H 8.388 8.388 8.280 0.108 RESID 8 (T): N 113.888 113.888 113.239 0.649 RESID 8 (T): HA 4.436 4.436 4.349 0.087 RESID 8 (T): CA 61.387 61.387 61.306 0.081 RESID 8 (T): CB 69.623 69.623 68.994 0.629 RESID 8 (T): H 8.148 8.148 7.784 0.364 RESID 9 (S): N 117.862 117.862 115.034 2.828 RESID 9 (S): HA 4.482 4.482 4.556 -0.074 RESID 9 (S): CA 59.079 59.079 58.824 0.255 RESID 9 (S): CB 64.154 64.154 64.085 0.068 RESID 9 (S): H 8.400 8.400 7.615 0.785 RESID 10 (F): N 124.125 124.125 116.688 7.437 RESID 10 (F): CA 55.526 55.526 54.656 0.870 RESID 10 (F): CB 41.210 41.210 40.398 0.812 RESID 10 (F): H 8.319 8.319 7.191 1.128 RESID 11 (N): HA 4.617 4.617 4.772 -0.155 RESID 11 (N): CA 50.779 50.779 51.409 -0.630 RESID 11 (N): CB 37.108 37.108 36.886 0.222 RESID 12 (K): N 125.928 125.928 124.143 1.785 RESID 12 (K): HA 2.998 2.998 3.952 -0.954 RESID 12 (K): CA 60.936 60.936 59.378 1.558 RESID 12 (K): CB 32.665 32.665 32.000 0.665 RESID 12 (K): H 7.891 7.891 7.711 0.180 RESID 13 (N): N 115.119 115.119 118.715 -3.596 RESID 13 (N): HA 4.298 4.298 4.426 -0.128 RESID 13 (N): CA 56.575 56.575 56.550 0.025 RESID 13 (N): CB 37.894 37.894 38.202 -0.308 RESID 13 (N): H 8.658 8.658 8.170 0.488 RESID 14 (G): N 108.366 108.366 107.572 0.794 RESID 14 (G): CA 47.721 47.721 47.545 0.176 RESID 14 (G): H 7.767 7.767 8.752 -0.985 RESID 15 (C): N 120.383 120.383 120.413 -0.030 RESID 15 (C): HA 4.231 4.231 4.230 0.001 RESID 15 (C): CA 65.697 65.697 61.696 4.001 RESID 15 (C): CB 26.602 26.602 26.494 0.107 RESID 15 (C): H 8.323 8.323 7.306 1.017 RESID 16 (L): N 120.420 120.420 122.709 -2.289 RESID 16 (L): HA 4.074 4.074 4.026 0.048 RESID 16 (L): CA 58.346 58.346 58.679 -0.333 RESID 16 (L): CB 41.010 41.010 41.922 -0.912 RESID 16 (L): H 8.126 8.126 8.058 0.068 RESID 17 (V): N 123.733 123.733 117.000 6.733 RESID 17 (V): HA 3.647 3.647 3.687 -0.040 RESID 17 (V): CA 66.885 66.885 65.118 1.767 RESID 17 (V): CB 31.753 31.753 30.651 1.102 RESID 17 (V): H 8.360 8.360 8.137 0.223 RESID 18 (F): N 121.885 121.885 122.171 -0.286 RESID 18 (F): HA 4.474 4.474 3.992 0.482 RESID 18 (F): CA 59.090 59.090 61.972 -2.882 RESID 18 (F): CB 39.585 39.585 38.997 0.588 RESID 18 (F): H 8.552 8.552 7.838 0.714 RESID 19 (V): N 116.866 116.866 118.446 -1.580 RESID 19 (V): HA 3.264 3.264 3.126 0.138 RESID 19 (V): CA 67.236 67.236 66.883 0.353 RESID 19 (V): CB 31.439 31.439 31.360 0.079 RESID 19 (V): H 8.150 8.150 8.238 -0.088 RESID 20 (S): N 116.718 116.718 115.820 0.898 RESID 20 (S): HA 4.155 4.155 3.924 0.231 RESID 20 (S): CA 62.654 62.654 61.957 0.697 RESID 20 (S): H 8.154 8.154 7.952 0.202 RESID 21 (R): N 122.066 122.066 121.333 0.733 RESID 21 (R): HA 4.197 4.197 4.102 0.095 RESID 21 (R): CA 58.669 58.669 58.066 0.603 RESID 21 (R): CB 29.901 29.901 29.283 0.618 RESID 21 (R): H 8.517 8.517 7.806 0.711 RESID 22 (L): N 120.129 120.129 122.070 -1.941 RESID 22 (L): HA 3.757 3.757 4.273 -0.516 RESID 22 (L): CA 57.837 57.837 58.942 -1.105 RESID 22 (L): CB 42.262 42.262 41.606 0.656 RESID 22 (L): H 7.962 7.962 7.731 0.231 RESID 23 (W): N 119.889 119.889 117.479 2.410 RESID 23 (W): HA 3.622 3.622 4.439 -0.817 RESID 23 (W): CA 61.889 61.889 59.580 2.309 RESID 23 (W): CB 28.090 28.090 28.495 -0.405 RESID 23 (W): H 8.846 8.846 8.177 0.669 RESID 24 (D): N 118.120 118.120 117.061 1.059 RESID 24 (D): HA 4.551 4.551 4.553 -0.002 RESID 24 (D): CA 56.694 56.694 56.892 -0.197 RESID 24 (D): CB 40.935 40.935 41.619 -0.684 RESID 24 (D): H 7.946 7.946 7.497 0.449 RESID 25 (L): N 120.219 120.219 119.058 1.161 RESID 25 (L): HA 4.169 4.169 3.874 0.295 RESID 25 (L): CA 56.130 56.130 56.777 -0.647 RESID 25 (L): CB 42.779 42.779 42.016 0.763 RESID 25 (L): H 7.779 7.779 8.167 -0.388 RESID 26 (D): N 118.912 118.912 119.975 -1.063 RESID 26 (D): HA 4.832 4.832 4.532 0.300 RESID 26 (D): CA 51.875 51.875 54.022 -2.147 RESID 26 (D): CB 39.658 39.658 38.892 0.766 RESID 26 (D): H 7.576 7.576 8.015 -0.439 RESID 27 (K): N 126.220 126.220 120.960 5.260 RESID 27 (K): CA 58.093 58.093 58.745 -0.652 RESID 27 (K): CB 32.293 32.293 32.223 0.070 RESID 27 (K): H 7.874 7.874 8.188 -0.314 RESID 28 (L): HA 4.109 4.109 4.183 -0.074 RESID 28 (L): CA 55.009 55.009 56.370 -1.361 RESID 28 (L): CB 41.765 41.765 42.469 -0.705 RESID 29 (G): N 110.548 110.548 107.178 3.370 RESID 29 (G): CA 45.767 45.767 45.243 0.524 RESID 29 (G): H 7.291 7.291 7.880 -0.589 RESID 30 (M): N 121.581 121.581 122.112 -0.531 RESID 30 (M): HA 3.665 3.665 4.363 -0.698 RESID 30 (M): CA 57.567 57.567 54.605 2.962 RESID 30 (M): CB 31.869 31.869 32.108 -0.239 RESID 30 (M): H 8.457 8.457 8.005 0.452 RESID 31 (F): N 123.012 123.012 124.137 -1.125 RESID 31 (F): HA 4.970 4.970 4.489 0.481 RESID 31 (F): CA 56.453 56.453 57.511 -1.058 RESID 31 (F): CB 39.376 39.376 40.769 -1.393 RESID 31 (F): H 10.538 10.538 8.269 2.269 RESID 32 (H): N 117.612 117.612 121.437 -3.825 RESID 32 (H): HA 3.708 3.708 4.801 -1.093 RESID 32 (H): CA 57.674 57.674 55.532 2.142 RESID 32 (H): CB 31.586 31.586 29.358 2.228 RESID 32 (H): H 6.500 6.500 8.270 -1.770 RESID 33 (H): N 114.240 114.240 120.536 -6.296 RESID 33 (H): CB 42.106 42.106 32.084 10.023 RESID 33 (H): H 8.256 8.256 8.194 0.062 RESID 34 (P): HA 4.334 4.334 4.563 -0.229 RESID 34 (P): CA 62.692 62.692 62.486 0.206 RESID 34 (P): CB 31.967 31.967 32.570 -0.603 RESID 35 (V): N 124.101 124.101 121.378 2.723 RESID 35 (V): HA 3.621 3.621 3.821 -0.200 RESID 35 (V): CA 62.897 62.897 61.929 0.968 RESID 35 (V): CB 32.334 32.334 32.307 0.027 RESID 35 (V): H 8.429 8.429 8.152 0.277 RESID 36 (S): N 122.295 122.295 122.924 -0.629 RESID 36 (S): HA 4.477 4.477 4.422 0.055 RESID 36 (S): CA 56.878 56.878 58.310 -1.432 RESID 36 (S): CB 63.981 63.981 64.281 -0.300 RESID 36 (S): H 8.665 8.665 8.526 0.139 RESID 37 (A): N 130.225 130.225 130.149 0.076 RESID 37 (A): HA 4.103 4.103 4.083 0.020 RESID 37 (A): CA 53.958 53.958 54.536 -0.578 RESID 37 (A): CB 18.481 18.481 18.560 -0.079 RESID 37 (A): H 8.926 8.926 8.710 0.216 RESID 38 (E): N 115.484 115.484 117.932 -2.448 RESID 38 (E): HA 3.979 3.979 4.047 -0.068 RESID 38 (E): CA 58.258 58.258 58.842 -0.584 RESID 38 (E): CB 29.716 29.716 28.736 0.980 RESID 38 (E): H 7.994 7.994 8.581 -0.587 RESID 39 (E): N 118.196 118.196 118.469 -0.273 RESID 39 (E): CA 57.582 57.582 56.895 0.687 RESID 39 (E): CB 30.764 30.764 30.863 -0.099 RESID 39 (E): H 7.381 7.381 7.717 -0.336 RESID 40 (L): N 118.767 118.767 121.764 -2.997 RESID 40 (L): CA 52.073 52.073 52.279 -0.206 RESID 40 (L): CB 39.898 39.898 42.688 -2.791 RESID 40 (L): H 7.585 7.585 7.898 -0.313 RESID 41 (P): HA 4.597 4.597 4.553 0.044 RESID 41 (P): CA 65.028 65.028 64.465 0.563 RESID 41 (P): CB 32.122 32.122 31.995 0.127 RESID 42 (D): N 114.709 114.709 116.217 -1.508 RESID 42 (D): HA 4.624 4.624 4.693 -0.069 RESID 42 (D): CA 53.883 53.883 52.171 1.712 RESID 42 (D): CB 40.776 40.776 39.567 1.209 RESID 42 (D): H 8.361 8.361 8.547 -0.186 RESID 43 (Y): N 124.466 124.466 120.169 4.297 RESID 43 (Y): HA 3.720 3.720 4.102 -0.382 RESID 43 (Y): CA 62.349 62.349 61.488 0.861 RESID 43 (Y): CB 39.263 39.263 36.751 2.512 RESID 43 (Y): H 7.871 7.871 7.878 -0.007 RESID 44 (H): N 114.631 114.631 115.949 -1.318 RESID 44 (H): HA 4.427 4.427 3.948 0.479 RESID 44 (H): CA 58.183 58.183 58.462 -0.279 RESID 44 (H): CB 29.253 29.253 29.416 -0.163 RESID 44 (H): H 8.703 8.703 7.791 0.912 RESID 45 (T): N 113.031 113.031 113.443 -0.412 RESID 45 (T): HA 4.107 4.107 4.205 -0.098 RESID 45 (T): CA 63.732 63.732 64.648 -0.916 RESID 45 (T): CB 69.078 69.078 69.452 -0.374 RESID 45 (T): H 7.446 7.446 7.634 -0.188 RESID 46 (V): N 120.501 120.501 120.541 -0.040 RESID 46 (V): HA 3.906 3.906 3.898 0.008 RESID 46 (V): CA 64.057 64.057 65.672 -1.615 RESID 46 (V): CB 33.782 33.782 32.496 1.286 RESID 46 (V): H 7.244 7.244 8.435 -1.191 RESID 47 (I): N 121.637 121.637 118.351 3.286 RESID 47 (I): HA 3.982 3.982 4.411 -0.429 RESID 47 (I): CA 57.437 57.437 59.301 -1.864 RESID 47 (I): CB 35.105 35.105 38.642 -3.537 RESID 47 (I): H 8.033 8.033 7.952 0.081 RESID 48 (K): N 124.243 124.243 124.943 -0.700 RESID 48 (K): HA 4.156 4.156 3.997 0.159 RESID 48 (K): CA 57.000 57.000 57.392 -0.392 RESID 48 (K): CB 32.759 32.759 32.288 0.471 RESID 48 (K): H 7.967 7.967 8.400 -0.433 RESID 49 (R): N 118.590 118.590 120.770 -2.180 RESID 49 (R): HA 4.754 4.754 4.618 0.136 RESID 49 (R): CA 53.323 53.323 54.310 -0.987 RESID 49 (R): CB 30.631 30.631 29.916 0.715 RESID 49 (R): H 8.246 8.246 8.242 0.004 RESID 50 (P): HA 4.126 4.126 4.417 -0.291 RESID 50 (P): CA 63.013 63.013 62.217 0.796 RESID 50 (P): CB 32.758 32.758 32.379 0.379 RESID 51 (V): N 120.644 120.644 121.460 -0.816 RESID 51 (V): HA 4.327 4.327 4.359 -0.032 RESID 51 (V): CA 62.587 62.587 60.840 1.747 RESID 51 (V): CB 34.832 34.832 35.072 -0.240 RESID 51 (V): H 8.260 8.260 8.283 -0.023 RESID 52 (D): N 121.640 121.640 126.888 -5.248 RESID 52 (D): HA 4.831 4.831 5.114 -0.283 RESID 52 (D): CA 53.352 53.352 53.461 -0.109 RESID 52 (D): CB 44.185 44.185 44.806 -0.621 RESID 52 (D): H 7.311 7.311 8.157 -0.846 RESID 53 (L): N 117.277 117.277 123.345 -6.068 RESID 53 (L): HA 6.614 6.614 4.112 2.502 RESID 53 (L): CA 58.591 58.591 58.406 0.185 RESID 53 (L): CB 43.312 43.312 42.274 1.038 RESID 53 (L): H 9.198 9.198 8.652 0.546 RESID 54 (S): N 118.173 118.173 114.026 4.147 RESID 54 (S): CA 63.185 63.185 61.967 1.218 RESID 54 (S): H 8.602 8.602 8.383 0.219 RESID 55 (S): HA 4.308 4.308 4.167 0.141 RESID 55 (S): CA 61.996 61.996 61.382 0.614 RESID 55 (S): CB 62.179 62.179 62.751 -0.572 RESID 56 (I): N 125.099 125.099 123.606 1.493 RESID 56 (I): HA 4.300 4.300 3.751 0.549 RESID 56 (I): CA 65.420 65.420 65.624 -0.204 RESID 56 (I): CB 38.715 38.715 37.839 0.876 RESID 56 (I): H 8.219 8.219 7.501 0.718 RESID 57 (R): N 120.283 120.283 119.681 0.602 RESID 57 (R): HA 3.810 3.810 3.968 -0.158 RESID 57 (R): CA 60.960 60.960 58.709 2.251 RESID 57 (R): CB 30.303 30.303 29.519 0.784 RESID 57 (R): H 8.444 8.444 7.893 0.551 RESID 58 (D): N 117.502 117.502 118.159 -0.657 RESID 58 (D): HA 4.365 4.365 4.522 -0.157 RESID 58 (D): CA 57.577 57.577 56.976 0.601 RESID 58 (D): CB 41.510 41.510 40.605 0.905 RESID 58 (D): H 8.278 8.278 8.328 -0.050 RESID 59 (G): N 106.787 106.787 108.775 -1.988 RESID 59 (G): CA 47.719 47.719 47.167 0.552 RESID 59 (G): H 8.211 8.211 8.355 -0.144 RESID 60 (I): N 122.919 122.919 121.359 1.560 RESID 60 (I): HA 4.107 4.107 3.827 0.280 RESID 60 (I): CA 66.269 66.269 63.605 2.664 RESID 60 (I): CB 38.276 38.276 36.937 1.339 RESID 60 (I): H 8.754 8.754 8.159 0.595 RESID 61 (E): N 118.586 118.586 118.449 0.137 RESID 61 (E): HA 4.053 4.053 4.070 -0.017 RESID 61 (E): CA 59.736 59.736 58.635 1.101 RESID 61 (E): CB 29.789 29.789 29.548 0.241 RESID 61 (E): H 8.312 8.312 7.635 0.677 RESID 62 (K): N 116.410 116.410 116.528 -0.118 RESID 62 (K): HA 4.265 4.265 4.252 0.013 RESID 62 (K): CA 56.972 56.972 56.106 0.866 RESID 62 (K): CB 33.448 33.448 32.655 0.793 RESID 62 (K): H 8.386 8.386 7.788 0.598 RESID 63 (G): N 108.369 108.369 107.264 1.105 RESID 63 (G): CA 46.529 46.529 45.009 1.520 RESID 63 (G): H 7.794 7.794 7.470 0.324 RESID 64 (T): N 112.951 112.951 114.800 -1.849 RESID 64 (T): HA 3.852 3.852 3.932 -0.080 RESID 64 (T): CA 63.448 63.448 64.944 -1.496 RESID 64 (T): CB 68.247 68.247 69.156 -0.909 RESID 64 (T): H 8.541 8.541 8.342 0.199 RESID 65 (Y): N 118.411 118.411 117.007 1.404 RESID 65 (Y): HA 4.500 4.500 4.517 -0.017 RESID 65 (Y): CA 57.596 57.596 56.841 0.755 RESID 65 (Y): CB 40.730 40.730 39.328 1.402 RESID 65 (Y): H 7.191 7.191 7.411 -0.220 RESID 66 (A): N 123.133 123.133 117.794 5.339 RESID 66 (A): HA 3.917 3.917 4.396 -0.479 RESID 66 (A): CA 52.734 52.734 52.304 0.430 RESID 66 (A): CB 20.379 20.379 19.951 0.427 RESID 66 (A): H 9.032 9.032 8.611 0.421 RESID 67 (T): N 103.589 103.589 110.379 -6.790 RESID 67 (T): HA 4.839 4.839 5.040 -0.201 RESID 67 (T): CA 60.855 60.855 61.237 -0.382 RESID 67 (T): CB 73.682 73.682 70.468 3.214 RESID 67 (T): H 7.363 7.363 7.642 -0.279 RESID 68 (D): N 122.642 122.642 122.773 -0.131 RESID 68 (D): HA 4.411 4.411 4.437 -0.026 RESID 68 (D): CA 57.405 57.405 58.425 -1.020 RESID 68 (D): CB 41.087 41.087 40.227 0.860 RESID 68 (D): H 8.856 8.856 8.935 -0.079 RESID 69 (V): N 120.437 120.437 118.444 1.993 RESID 69 (V): HA 3.475 3.475 3.669 -0.194 RESID 69 (V): CA 66.100 66.100 66.731 -0.631 RESID 69 (V): CB 31.814 31.814 31.551 0.263 RESID 69 (V): H 7.926 7.926 8.165 -0.239 RESID 70 (D): N 120.353 120.353 119.906 0.447 RESID 70 (D): HA 4.503 4.503 4.364 0.139 RESID 70 (D): CA 58.077 58.077 58.069 0.008 RESID 70 (D): CB 41.656 41.656 40.303 1.353 RESID 70 (D): H 7.752 7.752 8.139 -0.387 RESID 71 (V): N 120.008 120.008 119.367 0.641 RESID 71 (V): HA 3.011 3.011 3.639 -0.628 RESID 71 (V): CA 66.773 66.773 66.582 0.191 RESID 71 (V): CB 31.227 31.227 31.453 -0.227 RESID 71 (V): H 6.981 6.981 8.075 -1.094 RESID 72 (Q): N 118.564 118.564 120.177 -1.613 RESID 72 (Q): HA 3.824 3.824 3.963 -0.139 RESID 72 (Q): CA 60.831 60.831 59.294 1.537 RESID 72 (Q): CB 29.890 29.890 28.595 1.295 RESID 72 (Q): H 7.853 7.853 8.238 -0.385 RESID 73 (N): N 117.665 117.665 117.947 -0.282 RESID 73 (N): HA 4.595 4.595 4.363 0.232 RESID 73 (N): CA 55.341 55.341 56.100 -0.759 RESID 73 (N): CB 37.472 37.472 37.633 -0.161 RESID 73 (N): H 9.084 9.084 8.183 0.901 RESID 74 (D): N 124.148 124.148 121.157 2.991 RESID 74 (D): HA 4.845 4.845 4.324 0.521 RESID 74 (D): CA 57.394 57.394 57.446 -0.052 RESID 74 (D): CB 39.400 39.400 40.960 -1.560 RESID 74 (D): H 7.745 7.745 8.057 -0.312 RESID 75 (V): N 121.980 121.980 119.794 2.186 RESID 75 (V): HA 3.258 3.258 3.145 0.113 RESID 75 (V): CA 67.125 67.125 66.054 1.071 RESID 75 (V): CB 31.047 31.047 31.187 -0.140 RESID 75 (V): H 7.963 7.963 7.966 -0.003 RESID 76 (A): N 121.703 121.703 122.657 -0.954 RESID 76 (A): HA 3.449 3.449 3.940 -0.491 RESID 76 (A): CB 18.165 18.165 18.261 -0.096 RESID 76 (A): H 8.502 8.502 8.376 0.126 RESID 77 (R): N 119.928 119.928 118.813 1.115 RESID 77 (R): CA 58.957 58.957 59.085 -0.128 RESID 77 (R): CB 30.553 30.553 29.662 0.891 RESID 77 (R): H 7.919 7.919 8.020 -0.101 RESID 78 (M): N 120.866 120.866 118.390 2.476 RESID 78 (M): HA 3.692 3.692 4.200 -0.508 RESID 78 (M): CA 59.481 59.481 59.304 0.177 RESID 78 (M): CB 33.917 33.917 32.437 1.480 RESID 78 (M): H 8.166 8.166 8.054 0.112 RESID 79 (I): N 120.889 120.889 120.608 0.281 RESID 79 (I): HA 3.455 3.455 3.806 -0.351 RESID 79 (I): CA 66.144 66.144 65.915 0.229 RESID 79 (I): CB 38.638 38.638 37.636 1.002 RESID 79 (I): H 7.837 7.837 8.501 -0.664 RESID 80 (T): N 117.486 117.486 116.850 0.636 RESID 80 (T): HA 4.222 4.222 3.945 0.277 RESID 80 (T): CA 67.350 67.350 67.494 -0.144 RESID 80 (T): CB 68.820 68.820 68.563 0.257 RESID 80 (T): H 8.586 8.586 8.303 0.283 RESID 81 (N): N 119.977 119.977 120.730 -0.753 RESID 81 (N): HA 4.285 4.285 4.807 -0.522 RESID 81 (N): CA 55.398 55.398 55.865 -0.467 RESID 81 (N): CB 37.743 37.743 37.796 -0.053 RESID 81 (N): H 8.997 8.997 8.250 0.747 RESID 82 (A): N 120.346 120.346 123.849 -3.503 RESID 82 (A): HA 3.892 3.892 4.171 -0.279 RESID 82 (A): CA 55.178 55.178 55.258 -0.080 RESID 82 (A): CB 18.984 18.984 18.845 0.139 RESID 82 (A): H 7.204 7.204 8.126 -0.922 RESID 83 (L): N 119.805 119.805 117.631 2.174 RESID 83 (L): HA 4.173 4.173 3.954 0.219 RESID 83 (L): CA 56.799 56.799 58.129 -1.330 RESID 83 (L): CB 41.423 41.423 41.312 0.112 RESID 83 (L): H 7.918 7.918 8.168 -0.250 RESID 84 (E): N 117.889 117.889 118.800 -0.911 RESID 84 (E): HA 4.210 4.210 4.068 0.142 RESID 84 (E): CA 57.965 57.965 59.128 -1.163 RESID 84 (E): CB 30.087 30.087 29.739 0.348 RESID 84 (E): H 8.031 8.031 7.952 0.079 RESID 85 (Y): N 116.330 116.330 118.861 -2.531 RESID 85 (Y): HA 4.181 4.181 4.531 -0.350 RESID 85 (Y): CA 61.138 61.138 59.878 1.260 RESID 85 (Y): CB 40.665 40.665 39.390 1.275 RESID 85 (Y): H 8.179 8.179 7.818 0.361 RESID 86 (N): N 113.714 113.714 116.588 -2.874 RESID 86 (N): HA 4.457 4.457 4.515 -0.058 RESID 86 (N): CA 53.712 53.712 53.468 0.244 RESID 86 (N): CB 41.230 41.230 39.354 1.876 RESID 86 (N): H 7.411 7.411 8.177 -0.766 RESID 87 (A): N 122.163 122.163 123.123 -0.960 RESID 87 (A): HA 4.080 4.080 4.330 -0.250 RESID 87 (A): CA 51.768 51.768 53.075 -1.307 RESID 87 (A): CB 19.004 19.004 18.107 0.897 RESID 87 (A): H 8.665 8.665 7.552 1.113 RESID 88 (K): N 124.465 124.465 125.649 -1.184 RESID 88 (K): HA 2.170 2.170 4.451 -2.281 RESID 88 (K): CA 58.137 58.137 56.151 1.986 RESID 88 (K): CB 31.508 31.508 34.211 -2.703 RESID 88 (K): H 8.604 8.604 8.209 0.395 RESID 89 (G): N 111.214 111.214 106.994 4.220 RESID 89 (G): CA 45.256 45.256 45.120 0.136 RESID 89 (G): H 6.965 6.965 7.934 -0.969 RESID 90 (S): N 116.153 116.153 112.891 3.262 RESID 90 (S): HA 4.524 4.524 4.246 0.278 RESID 90 (S): CA 58.340 58.340 59.276 -0.936 RESID 90 (S): CB 66.082 66.082 63.511 2.571 RESID 90 (S): H 8.005 8.005 8.297 -0.292 RESID 91 (T): N 117.085 117.085 117.196 -0.111 RESID 91 (T): HA 3.892 3.892 4.159 -0.267 RESID 91 (T): CA 65.645 65.645 66.483 -0.838 RESID 91 (T): CB 67.919 67.919 68.889 -0.970 RESID 91 (T): H 8.945 8.945 8.678 0.267 RESID 92 (W): N 121.387 121.387 122.258 -0.871 RESID 92 (W): HA 4.266 4.266 4.179 0.087 RESID 92 (W): CA 60.153 60.153 60.333 -0.180 RESID 92 (W): CB 28.800 28.800 29.253 -0.453 RESID 92 (W): H 7.834 7.834 8.348 -0.514 RESID 93 (Y): N 120.162 120.162 120.080 0.082 RESID 93 (Y): HA 3.729 3.729 4.072 -0.343 RESID 93 (Y): CA 62.268 62.268 61.395 0.873 RESID 93 (Y): CB 40.168 40.168 38.304 1.864 RESID 93 (Y): H 7.640 7.640 8.088 -0.448 RESID 94 (Q): N 116.090 116.090 118.897 -2.807 RESID 94 (Q): HA 4.031 4.031 3.723 0.308 RESID 94 (Q): CA 59.147 59.147 59.386 -0.239 RESID 94 (Q): CB 28.710 28.710 28.662 0.048 RESID 94 (Q): H 8.427 8.427 7.702 0.725 RESID 95 (E): N 120.712 120.712 118.915 1.797 RESID 95 (E): HA 4.253 4.253 3.926 0.327 RESID 95 (E): CA 59.384 59.384 58.790 0.594 RESID 95 (E): CB 28.593 28.593 28.712 -0.119 RESID 95 (E): H 8.154 8.154 8.200 -0.046 RESID 96 (A): N 122.972 122.972 122.315 0.657 RESID 96 (A): HA 4.071 4.071 3.804 0.267 RESID 96 (A): CA 56.126 56.126 54.734 1.392 RESID 96 (A): CB 17.660 17.660 17.968 -0.308 RESID 96 (A): H 8.293 8.293 7.996 0.297 RESID 97 (M): N 118.331 118.331 117.855 0.476 RESID 97 (M): HA 4.285 4.285 3.935 0.350 RESID 97 (M): CA 57.400 57.400 58.663 -1.263 RESID 97 (M): CB 30.752 30.752 32.424 -1.672 RESID 97 (M): H 8.601 8.601 7.962 0.639 RESID 98 (S): N 116.634 116.634 115.139 1.495 RESID 98 (S): HA 4.311 4.311 4.112 0.199 RESID 98 (S): CA 62.132 62.132 61.371 0.761 RESID 98 (S): H 7.942 7.942 7.981 -0.039 RESID 99 (F): N 123.747 123.747 119.577 4.170 RESID 99 (F): HA 4.128 4.128 4.367 -0.239 RESID 99 (F): CA 61.828 61.828 60.079 1.749 RESID 99 (F): CB 38.295 38.295 38.711 -0.416 RESID 99 (F): H 8.679 8.679 8.210 0.469 RESID 100 (R): N 121.985 121.985 119.516 2.469 RESID 100 (R): HA 4.119 4.119 3.768 0.351 RESID 100 (R): CA 59.997 59.997 59.125 0.872 RESID 100 (R): CB 29.728 29.728 29.701 0.027 RESID 100 (R): H 8.862 8.862 8.043 0.819 RESID 101 (K): N 115.069 115.069 115.684 -0.615 RESID 101 (K): HA 4.250 4.250 4.204 0.046 RESID 101 (K): CA 58.261 58.261 58.693 -0.432 RESID 101 (K): CB 33.434 33.434 32.379 1.056 RESID 101 (K): H 7.666 7.666 7.331 0.335 RESID 102 (T): N 108.543 108.543 113.007 -4.464 RESID 102 (T): HA 4.633 4.633 4.531 0.102 RESID 102 (T): CA 62.886 62.886 61.955 0.931 RESID 102 (T): CB 71.786 71.786 69.570 2.216 RESID 102 (T): H 7.559 7.559 7.971 -0.412 RESID 103 (Y): N 122.299 122.299 122.454 -0.155 RESID 103 (Y): HA 4.169 4.169 4.205 -0.036 RESID 103 (Y): CA 62.414 62.414 61.415 0.999 RESID 103 (Y): CB 36.681 36.681 38.302 -1.621 RESID 103 (Y): H 8.795 8.795 8.285 0.510 RESID 104 (L): N 121.843 121.843 115.945 5.898 RESID 104 (L): HA 3.644 3.644 4.192 -0.548 RESID 104 (L): CA 57.552 57.552 57.995 -0.443 RESID 104 (L): CB 40.322 40.322 41.298 -0.976 RESID 104 (L): H 7.528 7.528 7.529 -0.001 RESID 105 (D): N 121.854 121.854 119.708 2.146 RESID 105 (D): HA 4.330 4.330 4.412 -0.082 RESID 105 (D): CA 57.395 57.395 57.520 -0.125 RESID 105 (D): CB 40.579 40.579 40.588 -0.009 RESID 105 (D): H 7.788 7.788 7.995 -0.207 RESID 106 (L): N 119.721 119.721 119.289 0.432 RESID 106 (L): HA 3.982 3.982 4.085 -0.103 RESID 106 (L): CA 57.700 57.700 57.123 0.577 RESID 106 (L): CB 41.721 41.721 41.265 0.456 RESID 106 (L): H 7.900 7.900 8.093 -0.193 RESID 107 (A): N 125.543 125.543 118.347 7.196 RESID 107 (A): HA 3.016 3.016 4.298 -1.282 RESID 107 (A): CA 55.647 55.647 52.255 3.392 RESID 107 (A): CB 17.073 17.073 17.506 -0.433 RESID 107 (A): H 8.317 8.317 7.573 0.744 RESID 108 (R): N 120.270 120.270 118.095 2.175 RESID 108 (R): HA 3.954 3.954 4.303 -0.349 RESID 108 (R): CA 59.464 59.464 57.433 2.031 RESID 108 (R): CB 29.618 29.618 30.924 -1.306 RESID 108 (R): H 7.682 7.682 7.814 -0.132 RESID 109 (Q): N 119.528 119.528 120.716 -1.188 RESID 109 (Q): HA 3.979 3.979 4.142 -0.163 RESID 109 (Q): CA 58.464 58.464 58.470 -0.006 RESID 109 (Q): CB 28.978 28.978 28.562 0.416 RESID 109 (Q): H 8.455 8.455 8.341 0.114 RESID 110 (S): N 113.069 113.069 114.102 -1.033 RESID 110 (S): HA 4.335 4.335 4.252 0.083 RESID 110 (S): CA 59.317 59.317 58.718 0.599 RESID 110 (S): CB 64.083 64.083 63.687 0.396 RESID 110 (S): H 7.394 7.394 7.851 -0.457 N HA C CA CB H RESID 3 (K): 0.390 -0.295 ----- 0.659 0.168 -0.132 RESID 4 (N): 0.758 -0.068 ----- 0.577 -0.261 0.708 RESID 5 (E): 2.225 0.013 ----- -1.077 0.617 -0.211 RESID 6 (R): 1.363 -0.064 ----- -0.947 -0.502 0.188 RESID 7 (D): 7.986 0.430 ----- -0.482 -0.161 0.108 RESID 8 (T): 0.649 0.087 ----- 0.081 0.629 0.364 RESID 9 (S): 2.828 -0.074 ----- 0.255 0.068 0.785 RESID 10 (F): 7.437 ----- ----- 0.870 0.812 1.128 RESID 11 (N): ----- -0.155 ----- -0.630 0.222 ----- RESID 12 (K): 1.785 -0.954 ----- 1.558 0.665 0.180 RESID 13 (N): -3.596 -0.128 ----- 0.025 -0.308 0.488 RESID 14 (G): 0.794 ----- ----- 0.176 ----- -0.985 RESID 15 (C): -0.030 0.001 ----- 4.001 0.107 1.017 RESID 16 (L): -2.289 0.048 ----- -0.333 -0.912 0.068 RESID 17 (V): 6.733 -0.040 ----- 1.767 1.102 0.223 RESID 18 (F): -0.286 0.482 ----- -2.882 0.588 0.714 RESID 19 (V): -1.580 0.138 ----- 0.353 0.079 -0.088 RESID 20 (S): 0.898 0.231 ----- 0.697 ----- 0.202 RESID 21 (R): 0.733 0.095 ----- 0.603 0.618 0.711 RESID 22 (L): -1.941 -0.516 ----- -1.105 0.656 0.231 RESID 23 (W): 2.410 -0.817 ----- 2.309 -0.405 0.669 RESID 24 (D): 1.059 -0.002 ----- -0.197 -0.684 0.449 RESID 25 (L): 1.161 0.295 ----- -0.647 0.763 -0.388 RESID 26 (D): -1.063 0.300 ----- -2.147 0.766 -0.439 RESID 27 (K): 5.260 ----- ----- -0.652 0.070 -0.314 RESID 28 (L): ----- -0.074 ----- -1.361 -0.705 ----- RESID 29 (G): 3.370 ----- ----- 0.524 ----- -0.589 RESID 30 (M): -0.531 -0.698 ----- 2.962 -0.239 0.452 RESID 31 (F): -1.125 0.481 ----- -1.058 -1.393 2.269 RESID 32 (H): -3.825 -1.093 ----- 2.142 2.228 -1.770 RESID 33 (H): -6.296 ----- ----- ----- 10.023 0.062 RESID 34 (P): ----- -0.229 ----- 0.206 -0.603 ----- RESID 35 (V): 2.723 -0.200 ----- 0.968 0.027 0.277 RESID 36 (S): -0.629 0.055 ----- -1.432 -0.300 0.139 RESID 37 (A): 0.076 0.020 ----- -0.578 -0.079 0.216 RESID 38 (E): -2.448 -0.068 ----- -0.584 0.980 -0.587 RESID 39 (E): -0.273 ----- ----- 0.687 -0.099 -0.336 RESID 40 (L): -2.997 ----- ----- -0.206 -2.791 -0.313 RESID 41 (P): ----- 0.044 ----- 0.563 0.127 ----- RESID 42 (D): -1.508 -0.069 ----- 1.712 1.209 -0.186 RESID 43 (Y): 4.297 -0.382 ----- 0.861 2.512 -0.007 RESID 44 (H): -1.318 0.479 ----- -0.279 -0.163 0.912 RESID 45 (T): -0.412 -0.098 ----- -0.916 -0.374 -0.188 RESID 46 (V): -0.040 0.008 ----- -1.615 1.286 -1.191 RESID 47 (I): 3.286 -0.429 ----- -1.864 -3.537 0.081 RESID 48 (K): -0.700 0.159 ----- -0.392 0.471 -0.433 RESID 49 (R): -2.180 0.136 ----- -0.987 0.715 0.004 RESID 50 (P): ----- -0.291 ----- 0.796 0.379 ----- RESID 51 (V): -0.816 -0.032 ----- 1.747 -0.240 -0.023 RESID 52 (D): -5.248 -0.283 ----- -0.109 -0.621 -0.846 RESID 53 (L): -6.068 2.502 ----- 0.185 1.038 0.546 RESID 54 (S): 4.147 ----- ----- 1.218 ----- 0.219 RESID 55 (S): ----- 0.141 ----- 0.614 -0.572 ----- RESID 56 (I): 1.493 0.549 ----- -0.204 0.876 0.718 RESID 57 (R): 0.602 -0.158 ----- 2.251 0.784 0.551 RESID 58 (D): -0.657 -0.157 ----- 0.601 0.905 -0.050 RESID 59 (G): -1.988 ----- ----- 0.552 ----- -0.144 RESID 60 (I): 1.560 0.280 ----- 2.664 1.339 0.595 RESID 61 (E): 0.137 -0.017 ----- 1.101 0.241 0.677 RESID 62 (K): -0.118 0.013 ----- 0.866 0.793 0.598 RESID 63 (G): 1.105 ----- ----- 1.520 ----- 0.324 RESID 64 (T): -1.849 -0.080 ----- -1.496 -0.909 0.199 RESID 65 (Y): 1.404 -0.017 ----- 0.755 1.402 -0.220 RESID 66 (A): 5.339 -0.479 ----- 0.430 0.427 0.421 RESID 67 (T): -6.790 -0.201 ----- -0.382 3.214 -0.279 RESID 68 (D): -0.131 -0.026 ----- -1.020 0.860 -0.079 RESID 69 (V): 1.993 -0.194 ----- -0.631 0.263 -0.239 RESID 70 (D): 0.447 0.139 ----- 0.008 1.353 -0.387 RESID 71 (V): 0.641 -0.628 ----- 0.191 -0.227 -1.094 RESID 72 (Q): -1.613 -0.139 ----- 1.537 1.295 -0.385 RESID 73 (N): -0.282 0.232 ----- -0.759 -0.161 0.901 RESID 74 (D): 2.991 0.521 ----- -0.052 -1.560 -0.312 RESID 75 (V): 2.186 0.113 ----- 1.071 -0.140 -0.003 RESID 76 (A): -0.954 -0.491 ----- ----- -0.096 0.126 RESID 77 (R): 1.115 ----- ----- -0.128 0.891 -0.101 RESID 78 (M): 2.476 -0.508 ----- 0.177 1.480 0.112 RESID 79 (I): 0.281 -0.351 ----- 0.229 1.002 -0.664 RESID 80 (T): 0.636 0.277 ----- -0.144 0.257 0.283 RESID 81 (N): -0.753 -0.522 ----- -0.467 -0.053 0.747 RESID 82 (A): -3.503 -0.279 ----- -0.080 0.139 -0.922 RESID 83 (L): 2.174 0.219 ----- -1.330 0.112 -0.250 RESID 84 (E): -0.911 0.142 ----- -1.163 0.348 0.079 RESID 85 (Y): -2.531 -0.350 ----- 1.260 1.275 0.361 RESID 86 (N): -2.874 -0.058 ----- 0.244 1.876 -0.766 RESID 87 (A): -0.960 -0.250 ----- -1.307 0.897 1.113 RESID 88 (K): -1.184 -2.281 ----- 1.986 -2.703 0.395 RESID 89 (G): 4.220 ----- ----- 0.136 ----- -0.969 RESID 90 (S): 3.262 0.278 ----- -0.936 2.571 -0.292 RESID 91 (T): -0.111 -0.267 ----- -0.838 -0.970 0.267 RESID 92 (W): -0.871 0.087 ----- -0.180 -0.453 -0.514 RESID 93 (Y): 0.082 -0.343 ----- 0.873 1.864 -0.448 RESID 94 (Q): -2.807 0.308 ----- -0.239 0.048 0.725 RESID 95 (E): 1.797 0.327 ----- 0.594 -0.119 -0.046 RESID 96 (A): 0.657 0.267 ----- 1.392 -0.308 0.297 RESID 97 (M): 0.476 0.350 ----- -1.263 -1.672 0.639 RESID 98 (S): 1.495 0.199 ----- 0.761 ----- -0.039 RESID 99 (F): 4.170 -0.239 ----- 1.749 -0.416 0.469 RESID 100 (R): 2.469 0.351 ----- 0.872 0.027 0.819 RESID 101 (K): -0.615 0.046 ----- -0.432 1.056 0.335 RESID 102 (T): -4.464 0.102 ----- 0.931 2.216 -0.412 RESID 103 (Y): -0.155 -0.036 ----- 0.999 -1.621 0.510 RESID 104 (L): 5.898 -0.548 ----- -0.443 -0.976 -0.001 RESID 105 (D): 2.146 -0.082 ----- -0.125 -0.009 -0.207 RESID 106 (L): 0.432 -0.103 ----- 0.577 0.456 -0.193 RESID 107 (A): 7.196 -1.282 ----- 3.392 -0.433 0.744 RESID 108 (R): 2.175 -0.349 ----- 2.031 -1.306 -0.132 RESID 109 (Q): -1.188 -0.163 ----- -0.006 0.416 0.114 RESID 110 (S): -1.033 0.083 ----- 0.599 0.396 -0.457 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 102 Average Difference: -0.391 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 102 Average Difference: 0.058 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 107 Average Difference: -0.246 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 101 Average Difference: -0.302 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 102 Average Difference: -0.077 +/- 0.577 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 5.065 -0.586 RESID 2 (S): CA 58.201 58.201 57.438 0.763 RESID 2 (S): CB 63.944 63.944 65.081 -1.137 RESID 3 (K): N 122.735 122.735 120.816 1.919 RESID 3 (K): HA 4.302 4.302 4.551 -0.249 RESID 3 (K): CA 56.824 56.824 55.081 1.743 RESID 3 (K): CB 33.020 33.020 33.848 -0.828 RESID 3 (K): H 8.372 8.372 8.193 0.179 RESID 4 (N): N 120.046 120.046 118.418 1.628 RESID 4 (N): HA 4.649 4.649 4.907 -0.258 RESID 4 (N): CA 53.347 53.347 53.114 0.233 RESID 4 (N): CB 38.932 38.932 39.261 -0.329 RESID 4 (N): H 8.602 8.602 8.616 -0.014 RESID 5 (E): N 121.760 121.760 123.346 -1.586 RESID 5 (E): HA 4.242 4.242 4.187 0.055 RESID 5 (E): CA 56.936 56.936 59.021 -2.085 RESID 5 (E): CB 30.339 30.339 30.102 0.238 RESID 5 (E): H 8.438 8.438 8.976 -0.538 RESID 6 (R): N 120.975 120.975 116.542 4.433 RESID 6 (R): HA 4.288 4.288 4.501 -0.213 RESID 6 (R): CA 56.283 56.283 57.470 -1.187 RESID 6 (R): CB 30.593 30.593 32.077 -1.484 RESID 6 (R): H 8.356 8.356 8.160 0.196 RESID 7 (D): N 121.521 121.521 114.186 7.335 RESID 7 (D): HA 4.654 4.654 4.694 -0.040 RESID 7 (D): CA 54.654 54.654 55.198 -0.544 RESID 7 (D): CB 41.219 41.219 42.684 -1.465 RESID 7 (D): H 8.388 8.388 8.591 -0.203 RESID 8 (T): N 113.888 113.888 111.095 2.793 RESID 8 (T): HA 4.436 4.436 4.597 -0.161 RESID 8 (T): CA 61.387 61.387 61.944 -0.557 RESID 8 (T): CB 69.623 69.623 69.938 -0.315 RESID 8 (T): H 8.148 8.148 7.833 0.315 RESID 9 (S): N 117.862 117.862 116.664 1.198 RESID 9 (S): HA 4.482 4.482 4.478 0.004 RESID 9 (S): CA 59.079 59.079 59.611 -0.532 RESID 9 (S): CB 64.154 64.154 63.512 0.642 RESID 9 (S): H 8.400 8.400 8.437 -0.037 RESID 10 (F): N 124.125 124.125 122.550 1.575 RESID 10 (F): CA 55.526 55.526 57.224 -1.698 RESID 10 (F): CB 41.210 41.210 41.030 0.180 RESID 10 (F): H 8.319 8.319 8.024 0.295 RESID 11 (N): HA 4.617 4.617 4.698 -0.081 RESID 11 (N): CA 50.779 50.779 51.541 -0.762 RESID 11 (N): CB 37.108 37.108 38.008 -0.900 RESID 12 (K): N 125.928 125.928 124.431 1.497 RESID 12 (K): HA 2.998 2.998 3.357 -0.359 RESID 12 (K): CA 60.936 60.936 59.309 1.627 RESID 12 (K): CB 32.665 32.665 31.862 0.803 RESID 12 (K): H 7.891 7.891 7.393 0.498 RESID 13 (N): N 115.119 115.119 117.598 -2.479 RESID 13 (N): HA 4.298 4.298 4.363 -0.065 RESID 13 (N): CA 56.575 56.575 55.647 0.928 RESID 13 (N): CB 37.894 37.894 37.010 0.884 RESID 13 (N): H 8.658 8.658 8.247 0.411 RESID 14 (G): N 108.366 108.366 108.919 -0.553 RESID 14 (G): CA 47.721 47.721 46.993 0.728 RESID 14 (G): H 7.767 7.767 7.747 0.020 RESID 15 (C): N 120.383 120.383 120.663 -0.280 RESID 15 (C): HA 4.231 4.231 4.219 0.012 RESID 15 (C): CA 65.697 65.697 63.710 1.987 RESID 15 (C): CB 26.602 26.602 26.875 -0.273 RESID 15 (C): H 8.323 8.323 7.403 0.920 RESID 16 (L): N 120.420 120.420 122.757 -2.337 RESID 16 (L): HA 4.074 4.074 4.099 -0.025 RESID 16 (L): CA 58.346 58.346 58.576 -0.230 RESID 16 (L): CB 41.010 41.010 41.964 -0.954 RESID 16 (L): H 8.126 8.126 8.138 -0.012 RESID 17 (V): N 123.733 123.733 119.223 4.510 RESID 17 (V): HA 3.647 3.647 3.660 -0.013 RESID 17 (V): CA 66.885 66.885 66.043 0.842 RESID 17 (V): CB 31.753 31.753 31.666 0.087 RESID 17 (V): H 8.360 8.360 8.111 0.249 RESID 18 (F): N 121.885 121.885 120.488 1.397 RESID 18 (F): HA 4.474 4.474 4.178 0.296 RESID 18 (F): CA 59.090 59.090 62.418 -3.328 RESID 18 (F): CB 39.585 39.585 39.416 0.168 RESID 18 (F): H 8.552 8.552 8.146 0.406 RESID 19 (V): N 116.866 116.866 119.559 -2.693 RESID 19 (V): HA 3.264 3.264 3.720 -0.456 RESID 19 (V): CA 67.236 67.236 67.096 0.140 RESID 19 (V): CB 31.439 31.439 31.665 -0.226 RESID 19 (V): H 8.150 8.150 8.470 -0.320 RESID 20 (S): N 116.718 116.718 116.426 0.292 RESID 20 (S): HA 4.155 4.155 4.071 0.084 RESID 20 (S): CA 62.654 62.654 61.872 0.782 RESID 20 (S): H 8.154 8.154 8.249 -0.095 RESID 21 (R): N 122.066 122.066 120.492 1.574 RESID 21 (R): HA 4.197 4.197 3.804 0.394 RESID 21 (R): CA 58.669 58.669 57.978 0.691 RESID 21 (R): CB 29.901 29.901 29.288 0.613 RESID 21 (R): H 8.517 8.517 7.901 0.616 RESID 22 (L): N 120.129 120.129 121.551 -1.422 RESID 22 (L): HA 3.757 3.757 3.929 -0.172 RESID 22 (L): CA 57.837 57.837 58.299 -0.462 RESID 22 (L): CB 42.262 42.262 41.681 0.582 RESID 22 (L): H 7.962 7.962 7.837 0.125 RESID 23 (W): N 119.889 119.889 118.782 1.107 RESID 23 (W): HA 3.622 3.622 4.439 -0.817 RESID 23 (W): CA 61.889 61.889 60.996 0.893 RESID 23 (W): CB 28.090 28.090 29.098 -1.008 RESID 23 (W): H 8.846 8.846 8.366 0.480 RESID 24 (D): N 118.120 118.120 118.463 -0.343 RESID 24 (D): HA 4.551 4.551 4.318 0.233 RESID 24 (D): CA 56.694 56.694 57.130 -0.437 RESID 24 (D): CB 40.935 40.935 40.560 0.374 RESID 24 (D): H 7.946 7.946 7.324 0.622 RESID 25 (L): N 120.219 120.219 119.590 0.629 RESID 25 (L): HA 4.169 4.169 3.923 0.246 RESID 25 (L): CA 56.130 56.130 57.003 -0.873 RESID 25 (L): CB 42.779 42.779 42.609 0.169 RESID 25 (L): H 7.779 7.779 7.771 0.008 RESID 26 (D): N 118.912 118.912 118.122 0.790 RESID 26 (D): HA 4.832 4.832 4.508 0.325 RESID 26 (D): CA 51.875 51.875 54.630 -2.755 RESID 26 (D): CB 39.658 39.658 39.727 -0.069 RESID 26 (D): H 7.576 7.576 7.919 -0.343 RESID 27 (K): N 126.220 126.220 125.149 1.071 RESID 27 (K): CA 58.093 58.093 59.039 -0.946 RESID 27 (K): CB 32.293 32.293 32.525 -0.232 RESID 27 (K): H 7.874 7.874 8.299 -0.425 RESID 28 (L): HA 4.109 4.109 4.213 -0.104 RESID 28 (L): CA 55.009 55.009 56.329 -1.320 RESID 28 (L): CB 41.765 41.765 42.117 -0.353 RESID 29 (G): N 110.548 110.548 107.105 3.443 RESID 29 (G): CA 45.767 45.767 45.766 0.001 RESID 29 (G): H 7.291 7.291 8.084 -0.793 RESID 30 (M): N 121.581 121.581 124.855 -3.274 RESID 30 (M): HA 3.665 3.665 4.124 -0.459 RESID 30 (M): CA 57.567 57.567 55.057 2.510 RESID 30 (M): CB 31.869 31.869 31.507 0.362 RESID 30 (M): H 8.457 8.457 7.580 0.877 RESID 31 (F): N 123.012 123.012 124.396 -1.384 RESID 31 (F): HA 4.970 4.970 4.499 0.471 RESID 31 (F): CA 56.453 56.453 57.043 -0.590 RESID 31 (F): CB 39.376 39.376 41.374 -1.998 RESID 31 (F): H 10.538 10.538 7.880 2.658 RESID 32 (H): N 117.612 117.612 121.385 -3.773 RESID 32 (H): HA 3.708 3.708 4.657 -0.949 RESID 32 (H): CA 57.674 57.674 55.415 2.259 RESID 32 (H): CB 31.586 31.586 28.960 2.626 RESID 32 (H): H 6.500 6.500 7.835 -1.335 RESID 33 (H): N 114.240 114.240 118.325 -4.085 RESID 33 (H): CB 42.106 42.106 32.703 9.403 RESID 33 (H): H 8.256 8.256 7.392 0.864 RESID 34 (P): HA 4.334 4.334 4.542 -0.208 RESID 34 (P): CA 62.692 62.692 62.772 -0.079 RESID 34 (P): CB 31.967 31.967 32.176 -0.209 RESID 35 (V): N 124.101 124.101 121.912 2.189 RESID 35 (V): HA 3.621 3.621 4.123 -0.502 RESID 35 (V): CA 62.897 62.897 62.284 0.613 RESID 35 (V): CB 32.334 32.334 31.828 0.506 RESID 35 (V): H 8.429 8.429 8.156 0.273 RESID 36 (S): N 122.295 122.295 120.736 1.559 RESID 36 (S): HA 4.477 4.477 4.391 0.086 RESID 36 (S): CA 56.878 56.878 58.044 -1.166 RESID 36 (S): CB 63.981 63.981 64.553 -0.572 RESID 36 (S): H 8.665 8.665 8.306 0.359 RESID 37 (A): N 130.225 130.225 129.257 0.968 RESID 37 (A): HA 4.103 4.103 4.199 -0.096 RESID 37 (A): CA 53.958 53.958 54.362 -0.404 RESID 37 (A): CB 18.481 18.481 18.410 0.071 RESID 37 (A): H 8.926 8.926 8.636 0.290 RESID 38 (E): N 115.484 115.484 117.324 -1.840 RESID 38 (E): HA 3.979 3.979 4.074 -0.095 RESID 38 (E): CA 58.258 58.258 58.807 -0.549 RESID 38 (E): CB 29.716 29.716 28.820 0.896 RESID 38 (E): H 7.994 7.994 8.739 -0.745 RESID 39 (E): N 118.196 118.196 116.906 1.290 RESID 39 (E): CA 57.582 57.582 57.164 0.418 RESID 39 (E): CB 30.764 30.764 31.238 -0.474 RESID 39 (E): H 7.381 7.381 7.625 -0.244 RESID 40 (L): N 118.767 118.767 120.551 -1.784 RESID 40 (L): CA 52.073 52.073 51.768 0.305 RESID 40 (L): CB 39.898 39.898 41.761 -1.863 RESID 40 (L): H 7.585 7.585 7.901 -0.316 RESID 41 (P): HA 4.597 4.597 4.530 0.067 RESID 41 (P): CA 65.028 65.028 64.813 0.215 RESID 41 (P): CB 32.122 32.122 31.846 0.276 RESID 42 (D): N 114.709 114.709 115.806 -1.097 RESID 42 (D): HA 4.624 4.624 4.652 -0.028 RESID 42 (D): CA 53.883 53.883 52.025 1.859 RESID 42 (D): CB 40.776 40.776 39.206 1.570 RESID 42 (D): H 8.361 8.361 8.424 -0.063 RESID 43 (Y): N 124.466 124.466 119.819 4.647 RESID 43 (Y): HA 3.720 3.720 3.944 -0.224 RESID 43 (Y): CA 62.349 62.349 61.367 0.982 RESID 43 (Y): CB 39.263 39.263 36.736 2.527 RESID 43 (Y): H 7.871 7.871 7.815 0.056 RESID 44 (H): N 114.631 114.631 116.531 -1.900 RESID 44 (H): HA 4.427 4.427 3.981 0.446 RESID 44 (H): CA 58.183 58.183 58.092 0.091 RESID 44 (H): CB 29.253 29.253 29.405 -0.152 RESID 44 (H): H 8.703 8.703 7.954 0.749 RESID 45 (T): N 113.031 113.031 112.543 0.488 RESID 45 (T): HA 4.107 4.107 4.230 -0.123 RESID 45 (T): CA 63.732 63.732 64.403 -0.670 RESID 45 (T): CB 69.078 69.078 69.433 -0.355 RESID 45 (T): H 7.446 7.446 7.700 -0.254 RESID 46 (V): N 120.501 120.501 119.002 1.499 RESID 46 (V): HA 3.906 3.906 3.916 -0.010 RESID 46 (V): CA 64.057 64.057 65.204 -1.147 RESID 46 (V): CB 33.782 33.782 32.785 0.997 RESID 46 (V): H 7.244 7.244 7.536 -0.292 RESID 47 (I): N 121.637 121.637 114.122 7.515 RESID 47 (I): HA 3.982 3.982 4.284 -0.302 RESID 47 (I): CA 57.437 57.437 61.140 -3.703 RESID 47 (I): CB 35.105 35.105 40.177 -5.072 RESID 47 (I): H 8.033 8.033 7.882 0.151 RESID 48 (K): N 124.243 124.243 116.128 8.115 RESID 48 (K): HA 4.156 4.156 3.530 0.626 RESID 48 (K): CA 57.000 57.000 57.392 -0.392 RESID 48 (K): CB 32.759 32.759 31.719 1.040 RESID 48 (K): H 7.967 7.967 7.869 0.098 RESID 49 (R): N 118.590 118.590 119.555 -0.965 RESID 49 (R): HA 4.754 4.754 4.668 0.086 RESID 49 (R): CA 53.323 53.323 53.082 0.241 RESID 49 (R): CB 30.631 30.631 31.763 -1.132 RESID 49 (R): H 8.246 8.246 8.002 0.244 RESID 50 (P): HA 4.126 4.126 4.520 -0.394 RESID 50 (P): CA 63.013 63.013 62.868 0.145 RESID 50 (P): CB 32.758 32.758 32.349 0.409 RESID 51 (V): N 120.644 120.644 123.738 -3.094 RESID 51 (V): HA 4.327 4.327 4.431 -0.104 RESID 51 (V): CA 62.587 62.587 60.651 1.936 RESID 51 (V): CB 34.832 34.832 35.163 -0.331 RESID 51 (V): H 8.260 8.260 8.292 -0.032 RESID 52 (D): N 121.640 121.640 125.728 -4.088 RESID 52 (D): HA 4.831 4.831 4.774 0.057 RESID 52 (D): CA 53.352 53.352 52.821 0.531 RESID 52 (D): CB 44.185 44.185 44.253 -0.068 RESID 52 (D): H 7.311 7.311 8.288 -0.977 RESID 53 (L): N 117.277 117.277 122.949 -5.672 RESID 53 (L): HA 6.614 6.614 4.181 2.433 RESID 53 (L): CA 58.591 58.591 58.115 0.476 RESID 53 (L): CB 43.312 43.312 42.386 0.926 RESID 53 (L): H 9.198 9.198 8.014 1.184 RESID 54 (S): N 118.173 118.173 114.408 3.765 RESID 54 (S): CA 63.185 63.185 61.349 1.836 RESID 54 (S): H 8.602 8.602 7.861 0.741 RESID 55 (S): HA 4.308 4.308 4.175 0.133 RESID 55 (S): CA 61.996 61.996 61.969 0.027 RESID 55 (S): CB 62.179 62.179 63.197 -1.018 RESID 56 (I): N 125.099 125.099 122.283 2.816 RESID 56 (I): HA 4.300 4.300 3.630 0.670 RESID 56 (I): CA 65.420 65.420 65.635 -0.215 RESID 56 (I): CB 38.715 38.715 37.617 1.098 RESID 56 (I): H 8.219 8.219 8.030 0.189 RESID 57 (R): N 120.283 120.283 120.062 0.221 RESID 57 (R): HA 3.810 3.810 3.846 -0.036 RESID 57 (R): CA 60.960 60.960 59.596 1.363 RESID 57 (R): CB 30.303 30.303 29.519 0.784 RESID 57 (R): H 8.444 8.444 8.122 0.322 RESID 58 (D): N 117.502 117.502 118.230 -0.728 RESID 58 (D): HA 4.365 4.365 4.491 -0.126 RESID 58 (D): CA 57.577 57.577 57.126 0.451 RESID 58 (D): CB 41.510 41.510 40.887 0.623 RESID 58 (D): H 8.278 8.278 7.994 0.284 RESID 59 (G): N 106.787 106.787 109.183 -2.396 RESID 59 (G): CA 47.719 47.719 47.270 0.449 RESID 59 (G): H 8.211 8.211 8.027 0.184 RESID 60 (I): N 122.919 122.919 121.794 1.125 RESID 60 (I): HA 4.107 4.107 3.843 0.264 RESID 60 (I): CA 66.269 66.269 65.215 1.054 RESID 60 (I): CB 38.276 38.276 37.909 0.367 RESID 60 (I): H 8.754 8.754 8.110 0.644 RESID 61 (E): N 118.586 118.586 118.835 -0.249 RESID 61 (E): HA 4.053 4.053 3.945 0.108 RESID 61 (E): CA 59.736 59.736 58.846 0.890 RESID 61 (E): CB 29.789 29.789 29.569 0.220 RESID 61 (E): H 8.312 8.312 7.709 0.603 RESID 62 (K): N 116.410 116.410 115.953 0.457 RESID 62 (K): HA 4.265 4.265 4.263 0.002 RESID 62 (K): CA 56.972 56.972 56.129 0.843 RESID 62 (K): CB 33.448 33.448 33.258 0.191 RESID 62 (K): H 8.386 8.386 7.694 0.692 RESID 63 (G): N 108.369 108.369 107.721 0.648 RESID 63 (G): CA 46.529 46.529 44.940 1.589 RESID 63 (G): H 7.794 7.794 8.144 -0.350 RESID 64 (T): N 112.951 112.951 115.277 -2.326 RESID 64 (T): HA 3.852 3.852 3.944 -0.092 RESID 64 (T): CA 63.448 63.448 65.363 -1.915 RESID 64 (T): CB 68.247 68.247 69.400 -1.153 RESID 64 (T): H 8.541 8.541 8.200 0.341 RESID 65 (Y): N 118.411 118.411 117.511 0.900 RESID 65 (Y): HA 4.500 4.500 4.442 0.058 RESID 65 (Y): CA 57.596 57.596 57.767 -0.172 RESID 65 (Y): CB 40.730 40.730 38.986 1.744 RESID 65 (Y): H 7.191 7.191 7.742 -0.551 RESID 66 (A): N 123.133 123.133 120.546 2.587 RESID 66 (A): HA 3.917 3.917 4.394 -0.477 RESID 66 (A): CA 52.734 52.734 52.205 0.529 RESID 66 (A): CB 20.379 20.379 20.593 -0.214 RESID 66 (A): H 9.032 9.032 8.695 0.337 RESID 67 (T): N 103.589 103.589 108.651 -5.062 RESID 67 (T): HA 4.839 4.839 4.774 0.065 RESID 67 (T): CA 60.855 60.855 61.341 -0.486 RESID 67 (T): CB 73.682 73.682 69.888 3.794 RESID 67 (T): H 7.363 7.363 7.557 -0.194 RESID 68 (D): N 122.642 122.642 122.425 0.217 RESID 68 (D): HA 4.411 4.411 4.549 -0.138 RESID 68 (D): CA 57.405 57.405 56.831 0.574 RESID 68 (D): CB 41.087 41.087 40.265 0.822 RESID 68 (D): H 8.856 8.856 8.970 -0.114 RESID 69 (V): N 120.437 120.437 119.159 1.278 RESID 69 (V): HA 3.475 3.475 3.765 -0.290 RESID 69 (V): CA 66.100 66.100 66.696 -0.596 RESID 69 (V): CB 31.814 31.814 31.852 -0.038 RESID 69 (V): H 7.926 7.926 7.921 0.005 RESID 70 (D): N 120.353 120.353 119.446 0.907 RESID 70 (D): HA 4.503 4.503 4.428 0.075 RESID 70 (D): CA 58.077 58.077 57.800 0.277 RESID 70 (D): CB 41.656 41.656 40.640 1.016 RESID 70 (D): H 7.752 7.752 8.194 -0.442 RESID 71 (V): N 120.008 120.008 119.876 0.132 RESID 71 (V): HA 3.011 3.011 3.724 -0.713 RESID 71 (V): CA 66.773 66.773 66.115 0.658 RESID 71 (V): CB 31.227 31.227 31.316 -0.089 RESID 71 (V): H 6.981 6.981 8.130 -1.149 RESID 72 (Q): N 118.564 118.564 120.170 -1.606 RESID 72 (Q): HA 3.824 3.824 4.010 -0.186 RESID 72 (Q): CA 60.831 60.831 59.276 1.555 RESID 72 (Q): CB 29.890 29.890 28.298 1.592 RESID 72 (Q): H 7.853 7.853 8.258 -0.405 RESID 73 (N): N 117.665 117.665 118.243 -0.578 RESID 73 (N): HA 4.595 4.595 4.453 0.142 RESID 73 (N): CA 55.341 55.341 56.550 -1.209 RESID 73 (N): CB 37.472 37.472 38.461 -0.988 RESID 73 (N): H 9.084 9.084 8.189 0.895 RESID 74 (D): N 124.148 124.148 120.612 3.536 RESID 74 (D): HA 4.845 4.845 4.414 0.431 RESID 74 (D): CA 57.394 57.394 57.359 0.035 RESID 74 (D): CB 39.400 39.400 40.857 -1.457 RESID 74 (D): H 7.745 7.745 8.028 -0.283 RESID 75 (V): N 121.980 121.980 119.758 2.222 RESID 75 (V): HA 3.258 3.258 3.790 -0.532 RESID 75 (V): CA 67.125 67.125 65.901 1.224 RESID 75 (V): CB 31.047 31.047 31.918 -0.870 RESID 75 (V): H 7.963 7.963 8.028 -0.065 RESID 76 (A): N 121.703 121.703 122.380 -0.677 RESID 76 (A): HA 3.449 3.449 4.012 -0.563 RESID 76 (A): CB 18.165 18.165 18.124 0.041 RESID 76 (A): H 8.502 8.502 8.100 0.402 RESID 77 (R): N 119.928 119.928 119.514 0.414 RESID 77 (R): CA 58.957 58.957 58.715 0.242 RESID 77 (R): CB 30.553 30.553 29.937 0.616 RESID 77 (R): H 7.919 7.919 8.063 -0.144 RESID 78 (M): N 120.866 120.866 118.780 2.086 RESID 78 (M): HA 3.692 3.692 4.187 -0.495 RESID 78 (M): CA 59.481 59.481 59.448 0.033 RESID 78 (M): CB 33.917 33.917 32.545 1.372 RESID 78 (M): H 8.166 8.166 8.068 0.098 RESID 79 (I): N 120.889 120.889 119.893 0.996 RESID 79 (I): HA 3.455 3.455 3.412 0.043 RESID 79 (I): CA 66.144 66.144 65.602 0.542 RESID 79 (I): CB 38.638 38.638 37.346 1.292 RESID 79 (I): H 7.837 7.837 8.425 -0.588 RESID 80 (T): N 117.486 117.486 114.712 2.774 RESID 80 (T): HA 4.222 4.222 3.870 0.352 RESID 80 (T): CA 67.350 67.350 66.308 1.042 RESID 80 (T): CB 68.820 68.820 68.068 0.752 RESID 80 (T): H 8.586 8.586 8.209 0.377 RESID 81 (N): N 119.977 119.977 121.587 -1.610 RESID 81 (N): HA 4.285 4.285 4.467 -0.182 RESID 81 (N): CA 55.398 55.398 56.293 -0.895 RESID 81 (N): CB 37.743 37.743 38.201 -0.458 RESID 81 (N): H 8.997 8.997 8.209 0.788 RESID 82 (A): N 120.346 120.346 123.120 -2.774 RESID 82 (A): HA 3.892 3.892 4.175 -0.283 RESID 82 (A): CA 55.178 55.178 55.084 0.094 RESID 82 (A): CB 18.984 18.984 18.556 0.428 RESID 82 (A): H 7.204 7.204 8.035 -0.831 RESID 83 (L): N 119.805 119.805 119.443 0.362 RESID 83 (L): HA 4.173 4.173 4.067 0.106 RESID 83 (L): CA 56.799 56.799 57.865 -1.066 RESID 83 (L): CB 41.423 41.423 42.047 -0.624 RESID 83 (L): H 7.918 7.918 8.097 -0.179 RESID 84 (E): N 117.889 117.889 119.039 -1.150 RESID 84 (E): HA 4.210 4.210 4.012 0.198 RESID 84 (E): CA 57.965 57.965 59.206 -1.241 RESID 84 (E): CB 30.087 30.087 29.636 0.451 RESID 84 (E): H 8.031 8.031 8.062 -0.031 RESID 85 (Y): N 116.330 116.330 118.583 -2.253 RESID 85 (Y): HA 4.181 4.181 4.500 -0.319 RESID 85 (Y): CA 61.138 61.138 59.462 1.677 RESID 85 (Y): CB 40.665 40.665 39.532 1.133 RESID 85 (Y): H 8.179 8.179 7.923 0.256 RESID 86 (N): N 113.714 113.714 117.624 -3.910 RESID 86 (N): HA 4.457 4.457 4.357 0.100 RESID 86 (N): CA 53.712 53.712 53.874 -0.162 RESID 86 (N): CB 41.230 41.230 38.247 2.983 RESID 86 (N): H 7.411 7.411 8.029 -0.618 RESID 87 (A): N 122.163 122.163 121.824 0.339 RESID 87 (A): HA 4.080 4.080 3.613 0.467 RESID 87 (A): CA 51.768 51.768 52.482 -0.714 RESID 87 (A): CB 19.004 19.004 18.001 1.003 RESID 87 (A): H 8.665 8.665 7.392 1.273 RESID 88 (K): N 124.465 124.465 124.906 -0.441 RESID 88 (K): HA 2.170 2.170 4.273 -2.103 RESID 88 (K): CA 58.137 58.137 56.596 1.541 RESID 88 (K): CB 31.508 31.508 34.030 -2.522 RESID 88 (K): H 8.604 8.604 7.593 1.011 RESID 89 (G): N 111.214 111.214 106.489 4.725 RESID 89 (G): CA 45.256 45.256 45.218 0.038 RESID 89 (G): H 6.965 6.965 8.647 -1.682 RESID 90 (S): N 116.153 116.153 116.927 -0.774 RESID 90 (S): HA 4.524 4.524 4.681 -0.157 RESID 90 (S): CA 58.340 58.340 57.913 0.427 RESID 90 (S): CB 66.082 66.082 63.975 2.107 RESID 90 (S): H 8.005 8.005 8.005 0.000 RESID 91 (T): N 117.085 117.085 116.387 0.698 RESID 91 (T): HA 3.892 3.892 4.096 -0.204 RESID 91 (T): CA 65.645 65.645 65.858 -0.213 RESID 91 (T): CB 67.919 67.919 68.528 -0.609 RESID 91 (T): H 8.945 8.945 8.863 0.082 RESID 92 (W): N 121.387 121.387 121.868 -0.481 RESID 92 (W): HA 4.266 4.266 4.523 -0.257 RESID 92 (W): CA 60.153 60.153 60.806 -0.653 RESID 92 (W): CB 28.800 28.800 28.817 -0.017 RESID 92 (W): H 7.834 7.834 8.786 -0.952 RESID 93 (Y): N 120.162 120.162 120.424 -0.262 RESID 93 (Y): HA 3.729 3.729 4.233 -0.504 RESID 93 (Y): CA 62.268 62.268 60.947 1.321 RESID 93 (Y): CB 40.168 40.168 37.926 2.242 RESID 93 (Y): H 7.640 7.640 8.104 -0.464 RESID 94 (Q): N 116.090 116.090 118.250 -2.160 RESID 94 (Q): HA 4.031 4.031 3.678 0.353 RESID 94 (Q): CA 59.147 59.147 60.091 -0.944 RESID 94 (Q): CB 28.710 28.710 28.606 0.104 RESID 94 (Q): H 8.427 8.427 7.765 0.662 RESID 95 (E): N 120.712 120.712 119.700 1.012 RESID 95 (E): HA 4.253 4.253 4.031 0.222 RESID 95 (E): CA 59.384 59.384 59.146 0.238 RESID 95 (E): CB 28.593 28.593 29.246 -0.653 RESID 95 (E): H 8.154 8.154 8.277 -0.123 RESID 96 (A): N 122.972 122.972 122.736 0.236 RESID 96 (A): HA 4.071 4.071 4.081 -0.010 RESID 96 (A): CA 56.126 56.126 55.117 1.009 RESID 96 (A): CB 17.660 17.660 18.489 -0.829 RESID 96 (A): H 8.293 8.293 8.169 0.124 RESID 97 (M): N 118.331 118.331 117.599 0.732 RESID 97 (M): HA 4.285 4.285 4.132 0.153 RESID 97 (M): CA 57.400 57.400 58.688 -1.288 RESID 97 (M): CB 30.752 30.752 32.184 -1.432 RESID 97 (M): H 8.601 8.601 8.186 0.415 RESID 98 (S): N 116.634 116.634 115.593 1.041 RESID 98 (S): HA 4.311 4.311 4.177 0.134 RESID 98 (S): CA 62.132 62.132 61.874 0.258 RESID 98 (S): H 7.942 7.942 8.118 -0.176 RESID 99 (F): N 123.747 123.747 122.199 1.548 RESID 99 (F): HA 4.128 4.128 4.318 -0.190 RESID 99 (F): CA 61.828 61.828 61.466 0.362 RESID 99 (F): CB 38.295 38.295 39.119 -0.824 RESID 99 (F): H 8.679 8.679 8.401 0.278 RESID 100 (R): N 121.985 121.985 119.373 2.612 RESID 100 (R): HA 4.119 4.119 4.169 -0.050 RESID 100 (R): CA 59.997 59.997 58.578 1.419 RESID 100 (R): CB 29.728 29.728 29.493 0.235 RESID 100 (R): H 8.862 8.862 8.310 0.552 RESID 101 (K): N 115.069 115.069 116.393 -1.324 RESID 101 (K): HA 4.250 4.250 4.186 0.064 RESID 101 (K): CA 58.261 58.261 58.768 -0.507 RESID 101 (K): CB 33.434 33.434 31.976 1.458 RESID 101 (K): H 7.666 7.666 7.466 0.200 RESID 102 (T): N 108.543 108.543 112.797 -4.254 RESID 102 (T): HA 4.633 4.633 4.513 0.120 RESID 102 (T): CA 62.886 62.886 61.968 0.919 RESID 102 (T): CB 71.786 71.786 70.010 1.776 RESID 102 (T): H 7.559 7.559 7.971 -0.412 RESID 103 (Y): N 122.299 122.299 123.760 -1.461 RESID 103 (Y): HA 4.169 4.169 4.233 -0.064 RESID 103 (Y): CA 62.414 62.414 61.986 0.428 RESID 103 (Y): CB 36.681 36.681 38.561 -1.880 RESID 103 (Y): H 8.795 8.795 8.060 0.735 RESID 104 (L): N 121.843 121.843 113.579 8.264 RESID 104 (L): HA 3.644 3.644 4.322 -0.678 RESID 104 (L): CA 57.552 57.552 57.293 0.259 RESID 104 (L): CB 40.322 40.322 41.754 -1.432 RESID 104 (L): H 7.528 7.528 7.518 0.010 RESID 105 (D): N 121.854 121.854 120.897 0.957 RESID 105 (D): HA 4.330 4.330 4.435 -0.105 RESID 105 (D): CA 57.395 57.395 57.345 0.050 RESID 105 (D): CB 40.579 40.579 40.870 -0.291 RESID 105 (D): H 7.788 7.788 8.355 -0.567 RESID 106 (L): N 119.721 119.721 115.778 3.943 RESID 106 (L): HA 3.982 3.982 4.436 -0.454 RESID 106 (L): CA 57.700 57.700 54.031 3.669 RESID 106 (L): CB 41.721 41.721 40.570 1.151 RESID 106 (L): H 7.900 7.900 7.864 0.036 RESID 107 (A): N 125.543 125.543 120.906 4.637 RESID 107 (A): HA 3.016 3.016 4.692 -1.676 RESID 107 (A): CA 55.647 55.647 51.930 3.717 RESID 107 (A): CB 17.073 17.073 19.834 -2.761 RESID 107 (A): H 8.317 8.317 7.773 0.544 RESID 108 (R): N 120.270 120.270 117.400 2.870 RESID 108 (R): HA 3.954 3.954 4.325 -0.371 RESID 108 (R): CA 59.464 59.464 57.433 2.031 RESID 108 (R): CB 29.618 29.618 30.343 -0.725 RESID 108 (R): H 7.682 7.682 8.332 -0.650 RESID 109 (Q): N 119.528 119.528 120.125 -0.597 RESID 109 (Q): HA 3.979 3.979 4.176 -0.197 RESID 109 (Q): CA 58.464 58.464 58.200 0.264 RESID 109 (Q): CB 28.978 28.978 28.799 0.179 RESID 109 (Q): H 8.455 8.455 8.020 0.435 RESID 110 (S): N 113.069 113.069 114.985 -1.916 RESID 110 (S): HA 4.335 4.335 4.257 0.078 RESID 110 (S): CA 59.317 59.317 58.748 0.569 RESID 110 (S): CB 64.083 64.083 63.273 0.810 RESID 110 (S): H 7.394 7.394 8.567 -1.173 N HA C CA CB H RESID 3 (K): 1.919 -0.249 ----- 1.743 -0.828 0.179 RESID 4 (N): 1.628 -0.258 ----- 0.233 -0.329 -0.014 RESID 5 (E): -1.586 0.055 ----- -2.085 0.238 -0.538 RESID 6 (R): 4.433 -0.213 ----- -1.187 -1.484 0.196 RESID 7 (D): 7.335 -0.040 ----- -0.544 -1.465 -0.203 RESID 8 (T): 2.793 -0.161 ----- -0.557 -0.315 0.315 RESID 9 (S): 1.198 0.004 ----- -0.532 0.642 -0.037 RESID 10 (F): 1.575 ----- ----- -1.698 0.180 0.295 RESID 11 (N): ----- -0.081 ----- -0.762 -0.900 ----- RESID 12 (K): 1.497 -0.359 ----- 1.627 0.803 0.498 RESID 13 (N): -2.479 -0.065 ----- 0.928 0.884 0.411 RESID 14 (G): -0.553 ----- ----- 0.728 ----- 0.020 RESID 15 (C): -0.280 0.012 ----- 1.987 -0.273 0.920 RESID 16 (L): -2.337 -0.025 ----- -0.230 -0.954 -0.012 RESID 17 (V): 4.510 -0.013 ----- 0.842 0.087 0.249 RESID 18 (F): 1.397 0.296 ----- -3.328 0.168 0.406 RESID 19 (V): -2.693 -0.456 ----- 0.140 -0.226 -0.320 RESID 20 (S): 0.292 0.084 ----- 0.782 ----- -0.095 RESID 21 (R): 1.574 0.394 ----- 0.691 0.613 0.616 RESID 22 (L): -1.422 -0.172 ----- -0.462 0.582 0.125 RESID 23 (W): 1.107 -0.817 ----- 0.893 -1.008 0.480 RESID 24 (D): -0.343 0.233 ----- -0.437 0.374 0.622 RESID 25 (L): 0.629 0.246 ----- -0.873 0.169 0.008 RESID 26 (D): 0.790 0.325 ----- -2.755 -0.069 -0.343 RESID 27 (K): 1.071 ----- ----- -0.946 -0.232 -0.425 RESID 28 (L): ----- -0.104 ----- -1.320 -0.353 ----- RESID 29 (G): 3.443 ----- ----- 0.001 ----- -0.793 RESID 30 (M): -3.274 -0.459 ----- 2.510 0.362 0.877 RESID 31 (F): -1.384 0.471 ----- -0.590 -1.998 2.658 RESID 32 (H): -3.773 -0.949 ----- 2.259 2.626 -1.335 RESID 33 (H): -4.085 ----- ----- ----- 9.403 0.864 RESID 34 (P): ----- -0.208 ----- -0.079 -0.209 ----- RESID 35 (V): 2.189 -0.502 ----- 0.613 0.506 0.273 RESID 36 (S): 1.559 0.086 ----- -1.166 -0.572 0.359 RESID 37 (A): 0.968 -0.096 ----- -0.404 0.071 0.290 RESID 38 (E): -1.840 -0.095 ----- -0.549 0.896 -0.745 RESID 39 (E): 1.290 ----- ----- 0.418 -0.474 -0.244 RESID 40 (L): -1.784 ----- ----- 0.305 -1.863 -0.316 RESID 41 (P): ----- 0.067 ----- 0.215 0.276 ----- RESID 42 (D): -1.097 -0.028 ----- 1.859 1.570 -0.063 RESID 43 (Y): 4.647 -0.224 ----- 0.982 2.527 0.056 RESID 44 (H): -1.900 0.446 ----- 0.091 -0.152 0.749 RESID 45 (T): 0.488 -0.123 ----- -0.670 -0.355 -0.254 RESID 46 (V): 1.499 -0.010 ----- -1.147 0.997 -0.292 RESID 47 (I): 7.515 -0.302 ----- -3.703 -5.072 0.151 RESID 48 (K): 8.115 0.626 ----- -0.392 1.040 0.098 RESID 49 (R): -0.965 0.086 ----- 0.241 -1.132 0.244 RESID 50 (P): ----- -0.394 ----- 0.145 0.409 ----- RESID 51 (V): -3.094 -0.104 ----- 1.936 -0.331 -0.032 RESID 52 (D): -4.088 0.057 ----- 0.531 -0.068 -0.977 RESID 53 (L): -5.672 2.433 ----- 0.476 0.926 1.184 RESID 54 (S): 3.765 ----- ----- 1.836 ----- 0.741 RESID 55 (S): ----- 0.133 ----- 0.027 -1.018 ----- RESID 56 (I): 2.816 0.670 ----- -0.215 1.098 0.189 RESID 57 (R): 0.221 -0.036 ----- 1.363 0.784 0.322 RESID 58 (D): -0.728 -0.126 ----- 0.451 0.623 0.284 RESID 59 (G): -2.396 ----- ----- 0.449 ----- 0.184 RESID 60 (I): 1.125 0.264 ----- 1.054 0.367 0.644 RESID 61 (E): -0.249 0.108 ----- 0.890 0.220 0.603 RESID 62 (K): 0.457 0.002 ----- 0.843 0.191 0.692 RESID 63 (G): 0.648 ----- ----- 1.589 ----- -0.350 RESID 64 (T): -2.326 -0.092 ----- -1.915 -1.153 0.341 RESID 65 (Y): 0.900 0.058 ----- -0.172 1.744 -0.551 RESID 66 (A): 2.587 -0.477 ----- 0.529 -0.214 0.337 RESID 67 (T): -5.062 0.065 ----- -0.486 3.794 -0.194 RESID 68 (D): 0.217 -0.138 ----- 0.574 0.822 -0.114 RESID 69 (V): 1.278 -0.290 ----- -0.596 -0.038 0.005 RESID 70 (D): 0.907 0.075 ----- 0.277 1.016 -0.442 RESID 71 (V): 0.132 -0.713 ----- 0.658 -0.089 -1.149 RESID 72 (Q): -1.606 -0.186 ----- 1.555 1.592 -0.405 RESID 73 (N): -0.578 0.142 ----- -1.209 -0.988 0.895 RESID 74 (D): 3.536 0.431 ----- 0.035 -1.457 -0.283 RESID 75 (V): 2.222 -0.532 ----- 1.224 -0.870 -0.065 RESID 76 (A): -0.677 -0.563 ----- ----- 0.041 0.402 RESID 77 (R): 0.414 ----- ----- 0.242 0.616 -0.144 RESID 78 (M): 2.086 -0.495 ----- 0.033 1.372 0.098 RESID 79 (I): 0.996 0.043 ----- 0.542 1.292 -0.588 RESID 80 (T): 2.774 0.352 ----- 1.042 0.752 0.377 RESID 81 (N): -1.610 -0.182 ----- -0.895 -0.458 0.788 RESID 82 (A): -2.774 -0.283 ----- 0.094 0.428 -0.831 RESID 83 (L): 0.362 0.106 ----- -1.066 -0.624 -0.179 RESID 84 (E): -1.150 0.198 ----- -1.241 0.451 -0.031 RESID 85 (Y): -2.253 -0.319 ----- 1.677 1.133 0.256 RESID 86 (N): -3.910 0.100 ----- -0.162 2.983 -0.618 RESID 87 (A): 0.339 0.467 ----- -0.714 1.003 1.273 RESID 88 (K): -0.441 -2.103 ----- 1.541 -2.522 1.011 RESID 89 (G): 4.725 ----- ----- 0.038 ----- -1.682 RESID 90 (S): -0.774 -0.157 ----- 0.427 2.107 0.000 RESID 91 (T): 0.698 -0.204 ----- -0.213 -0.609 0.082 RESID 92 (W): -0.481 -0.257 ----- -0.653 -0.017 -0.952 RESID 93 (Y): -0.262 -0.504 ----- 1.321 2.242 -0.464 RESID 94 (Q): -2.160 0.353 ----- -0.944 0.104 0.662 RESID 95 (E): 1.012 0.222 ----- 0.238 -0.653 -0.123 RESID 96 (A): 0.236 -0.010 ----- 1.009 -0.829 0.124 RESID 97 (M): 0.732 0.153 ----- -1.288 -1.432 0.415 RESID 98 (S): 1.041 0.134 ----- 0.258 ----- -0.176 RESID 99 (F): 1.548 -0.190 ----- 0.362 -0.824 0.278 RESID 100 (R): 2.612 -0.050 ----- 1.419 0.235 0.552 RESID 101 (K): -1.324 0.064 ----- -0.507 1.458 0.200 RESID 102 (T): -4.254 0.120 ----- 0.919 1.776 -0.412 RESID 103 (Y): -1.461 -0.064 ----- 0.428 -1.880 0.735 RESID 104 (L): 8.264 -0.678 ----- 0.259 -1.432 0.010 RESID 105 (D): 0.957 -0.105 ----- 0.050 -0.291 -0.567 RESID 106 (L): 3.943 -0.454 ----- 3.669 1.151 0.036 RESID 107 (A): 4.637 -1.676 ----- 3.717 -2.761 0.544 RESID 108 (R): 2.870 -0.371 ----- 2.031 -0.725 -0.650 RESID 109 (Q): -0.597 -0.197 ----- 0.264 0.179 0.435 RESID 110 (S): -1.916 0.078 ----- 0.569 0.810 -1.173 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 102 Average Difference: -0.420 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 102 Average Difference: 0.076 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 107 Average Difference: -0.194 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.556 ppm Count: 101 Average Difference: -0.159 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 102 Average Difference: -0.073 +/- 0.605 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.738 -0.259 RESID 2 (S): CA 58.201 58.201 57.425 0.776 RESID 2 (S): CB 63.944 63.944 65.038 -1.094 RESID 3 (K): N 122.735 122.735 118.653 4.082 RESID 3 (K): HA 4.302 4.302 3.932 0.370 RESID 3 (K): CA 56.824 56.824 57.854 -1.030 RESID 3 (K): CB 33.020 33.020 30.992 2.028 RESID 3 (K): H 8.372 8.372 8.820 -0.448 RESID 4 (N): N 120.046 120.046 111.948 8.098 RESID 4 (N): HA 4.649 4.649 4.748 -0.099 RESID 4 (N): CA 53.347 53.347 53.819 -0.472 RESID 4 (N): CB 38.932 38.932 38.479 0.453 RESID 4 (N): H 8.602 8.602 8.302 0.300 RESID 5 (E): N 121.760 121.760 120.398 1.362 RESID 5 (E): HA 4.242 4.242 4.311 -0.069 RESID 5 (E): CA 56.936 56.936 56.904 0.032 RESID 5 (E): CB 30.339 30.339 30.062 0.277 RESID 5 (E): H 8.438 8.438 8.260 0.178 RESID 6 (R): N 120.975 120.975 117.948 3.027 RESID 6 (R): HA 4.288 4.288 4.102 0.186 RESID 6 (R): CA 56.283 56.283 57.008 -0.725 RESID 6 (R): CB 30.593 30.593 29.462 1.131 RESID 6 (R): H 8.356 8.356 8.328 0.028 RESID 7 (D): N 121.521 121.521 121.387 0.134 RESID 7 (D): HA 4.654 4.654 4.667 -0.013 RESID 7 (D): CA 54.654 54.654 53.869 0.785 RESID 7 (D): CB 41.219 41.219 41.108 0.111 RESID 7 (D): H 8.388 8.388 8.425 -0.037 RESID 8 (T): N 113.888 113.888 113.240 0.648 RESID 8 (T): HA 4.436 4.436 4.008 0.428 RESID 8 (T): CA 61.387 61.387 62.993 -1.606 RESID 8 (T): CB 69.623 69.623 68.612 1.011 RESID 8 (T): H 8.148 8.148 8.096 0.052 RESID 9 (S): N 117.862 117.862 113.578 4.284 RESID 9 (S): HA 4.482 4.482 4.742 -0.260 RESID 9 (S): CA 59.079 59.079 58.302 0.777 RESID 9 (S): CB 64.154 64.154 63.980 0.174 RESID 9 (S): H 8.400 8.400 8.163 0.237 RESID 10 (F): N 124.125 124.125 120.549 3.576 RESID 10 (F): CA 55.526 55.526 56.791 -1.265 RESID 10 (F): CB 41.210 41.210 40.604 0.606 RESID 10 (F): H 8.319 8.319 7.695 0.624 RESID 11 (N): HA 4.617 4.617 4.535 0.082 RESID 11 (N): CA 50.779 50.779 51.401 -0.622 RESID 11 (N): CB 37.108 37.108 38.205 -1.097 RESID 12 (K): N 125.928 125.928 123.191 2.737 RESID 12 (K): HA 2.998 2.998 3.231 -0.233 RESID 12 (K): CA 60.936 60.936 59.135 1.801 RESID 12 (K): CB 32.665 32.665 32.134 0.531 RESID 12 (K): H 7.891 7.891 7.087 0.804 RESID 13 (N): N 115.119 115.119 116.127 -1.008 RESID 13 (N): HA 4.298 4.298 4.376 -0.078 RESID 13 (N): CA 56.575 56.575 56.319 0.256 RESID 13 (N): CB 37.894 37.894 37.946 -0.052 RESID 13 (N): H 8.658 8.658 8.363 0.295 RESID 14 (G): N 108.366 108.366 107.255 1.111 RESID 14 (G): CA 47.721 47.721 46.936 0.785 RESID 14 (G): H 7.767 7.767 7.712 0.055 RESID 15 (C): N 120.383 120.383 121.442 -1.059 RESID 15 (C): HA 4.231 4.231 4.207 0.024 RESID 15 (C): CA 65.697 65.697 62.334 3.363 RESID 15 (C): CB 26.602 26.602 27.320 -0.718 RESID 15 (C): H 8.323 8.323 7.383 0.940 RESID 16 (L): N 120.420 120.420 122.405 -1.985 RESID 16 (L): HA 4.074 4.074 4.062 0.012 RESID 16 (L): CA 58.346 58.346 58.259 0.087 RESID 16 (L): CB 41.010 41.010 42.117 -1.107 RESID 16 (L): H 8.126 8.126 8.138 -0.012 RESID 17 (V): N 123.733 123.733 118.981 4.752 RESID 17 (V): HA 3.647 3.647 3.627 0.020 RESID 17 (V): CA 66.885 66.885 65.619 1.266 RESID 17 (V): CB 31.753 31.753 31.059 0.694 RESID 17 (V): H 8.360 8.360 8.077 0.283 RESID 18 (F): N 121.885 121.885 121.459 0.426 RESID 18 (F): HA 4.474 4.474 4.063 0.411 RESID 18 (F): CA 59.090 59.090 62.171 -3.081 RESID 18 (F): CB 39.585 39.585 39.221 0.364 RESID 18 (F): H 8.552 8.552 8.060 0.492 RESID 19 (V): N 116.866 116.866 116.393 0.473 RESID 19 (V): HA 3.264 3.264 3.182 0.082 RESID 19 (V): CA 67.236 67.236 66.247 0.989 RESID 19 (V): CB 31.439 31.439 30.296 1.143 RESID 19 (V): H 8.150 8.150 8.315 -0.165 RESID 20 (S): N 116.718 116.718 116.480 0.238 RESID 20 (S): HA 4.155 4.155 4.224 -0.069 RESID 20 (S): CA 62.654 62.654 61.951 0.703 RESID 20 (S): H 8.154 8.154 8.028 0.126 RESID 21 (R): N 122.066 122.066 120.221 1.845 RESID 21 (R): HA 4.197 4.197 3.812 0.385 RESID 21 (R): CA 58.669 58.669 57.567 1.102 RESID 21 (R): CB 29.901 29.901 29.163 0.737 RESID 21 (R): H 8.517 8.517 7.772 0.745 RESID 22 (L): N 120.129 120.129 121.173 -1.044 RESID 22 (L): HA 3.757 3.757 3.863 -0.106 RESID 22 (L): CA 57.837 57.837 58.067 -0.230 RESID 22 (L): CB 42.262 42.262 41.461 0.801 RESID 22 (L): H 7.962 7.962 8.069 -0.107 RESID 23 (W): N 119.889 119.889 116.933 2.956 RESID 23 (W): HA 3.622 3.622 4.412 -0.790 RESID 23 (W): CA 61.889 61.889 59.292 2.597 RESID 23 (W): CB 28.090 28.090 28.334 -0.244 RESID 23 (W): H 8.846 8.846 7.852 0.994 RESID 24 (D): N 118.120 118.120 117.694 0.426 RESID 24 (D): HA 4.551 4.551 4.509 0.042 RESID 24 (D): CA 56.694 56.694 56.347 0.347 RESID 24 (D): CB 40.935 40.935 41.450 -0.515 RESID 24 (D): H 7.946 7.946 7.228 0.718 RESID 25 (L): N 120.219 120.219 118.697 1.522 RESID 25 (L): HA 4.169 4.169 3.999 0.170 RESID 25 (L): CA 56.130 56.130 56.467 -0.337 RESID 25 (L): CB 42.779 42.779 41.905 0.874 RESID 25 (L): H 7.779 7.779 7.577 0.202 RESID 26 (D): N 118.912 118.912 118.873 0.039 RESID 26 (D): HA 4.832 4.832 4.585 0.247 RESID 26 (D): CA 51.875 51.875 53.810 -1.935 RESID 26 (D): CB 39.658 39.658 40.021 -0.363 RESID 26 (D): H 7.576 7.576 7.916 -0.340 RESID 27 (K): N 126.220 126.220 123.460 2.760 RESID 27 (K): CA 58.093 58.093 58.317 -0.224 RESID 27 (K): CB 32.293 32.293 32.391 -0.097 RESID 27 (K): H 7.874 7.874 8.228 -0.354 RESID 28 (L): HA 4.109 4.109 4.193 -0.084 RESID 28 (L): CA 55.009 55.009 56.507 -1.498 RESID 28 (L): CB 41.765 41.765 42.491 -0.726 RESID 29 (G): N 110.548 110.548 105.724 4.824 RESID 29 (G): CA 45.767 45.767 45.404 0.363 RESID 29 (G): H 7.291 7.291 8.023 -0.732 RESID 30 (M): N 121.581 121.581 117.804 3.777 RESID 30 (M): HA 3.665 3.665 4.730 -1.065 RESID 30 (M): CA 57.567 57.567 55.615 1.952 RESID 30 (M): CB 31.869 31.869 33.449 -1.580 RESID 30 (M): H 8.457 8.457 7.839 0.618 RESID 31 (F): N 123.012 123.012 122.815 0.197 RESID 31 (F): HA 4.970 4.970 4.672 0.298 RESID 31 (F): CA 56.453 56.453 57.659 -1.206 RESID 31 (F): CB 39.376 39.376 40.596 -1.220 RESID 31 (F): H 10.538 10.538 8.803 1.735 RESID 32 (H): N 117.612 117.612 120.701 -3.089 RESID 32 (H): HA 3.708 3.708 4.606 -0.898 RESID 32 (H): CA 57.674 57.674 55.594 2.080 RESID 32 (H): CB 31.586 31.586 29.290 2.296 RESID 32 (H): H 6.500 6.500 8.121 -1.621 RESID 33 (H): N 114.240 114.240 117.735 -3.495 RESID 33 (H): CB 42.106 42.106 32.338 9.768 RESID 33 (H): H 8.256 8.256 7.523 0.733 RESID 34 (P): HA 4.334 4.334 4.482 -0.148 RESID 34 (P): CA 62.692 62.692 62.655 0.037 RESID 34 (P): CB 31.967 31.967 32.148 -0.181 RESID 35 (V): N 124.101 124.101 121.895 2.206 RESID 35 (V): HA 3.621 3.621 4.097 -0.476 RESID 35 (V): CA 62.897 62.897 62.086 0.811 RESID 35 (V): CB 32.334 32.334 32.470 -0.136 RESID 35 (V): H 8.429 8.429 8.070 0.359 RESID 36 (S): N 122.295 122.295 118.871 3.424 RESID 36 (S): HA 4.477 4.477 4.367 0.110 RESID 36 (S): CA 56.878 56.878 57.383 -0.505 RESID 36 (S): CB 63.981 63.981 64.912 -0.931 RESID 36 (S): H 8.665 8.665 8.210 0.455 RESID 37 (A): N 130.225 130.225 131.321 -1.096 RESID 37 (A): HA 4.103 4.103 4.158 -0.055 RESID 37 (A): CA 53.958 53.958 54.330 -0.372 RESID 37 (A): CB 18.481 18.481 18.687 -0.206 RESID 37 (A): H 8.926 8.926 8.661 0.265 RESID 38 (E): N 115.484 115.484 117.574 -2.090 RESID 38 (E): HA 3.979 3.979 4.063 -0.084 RESID 38 (E): CA 58.258 58.258 58.576 -0.318 RESID 38 (E): CB 29.716 29.716 29.282 0.434 RESID 38 (E): H 7.994 7.994 7.999 -0.005 RESID 39 (E): N 118.196 118.196 119.040 -0.844 RESID 39 (E): CA 57.582 57.582 57.217 0.365 RESID 39 (E): CB 30.764 30.764 31.322 -0.558 RESID 39 (E): H 7.381 7.381 7.541 -0.160 RESID 40 (L): N 118.767 118.767 120.869 -2.102 RESID 40 (L): CA 52.073 52.073 52.294 -0.221 RESID 40 (L): CB 39.898 39.898 42.115 -2.217 RESID 40 (L): H 7.585 7.585 8.223 -0.638 RESID 41 (P): HA 4.597 4.597 4.445 0.152 RESID 41 (P): CA 65.028 65.028 65.044 -0.016 RESID 41 (P): CB 32.122 32.122 31.656 0.466 RESID 42 (D): N 114.709 114.709 116.003 -1.294 RESID 42 (D): HA 4.624 4.624 4.687 -0.063 RESID 42 (D): CA 53.883 53.883 52.234 1.649 RESID 42 (D): CB 40.776 40.776 39.404 1.373 RESID 42 (D): H 8.361 8.361 8.480 -0.119 RESID 43 (Y): N 124.466 124.466 120.164 4.302 RESID 43 (Y): HA 3.720 3.720 4.023 -0.303 RESID 43 (Y): CA 62.349 62.349 61.153 1.196 RESID 43 (Y): CB 39.263 39.263 36.673 2.590 RESID 43 (Y): H 7.871 7.871 7.882 -0.011 RESID 44 (H): N 114.631 114.631 116.692 -2.061 RESID 44 (H): HA 4.427 4.427 3.897 0.530 RESID 44 (H): CA 58.183 58.183 58.239 -0.056 RESID 44 (H): CB 29.253 29.253 29.361 -0.108 RESID 44 (H): H 8.703 8.703 8.001 0.702 RESID 45 (T): N 113.031 113.031 112.445 0.586 RESID 45 (T): HA 4.107 4.107 4.179 -0.072 RESID 45 (T): CA 63.732 63.732 64.337 -0.605 RESID 45 (T): CB 69.078 69.078 69.514 -0.437 RESID 45 (T): H 7.446 7.446 7.828 -0.382 RESID 46 (V): N 120.501 120.501 118.666 1.835 RESID 46 (V): HA 3.906 3.906 4.087 -0.181 RESID 46 (V): CA 64.057 64.057 64.187 -0.130 RESID 46 (V): CB 33.782 33.782 32.661 1.121 RESID 46 (V): H 7.244 7.244 7.641 -0.397 RESID 47 (I): N 121.637 121.637 114.618 7.019 RESID 47 (I): HA 3.982 3.982 4.194 -0.212 RESID 47 (I): CA 57.437 57.437 61.341 -3.904 RESID 47 (I): CB 35.105 35.105 40.436 -5.331 RESID 47 (I): H 8.033 8.033 7.901 0.132 RESID 48 (K): N 124.243 124.243 116.602 7.641 RESID 48 (K): HA 4.156 4.156 3.276 0.880 RESID 48 (K): CA 57.000 57.000 57.289 -0.290 RESID 48 (K): CB 32.759 32.759 31.792 0.967 RESID 48 (K): H 7.967 7.967 7.414 0.553 RESID 49 (R): N 118.590 118.590 118.980 -0.390 RESID 49 (R): HA 4.754 4.754 4.653 0.101 RESID 49 (R): CA 53.323 53.323 53.087 0.236 RESID 49 (R): CB 30.631 30.631 31.519 -0.888 RESID 49 (R): H 8.246 8.246 7.983 0.263 RESID 50 (P): HA 4.126 4.126 4.535 -0.409 RESID 50 (P): CA 63.013 63.013 62.839 0.174 RESID 50 (P): CB 32.758 32.758 31.952 0.806 RESID 51 (V): N 120.644 120.644 124.141 -3.497 RESID 51 (V): HA 4.327 4.327 4.319 0.008 RESID 51 (V): CA 62.587 62.587 61.410 1.177 RESID 51 (V): CB 34.832 34.832 35.299 -0.467 RESID 51 (V): H 8.260 8.260 8.248 0.012 RESID 52 (D): N 121.640 121.640 125.598 -3.958 RESID 52 (D): HA 4.831 4.831 4.704 0.127 RESID 52 (D): CA 53.352 53.352 52.637 0.715 RESID 52 (D): CB 44.185 44.185 44.243 -0.058 RESID 52 (D): H 7.311 7.311 8.174 -0.863 RESID 53 (L): N 117.277 117.277 123.879 -6.602 RESID 53 (L): HA 6.614 6.614 4.110 2.504 RESID 53 (L): CA 58.591 58.591 57.824 0.767 RESID 53 (L): CB 43.312 43.312 42.211 1.101 RESID 53 (L): H 9.198 9.198 7.793 1.405 RESID 54 (S): N 118.173 118.173 113.316 4.857 RESID 54 (S): CA 63.185 63.185 61.725 1.460 RESID 54 (S): H 8.602 8.602 7.957 0.645 RESID 55 (S): HA 4.308 4.308 4.206 0.102 RESID 55 (S): CA 61.996 61.996 61.148 0.848 RESID 55 (S): CB 62.179 62.179 62.938 -0.759 RESID 56 (I): N 125.099 125.099 121.818 3.281 RESID 56 (I): HA 4.300 4.300 3.766 0.534 RESID 56 (I): CA 65.420 65.420 63.642 1.778 RESID 56 (I): CB 38.715 38.715 36.490 2.225 RESID 56 (I): H 8.219 8.219 8.163 0.056 RESID 57 (R): N 120.283 120.283 120.365 -0.082 RESID 57 (R): HA 3.810 3.810 3.873 -0.063 RESID 57 (R): CA 60.960 60.960 59.670 1.290 RESID 57 (R): CB 30.303 30.303 29.797 0.506 RESID 57 (R): H 8.444 8.444 8.123 0.321 RESID 58 (D): N 117.502 117.502 118.183 -0.681 RESID 58 (D): HA 4.365 4.365 4.483 -0.118 RESID 58 (D): CA 57.577 57.577 57.209 0.368 RESID 58 (D): CB 41.510 41.510 40.735 0.775 RESID 58 (D): H 8.278 8.278 8.286 -0.008 RESID 59 (G): N 106.787 106.787 108.454 -1.667 RESID 59 (G): CA 47.719 47.719 47.072 0.647 RESID 59 (G): H 8.211 8.211 8.259 -0.048 RESID 60 (I): N 122.919 122.919 122.579 0.340 RESID 60 (I): HA 4.107 4.107 3.900 0.207 RESID 60 (I): CA 66.269 66.269 63.621 2.648 RESID 60 (I): CB 38.276 38.276 37.472 0.804 RESID 60 (I): H 8.754 8.754 8.131 0.623 RESID 61 (E): N 118.586 118.586 118.302 0.284 RESID 61 (E): HA 4.053 4.053 4.078 -0.025 RESID 61 (E): CA 59.736 59.736 58.436 1.300 RESID 61 (E): CB 29.789 29.789 29.294 0.495 RESID 61 (E): H 8.312 8.312 7.664 0.648 RESID 62 (K): N 116.410 116.410 117.461 -1.051 RESID 62 (K): HA 4.265 4.265 4.233 0.032 RESID 62 (K): CA 56.972 56.972 56.027 0.945 RESID 62 (K): CB 33.448 33.448 32.626 0.822 RESID 62 (K): H 8.386 8.386 7.773 0.613 RESID 63 (G): N 108.369 108.369 107.066 1.303 RESID 63 (G): CA 46.529 46.529 44.660 1.869 RESID 63 (G): H 7.794 7.794 7.287 0.507 RESID 64 (T): N 112.951 112.951 116.288 -3.337 RESID 64 (T): HA 3.852 3.852 3.856 -0.004 RESID 64 (T): CA 63.448 63.448 64.814 -1.366 RESID 64 (T): CB 68.247 68.247 68.810 -0.563 RESID 64 (T): H 8.541 8.541 8.117 0.424 RESID 65 (Y): N 118.411 118.411 117.831 0.580 RESID 65 (Y): HA 4.500 4.500 4.296 0.204 RESID 65 (Y): CA 57.596 57.596 56.484 1.112 RESID 65 (Y): CB 40.730 40.730 37.786 2.944 RESID 65 (Y): H 7.191 7.191 7.545 -0.354 RESID 66 (A): N 123.133 123.133 125.774 -2.641 RESID 66 (A): HA 3.917 3.917 4.395 -0.478 RESID 66 (A): CA 52.734 52.734 52.926 -0.192 RESID 66 (A): CB 20.379 20.379 20.055 0.324 RESID 66 (A): H 9.032 9.032 8.602 0.430 RESID 67 (T): N 103.589 103.589 107.989 -4.400 RESID 67 (T): HA 4.839 4.839 4.393 0.446 RESID 67 (T): CA 60.855 60.855 61.556 -0.701 RESID 67 (T): CB 73.682 73.682 70.076 3.606 RESID 67 (T): H 7.363 7.363 7.485 -0.122 RESID 68 (D): N 122.642 122.642 122.060 0.582 RESID 68 (D): HA 4.411 4.411 4.398 0.013 RESID 68 (D): CA 57.405 57.405 56.762 0.643 RESID 68 (D): CB 41.087 41.087 40.606 0.481 RESID 68 (D): H 8.856 8.856 9.015 -0.159 RESID 69 (V): N 120.437 120.437 117.604 2.833 RESID 69 (V): HA 3.475 3.475 3.791 -0.316 RESID 69 (V): CA 66.100 66.100 66.408 -0.308 RESID 69 (V): CB 31.814 31.814 31.440 0.374 RESID 69 (V): H 7.926 7.926 8.071 -0.145 RESID 70 (D): N 120.353 120.353 120.174 0.179 RESID 70 (D): HA 4.503 4.503 4.427 0.076 RESID 70 (D): CA 58.077 58.077 57.817 0.260 RESID 70 (D): CB 41.656 41.656 40.879 0.777 RESID 70 (D): H 7.752 7.752 8.148 -0.396 RESID 71 (V): N 120.008 120.008 120.049 -0.041 RESID 71 (V): HA 3.011 3.011 3.714 -0.703 RESID 71 (V): CA 66.773 66.773 66.564 0.209 RESID 71 (V): CB 31.227 31.227 31.562 -0.335 RESID 71 (V): H 6.981 6.981 8.153 -1.172 RESID 72 (Q): N 118.564 118.564 120.390 -1.826 RESID 72 (Q): HA 3.824 3.824 4.013 -0.189 RESID 72 (Q): CA 60.831 60.831 59.357 1.474 RESID 72 (Q): CB 29.890 29.890 28.368 1.522 RESID 72 (Q): H 7.853 7.853 8.126 -0.273 RESID 73 (N): N 117.665 117.665 118.280 -0.615 RESID 73 (N): HA 4.595 4.595 4.398 0.197 RESID 73 (N): CA 55.341 55.341 56.568 -1.227 RESID 73 (N): CB 37.472 37.472 38.373 -0.901 RESID 73 (N): H 9.084 9.084 8.148 0.936 RESID 74 (D): N 124.148 124.148 120.497 3.651 RESID 74 (D): HA 4.845 4.845 4.376 0.469 RESID 74 (D): CA 57.394 57.394 57.104 0.290 RESID 74 (D): CB 39.400 39.400 40.735 -1.335 RESID 74 (D): H 7.745 7.745 8.097 -0.352 RESID 75 (V): N 121.980 121.980 119.720 2.260 RESID 75 (V): HA 3.258 3.258 3.764 -0.506 RESID 75 (V): CA 67.125 67.125 67.155 -0.030 RESID 75 (V): CB 31.047 31.047 31.875 -0.828 RESID 75 (V): H 7.963 7.963 8.070 -0.107 RESID 76 (A): N 121.703 121.703 122.294 -0.591 RESID 76 (A): HA 3.449 3.449 3.908 -0.459 RESID 76 (A): CB 18.165 18.165 18.249 -0.084 RESID 76 (A): H 8.502 8.502 8.266 0.236 RESID 77 (R): N 119.928 119.928 118.458 1.470 RESID 77 (R): CA 58.957 58.957 59.151 -0.194 RESID 77 (R): CB 30.553 30.553 30.022 0.531 RESID 77 (R): H 7.919 7.919 8.024 -0.105 RESID 78 (M): N 120.866 120.866 118.667 2.199 RESID 78 (M): HA 3.692 3.692 4.139 -0.447 RESID 78 (M): CA 59.481 59.481 59.390 0.091 RESID 78 (M): CB 33.917 33.917 32.629 1.288 RESID 78 (M): H 8.166 8.166 7.966 0.200 RESID 79 (I): N 120.889 120.889 116.460 4.429 RESID 79 (I): HA 3.455 3.455 3.602 -0.147 RESID 79 (I): CA 66.144 66.144 64.998 1.146 RESID 79 (I): CB 38.638 38.638 36.835 1.803 RESID 79 (I): H 7.837 7.837 8.276 -0.439 RESID 80 (T): N 117.486 117.486 117.067 0.419 RESID 80 (T): HA 4.222 4.222 3.918 0.304 RESID 80 (T): CA 67.350 67.350 67.388 -0.038 RESID 80 (T): CB 68.820 68.820 68.235 0.585 RESID 80 (T): H 8.586 8.586 8.237 0.349 RESID 81 (N): N 119.977 119.977 120.629 -0.652 RESID 81 (N): HA 4.285 4.285 4.564 -0.279 RESID 81 (N): CA 55.398 55.398 55.997 -0.599 RESID 81 (N): CB 37.743 37.743 38.267 -0.524 RESID 81 (N): H 8.997 8.997 8.180 0.817 RESID 82 (A): N 120.346 120.346 122.837 -2.491 RESID 82 (A): HA 3.892 3.892 4.279 -0.387 RESID 82 (A): CA 55.178 55.178 54.944 0.234 RESID 82 (A): CB 18.984 18.984 18.488 0.496 RESID 82 (A): H 7.204 7.204 8.107 -0.903 RESID 83 (L): N 119.805 119.805 118.942 0.863 RESID 83 (L): HA 4.173 4.173 4.112 0.061 RESID 83 (L): CA 56.799 56.799 58.009 -1.210 RESID 83 (L): CB 41.423 41.423 41.684 -0.261 RESID 83 (L): H 7.918 7.918 8.230 -0.312 RESID 84 (E): N 117.889 117.889 119.777 -1.888 RESID 84 (E): HA 4.210 4.210 4.056 0.154 RESID 84 (E): CA 57.965 57.965 59.409 -1.444 RESID 84 (E): CB 30.087 30.087 29.891 0.196 RESID 84 (E): H 8.031 8.031 8.127 -0.096 RESID 85 (Y): N 116.330 116.330 118.500 -2.170 RESID 85 (Y): HA 4.181 4.181 4.498 -0.317 RESID 85 (Y): CA 61.138 61.138 59.251 1.887 RESID 85 (Y): CB 40.665 40.665 39.670 0.995 RESID 85 (Y): H 8.179 8.179 8.008 0.171 RESID 86 (N): N 113.714 113.714 117.124 -3.410 RESID 86 (N): HA 4.457 4.457 4.380 0.077 RESID 86 (N): CA 53.712 53.712 53.563 0.149 RESID 86 (N): CB 41.230 41.230 39.448 1.782 RESID 86 (N): H 7.411 7.411 7.956 -0.545 RESID 87 (A): N 122.163 122.163 122.546 -0.383 RESID 87 (A): HA 4.080 4.080 4.323 -0.243 RESID 87 (A): CA 51.768 51.768 52.945 -1.177 RESID 87 (A): CB 19.004 19.004 18.083 0.921 RESID 87 (A): H 8.665 8.665 7.650 1.015 RESID 88 (K): N 124.465 124.465 126.536 -2.071 RESID 88 (K): HA 2.170 2.170 4.316 -2.146 RESID 88 (K): CA 58.137 58.137 56.309 1.828 RESID 88 (K): CB 31.508 31.508 34.220 -2.712 RESID 88 (K): H 8.604 8.604 8.263 0.341 RESID 89 (G): N 111.214 111.214 108.312 2.902 RESID 89 (G): CA 45.256 45.256 44.952 0.304 RESID 89 (G): H 6.965 6.965 8.219 -1.254 RESID 90 (S): N 116.153 116.153 115.080 1.073 RESID 90 (S): HA 4.524 4.524 4.621 -0.097 RESID 90 (S): CA 58.340 58.340 57.078 1.262 RESID 90 (S): CB 66.082 66.082 64.063 2.019 RESID 90 (S): H 8.005 8.005 7.826 0.179 RESID 91 (T): N 117.085 117.085 117.792 -0.707 RESID 91 (T): HA 3.892 3.892 4.193 -0.301 RESID 91 (T): CA 65.645 65.645 66.423 -0.778 RESID 91 (T): CB 67.919 67.919 69.039 -1.120 RESID 91 (T): H 8.945 8.945 8.635 0.310 RESID 92 (W): N 121.387 121.387 121.209 0.178 RESID 92 (W): HA 4.266 4.266 4.359 -0.093 RESID 92 (W): CA 60.153 60.153 59.491 0.662 RESID 92 (W): CB 28.800 28.800 29.488 -0.689 RESID 92 (W): H 7.834 7.834 8.434 -0.600 RESID 93 (Y): N 120.162 120.162 120.335 -0.173 RESID 93 (Y): HA 3.729 3.729 4.063 -0.334 RESID 93 (Y): CA 62.268 62.268 61.679 0.589 RESID 93 (Y): CB 40.168 40.168 38.173 1.994 RESID 93 (Y): H 7.640 7.640 8.173 -0.533 RESID 94 (Q): N 116.090 116.090 118.015 -1.925 RESID 94 (Q): HA 4.031 4.031 3.826 0.205 RESID 94 (Q): CA 59.147 59.147 59.166 -0.019 RESID 94 (Q): CB 28.710 28.710 28.585 0.125 RESID 94 (Q): H 8.427 8.427 7.830 0.597 RESID 95 (E): N 120.712 120.712 119.932 0.780 RESID 95 (E): HA 4.253 4.253 4.009 0.244 RESID 95 (E): CA 59.384 59.384 59.038 0.346 RESID 95 (E): CB 28.593 28.593 29.390 -0.797 RESID 95 (E): H 8.154 8.154 8.100 0.054 RESID 96 (A): N 122.972 122.972 122.236 0.736 RESID 96 (A): HA 4.071 4.071 4.135 -0.064 RESID 96 (A): CA 56.126 56.126 55.184 0.943 RESID 96 (A): CB 17.660 17.660 18.248 -0.588 RESID 96 (A): H 8.293 8.293 8.102 0.191 RESID 97 (M): N 118.331 118.331 117.142 1.189 RESID 97 (M): HA 4.285 4.285 4.087 0.198 RESID 97 (M): CA 57.400 57.400 58.658 -1.258 RESID 97 (M): CB 30.752 30.752 32.205 -1.453 RESID 97 (M): H 8.601 8.601 8.115 0.486 RESID 98 (S): N 116.634 116.634 115.412 1.222 RESID 98 (S): HA 4.311 4.311 4.117 0.194 RESID 98 (S): CA 62.132 62.132 61.161 0.971 RESID 98 (S): H 7.942 7.942 8.099 -0.157 RESID 99 (F): N 123.747 123.747 120.723 3.024 RESID 99 (F): HA 4.128 4.128 4.320 -0.192 RESID 99 (F): CA 61.828 61.828 60.657 1.171 RESID 99 (F): CB 38.295 38.295 39.092 -0.797 RESID 99 (F): H 8.679 8.679 8.107 0.572 RESID 100 (R): N 121.985 121.985 119.654 2.331 RESID 100 (R): HA 4.119 4.119 4.061 0.058 RESID 100 (R): CA 59.997 59.997 59.324 0.673 RESID 100 (R): CB 29.728 29.728 29.770 -0.042 RESID 100 (R): H 8.862 8.862 8.372 0.490 RESID 101 (K): N 115.069 115.069 116.677 -1.608 RESID 101 (K): HA 4.250 4.250 4.167 0.083 RESID 101 (K): CA 58.261 58.261 58.917 -0.656 RESID 101 (K): CB 33.434 33.434 32.386 1.048 RESID 101 (K): H 7.666 7.666 7.549 0.117 RESID 102 (T): N 108.543 108.543 112.385 -3.842 RESID 102 (T): HA 4.633 4.633 4.558 0.075 RESID 102 (T): CA 62.886 62.886 61.928 0.958 RESID 102 (T): CB 71.786 71.786 69.879 1.907 RESID 102 (T): H 7.559 7.559 8.034 -0.475 RESID 103 (Y): N 122.299 122.299 124.543 -2.244 RESID 103 (Y): HA 4.169 4.169 4.202 -0.033 RESID 103 (Y): CA 62.414 62.414 62.317 0.097 RESID 103 (Y): CB 36.681 36.681 38.369 -1.688 RESID 103 (Y): H 8.795 8.795 8.282 0.513 RESID 104 (L): N 121.843 121.843 115.424 6.419 RESID 104 (L): HA 3.644 3.644 4.264 -0.620 RESID 104 (L): CA 57.552 57.552 57.927 -0.375 RESID 104 (L): CB 40.322 40.322 41.334 -1.012 RESID 104 (L): H 7.528 7.528 7.357 0.171 RESID 105 (D): N 121.854 121.854 119.414 2.440 RESID 105 (D): HA 4.330 4.330 4.425 -0.095 RESID 105 (D): CA 57.395 57.395 57.111 0.284 RESID 105 (D): CB 40.579 40.579 40.631 -0.052 RESID 105 (D): H 7.788 7.788 8.124 -0.336 RESID 106 (L): N 119.721 119.721 118.151 1.570 RESID 106 (L): HA 3.982 3.982 4.187 -0.205 RESID 106 (L): CA 57.700 57.700 56.729 0.971 RESID 106 (L): CB 41.721 41.721 42.109 -0.388 RESID 106 (L): H 7.900 7.900 7.776 0.124 RESID 107 (A): N 125.543 125.543 119.886 5.657 RESID 107 (A): HA 3.016 3.016 4.508 -1.492 RESID 107 (A): CA 55.647 55.647 51.600 4.047 RESID 107 (A): CB 17.073 17.073 17.970 -0.897 RESID 107 (A): H 8.317 8.317 7.514 0.803 RESID 108 (R): N 120.270 120.270 119.087 1.183 RESID 108 (R): HA 3.954 3.954 4.335 -0.381 RESID 108 (R): CA 59.464 59.464 57.152 2.312 RESID 108 (R): CB 29.618 29.618 30.447 -0.829 RESID 108 (R): H 7.682 7.682 7.840 -0.158 RESID 109 (Q): N 119.528 119.528 120.235 -0.707 RESID 109 (Q): HA 3.979 3.979 4.134 -0.155 RESID 109 (Q): CA 58.464 58.464 58.604 -0.140 RESID 109 (Q): CB 28.978 28.978 28.762 0.216 RESID 109 (Q): H 8.455 8.455 8.026 0.429 RESID 110 (S): N 113.069 113.069 114.637 -1.568 RESID 110 (S): HA 4.335 4.335 4.311 0.024 RESID 110 (S): CA 59.317 59.317 58.933 0.384 RESID 110 (S): CB 64.083 64.083 63.353 0.730 RESID 110 (S): H 7.394 7.394 8.305 -0.911 N HA C CA CB H RESID 3 (K): 4.082 0.370 ----- -1.030 2.028 -0.448 RESID 4 (N): 8.098 -0.099 ----- -0.472 0.453 0.300 RESID 5 (E): 1.362 -0.069 ----- 0.032 0.277 0.178 RESID 6 (R): 3.027 0.186 ----- -0.725 1.131 0.028 RESID 7 (D): 0.134 -0.013 ----- 0.785 0.111 -0.037 RESID 8 (T): 0.648 0.428 ----- -1.606 1.011 0.052 RESID 9 (S): 4.284 -0.260 ----- 0.777 0.174 0.237 RESID 10 (F): 3.576 ----- ----- -1.265 0.606 0.624 RESID 11 (N): ----- 0.082 ----- -0.622 -1.097 ----- RESID 12 (K): 2.737 -0.233 ----- 1.801 0.531 0.804 RESID 13 (N): -1.008 -0.078 ----- 0.256 -0.052 0.295 RESID 14 (G): 1.111 ----- ----- 0.785 ----- 0.055 RESID 15 (C): -1.059 0.024 ----- 3.363 -0.718 0.940 RESID 16 (L): -1.985 0.012 ----- 0.087 -1.107 -0.012 RESID 17 (V): 4.752 0.020 ----- 1.266 0.694 0.283 RESID 18 (F): 0.426 0.411 ----- -3.081 0.364 0.492 RESID 19 (V): 0.473 0.082 ----- 0.989 1.143 -0.165 RESID 20 (S): 0.238 -0.069 ----- 0.703 ----- 0.126 RESID 21 (R): 1.845 0.385 ----- 1.102 0.737 0.745 RESID 22 (L): -1.044 -0.106 ----- -0.230 0.801 -0.107 RESID 23 (W): 2.956 -0.790 ----- 2.597 -0.244 0.994 RESID 24 (D): 0.426 0.042 ----- 0.347 -0.515 0.718 RESID 25 (L): 1.522 0.170 ----- -0.337 0.874 0.202 RESID 26 (D): 0.039 0.247 ----- -1.935 -0.363 -0.340 RESID 27 (K): 2.760 ----- ----- -0.224 -0.097 -0.354 RESID 28 (L): ----- -0.084 ----- -1.498 -0.726 ----- RESID 29 (G): 4.824 ----- ----- 0.363 ----- -0.732 RESID 30 (M): 3.777 -1.065 ----- 1.952 -1.580 0.618 RESID 31 (F): 0.197 0.298 ----- -1.206 -1.220 1.735 RESID 32 (H): -3.089 -0.898 ----- 2.080 2.296 -1.621 RESID 33 (H): -3.495 ----- ----- ----- 9.768 0.733 RESID 34 (P): ----- -0.148 ----- 0.037 -0.181 ----- RESID 35 (V): 2.206 -0.476 ----- 0.811 -0.136 0.359 RESID 36 (S): 3.424 0.110 ----- -0.505 -0.931 0.455 RESID 37 (A): -1.096 -0.055 ----- -0.372 -0.206 0.265 RESID 38 (E): -2.090 -0.084 ----- -0.318 0.434 -0.005 RESID 39 (E): -0.844 ----- ----- 0.365 -0.558 -0.160 RESID 40 (L): -2.102 ----- ----- -0.221 -2.217 -0.638 RESID 41 (P): ----- 0.152 ----- -0.016 0.466 ----- RESID 42 (D): -1.294 -0.063 ----- 1.649 1.373 -0.119 RESID 43 (Y): 4.302 -0.303 ----- 1.196 2.590 -0.011 RESID 44 (H): -2.061 0.530 ----- -0.056 -0.108 0.702 RESID 45 (T): 0.586 -0.072 ----- -0.605 -0.437 -0.382 RESID 46 (V): 1.835 -0.181 ----- -0.130 1.121 -0.397 RESID 47 (I): 7.019 -0.212 ----- -3.904 -5.331 0.132 RESID 48 (K): 7.641 0.880 ----- -0.290 0.967 0.553 RESID 49 (R): -0.390 0.101 ----- 0.236 -0.888 0.263 RESID 50 (P): ----- -0.409 ----- 0.174 0.806 ----- RESID 51 (V): -3.497 0.008 ----- 1.177 -0.467 0.012 RESID 52 (D): -3.958 0.127 ----- 0.715 -0.058 -0.863 RESID 53 (L): -6.602 2.504 ----- 0.767 1.101 1.405 RESID 54 (S): 4.857 ----- ----- 1.460 ----- 0.645 RESID 55 (S): ----- 0.102 ----- 0.848 -0.759 ----- RESID 56 (I): 3.281 0.534 ----- 1.778 2.225 0.056 RESID 57 (R): -0.082 -0.063 ----- 1.290 0.506 0.321 RESID 58 (D): -0.681 -0.118 ----- 0.368 0.775 -0.008 RESID 59 (G): -1.667 ----- ----- 0.647 ----- -0.048 RESID 60 (I): 0.340 0.207 ----- 2.648 0.804 0.623 RESID 61 (E): 0.284 -0.025 ----- 1.300 0.495 0.648 RESID 62 (K): -1.051 0.032 ----- 0.945 0.822 0.613 RESID 63 (G): 1.303 ----- ----- 1.869 ----- 0.507 RESID 64 (T): -3.337 -0.004 ----- -1.366 -0.563 0.424 RESID 65 (Y): 0.580 0.204 ----- 1.112 2.944 -0.354 RESID 66 (A): -2.641 -0.478 ----- -0.192 0.324 0.430 RESID 67 (T): -4.400 0.446 ----- -0.701 3.606 -0.122 RESID 68 (D): 0.582 0.013 ----- 0.643 0.481 -0.159 RESID 69 (V): 2.833 -0.316 ----- -0.308 0.374 -0.145 RESID 70 (D): 0.179 0.076 ----- 0.260 0.777 -0.396 RESID 71 (V): -0.041 -0.703 ----- 0.209 -0.335 -1.172 RESID 72 (Q): -1.826 -0.189 ----- 1.474 1.522 -0.273 RESID 73 (N): -0.615 0.197 ----- -1.227 -0.901 0.936 RESID 74 (D): 3.651 0.469 ----- 0.290 -1.335 -0.352 RESID 75 (V): 2.260 -0.506 ----- -0.030 -0.828 -0.107 RESID 76 (A): -0.591 -0.459 ----- ----- -0.084 0.236 RESID 77 (R): 1.470 ----- ----- -0.194 0.531 -0.105 RESID 78 (M): 2.199 -0.447 ----- 0.091 1.288 0.200 RESID 79 (I): 4.429 -0.147 ----- 1.146 1.803 -0.439 RESID 80 (T): 0.419 0.304 ----- -0.038 0.585 0.349 RESID 81 (N): -0.652 -0.279 ----- -0.599 -0.524 0.817 RESID 82 (A): -2.491 -0.387 ----- 0.234 0.496 -0.903 RESID 83 (L): 0.863 0.061 ----- -1.210 -0.261 -0.312 RESID 84 (E): -1.888 0.154 ----- -1.444 0.196 -0.096 RESID 85 (Y): -2.170 -0.317 ----- 1.887 0.995 0.171 RESID 86 (N): -3.410 0.077 ----- 0.149 1.782 -0.545 RESID 87 (A): -0.383 -0.243 ----- -1.177 0.921 1.015 RESID 88 (K): -2.071 -2.146 ----- 1.828 -2.712 0.341 RESID 89 (G): 2.902 ----- ----- 0.304 ----- -1.254 RESID 90 (S): 1.073 -0.097 ----- 1.262 2.019 0.179 RESID 91 (T): -0.707 -0.301 ----- -0.778 -1.120 0.310 RESID 92 (W): 0.178 -0.093 ----- 0.662 -0.689 -0.600 RESID 93 (Y): -0.173 -0.334 ----- 0.589 1.994 -0.533 RESID 94 (Q): -1.925 0.205 ----- -0.019 0.125 0.597 RESID 95 (E): 0.780 0.244 ----- 0.346 -0.797 0.054 RESID 96 (A): 0.736 -0.064 ----- 0.943 -0.588 0.191 RESID 97 (M): 1.189 0.198 ----- -1.258 -1.453 0.486 RESID 98 (S): 1.222 0.194 ----- 0.971 ----- -0.157 RESID 99 (F): 3.024 -0.192 ----- 1.171 -0.797 0.572 RESID 100 (R): 2.331 0.058 ----- 0.673 -0.042 0.490 RESID 101 (K): -1.608 0.083 ----- -0.656 1.048 0.117 RESID 102 (T): -3.842 0.075 ----- 0.958 1.907 -0.475 RESID 103 (Y): -2.244 -0.033 ----- 0.097 -1.688 0.513 RESID 104 (L): 6.419 -0.620 ----- -0.375 -1.012 0.171 RESID 105 (D): 2.440 -0.095 ----- 0.284 -0.052 -0.336 RESID 106 (L): 1.570 -0.205 ----- 0.971 -0.388 0.124 RESID 107 (A): 5.657 -1.492 ----- 4.047 -0.897 0.803 RESID 108 (R): 1.183 -0.381 ----- 2.312 -0.829 -0.158 RESID 109 (Q): -0.707 -0.155 ----- -0.140 0.216 0.429 RESID 110 (S): -1.568 0.024 ----- 0.384 0.730 -0.911 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 102 Average Difference: -0.609 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 102 Average Difference: 0.041 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 107 Average Difference: -0.311 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.572 ppm Count: 101 Average Difference: -0.249 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 102 Average Difference: -0.111 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.917 -0.438 RESID 2 (S): CA 58.201 58.201 57.408 0.793 RESID 2 (S): CB 63.944 63.944 65.199 -1.255 RESID 3 (K): N 122.735 122.735 122.776 -0.041 RESID 3 (K): HA 4.302 4.302 4.492 -0.190 RESID 3 (K): CA 56.824 56.824 56.442 0.382 RESID 3 (K): CB 33.020 33.020 33.364 -0.344 RESID 3 (K): H 8.372 8.372 8.470 -0.098 RESID 4 (N): N 120.046 120.046 121.223 -1.177 RESID 4 (N): HA 4.649 4.649 4.705 -0.056 RESID 4 (N): CA 53.347 53.347 52.998 0.348 RESID 4 (N): CB 38.932 38.932 38.994 -0.062 RESID 4 (N): H 8.602 8.602 8.718 -0.116 RESID 5 (E): N 121.760 121.760 122.516 -0.756 RESID 5 (E): HA 4.242 4.242 4.067 0.175 RESID 5 (E): CA 56.936 56.936 58.188 -1.252 RESID 5 (E): CB 30.339 30.339 30.058 0.281 RESID 5 (E): H 8.438 8.438 9.038 -0.600 RESID 6 (R): N 120.975 120.975 120.069 0.906 RESID 6 (R): HA 4.288 4.288 4.453 -0.165 RESID 6 (R): CA 56.283 56.283 55.929 0.354 RESID 6 (R): CB 30.593 30.593 31.049 -0.456 RESID 6 (R): H 8.356 8.356 8.198 0.158 RESID 7 (D): N 121.521 121.521 115.854 5.667 RESID 7 (D): HA 4.654 4.654 4.586 0.068 RESID 7 (D): CA 54.654 54.654 54.495 0.160 RESID 7 (D): CB 41.219 41.219 40.500 0.719 RESID 7 (D): H 8.388 8.388 8.453 -0.065 RESID 8 (T): N 113.888 113.888 112.465 1.423 RESID 8 (T): HA 4.436 4.436 4.297 0.139 RESID 8 (T): CA 61.387 61.387 61.879 -0.492 RESID 8 (T): CB 69.623 69.623 68.427 1.196 RESID 8 (T): H 8.148 8.148 7.792 0.356 RESID 9 (S): N 117.862 117.862 115.083 2.779 RESID 9 (S): HA 4.482 4.482 4.573 -0.091 RESID 9 (S): CA 59.079 59.079 58.245 0.834 RESID 9 (S): CB 64.154 64.154 64.918 -0.764 RESID 9 (S): H 8.400 8.400 7.778 0.622 RESID 10 (F): N 124.125 124.125 118.270 5.855 RESID 10 (F): CA 55.526 55.526 56.275 -0.749 RESID 10 (F): CB 41.210 41.210 40.260 0.951 RESID 10 (F): H 8.319 8.319 7.505 0.814 RESID 11 (N): HA 4.617 4.617 4.703 -0.086 RESID 11 (N): CA 50.779 50.779 51.277 -0.498 RESID 11 (N): CB 37.108 37.108 39.296 -2.188 RESID 12 (K): N 125.928 125.928 127.507 -1.579 RESID 12 (K): HA 2.998 2.998 3.974 -0.976 RESID 12 (K): CA 60.936 60.936 59.302 1.634 RESID 12 (K): CB 32.665 32.665 32.696 -0.031 RESID 12 (K): H 7.891 7.891 8.748 -0.857 RESID 13 (N): N 115.119 115.119 117.271 -2.152 RESID 13 (N): HA 4.298 4.298 4.462 -0.164 RESID 13 (N): CA 56.575 56.575 56.680 -0.105 RESID 13 (N): CB 37.894 37.894 38.311 -0.417 RESID 13 (N): H 8.658 8.658 8.605 0.053 RESID 14 (G): N 108.366 108.366 107.377 0.989 RESID 14 (G): CA 47.721 47.721 47.486 0.235 RESID 14 (G): H 7.767 7.767 8.050 -0.283 RESID 15 (C): N 120.383 120.383 120.877 -0.494 RESID 15 (C): HA 4.231 4.231 4.363 -0.132 RESID 15 (C): CA 65.697 65.697 62.732 2.965 RESID 15 (C): CB 26.602 26.602 27.961 -1.359 RESID 15 (C): H 8.323 8.323 7.376 0.947 RESID 16 (L): N 120.420 120.420 121.808 -1.388 RESID 16 (L): HA 4.074 4.074 4.022 0.052 RESID 16 (L): CA 58.346 58.346 58.500 -0.154 RESID 16 (L): CB 41.010 41.010 41.970 -0.960 RESID 16 (L): H 8.126 8.126 8.082 0.044 RESID 17 (V): N 123.733 123.733 118.764 4.969 RESID 17 (V): HA 3.647 3.647 3.727 -0.080 RESID 17 (V): CA 66.885 66.885 66.112 0.773 RESID 17 (V): CB 31.753 31.753 31.808 -0.055 RESID 17 (V): H 8.360 8.360 8.164 0.196 RESID 18 (F): N 121.885 121.885 120.695 1.190 RESID 18 (F): HA 4.474 4.474 3.218 1.256 RESID 18 (F): CA 59.090 59.090 60.792 -1.702 RESID 18 (F): CB 39.585 39.585 38.618 0.967 RESID 18 (F): H 8.552 8.552 8.124 0.428 RESID 19 (V): N 116.866 116.866 118.653 -1.787 RESID 19 (V): HA 3.264 3.264 3.123 0.141 RESID 19 (V): CA 67.236 67.236 66.120 1.116 RESID 19 (V): CB 31.439 31.439 31.466 -0.027 RESID 19 (V): H 8.150 8.150 8.124 0.026 RESID 20 (S): N 116.718 116.718 116.060 0.658 RESID 20 (S): HA 4.155 4.155 3.964 0.191 RESID 20 (S): CA 62.654 62.654 62.008 0.646 RESID 20 (S): H 8.154 8.154 7.938 0.216 RESID 21 (R): N 122.066 122.066 120.446 1.620 RESID 21 (R): HA 4.197 4.197 3.783 0.414 RESID 21 (R): CA 58.669 58.669 57.548 1.121 RESID 21 (R): CB 29.901 29.901 29.541 0.360 RESID 21 (R): H 8.517 8.517 7.936 0.581 RESID 22 (L): N 120.129 120.129 120.294 -0.165 RESID 22 (L): HA 3.757 3.757 3.904 -0.147 RESID 22 (L): CA 57.837 57.837 58.127 -0.290 RESID 22 (L): CB 42.262 42.262 40.734 1.528 RESID 22 (L): H 7.962 7.962 7.596 0.366 RESID 23 (W): N 119.889 119.889 117.645 2.244 RESID 23 (W): HA 3.622 3.622 4.389 -0.767 RESID 23 (W): CA 61.889 61.889 60.572 1.317 RESID 23 (W): CB 28.090 28.090 28.793 -0.703 RESID 23 (W): H 8.846 8.846 8.168 0.678 RESID 24 (D): N 118.120 118.120 117.107 1.013 RESID 24 (D): HA 4.551 4.551 4.388 0.163 RESID 24 (D): CA 56.694 56.694 56.605 0.090 RESID 24 (D): CB 40.935 40.935 41.044 -0.109 RESID 24 (D): H 7.946 7.946 7.232 0.714 RESID 25 (L): N 120.219 120.219 116.728 3.491 RESID 25 (L): HA 4.169 4.169 4.264 -0.095 RESID 25 (L): CA 56.130 56.130 57.080 -0.950 RESID 25 (L): CB 42.779 42.779 42.034 0.745 RESID 25 (L): H 7.779 7.779 7.508 0.271 RESID 26 (D): N 118.912 118.912 120.486 -1.574 RESID 26 (D): HA 4.832 4.832 4.643 0.189 RESID 26 (D): CA 51.875 51.875 54.261 -2.386 RESID 26 (D): CB 39.658 39.658 39.200 0.458 RESID 26 (D): H 7.576 7.576 7.870 -0.294 RESID 27 (K): N 126.220 126.220 121.462 4.758 RESID 27 (K): CA 58.093 58.093 58.987 -0.894 RESID 27 (K): CB 32.293 32.293 32.384 -0.091 RESID 27 (K): H 7.874 7.874 8.250 -0.376 RESID 28 (L): HA 4.109 4.109 4.217 -0.108 RESID 28 (L): CA 55.009 55.009 56.233 -1.224 RESID 28 (L): CB 41.765 41.765 42.588 -0.823 RESID 29 (G): N 110.548 110.548 106.570 3.978 RESID 29 (G): CA 45.767 45.767 45.104 0.663 RESID 29 (G): H 7.291 7.291 7.940 -0.649 RESID 30 (M): N 121.581 121.581 122.758 -1.177 RESID 30 (M): HA 3.665 3.665 4.120 -0.455 RESID 30 (M): CA 57.567 57.567 54.704 2.863 RESID 30 (M): CB 31.869 31.869 30.191 1.678 RESID 30 (M): H 8.457 8.457 8.176 0.281 RESID 31 (F): N 123.012 123.012 123.865 -0.853 RESID 31 (F): HA 4.970 4.970 4.403 0.567 RESID 31 (F): CA 56.453 56.453 57.055 -0.602 RESID 31 (F): CB 39.376 39.376 40.695 -1.319 RESID 31 (F): H 10.538 10.538 7.474 3.064 RESID 32 (H): N 117.612 117.612 122.297 -4.685 RESID 32 (H): HA 3.708 3.708 4.904 -1.196 RESID 32 (H): CA 57.674 57.674 55.484 2.190 RESID 32 (H): CB 31.586 31.586 28.972 2.614 RESID 32 (H): H 6.500 6.500 8.539 -2.039 RESID 33 (H): N 114.240 114.240 120.025 -5.785 RESID 33 (H): CB 42.106 42.106 32.822 9.284 RESID 33 (H): H 8.256 8.256 8.351 -0.095 RESID 34 (P): HA 4.334 4.334 4.556 -0.222 RESID 34 (P): CA 62.692 62.692 62.813 -0.121 RESID 34 (P): CB 31.967 31.967 32.419 -0.452 RESID 35 (V): N 124.101 124.101 121.557 2.544 RESID 35 (V): HA 3.621 3.621 4.059 -0.438 RESID 35 (V): CA 62.897 62.897 62.282 0.615 RESID 35 (V): CB 32.334 32.334 32.804 -0.470 RESID 35 (V): H 8.429 8.429 7.992 0.437 RESID 36 (S): N 122.295 122.295 121.611 0.684 RESID 36 (S): HA 4.477 4.477 4.420 0.057 RESID 36 (S): CA 56.878 56.878 57.553 -0.675 RESID 36 (S): CB 63.981 63.981 64.542 -0.561 RESID 36 (S): H 8.665 8.665 8.553 0.112 RESID 37 (A): N 130.225 130.225 130.468 -0.243 RESID 37 (A): HA 4.103 4.103 4.191 -0.088 RESID 37 (A): CA 53.958 53.958 54.149 -0.191 RESID 37 (A): CB 18.481 18.481 18.758 -0.277 RESID 37 (A): H 8.926 8.926 8.690 0.236 RESID 38 (E): N 115.484 115.484 117.556 -2.072 RESID 38 (E): HA 3.979 3.979 4.057 -0.078 RESID 38 (E): CA 58.258 58.258 58.825 -0.567 RESID 38 (E): CB 29.716 29.716 29.032 0.684 RESID 38 (E): H 7.994 7.994 8.405 -0.411 RESID 39 (E): N 118.196 118.196 116.850 1.346 RESID 39 (E): CA 57.582 57.582 56.982 0.600 RESID 39 (E): CB 30.764 30.764 31.090 -0.326 RESID 39 (E): H 7.381 7.381 7.697 -0.316 RESID 40 (L): N 118.767 118.767 121.143 -2.376 RESID 40 (L): CA 52.073 52.073 51.834 0.239 RESID 40 (L): CB 39.898 39.898 41.831 -1.933 RESID 40 (L): H 7.585 7.585 7.816 -0.231 RESID 41 (P): HA 4.597 4.597 4.546 0.051 RESID 41 (P): CA 65.028 65.028 64.585 0.443 RESID 41 (P): CB 32.122 32.122 31.907 0.215 RESID 42 (D): N 114.709 114.709 115.535 -0.826 RESID 42 (D): HA 4.624 4.624 4.703 -0.079 RESID 42 (D): CA 53.883 53.883 52.328 1.555 RESID 42 (D): CB 40.776 40.776 39.547 1.228 RESID 42 (D): H 8.361 8.361 8.493 -0.132 RESID 43 (Y): N 124.466 124.466 120.274 4.192 RESID 43 (Y): HA 3.720 3.720 4.085 -0.365 RESID 43 (Y): CA 62.349 62.349 61.421 0.928 RESID 43 (Y): CB 39.263 39.263 36.799 2.464 RESID 43 (Y): H 7.871 7.871 7.872 -0.001 RESID 44 (H): N 114.631 114.631 116.621 -1.990 RESID 44 (H): HA 4.427 4.427 3.940 0.487 RESID 44 (H): CA 58.183 58.183 58.440 -0.257 RESID 44 (H): CB 29.253 29.253 29.404 -0.150 RESID 44 (H): H 8.703 8.703 7.784 0.919 RESID 45 (T): N 113.031 113.031 115.045 -2.014 RESID 45 (T): HA 4.107 4.107 4.141 -0.034 RESID 45 (T): CA 63.732 63.732 65.956 -2.224 RESID 45 (T): CB 69.078 69.078 69.441 -0.363 RESID 45 (T): H 7.446 7.446 7.723 -0.277 RESID 46 (V): N 120.501 120.501 120.856 -0.355 RESID 46 (V): HA 3.906 3.906 4.022 -0.116 RESID 46 (V): CA 64.057 64.057 64.720 -0.663 RESID 46 (V): CB 33.782 33.782 32.386 1.396 RESID 46 (V): H 7.244 7.244 8.487 -1.243 RESID 47 (I): N 121.637 121.637 118.286 3.351 RESID 47 (I): HA 3.982 3.982 4.563 -0.581 RESID 47 (I): CA 57.437 57.437 58.610 -1.173 RESID 47 (I): CB 35.105 35.105 35.801 -0.696 RESID 47 (I): H 8.033 8.033 7.979 0.054 RESID 48 (K): N 124.243 124.243 123.726 0.517 RESID 48 (K): HA 4.156 4.156 4.235 -0.079 RESID 48 (K): CA 57.000 57.000 58.379 -1.379 RESID 48 (K): CB 32.759 32.759 32.513 0.246 RESID 48 (K): H 7.967 7.967 8.498 -0.531 RESID 49 (R): N 118.590 118.590 120.367 -1.777 RESID 49 (R): HA 4.754 4.754 4.771 -0.017 RESID 49 (R): CA 53.323 53.323 52.965 0.359 RESID 49 (R): CB 30.631 30.631 31.760 -1.129 RESID 49 (R): H 8.246 8.246 7.622 0.624 RESID 50 (P): HA 4.126 4.126 4.413 -0.287 RESID 50 (P): CA 63.013 63.013 62.449 0.564 RESID 50 (P): CB 32.758 32.758 32.388 0.370 RESID 51 (V): N 120.644 120.644 120.246 0.398 RESID 51 (V): HA 4.327 4.327 4.388 -0.061 RESID 51 (V): CA 62.587 62.587 60.704 1.883 RESID 51 (V): CB 34.832 34.832 34.638 0.195 RESID 51 (V): H 8.260 8.260 8.158 0.102 RESID 52 (D): N 121.640 121.640 126.525 -4.885 RESID 52 (D): HA 4.831 4.831 4.856 -0.025 RESID 52 (D): CA 53.352 53.352 52.954 0.398 RESID 52 (D): CB 44.185 44.185 43.667 0.518 RESID 52 (D): H 7.311 7.311 8.294 -0.983 RESID 53 (L): N 117.277 117.277 123.119 -5.842 RESID 53 (L): HA 6.614 6.614 4.150 2.464 RESID 53 (L): CA 58.591 58.591 57.743 0.848 RESID 53 (L): CB 43.312 43.312 42.354 0.958 RESID 53 (L): H 9.198 9.198 8.342 0.856 RESID 54 (S): N 118.173 118.173 114.791 3.382 RESID 54 (S): CA 63.185 63.185 62.068 1.117 RESID 54 (S): H 8.602 8.602 8.276 0.326 RESID 55 (S): HA 4.308 4.308 4.207 0.101 RESID 55 (S): CA 61.996 61.996 61.543 0.453 RESID 55 (S): CB 62.179 62.179 62.894 -0.715 RESID 56 (I): N 125.099 125.099 122.368 2.731 RESID 56 (I): HA 4.300 4.300 3.676 0.624 RESID 56 (I): CA 65.420 65.420 65.242 0.178 RESID 56 (I): CB 38.715 38.715 37.725 0.990 RESID 56 (I): H 8.219 8.219 7.448 0.771 RESID 57 (R): N 120.283 120.283 120.118 0.165 RESID 57 (R): HA 3.810 3.810 3.872 -0.062 RESID 57 (R): CA 60.960 60.960 59.490 1.470 RESID 57 (R): CB 30.303 30.303 29.601 0.702 RESID 57 (R): H 8.444 8.444 7.857 0.587 RESID 58 (D): N 117.502 117.502 117.888 -0.386 RESID 58 (D): HA 4.365 4.365 4.472 -0.107 RESID 58 (D): CA 57.577 57.577 56.852 0.725 RESID 58 (D): CB 41.510 41.510 40.596 0.914 RESID 58 (D): H 8.278 8.278 8.033 0.245 RESID 59 (G): N 106.787 106.787 108.767 -1.980 RESID 59 (G): CA 47.719 47.719 47.159 0.560 RESID 59 (G): H 8.211 8.211 7.928 0.283 RESID 60 (I): N 122.919 122.919 121.529 1.390 RESID 60 (I): HA 4.107 4.107 3.459 0.648 RESID 60 (I): CA 66.269 66.269 64.890 1.379 RESID 60 (I): CB 38.276 38.276 37.928 0.348 RESID 60 (I): H 8.754 8.754 7.949 0.805 RESID 61 (E): N 118.586 118.586 118.743 -0.157 RESID 61 (E): HA 4.053 4.053 3.924 0.129 RESID 61 (E): CA 59.736 59.736 58.834 0.902 RESID 61 (E): CB 29.789 29.789 29.569 0.220 RESID 61 (E): H 8.312 8.312 7.698 0.614 RESID 62 (K): N 116.410 116.410 115.916 0.494 RESID 62 (K): HA 4.265 4.265 4.250 0.015 RESID 62 (K): CA 56.972 56.972 55.804 1.168 RESID 62 (K): CB 33.448 33.448 33.313 0.135 RESID 62 (K): H 8.386 8.386 7.770 0.616 RESID 63 (G): N 108.369 108.369 107.577 0.792 RESID 63 (G): CA 46.529 46.529 45.165 1.364 RESID 63 (G): H 7.794 7.794 7.903 -0.109 RESID 64 (T): N 112.951 112.951 115.241 -2.290 RESID 64 (T): HA 3.852 3.852 3.885 -0.033 RESID 64 (T): CA 63.448 63.448 65.156 -1.708 RESID 64 (T): CB 68.247 68.247 69.101 -0.854 RESID 64 (T): H 8.541 8.541 7.986 0.555 RESID 65 (Y): N 118.411 118.411 119.624 -1.213 RESID 65 (Y): HA 4.500 4.500 4.289 0.211 RESID 65 (Y): CA 57.596 57.596 58.395 -0.799 RESID 65 (Y): CB 40.730 40.730 36.814 3.916 RESID 65 (Y): H 7.191 7.191 7.677 -0.486 RESID 66 (A): N 123.133 123.133 127.018 -3.885 RESID 66 (A): HA 3.917 3.917 4.351 -0.434 RESID 66 (A): CA 52.734 52.734 52.970 -0.236 RESID 66 (A): CB 20.379 20.379 20.443 -0.064 RESID 66 (A): H 9.032 9.032 8.522 0.510 RESID 67 (T): N 103.589 103.589 108.137 -4.548 RESID 67 (T): HA 4.839 4.839 4.385 0.454 RESID 67 (T): CA 60.855 60.855 60.507 0.348 RESID 67 (T): CB 73.682 73.682 70.270 3.412 RESID 67 (T): H 7.363 7.363 7.298 0.065 RESID 68 (D): N 122.642 122.642 121.652 0.990 RESID 68 (D): HA 4.411 4.411 4.356 0.055 RESID 68 (D): CA 57.405 57.405 57.226 0.179 RESID 68 (D): CB 41.087 41.087 40.127 0.961 RESID 68 (D): H 8.856 8.856 8.812 0.044 RESID 69 (V): N 120.437 120.437 118.015 2.422 RESID 69 (V): HA 3.475 3.475 3.811 -0.336 RESID 69 (V): CA 66.100 66.100 66.394 -0.294 RESID 69 (V): CB 31.814 31.814 31.343 0.471 RESID 69 (V): H 7.926 7.926 7.963 -0.037 RESID 70 (D): N 120.353 120.353 119.666 0.687 RESID 70 (D): HA 4.503 4.503 4.454 0.049 RESID 70 (D): CA 58.077 58.077 57.250 0.827 RESID 70 (D): CB 41.656 41.656 40.649 1.007 RESID 70 (D): H 7.752 7.752 8.205 -0.453 RESID 71 (V): N 120.008 120.008 120.048 -0.040 RESID 71 (V): HA 3.011 3.011 3.676 -0.665 RESID 71 (V): CA 66.773 66.773 66.416 0.357 RESID 71 (V): CB 31.227 31.227 31.299 -0.072 RESID 71 (V): H 6.981 6.981 8.017 -1.036 RESID 72 (Q): N 118.564 118.564 120.064 -1.500 RESID 72 (Q): HA 3.824 3.824 3.890 -0.066 RESID 72 (Q): CA 60.831 60.831 59.382 1.449 RESID 72 (Q): CB 29.890 29.890 28.390 1.500 RESID 72 (Q): H 7.853 7.853 8.193 -0.340 RESID 73 (N): N 117.665 117.665 118.278 -0.613 RESID 73 (N): HA 4.595 4.595 4.390 0.205 RESID 73 (N): CA 55.341 55.341 56.079 -0.738 RESID 73 (N): CB 37.472 37.472 37.691 -0.218 RESID 73 (N): H 9.084 9.084 8.176 0.908 RESID 74 (D): N 124.148 124.148 120.873 3.275 RESID 74 (D): HA 4.845 4.845 4.450 0.395 RESID 74 (D): CA 57.394 57.394 57.067 0.327 RESID 74 (D): CB 39.400 39.400 40.818 -1.418 RESID 74 (D): H 7.745 7.745 8.135 -0.390 RESID 75 (V): N 121.980 121.980 119.440 2.540 RESID 75 (V): HA 3.258 3.258 3.568 -0.310 RESID 75 (V): CA 67.125 67.125 66.612 0.513 RESID 75 (V): CB 31.047 31.047 31.202 -0.155 RESID 75 (V): H 7.963 7.963 8.115 -0.152 RESID 76 (A): N 121.703 121.703 122.574 -0.871 RESID 76 (A): HA 3.449 3.449 3.949 -0.500 RESID 76 (A): CB 18.165 18.165 18.424 -0.259 RESID 76 (A): H 8.502 8.502 8.321 0.181 RESID 77 (R): N 119.928 119.928 118.663 1.265 RESID 77 (R): CA 58.957 58.957 58.699 0.258 RESID 77 (R): CB 30.553 30.553 29.949 0.604 RESID 77 (R): H 7.919 7.919 8.063 -0.144 RESID 78 (M): N 120.866 120.866 119.324 1.542 RESID 78 (M): HA 3.692 3.692 4.223 -0.531 RESID 78 (M): CA 59.481 59.481 59.709 -0.228 RESID 78 (M): CB 33.917 33.917 32.650 1.267 RESID 78 (M): H 8.166 8.166 8.007 0.159 RESID 79 (I): N 120.889 120.889 116.867 4.022 RESID 79 (I): HA 3.455 3.455 3.960 -0.505 RESID 79 (I): CA 66.144 66.144 65.313 0.831 RESID 79 (I): CB 38.638 38.638 37.400 1.238 RESID 79 (I): H 7.837 7.837 8.556 -0.719 RESID 80 (T): N 117.486 117.486 117.671 -0.185 RESID 80 (T): HA 4.222 4.222 3.997 0.225 RESID 80 (T): CA 67.350 67.350 67.599 -0.249 RESID 80 (T): CB 68.820 68.820 68.541 0.279 RESID 80 (T): H 8.586 8.586 8.227 0.359 RESID 81 (N): N 119.977 119.977 120.429 -0.452 RESID 81 (N): HA 4.285 4.285 4.572 -0.287 RESID 81 (N): CA 55.398 55.398 56.501 -1.103 RESID 81 (N): CB 37.743 37.743 38.385 -0.641 RESID 81 (N): H 8.997 8.997 8.240 0.757 RESID 82 (A): N 120.346 120.346 123.036 -2.690 RESID 82 (A): HA 3.892 3.892 4.277 -0.385 RESID 82 (A): CA 55.178 55.178 55.140 0.038 RESID 82 (A): CB 18.984 18.984 18.433 0.551 RESID 82 (A): H 7.204 7.204 8.342 -1.138 RESID 83 (L): N 119.805 119.805 119.647 0.158 RESID 83 (L): HA 4.173 4.173 4.189 -0.017 RESID 83 (L): CA 56.799 56.799 58.114 -1.315 RESID 83 (L): CB 41.423 41.423 42.187 -0.764 RESID 83 (L): H 7.918 7.918 8.271 -0.353 RESID 84 (E): N 117.889 117.889 119.450 -1.561 RESID 84 (E): HA 4.210 4.210 4.108 0.102 RESID 84 (E): CA 57.965 57.965 59.203 -1.238 RESID 84 (E): CB 30.087 30.087 29.834 0.253 RESID 84 (E): H 8.031 8.031 8.113 -0.082 RESID 85 (Y): N 116.330 116.330 119.397 -3.067 RESID 85 (Y): HA 4.181 4.181 4.468 -0.287 RESID 85 (Y): CA 61.138 61.138 60.505 0.633 RESID 85 (Y): CB 40.665 40.665 39.240 1.425 RESID 85 (Y): H 8.179 8.179 8.317 -0.138 RESID 86 (N): N 113.714 113.714 118.106 -4.392 RESID 86 (N): HA 4.457 4.457 4.373 0.084 RESID 86 (N): CA 53.712 53.712 53.293 0.419 RESID 86 (N): CB 41.230 41.230 39.075 2.155 RESID 86 (N): H 7.411 7.411 8.178 -0.767 RESID 87 (A): N 122.163 122.163 122.627 -0.464 RESID 87 (A): HA 4.080 4.080 4.440 -0.360 RESID 87 (A): CA 51.768 51.768 53.172 -1.404 RESID 87 (A): CB 19.004 19.004 17.945 1.059 RESID 87 (A): H 8.665 8.665 7.750 0.915 RESID 88 (K): N 124.465 124.465 122.820 1.645 RESID 88 (K): HA 2.170 2.170 4.261 -2.091 RESID 88 (K): CA 58.137 58.137 56.604 1.533 RESID 88 (K): CB 31.508 31.508 33.493 -1.985 RESID 88 (K): H 8.604 8.604 8.088 0.516 RESID 89 (G): N 111.214 111.214 108.482 2.732 RESID 89 (G): CA 45.256 45.256 45.147 0.109 RESID 89 (G): H 6.965 6.965 8.066 -1.101 RESID 90 (S): N 116.153 116.153 116.744 -0.591 RESID 90 (S): HA 4.524 4.524 4.147 0.377 RESID 90 (S): CA 58.340 58.340 61.208 -2.868 RESID 90 (S): CB 66.082 66.082 62.079 4.003 RESID 90 (S): H 8.005 8.005 8.227 -0.222 RESID 91 (T): N 117.085 117.085 118.261 -1.176 RESID 91 (T): HA 3.892 3.892 4.220 -0.328 RESID 91 (T): CA 65.645 65.645 66.087 -0.442 RESID 91 (T): CB 67.919 67.919 68.879 -0.960 RESID 91 (T): H 8.945 8.945 8.294 0.651 RESID 92 (W): N 121.387 121.387 122.737 -1.350 RESID 92 (W): HA 4.266 4.266 4.239 0.027 RESID 92 (W): CA 60.153 60.153 61.992 -1.839 RESID 92 (W): CB 28.800 28.800 29.255 -0.455 RESID 92 (W): H 7.834 7.834 7.756 0.078 RESID 93 (Y): N 120.162 120.162 119.141 1.021 RESID 93 (Y): HA 3.729 3.729 4.046 -0.317 RESID 93 (Y): CA 62.268 62.268 61.927 0.341 RESID 93 (Y): CB 40.168 40.168 37.824 2.344 RESID 93 (Y): H 7.640 7.640 8.340 -0.700 RESID 94 (Q): N 116.090 116.090 117.702 -1.612 RESID 94 (Q): HA 4.031 4.031 3.619 0.412 RESID 94 (Q): CA 59.147 59.147 59.064 0.083 RESID 94 (Q): CB 28.710 28.710 28.485 0.225 RESID 94 (Q): H 8.427 8.427 7.773 0.654 RESID 95 (E): N 120.712 120.712 119.836 0.876 RESID 95 (E): HA 4.253 4.253 3.787 0.466 RESID 95 (E): CA 59.384 59.384 58.842 0.542 RESID 95 (E): CB 28.593 28.593 28.988 -0.395 RESID 95 (E): H 8.154 8.154 7.985 0.169 RESID 96 (A): N 122.972 122.972 121.849 1.123 RESID 96 (A): HA 4.071 4.071 4.120 -0.049 RESID 96 (A): CA 56.126 56.126 55.387 0.739 RESID 96 (A): CB 17.660 17.660 18.454 -0.794 RESID 96 (A): H 8.293 8.293 8.084 0.209 RESID 97 (M): N 118.331 118.331 117.831 0.500 RESID 97 (M): HA 4.285 4.285 4.099 0.186 RESID 97 (M): CA 57.400 57.400 56.856 0.544 RESID 97 (M): CB 30.752 30.752 31.884 -1.132 RESID 97 (M): H 8.601 8.601 8.102 0.499 RESID 98 (S): N 116.634 116.634 115.552 1.082 RESID 98 (S): HA 4.311 4.311 4.070 0.241 RESID 98 (S): CA 62.132 62.132 61.493 0.639 RESID 98 (S): H 7.942 7.942 7.847 0.095 RESID 99 (F): N 123.747 123.747 120.402 3.345 RESID 99 (F): HA 4.128 4.128 4.360 -0.232 RESID 99 (F): CA 61.828 61.828 60.467 1.361 RESID 99 (F): CB 38.295 38.295 38.788 -0.493 RESID 99 (F): H 8.679 8.679 8.026 0.653 RESID 100 (R): N 121.985 121.985 119.757 2.228 RESID 100 (R): HA 4.119 4.119 4.299 -0.180 RESID 100 (R): CA 59.997 59.997 58.864 1.133 RESID 100 (R): CB 29.728 29.728 29.739 -0.011 RESID 100 (R): H 8.862 8.862 8.461 0.401 RESID 101 (K): N 115.069 115.069 117.480 -2.411 RESID 101 (K): HA 4.250 4.250 4.227 0.023 RESID 101 (K): CA 58.261 58.261 58.977 -0.716 RESID 101 (K): CB 33.434 33.434 32.217 1.217 RESID 101 (K): H 7.666 7.666 7.719 -0.053 RESID 102 (T): N 108.543 108.543 113.583 -5.040 RESID 102 (T): HA 4.633 4.633 4.442 0.191 RESID 102 (T): CA 62.886 62.886 63.026 -0.140 RESID 102 (T): CB 71.786 71.786 70.037 1.749 RESID 102 (T): H 7.559 7.559 7.601 -0.042 RESID 103 (Y): N 122.299 122.299 124.660 -2.361 RESID 103 (Y): HA 4.169 4.169 4.282 -0.113 RESID 103 (Y): CA 62.414 62.414 61.171 1.243 RESID 103 (Y): CB 36.681 36.681 38.294 -1.613 RESID 103 (Y): H 8.795 8.795 8.329 0.466 RESID 104 (L): N 121.843 121.843 116.066 5.777 RESID 104 (L): HA 3.644 3.644 3.679 -0.035 RESID 104 (L): CA 57.552 57.552 57.985 -0.433 RESID 104 (L): CB 40.322 40.322 41.009 -0.687 RESID 104 (L): H 7.528 7.528 7.350 0.178 RESID 105 (D): N 121.854 121.854 118.631 3.223 RESID 105 (D): HA 4.330 4.330 4.384 -0.054 RESID 105 (D): CA 57.395 57.395 57.473 -0.078 RESID 105 (D): CB 40.579 40.579 41.189 -0.610 RESID 105 (D): H 7.788 7.788 8.204 -0.416 RESID 106 (L): N 119.721 119.721 117.935 1.786 RESID 106 (L): HA 3.982 3.982 4.434 -0.452 RESID 106 (L): CA 57.700 57.700 55.515 2.185 RESID 106 (L): CB 41.721 41.721 41.701 0.020 RESID 106 (L): H 7.900 7.900 7.851 0.049 RESID 107 (A): N 125.543 125.543 119.888 5.655 RESID 107 (A): HA 3.016 3.016 4.464 -1.448 RESID 107 (A): CA 55.647 55.647 51.942 3.705 RESID 107 (A): CB 17.073 17.073 19.073 -2.000 RESID 107 (A): H 8.317 8.317 7.489 0.828 RESID 108 (R): N 120.270 120.270 117.881 2.389 RESID 108 (R): HA 3.954 3.954 4.268 -0.314 RESID 108 (R): CA 59.464 59.464 57.454 2.010 RESID 108 (R): CB 29.618 29.618 29.960 -0.342 RESID 108 (R): H 7.682 7.682 7.832 -0.150 RESID 109 (Q): N 119.528 119.528 121.026 -1.498 RESID 109 (Q): HA 3.979 3.979 4.139 -0.160 RESID 109 (Q): CA 58.464 58.464 58.498 -0.034 RESID 109 (Q): CB 28.978 28.978 28.335 0.643 RESID 109 (Q): H 8.455 8.455 8.384 0.071 RESID 110 (S): N 113.069 113.069 114.440 -1.371 RESID 110 (S): HA 4.335 4.335 4.354 -0.019 RESID 110 (S): CA 59.317 59.317 59.088 0.229 RESID 110 (S): CB 64.083 64.083 63.531 0.553 RESID 110 (S): H 7.394 7.394 7.969 -0.575 N HA C CA CB H RESID 3 (K): -0.041 -0.190 ----- 0.382 -0.344 -0.098 RESID 4 (N): -1.177 -0.056 ----- 0.348 -0.062 -0.116 RESID 5 (E): -0.756 0.175 ----- -1.252 0.281 -0.600 RESID 6 (R): 0.906 -0.165 ----- 0.354 -0.456 0.158 RESID 7 (D): 5.667 0.068 ----- 0.160 0.719 -0.065 RESID 8 (T): 1.423 0.139 ----- -0.492 1.196 0.356 RESID 9 (S): 2.779 -0.091 ----- 0.834 -0.764 0.622 RESID 10 (F): 5.855 ----- ----- -0.749 0.951 0.814 RESID 11 (N): ----- -0.086 ----- -0.498 -2.188 ----- RESID 12 (K): -1.579 -0.976 ----- 1.634 -0.031 -0.857 RESID 13 (N): -2.152 -0.164 ----- -0.105 -0.417 0.053 RESID 14 (G): 0.989 ----- ----- 0.235 ----- -0.283 RESID 15 (C): -0.494 -0.132 ----- 2.965 -1.359 0.947 RESID 16 (L): -1.388 0.052 ----- -0.154 -0.960 0.044 RESID 17 (V): 4.969 -0.080 ----- 0.773 -0.055 0.196 RESID 18 (F): 1.190 1.256 ----- -1.702 0.967 0.428 RESID 19 (V): -1.787 0.141 ----- 1.116 -0.027 0.026 RESID 20 (S): 0.658 0.191 ----- 0.646 ----- 0.216 RESID 21 (R): 1.620 0.414 ----- 1.121 0.360 0.581 RESID 22 (L): -0.165 -0.147 ----- -0.290 1.528 0.366 RESID 23 (W): 2.244 -0.767 ----- 1.317 -0.703 0.678 RESID 24 (D): 1.013 0.163 ----- 0.090 -0.109 0.714 RESID 25 (L): 3.491 -0.095 ----- -0.950 0.745 0.271 RESID 26 (D): -1.574 0.189 ----- -2.386 0.458 -0.294 RESID 27 (K): 4.758 ----- ----- -0.894 -0.091 -0.376 RESID 28 (L): ----- -0.108 ----- -1.224 -0.823 ----- RESID 29 (G): 3.978 ----- ----- 0.663 ----- -0.649 RESID 30 (M): -1.177 -0.455 ----- 2.863 1.678 0.281 RESID 31 (F): -0.853 0.567 ----- -0.602 -1.319 3.064 RESID 32 (H): -4.685 -1.196 ----- 2.190 2.614 -2.039 RESID 33 (H): -5.785 ----- ----- ----- 9.284 -0.095 RESID 34 (P): ----- -0.222 ----- -0.121 -0.452 ----- RESID 35 (V): 2.544 -0.438 ----- 0.615 -0.470 0.437 RESID 36 (S): 0.684 0.057 ----- -0.675 -0.561 0.112 RESID 37 (A): -0.243 -0.088 ----- -0.191 -0.277 0.236 RESID 38 (E): -2.072 -0.078 ----- -0.567 0.684 -0.411 RESID 39 (E): 1.346 ----- ----- 0.600 -0.326 -0.316 RESID 40 (L): -2.376 ----- ----- 0.239 -1.933 -0.231 RESID 41 (P): ----- 0.051 ----- 0.443 0.215 ----- RESID 42 (D): -0.826 -0.079 ----- 1.555 1.228 -0.132 RESID 43 (Y): 4.192 -0.365 ----- 0.928 2.464 -0.001 RESID 44 (H): -1.990 0.487 ----- -0.257 -0.150 0.919 RESID 45 (T): -2.014 -0.034 ----- -2.224 -0.363 -0.277 RESID 46 (V): -0.355 -0.116 ----- -0.663 1.396 -1.243 RESID 47 (I): 3.351 -0.581 ----- -1.173 -0.696 0.054 RESID 48 (K): 0.517 -0.079 ----- -1.379 0.246 -0.531 RESID 49 (R): -1.777 -0.017 ----- 0.359 -1.129 0.624 RESID 50 (P): ----- -0.287 ----- 0.564 0.370 ----- RESID 51 (V): 0.398 -0.061 ----- 1.883 0.195 0.102 RESID 52 (D): -4.885 -0.025 ----- 0.398 0.518 -0.983 RESID 53 (L): -5.842 2.464 ----- 0.848 0.958 0.856 RESID 54 (S): 3.382 ----- ----- 1.117 ----- 0.326 RESID 55 (S): ----- 0.101 ----- 0.453 -0.715 ----- RESID 56 (I): 2.731 0.624 ----- 0.178 0.990 0.771 RESID 57 (R): 0.165 -0.062 ----- 1.470 0.702 0.587 RESID 58 (D): -0.386 -0.107 ----- 0.725 0.914 0.245 RESID 59 (G): -1.980 ----- ----- 0.560 ----- 0.283 RESID 60 (I): 1.390 0.648 ----- 1.379 0.348 0.805 RESID 61 (E): -0.157 0.129 ----- 0.902 0.220 0.614 RESID 62 (K): 0.494 0.015 ----- 1.168 0.135 0.616 RESID 63 (G): 0.792 ----- ----- 1.364 ----- -0.109 RESID 64 (T): -2.290 -0.033 ----- -1.708 -0.854 0.555 RESID 65 (Y): -1.213 0.211 ----- -0.799 3.916 -0.486 RESID 66 (A): -3.885 -0.434 ----- -0.236 -0.064 0.510 RESID 67 (T): -4.548 0.454 ----- 0.348 3.412 0.065 RESID 68 (D): 0.990 0.055 ----- 0.179 0.961 0.044 RESID 69 (V): 2.422 -0.336 ----- -0.294 0.471 -0.037 RESID 70 (D): 0.687 0.049 ----- 0.827 1.007 -0.453 RESID 71 (V): -0.040 -0.665 ----- 0.357 -0.072 -1.036 RESID 72 (Q): -1.500 -0.066 ----- 1.449 1.500 -0.340 RESID 73 (N): -0.613 0.205 ----- -0.738 -0.218 0.908 RESID 74 (D): 3.275 0.395 ----- 0.327 -1.418 -0.390 RESID 75 (V): 2.540 -0.310 ----- 0.513 -0.155 -0.152 RESID 76 (A): -0.871 -0.500 ----- ----- -0.259 0.181 RESID 77 (R): 1.265 ----- ----- 0.258 0.604 -0.144 RESID 78 (M): 1.542 -0.531 ----- -0.228 1.267 0.159 RESID 79 (I): 4.022 -0.505 ----- 0.831 1.238 -0.719 RESID 80 (T): -0.185 0.225 ----- -0.249 0.279 0.359 RESID 81 (N): -0.452 -0.287 ----- -1.103 -0.641 0.757 RESID 82 (A): -2.690 -0.385 ----- 0.038 0.551 -1.138 RESID 83 (L): 0.158 -0.017 ----- -1.315 -0.764 -0.353 RESID 84 (E): -1.561 0.102 ----- -1.238 0.253 -0.082 RESID 85 (Y): -3.067 -0.287 ----- 0.633 1.425 -0.138 RESID 86 (N): -4.392 0.084 ----- 0.419 2.155 -0.767 RESID 87 (A): -0.464 -0.360 ----- -1.404 1.059 0.915 RESID 88 (K): 1.645 -2.091 ----- 1.533 -1.985 0.516 RESID 89 (G): 2.732 ----- ----- 0.109 ----- -1.101 RESID 90 (S): -0.591 0.377 ----- -2.868 4.003 -0.222 RESID 91 (T): -1.176 -0.328 ----- -0.442 -0.960 0.651 RESID 92 (W): -1.350 0.027 ----- -1.839 -0.455 0.078 RESID 93 (Y): 1.021 -0.317 ----- 0.341 2.344 -0.700 RESID 94 (Q): -1.612 0.412 ----- 0.083 0.225 0.654 RESID 95 (E): 0.876 0.466 ----- 0.542 -0.395 0.169 RESID 96 (A): 1.123 -0.049 ----- 0.739 -0.794 0.209 RESID 97 (M): 0.500 0.186 ----- 0.544 -1.132 0.499 RESID 98 (S): 1.082 0.241 ----- 0.639 ----- 0.095 RESID 99 (F): 3.345 -0.232 ----- 1.361 -0.493 0.653 RESID 100 (R): 2.228 -0.180 ----- 1.133 -0.011 0.401 RESID 101 (K): -2.411 0.023 ----- -0.716 1.217 -0.053 RESID 102 (T): -5.040 0.191 ----- -0.140 1.749 -0.042 RESID 103 (Y): -2.361 -0.113 ----- 1.243 -1.613 0.466 RESID 104 (L): 5.777 -0.035 ----- -0.433 -0.687 0.178 RESID 105 (D): 3.223 -0.054 ----- -0.078 -0.610 -0.416 RESID 106 (L): 1.786 -0.452 ----- 2.185 0.020 0.049 RESID 107 (A): 5.655 -1.448 ----- 3.705 -2.000 0.828 RESID 108 (R): 2.389 -0.314 ----- 2.010 -0.342 -0.150 RESID 109 (Q): -1.498 -0.160 ----- -0.034 0.643 0.071 RESID 110 (S): -1.371 -0.019 ----- 0.229 0.553 -0.575 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 102 Average Difference: -0.197 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 102 Average Difference: 0.059 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 107 Average Difference: -0.228 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 101 Average Difference: -0.290 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 102 Average Difference: -0.080 +/- 0.625 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.542 -0.063 RESID 2 (S): CA 58.201 58.201 58.741 -0.540 RESID 2 (S): CB 63.944 63.944 64.038 -0.094 RESID 3 (K): N 122.735 122.735 122.154 0.581 RESID 3 (K): HA 4.302 4.302 4.521 -0.219 RESID 3 (K): CA 56.824 56.824 56.448 0.376 RESID 3 (K): CB 33.020 33.020 31.122 1.898 RESID 3 (K): H 8.372 8.372 8.553 -0.181 RESID 4 (N): N 120.046 120.046 119.419 0.627 RESID 4 (N): HA 4.649 4.649 4.656 -0.007 RESID 4 (N): CA 53.347 53.347 54.606 -1.259 RESID 4 (N): CB 38.932 38.932 39.207 -0.275 RESID 4 (N): H 8.602 8.602 7.933 0.669 RESID 5 (E): N 121.760 121.760 119.394 2.366 RESID 5 (E): HA 4.242 4.242 4.155 0.087 RESID 5 (E): CA 56.936 56.936 57.396 -0.460 RESID 5 (E): CB 30.339 30.339 29.647 0.692 RESID 5 (E): H 8.438 8.438 8.492 -0.054 RESID 6 (R): N 120.975 120.975 117.375 3.600 RESID 6 (R): HA 4.288 4.288 4.016 0.272 RESID 6 (R): CA 56.283 56.283 57.291 -1.008 RESID 6 (R): CB 30.593 30.593 30.471 0.121 RESID 6 (R): H 8.356 8.356 7.812 0.544 RESID 7 (D): N 121.521 121.521 119.499 2.022 RESID 7 (D): HA 4.654 4.654 4.471 0.183 RESID 7 (D): CA 54.654 54.654 54.574 0.080 RESID 7 (D): CB 41.219 41.219 40.742 0.477 RESID 7 (D): H 8.388 8.388 8.636 -0.248 RESID 8 (T): N 113.888 113.888 108.678 5.210 RESID 8 (T): HA 4.436 4.436 4.326 0.110 RESID 8 (T): CA 61.387 61.387 61.962 -0.575 RESID 8 (T): CB 69.623 69.623 69.885 -0.262 RESID 8 (T): H 8.148 8.148 7.498 0.650 RESID 9 (S): N 117.862 117.862 115.478 2.384 RESID 9 (S): HA 4.482 4.482 4.605 -0.123 RESID 9 (S): CA 59.079 59.079 58.974 0.105 RESID 9 (S): CB 64.154 64.154 64.341 -0.187 RESID 9 (S): H 8.400 8.400 8.003 0.397 RESID 10 (F): N 124.125 124.125 116.757 7.368 RESID 10 (F): CA 55.526 55.526 55.134 0.392 RESID 10 (F): CB 41.210 41.210 40.805 0.405 RESID 10 (F): H 8.319 8.319 6.881 1.438 RESID 11 (N): HA 4.617 4.617 4.825 -0.208 RESID 11 (N): CA 50.779 50.779 51.683 -0.904 RESID 11 (N): CB 37.108 37.108 37.912 -0.804 RESID 12 (K): N 125.928 125.928 123.474 2.454 RESID 12 (K): HA 2.998 2.998 3.848 -0.850 RESID 12 (K): CA 60.936 60.936 59.841 1.095 RESID 12 (K): CB 32.665 32.665 32.271 0.394 RESID 12 (K): H 7.891 7.891 8.143 -0.252 RESID 13 (N): N 115.119 115.119 117.488 -2.369 RESID 13 (N): HA 4.298 4.298 4.496 -0.198 RESID 13 (N): CA 56.575 56.575 55.789 0.786 RESID 13 (N): CB 37.894 37.894 38.047 -0.153 RESID 13 (N): H 8.658 8.658 8.436 0.222 RESID 14 (G): N 108.366 108.366 107.227 1.139 RESID 14 (G): CA 47.721 47.721 47.180 0.541 RESID 14 (G): H 7.767 7.767 8.291 -0.524 RESID 15 (C): N 120.383 120.383 120.778 -0.395 RESID 15 (C): HA 4.231 4.231 4.158 0.073 RESID 15 (C): CA 65.697 65.697 62.595 3.102 RESID 15 (C): CB 26.602 26.602 27.796 -1.194 RESID 15 (C): H 8.323 8.323 7.297 1.026 RESID 16 (L): N 120.420 120.420 121.798 -1.378 RESID 16 (L): HA 4.074 4.074 4.058 0.016 RESID 16 (L): CA 58.346 58.346 58.404 -0.058 RESID 16 (L): CB 41.010 41.010 42.084 -1.074 RESID 16 (L): H 8.126 8.126 8.199 -0.073 RESID 17 (V): N 123.733 123.733 118.971 4.762 RESID 17 (V): HA 3.647 3.647 3.695 -0.048 RESID 17 (V): CA 66.885 66.885 66.162 0.723 RESID 17 (V): CB 31.753 31.753 31.715 0.038 RESID 17 (V): H 8.360 8.360 8.043 0.317 RESID 18 (F): N 121.885 121.885 121.009 0.876 RESID 18 (F): HA 4.474 4.474 4.463 0.011 RESID 18 (F): CA 59.090 59.090 61.531 -2.441 RESID 18 (F): CB 39.585 39.585 38.755 0.830 RESID 18 (F): H 8.552 8.552 7.984 0.568 RESID 19 (V): N 116.866 116.866 119.461 -2.595 RESID 19 (V): HA 3.264 3.264 2.811 0.453 RESID 19 (V): CA 67.236 67.236 64.885 2.351 RESID 19 (V): CB 31.439 31.439 30.329 1.110 RESID 19 (V): H 8.150 8.150 8.109 0.041 RESID 20 (S): N 116.718 116.718 115.893 0.825 RESID 20 (S): HA 4.155 4.155 4.169 -0.014 RESID 20 (S): CA 62.654 62.654 62.333 0.321 RESID 20 (S): H 8.154 8.154 8.056 0.098 RESID 21 (R): N 122.066 122.066 120.536 1.530 RESID 21 (R): HA 4.197 4.197 4.016 0.181 RESID 21 (R): CA 58.669 58.669 57.503 1.166 RESID 21 (R): CB 29.901 29.901 29.169 0.732 RESID 21 (R): H 8.517 8.517 7.957 0.560 RESID 22 (L): N 120.129 120.129 121.455 -1.326 RESID 22 (L): HA 3.757 3.757 4.121 -0.364 RESID 22 (L): CA 57.837 57.837 58.219 -0.382 RESID 22 (L): CB 42.262 42.262 41.410 0.852 RESID 22 (L): H 7.962 7.962 8.183 -0.221 RESID 23 (W): N 119.889 119.889 116.611 3.278 RESID 23 (W): HA 3.622 3.622 4.429 -0.807 RESID 23 (W): CA 61.889 61.889 59.383 2.506 RESID 23 (W): CB 28.090 28.090 28.458 -0.368 RESID 23 (W): H 8.846 8.846 7.952 0.894 RESID 24 (D): N 118.120 118.120 117.374 0.746 RESID 24 (D): HA 4.551 4.551 4.552 -0.001 RESID 24 (D): CA 56.694 56.694 56.744 -0.050 RESID 24 (D): CB 40.935 40.935 41.478 -0.543 RESID 24 (D): H 7.946 7.946 7.478 0.468 RESID 25 (L): N 120.219 120.219 115.450 4.769 RESID 25 (L): HA 4.169 4.169 3.894 0.275 RESID 25 (L): CA 56.130 56.130 56.680 -0.550 RESID 25 (L): CB 42.779 42.779 42.143 0.636 RESID 25 (L): H 7.779 7.779 7.968 -0.189 RESID 26 (D): N 118.912 118.912 119.343 -0.431 RESID 26 (D): HA 4.832 4.832 4.762 0.070 RESID 26 (D): CA 51.875 51.875 53.657 -1.782 RESID 26 (D): CB 39.658 39.658 40.201 -0.543 RESID 26 (D): H 7.576 7.576 7.982 -0.406 RESID 27 (K): N 126.220 126.220 125.387 0.833 RESID 27 (K): CA 58.093 58.093 58.077 0.016 RESID 27 (K): CB 32.293 32.293 32.415 -0.122 RESID 27 (K): H 7.874 7.874 8.237 -0.363 RESID 28 (L): HA 4.109 4.109 4.181 -0.072 RESID 28 (L): CA 55.009 55.009 56.616 -1.607 RESID 28 (L): CB 41.765 41.765 42.484 -0.719 RESID 29 (G): N 110.548 110.548 105.962 4.586 RESID 29 (G): CA 45.767 45.767 45.352 0.415 RESID 29 (G): H 7.291 7.291 8.011 -0.720 RESID 30 (M): N 121.581 121.581 122.136 -0.555 RESID 30 (M): HA 3.665 3.665 4.838 -1.173 RESID 30 (M): CA 57.567 57.567 55.004 2.563 RESID 30 (M): CB 31.869 31.869 33.122 -1.253 RESID 30 (M): H 8.457 8.457 8.058 0.399 RESID 31 (F): N 123.012 123.012 124.962 -1.950 RESID 31 (F): HA 4.970 4.970 4.745 0.225 RESID 31 (F): CA 56.453 56.453 57.806 -1.353 RESID 31 (F): CB 39.376 39.376 40.493 -1.117 RESID 31 (F): H 10.538 10.538 8.950 1.588 RESID 32 (H): N 117.612 117.612 125.967 -8.355 RESID 32 (H): HA 3.708 3.708 4.332 -0.624 RESID 32 (H): CA 57.674 57.674 55.508 2.166 RESID 32 (H): CB 31.586 31.586 30.762 0.825 RESID 32 (H): H 6.500 6.500 8.087 -1.587 RESID 33 (H): N 114.240 114.240 117.374 -3.134 RESID 33 (H): CB 42.106 42.106 29.738 12.368 RESID 33 (H): H 8.256 8.256 6.944 1.312 RESID 34 (P): HA 4.334 4.334 4.438 -0.104 RESID 34 (P): CA 62.692 62.692 62.635 0.057 RESID 34 (P): CB 31.967 31.967 32.417 -0.450 RESID 35 (V): N 124.101 124.101 121.657 2.444 RESID 35 (V): HA 3.621 3.621 3.939 -0.318 RESID 35 (V): CA 62.897 62.897 61.637 1.260 RESID 35 (V): CB 32.334 32.334 32.131 0.203 RESID 35 (V): H 8.429 8.429 8.087 0.342 RESID 36 (S): N 122.295 122.295 122.625 -0.330 RESID 36 (S): HA 4.477 4.477 4.346 0.131 RESID 36 (S): CA 56.878 56.878 58.158 -1.280 RESID 36 (S): CB 63.981 63.981 64.447 -0.466 RESID 36 (S): H 8.665 8.665 8.514 0.151 RESID 37 (A): N 130.225 130.225 129.046 1.179 RESID 37 (A): HA 4.103 4.103 4.173 -0.070 RESID 37 (A): CA 53.958 53.958 54.108 -0.150 RESID 37 (A): CB 18.481 18.481 18.460 0.021 RESID 37 (A): H 8.926 8.926 8.665 0.261 RESID 38 (E): N 115.484 115.484 117.300 -1.816 RESID 38 (E): HA 3.979 3.979 4.073 -0.094 RESID 38 (E): CA 58.258 58.258 58.571 -0.313 RESID 38 (E): CB 29.716 29.716 29.058 0.658 RESID 38 (E): H 7.994 7.994 8.348 -0.354 RESID 39 (E): N 118.196 118.196 118.965 -0.769 RESID 39 (E): CA 57.582 57.582 57.416 0.166 RESID 39 (E): CB 30.764 30.764 31.114 -0.350 RESID 39 (E): H 7.381 7.381 7.621 -0.240 RESID 40 (L): N 118.767 118.767 121.412 -2.645 RESID 40 (L): CA 52.073 52.073 51.468 0.605 RESID 40 (L): CB 39.898 39.898 40.868 -0.971 RESID 40 (L): H 7.585 7.585 7.763 -0.178 RESID 41 (P): HA 4.597 4.597 4.509 0.088 RESID 41 (P): CA 65.028 65.028 64.829 0.199 RESID 41 (P): CB 32.122 32.122 31.749 0.373 RESID 42 (D): N 114.709 114.709 116.215 -1.506 RESID 42 (D): HA 4.624 4.624 4.641 -0.017 RESID 42 (D): CA 53.883 53.883 52.609 1.274 RESID 42 (D): CB 40.776 40.776 39.821 0.955 RESID 42 (D): H 8.361 8.361 8.549 -0.188 RESID 43 (Y): N 124.466 124.466 119.780 4.686 RESID 43 (Y): HA 3.720 3.720 4.135 -0.415 RESID 43 (Y): CA 62.349 62.349 60.326 2.023 RESID 43 (Y): CB 39.263 39.263 36.931 2.332 RESID 43 (Y): H 7.871 7.871 7.657 0.214 RESID 44 (H): N 114.631 114.631 118.223 -3.592 RESID 44 (H): HA 4.427 4.427 3.666 0.761 RESID 44 (H): CA 58.183 58.183 59.202 -1.019 RESID 44 (H): CB 29.253 29.253 28.984 0.269 RESID 44 (H): H 8.703 8.703 8.174 0.529 RESID 45 (T): N 113.031 113.031 112.214 0.817 RESID 45 (T): HA 4.107 4.107 4.114 -0.007 RESID 45 (T): CA 63.732 63.732 63.975 -0.243 RESID 45 (T): CB 69.078 69.078 68.833 0.245 RESID 45 (T): H 7.446 7.446 7.509 -0.063 RESID 46 (V): N 120.501 120.501 120.396 0.105 RESID 46 (V): HA 3.906 3.906 3.967 -0.061 RESID 46 (V): CA 64.057 64.057 65.299 -1.242 RESID 46 (V): CB 33.782 33.782 32.717 1.065 RESID 46 (V): H 7.244 7.244 7.489 -0.245 RESID 47 (I): N 121.637 121.637 109.537 12.100 RESID 47 (I): HA 3.982 3.982 4.428 -0.446 RESID 47 (I): CA 57.437 57.437 61.817 -4.380 RESID 47 (I): CB 35.105 35.105 39.349 -4.244 RESID 47 (I): H 8.033 8.033 8.372 -0.339 RESID 48 (K): N 124.243 124.243 116.338 7.905 RESID 48 (K): HA 4.156 4.156 3.819 0.337 RESID 48 (K): CA 57.000 57.000 58.809 -1.809 RESID 48 (K): CB 32.759 32.759 30.043 2.716 RESID 48 (K): H 7.967 7.967 7.979 -0.012 RESID 49 (R): N 118.590 118.590 121.985 -3.395 RESID 49 (R): HA 4.754 4.754 4.747 0.007 RESID 49 (R): CA 53.323 53.323 54.072 -0.749 RESID 49 (R): CB 30.631 30.631 30.603 0.028 RESID 49 (R): H 8.246 8.246 8.119 0.127 RESID 50 (P): HA 4.126 4.126 4.466 -0.340 RESID 50 (P): CA 63.013 63.013 62.420 0.592 RESID 50 (P): CB 32.758 32.758 32.460 0.298 RESID 51 (V): N 120.644 120.644 119.409 1.235 RESID 51 (V): HA 4.327 4.327 4.344 -0.017 RESID 51 (V): CA 62.587 62.587 61.732 0.855 RESID 51 (V): CB 34.832 34.832 34.870 -0.038 RESID 51 (V): H 8.260 8.260 8.258 0.002 RESID 52 (D): N 121.640 121.640 125.712 -4.072 RESID 52 (D): HA 4.831 4.831 4.893 -0.062 RESID 52 (D): CA 53.352 53.352 53.141 0.211 RESID 52 (D): CB 44.185 44.185 44.104 0.081 RESID 52 (D): H 7.311 7.311 8.046 -0.735 RESID 53 (L): N 117.277 117.277 120.560 -3.283 RESID 53 (L): HA 6.614 6.614 4.092 2.522 RESID 53 (L): CA 58.591 58.591 57.277 1.314 RESID 53 (L): CB 43.312 43.312 41.190 2.122 RESID 53 (L): H 9.198 9.198 8.254 0.944 RESID 54 (S): N 118.173 118.173 114.310 3.863 RESID 54 (S): CA 63.185 63.185 61.130 2.055 RESID 54 (S): H 8.602 8.602 8.159 0.443 RESID 55 (S): HA 4.308 4.308 4.256 0.052 RESID 55 (S): CA 61.996 61.996 61.173 0.823 RESID 55 (S): CB 62.179 62.179 62.665 -0.486 RESID 56 (I): N 125.099 125.099 122.159 2.940 RESID 56 (I): HA 4.300 4.300 3.740 0.560 RESID 56 (I): CA 65.420 65.420 65.105 0.315 RESID 56 (I): CB 38.715 38.715 37.890 0.825 RESID 56 (I): H 8.219 8.219 7.345 0.874 RESID 57 (R): N 120.283 120.283 120.125 0.158 RESID 57 (R): HA 3.810 3.810 3.970 -0.160 RESID 57 (R): CA 60.960 60.960 58.956 2.004 RESID 57 (R): CB 30.303 30.303 29.447 0.856 RESID 57 (R): H 8.444 8.444 8.081 0.363 RESID 58 (D): N 117.502 117.502 117.414 0.088 RESID 58 (D): HA 4.365 4.365 4.542 -0.177 RESID 58 (D): CA 57.577 57.577 57.043 0.534 RESID 58 (D): CB 41.510 41.510 40.575 0.935 RESID 58 (D): H 8.278 8.278 8.211 0.067 RESID 59 (G): N 106.787 106.787 108.943 -2.156 RESID 59 (G): CA 47.719 47.719 47.331 0.388 RESID 59 (G): H 8.211 8.211 7.923 0.288 RESID 60 (I): N 122.919 122.919 121.868 1.051 RESID 60 (I): HA 4.107 4.107 3.991 0.116 RESID 60 (I): CA 66.269 66.269 65.100 1.169 RESID 60 (I): CB 38.276 38.276 37.937 0.339 RESID 60 (I): H 8.754 8.754 8.160 0.594 RESID 61 (E): N 118.586 118.586 119.223 -0.637 RESID 61 (E): HA 4.053 4.053 4.049 0.004 RESID 61 (E): CA 59.736 59.736 59.038 0.697 RESID 61 (E): CB 29.789 29.789 29.853 -0.064 RESID 61 (E): H 8.312 8.312 7.733 0.579 RESID 62 (K): N 116.410 116.410 116.516 -0.106 RESID 62 (K): HA 4.265 4.265 4.219 0.046 RESID 62 (K): CA 56.972 56.972 56.771 0.201 RESID 62 (K): CB 33.448 33.448 33.114 0.334 RESID 62 (K): H 8.386 8.386 7.934 0.452 RESID 63 (G): N 108.369 108.369 107.803 0.566 RESID 63 (G): CA 46.529 46.529 44.533 1.996 RESID 63 (G): H 7.794 7.794 7.623 0.171 RESID 64 (T): N 112.951 112.951 115.570 -2.619 RESID 64 (T): HA 3.852 3.852 3.883 -0.031 RESID 64 (T): CA 63.448 63.448 64.949 -1.501 RESID 64 (T): CB 68.247 68.247 69.409 -1.162 RESID 64 (T): H 8.541 8.541 8.018 0.523 RESID 65 (Y): N 118.411 118.411 116.902 1.509 RESID 65 (Y): HA 4.500 4.500 4.432 0.068 RESID 65 (Y): CA 57.596 57.596 56.585 1.011 RESID 65 (Y): CB 40.730 40.730 38.433 2.297 RESID 65 (Y): H 7.191 7.191 7.459 -0.268 RESID 66 (A): N 123.133 123.133 126.136 -3.003 RESID 66 (A): HA 3.917 3.917 4.374 -0.457 RESID 66 (A): CA 52.734 52.734 52.427 0.307 RESID 66 (A): CB 20.379 20.379 19.793 0.586 RESID 66 (A): H 9.032 9.032 8.395 0.637 RESID 67 (T): N 103.589 103.589 107.213 -3.624 RESID 67 (T): HA 4.839 4.839 4.823 0.016 RESID 67 (T): CA 60.855 60.855 60.677 0.178 RESID 67 (T): CB 73.682 73.682 70.744 2.938 RESID 67 (T): H 7.363 7.363 7.460 -0.097 RESID 68 (D): N 122.642 122.642 121.494 1.148 RESID 68 (D): HA 4.411 4.411 4.303 0.108 RESID 68 (D): CA 57.405 57.405 56.939 0.466 RESID 68 (D): CB 41.087 41.087 40.157 0.930 RESID 68 (D): H 8.856 8.856 8.777 0.079 RESID 69 (V): N 120.437 120.437 119.812 0.625 RESID 69 (V): HA 3.475 3.475 3.717 -0.242 RESID 69 (V): CA 66.100 66.100 66.027 0.073 RESID 69 (V): CB 31.814 31.814 31.398 0.416 RESID 69 (V): H 7.926 7.926 7.837 0.089 RESID 70 (D): N 120.353 120.353 119.754 0.599 RESID 70 (D): HA 4.503 4.503 4.429 0.074 RESID 70 (D): CA 58.077 58.077 57.859 0.218 RESID 70 (D): CB 41.656 41.656 40.794 0.862 RESID 70 (D): H 7.752 7.752 8.263 -0.511 RESID 71 (V): N 120.008 120.008 120.557 -0.549 RESID 71 (V): HA 3.011 3.011 3.561 -0.550 RESID 71 (V): CA 66.773 66.773 66.607 0.166 RESID 71 (V): CB 31.227 31.227 31.924 -0.697 RESID 71 (V): H 6.981 6.981 8.116 -1.135 RESID 72 (Q): N 118.564 118.564 119.041 -0.477 RESID 72 (Q): HA 3.824 3.824 4.015 -0.191 RESID 72 (Q): CA 60.831 60.831 58.809 2.022 RESID 72 (Q): CB 29.890 29.890 28.165 1.725 RESID 72 (Q): H 7.853 7.853 8.260 -0.407 RESID 73 (N): N 117.665 117.665 118.065 -0.400 RESID 73 (N): HA 4.595 4.595 4.366 0.229 RESID 73 (N): CA 55.341 55.341 56.291 -0.950 RESID 73 (N): CB 37.472 37.472 38.420 -0.948 RESID 73 (N): H 9.084 9.084 8.148 0.936 RESID 74 (D): N 124.148 124.148 120.252 3.896 RESID 74 (D): HA 4.845 4.845 4.328 0.517 RESID 74 (D): CA 57.394 57.394 57.281 0.113 RESID 74 (D): CB 39.400 39.400 40.756 -1.356 RESID 74 (D): H 7.745 7.745 8.034 -0.289 RESID 75 (V): N 121.980 121.980 119.732 2.248 RESID 75 (V): HA 3.258 3.258 3.181 0.077 RESID 75 (V): CA 67.125 67.125 67.045 0.080 RESID 75 (V): CB 31.047 31.047 31.598 -0.551 RESID 75 (V): H 7.963 7.963 7.871 0.092 RESID 76 (A): N 121.703 121.703 122.720 -1.017 RESID 76 (A): HA 3.449 3.449 3.821 -0.372 RESID 76 (A): CB 18.165 18.165 18.267 -0.102 RESID 76 (A): H 8.502 8.502 8.117 0.385 RESID 77 (R): N 119.928 119.928 118.016 1.912 RESID 77 (R): CA 58.957 58.957 59.442 -0.485 RESID 77 (R): CB 30.553 30.553 30.156 0.397 RESID 77 (R): H 7.919 7.919 8.037 -0.118 RESID 78 (M): N 120.866 120.866 120.735 0.131 RESID 78 (M): HA 3.692 3.692 4.437 -0.745 RESID 78 (M): CA 59.481 59.481 59.151 0.330 RESID 78 (M): CB 33.917 33.917 32.790 1.127 RESID 78 (M): H 8.166 8.166 7.922 0.244 RESID 79 (I): N 120.889 120.889 119.372 1.517 RESID 79 (I): HA 3.455 3.455 3.458 -0.003 RESID 79 (I): CA 66.144 66.144 65.752 0.392 RESID 79 (I): CB 38.638 38.638 37.302 1.336 RESID 79 (I): H 7.837 7.837 8.248 -0.411 RESID 80 (T): N 117.486 117.486 116.155 1.331 RESID 80 (T): HA 4.222 4.222 3.939 0.283 RESID 80 (T): CA 67.350 67.350 67.649 -0.299 RESID 80 (T): CB 68.820 68.820 68.449 0.371 RESID 80 (T): H 8.586 8.586 8.219 0.367 RESID 81 (N): N 119.977 119.977 120.262 -0.285 RESID 81 (N): HA 4.285 4.285 4.470 -0.185 RESID 81 (N): CA 55.398 55.398 56.549 -1.151 RESID 81 (N): CB 37.743 37.743 38.379 -0.636 RESID 81 (N): H 8.997 8.997 8.304 0.693 RESID 82 (A): N 120.346 120.346 122.911 -2.565 RESID 82 (A): HA 3.892 3.892 4.327 -0.435 RESID 82 (A): CA 55.178 55.178 54.770 0.408 RESID 82 (A): CB 18.984 18.984 18.601 0.383 RESID 82 (A): H 7.204 7.204 8.087 -0.883 RESID 83 (L): N 119.805 119.805 119.638 0.167 RESID 83 (L): HA 4.173 4.173 4.454 -0.281 RESID 83 (L): CA 56.799 56.799 57.358 -0.559 RESID 83 (L): CB 41.423 41.423 42.193 -0.770 RESID 83 (L): H 7.918 7.918 8.162 -0.244 RESID 84 (E): N 117.889 117.889 118.756 -0.867 RESID 84 (E): HA 4.210 4.210 4.170 0.040 RESID 84 (E): CA 57.965 57.965 58.929 -0.964 RESID 84 (E): CB 30.087 30.087 29.405 0.681 RESID 84 (E): H 8.031 8.031 8.090 -0.059 RESID 85 (Y): N 116.330 116.330 117.404 -1.074 RESID 85 (Y): HA 4.181 4.181 4.522 -0.341 RESID 85 (Y): CA 61.138 61.138 58.986 2.152 RESID 85 (Y): CB 40.665 40.665 39.120 1.545 RESID 85 (Y): H 8.179 8.179 7.558 0.621 RESID 86 (N): N 113.714 113.714 117.654 -3.940 RESID 86 (N): HA 4.457 4.457 3.971 0.486 RESID 86 (N): CA 53.712 53.712 54.566 -0.853 RESID 86 (N): CB 41.230 41.230 38.384 2.846 RESID 86 (N): H 7.411 7.411 7.604 -0.193 RESID 87 (A): N 122.163 122.163 122.201 -0.038 RESID 87 (A): HA 4.080 4.080 4.363 -0.283 RESID 87 (A): CA 51.768 51.768 52.951 -1.183 RESID 87 (A): CB 19.004 19.004 17.880 1.124 RESID 87 (A): H 8.665 8.665 7.425 1.240 RESID 88 (K): N 124.465 124.465 122.449 2.016 RESID 88 (K): HA 2.170 2.170 4.307 -2.137 RESID 88 (K): CA 58.137 58.137 56.330 1.807 RESID 88 (K): CB 31.508 31.508 32.414 -0.907 RESID 88 (K): H 8.604 8.604 7.944 0.660 RESID 89 (G): N 111.214 111.214 109.144 2.070 RESID 89 (G): CA 45.256 45.256 45.754 -0.498 RESID 89 (G): H 6.965 6.965 7.981 -1.016 RESID 90 (S): N 116.153 116.153 115.617 0.536 RESID 90 (S): HA 4.524 4.524 4.461 0.063 RESID 90 (S): CA 58.340 58.340 58.774 -0.434 RESID 90 (S): CB 66.082 66.082 62.617 3.465 RESID 90 (S): H 8.005 8.005 8.355 -0.350 RESID 91 (T): N 117.085 117.085 118.485 -1.400 RESID 91 (T): HA 3.892 3.892 4.238 -0.346 RESID 91 (T): CA 65.645 65.645 65.463 0.182 RESID 91 (T): CB 67.919 67.919 68.689 -0.770 RESID 91 (T): H 8.945 8.945 8.498 0.447 RESID 92 (W): N 121.387 121.387 122.322 -0.935 RESID 92 (W): HA 4.266 4.266 4.333 -0.067 RESID 92 (W): CA 60.153 60.153 60.587 -0.435 RESID 92 (W): CB 28.800 28.800 29.292 -0.492 RESID 92 (W): H 7.834 7.834 8.318 -0.484 RESID 93 (Y): N 120.162 120.162 120.316 -0.154 RESID 93 (Y): HA 3.729 3.729 4.106 -0.377 RESID 93 (Y): CA 62.268 62.268 61.894 0.374 RESID 93 (Y): CB 40.168 40.168 38.366 1.802 RESID 93 (Y): H 7.640 7.640 7.636 0.004 RESID 94 (Q): N 116.090 116.090 117.970 -1.880 RESID 94 (Q): HA 4.031 4.031 3.845 0.186 RESID 94 (Q): CA 59.147 59.147 59.270 -0.123 RESID 94 (Q): CB 28.710 28.710 28.672 0.038 RESID 94 (Q): H 8.427 8.427 7.842 0.585 RESID 95 (E): N 120.712 120.712 120.292 0.420 RESID 95 (E): HA 4.253 4.253 3.914 0.339 RESID 95 (E): CA 59.384 59.384 58.989 0.395 RESID 95 (E): CB 28.593 28.593 28.808 -0.215 RESID 95 (E): H 8.154 8.154 8.117 0.037 RESID 96 (A): N 122.972 122.972 121.756 1.216 RESID 96 (A): HA 4.071 4.071 4.060 0.011 RESID 96 (A): CA 56.126 56.126 55.366 0.760 RESID 96 (A): CB 17.660 17.660 18.522 -0.862 RESID 96 (A): H 8.293 8.293 8.057 0.235 RESID 97 (M): N 118.331 118.331 118.278 0.053 RESID 97 (M): HA 4.285 4.285 4.135 0.150 RESID 97 (M): CA 57.400 57.400 57.845 -0.445 RESID 97 (M): CB 30.752 30.752 31.781 -1.029 RESID 97 (M): H 8.601 8.601 8.034 0.567 RESID 98 (S): N 116.634 116.634 115.088 1.546 RESID 98 (S): HA 4.311 4.311 4.182 0.129 RESID 98 (S): CA 62.132 62.132 61.381 0.751 RESID 98 (S): H 7.942 7.942 8.306 -0.364 RESID 99 (F): N 123.747 123.747 120.225 3.522 RESID 99 (F): HA 4.128 4.128 4.349 -0.221 RESID 99 (F): CA 61.828 61.828 60.386 1.442 RESID 99 (F): CB 38.295 38.295 39.034 -0.739 RESID 99 (F): H 8.679 8.679 8.249 0.430 RESID 100 (R): N 121.985 121.985 119.901 2.084 RESID 100 (R): HA 4.119 4.119 4.160 -0.041 RESID 100 (R): CA 59.997 59.997 59.352 0.645 RESID 100 (R): CB 29.728 29.728 29.795 -0.067 RESID 100 (R): H 8.862 8.862 8.439 0.423 RESID 101 (K): N 115.069 115.069 115.949 -0.880 RESID 101 (K): HA 4.250 4.250 4.197 0.053 RESID 101 (K): CA 58.261 58.261 58.987 -0.726 RESID 101 (K): CB 33.434 33.434 32.438 0.996 RESID 101 (K): H 7.666 7.666 7.472 0.194 RESID 102 (T): N 108.543 108.543 112.397 -3.854 RESID 102 (T): HA 4.633 4.633 4.484 0.149 RESID 102 (T): CA 62.886 62.886 61.862 1.024 RESID 102 (T): CB 71.786 71.786 69.696 2.090 RESID 102 (T): H 7.559 7.559 7.915 -0.356 RESID 103 (Y): N 122.299 122.299 124.308 -2.009 RESID 103 (Y): HA 4.169 4.169 4.152 0.017 RESID 103 (Y): CA 62.414 62.414 61.440 0.974 RESID 103 (Y): CB 36.681 36.681 38.448 -1.767 RESID 103 (Y): H 8.795 8.795 8.206 0.589 RESID 104 (L): N 121.843 121.843 115.675 6.168 RESID 104 (L): HA 3.644 3.644 4.214 -0.570 RESID 104 (L): CA 57.552 57.552 58.112 -0.560 RESID 104 (L): CB 40.322 40.322 41.307 -0.986 RESID 104 (L): H 7.528 7.528 7.367 0.161 RESID 105 (D): N 121.854 121.854 119.592 2.262 RESID 105 (D): HA 4.330 4.330 4.365 -0.035 RESID 105 (D): CA 57.395 57.395 57.786 -0.391 RESID 105 (D): CB 40.579 40.579 40.858 -0.279 RESID 105 (D): H 7.788 7.788 7.981 -0.193 RESID 106 (L): N 119.721 119.721 119.754 -0.033 RESID 106 (L): HA 3.982 3.982 4.219 -0.237 RESID 106 (L): CA 57.700 57.700 56.806 0.894 RESID 106 (L): CB 41.721 41.721 42.467 -0.746 RESID 106 (L): H 7.900 7.900 7.740 0.160 RESID 107 (A): N 125.543 125.543 119.820 5.723 RESID 107 (A): HA 3.016 3.016 4.610 -1.594 RESID 107 (A): CA 55.647 55.647 51.685 3.962 RESID 107 (A): CB 17.073 17.073 18.293 -1.220 RESID 107 (A): H 8.317 8.317 7.567 0.750 RESID 108 (R): N 120.270 120.270 118.924 1.346 RESID 108 (R): HA 3.954 3.954 4.260 -0.306 RESID 108 (R): CA 59.464 59.464 57.429 2.035 RESID 108 (R): CB 29.618 29.618 30.537 -0.919 RESID 108 (R): H 7.682 7.682 7.810 -0.128 RESID 109 (Q): N 119.528 119.528 120.516 -0.988 RESID 109 (Q): HA 3.979 3.979 4.193 -0.214 RESID 109 (Q): CA 58.464 58.464 58.686 -0.222 RESID 109 (Q): CB 28.978 28.978 29.054 -0.076 RESID 109 (Q): H 8.455 8.455 7.984 0.471 RESID 110 (S): N 113.069 113.069 114.488 -1.419 RESID 110 (S): HA 4.335 4.335 4.368 -0.033 RESID 110 (S): CA 59.317 59.317 58.279 1.038 RESID 110 (S): CB 64.083 64.083 63.459 0.624 RESID 110 (S): H 7.394 7.394 8.361 -0.967 N HA C CA CB H RESID 3 (K): 0.581 -0.219 ----- 0.376 1.898 -0.181 RESID 4 (N): 0.627 -0.007 ----- -1.259 -0.275 0.669 RESID 5 (E): 2.366 0.087 ----- -0.460 0.692 -0.054 RESID 6 (R): 3.600 0.272 ----- -1.008 0.121 0.544 RESID 7 (D): 2.022 0.183 ----- 0.080 0.477 -0.248 RESID 8 (T): 5.210 0.110 ----- -0.575 -0.262 0.650 RESID 9 (S): 2.384 -0.123 ----- 0.105 -0.187 0.397 RESID 10 (F): 7.368 ----- ----- 0.392 0.405 1.438 RESID 11 (N): ----- -0.208 ----- -0.904 -0.804 ----- RESID 12 (K): 2.454 -0.850 ----- 1.095 0.394 -0.252 RESID 13 (N): -2.369 -0.198 ----- 0.786 -0.153 0.222 RESID 14 (G): 1.139 ----- ----- 0.541 ----- -0.524 RESID 15 (C): -0.395 0.073 ----- 3.102 -1.194 1.026 RESID 16 (L): -1.378 0.016 ----- -0.058 -1.074 -0.073 RESID 17 (V): 4.762 -0.048 ----- 0.723 0.038 0.317 RESID 18 (F): 0.876 0.011 ----- -2.441 0.830 0.568 RESID 19 (V): -2.595 0.453 ----- 2.351 1.110 0.041 RESID 20 (S): 0.825 -0.014 ----- 0.321 ----- 0.098 RESID 21 (R): 1.530 0.181 ----- 1.166 0.732 0.560 RESID 22 (L): -1.326 -0.364 ----- -0.382 0.852 -0.221 RESID 23 (W): 3.278 -0.807 ----- 2.506 -0.368 0.894 RESID 24 (D): 0.746 -0.001 ----- -0.050 -0.543 0.468 RESID 25 (L): 4.769 0.275 ----- -0.550 0.636 -0.189 RESID 26 (D): -0.431 0.070 ----- -1.782 -0.543 -0.406 RESID 27 (K): 0.833 ----- ----- 0.016 -0.122 -0.363 RESID 28 (L): ----- -0.072 ----- -1.607 -0.719 ----- RESID 29 (G): 4.586 ----- ----- 0.415 ----- -0.720 RESID 30 (M): -0.555 -1.173 ----- 2.563 -1.253 0.399 RESID 31 (F): -1.950 0.225 ----- -1.353 -1.117 1.588 RESID 32 (H): -8.355 -0.624 ----- 2.166 0.825 -1.587 RESID 33 (H): -3.134 ----- ----- ----- 12.368 1.312 RESID 34 (P): ----- -0.104 ----- 0.057 -0.450 ----- RESID 35 (V): 2.444 -0.318 ----- 1.260 0.203 0.342 RESID 36 (S): -0.330 0.131 ----- -1.280 -0.466 0.151 RESID 37 (A): 1.179 -0.070 ----- -0.150 0.021 0.261 RESID 38 (E): -1.816 -0.094 ----- -0.313 0.658 -0.354 RESID 39 (E): -0.769 ----- ----- 0.166 -0.350 -0.240 RESID 40 (L): -2.645 ----- ----- 0.605 -0.971 -0.178 RESID 41 (P): ----- 0.088 ----- 0.199 0.373 ----- RESID 42 (D): -1.506 -0.017 ----- 1.274 0.955 -0.188 RESID 43 (Y): 4.686 -0.415 ----- 2.023 2.332 0.214 RESID 44 (H): -3.592 0.761 ----- -1.019 0.269 0.529 RESID 45 (T): 0.817 -0.007 ----- -0.243 0.245 -0.063 RESID 46 (V): 0.105 -0.061 ----- -1.242 1.065 -0.245 RESID 47 (I): 12.100 -0.446 ----- -4.380 -4.244 -0.339 RESID 48 (K): 7.905 0.337 ----- -1.809 2.716 -0.012 RESID 49 (R): -3.395 0.007 ----- -0.749 0.028 0.127 RESID 50 (P): ----- -0.340 ----- 0.592 0.298 ----- RESID 51 (V): 1.235 -0.017 ----- 0.855 -0.038 0.002 RESID 52 (D): -4.072 -0.062 ----- 0.211 0.081 -0.735 RESID 53 (L): -3.283 2.522 ----- 1.314 2.122 0.944 RESID 54 (S): 3.863 ----- ----- 2.055 ----- 0.443 RESID 55 (S): ----- 0.052 ----- 0.823 -0.486 ----- RESID 56 (I): 2.940 0.560 ----- 0.315 0.825 0.874 RESID 57 (R): 0.158 -0.160 ----- 2.004 0.856 0.363 RESID 58 (D): 0.088 -0.177 ----- 0.534 0.935 0.067 RESID 59 (G): -2.156 ----- ----- 0.388 ----- 0.288 RESID 60 (I): 1.051 0.116 ----- 1.169 0.339 0.594 RESID 61 (E): -0.637 0.004 ----- 0.697 -0.064 0.579 RESID 62 (K): -0.106 0.046 ----- 0.201 0.334 0.452 RESID 63 (G): 0.566 ----- ----- 1.996 ----- 0.171 RESID 64 (T): -2.619 -0.031 ----- -1.501 -1.162 0.523 RESID 65 (Y): 1.509 0.068 ----- 1.011 2.297 -0.268 RESID 66 (A): -3.003 -0.457 ----- 0.307 0.586 0.637 RESID 67 (T): -3.624 0.016 ----- 0.178 2.938 -0.097 RESID 68 (D): 1.148 0.108 ----- 0.466 0.930 0.079 RESID 69 (V): 0.625 -0.242 ----- 0.073 0.416 0.089 RESID 70 (D): 0.599 0.074 ----- 0.218 0.862 -0.511 RESID 71 (V): -0.549 -0.550 ----- 0.166 -0.697 -1.135 RESID 72 (Q): -0.477 -0.191 ----- 2.022 1.725 -0.407 RESID 73 (N): -0.400 0.229 ----- -0.950 -0.948 0.936 RESID 74 (D): 3.896 0.517 ----- 0.113 -1.356 -0.289 RESID 75 (V): 2.248 0.077 ----- 0.080 -0.551 0.092 RESID 76 (A): -1.017 -0.372 ----- ----- -0.102 0.385 RESID 77 (R): 1.912 ----- ----- -0.485 0.397 -0.118 RESID 78 (M): 0.131 -0.745 ----- 0.330 1.127 0.244 RESID 79 (I): 1.517 -0.003 ----- 0.392 1.336 -0.411 RESID 80 (T): 1.331 0.283 ----- -0.299 0.371 0.367 RESID 81 (N): -0.285 -0.185 ----- -1.151 -0.636 0.693 RESID 82 (A): -2.565 -0.435 ----- 0.408 0.383 -0.883 RESID 83 (L): 0.167 -0.281 ----- -0.559 -0.770 -0.244 RESID 84 (E): -0.867 0.040 ----- -0.964 0.681 -0.059 RESID 85 (Y): -1.074 -0.341 ----- 2.152 1.545 0.621 RESID 86 (N): -3.940 0.486 ----- -0.853 2.846 -0.193 RESID 87 (A): -0.038 -0.283 ----- -1.183 1.124 1.240 RESID 88 (K): 2.016 -2.137 ----- 1.807 -0.907 0.660 RESID 89 (G): 2.070 ----- ----- -0.498 ----- -1.016 RESID 90 (S): 0.536 0.063 ----- -0.434 3.465 -0.350 RESID 91 (T): -1.400 -0.346 ----- 0.182 -0.770 0.447 RESID 92 (W): -0.935 -0.067 ----- -0.435 -0.492 -0.484 RESID 93 (Y): -0.154 -0.377 ----- 0.374 1.802 0.004 RESID 94 (Q): -1.880 0.186 ----- -0.123 0.038 0.585 RESID 95 (E): 0.420 0.339 ----- 0.395 -0.215 0.037 RESID 96 (A): 1.216 0.011 ----- 0.760 -0.862 0.235 RESID 97 (M): 0.053 0.150 ----- -0.445 -1.029 0.567 RESID 98 (S): 1.546 0.129 ----- 0.751 ----- -0.364 RESID 99 (F): 3.522 -0.221 ----- 1.442 -0.739 0.430 RESID 100 (R): 2.084 -0.041 ----- 0.645 -0.067 0.423 RESID 101 (K): -0.880 0.053 ----- -0.726 0.996 0.194 RESID 102 (T): -3.854 0.149 ----- 1.024 2.090 -0.356 RESID 103 (Y): -2.009 0.017 ----- 0.974 -1.767 0.589 RESID 104 (L): 6.168 -0.570 ----- -0.560 -0.986 0.161 RESID 105 (D): 2.262 -0.035 ----- -0.391 -0.279 -0.193 RESID 106 (L): -0.033 -0.237 ----- 0.894 -0.746 0.160 RESID 107 (A): 5.723 -1.594 ----- 3.962 -1.220 0.750 RESID 108 (R): 1.346 -0.306 ----- 2.035 -0.919 -0.128 RESID 109 (Q): -0.988 -0.214 ----- -0.222 -0.076 0.471 RESID 110 (S): -1.419 -0.033 ----- 1.038 0.624 -0.967 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 102 Average Difference: -0.513 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 102 Average Difference: 0.064 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 107 Average Difference: -0.240 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 101 Average Difference: -0.312 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 102 Average Difference: -0.133 +/- 0.546 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.901 -0.422 RESID 2 (S): CA 58.201 58.201 57.566 0.635 RESID 2 (S): CB 63.944 63.944 65.170 -1.226 RESID 3 (K): N 122.735 122.735 120.932 1.803 RESID 3 (K): HA 4.302 4.302 4.513 -0.211 RESID 3 (K): CA 56.824 56.824 55.948 0.876 RESID 3 (K): CB 33.020 33.020 33.803 -0.783 RESID 3 (K): H 8.372 8.372 8.230 0.142 RESID 4 (N): N 120.046 120.046 118.176 1.870 RESID 4 (N): HA 4.649 4.649 4.492 0.157 RESID 4 (N): CA 53.347 53.347 53.662 -0.315 RESID 4 (N): CB 38.932 38.932 38.552 0.380 RESID 4 (N): H 8.602 8.602 8.806 -0.204 RESID 5 (E): N 121.760 121.760 116.681 5.079 RESID 5 (E): HA 4.242 4.242 4.180 0.062 RESID 5 (E): CA 56.936 56.936 57.946 -1.010 RESID 5 (E): CB 30.339 30.339 30.099 0.240 RESID 5 (E): H 8.438 8.438 8.458 -0.020 RESID 6 (R): N 120.975 120.975 118.071 2.904 RESID 6 (R): HA 4.288 4.288 4.554 -0.266 RESID 6 (R): CA 56.283 56.283 55.683 0.600 RESID 6 (R): CB 30.593 30.593 33.223 -2.630 RESID 6 (R): H 8.356 8.356 7.645 0.711 RESID 7 (D): N 121.521 121.521 118.442 3.079 RESID 7 (D): HA 4.654 4.654 4.402 0.252 RESID 7 (D): CA 54.654 54.654 54.753 -0.099 RESID 7 (D): CB 41.219 41.219 41.643 -0.424 RESID 7 (D): H 8.388 8.388 8.591 -0.203 RESID 8 (T): N 113.888 113.888 111.707 2.181 RESID 8 (T): HA 4.436 4.436 4.527 -0.091 RESID 8 (T): CA 61.387 61.387 62.237 -0.850 RESID 8 (T): CB 69.623 69.623 69.830 -0.207 RESID 8 (T): H 8.148 8.148 7.580 0.568 RESID 9 (S): N 117.862 117.862 115.254 2.608 RESID 9 (S): HA 4.482 4.482 4.594 -0.112 RESID 9 (S): CA 59.079 59.079 58.049 1.030 RESID 9 (S): CB 64.154 64.154 64.246 -0.092 RESID 9 (S): H 8.400 8.400 7.756 0.644 RESID 10 (F): N 124.125 124.125 118.796 5.329 RESID 10 (F): CA 55.526 55.526 56.638 -1.112 RESID 10 (F): CB 41.210 41.210 39.880 1.330 RESID 10 (F): H 8.319 8.319 7.540 0.779 RESID 11 (N): HA 4.617 4.617 4.707 -0.090 RESID 11 (N): CA 50.779 50.779 51.988 -1.209 RESID 11 (N): CB 37.108 37.108 37.897 -0.789 RESID 12 (K): N 125.928 125.928 127.481 -1.553 RESID 12 (K): HA 2.998 2.998 4.129 -1.131 RESID 12 (K): CA 60.936 60.936 59.954 0.982 RESID 12 (K): CB 32.665 32.665 32.689 -0.024 RESID 12 (K): H 7.891 7.891 8.299 -0.408 RESID 13 (N): N 115.119 115.119 117.051 -1.932 RESID 13 (N): HA 4.298 4.298 4.504 -0.206 RESID 13 (N): CA 56.575 56.575 55.969 0.606 RESID 13 (N): CB 37.894 37.894 38.013 -0.118 RESID 13 (N): H 8.658 8.658 8.443 0.215 RESID 14 (G): N 108.366 108.366 107.463 0.903 RESID 14 (G): CA 47.721 47.721 47.184 0.537 RESID 14 (G): H 7.767 7.767 8.461 -0.694 RESID 15 (C): N 120.383 120.383 121.851 -1.468 RESID 15 (C): HA 4.231 4.231 4.343 -0.112 RESID 15 (C): CA 65.697 65.697 60.474 5.223 RESID 15 (C): CB 26.602 26.602 26.816 -0.214 RESID 15 (C): H 8.323 8.323 7.392 0.931 RESID 16 (L): N 120.420 120.420 122.064 -1.644 RESID 16 (L): HA 4.074 4.074 4.157 -0.083 RESID 16 (L): CA 58.346 58.346 58.648 -0.302 RESID 16 (L): CB 41.010 41.010 42.099 -1.089 RESID 16 (L): H 8.126 8.126 8.208 -0.082 RESID 17 (V): N 123.733 123.733 118.919 4.814 RESID 17 (V): HA 3.647 3.647 3.731 -0.084 RESID 17 (V): CA 66.885 66.885 65.813 1.072 RESID 17 (V): CB 31.753 31.753 31.141 0.612 RESID 17 (V): H 8.360 8.360 8.093 0.267 RESID 18 (F): N 121.885 121.885 122.047 -0.162 RESID 18 (F): HA 4.474 4.474 4.412 0.062 RESID 18 (F): CA 59.090 59.090 61.744 -2.654 RESID 18 (F): CB 39.585 39.585 38.679 0.905 RESID 18 (F): H 8.552 8.552 8.062 0.490 RESID 19 (V): N 116.866 116.866 119.316 -2.450 RESID 19 (V): HA 3.264 3.264 2.820 0.444 RESID 19 (V): CA 67.236 67.236 65.796 1.440 RESID 19 (V): CB 31.439 31.439 31.395 0.044 RESID 19 (V): H 8.150 8.150 8.152 -0.002 RESID 20 (S): N 116.718 116.718 115.218 1.500 RESID 20 (S): HA 4.155 4.155 4.331 -0.176 RESID 20 (S): CA 62.654 62.654 62.102 0.551 RESID 20 (S): H 8.154 8.154 7.943 0.211 RESID 21 (R): N 122.066 122.066 120.697 1.369 RESID 21 (R): HA 4.197 4.197 3.964 0.233 RESID 21 (R): CA 58.669 58.669 57.881 0.788 RESID 21 (R): CB 29.901 29.901 29.135 0.766 RESID 21 (R): H 8.517 8.517 7.947 0.570 RESID 22 (L): N 120.129 120.129 121.556 -1.427 RESID 22 (L): HA 3.757 3.757 4.107 -0.350 RESID 22 (L): CA 57.837 57.837 58.302 -0.465 RESID 22 (L): CB 42.262 42.262 41.428 0.834 RESID 22 (L): H 7.962 7.962 7.985 -0.023 RESID 23 (W): N 119.889 119.889 116.875 3.014 RESID 23 (W): HA 3.622 3.622 4.419 -0.797 RESID 23 (W): CA 61.889 61.889 59.353 2.536 RESID 23 (W): CB 28.090 28.090 28.347 -0.257 RESID 23 (W): H 8.846 8.846 7.969 0.877 RESID 24 (D): N 118.120 118.120 116.818 1.302 RESID 24 (D): HA 4.551 4.551 4.556 -0.005 RESID 24 (D): CA 56.694 56.694 56.617 0.077 RESID 24 (D): CB 40.935 40.935 41.654 -0.719 RESID 24 (D): H 7.946 7.946 7.449 0.497 RESID 25 (L): N 120.219 120.219 119.113 1.106 RESID 25 (L): HA 4.169 4.169 4.079 0.090 RESID 25 (L): CA 56.130 56.130 56.848 -0.718 RESID 25 (L): CB 42.779 42.779 42.213 0.566 RESID 25 (L): H 7.779 7.779 8.054 -0.275 RESID 26 (D): N 118.912 118.912 119.742 -0.830 RESID 26 (D): HA 4.832 4.832 4.774 0.058 RESID 26 (D): CA 51.875 51.875 54.517 -2.642 RESID 26 (D): CB 39.658 39.658 38.898 0.760 RESID 26 (D): H 7.576 7.576 8.102 -0.526 RESID 27 (K): N 126.220 126.220 122.262 3.958 RESID 27 (K): CA 58.093 58.093 58.729 -0.636 RESID 27 (K): CB 32.293 32.293 31.975 0.318 RESID 27 (K): H 7.874 7.874 8.280 -0.406 RESID 28 (L): HA 4.109 4.109 4.306 -0.197 RESID 28 (L): CA 55.009 55.009 56.557 -1.548 RESID 28 (L): CB 41.765 41.765 42.189 -0.424 RESID 29 (G): N 110.548 110.548 106.577 3.971 RESID 29 (G): CA 45.767 45.767 44.689 1.078 RESID 29 (G): H 7.291 7.291 7.771 -0.480 RESID 30 (M): N 121.581 121.581 120.340 1.241 RESID 30 (M): HA 3.665 3.665 4.832 -1.167 RESID 30 (M): CA 57.567 57.567 55.636 1.931 RESID 30 (M): CB 31.869 31.869 34.529 -2.660 RESID 30 (M): H 8.457 8.457 8.031 0.426 RESID 31 (F): N 123.012 123.012 127.286 -4.274 RESID 31 (F): HA 4.970 4.970 4.893 0.077 RESID 31 (F): CA 56.453 56.453 57.187 -0.734 RESID 31 (F): CB 39.376 39.376 40.565 -1.189 RESID 31 (F): H 10.538 10.538 8.423 2.115 RESID 32 (H): N 117.612 117.612 124.150 -6.538 RESID 32 (H): HA 3.708 3.708 4.454 -0.746 RESID 32 (H): CA 57.674 57.674 55.573 2.101 RESID 32 (H): CB 31.586 31.586 31.072 0.514 RESID 32 (H): H 6.500 6.500 8.330 -1.830 RESID 33 (H): N 114.240 114.240 116.044 -1.804 RESID 33 (H): CB 42.106 42.106 30.613 11.493 RESID 33 (H): H 8.256 8.256 7.201 1.055 RESID 34 (P): HA 4.334 4.334 4.416 -0.082 RESID 34 (P): CA 62.692 62.692 62.609 0.083 RESID 34 (P): CB 31.967 31.967 32.298 -0.331 RESID 35 (V): N 124.101 124.101 117.589 6.512 RESID 35 (V): HA 3.621 3.621 4.170 -0.549 RESID 35 (V): CA 62.897 62.897 61.699 1.198 RESID 35 (V): CB 32.334 32.334 31.668 0.666 RESID 35 (V): H 8.429 8.429 7.952 0.477 RESID 36 (S): N 122.295 122.295 119.037 3.258 RESID 36 (S): HA 4.477 4.477 4.348 0.129 RESID 36 (S): CA 56.878 56.878 57.643 -0.765 RESID 36 (S): CB 63.981 63.981 64.707 -0.725 RESID 36 (S): H 8.665 8.665 8.305 0.360 RESID 37 (A): N 130.225 130.225 131.210 -0.985 RESID 37 (A): HA 4.103 4.103 4.235 -0.132 RESID 37 (A): CA 53.958 53.958 54.132 -0.174 RESID 37 (A): CB 18.481 18.481 18.758 -0.276 RESID 37 (A): H 8.926 8.926 8.585 0.341 RESID 38 (E): N 115.484 115.484 117.581 -2.097 RESID 38 (E): HA 3.979 3.979 4.042 -0.063 RESID 38 (E): CA 58.258 58.258 58.682 -0.424 RESID 38 (E): CB 29.716 29.716 29.162 0.554 RESID 38 (E): H 7.994 7.994 8.380 -0.386 RESID 39 (E): N 118.196 118.196 118.668 -0.472 RESID 39 (E): CA 57.582 57.582 56.697 0.885 RESID 39 (E): CB 30.764 30.764 30.809 -0.045 RESID 39 (E): H 7.381 7.381 7.793 -0.412 RESID 40 (L): N 118.767 118.767 120.992 -2.225 RESID 40 (L): CA 52.073 52.073 52.473 -0.400 RESID 40 (L): CB 39.898 39.898 42.326 -2.428 RESID 40 (L): H 7.585 7.585 7.860 -0.275 RESID 41 (P): HA 4.597 4.597 4.521 0.076 RESID 41 (P): CA 65.028 65.028 64.780 0.248 RESID 41 (P): CB 32.122 32.122 31.866 0.256 RESID 42 (D): N 114.709 114.709 116.378 -1.669 RESID 42 (D): HA 4.624 4.624 4.676 -0.052 RESID 42 (D): CA 53.883 53.883 52.214 1.669 RESID 42 (D): CB 40.776 40.776 39.464 1.312 RESID 42 (D): H 8.361 8.361 8.503 -0.142 RESID 43 (Y): N 124.466 124.466 119.548 4.918 RESID 43 (Y): HA 3.720 3.720 4.014 -0.294 RESID 43 (Y): CA 62.349 62.349 61.477 0.872 RESID 43 (Y): CB 39.263 39.263 36.507 2.756 RESID 43 (Y): H 7.871 7.871 7.733 0.138 RESID 44 (H): N 114.631 114.631 117.552 -2.921 RESID 44 (H): HA 4.427 4.427 3.913 0.514 RESID 44 (H): CA 58.183 58.183 58.301 -0.118 RESID 44 (H): CB 29.253 29.253 29.526 -0.273 RESID 44 (H): H 8.703 8.703 7.793 0.910 RESID 45 (T): N 113.031 113.031 112.149 0.882 RESID 45 (T): HA 4.107 4.107 4.173 -0.066 RESID 45 (T): CA 63.732 63.732 64.205 -0.473 RESID 45 (T): CB 69.078 69.078 69.176 -0.098 RESID 45 (T): H 7.446 7.446 7.664 -0.218 RESID 46 (V): N 120.501 120.501 119.479 1.022 RESID 46 (V): HA 3.906 3.906 4.040 -0.134 RESID 46 (V): CA 64.057 64.057 64.616 -0.559 RESID 46 (V): CB 33.782 33.782 33.147 0.635 RESID 46 (V): H 7.244 7.244 7.690 -0.446 RESID 47 (I): N 121.637 121.637 109.742 11.895 RESID 47 (I): HA 3.982 3.982 4.771 -0.789 RESID 47 (I): CA 57.437 57.437 60.823 -3.386 RESID 47 (I): CB 35.105 35.105 40.056 -4.951 RESID 47 (I): H 8.033 8.033 8.113 -0.080 RESID 48 (K): N 124.243 124.243 119.227 5.016 RESID 48 (K): HA 4.156 4.156 3.974 0.182 RESID 48 (K): CA 57.000 57.000 59.371 -2.371 RESID 48 (K): CB 32.759 32.759 31.178 1.581 RESID 48 (K): H 7.967 7.967 8.401 -0.434 RESID 49 (R): N 118.590 118.590 122.086 -3.496 RESID 49 (R): HA 4.754 4.754 4.732 0.022 RESID 49 (R): CA 53.323 53.323 53.567 -0.244 RESID 49 (R): CB 30.631 30.631 30.860 -0.229 RESID 49 (R): H 8.246 8.246 8.197 0.049 RESID 50 (P): HA 4.126 4.126 4.483 -0.357 RESID 50 (P): CA 63.013 63.013 62.244 0.769 RESID 50 (P): CB 32.758 32.758 32.654 0.104 RESID 51 (V): N 120.644 120.644 118.621 2.023 RESID 51 (V): HA 4.327 4.327 4.328 -0.001 RESID 51 (V): CA 62.587 62.587 60.756 1.831 RESID 51 (V): CB 34.832 34.832 33.900 0.932 RESID 51 (V): H 8.260 8.260 8.249 0.011 RESID 52 (D): N 121.640 121.640 124.824 -3.184 RESID 52 (D): HA 4.831 4.831 4.805 0.026 RESID 52 (D): CA 53.352 53.352 52.513 0.839 RESID 52 (D): CB 44.185 44.185 44.604 -0.419 RESID 52 (D): H 7.311 7.311 8.276 -0.965 RESID 53 (L): N 117.277 117.277 120.114 -2.837 RESID 53 (L): HA 6.614 6.614 3.598 3.016 RESID 53 (L): CA 58.591 58.591 57.733 0.858 RESID 53 (L): CB 43.312 43.312 41.658 1.654 RESID 53 (L): H 9.198 9.198 7.913 1.285 RESID 54 (S): N 118.173 118.173 115.496 2.677 RESID 54 (S): CA 63.185 63.185 61.134 2.051 RESID 54 (S): H 8.602 8.602 8.018 0.584 RESID 55 (S): HA 4.308 4.308 4.186 0.122 RESID 55 (S): CA 61.996 61.996 61.114 0.882 RESID 55 (S): CB 62.179 62.179 62.876 -0.697 RESID 56 (I): N 125.099 125.099 121.828 3.271 RESID 56 (I): HA 4.300 4.300 3.746 0.554 RESID 56 (I): CA 65.420 65.420 63.606 1.814 RESID 56 (I): CB 38.715 38.715 36.867 1.848 RESID 56 (I): H 8.219 8.219 7.441 0.778 RESID 57 (R): N 120.283 120.283 120.382 -0.099 RESID 57 (R): HA 3.810 3.810 3.918 -0.108 RESID 57 (R): CA 60.960 60.960 59.004 1.956 RESID 57 (R): CB 30.303 30.303 29.592 0.711 RESID 57 (R): H 8.444 8.444 7.985 0.459 RESID 58 (D): N 117.502 117.502 117.658 -0.156 RESID 58 (D): HA 4.365 4.365 4.491 -0.126 RESID 58 (D): CA 57.577 57.577 57.175 0.402 RESID 58 (D): CB 41.510 41.510 40.639 0.871 RESID 58 (D): H 8.278 8.278 7.965 0.313 RESID 59 (G): N 106.787 106.787 108.827 -2.040 RESID 59 (G): CA 47.719 47.719 47.186 0.533 RESID 59 (G): H 8.211 8.211 7.861 0.350 RESID 60 (I): N 122.919 122.919 121.554 1.365 RESID 60 (I): HA 4.107 4.107 3.530 0.577 RESID 60 (I): CA 66.269 66.269 64.740 1.529 RESID 60 (I): CB 38.276 38.276 37.767 0.509 RESID 60 (I): H 8.754 8.754 7.972 0.782 RESID 61 (E): N 118.586 118.586 119.354 -0.768 RESID 61 (E): HA 4.053 4.053 3.994 0.059 RESID 61 (E): CA 59.736 59.736 58.866 0.870 RESID 61 (E): CB 29.789 29.789 29.837 -0.048 RESID 61 (E): H 8.312 8.312 7.582 0.730 RESID 62 (K): N 116.410 116.410 117.038 -0.628 RESID 62 (K): HA 4.265 4.265 4.225 0.040 RESID 62 (K): CA 56.972 56.972 57.102 -0.130 RESID 62 (K): CB 33.448 33.448 33.158 0.290 RESID 62 (K): H 8.386 8.386 7.893 0.493 RESID 63 (G): N 108.369 108.369 108.464 -0.095 RESID 63 (G): CA 46.529 46.529 44.974 1.555 RESID 63 (G): H 7.794 7.794 7.682 0.112 RESID 64 (T): N 112.951 112.951 114.992 -2.041 RESID 64 (T): HA 3.852 3.852 3.736 0.116 RESID 64 (T): CA 63.448 63.448 65.711 -2.263 RESID 64 (T): CB 68.247 68.247 68.817 -0.570 RESID 64 (T): H 8.541 8.541 8.116 0.425 RESID 65 (Y): N 118.411 118.411 120.177 -1.766 RESID 65 (Y): HA 4.500 4.500 4.347 0.153 RESID 65 (Y): CA 57.596 57.596 58.463 -0.867 RESID 65 (Y): CB 40.730 40.730 37.065 3.665 RESID 65 (Y): H 7.191 7.191 7.701 -0.510 RESID 66 (A): N 123.133 123.133 127.454 -4.321 RESID 66 (A): HA 3.917 3.917 4.299 -0.382 RESID 66 (A): CA 52.734 52.734 53.195 -0.461 RESID 66 (A): CB 20.379 20.379 20.093 0.286 RESID 66 (A): H 9.032 9.032 8.674 0.358 RESID 67 (T): N 103.589 103.589 107.989 -4.400 RESID 67 (T): HA 4.839 4.839 4.912 -0.073 RESID 67 (T): CA 60.855 60.855 61.002 -0.146 RESID 67 (T): CB 73.682 73.682 70.871 2.811 RESID 67 (T): H 7.363 7.363 7.400 -0.037 RESID 68 (D): N 122.642 122.642 122.422 0.220 RESID 68 (D): HA 4.411 4.411 4.425 -0.014 RESID 68 (D): CA 57.405 57.405 58.013 -0.608 RESID 68 (D): CB 41.087 41.087 40.276 0.812 RESID 68 (D): H 8.856 8.856 8.939 -0.083 RESID 69 (V): N 120.437 120.437 118.871 1.566 RESID 69 (V): HA 3.475 3.475 3.659 -0.184 RESID 69 (V): CA 66.100 66.100 67.024 -0.924 RESID 69 (V): CB 31.814 31.814 31.809 0.005 RESID 69 (V): H 7.926 7.926 7.851 0.075 RESID 70 (D): N 120.353 120.353 119.105 1.248 RESID 70 (D): HA 4.503 4.503 4.435 0.068 RESID 70 (D): CA 58.077 58.077 57.529 0.548 RESID 70 (D): CB 41.656 41.656 40.742 0.914 RESID 70 (D): H 7.752 7.752 8.155 -0.403 RESID 71 (V): N 120.008 120.008 119.933 0.075 RESID 71 (V): HA 3.011 3.011 3.511 -0.500 RESID 71 (V): CA 66.773 66.773 66.691 0.082 RESID 71 (V): CB 31.227 31.227 31.110 0.117 RESID 71 (V): H 6.981 6.981 8.051 -1.070 RESID 72 (Q): N 118.564 118.564 120.414 -1.850 RESID 72 (Q): HA 3.824 3.824 3.936 -0.112 RESID 72 (Q): CA 60.831 60.831 59.389 1.442 RESID 72 (Q): CB 29.890 29.890 28.384 1.506 RESID 72 (Q): H 7.853 7.853 8.236 -0.383 RESID 73 (N): N 117.665 117.665 118.220 -0.555 RESID 73 (N): HA 4.595 4.595 4.425 0.170 RESID 73 (N): CA 55.341 55.341 56.359 -1.018 RESID 73 (N): CB 37.472 37.472 38.104 -0.632 RESID 73 (N): H 9.084 9.084 8.078 1.006 RESID 74 (D): N 124.148 124.148 120.701 3.447 RESID 74 (D): HA 4.845 4.845 4.374 0.471 RESID 74 (D): CA 57.394 57.394 57.052 0.342 RESID 74 (D): CB 39.400 39.400 40.736 -1.337 RESID 74 (D): H 7.745 7.745 8.086 -0.341 RESID 75 (V): N 121.980 121.980 119.366 2.614 RESID 75 (V): HA 3.258 3.258 3.275 -0.017 RESID 75 (V): CA 67.125 67.125 66.407 0.718 RESID 75 (V): CB 31.047 31.047 31.034 0.013 RESID 75 (V): H 7.963 7.963 8.046 -0.083 RESID 76 (A): N 121.703 121.703 122.617 -0.914 RESID 76 (A): HA 3.449 3.449 3.897 -0.448 RESID 76 (A): CB 18.165 18.165 18.363 -0.198 RESID 76 (A): H 8.502 8.502 8.297 0.205 RESID 77 (R): N 119.928 119.928 118.735 1.193 RESID 77 (R): CA 58.957 58.957 58.904 0.053 RESID 77 (R): CB 30.553 30.553 30.175 0.377 RESID 77 (R): H 7.919 7.919 7.909 0.010 RESID 78 (M): N 120.866 120.866 120.192 0.674 RESID 78 (M): HA 3.692 3.692 4.214 -0.522 RESID 78 (M): CA 59.481 59.481 58.465 1.016 RESID 78 (M): CB 33.917 33.917 32.721 1.196 RESID 78 (M): H 8.166 8.166 7.925 0.241 RESID 79 (I): N 120.889 120.889 116.211 4.678 RESID 79 (I): HA 3.455 3.455 3.646 -0.191 RESID 79 (I): CA 66.144 66.144 65.105 1.039 RESID 79 (I): CB 38.638 38.638 36.781 1.857 RESID 79 (I): H 7.837 7.837 8.290 -0.453 RESID 80 (T): N 117.486 117.486 117.589 -0.103 RESID 80 (T): HA 4.222 4.222 3.921 0.301 RESID 80 (T): CA 67.350 67.350 67.434 -0.084 RESID 80 (T): CB 68.820 68.820 68.434 0.386 RESID 80 (T): H 8.586 8.586 8.123 0.463 RESID 81 (N): N 119.977 119.977 120.295 -0.318 RESID 81 (N): HA 4.285 4.285 4.484 -0.199 RESID 81 (N): CA 55.398 55.398 56.527 -1.129 RESID 81 (N): CB 37.743 37.743 38.832 -1.089 RESID 81 (N): H 8.997 8.997 8.162 0.835 RESID 82 (A): N 120.346 120.346 123.477 -3.131 RESID 82 (A): HA 3.892 3.892 4.175 -0.283 RESID 82 (A): CA 55.178 55.178 55.372 -0.194 RESID 82 (A): CB 18.984 18.984 18.662 0.322 RESID 82 (A): H 7.204 7.204 8.206 -1.002 RESID 83 (L): N 119.805 119.805 119.144 0.661 RESID 83 (L): HA 4.173 4.173 4.198 -0.025 RESID 83 (L): CA 56.799 56.799 57.324 -0.525 RESID 83 (L): CB 41.423 41.423 41.136 0.287 RESID 83 (L): H 7.918 7.918 8.335 -0.417 RESID 84 (E): N 117.889 117.889 118.779 -0.890 RESID 84 (E): HA 4.210 4.210 4.086 0.124 RESID 84 (E): CA 57.965 57.965 59.382 -1.417 RESID 84 (E): CB 30.087 30.087 29.588 0.499 RESID 84 (E): H 8.031 8.031 7.993 0.038 RESID 85 (Y): N 116.330 116.330 117.703 -1.373 RESID 85 (Y): HA 4.181 4.181 4.463 -0.282 RESID 85 (Y): CA 61.138 61.138 60.017 1.121 RESID 85 (Y): CB 40.665 40.665 39.439 1.226 RESID 85 (Y): H 8.179 8.179 7.742 0.437 RESID 86 (N): N 113.714 113.714 117.311 -3.597 RESID 86 (N): HA 4.457 4.457 4.268 0.189 RESID 86 (N): CA 53.712 53.712 53.098 0.614 RESID 86 (N): CB 41.230 41.230 39.579 1.651 RESID 86 (N): H 7.411 7.411 8.152 -0.741 RESID 87 (A): N 122.163 122.163 123.067 -0.904 RESID 87 (A): HA 4.080 4.080 4.381 -0.301 RESID 87 (A): CA 51.768 51.768 52.330 -0.562 RESID 87 (A): CB 19.004 19.004 18.168 0.836 RESID 87 (A): H 8.665 8.665 7.349 1.316 RESID 88 (K): N 124.465 124.465 123.624 0.841 RESID 88 (K): HA 2.170 2.170 4.023 -1.853 RESID 88 (K): CA 58.137 58.137 55.823 2.314 RESID 88 (K): CB 31.508 31.508 33.451 -1.943 RESID 88 (K): H 8.604 8.604 7.764 0.840 RESID 89 (G): N 111.214 111.214 105.515 5.699 RESID 89 (G): CA 45.256 45.256 45.060 0.196 RESID 89 (G): H 6.965 6.965 8.488 -1.523 RESID 90 (S): N 116.153 116.153 115.887 0.266 RESID 90 (S): HA 4.524 4.524 4.891 -0.367 RESID 90 (S): CA 58.340 58.340 56.182 2.158 RESID 90 (S): CB 66.082 66.082 64.053 2.029 RESID 90 (S): H 8.005 8.005 7.573 0.432 RESID 91 (T): N 117.085 117.085 119.076 -1.991 RESID 91 (T): HA 3.892 3.892 4.145 -0.253 RESID 91 (T): CA 65.645 65.645 65.598 0.047 RESID 91 (T): CB 67.919 67.919 68.711 -0.792 RESID 91 (T): H 8.945 8.945 8.726 0.219 RESID 92 (W): N 121.387 121.387 122.031 -0.644 RESID 92 (W): HA 4.266 4.266 4.526 -0.260 RESID 92 (W): CA 60.153 60.153 59.913 0.240 RESID 92 (W): CB 28.800 28.800 29.002 -0.202 RESID 92 (W): H 7.834 7.834 8.365 -0.531 RESID 93 (Y): N 120.162 120.162 120.535 -0.373 RESID 93 (Y): HA 3.729 3.729 4.189 -0.460 RESID 93 (Y): CA 62.268 62.268 60.987 1.281 RESID 93 (Y): CB 40.168 40.168 38.050 2.118 RESID 93 (Y): H 7.640 7.640 8.339 -0.699 RESID 94 (Q): N 116.090 116.090 118.245 -2.155 RESID 94 (Q): HA 4.031 4.031 3.787 0.244 RESID 94 (Q): CA 59.147 59.147 59.736 -0.590 RESID 94 (Q): CB 28.710 28.710 28.900 -0.190 RESID 94 (Q): H 8.427 8.427 7.742 0.685 RESID 95 (E): N 120.712 120.712 119.160 1.552 RESID 95 (E): HA 4.253 4.253 4.027 0.226 RESID 95 (E): CA 59.384 59.384 59.110 0.274 RESID 95 (E): CB 28.593 28.593 28.943 -0.350 RESID 95 (E): H 8.154 8.154 8.306 -0.152 RESID 96 (A): N 122.972 122.972 122.831 0.141 RESID 96 (A): HA 4.071 4.071 4.100 -0.029 RESID 96 (A): CA 56.126 56.126 55.019 1.107 RESID 96 (A): CB 17.660 17.660 18.222 -0.562 RESID 96 (A): H 8.293 8.293 8.200 0.093 RESID 97 (M): N 118.331 118.331 117.771 0.560 RESID 97 (M): HA 4.285 4.285 4.124 0.161 RESID 97 (M): CA 57.400 57.400 58.764 -1.364 RESID 97 (M): CB 30.752 30.752 32.482 -1.730 RESID 97 (M): H 8.601 8.601 8.202 0.399 RESID 98 (S): N 116.634 116.634 115.493 1.141 RESID 98 (S): HA 4.311 4.311 4.225 0.086 RESID 98 (S): CA 62.132 62.132 61.793 0.339 RESID 98 (S): H 7.942 7.942 8.331 -0.389 RESID 99 (F): N 123.747 123.747 120.115 3.632 RESID 99 (F): HA 4.128 4.128 4.361 -0.233 RESID 99 (F): CA 61.828 61.828 60.303 1.526 RESID 99 (F): CB 38.295 38.295 38.888 -0.593 RESID 99 (F): H 8.679 8.679 8.398 0.281 RESID 100 (R): N 121.985 121.985 119.903 2.082 RESID 100 (R): HA 4.119 4.119 4.183 -0.064 RESID 100 (R): CA 59.997 59.997 59.700 0.298 RESID 100 (R): CB 29.728 29.728 30.129 -0.401 RESID 100 (R): H 8.862 8.862 8.305 0.557 RESID 101 (K): N 115.069 115.069 114.817 0.252 RESID 101 (K): HA 4.250 4.250 4.234 0.016 RESID 101 (K): CA 58.261 58.261 58.763 -0.501 RESID 101 (K): CB 33.434 33.434 31.891 1.543 RESID 101 (K): H 7.666 7.666 7.450 0.216 RESID 102 (T): N 108.543 108.543 113.515 -4.972 RESID 102 (T): HA 4.633 4.633 4.427 0.206 RESID 102 (T): CA 62.886 62.886 62.196 0.690 RESID 102 (T): CB 71.786 71.786 69.615 2.171 RESID 102 (T): H 7.559 7.559 7.850 -0.291 RESID 103 (Y): N 122.299 122.299 124.155 -1.856 RESID 103 (Y): HA 4.169 4.169 4.186 -0.017 RESID 103 (Y): CA 62.414 62.414 61.636 0.778 RESID 103 (Y): CB 36.681 36.681 38.459 -1.778 RESID 103 (Y): H 8.795 8.795 8.134 0.661 RESID 104 (L): N 121.843 121.843 115.795 6.048 RESID 104 (L): HA 3.644 3.644 4.221 -0.577 RESID 104 (L): CA 57.552 57.552 58.113 -0.561 RESID 104 (L): CB 40.322 40.322 41.181 -0.859 RESID 104 (L): H 7.528 7.528 7.503 0.025 RESID 105 (D): N 121.854 121.854 120.662 1.192 RESID 105 (D): HA 4.330 4.330 4.404 -0.074 RESID 105 (D): CA 57.395 57.395 57.470 -0.075 RESID 105 (D): CB 40.579 40.579 40.669 -0.090 RESID 105 (D): H 7.788 7.788 8.148 -0.360 RESID 106 (L): N 119.721 119.721 115.467 4.254 RESID 106 (L): HA 3.982 3.982 4.201 -0.219 RESID 106 (L): CA 57.700 57.700 56.441 1.259 RESID 106 (L): CB 41.721 41.721 41.468 0.253 RESID 106 (L): H 7.900 7.900 7.962 -0.062 RESID 107 (A): N 125.543 125.543 118.566 6.977 RESID 107 (A): HA 3.016 3.016 4.597 -1.581 RESID 107 (A): CA 55.647 55.647 51.690 3.957 RESID 107 (A): CB 17.073 17.073 19.707 -2.634 RESID 107 (A): H 8.317 8.317 7.506 0.811 RESID 108 (R): N 120.270 120.270 118.409 1.861 RESID 108 (R): HA 3.954 3.954 4.302 -0.348 RESID 108 (R): CA 59.464 59.464 57.632 1.832 RESID 108 (R): CB 29.618 29.618 30.376 -0.758 RESID 108 (R): H 7.682 7.682 7.720 -0.038 RESID 109 (Q): N 119.528 119.528 120.295 -0.767 RESID 109 (Q): HA 3.979 3.979 4.208 -0.229 RESID 109 (Q): CA 58.464 58.464 58.663 -0.199 RESID 109 (Q): CB 28.978 28.978 29.023 -0.044 RESID 109 (Q): H 8.455 8.455 8.238 0.217 RESID 110 (S): N 113.069 113.069 114.117 -1.048 RESID 110 (S): HA 4.335 4.335 4.371 -0.036 RESID 110 (S): CA 59.317 59.317 58.828 0.489 RESID 110 (S): CB 64.083 64.083 63.654 0.429 RESID 110 (S): H 7.394 7.394 8.178 -0.784 N HA C CA CB H RESID 3 (K): 1.803 -0.211 ----- 0.876 -0.783 0.142 RESID 4 (N): 1.870 0.157 ----- -0.315 0.380 -0.204 RESID 5 (E): 5.079 0.062 ----- -1.010 0.240 -0.020 RESID 6 (R): 2.904 -0.266 ----- 0.600 -2.630 0.711 RESID 7 (D): 3.079 0.252 ----- -0.099 -0.424 -0.203 RESID 8 (T): 2.181 -0.091 ----- -0.850 -0.207 0.568 RESID 9 (S): 2.608 -0.112 ----- 1.030 -0.092 0.644 RESID 10 (F): 5.329 ----- ----- -1.112 1.330 0.779 RESID 11 (N): ----- -0.090 ----- -1.209 -0.789 ----- RESID 12 (K): -1.553 -1.131 ----- 0.982 -0.024 -0.408 RESID 13 (N): -1.932 -0.206 ----- 0.606 -0.118 0.215 RESID 14 (G): 0.903 ----- ----- 0.537 ----- -0.694 RESID 15 (C): -1.468 -0.112 ----- 5.223 -0.214 0.931 RESID 16 (L): -1.644 -0.083 ----- -0.302 -1.089 -0.082 RESID 17 (V): 4.814 -0.084 ----- 1.072 0.612 0.267 RESID 18 (F): -0.162 0.062 ----- -2.654 0.905 0.490 RESID 19 (V): -2.450 0.444 ----- 1.440 0.044 -0.002 RESID 20 (S): 1.500 -0.176 ----- 0.551 ----- 0.211 RESID 21 (R): 1.369 0.233 ----- 0.788 0.766 0.570 RESID 22 (L): -1.427 -0.350 ----- -0.465 0.834 -0.023 RESID 23 (W): 3.014 -0.797 ----- 2.536 -0.257 0.877 RESID 24 (D): 1.302 -0.005 ----- 0.077 -0.719 0.497 RESID 25 (L): 1.106 0.090 ----- -0.718 0.566 -0.275 RESID 26 (D): -0.830 0.058 ----- -2.642 0.760 -0.526 RESID 27 (K): 3.958 ----- ----- -0.636 0.318 -0.406 RESID 28 (L): ----- -0.197 ----- -1.548 -0.424 ----- RESID 29 (G): 3.971 ----- ----- 1.078 ----- -0.480 RESID 30 (M): 1.241 -1.167 ----- 1.931 -2.660 0.426 RESID 31 (F): -4.274 0.077 ----- -0.734 -1.189 2.115 RESID 32 (H): -6.538 -0.746 ----- 2.101 0.514 -1.830 RESID 33 (H): -1.804 ----- ----- ----- 11.493 1.055 RESID 34 (P): ----- -0.082 ----- 0.083 -0.331 ----- RESID 35 (V): 6.512 -0.549 ----- 1.198 0.666 0.477 RESID 36 (S): 3.258 0.129 ----- -0.765 -0.725 0.360 RESID 37 (A): -0.985 -0.132 ----- -0.174 -0.276 0.341 RESID 38 (E): -2.097 -0.063 ----- -0.424 0.554 -0.386 RESID 39 (E): -0.472 ----- ----- 0.885 -0.045 -0.412 RESID 40 (L): -2.225 ----- ----- -0.400 -2.428 -0.275 RESID 41 (P): ----- 0.076 ----- 0.248 0.256 ----- RESID 42 (D): -1.669 -0.052 ----- 1.669 1.312 -0.142 RESID 43 (Y): 4.918 -0.294 ----- 0.872 2.756 0.138 RESID 44 (H): -2.921 0.514 ----- -0.118 -0.273 0.910 RESID 45 (T): 0.882 -0.066 ----- -0.473 -0.098 -0.218 RESID 46 (V): 1.022 -0.134 ----- -0.559 0.635 -0.446 RESID 47 (I): 11.895 -0.789 ----- -3.386 -4.951 -0.080 RESID 48 (K): 5.016 0.182 ----- -2.371 1.581 -0.434 RESID 49 (R): -3.496 0.022 ----- -0.244 -0.229 0.049 RESID 50 (P): ----- -0.357 ----- 0.769 0.104 ----- RESID 51 (V): 2.023 -0.001 ----- 1.831 0.932 0.011 RESID 52 (D): -3.184 0.026 ----- 0.839 -0.419 -0.965 RESID 53 (L): -2.837 3.016 ----- 0.858 1.654 1.285 RESID 54 (S): 2.677 ----- ----- 2.051 ----- 0.584 RESID 55 (S): ----- 0.122 ----- 0.882 -0.697 ----- RESID 56 (I): 3.271 0.554 ----- 1.814 1.848 0.778 RESID 57 (R): -0.099 -0.108 ----- 1.956 0.711 0.459 RESID 58 (D): -0.156 -0.126 ----- 0.402 0.871 0.313 RESID 59 (G): -2.040 ----- ----- 0.533 ----- 0.350 RESID 60 (I): 1.365 0.577 ----- 1.529 0.509 0.782 RESID 61 (E): -0.768 0.059 ----- 0.870 -0.048 0.730 RESID 62 (K): -0.628 0.040 ----- -0.130 0.290 0.493 RESID 63 (G): -0.095 ----- ----- 1.555 ----- 0.112 RESID 64 (T): -2.041 0.116 ----- -2.263 -0.570 0.425 RESID 65 (Y): -1.766 0.153 ----- -0.867 3.665 -0.510 RESID 66 (A): -4.321 -0.382 ----- -0.461 0.286 0.358 RESID 67 (T): -4.400 -0.073 ----- -0.146 2.811 -0.037 RESID 68 (D): 0.220 -0.014 ----- -0.608 0.812 -0.083 RESID 69 (V): 1.566 -0.184 ----- -0.924 0.005 0.075 RESID 70 (D): 1.248 0.068 ----- 0.548 0.914 -0.403 RESID 71 (V): 0.075 -0.500 ----- 0.082 0.117 -1.070 RESID 72 (Q): -1.850 -0.112 ----- 1.442 1.506 -0.383 RESID 73 (N): -0.555 0.170 ----- -1.018 -0.632 1.006 RESID 74 (D): 3.447 0.471 ----- 0.342 -1.337 -0.341 RESID 75 (V): 2.614 -0.017 ----- 0.718 0.013 -0.083 RESID 76 (A): -0.914 -0.448 ----- ----- -0.198 0.205 RESID 77 (R): 1.193 ----- ----- 0.053 0.377 0.010 RESID 78 (M): 0.674 -0.522 ----- 1.016 1.196 0.241 RESID 79 (I): 4.678 -0.191 ----- 1.039 1.857 -0.453 RESID 80 (T): -0.103 0.301 ----- -0.084 0.386 0.463 RESID 81 (N): -0.318 -0.199 ----- -1.129 -1.089 0.835 RESID 82 (A): -3.131 -0.283 ----- -0.194 0.322 -1.002 RESID 83 (L): 0.661 -0.025 ----- -0.525 0.287 -0.417 RESID 84 (E): -0.890 0.124 ----- -1.417 0.499 0.038 RESID 85 (Y): -1.373 -0.282 ----- 1.121 1.226 0.437 RESID 86 (N): -3.597 0.189 ----- 0.614 1.651 -0.741 RESID 87 (A): -0.904 -0.301 ----- -0.562 0.836 1.316 RESID 88 (K): 0.841 -1.853 ----- 2.314 -1.943 0.840 RESID 89 (G): 5.699 ----- ----- 0.196 ----- -1.523 RESID 90 (S): 0.266 -0.367 ----- 2.158 2.029 0.432 RESID 91 (T): -1.991 -0.253 ----- 0.047 -0.792 0.219 RESID 92 (W): -0.644 -0.260 ----- 0.240 -0.202 -0.531 RESID 93 (Y): -0.373 -0.460 ----- 1.281 2.118 -0.699 RESID 94 (Q): -2.155 0.244 ----- -0.590 -0.190 0.685 RESID 95 (E): 1.552 0.226 ----- 0.274 -0.350 -0.152 RESID 96 (A): 0.141 -0.029 ----- 1.107 -0.562 0.093 RESID 97 (M): 0.560 0.161 ----- -1.364 -1.730 0.399 RESID 98 (S): 1.141 0.086 ----- 0.339 ----- -0.389 RESID 99 (F): 3.632 -0.233 ----- 1.526 -0.593 0.281 RESID 100 (R): 2.082 -0.064 ----- 0.298 -0.401 0.557 RESID 101 (K): 0.252 0.016 ----- -0.501 1.543 0.216 RESID 102 (T): -4.972 0.206 ----- 0.690 2.171 -0.291 RESID 103 (Y): -1.856 -0.017 ----- 0.778 -1.778 0.661 RESID 104 (L): 6.048 -0.577 ----- -0.561 -0.859 0.025 RESID 105 (D): 1.192 -0.074 ----- -0.075 -0.090 -0.360 RESID 106 (L): 4.254 -0.219 ----- 1.259 0.253 -0.062 RESID 107 (A): 6.977 -1.581 ----- 3.957 -2.634 0.811 RESID 108 (R): 1.861 -0.348 ----- 1.832 -0.758 -0.038 RESID 109 (Q): -0.767 -0.229 ----- -0.199 -0.044 0.217 RESID 110 (S): -1.048 -0.036 ----- 0.489 0.429 -0.784 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 102 Average Difference: -0.549 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 102 Average Difference: 0.092 +/- 0.494 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 107 Average Difference: -0.298 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 101 Average Difference: -0.204 +/- 1.682 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 102 Average Difference: -0.104 +/- 0.604 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 5.025 -0.546 RESID 2 (S): CA 58.201 58.201 57.462 0.739 RESID 2 (S): CB 63.944 63.944 64.961 -1.017 RESID 3 (K): N 122.735 122.735 120.009 2.726 RESID 3 (K): HA 4.302 4.302 4.392 -0.090 RESID 3 (K): CA 56.824 56.824 55.856 0.968 RESID 3 (K): CB 33.020 33.020 33.574 -0.554 RESID 3 (K): H 8.372 8.372 8.187 0.185 RESID 4 (N): N 120.046 120.046 116.356 3.690 RESID 4 (N): HA 4.649 4.649 4.485 0.164 RESID 4 (N): CA 53.347 53.347 53.944 -0.597 RESID 4 (N): CB 38.932 38.932 37.811 1.121 RESID 4 (N): H 8.602 8.602 8.759 -0.157 RESID 5 (E): N 121.760 121.760 116.880 4.880 RESID 5 (E): HA 4.242 4.242 4.208 0.034 RESID 5 (E): CA 56.936 56.936 57.654 -0.718 RESID 5 (E): CB 30.339 30.339 29.927 0.412 RESID 5 (E): H 8.438 8.438 8.400 0.038 RESID 6 (R): N 120.975 120.975 116.863 4.112 RESID 6 (R): HA 4.288 4.288 4.562 -0.274 RESID 6 (R): CA 56.283 56.283 55.510 0.773 RESID 6 (R): CB 30.593 30.593 33.196 -2.603 RESID 6 (R): H 8.356 8.356 7.685 0.671 RESID 7 (D): N 121.521 121.521 114.661 6.860 RESID 7 (D): HA 4.654 4.654 4.774 -0.120 RESID 7 (D): CA 54.654 54.654 54.956 -0.302 RESID 7 (D): CB 41.219 41.219 40.805 0.414 RESID 7 (D): H 8.388 8.388 8.517 -0.129 RESID 8 (T): N 113.888 113.888 112.934 0.954 RESID 8 (T): HA 4.436 4.436 4.519 -0.083 RESID 8 (T): CA 61.387 61.387 61.834 -0.447 RESID 8 (T): CB 69.623 69.623 68.973 0.650 RESID 8 (T): H 8.148 8.148 7.807 0.341 RESID 9 (S): N 117.862 117.862 114.248 3.614 RESID 9 (S): HA 4.482 4.482 4.722 -0.240 RESID 9 (S): CA 59.079 59.079 58.768 0.311 RESID 9 (S): CB 64.154 64.154 64.282 -0.128 RESID 9 (S): H 8.400 8.400 7.837 0.563 RESID 10 (F): N 124.125 124.125 119.971 4.154 RESID 10 (F): CA 55.526 55.526 57.242 -1.716 RESID 10 (F): CB 41.210 41.210 41.086 0.124 RESID 10 (F): H 8.319 8.319 8.122 0.197 RESID 11 (N): HA 4.617 4.617 4.874 -0.257 RESID 11 (N): CA 50.779 50.779 51.778 -0.999 RESID 11 (N): CB 37.108 37.108 38.664 -1.556 RESID 12 (K): N 125.928 125.928 127.530 -1.602 RESID 12 (K): HA 2.998 2.998 3.917 -0.919 RESID 12 (K): CA 60.936 60.936 59.767 1.169 RESID 12 (K): CB 32.665 32.665 32.569 0.096 RESID 12 (K): H 7.891 7.891 8.416 -0.525 RESID 13 (N): N 115.119 115.119 116.673 -1.554 RESID 13 (N): HA 4.298 4.298 4.441 -0.143 RESID 13 (N): CA 56.575 56.575 56.337 0.238 RESID 13 (N): CB 37.894 37.894 38.078 -0.184 RESID 13 (N): H 8.658 8.658 8.447 0.211 RESID 14 (G): N 108.366 108.366 107.625 0.741 RESID 14 (G): CA 47.721 47.721 47.203 0.519 RESID 14 (G): H 7.767 7.767 8.274 -0.507 RESID 15 (C): N 120.383 120.383 121.732 -1.349 RESID 15 (C): HA 4.231 4.231 4.341 -0.110 RESID 15 (C): CA 65.697 65.697 60.445 5.252 RESID 15 (C): CB 26.602 26.602 26.716 -0.115 RESID 15 (C): H 8.323 8.323 7.316 1.007 RESID 16 (L): N 120.420 120.420 122.249 -1.829 RESID 16 (L): HA 4.074 4.074 4.057 0.017 RESID 16 (L): CA 58.346 58.346 58.530 -0.184 RESID 16 (L): CB 41.010 41.010 41.956 -0.947 RESID 16 (L): H 8.126 8.126 8.200 -0.074 RESID 17 (V): N 123.733 123.733 118.816 4.917 RESID 17 (V): HA 3.647 3.647 3.684 -0.037 RESID 17 (V): CA 66.885 66.885 65.799 1.086 RESID 17 (V): CB 31.753 31.753 31.098 0.655 RESID 17 (V): H 8.360 8.360 8.070 0.290 RESID 18 (F): N 121.885 121.885 121.666 0.219 RESID 18 (F): HA 4.474 4.474 4.379 0.095 RESID 18 (F): CA 59.090 59.090 62.126 -3.035 RESID 18 (F): CB 39.585 39.585 39.166 0.419 RESID 18 (F): H 8.552 8.552 7.986 0.566 RESID 19 (V): N 116.866 116.866 116.523 0.343 RESID 19 (V): HA 3.264 3.264 3.370 -0.106 RESID 19 (V): CA 67.236 67.236 66.413 0.823 RESID 19 (V): CB 31.439 31.439 31.143 0.296 RESID 19 (V): H 8.150 8.150 8.423 -0.273 RESID 20 (S): N 116.718 116.718 117.110 -0.392 RESID 20 (S): HA 4.155 4.155 3.986 0.169 RESID 20 (S): CA 62.654 62.654 62.071 0.583 RESID 20 (S): H 8.154 8.154 8.190 -0.036 RESID 21 (R): N 122.066 122.066 121.685 0.381 RESID 21 (R): HA 4.197 4.197 4.004 0.193 RESID 21 (R): CA 58.669 58.669 57.783 0.886 RESID 21 (R): CB 29.901 29.901 28.995 0.906 RESID 21 (R): H 8.517 8.517 7.802 0.715 RESID 22 (L): N 120.129 120.129 121.103 -0.974 RESID 22 (L): HA 3.757 3.757 3.985 -0.228 RESID 22 (L): CA 57.837 57.837 58.700 -0.862 RESID 22 (L): CB 42.262 42.262 41.619 0.643 RESID 22 (L): H 7.962 7.962 7.783 0.179 RESID 23 (W): N 119.889 119.889 117.278 2.611 RESID 23 (W): HA 3.622 3.622 4.378 -0.756 RESID 23 (W): CA 61.889 61.889 59.673 2.216 RESID 23 (W): CB 28.090 28.090 28.637 -0.547 RESID 23 (W): H 8.846 8.846 8.118 0.728 RESID 24 (D): N 118.120 118.120 117.573 0.547 RESID 24 (D): HA 4.551 4.551 4.576 -0.025 RESID 24 (D): CA 56.694 56.694 56.959 -0.265 RESID 24 (D): CB 40.935 40.935 41.911 -0.976 RESID 24 (D): H 7.946 7.946 7.445 0.501 RESID 25 (L): N 120.219 120.219 118.658 1.561 RESID 25 (L): HA 4.169 4.169 3.787 0.382 RESID 25 (L): CA 56.130 56.130 56.540 -0.410 RESID 25 (L): CB 42.779 42.779 42.062 0.717 RESID 25 (L): H 7.779 7.779 8.109 -0.330 RESID 26 (D): N 118.912 118.912 119.422 -0.510 RESID 26 (D): HA 4.832 4.832 4.617 0.215 RESID 26 (D): CA 51.875 51.875 54.011 -2.136 RESID 26 (D): CB 39.658 39.658 39.944 -0.286 RESID 26 (D): H 7.576 7.576 7.881 -0.305 RESID 27 (K): N 126.220 126.220 123.270 2.950 RESID 27 (K): CA 58.093 58.093 57.987 0.106 RESID 27 (K): CB 32.293 32.293 32.687 -0.394 RESID 27 (K): H 7.874 7.874 8.185 -0.311 RESID 28 (L): HA 4.109 4.109 4.136 -0.027 RESID 28 (L): CA 55.009 55.009 55.731 -0.722 RESID 28 (L): CB 41.765 41.765 42.651 -0.886 RESID 29 (G): N 110.548 110.548 105.967 4.581 RESID 29 (G): CA 45.767 45.767 44.654 1.113 RESID 29 (G): H 7.291 7.291 8.042 -0.751 RESID 30 (M): N 121.581 121.581 118.456 3.125 RESID 30 (M): HA 3.665 3.665 3.902 -0.237 RESID 30 (M): CA 57.567 57.567 56.415 1.152 RESID 30 (M): CB 31.869 31.869 30.741 1.127 RESID 30 (M): H 8.457 8.457 8.211 0.246 RESID 31 (F): N 123.012 123.012 121.923 1.089 RESID 31 (F): HA 4.970 4.970 4.768 0.202 RESID 31 (F): CA 56.453 56.453 57.569 -1.116 RESID 31 (F): CB 39.376 39.376 39.819 -0.443 RESID 31 (F): H 10.538 10.538 8.863 1.675 RESID 32 (H): N 117.612 117.612 126.310 -8.698 RESID 32 (H): HA 3.708 3.708 4.446 -0.738 RESID 32 (H): CA 57.674 57.674 55.866 1.808 RESID 32 (H): CB 31.586 31.586 30.941 0.645 RESID 32 (H): H 6.500 6.500 8.663 -2.163 RESID 33 (H): N 114.240 114.240 119.960 -5.720 RESID 33 (H): CB 42.106 42.106 31.966 10.140 RESID 33 (H): H 8.256 8.256 7.787 0.469 RESID 34 (P): HA 4.334 4.334 4.586 -0.252 RESID 34 (P): CA 62.692 62.692 62.438 0.254 RESID 34 (P): CB 31.967 31.967 32.626 -0.659 RESID 35 (V): N 124.101 124.101 121.621 2.480 RESID 35 (V): HA 3.621 3.621 3.933 -0.312 RESID 35 (V): CA 62.897 62.897 62.099 0.798 RESID 35 (V): CB 32.334 32.334 32.254 0.080 RESID 35 (V): H 8.429 8.429 8.165 0.264 RESID 36 (S): N 122.295 122.295 123.234 -0.939 RESID 36 (S): HA 4.477 4.477 4.417 0.060 RESID 36 (S): CA 56.878 56.878 57.942 -1.064 RESID 36 (S): CB 63.981 63.981 63.824 0.157 RESID 36 (S): H 8.665 8.665 8.625 0.040 RESID 37 (A): N 130.225 130.225 130.581 -0.356 RESID 37 (A): HA 4.103 4.103 4.123 -0.020 RESID 37 (A): CA 53.958 53.958 54.229 -0.271 RESID 37 (A): CB 18.481 18.481 18.545 -0.064 RESID 37 (A): H 8.926 8.926 8.808 0.118 RESID 38 (E): N 115.484 115.484 117.635 -2.151 RESID 38 (E): HA 3.979 3.979 4.071 -0.092 RESID 38 (E): CA 58.258 58.258 58.809 -0.551 RESID 38 (E): CB 29.716 29.716 28.985 0.731 RESID 38 (E): H 7.994 7.994 8.712 -0.718 RESID 39 (E): N 118.196 118.196 117.975 0.221 RESID 39 (E): CA 57.582 57.582 57.359 0.223 RESID 39 (E): CB 30.764 30.764 31.221 -0.457 RESID 39 (E): H 7.381 7.381 7.646 -0.265 RESID 40 (L): N 118.767 118.767 121.148 -2.381 RESID 40 (L): CA 52.073 52.073 52.538 -0.466 RESID 40 (L): CB 39.898 39.898 42.444 -2.546 RESID 40 (L): H 7.585 7.585 7.856 -0.271 RESID 41 (P): HA 4.597 4.597 4.570 0.027 RESID 41 (P): CA 65.028 65.028 64.575 0.453 RESID 41 (P): CB 32.122 32.122 31.938 0.184 RESID 42 (D): N 114.709 114.709 116.009 -1.300 RESID 42 (D): HA 4.624 4.624 4.637 -0.013 RESID 42 (D): CA 53.883 53.883 52.437 1.446 RESID 42 (D): CB 40.776 40.776 39.747 1.029 RESID 42 (D): H 8.361 8.361 8.516 -0.155 RESID 43 (Y): N 124.466 124.466 119.775 4.691 RESID 43 (Y): HA 3.720 3.720 4.106 -0.386 RESID 43 (Y): CA 62.349 62.349 61.444 0.905 RESID 43 (Y): CB 39.263 39.263 36.672 2.591 RESID 43 (Y): H 7.871 7.871 7.862 0.009 RESID 44 (H): N 114.631 114.631 117.658 -3.027 RESID 44 (H): HA 4.427 4.427 3.940 0.487 RESID 44 (H): CA 58.183 58.183 58.818 -0.635 RESID 44 (H): CB 29.253 29.253 29.371 -0.118 RESID 44 (H): H 8.703 8.703 7.891 0.812 RESID 45 (T): N 113.031 113.031 113.377 -0.346 RESID 45 (T): HA 4.107 4.107 4.154 -0.047 RESID 45 (T): CA 63.732 63.732 64.438 -0.706 RESID 45 (T): CB 69.078 69.078 69.067 0.011 RESID 45 (T): H 7.446 7.446 7.773 -0.327 RESID 46 (V): N 120.501 120.501 119.697 0.804 RESID 46 (V): HA 3.906 3.906 4.023 -0.117 RESID 46 (V): CA 64.057 64.057 64.504 -0.447 RESID 46 (V): CB 33.782 33.782 32.880 0.902 RESID 46 (V): H 7.244 7.244 7.686 -0.442 RESID 47 (I): N 121.637 121.637 110.864 10.773 RESID 47 (I): HA 3.982 3.982 4.544 -0.562 RESID 47 (I): CA 57.437 57.437 61.062 -3.625 RESID 47 (I): CB 35.105 35.105 40.346 -5.241 RESID 47 (I): H 8.033 8.033 8.260 -0.227 RESID 48 (K): N 124.243 124.243 119.168 5.075 RESID 48 (K): HA 4.156 4.156 3.523 0.633 RESID 48 (K): CA 57.000 57.000 58.964 -1.964 RESID 48 (K): CB 32.759 32.759 31.079 1.680 RESID 48 (K): H 7.967 7.967 8.371 -0.404 RESID 49 (R): N 118.590 118.590 121.656 -3.066 RESID 49 (R): HA 4.754 4.754 4.713 0.041 RESID 49 (R): CA 53.323 53.323 53.747 -0.424 RESID 49 (R): CB 30.631 30.631 29.576 1.055 RESID 49 (R): H 8.246 8.246 8.075 0.171 RESID 50 (P): HA 4.126 4.126 4.556 -0.430 RESID 50 (P): CA 63.013 63.013 62.205 0.808 RESID 50 (P): CB 32.758 32.758 32.453 0.305 RESID 51 (V): N 120.644 120.644 118.721 1.923 RESID 51 (V): HA 4.327 4.327 4.375 -0.048 RESID 51 (V): CA 62.587 62.587 61.314 1.273 RESID 51 (V): CB 34.832 34.832 34.768 0.064 RESID 51 (V): H 8.260 8.260 8.174 0.086 RESID 52 (D): N 121.640 121.640 124.433 -2.793 RESID 52 (D): HA 4.831 4.831 4.773 0.058 RESID 52 (D): CA 53.352 53.352 52.920 0.432 RESID 52 (D): CB 44.185 44.185 44.219 -0.034 RESID 52 (D): H 7.311 7.311 8.007 -0.696 RESID 53 (L): N 117.277 117.277 117.339 -0.062 RESID 53 (L): HA 6.614 6.614 3.388 3.226 RESID 53 (L): CA 58.591 58.591 58.005 0.586 RESID 53 (L): CB 43.312 43.312 41.071 2.241 RESID 53 (L): H 9.198 9.198 7.995 1.203 RESID 54 (S): N 118.173 118.173 114.673 3.500 RESID 54 (S): CA 63.185 63.185 61.476 1.709 RESID 54 (S): H 8.602 8.602 7.923 0.679 RESID 55 (S): HA 4.308 4.308 4.182 0.126 RESID 55 (S): CA 61.996 61.996 62.393 -0.397 RESID 55 (S): CB 62.179 62.179 63.017 -0.839 RESID 56 (I): N 125.099 125.099 122.904 2.195 RESID 56 (I): HA 4.300 4.300 3.758 0.542 RESID 56 (I): CA 65.420 65.420 64.395 1.025 RESID 56 (I): CB 38.715 38.715 38.054 0.661 RESID 56 (I): H 8.219 8.219 7.825 0.394 RESID 57 (R): N 120.283 120.283 120.654 -0.371 RESID 57 (R): HA 3.810 3.810 3.939 -0.129 RESID 57 (R): CA 60.960 60.960 59.599 1.361 RESID 57 (R): CB 30.303 30.303 29.690 0.613 RESID 57 (R): H 8.444 8.444 8.338 0.106 RESID 58 (D): N 117.502 117.502 117.889 -0.387 RESID 58 (D): HA 4.365 4.365 4.485 -0.120 RESID 58 (D): CA 57.577 57.577 57.097 0.480 RESID 58 (D): CB 41.510 41.510 40.718 0.792 RESID 58 (D): H 8.278 8.278 8.381 -0.103 RESID 59 (G): N 106.787 106.787 108.702 -1.915 RESID 59 (G): CA 47.719 47.719 47.073 0.646 RESID 59 (G): H 8.211 8.211 8.055 0.156 RESID 60 (I): N 122.919 122.919 122.207 0.712 RESID 60 (I): HA 4.107 4.107 3.673 0.434 RESID 60 (I): CA 66.269 66.269 63.671 2.598 RESID 60 (I): CB 38.276 38.276 36.904 1.372 RESID 60 (I): H 8.754 8.754 8.016 0.738 RESID 61 (E): N 118.586 118.586 118.831 -0.245 RESID 61 (E): HA 4.053 4.053 4.082 -0.029 RESID 61 (E): CA 59.736 59.736 58.860 0.876 RESID 61 (E): CB 29.789 29.789 29.679 0.110 RESID 61 (E): H 8.312 8.312 7.572 0.740 RESID 62 (K): N 116.410 116.410 116.594 -0.184 RESID 62 (K): HA 4.265 4.265 4.311 -0.046 RESID 62 (K): CA 56.972 56.972 56.209 0.763 RESID 62 (K): CB 33.448 33.448 33.148 0.300 RESID 62 (K): H 8.386 8.386 7.836 0.550 RESID 63 (G): N 108.369 108.369 107.719 0.650 RESID 63 (G): CA 46.529 46.529 45.308 1.221 RESID 63 (G): H 7.794 7.794 8.030 -0.236 RESID 64 (T): N 112.951 112.951 115.546 -2.595 RESID 64 (T): HA 3.852 3.852 3.751 0.101 RESID 64 (T): CA 63.448 63.448 65.831 -2.383 RESID 64 (T): CB 68.247 68.247 68.905 -0.658 RESID 64 (T): H 8.541 8.541 7.992 0.549 RESID 65 (Y): N 118.411 118.411 119.497 -1.086 RESID 65 (Y): HA 4.500 4.500 4.329 0.171 RESID 65 (Y): CA 57.596 57.596 58.241 -0.645 RESID 65 (Y): CB 40.730 40.730 36.785 3.945 RESID 65 (Y): H 7.191 7.191 7.682 -0.491 RESID 66 (A): N 123.133 123.133 125.349 -2.216 RESID 66 (A): HA 3.917 3.917 4.093 -0.176 RESID 66 (A): CA 52.734 52.734 52.595 0.139 RESID 66 (A): CB 20.379 20.379 20.581 -0.202 RESID 66 (A): H 9.032 9.032 8.422 0.610 RESID 67 (T): N 103.589 103.589 107.383 -3.794 RESID 67 (T): HA 4.839 4.839 4.486 0.353 RESID 67 (T): CA 60.855 60.855 61.135 -0.280 RESID 67 (T): CB 73.682 73.682 70.718 2.964 RESID 67 (T): H 7.363 7.363 7.198 0.165 RESID 68 (D): N 122.642 122.642 121.820 0.822 RESID 68 (D): HA 4.411 4.411 4.302 0.109 RESID 68 (D): CA 57.405 57.405 57.634 -0.229 RESID 68 (D): CB 41.087 41.087 40.810 0.277 RESID 68 (D): H 8.856 8.856 8.760 0.096 RESID 69 (V): N 120.437 120.437 119.410 1.027 RESID 69 (V): HA 3.475 3.475 3.650 -0.175 RESID 69 (V): CA 66.100 66.100 66.609 -0.508 RESID 69 (V): CB 31.814 31.814 31.655 0.159 RESID 69 (V): H 7.926 7.926 7.880 0.046 RESID 70 (D): N 120.353 120.353 119.106 1.247 RESID 70 (D): HA 4.503 4.503 4.397 0.106 RESID 70 (D): CA 58.077 58.077 57.484 0.593 RESID 70 (D): CB 41.656 41.656 40.643 1.013 RESID 70 (D): H 7.752 7.752 8.276 -0.524 RESID 71 (V): N 120.008 120.008 120.065 -0.057 RESID 71 (V): HA 3.011 3.011 3.657 -0.646 RESID 71 (V): CA 66.773 66.773 66.626 0.146 RESID 71 (V): CB 31.227 31.227 31.067 0.160 RESID 71 (V): H 6.981 6.981 7.964 -0.983 RESID 72 (Q): N 118.564 118.564 120.082 -1.518 RESID 72 (Q): HA 3.824 3.824 3.971 -0.147 RESID 72 (Q): CA 60.831 60.831 59.162 1.669 RESID 72 (Q): CB 29.890 29.890 28.143 1.747 RESID 72 (Q): H 7.853 7.853 8.262 -0.409 RESID 73 (N): N 117.665 117.665 118.332 -0.667 RESID 73 (N): HA 4.595 4.595 4.462 0.133 RESID 73 (N): CA 55.341 55.341 56.245 -0.904 RESID 73 (N): CB 37.472 37.472 38.244 -0.772 RESID 73 (N): H 9.084 9.084 8.097 0.987 RESID 74 (D): N 124.148 124.148 120.928 3.220 RESID 74 (D): HA 4.845 4.845 4.408 0.437 RESID 74 (D): CA 57.394 57.394 57.385 0.009 RESID 74 (D): CB 39.400 39.400 40.976 -1.576 RESID 74 (D): H 7.745 7.745 8.097 -0.352 RESID 75 (V): N 121.980 121.980 116.468 5.512 RESID 75 (V): HA 3.258 3.258 3.642 -0.384 RESID 75 (V): CA 67.125 67.125 66.523 0.602 RESID 75 (V): CB 31.047 31.047 31.289 -0.242 RESID 75 (V): H 7.963 7.963 8.080 -0.117 RESID 76 (A): N 121.703 121.703 123.187 -1.484 RESID 76 (A): HA 3.449 3.449 3.958 -0.509 RESID 76 (A): CB 18.165 18.165 18.381 -0.216 RESID 76 (A): H 8.502 8.502 8.149 0.353 RESID 77 (R): N 119.928 119.928 118.365 1.563 RESID 77 (R): CA 58.957 58.957 59.167 -0.210 RESID 77 (R): CB 30.553 30.553 30.369 0.184 RESID 77 (R): H 7.919 7.919 7.980 -0.061 RESID 78 (M): N 120.866 120.866 118.454 2.412 RESID 78 (M): HA 3.692 3.692 4.250 -0.558 RESID 78 (M): CA 59.481 59.481 58.972 0.509 RESID 78 (M): CB 33.917 33.917 32.659 1.258 RESID 78 (M): H 8.166 8.166 8.005 0.161 RESID 79 (I): N 120.889 120.889 116.169 4.720 RESID 79 (I): HA 3.455 3.455 3.675 -0.220 RESID 79 (I): CA 66.144 66.144 64.963 1.181 RESID 79 (I): CB 38.638 38.638 36.981 1.657 RESID 79 (I): H 7.837 7.837 8.289 -0.452 RESID 80 (T): N 117.486 117.486 115.224 2.262 RESID 80 (T): HA 4.222 4.222 3.968 0.254 RESID 80 (T): CA 67.350 67.350 66.654 0.695 RESID 80 (T): CB 68.820 68.820 68.715 0.105 RESID 80 (T): H 8.586 8.586 8.134 0.452 RESID 81 (N): N 119.977 119.977 120.485 -0.508 RESID 81 (N): HA 4.285 4.285 4.494 -0.209 RESID 81 (N): CA 55.398 55.398 56.196 -0.798 RESID 81 (N): CB 37.743 37.743 38.079 -0.336 RESID 81 (N): H 8.997 8.997 8.150 0.847 RESID 82 (A): N 120.346 120.346 122.807 -2.461 RESID 82 (A): HA 3.892 3.892 4.314 -0.422 RESID 82 (A): CA 55.178 55.178 54.949 0.229 RESID 82 (A): CB 18.984 18.984 18.462 0.522 RESID 82 (A): H 7.204 7.204 8.098 -0.894 RESID 83 (L): N 119.805 119.805 119.496 0.309 RESID 83 (L): HA 4.173 4.173 4.007 0.166 RESID 83 (L): CA 56.799 56.799 58.175 -1.376 RESID 83 (L): CB 41.423 41.423 42.104 -0.681 RESID 83 (L): H 7.918 7.918 8.150 -0.232 RESID 84 (E): N 117.889 117.889 119.194 -1.305 RESID 84 (E): HA 4.210 4.210 4.164 0.046 RESID 84 (E): CA 57.965 57.965 59.341 -1.376 RESID 84 (E): CB 30.087 30.087 29.517 0.570 RESID 84 (E): H 8.031 8.031 8.089 -0.058 RESID 85 (Y): N 116.330 116.330 119.034 -2.704 RESID 85 (Y): HA 4.181 4.181 4.585 -0.404 RESID 85 (Y): CA 61.138 61.138 59.384 1.754 RESID 85 (Y): CB 40.665 40.665 39.224 1.441 RESID 85 (Y): H 8.179 8.179 7.898 0.281 RESID 86 (N): N 113.714 113.714 117.439 -3.725 RESID 86 (N): HA 4.457 4.457 4.744 -0.287 RESID 86 (N): CA 53.712 53.712 54.860 -1.148 RESID 86 (N): CB 41.230 41.230 38.967 2.263 RESID 86 (N): H 7.411 7.411 7.984 -0.573 RESID 87 (A): N 122.163 122.163 121.847 0.316 RESID 87 (A): HA 4.080 4.080 4.236 -0.156 RESID 87 (A): CA 51.768 51.768 53.065 -1.297 RESID 87 (A): CB 19.004 19.004 17.699 1.305 RESID 87 (A): H 8.665 8.665 7.578 1.087 RESID 88 (K): N 124.465 124.465 125.133 -0.668 RESID 88 (K): HA 2.170 2.170 4.389 -2.219 RESID 88 (K): CA 58.137 58.137 56.657 1.480 RESID 88 (K): CB 31.508 31.508 33.871 -2.363 RESID 88 (K): H 8.604 8.604 8.151 0.453 RESID 89 (G): N 111.214 111.214 109.091 2.123 RESID 89 (G): CA 45.256 45.256 45.918 -0.662 RESID 89 (G): H 6.965 6.965 8.509 -1.544 RESID 90 (S): N 116.153 116.153 114.964 1.189 RESID 90 (S): HA 4.524 4.524 4.463 0.061 RESID 90 (S): CA 58.340 58.340 58.770 -0.430 RESID 90 (S): CB 66.082 66.082 62.564 3.518 RESID 90 (S): H 8.005 8.005 8.154 -0.149 RESID 91 (T): N 117.085 117.085 119.611 -2.526 RESID 91 (T): HA 3.892 3.892 4.242 -0.350 RESID 91 (T): CA 65.645 65.645 66.281 -0.637 RESID 91 (T): CB 67.919 67.919 68.811 -0.892 RESID 91 (T): H 8.945 8.945 8.398 0.547 RESID 92 (W): N 121.387 121.387 122.021 -0.634 RESID 92 (W): HA 4.266 4.266 4.386 -0.120 RESID 92 (W): CA 60.153 60.153 60.775 -0.622 RESID 92 (W): CB 28.800 28.800 28.997 -0.197 RESID 92 (W): H 7.834 7.834 8.395 -0.561 RESID 93 (Y): N 120.162 120.162 118.886 1.276 RESID 93 (Y): HA 3.729 3.729 4.080 -0.351 RESID 93 (Y): CA 62.268 62.268 61.373 0.895 RESID 93 (Y): CB 40.168 40.168 38.010 2.158 RESID 93 (Y): H 7.640 7.640 8.415 -0.775 RESID 94 (Q): N 116.090 116.090 117.900 -1.810 RESID 94 (Q): HA 4.031 4.031 3.779 0.252 RESID 94 (Q): CA 59.147 59.147 59.209 -0.062 RESID 94 (Q): CB 28.710 28.710 28.206 0.504 RESID 94 (Q): H 8.427 8.427 8.111 0.316 RESID 95 (E): N 120.712 120.712 120.470 0.242 RESID 95 (E): HA 4.253 4.253 3.947 0.306 RESID 95 (E): CA 59.384 59.384 59.424 -0.040 RESID 95 (E): CB 28.593 28.593 29.397 -0.804 RESID 95 (E): H 8.154 8.154 8.167 -0.013 RESID 96 (A): N 122.972 122.972 121.789 1.183 RESID 96 (A): HA 4.071 4.071 3.938 0.133 RESID 96 (A): CA 56.126 56.126 54.932 1.194 RESID 96 (A): CB 17.660 17.660 18.069 -0.409 RESID 96 (A): H 8.293 8.293 7.985 0.308 RESID 97 (M): N 118.331 118.331 117.862 0.469 RESID 97 (M): HA 4.285 4.285 4.080 0.205 RESID 97 (M): CA 57.400 57.400 58.573 -1.173 RESID 97 (M): CB 30.752 30.752 32.321 -1.569 RESID 97 (M): H 8.601 8.601 8.127 0.474 RESID 98 (S): N 116.634 116.634 115.609 1.025 RESID 98 (S): HA 4.311 4.311 4.212 0.099 RESID 98 (S): CA 62.132 62.132 61.649 0.483 RESID 98 (S): H 7.942 7.942 8.329 -0.387 RESID 99 (F): N 123.747 123.747 120.751 2.996 RESID 99 (F): HA 4.128 4.128 4.337 -0.209 RESID 99 (F): CA 61.828 61.828 60.349 1.479 RESID 99 (F): CB 38.295 38.295 38.896 -0.601 RESID 99 (F): H 8.679 8.679 8.298 0.381 RESID 100 (R): N 121.985 121.985 119.858 2.127 RESID 100 (R): HA 4.119 4.119 4.191 -0.072 RESID 100 (R): CA 59.997 59.997 58.894 1.103 RESID 100 (R): CB 29.728 29.728 29.718 0.010 RESID 100 (R): H 8.862 8.862 8.210 0.652 RESID 101 (K): N 115.069 115.069 117.174 -2.105 RESID 101 (K): HA 4.250 4.250 4.195 0.055 RESID 101 (K): CA 58.261 58.261 58.726 -0.465 RESID 101 (K): CB 33.434 33.434 32.127 1.307 RESID 101 (K): H 7.666 7.666 7.499 0.167 RESID 102 (T): N 108.543 108.543 112.635 -4.092 RESID 102 (T): HA 4.633 4.633 4.487 0.146 RESID 102 (T): CA 62.886 62.886 62.052 0.834 RESID 102 (T): CB 71.786 71.786 69.845 1.941 RESID 102 (T): H 7.559 7.559 7.524 0.035 RESID 103 (Y): N 122.299 122.299 123.920 -1.621 RESID 103 (Y): HA 4.169 4.169 4.161 0.008 RESID 103 (Y): CA 62.414 62.414 61.731 0.683 RESID 103 (Y): CB 36.681 36.681 38.548 -1.867 RESID 103 (Y): H 8.795 8.795 8.179 0.616 RESID 104 (L): N 121.843 121.843 115.758 6.085 RESID 104 (L): HA 3.644 3.644 4.243 -0.599 RESID 104 (L): CA 57.552 57.552 57.833 -0.281 RESID 104 (L): CB 40.322 40.322 41.495 -1.173 RESID 104 (L): H 7.528 7.528 7.409 0.119 RESID 105 (D): N 121.854 121.854 119.199 2.655 RESID 105 (D): HA 4.330 4.330 4.420 -0.090 RESID 105 (D): CA 57.395 57.395 57.162 0.233 RESID 105 (D): CB 40.579 40.579 41.136 -0.557 RESID 105 (D): H 7.788 7.788 7.881 -0.093 RESID 106 (L): N 119.721 119.721 119.206 0.515 RESID 106 (L): HA 3.982 3.982 4.231 -0.249 RESID 106 (L): CA 57.700 57.700 56.741 0.959 RESID 106 (L): CB 41.721 41.721 41.824 -0.103 RESID 106 (L): H 7.900 7.900 7.970 -0.070 RESID 107 (A): N 125.543 125.543 118.171 7.372 RESID 107 (A): HA 3.016 3.016 4.403 -1.387 RESID 107 (A): CA 55.647 55.647 51.935 3.712 RESID 107 (A): CB 17.073 17.073 17.649 -0.576 RESID 107 (A): H 8.317 8.317 7.587 0.730 RESID 108 (R): N 120.270 120.270 119.016 1.254 RESID 108 (R): HA 3.954 3.954 4.312 -0.358 RESID 108 (R): CA 59.464 59.464 57.145 2.319 RESID 108 (R): CB 29.618 29.618 31.070 -1.452 RESID 108 (R): H 7.682 7.682 7.726 -0.044 RESID 109 (Q): N 119.528 119.528 121.522 -1.994 RESID 109 (Q): HA 3.979 3.979 4.189 -0.210 RESID 109 (Q): CA 58.464 58.464 58.471 -0.007 RESID 109 (Q): CB 28.978 28.978 28.857 0.121 RESID 109 (Q): H 8.455 8.455 8.057 0.398 RESID 110 (S): N 113.069 113.069 113.881 -0.812 RESID 110 (S): HA 4.335 4.335 4.461 -0.126 RESID 110 (S): CA 59.317 59.317 58.191 1.126 RESID 110 (S): CB 64.083 64.083 63.197 0.886 RESID 110 (S): H 7.394 7.394 8.246 -0.852 N HA C CA CB H RESID 3 (K): 2.726 -0.090 ----- 0.968 -0.554 0.185 RESID 4 (N): 3.690 0.164 ----- -0.597 1.121 -0.157 RESID 5 (E): 4.880 0.034 ----- -0.718 0.412 0.038 RESID 6 (R): 4.112 -0.274 ----- 0.773 -2.603 0.671 RESID 7 (D): 6.860 -0.120 ----- -0.302 0.414 -0.129 RESID 8 (T): 0.954 -0.083 ----- -0.447 0.650 0.341 RESID 9 (S): 3.614 -0.240 ----- 0.311 -0.128 0.563 RESID 10 (F): 4.154 ----- ----- -1.716 0.124 0.197 RESID 11 (N): ----- -0.257 ----- -0.999 -1.556 ----- RESID 12 (K): -1.602 -0.919 ----- 1.169 0.096 -0.525 RESID 13 (N): -1.554 -0.143 ----- 0.238 -0.184 0.211 RESID 14 (G): 0.741 ----- ----- 0.519 ----- -0.507 RESID 15 (C): -1.349 -0.110 ----- 5.252 -0.115 1.007 RESID 16 (L): -1.829 0.017 ----- -0.184 -0.947 -0.074 RESID 17 (V): 4.917 -0.037 ----- 1.086 0.655 0.290 RESID 18 (F): 0.219 0.095 ----- -3.035 0.419 0.566 RESID 19 (V): 0.343 -0.106 ----- 0.823 0.296 -0.273 RESID 20 (S): -0.392 0.169 ----- 0.583 ----- -0.036 RESID 21 (R): 0.381 0.193 ----- 0.886 0.906 0.715 RESID 22 (L): -0.974 -0.228 ----- -0.862 0.643 0.179 RESID 23 (W): 2.611 -0.756 ----- 2.216 -0.547 0.728 RESID 24 (D): 0.547 -0.025 ----- -0.265 -0.976 0.501 RESID 25 (L): 1.561 0.382 ----- -0.410 0.717 -0.330 RESID 26 (D): -0.510 0.215 ----- -2.136 -0.286 -0.305 RESID 27 (K): 2.950 ----- ----- 0.106 -0.394 -0.311 RESID 28 (L): ----- -0.027 ----- -0.722 -0.886 ----- RESID 29 (G): 4.581 ----- ----- 1.113 ----- -0.751 RESID 30 (M): 3.125 -0.237 ----- 1.152 1.127 0.246 RESID 31 (F): 1.089 0.202 ----- -1.116 -0.443 1.675 RESID 32 (H): -8.698 -0.738 ----- 1.808 0.645 -2.163 RESID 33 (H): -5.720 ----- ----- ----- 10.140 0.469 RESID 34 (P): ----- -0.252 ----- 0.254 -0.659 ----- RESID 35 (V): 2.480 -0.312 ----- 0.798 0.080 0.264 RESID 36 (S): -0.939 0.060 ----- -1.064 0.157 0.040 RESID 37 (A): -0.356 -0.020 ----- -0.271 -0.064 0.118 RESID 38 (E): -2.151 -0.092 ----- -0.551 0.731 -0.718 RESID 39 (E): 0.221 ----- ----- 0.223 -0.457 -0.265 RESID 40 (L): -2.381 ----- ----- -0.466 -2.546 -0.271 RESID 41 (P): ----- 0.027 ----- 0.453 0.184 ----- RESID 42 (D): -1.300 -0.013 ----- 1.446 1.029 -0.155 RESID 43 (Y): 4.691 -0.386 ----- 0.905 2.591 0.009 RESID 44 (H): -3.027 0.487 ----- -0.635 -0.118 0.812 RESID 45 (T): -0.346 -0.047 ----- -0.706 0.011 -0.327 RESID 46 (V): 0.804 -0.117 ----- -0.447 0.902 -0.442 RESID 47 (I): 10.773 -0.562 ----- -3.625 -5.241 -0.227 RESID 48 (K): 5.075 0.633 ----- -1.964 1.680 -0.404 RESID 49 (R): -3.066 0.041 ----- -0.424 1.055 0.171 RESID 50 (P): ----- -0.430 ----- 0.808 0.305 ----- RESID 51 (V): 1.923 -0.048 ----- 1.273 0.064 0.086 RESID 52 (D): -2.793 0.058 ----- 0.432 -0.034 -0.696 RESID 53 (L): -0.062 3.226 ----- 0.586 2.241 1.203 RESID 54 (S): 3.500 ----- ----- 1.709 ----- 0.679 RESID 55 (S): ----- 0.126 ----- -0.397 -0.839 ----- RESID 56 (I): 2.195 0.542 ----- 1.025 0.661 0.394 RESID 57 (R): -0.371 -0.129 ----- 1.361 0.613 0.106 RESID 58 (D): -0.387 -0.120 ----- 0.480 0.792 -0.103 RESID 59 (G): -1.915 ----- ----- 0.646 ----- 0.156 RESID 60 (I): 0.712 0.434 ----- 2.598 1.372 0.738 RESID 61 (E): -0.245 -0.029 ----- 0.876 0.110 0.740 RESID 62 (K): -0.184 -0.046 ----- 0.763 0.300 0.550 RESID 63 (G): 0.650 ----- ----- 1.221 ----- -0.236 RESID 64 (T): -2.595 0.101 ----- -2.383 -0.658 0.549 RESID 65 (Y): -1.086 0.171 ----- -0.645 3.945 -0.491 RESID 66 (A): -2.216 -0.176 ----- 0.139 -0.202 0.610 RESID 67 (T): -3.794 0.353 ----- -0.280 2.964 0.165 RESID 68 (D): 0.822 0.109 ----- -0.229 0.277 0.096 RESID 69 (V): 1.027 -0.175 ----- -0.508 0.159 0.046 RESID 70 (D): 1.247 0.106 ----- 0.593 1.013 -0.524 RESID 71 (V): -0.057 -0.646 ----- 0.146 0.160 -0.983 RESID 72 (Q): -1.518 -0.147 ----- 1.669 1.747 -0.409 RESID 73 (N): -0.667 0.133 ----- -0.904 -0.772 0.987 RESID 74 (D): 3.220 0.437 ----- 0.009 -1.576 -0.352 RESID 75 (V): 5.512 -0.384 ----- 0.602 -0.242 -0.117 RESID 76 (A): -1.484 -0.509 ----- ----- -0.216 0.353 RESID 77 (R): 1.563 ----- ----- -0.210 0.184 -0.061 RESID 78 (M): 2.412 -0.558 ----- 0.509 1.258 0.161 RESID 79 (I): 4.720 -0.220 ----- 1.181 1.657 -0.452 RESID 80 (T): 2.262 0.254 ----- 0.695 0.105 0.452 RESID 81 (N): -0.508 -0.209 ----- -0.798 -0.336 0.847 RESID 82 (A): -2.461 -0.422 ----- 0.229 0.522 -0.894 RESID 83 (L): 0.309 0.166 ----- -1.376 -0.681 -0.232 RESID 84 (E): -1.305 0.046 ----- -1.376 0.570 -0.058 RESID 85 (Y): -2.704 -0.404 ----- 1.754 1.441 0.281 RESID 86 (N): -3.725 -0.287 ----- -1.148 2.263 -0.573 RESID 87 (A): 0.316 -0.156 ----- -1.297 1.305 1.087 RESID 88 (K): -0.668 -2.219 ----- 1.480 -2.363 0.453 RESID 89 (G): 2.123 ----- ----- -0.662 ----- -1.544 RESID 90 (S): 1.189 0.061 ----- -0.430 3.518 -0.149 RESID 91 (T): -2.526 -0.350 ----- -0.637 -0.892 0.547 RESID 92 (W): -0.634 -0.120 ----- -0.622 -0.197 -0.561 RESID 93 (Y): 1.276 -0.351 ----- 0.895 2.158 -0.775 RESID 94 (Q): -1.810 0.252 ----- -0.062 0.504 0.316 RESID 95 (E): 0.242 0.306 ----- -0.040 -0.804 -0.013 RESID 96 (A): 1.183 0.133 ----- 1.194 -0.409 0.308 RESID 97 (M): 0.469 0.205 ----- -1.173 -1.569 0.474 RESID 98 (S): 1.025 0.099 ----- 0.483 ----- -0.387 RESID 99 (F): 2.996 -0.209 ----- 1.479 -0.601 0.381 RESID 100 (R): 2.127 -0.072 ----- 1.103 0.010 0.652 RESID 101 (K): -2.105 0.055 ----- -0.465 1.307 0.167 RESID 102 (T): -4.092 0.146 ----- 0.834 1.941 0.035 RESID 103 (Y): -1.621 0.008 ----- 0.683 -1.867 0.616 RESID 104 (L): 6.085 -0.599 ----- -0.281 -1.173 0.119 RESID 105 (D): 2.655 -0.090 ----- 0.233 -0.557 -0.093 RESID 106 (L): 0.515 -0.249 ----- 0.959 -0.103 -0.070 RESID 107 (A): 7.372 -1.387 ----- 3.712 -0.576 0.730 RESID 108 (R): 1.254 -0.358 ----- 2.319 -1.452 -0.044 RESID 109 (Q): -1.994 -0.210 ----- -0.007 0.121 0.398 RESID 110 (S): -0.812 -0.126 ----- 1.126 0.886 -0.852 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 102 Average Difference: -0.573 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 102 Average Difference: 0.075 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 107 Average Difference: -0.206 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 101 Average Difference: -0.252 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 102 Average Difference: -0.063 +/- 0.569 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.751 -0.272 RESID 2 (S): CA 58.201 58.201 57.614 0.587 RESID 2 (S): CB 63.944 63.944 64.959 -1.015 RESID 3 (K): N 122.735 122.735 121.357 1.378 RESID 3 (K): HA 4.302 4.302 4.515 -0.213 RESID 3 (K): CA 56.824 56.824 56.111 0.713 RESID 3 (K): CB 33.020 33.020 34.197 -1.177 RESID 3 (K): H 8.372 8.372 8.297 0.075 RESID 4 (N): N 120.046 120.046 121.744 -1.698 RESID 4 (N): HA 4.649 4.649 4.753 -0.104 RESID 4 (N): CA 53.347 53.347 53.038 0.309 RESID 4 (N): CB 38.932 38.932 39.543 -0.611 RESID 4 (N): H 8.602 8.602 8.756 -0.154 RESID 5 (E): N 121.760 121.760 123.372 -1.612 RESID 5 (E): HA 4.242 4.242 4.110 0.132 RESID 5 (E): CA 56.936 56.936 58.235 -1.299 RESID 5 (E): CB 30.339 30.339 30.271 0.068 RESID 5 (E): H 8.438 8.438 8.788 -0.350 RESID 6 (R): N 120.975 120.975 118.801 2.174 RESID 6 (R): HA 4.288 4.288 4.428 -0.140 RESID 6 (R): CA 56.283 56.283 56.257 0.026 RESID 6 (R): CB 30.593 30.593 31.525 -0.932 RESID 6 (R): H 8.356 8.356 7.784 0.573 RESID 7 (D): N 121.521 121.521 115.348 6.173 RESID 7 (D): HA 4.654 4.654 4.675 -0.021 RESID 7 (D): CA 54.654 54.654 53.979 0.675 RESID 7 (D): CB 41.219 41.219 41.474 -0.255 RESID 7 (D): H 8.388 8.388 8.322 0.066 RESID 8 (T): N 113.888 113.888 113.531 0.357 RESID 8 (T): HA 4.436 4.436 4.505 -0.069 RESID 8 (T): CA 61.387 61.387 62.388 -1.001 RESID 8 (T): CB 69.623 69.623 68.937 0.686 RESID 8 (T): H 8.148 8.148 7.643 0.505 RESID 9 (S): N 117.862 117.862 116.958 0.904 RESID 9 (S): HA 4.482 4.482 4.455 0.027 RESID 9 (S): CA 59.079 59.079 58.727 0.352 RESID 9 (S): CB 64.154 64.154 63.899 0.255 RESID 9 (S): H 8.400 8.400 7.722 0.678 RESID 10 (F): N 124.125 124.125 121.112 3.013 RESID 10 (F): CA 55.526 55.526 56.569 -1.043 RESID 10 (F): CB 41.210 41.210 39.416 1.794 RESID 10 (F): H 8.319 8.319 7.758 0.561 RESID 11 (N): HA 4.617 4.617 4.778 -0.161 RESID 11 (N): CA 50.779 50.779 51.616 -0.837 RESID 11 (N): CB 37.108 37.108 39.867 -2.759 RESID 12 (K): N 125.928 125.928 127.199 -1.271 RESID 12 (K): HA 2.998 2.998 4.000 -1.002 RESID 12 (K): CA 60.936 60.936 59.166 1.770 RESID 12 (K): CB 32.665 32.665 32.009 0.656 RESID 12 (K): H 7.891 7.891 8.817 -0.926 RESID 13 (N): N 115.119 115.119 118.731 -3.612 RESID 13 (N): HA 4.298 4.298 4.442 -0.144 RESID 13 (N): CA 56.575 56.575 56.477 0.098 RESID 13 (N): CB 37.894 37.894 38.163 -0.268 RESID 13 (N): H 8.658 8.658 7.935 0.723 RESID 14 (G): N 108.366 108.366 107.281 1.085 RESID 14 (G): CA 47.721 47.721 47.551 0.170 RESID 14 (G): H 7.767 7.767 8.127 -0.360 RESID 15 (C): N 120.383 120.383 120.542 -0.159 RESID 15 (C): HA 4.231 4.231 4.217 0.014 RESID 15 (C): CA 65.697 65.697 63.351 2.346 RESID 15 (C): CB 26.602 26.602 27.592 -0.990 RESID 15 (C): H 8.323 8.323 7.444 0.879 RESID 16 (L): N 120.420 120.420 122.543 -2.123 RESID 16 (L): HA 4.074 4.074 4.040 0.034 RESID 16 (L): CA 58.346 58.346 58.382 -0.036 RESID 16 (L): CB 41.010 41.010 41.878 -0.868 RESID 16 (L): H 8.126 8.126 8.000 0.126 RESID 17 (V): N 123.733 123.733 116.638 7.095 RESID 17 (V): HA 3.647 3.647 3.623 0.024 RESID 17 (V): CA 66.885 66.885 66.240 0.645 RESID 17 (V): CB 31.753 31.753 30.919 0.834 RESID 17 (V): H 8.360 8.360 8.149 0.211 RESID 18 (F): N 121.885 121.885 122.466 -0.581 RESID 18 (F): HA 4.474 4.474 4.308 0.166 RESID 18 (F): CA 59.090 59.090 61.469 -2.379 RESID 18 (F): CB 39.585 39.585 38.722 0.862 RESID 18 (F): H 8.552 8.552 7.869 0.683 RESID 19 (V): N 116.866 116.866 118.202 -1.336 RESID 19 (V): HA 3.264 3.264 3.299 -0.035 RESID 19 (V): CA 67.236 67.236 66.201 1.036 RESID 19 (V): CB 31.439 31.439 30.608 0.831 RESID 19 (V): H 8.150 8.150 8.240 -0.090 RESID 20 (S): N 116.718 116.718 115.598 1.120 RESID 20 (S): HA 4.155 4.155 4.015 0.140 RESID 20 (S): CA 62.654 62.654 61.971 0.683 RESID 20 (S): H 8.154 8.154 7.983 0.171 RESID 21 (R): N 122.066 122.066 120.308 1.758 RESID 21 (R): HA 4.197 4.197 3.808 0.389 RESID 21 (R): CA 58.669 58.669 57.531 1.138 RESID 21 (R): CB 29.901 29.901 28.934 0.967 RESID 21 (R): H 8.517 8.517 7.791 0.726 RESID 22 (L): N 120.129 120.129 121.179 -1.050 RESID 22 (L): HA 3.757 3.757 4.039 -0.282 RESID 22 (L): CA 57.837 57.837 58.395 -0.558 RESID 22 (L): CB 42.262 42.262 41.705 0.557 RESID 22 (L): H 7.962 7.962 7.888 0.074 RESID 23 (W): N 119.889 119.889 116.497 3.392 RESID 23 (W): HA 3.622 3.622 4.439 -0.817 RESID 23 (W): CA 61.889 61.889 58.863 3.026 RESID 23 (W): CB 28.090 28.090 28.389 -0.299 RESID 23 (W): H 8.846 8.846 7.966 0.880 RESID 24 (D): N 118.120 118.120 117.585 0.535 RESID 24 (D): HA 4.551 4.551 4.500 0.051 RESID 24 (D): CA 56.694 56.694 56.550 0.144 RESID 24 (D): CB 40.935 40.935 41.608 -0.673 RESID 24 (D): H 7.946 7.946 7.298 0.648 RESID 25 (L): N 120.219 120.219 114.983 5.236 RESID 25 (L): HA 4.169 4.169 4.081 0.088 RESID 25 (L): CA 56.130 56.130 56.433 -0.303 RESID 25 (L): CB 42.779 42.779 42.015 0.764 RESID 25 (L): H 7.779 7.779 7.559 0.220 RESID 26 (D): N 118.912 118.912 119.378 -0.466 RESID 26 (D): HA 4.832 4.832 4.688 0.144 RESID 26 (D): CA 51.875 51.875 53.662 -1.787 RESID 26 (D): CB 39.658 39.658 39.961 -0.303 RESID 26 (D): H 7.576 7.576 7.955 -0.379 RESID 27 (K): N 126.220 126.220 123.990 2.230 RESID 27 (K): CA 58.093 58.093 58.305 -0.212 RESID 27 (K): CB 32.293 32.293 32.575 -0.282 RESID 27 (K): H 7.874 7.874 8.220 -0.346 RESID 28 (L): HA 4.109 4.109 4.163 -0.054 RESID 28 (L): CA 55.009 55.009 56.690 -1.681 RESID 28 (L): CB 41.765 41.765 42.355 -0.590 RESID 29 (G): N 110.548 110.548 105.981 4.567 RESID 29 (G): CA 45.767 45.767 45.355 0.412 RESID 29 (G): H 7.291 7.291 7.989 -0.698 RESID 30 (M): N 121.581 121.581 120.486 1.095 RESID 30 (M): HA 3.665 3.665 4.703 -1.038 RESID 30 (M): CA 57.567 57.567 54.819 2.748 RESID 30 (M): CB 31.869 31.869 32.972 -1.103 RESID 30 (M): H 8.457 8.457 7.881 0.576 RESID 31 (F): N 123.012 123.012 123.790 -0.778 RESID 31 (F): HA 4.970 4.970 4.686 0.284 RESID 31 (F): CA 56.453 56.453 57.096 -0.644 RESID 31 (F): CB 39.376 39.376 40.848 -1.472 RESID 31 (F): H 10.538 10.538 8.733 1.805 RESID 32 (H): N 117.612 117.612 120.451 -2.839 RESID 32 (H): HA 3.708 3.708 4.581 -0.873 RESID 32 (H): CA 57.674 57.674 55.336 2.338 RESID 32 (H): CB 31.586 31.586 29.341 2.245 RESID 32 (H): H 6.500 6.500 8.196 -1.696 RESID 33 (H): N 114.240 114.240 116.644 -2.404 RESID 33 (H): CB 42.106 42.106 30.366 11.740 RESID 33 (H): H 8.256 8.256 7.447 0.809 RESID 34 (P): HA 4.334 4.334 4.384 -0.050 RESID 34 (P): CA 62.692 62.692 62.551 0.141 RESID 34 (P): CB 31.967 31.967 32.540 -0.573 RESID 35 (V): N 124.101 124.101 120.423 3.678 RESID 35 (V): HA 3.621 3.621 3.806 -0.185 RESID 35 (V): CA 62.897 62.897 62.540 0.357 RESID 35 (V): CB 32.334 32.334 32.259 0.075 RESID 35 (V): H 8.429 8.429 7.951 0.478 RESID 36 (S): N 122.295 122.295 122.332 -0.037 RESID 36 (S): HA 4.477 4.477 4.393 0.084 RESID 36 (S): CA 56.878 56.878 57.634 -0.756 RESID 36 (S): CB 63.981 63.981 64.531 -0.550 RESID 36 (S): H 8.665 8.665 8.240 0.425 RESID 37 (A): N 130.225 130.225 128.474 1.751 RESID 37 (A): HA 4.103 4.103 4.053 0.050 RESID 37 (A): CA 53.958 53.958 54.186 -0.228 RESID 37 (A): CB 18.481 18.481 18.366 0.115 RESID 37 (A): H 8.926 8.926 8.635 0.291 RESID 38 (E): N 115.484 115.484 117.677 -2.193 RESID 38 (E): HA 3.979 3.979 4.071 -0.092 RESID 38 (E): CA 58.258 58.258 58.730 -0.472 RESID 38 (E): CB 29.716 29.716 28.603 1.113 RESID 38 (E): H 7.994 7.994 8.484 -0.490 RESID 39 (E): N 118.196 118.196 118.474 -0.278 RESID 39 (E): CA 57.582 57.582 57.019 0.563 RESID 39 (E): CB 30.764 30.764 31.073 -0.308 RESID 39 (E): H 7.381 7.381 7.602 -0.221 RESID 40 (L): N 118.767 118.767 121.340 -2.573 RESID 40 (L): CA 52.073 52.073 51.709 0.364 RESID 40 (L): CB 39.898 39.898 42.931 -3.033 RESID 40 (L): H 7.585 7.585 7.759 -0.174 RESID 41 (P): HA 4.597 4.597 4.541 0.056 RESID 41 (P): CA 65.028 65.028 64.990 0.038 RESID 41 (P): CB 32.122 32.122 31.830 0.292 RESID 42 (D): N 114.709 114.709 115.961 -1.252 RESID 42 (D): HA 4.624 4.624 4.653 -0.029 RESID 42 (D): CA 53.883 53.883 52.245 1.638 RESID 42 (D): CB 40.776 40.776 39.741 1.035 RESID 42 (D): H 8.361 8.361 8.584 -0.223 RESID 43 (Y): N 124.466 124.466 119.837 4.629 RESID 43 (Y): HA 3.720 3.720 4.081 -0.361 RESID 43 (Y): CA 62.349 62.349 61.313 1.036 RESID 43 (Y): CB 39.263 39.263 36.664 2.599 RESID 43 (Y): H 7.871 7.871 7.862 0.009 RESID 44 (H): N 114.631 114.631 117.586 -2.955 RESID 44 (H): HA 4.427 4.427 3.907 0.520 RESID 44 (H): CA 58.183 58.183 58.866 -0.683 RESID 44 (H): CB 29.253 29.253 29.452 -0.199 RESID 44 (H): H 8.703 8.703 8.013 0.690 RESID 45 (T): N 113.031 113.031 113.061 -0.030 RESID 45 (T): HA 4.107 4.107 4.180 -0.073 RESID 45 (T): CA 63.732 63.732 64.210 -0.478 RESID 45 (T): CB 69.078 69.078 69.087 -0.008 RESID 45 (T): H 7.446 7.446 7.790 -0.344 RESID 46 (V): N 120.501 120.501 119.914 0.587 RESID 46 (V): HA 3.906 3.906 4.065 -0.159 RESID 46 (V): CA 64.057 64.057 64.262 -0.205 RESID 46 (V): CB 33.782 33.782 32.987 0.795 RESID 46 (V): H 7.244 7.244 7.774 -0.530 RESID 47 (I): N 121.637 121.637 110.303 11.334 RESID 47 (I): HA 3.982 3.982 4.486 -0.504 RESID 47 (I): CA 57.437 57.437 60.921 -3.484 RESID 47 (I): CB 35.105 35.105 40.173 -5.068 RESID 47 (I): H 8.033 8.033 8.131 -0.098 RESID 48 (K): N 124.243 124.243 119.267 4.976 RESID 48 (K): HA 4.156 4.156 3.431 0.725 RESID 48 (K): CA 57.000 57.000 58.965 -1.965 RESID 48 (K): CB 32.759 32.759 30.971 1.788 RESID 48 (K): H 7.967 7.967 8.267 -0.300 RESID 49 (R): N 118.590 118.590 122.510 -3.920 RESID 49 (R): HA 4.754 4.754 4.732 0.022 RESID 49 (R): CA 53.323 53.323 53.329 -0.006 RESID 49 (R): CB 30.631 30.631 30.836 -0.205 RESID 49 (R): H 8.246 8.246 8.011 0.235 RESID 50 (P): HA 4.126 4.126 4.533 -0.407 RESID 50 (P): CA 63.013 63.013 62.378 0.635 RESID 50 (P): CB 32.758 32.758 32.434 0.324 RESID 51 (V): N 120.644 120.644 118.562 2.082 RESID 51 (V): HA 4.327 4.327 4.246 0.081 RESID 51 (V): CA 62.587 62.587 60.172 2.415 RESID 51 (V): CB 34.832 34.832 34.465 0.367 RESID 51 (V): H 8.260 8.260 8.009 0.251 RESID 52 (D): N 121.640 121.640 123.815 -2.175 RESID 52 (D): HA 4.831 4.831 4.847 -0.016 RESID 52 (D): CA 53.352 53.352 52.655 0.697 RESID 52 (D): CB 44.185 44.185 44.065 0.120 RESID 52 (D): H 7.311 7.311 8.076 -0.765 RESID 53 (L): N 117.277 117.277 121.201 -3.924 RESID 53 (L): HA 6.614 6.614 3.985 2.629 RESID 53 (L): CA 58.591 58.591 58.191 0.400 RESID 53 (L): CB 43.312 43.312 42.181 1.131 RESID 53 (L): H 9.198 9.198 8.695 0.503 RESID 54 (S): N 118.173 118.173 113.601 4.572 RESID 54 (S): CA 63.185 63.185 61.938 1.248 RESID 54 (S): H 8.602 8.602 8.428 0.174 RESID 55 (S): HA 4.308 4.308 4.154 0.154 RESID 55 (S): CA 61.996 61.996 62.011 -0.015 RESID 55 (S): CB 62.179 62.179 62.870 -0.691 RESID 56 (I): N 125.099 125.099 121.794 3.305 RESID 56 (I): HA 4.300 4.300 3.607 0.693 RESID 56 (I): CA 65.420 65.420 65.385 0.035 RESID 56 (I): CB 38.715 38.715 37.592 1.123 RESID 56 (I): H 8.219 8.219 7.149 1.070 RESID 57 (R): N 120.283 120.283 119.634 0.649 RESID 57 (R): HA 3.810 3.810 3.908 -0.098 RESID 57 (R): CA 60.960 60.960 58.775 2.185 RESID 57 (R): CB 30.303 30.303 29.521 0.782 RESID 57 (R): H 8.444 8.444 8.001 0.443 RESID 58 (D): N 117.502 117.502 118.284 -0.782 RESID 58 (D): HA 4.365 4.365 4.451 -0.086 RESID 58 (D): CA 57.577 57.577 57.238 0.339 RESID 58 (D): CB 41.510 41.510 40.863 0.647 RESID 58 (D): H 8.278 8.278 8.406 -0.128 RESID 59 (G): N 106.787 106.787 108.865 -2.078 RESID 59 (G): CA 47.719 47.719 47.001 0.718 RESID 59 (G): H 8.211 8.211 8.232 -0.021 RESID 60 (I): N 122.919 122.919 121.011 1.908 RESID 60 (I): HA 4.107 4.107 3.657 0.450 RESID 60 (I): CA 66.269 66.269 63.051 3.217 RESID 60 (I): CB 38.276 38.276 36.763 1.514 RESID 60 (I): H 8.754 8.754 8.003 0.751 RESID 61 (E): N 118.586 118.586 118.820 -0.234 RESID 61 (E): HA 4.053 4.053 4.020 0.033 RESID 61 (E): CA 59.736 59.736 58.701 1.035 RESID 61 (E): CB 29.789 29.789 29.582 0.207 RESID 61 (E): H 8.312 8.312 7.725 0.587 RESID 62 (K): N 116.410 116.410 116.367 0.043 RESID 62 (K): HA 4.265 4.265 4.264 0.001 RESID 62 (K): CA 56.972 56.972 56.124 0.848 RESID 62 (K): CB 33.448 33.448 33.154 0.294 RESID 62 (K): H 8.386 8.386 7.677 0.709 RESID 63 (G): N 108.369 108.369 108.026 0.343 RESID 63 (G): CA 46.529 46.529 45.096 1.433 RESID 63 (G): H 7.794 7.794 8.083 -0.289 RESID 64 (T): N 112.951 112.951 114.969 -2.018 RESID 64 (T): HA 3.852 3.852 3.842 0.010 RESID 64 (T): CA 63.448 63.448 66.515 -3.067 RESID 64 (T): CB 68.247 68.247 68.857 -0.610 RESID 64 (T): H 8.541 8.541 8.092 0.449 RESID 65 (Y): N 118.411 118.411 120.083 -1.672 RESID 65 (Y): HA 4.500 4.500 4.369 0.131 RESID 65 (Y): CA 57.596 57.596 58.551 -0.955 RESID 65 (Y): CB 40.730 40.730 36.679 4.051 RESID 65 (Y): H 7.191 7.191 7.910 -0.719 RESID 66 (A): N 123.133 123.133 127.466 -4.333 RESID 66 (A): HA 3.917 3.917 4.407 -0.490 RESID 66 (A): CA 52.734 52.734 52.825 -0.091 RESID 66 (A): CB 20.379 20.379 20.433 -0.054 RESID 66 (A): H 9.032 9.032 8.646 0.386 RESID 67 (T): N 103.589 103.589 108.417 -4.828 RESID 67 (T): HA 4.839 4.839 4.711 0.128 RESID 67 (T): CA 60.855 60.855 59.991 0.864 RESID 67 (T): CB 73.682 73.682 71.160 2.522 RESID 67 (T): H 7.363 7.363 7.554 -0.191 RESID 68 (D): N 122.642 122.642 121.816 0.826 RESID 68 (D): HA 4.411 4.411 4.275 0.136 RESID 68 (D): CA 57.405 57.405 56.817 0.588 RESID 68 (D): CB 41.087 41.087 40.019 1.068 RESID 68 (D): H 8.856 8.856 8.729 0.127 RESID 69 (V): N 120.437 120.437 119.998 0.439 RESID 69 (V): HA 3.475 3.475 3.732 -0.257 RESID 69 (V): CA 66.100 66.100 66.615 -0.515 RESID 69 (V): CB 31.814 31.814 31.531 0.283 RESID 69 (V): H 7.926 7.926 7.805 0.121 RESID 70 (D): N 120.353 120.353 119.266 1.087 RESID 70 (D): HA 4.503 4.503 4.503 0.000 RESID 70 (D): CA 58.077 58.077 57.580 0.497 RESID 70 (D): CB 41.656 41.656 40.500 1.156 RESID 70 (D): H 7.752 7.752 8.331 -0.579 RESID 71 (V): N 120.008 120.008 120.411 -0.403 RESID 71 (V): HA 3.011 3.011 3.784 -0.773 RESID 71 (V): CA 66.773 66.773 66.364 0.409 RESID 71 (V): CB 31.227 31.227 31.470 -0.243 RESID 71 (V): H 6.981 6.981 8.007 -1.026 RESID 72 (Q): N 118.564 118.564 119.928 -1.364 RESID 72 (Q): HA 3.824 3.824 3.989 -0.165 RESID 72 (Q): CA 60.831 60.831 58.601 2.230 RESID 72 (Q): CB 29.890 29.890 28.121 1.769 RESID 72 (Q): H 7.853 7.853 8.355 -0.502 RESID 73 (N): N 117.665 117.665 117.830 -0.165 RESID 73 (N): HA 4.595 4.595 4.461 0.134 RESID 73 (N): CA 55.341 55.341 56.306 -0.965 RESID 73 (N): CB 37.472 37.472 38.370 -0.897 RESID 73 (N): H 9.084 9.084 8.151 0.933 RESID 74 (D): N 124.148 124.148 120.902 3.246 RESID 74 (D): HA 4.845 4.845 4.478 0.367 RESID 74 (D): CA 57.394 57.394 57.276 0.118 RESID 74 (D): CB 39.400 39.400 41.085 -1.685 RESID 74 (D): H 7.745 7.745 8.151 -0.406 RESID 75 (V): N 121.980 121.980 120.218 1.762 RESID 75 (V): HA 3.258 3.258 3.611 -0.353 RESID 75 (V): CA 67.125 67.125 65.832 1.293 RESID 75 (V): CB 31.047 31.047 31.363 -0.316 RESID 75 (V): H 7.963 7.963 8.254 -0.291 RESID 76 (A): N 121.703 121.703 122.536 -0.833 RESID 76 (A): HA 3.449 3.449 3.832 -0.383 RESID 76 (A): CB 18.165 18.165 18.304 -0.139 RESID 76 (A): H 8.502 8.502 8.047 0.455 RESID 77 (R): N 119.928 119.928 117.996 1.932 RESID 77 (R): CA 58.957 58.957 58.861 0.096 RESID 77 (R): CB 30.553 30.553 30.088 0.465 RESID 77 (R): H 7.919 7.919 8.037 -0.118 RESID 78 (M): N 120.866 120.866 120.965 -0.099 RESID 78 (M): HA 3.692 3.692 4.483 -0.791 RESID 78 (M): CA 59.481 59.481 58.696 0.785 RESID 78 (M): CB 33.917 33.917 32.813 1.104 RESID 78 (M): H 8.166 8.166 8.100 0.066 RESID 79 (I): N 120.889 120.889 119.182 1.707 RESID 79 (I): HA 3.455 3.455 3.386 0.069 RESID 79 (I): CA 66.144 66.144 65.534 0.609 RESID 79 (I): CB 38.638 38.638 37.353 1.285 RESID 79 (I): H 7.837 7.837 8.183 -0.346 RESID 80 (T): N 117.486 117.486 116.305 1.181 RESID 80 (T): HA 4.222 4.222 3.894 0.328 RESID 80 (T): CA 67.350 67.350 68.166 -0.816 RESID 80 (T): CB 68.820 68.820 68.675 0.145 RESID 80 (T): H 8.586 8.586 8.086 0.500 RESID 81 (N): N 119.977 119.977 119.736 0.241 RESID 81 (N): HA 4.285 4.285 4.437 -0.152 RESID 81 (N): CA 55.398 55.398 56.504 -1.106 RESID 81 (N): CB 37.743 37.743 38.306 -0.563 RESID 81 (N): H 8.997 8.997 8.253 0.744 RESID 82 (A): N 120.346 120.346 122.705 -2.359 RESID 82 (A): HA 3.892 3.892 4.331 -0.439 RESID 82 (A): CA 55.178 55.178 54.764 0.414 RESID 82 (A): CB 18.984 18.984 18.569 0.415 RESID 82 (A): H 7.204 7.204 8.104 -0.900 RESID 83 (L): N 119.805 119.805 119.304 0.501 RESID 83 (L): HA 4.173 4.173 4.080 0.093 RESID 83 (L): CA 56.799 56.799 58.092 -1.293 RESID 83 (L): CB 41.423 41.423 41.621 -0.198 RESID 83 (L): H 7.918 7.918 8.007 -0.089 RESID 84 (E): N 117.889 117.889 119.396 -1.507 RESID 84 (E): HA 4.210 4.210 4.150 0.060 RESID 84 (E): CA 57.965 57.965 59.422 -1.457 RESID 84 (E): CB 30.087 30.087 29.482 0.605 RESID 84 (E): H 8.031 8.031 8.075 -0.044 RESID 85 (Y): N 116.330 116.330 117.742 -1.412 RESID 85 (Y): HA 4.181 4.181 4.528 -0.347 RESID 85 (Y): CA 61.138 61.138 59.394 1.744 RESID 85 (Y): CB 40.665 40.665 39.206 1.459 RESID 85 (Y): H 8.179 8.179 7.749 0.430 RESID 86 (N): N 113.714 113.714 116.962 -3.248 RESID 86 (N): HA 4.457 4.457 4.520 -0.063 RESID 86 (N): CA 53.712 53.712 54.729 -1.017 RESID 86 (N): CB 41.230 41.230 39.171 2.059 RESID 86 (N): H 7.411 7.411 7.800 -0.389 RESID 87 (A): N 122.163 122.163 122.361 -0.198 RESID 87 (A): HA 4.080 4.080 4.428 -0.348 RESID 87 (A): CA 51.768 51.768 52.950 -1.182 RESID 87 (A): CB 19.004 19.004 18.297 0.707 RESID 87 (A): H 8.665 8.665 7.450 1.215 RESID 88 (K): N 124.465 124.465 125.410 -0.945 RESID 88 (K): HA 2.170 2.170 4.353 -2.183 RESID 88 (K): CA 58.137 58.137 56.356 1.781 RESID 88 (K): CB 31.508 31.508 33.065 -1.557 RESID 88 (K): H 8.604 8.604 8.227 0.377 RESID 89 (G): N 111.214 111.214 112.818 -1.604 RESID 89 (G): CA 45.256 45.256 45.573 -0.317 RESID 89 (G): H 6.965 6.965 8.280 -1.315 RESID 90 (S): N 116.153 116.153 114.471 1.682 RESID 90 (S): HA 4.524 4.524 4.465 0.059 RESID 90 (S): CA 58.340 58.340 58.379 -0.039 RESID 90 (S): CB 66.082 66.082 63.020 3.062 RESID 90 (S): H 8.005 8.005 8.123 -0.118 RESID 91 (T): N 117.085 117.085 118.526 -1.441 RESID 91 (T): HA 3.892 3.892 4.272 -0.380 RESID 91 (T): CA 65.645 65.645 65.655 -0.010 RESID 91 (T): CB 67.919 67.919 68.931 -1.012 RESID 91 (T): H 8.945 8.945 8.618 0.327 RESID 92 (W): N 121.387 121.387 121.835 -0.448 RESID 92 (W): HA 4.266 4.266 4.401 -0.135 RESID 92 (W): CA 60.153 60.153 59.380 0.773 RESID 92 (W): CB 28.800 28.800 29.450 -0.650 RESID 92 (W): H 7.834 7.834 8.231 -0.397 RESID 93 (Y): N 120.162 120.162 120.134 0.028 RESID 93 (Y): HA 3.729 3.729 4.105 -0.376 RESID 93 (Y): CA 62.268 62.268 61.986 0.282 RESID 93 (Y): CB 40.168 40.168 38.402 1.766 RESID 93 (Y): H 7.640 7.640 7.811 -0.171 RESID 94 (Q): N 116.090 116.090 117.871 -1.781 RESID 94 (Q): HA 4.031 4.031 3.952 0.079 RESID 94 (Q): CA 59.147 59.147 59.166 -0.019 RESID 94 (Q): CB 28.710 28.710 28.633 0.077 RESID 94 (Q): H 8.427 8.427 7.875 0.552 RESID 95 (E): N 120.712 120.712 120.135 0.577 RESID 95 (E): HA 4.253 4.253 4.028 0.225 RESID 95 (E): CA 59.384 59.384 59.061 0.323 RESID 95 (E): CB 28.593 28.593 29.363 -0.770 RESID 95 (E): H 8.154 8.154 8.106 0.048 RESID 96 (A): N 122.972 122.972 121.822 1.150 RESID 96 (A): HA 4.071 4.071 4.081 -0.010 RESID 96 (A): CA 56.126 56.126 55.266 0.860 RESID 96 (A): CB 17.660 17.660 18.356 -0.696 RESID 96 (A): H 8.293 8.293 8.088 0.205 RESID 97 (M): N 118.331 118.331 117.571 0.760 RESID 97 (M): HA 4.285 4.285 4.047 0.238 RESID 97 (M): CA 57.400 57.400 58.509 -1.109 RESID 97 (M): CB 30.752 30.752 32.530 -1.778 RESID 97 (M): H 8.601 8.601 8.008 0.593 RESID 98 (S): N 116.634 116.634 115.336 1.298 RESID 98 (S): HA 4.311 4.311 4.152 0.159 RESID 98 (S): CA 62.132 62.132 61.582 0.550 RESID 98 (S): H 7.942 7.942 8.025 -0.083 RESID 99 (F): N 123.747 123.747 122.928 0.819 RESID 99 (F): HA 4.128 4.128 4.374 -0.246 RESID 99 (F): CA 61.828 61.828 60.794 1.034 RESID 99 (F): CB 38.295 38.295 38.995 -0.701 RESID 99 (F): H 8.679 8.679 8.242 0.437 RESID 100 (R): N 121.985 121.985 119.592 2.393 RESID 100 (R): HA 4.119 4.119 4.091 0.028 RESID 100 (R): CA 59.997 59.997 59.248 0.749 RESID 100 (R): CB 29.728 29.728 29.737 -0.009 RESID 100 (R): H 8.862 8.862 8.369 0.493 RESID 101 (K): N 115.069 115.069 116.301 -1.232 RESID 101 (K): HA 4.250 4.250 4.143 0.107 RESID 101 (K): CA 58.261 58.261 58.747 -0.486 RESID 101 (K): CB 33.434 33.434 32.402 1.032 RESID 101 (K): H 7.666 7.666 7.393 0.273 RESID 102 (T): N 108.543 108.543 111.908 -3.365 RESID 102 (T): HA 4.633 4.633 4.556 0.077 RESID 102 (T): CA 62.886 62.886 61.587 1.299 RESID 102 (T): CB 71.786 71.786 69.731 2.055 RESID 102 (T): H 7.559 7.559 7.972 -0.413 RESID 103 (Y): N 122.299 122.299 124.331 -2.032 RESID 103 (Y): HA 4.169 4.169 4.146 0.023 RESID 103 (Y): CA 62.414 62.414 61.694 0.720 RESID 103 (Y): CB 36.681 36.681 38.443 -1.762 RESID 103 (Y): H 8.795 8.795 8.199 0.596 RESID 104 (L): N 121.843 121.843 115.305 6.538 RESID 104 (L): HA 3.644 3.644 4.150 -0.506 RESID 104 (L): CA 57.552 57.552 57.667 -0.115 RESID 104 (L): CB 40.322 40.322 41.455 -1.133 RESID 104 (L): H 7.528 7.528 7.262 0.266 RESID 105 (D): N 121.854 121.854 119.832 2.022 RESID 105 (D): HA 4.330 4.330 4.417 -0.087 RESID 105 (D): CA 57.395 57.395 57.141 0.254 RESID 105 (D): CB 40.579 40.579 40.435 0.144 RESID 105 (D): H 7.788 7.788 8.009 -0.221 RESID 106 (L): N 119.721 119.721 118.284 1.437 RESID 106 (L): HA 3.982 3.982 4.114 -0.132 RESID 106 (L): CA 57.700 57.700 56.856 0.844 RESID 106 (L): CB 41.721 41.721 41.889 -0.168 RESID 106 (L): H 7.900 7.900 7.878 0.022 RESID 107 (A): N 125.543 125.543 117.295 8.248 RESID 107 (A): HA 3.016 3.016 4.560 -1.544 RESID 107 (A): CA 55.647 55.647 51.491 4.156 RESID 107 (A): CB 17.073 17.073 18.315 -1.242 RESID 107 (A): H 8.317 8.317 7.088 1.229 RESID 108 (R): N 120.270 120.270 116.693 3.577 RESID 108 (R): HA 3.954 3.954 4.292 -0.338 RESID 108 (R): CA 59.464 59.464 57.298 2.166 RESID 108 (R): CB 29.618 29.618 30.533 -0.915 RESID 108 (R): H 7.682 7.682 7.635 0.047 RESID 109 (Q): N 119.528 119.528 119.659 -0.131 RESID 109 (Q): HA 3.979 3.979 4.247 -0.268 RESID 109 (Q): CA 58.464 58.464 58.118 0.346 RESID 109 (Q): CB 28.978 28.978 29.267 -0.289 RESID 109 (Q): H 8.455 8.455 8.103 0.352 RESID 110 (S): N 113.069 113.069 112.639 0.430 RESID 110 (S): HA 4.335 4.335 4.519 -0.184 RESID 110 (S): CA 59.317 59.317 58.819 0.498 RESID 110 (S): CB 64.083 64.083 64.331 -0.248 RESID 110 (S): H 7.394 7.394 7.829 -0.435 N HA C CA CB H RESID 3 (K): 1.378 -0.213 ----- 0.713 -1.177 0.075 RESID 4 (N): -1.698 -0.104 ----- 0.309 -0.611 -0.154 RESID 5 (E): -1.612 0.132 ----- -1.299 0.068 -0.350 RESID 6 (R): 2.174 -0.140 ----- 0.026 -0.932 0.573 RESID 7 (D): 6.173 -0.021 ----- 0.675 -0.255 0.066 RESID 8 (T): 0.357 -0.069 ----- -1.001 0.686 0.505 RESID 9 (S): 0.904 0.027 ----- 0.352 0.255 0.678 RESID 10 (F): 3.013 ----- ----- -1.043 1.794 0.561 RESID 11 (N): ----- -0.161 ----- -0.837 -2.759 ----- RESID 12 (K): -1.271 -1.002 ----- 1.770 0.656 -0.926 RESID 13 (N): -3.612 -0.144 ----- 0.098 -0.268 0.723 RESID 14 (G): 1.085 ----- ----- 0.170 ----- -0.360 RESID 15 (C): -0.159 0.014 ----- 2.346 -0.990 0.879 RESID 16 (L): -2.123 0.034 ----- -0.036 -0.868 0.126 RESID 17 (V): 7.095 0.024 ----- 0.645 0.834 0.211 RESID 18 (F): -0.581 0.166 ----- -2.379 0.862 0.683 RESID 19 (V): -1.336 -0.035 ----- 1.036 0.831 -0.090 RESID 20 (S): 1.120 0.140 ----- 0.683 ----- 0.171 RESID 21 (R): 1.758 0.389 ----- 1.138 0.967 0.726 RESID 22 (L): -1.050 -0.282 ----- -0.558 0.557 0.074 RESID 23 (W): 3.392 -0.817 ----- 3.026 -0.299 0.880 RESID 24 (D): 0.535 0.051 ----- 0.144 -0.673 0.648 RESID 25 (L): 5.236 0.088 ----- -0.303 0.764 0.220 RESID 26 (D): -0.466 0.144 ----- -1.787 -0.303 -0.379 RESID 27 (K): 2.230 ----- ----- -0.212 -0.282 -0.346 RESID 28 (L): ----- -0.054 ----- -1.681 -0.590 ----- RESID 29 (G): 4.567 ----- ----- 0.412 ----- -0.698 RESID 30 (M): 1.095 -1.038 ----- 2.748 -1.103 0.576 RESID 31 (F): -0.778 0.284 ----- -0.644 -1.472 1.805 RESID 32 (H): -2.839 -0.873 ----- 2.338 2.245 -1.696 RESID 33 (H): -2.404 ----- ----- ----- 11.740 0.809 RESID 34 (P): ----- -0.050 ----- 0.141 -0.573 ----- RESID 35 (V): 3.678 -0.185 ----- 0.357 0.075 0.478 RESID 36 (S): -0.037 0.084 ----- -0.756 -0.550 0.425 RESID 37 (A): 1.751 0.050 ----- -0.228 0.115 0.291 RESID 38 (E): -2.193 -0.092 ----- -0.472 1.113 -0.490 RESID 39 (E): -0.278 ----- ----- 0.563 -0.308 -0.221 RESID 40 (L): -2.573 ----- ----- 0.364 -3.033 -0.174 RESID 41 (P): ----- 0.056 ----- 0.038 0.292 ----- RESID 42 (D): -1.252 -0.029 ----- 1.638 1.035 -0.223 RESID 43 (Y): 4.629 -0.361 ----- 1.036 2.599 0.009 RESID 44 (H): -2.955 0.520 ----- -0.683 -0.199 0.690 RESID 45 (T): -0.030 -0.073 ----- -0.478 -0.008 -0.344 RESID 46 (V): 0.587 -0.159 ----- -0.205 0.795 -0.530 RESID 47 (I): 11.334 -0.504 ----- -3.484 -5.068 -0.098 RESID 48 (K): 4.976 0.725 ----- -1.965 1.788 -0.300 RESID 49 (R): -3.920 0.022 ----- -0.006 -0.205 0.235 RESID 50 (P): ----- -0.407 ----- 0.635 0.324 ----- RESID 51 (V): 2.082 0.081 ----- 2.415 0.367 0.251 RESID 52 (D): -2.175 -0.016 ----- 0.697 0.120 -0.765 RESID 53 (L): -3.924 2.629 ----- 0.400 1.131 0.503 RESID 54 (S): 4.572 ----- ----- 1.248 ----- 0.174 RESID 55 (S): ----- 0.154 ----- -0.015 -0.691 ----- RESID 56 (I): 3.305 0.693 ----- 0.035 1.123 1.070 RESID 57 (R): 0.649 -0.098 ----- 2.185 0.782 0.443 RESID 58 (D): -0.782 -0.086 ----- 0.339 0.647 -0.128 RESID 59 (G): -2.078 ----- ----- 0.718 ----- -0.021 RESID 60 (I): 1.908 0.450 ----- 3.217 1.514 0.751 RESID 61 (E): -0.234 0.033 ----- 1.035 0.207 0.587 RESID 62 (K): 0.043 0.001 ----- 0.848 0.294 0.709 RESID 63 (G): 0.343 ----- ----- 1.433 ----- -0.289 RESID 64 (T): -2.018 0.010 ----- -3.067 -0.610 0.449 RESID 65 (Y): -1.672 0.131 ----- -0.955 4.051 -0.719 RESID 66 (A): -4.333 -0.490 ----- -0.091 -0.054 0.386 RESID 67 (T): -4.828 0.128 ----- 0.864 2.522 -0.191 RESID 68 (D): 0.826 0.136 ----- 0.588 1.068 0.127 RESID 69 (V): 0.439 -0.257 ----- -0.515 0.283 0.121 RESID 70 (D): 1.087 0.000 ----- 0.497 1.156 -0.579 RESID 71 (V): -0.403 -0.773 ----- 0.409 -0.243 -1.026 RESID 72 (Q): -1.364 -0.165 ----- 2.230 1.769 -0.502 RESID 73 (N): -0.165 0.134 ----- -0.965 -0.897 0.933 RESID 74 (D): 3.246 0.367 ----- 0.118 -1.685 -0.406 RESID 75 (V): 1.762 -0.353 ----- 1.293 -0.316 -0.291 RESID 76 (A): -0.833 -0.383 ----- ----- -0.139 0.455 RESID 77 (R): 1.932 ----- ----- 0.096 0.465 -0.118 RESID 78 (M): -0.099 -0.791 ----- 0.785 1.104 0.066 RESID 79 (I): 1.707 0.069 ----- 0.609 1.285 -0.346 RESID 80 (T): 1.181 0.328 ----- -0.816 0.145 0.500 RESID 81 (N): 0.241 -0.152 ----- -1.106 -0.563 0.744 RESID 82 (A): -2.359 -0.439 ----- 0.414 0.415 -0.900 RESID 83 (L): 0.501 0.093 ----- -1.293 -0.198 -0.089 RESID 84 (E): -1.507 0.060 ----- -1.457 0.605 -0.044 RESID 85 (Y): -1.412 -0.347 ----- 1.744 1.459 0.430 RESID 86 (N): -3.248 -0.063 ----- -1.017 2.059 -0.389 RESID 87 (A): -0.198 -0.348 ----- -1.182 0.707 1.215 RESID 88 (K): -0.945 -2.183 ----- 1.781 -1.557 0.377 RESID 89 (G): -1.604 ----- ----- -0.317 ----- -1.315 RESID 90 (S): 1.682 0.059 ----- -0.039 3.062 -0.118 RESID 91 (T): -1.441 -0.380 ----- -0.010 -1.012 0.327 RESID 92 (W): -0.448 -0.135 ----- 0.773 -0.650 -0.397 RESID 93 (Y): 0.028 -0.376 ----- 0.282 1.766 -0.171 RESID 94 (Q): -1.781 0.079 ----- -0.019 0.077 0.552 RESID 95 (E): 0.577 0.225 ----- 0.323 -0.770 0.048 RESID 96 (A): 1.150 -0.010 ----- 0.860 -0.696 0.205 RESID 97 (M): 0.760 0.238 ----- -1.109 -1.778 0.593 RESID 98 (S): 1.298 0.159 ----- 0.550 ----- -0.083 RESID 99 (F): 0.819 -0.246 ----- 1.034 -0.701 0.437 RESID 100 (R): 2.393 0.028 ----- 0.749 -0.009 0.493 RESID 101 (K): -1.232 0.107 ----- -0.486 1.032 0.273 RESID 102 (T): -3.365 0.077 ----- 1.299 2.055 -0.413 RESID 103 (Y): -2.032 0.023 ----- 0.720 -1.762 0.596 RESID 104 (L): 6.538 -0.506 ----- -0.115 -1.133 0.266 RESID 105 (D): 2.022 -0.087 ----- 0.254 0.144 -0.221 RESID 106 (L): 1.437 -0.132 ----- 0.844 -0.168 0.022 RESID 107 (A): 8.248 -1.544 ----- 4.156 -1.242 1.229 RESID 108 (R): 3.577 -0.338 ----- 2.166 -0.915 0.047 RESID 109 (Q): -0.131 -0.268 ----- 0.346 -0.289 0.352 RESID 110 (S): 0.430 -0.184 ----- 0.498 -0.248 -0.435 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 102 Average Difference: -0.452 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 102 Average Difference: 0.078 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 107 Average Difference: -0.282 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.726 ppm Count: 101 Average Difference: -0.217 +/- 1.721 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 102 Average Difference: -0.113 +/- 0.560 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.418 0.061 RESID 2 (S): CA 58.201 58.201 58.250 -0.049 RESID 2 (S): CB 63.944 63.944 63.654 0.290 RESID 3 (K): N 122.735 122.735 119.008 3.727 RESID 3 (K): HA 4.302 4.302 4.346 -0.044 RESID 3 (K): CA 56.824 56.824 56.710 0.114 RESID 3 (K): CB 33.020 33.020 33.269 -0.249 RESID 3 (K): H 8.372 8.372 8.635 -0.263 RESID 4 (N): N 120.046 120.046 117.783 2.263 RESID 4 (N): HA 4.649 4.649 4.996 -0.347 RESID 4 (N): CA 53.347 53.347 52.807 0.540 RESID 4 (N): CB 38.932 38.932 39.960 -1.028 RESID 4 (N): H 8.602 8.602 8.221 0.381 RESID 5 (E): N 121.760 121.760 119.426 2.334 RESID 5 (E): HA 4.242 4.242 4.231 0.011 RESID 5 (E): CA 56.936 56.936 58.031 -1.095 RESID 5 (E): CB 30.339 30.339 30.005 0.334 RESID 5 (E): H 8.438 8.438 8.502 -0.064 RESID 6 (R): N 120.975 120.975 120.126 0.849 RESID 6 (R): HA 4.288 4.288 4.474 -0.186 RESID 6 (R): CA 56.283 56.283 55.451 0.832 RESID 6 (R): CB 30.593 30.593 31.014 -0.421 RESID 6 (R): H 8.356 8.356 7.741 0.615 RESID 7 (D): N 121.521 121.521 120.661 0.860 RESID 7 (D): HA 4.654 4.654 4.737 -0.083 RESID 7 (D): CA 54.654 54.654 53.310 1.344 RESID 7 (D): CB 41.219 41.219 41.039 0.180 RESID 7 (D): H 8.388 8.388 8.530 -0.142 RESID 8 (T): N 113.888 113.888 108.552 5.336 RESID 8 (T): HA 4.436 4.436 3.931 0.505 RESID 8 (T): CA 61.387 61.387 62.529 -1.142 RESID 8 (T): CB 69.623 69.623 68.453 1.170 RESID 8 (T): H 8.148 8.148 7.757 0.391 RESID 9 (S): N 117.862 117.862 115.763 2.099 RESID 9 (S): HA 4.482 4.482 4.105 0.377 RESID 9 (S): CA 59.079 59.079 60.418 -1.339 RESID 9 (S): CB 64.154 64.154 62.798 1.356 RESID 9 (S): H 8.400 8.400 8.232 0.168 RESID 10 (F): N 124.125 124.125 119.539 4.586 RESID 10 (F): CA 55.526 55.526 56.000 -0.474 RESID 10 (F): CB 41.210 41.210 40.121 1.089 RESID 10 (F): H 8.319 8.319 7.474 0.845 RESID 11 (N): HA 4.617 4.617 4.957 -0.340 RESID 11 (N): CA 50.779 50.779 52.322 -1.543 RESID 11 (N): CB 37.108 37.108 38.480 -1.372 RESID 12 (K): N 125.928 125.928 122.854 3.074 RESID 12 (K): HA 2.998 2.998 3.870 -0.872 RESID 12 (K): CA 60.936 60.936 59.215 1.720 RESID 12 (K): CB 32.665 32.665 32.121 0.544 RESID 12 (K): H 7.891 7.891 7.851 0.040 RESID 13 (N): N 115.119 115.119 118.289 -3.170 RESID 13 (N): HA 4.298 4.298 4.444 -0.146 RESID 13 (N): CA 56.575 56.575 56.347 0.228 RESID 13 (N): CB 37.894 37.894 38.093 -0.199 RESID 13 (N): H 8.658 8.658 8.508 0.150 RESID 14 (G): N 108.366 108.366 108.060 0.306 RESID 14 (G): CA 47.721 47.721 47.385 0.336 RESID 14 (G): H 7.767 7.767 7.808 -0.041 RESID 15 (C): N 120.383 120.383 120.723 -0.340 RESID 15 (C): HA 4.231 4.231 4.344 -0.113 RESID 15 (C): CA 65.697 65.697 61.833 3.864 RESID 15 (C): CB 26.602 26.602 26.568 0.034 RESID 15 (C): H 8.323 8.323 7.467 0.856 RESID 16 (L): N 120.420 120.420 123.143 -2.723 RESID 16 (L): HA 4.074 4.074 4.047 0.027 RESID 16 (L): CA 58.346 58.346 58.259 0.087 RESID 16 (L): CB 41.010 41.010 41.812 -0.802 RESID 16 (L): H 8.126 8.126 8.257 -0.131 RESID 17 (V): N 123.733 123.733 118.733 5.000 RESID 17 (V): HA 3.647 3.647 3.622 0.025 RESID 17 (V): CA 66.885 66.885 66.090 0.795 RESID 17 (V): CB 31.753 31.753 31.519 0.234 RESID 17 (V): H 8.360 8.360 8.054 0.306 RESID 18 (F): N 121.885 121.885 121.213 0.672 RESID 18 (F): HA 4.474 4.474 4.368 0.106 RESID 18 (F): CA 59.090 59.090 61.273 -2.183 RESID 18 (F): CB 39.585 39.585 38.747 0.838 RESID 18 (F): H 8.552 8.552 8.230 0.322 RESID 19 (V): N 116.866 116.866 119.071 -2.205 RESID 19 (V): HA 3.264 3.264 3.000 0.264 RESID 19 (V): CA 67.236 67.236 64.685 2.551 RESID 19 (V): CB 31.439 31.439 30.457 0.982 RESID 19 (V): H 8.150 8.150 8.047 0.103 RESID 20 (S): N 116.718 116.718 116.378 0.340 RESID 20 (S): HA 4.155 4.155 4.013 0.142 RESID 20 (S): CA 62.654 62.654 62.345 0.309 RESID 20 (S): H 8.154 8.154 7.949 0.205 RESID 21 (R): N 122.066 122.066 120.981 1.085 RESID 21 (R): HA 4.197 4.197 4.247 -0.050 RESID 21 (R): CA 58.669 58.669 58.652 0.017 RESID 21 (R): CB 29.901 29.901 29.642 0.259 RESID 21 (R): H 8.517 8.517 7.938 0.579 RESID 22 (L): N 120.129 120.129 121.976 -1.847 RESID 22 (L): HA 3.757 3.757 4.230 -0.473 RESID 22 (L): CA 57.837 57.837 57.869 -0.032 RESID 22 (L): CB 42.262 42.262 41.505 0.757 RESID 22 (L): H 7.962 7.962 7.838 0.124 RESID 23 (W): N 119.889 119.889 117.758 2.131 RESID 23 (W): HA 3.622 3.622 4.475 -0.853 RESID 23 (W): CA 61.889 61.889 58.500 3.389 RESID 23 (W): CB 28.090 28.090 28.379 -0.289 RESID 23 (W): H 8.846 8.846 7.999 0.847 RESID 24 (D): N 118.120 118.120 118.261 -0.141 RESID 24 (D): HA 4.551 4.551 4.480 0.071 RESID 24 (D): CA 56.694 56.694 56.832 -0.138 RESID 24 (D): CB 40.935 40.935 41.435 -0.500 RESID 24 (D): H 7.946 7.946 7.415 0.531 RESID 25 (L): N 120.219 120.219 118.485 1.734 RESID 25 (L): HA 4.169 4.169 3.709 0.460 RESID 25 (L): CA 56.130 56.130 56.101 0.029 RESID 25 (L): CB 42.779 42.779 42.249 0.530 RESID 25 (L): H 7.779 7.779 7.705 0.074 RESID 26 (D): N 118.912 118.912 117.742 1.170 RESID 26 (D): HA 4.832 4.832 4.521 0.311 RESID 26 (D): CA 51.875 51.875 53.842 -1.967 RESID 26 (D): CB 39.658 39.658 40.763 -1.105 RESID 26 (D): H 7.576 7.576 7.900 -0.324 RESID 27 (K): N 126.220 126.220 127.396 -1.176 RESID 27 (K): CA 58.093 58.093 58.317 -0.224 RESID 27 (K): CB 32.293 32.293 32.755 -0.462 RESID 27 (K): H 7.874 7.874 8.273 -0.399 RESID 28 (L): HA 4.109 4.109 4.205 -0.096 RESID 28 (L): CA 55.009 55.009 56.377 -1.368 RESID 28 (L): CB 41.765 41.765 42.578 -0.813 RESID 29 (G): N 110.548 110.548 106.187 4.361 RESID 29 (G): CA 45.767 45.767 45.753 0.014 RESID 29 (G): H 7.291 7.291 7.879 -0.588 RESID 30 (M): N 121.581 121.581 117.273 4.308 RESID 30 (M): HA 3.665 3.665 4.467 -0.802 RESID 30 (M): CA 57.567 57.567 55.043 2.524 RESID 30 (M): CB 31.869 31.869 33.634 -1.765 RESID 30 (M): H 8.457 8.457 7.466 0.991 RESID 31 (F): N 123.012 123.012 122.696 0.316 RESID 31 (F): HA 4.970 4.970 4.547 0.423 RESID 31 (F): CA 56.453 56.453 57.210 -0.757 RESID 31 (F): CB 39.376 39.376 40.951 -1.575 RESID 31 (F): H 10.538 10.538 8.606 1.932 RESID 32 (H): N 117.612 117.612 121.369 -3.757 RESID 32 (H): HA 3.708 3.708 4.566 -0.858 RESID 32 (H): CA 57.674 57.674 54.851 2.823 RESID 32 (H): CB 31.586 31.586 28.616 2.970 RESID 32 (H): H 6.500 6.500 7.870 -1.370 RESID 33 (H): N 114.240 114.240 116.590 -2.350 RESID 33 (H): CB 42.106 42.106 30.504 11.602 RESID 33 (H): H 8.256 8.256 7.148 1.108 RESID 34 (P): HA 4.334 4.334 4.499 -0.165 RESID 34 (P): CA 62.692 62.692 62.757 -0.065 RESID 34 (P): CB 31.967 31.967 32.549 -0.582 RESID 35 (V): N 124.101 124.101 117.082 7.019 RESID 35 (V): HA 3.621 3.621 4.057 -0.436 RESID 35 (V): CA 62.897 62.897 62.216 0.681 RESID 35 (V): CB 32.334 32.334 31.737 0.597 RESID 35 (V): H 8.429 8.429 7.897 0.532 RESID 36 (S): N 122.295 122.295 121.264 1.031 RESID 36 (S): HA 4.477 4.477 4.384 0.093 RESID 36 (S): CA 56.878 56.878 58.224 -1.346 RESID 36 (S): CB 63.981 63.981 64.292 -0.311 RESID 36 (S): H 8.665 8.665 8.323 0.342 RESID 37 (A): N 130.225 130.225 129.292 0.933 RESID 37 (A): HA 4.103 4.103 4.169 -0.066 RESID 37 (A): CA 53.958 53.958 54.221 -0.263 RESID 37 (A): CB 18.481 18.481 18.488 -0.007 RESID 37 (A): H 8.926 8.926 8.656 0.270 RESID 38 (E): N 115.484 115.484 117.857 -2.373 RESID 38 (E): HA 3.979 3.979 4.070 -0.091 RESID 38 (E): CA 58.258 58.258 58.620 -0.362 RESID 38 (E): CB 29.716 29.716 29.038 0.678 RESID 38 (E): H 7.994 7.994 8.530 -0.536 RESID 39 (E): N 118.196 118.196 117.988 0.208 RESID 39 (E): CA 57.582 57.582 57.087 0.495 RESID 39 (E): CB 30.764 30.764 31.177 -0.413 RESID 39 (E): H 7.381 7.381 7.647 -0.266 RESID 40 (L): N 118.767 118.767 121.079 -2.312 RESID 40 (L): CA 52.073 52.073 51.672 0.402 RESID 40 (L): CB 39.898 39.898 41.152 -1.254 RESID 40 (L): H 7.585 7.585 7.851 -0.266 RESID 41 (P): HA 4.597 4.597 4.559 0.038 RESID 41 (P): CA 65.028 65.028 64.814 0.214 RESID 41 (P): CB 32.122 32.122 31.867 0.255 RESID 42 (D): N 114.709 114.709 117.081 -2.372 RESID 42 (D): HA 4.624 4.624 4.683 -0.059 RESID 42 (D): CA 53.883 53.883 52.424 1.459 RESID 42 (D): CB 40.776 40.776 39.945 0.831 RESID 42 (D): H 8.361 8.361 8.594 -0.233 RESID 43 (Y): N 124.466 124.466 119.999 4.467 RESID 43 (Y): HA 3.720 3.720 4.112 -0.392 RESID 43 (Y): CA 62.349 62.349 61.481 0.868 RESID 43 (Y): CB 39.263 39.263 36.652 2.611 RESID 43 (Y): H 7.871 7.871 7.864 0.007 RESID 44 (H): N 114.631 114.631 117.514 -2.883 RESID 44 (H): HA 4.427 4.427 3.869 0.558 RESID 44 (H): CA 58.183 58.183 59.583 -1.400 RESID 44 (H): CB 29.253 29.253 29.161 0.092 RESID 44 (H): H 8.703 8.703 7.965 0.738 RESID 45 (T): N 113.031 113.031 111.388 1.643 RESID 45 (T): HA 4.107 4.107 4.195 -0.088 RESID 45 (T): CA 63.732 63.732 63.491 0.241 RESID 45 (T): CB 69.078 69.078 69.154 -0.076 RESID 45 (T): H 7.446 7.446 7.578 -0.132 RESID 46 (V): N 120.501 120.501 119.713 0.788 RESID 46 (V): HA 3.906 3.906 3.916 -0.010 RESID 46 (V): CA 64.057 64.057 65.151 -1.094 RESID 46 (V): CB 33.782 33.782 32.516 1.266 RESID 46 (V): H 7.244 7.244 8.009 -0.765 RESID 47 (I): N 121.637 121.637 111.071 10.566 RESID 47 (I): HA 3.982 3.982 4.412 -0.430 RESID 47 (I): CA 57.437 57.437 61.099 -3.662 RESID 47 (I): CB 35.105 35.105 40.480 -5.375 RESID 47 (I): H 8.033 8.033 8.219 -0.186 RESID 48 (K): N 124.243 124.243 119.470 4.773 RESID 48 (K): HA 4.156 4.156 3.483 0.673 RESID 48 (K): CA 57.000 57.000 59.091 -2.091 RESID 48 (K): CB 32.759 32.759 31.187 1.572 RESID 48 (K): H 7.967 7.967 8.415 -0.448 RESID 49 (R): N 118.590 118.590 121.427 -2.837 RESID 49 (R): HA 4.754 4.754 4.779 -0.025 RESID 49 (R): CA 53.323 53.323 53.630 -0.307 RESID 49 (R): CB 30.631 30.631 30.477 0.153 RESID 49 (R): H 8.246 8.246 8.053 0.193 RESID 50 (P): HA 4.126 4.126 4.830 -0.704 RESID 50 (P): CA 63.013 63.013 62.263 0.750 RESID 50 (P): CB 32.758 32.758 32.618 0.140 RESID 51 (V): N 120.644 120.644 118.340 2.304 RESID 51 (V): HA 4.327 4.327 4.361 -0.034 RESID 51 (V): CA 62.587 62.587 60.689 1.898 RESID 51 (V): CB 34.832 34.832 34.372 0.460 RESID 51 (V): H 8.260 8.260 8.126 0.134 RESID 52 (D): N 121.640 121.640 123.471 -1.831 RESID 52 (D): HA 4.831 4.831 4.863 -0.032 RESID 52 (D): CA 53.352 53.352 52.964 0.388 RESID 52 (D): CB 44.185 44.185 44.225 -0.040 RESID 52 (D): H 7.311 7.311 8.340 -1.029 RESID 53 (L): N 117.277 117.277 124.683 -7.406 RESID 53 (L): HA 6.614 6.614 4.052 2.562 RESID 53 (L): CA 58.591 58.591 58.101 0.490 RESID 53 (L): CB 43.312 43.312 42.174 1.138 RESID 53 (L): H 9.198 9.198 8.252 0.946 RESID 54 (S): N 118.173 118.173 114.186 3.987 RESID 54 (S): CA 63.185 63.185 62.016 1.169 RESID 54 (S): H 8.602 8.602 8.811 -0.209 RESID 55 (S): HA 4.308 4.308 4.206 0.102 RESID 55 (S): CA 61.996 61.996 62.382 -0.386 RESID 55 (S): CB 62.179 62.179 62.935 -0.756 RESID 56 (I): N 125.099 125.099 122.074 3.025 RESID 56 (I): HA 4.300 4.300 3.779 0.521 RESID 56 (I): CA 65.420 65.420 65.578 -0.158 RESID 56 (I): CB 38.715 38.715 37.854 0.861 RESID 56 (I): H 8.219 8.219 7.955 0.264 RESID 57 (R): N 120.283 120.283 120.210 0.073 RESID 57 (R): HA 3.810 3.810 3.931 -0.121 RESID 57 (R): CA 60.960 60.960 59.504 1.456 RESID 57 (R): CB 30.303 30.303 29.666 0.637 RESID 57 (R): H 8.444 8.444 8.396 0.048 RESID 58 (D): N 117.502 117.502 117.595 -0.093 RESID 58 (D): HA 4.365 4.365 4.532 -0.167 RESID 58 (D): CA 57.577 57.577 56.907 0.670 RESID 58 (D): CB 41.510 41.510 40.642 0.868 RESID 58 (D): H 8.278 8.278 8.260 0.018 RESID 59 (G): N 106.787 106.787 108.890 -2.103 RESID 59 (G): CA 47.719 47.719 47.315 0.404 RESID 59 (G): H 8.211 8.211 7.751 0.460 RESID 60 (I): N 122.919 122.919 121.496 1.423 RESID 60 (I): HA 4.107 4.107 3.923 0.184 RESID 60 (I): CA 66.269 66.269 65.208 1.061 RESID 60 (I): CB 38.276 38.276 38.033 0.243 RESID 60 (I): H 8.754 8.754 8.187 0.567 RESID 61 (E): N 118.586 118.586 119.529 -0.943 RESID 61 (E): HA 4.053 4.053 4.032 0.021 RESID 61 (E): CA 59.736 59.736 59.030 0.706 RESID 61 (E): CB 29.789 29.789 29.653 0.136 RESID 61 (E): H 8.312 8.312 7.781 0.531 RESID 62 (K): N 116.410 116.410 116.178 0.232 RESID 62 (K): HA 4.265 4.265 4.178 0.087 RESID 62 (K): CA 56.972 56.972 56.635 0.337 RESID 62 (K): CB 33.448 33.448 33.093 0.355 RESID 62 (K): H 8.386 8.386 7.840 0.546 RESID 63 (G): N 108.369 108.369 107.175 1.194 RESID 63 (G): CA 46.529 46.529 44.533 1.996 RESID 63 (G): H 7.794 7.794 7.588 0.206 RESID 64 (T): N 112.951 112.951 115.384 -2.433 RESID 64 (T): HA 3.852 3.852 3.904 -0.052 RESID 64 (T): CA 63.448 63.448 64.584 -1.136 RESID 64 (T): CB 68.247 68.247 69.342 -1.095 RESID 64 (T): H 8.541 8.541 7.857 0.684 RESID 65 (Y): N 118.411 118.411 117.471 0.940 RESID 65 (Y): HA 4.500 4.500 4.390 0.110 RESID 65 (Y): CA 57.596 57.596 56.807 0.789 RESID 65 (Y): CB 40.730 40.730 38.101 2.629 RESID 65 (Y): H 7.191 7.191 7.533 -0.342 RESID 66 (A): N 123.133 123.133 125.923 -2.790 RESID 66 (A): HA 3.917 3.917 4.577 -0.660 RESID 66 (A): CA 52.734 52.734 52.235 0.499 RESID 66 (A): CB 20.379 20.379 20.264 0.115 RESID 66 (A): H 9.032 9.032 8.479 0.553 RESID 67 (T): N 103.589 103.589 108.178 -4.589 RESID 67 (T): HA 4.839 4.839 4.836 0.003 RESID 67 (T): CA 60.855 60.855 61.620 -0.765 RESID 67 (T): CB 73.682 73.682 70.228 3.454 RESID 67 (T): H 7.363 7.363 7.513 -0.150 RESID 68 (D): N 122.642 122.642 121.880 0.762 RESID 68 (D): HA 4.411 4.411 4.549 -0.138 RESID 68 (D): CA 57.405 57.405 56.684 0.721 RESID 68 (D): CB 41.087 41.087 40.712 0.375 RESID 68 (D): H 8.856 8.856 8.510 0.346 RESID 69 (V): N 120.437 120.437 118.017 2.420 RESID 69 (V): HA 3.475 3.475 3.752 -0.277 RESID 69 (V): CA 66.100 66.100 66.273 -0.173 RESID 69 (V): CB 31.814 31.814 31.439 0.374 RESID 69 (V): H 7.926 7.926 8.071 -0.145 RESID 70 (D): N 120.353 120.353 119.257 1.096 RESID 70 (D): HA 4.503 4.503 4.434 0.069 RESID 70 (D): CA 58.077 58.077 57.075 1.002 RESID 70 (D): CB 41.656 41.656 40.510 1.146 RESID 70 (D): H 7.752 7.752 8.086 -0.334 RESID 71 (V): N 120.008 120.008 119.680 0.328 RESID 71 (V): HA 3.011 3.011 3.623 -0.612 RESID 71 (V): CA 66.773 66.773 67.161 -0.388 RESID 71 (V): CB 31.227 31.227 31.404 -0.177 RESID 71 (V): H 6.981 6.981 8.199 -1.218 RESID 72 (Q): N 118.564 118.564 120.092 -1.528 RESID 72 (Q): HA 3.824 3.824 3.974 -0.150 RESID 72 (Q): CA 60.831 60.831 59.200 1.631 RESID 72 (Q): CB 29.890 29.890 28.195 1.695 RESID 72 (Q): H 7.853 7.853 8.130 -0.277 RESID 73 (N): N 117.665 117.665 118.302 -0.637 RESID 73 (N): HA 4.595 4.595 4.444 0.151 RESID 73 (N): CA 55.341 55.341 56.196 -0.855 RESID 73 (N): CB 37.472 37.472 38.304 -0.832 RESID 73 (N): H 9.084 9.084 8.076 1.008 RESID 74 (D): N 124.148 124.148 121.236 2.912 RESID 74 (D): HA 4.845 4.845 4.361 0.484 RESID 74 (D): CA 57.394 57.394 57.388 0.006 RESID 74 (D): CB 39.400 39.400 41.015 -1.615 RESID 74 (D): H 7.745 7.745 7.970 -0.225 RESID 75 (V): N 121.980 121.980 119.591 2.389 RESID 75 (V): HA 3.258 3.258 3.169 0.089 RESID 75 (V): CA 67.125 67.125 65.425 1.700 RESID 75 (V): CB 31.047 31.047 31.467 -0.420 RESID 75 (V): H 7.963 7.963 7.918 0.045 RESID 76 (A): N 121.703 121.703 122.593 -0.890 RESID 76 (A): HA 3.449 3.449 3.872 -0.423 RESID 76 (A): CB 18.165 18.165 18.048 0.117 RESID 76 (A): H 8.502 8.502 8.043 0.459 RESID 77 (R): N 119.928 119.928 119.262 0.666 RESID 77 (R): CA 58.957 58.957 58.745 0.212 RESID 77 (R): CB 30.553 30.553 29.877 0.676 RESID 77 (R): H 7.919 7.919 7.955 -0.036 RESID 78 (M): N 120.866 120.866 118.676 2.190 RESID 78 (M): HA 3.692 3.692 4.117 -0.425 RESID 78 (M): CA 59.481 59.481 58.962 0.519 RESID 78 (M): CB 33.917 33.917 32.030 1.887 RESID 78 (M): H 8.166 8.166 7.921 0.245 RESID 79 (I): N 120.889 120.889 120.669 0.220 RESID 79 (I): HA 3.455 3.455 3.587 -0.132 RESID 79 (I): CA 66.144 66.144 65.234 0.909 RESID 79 (I): CB 38.638 38.638 37.321 1.317 RESID 79 (I): H 7.837 7.837 8.343 -0.506 RESID 80 (T): N 117.486 117.486 115.977 1.509 RESID 80 (T): HA 4.222 4.222 3.857 0.365 RESID 80 (T): CA 67.350 67.350 67.394 -0.044 RESID 80 (T): CB 68.820 68.820 68.248 0.572 RESID 80 (T): H 8.586 8.586 8.143 0.443 RESID 81 (N): N 119.977 119.977 120.654 -0.677 RESID 81 (N): HA 4.285 4.285 4.414 -0.129 RESID 81 (N): CA 55.398 55.398 56.687 -1.289 RESID 81 (N): CB 37.743 37.743 38.463 -0.720 RESID 81 (N): H 8.997 8.997 8.211 0.786 RESID 82 (A): N 120.346 120.346 122.632 -2.286 RESID 82 (A): HA 3.892 3.892 4.207 -0.315 RESID 82 (A): CA 55.178 55.178 54.971 0.207 RESID 82 (A): CB 18.984 18.984 18.530 0.454 RESID 82 (A): H 7.204 7.204 8.046 -0.842 RESID 83 (L): N 119.805 119.805 118.887 0.918 RESID 83 (L): HA 4.173 4.173 4.048 0.125 RESID 83 (L): CA 56.799 56.799 58.142 -1.343 RESID 83 (L): CB 41.423 41.423 42.188 -0.765 RESID 83 (L): H 7.918 7.918 8.148 -0.230 RESID 84 (E): N 117.889 117.889 118.665 -0.776 RESID 84 (E): HA 4.210 4.210 4.080 0.130 RESID 84 (E): CA 57.965 57.965 59.410 -1.444 RESID 84 (E): CB 30.087 30.087 29.492 0.595 RESID 84 (E): H 8.031 8.031 8.010 0.021 RESID 85 (Y): N 116.330 116.330 119.235 -2.905 RESID 85 (Y): HA 4.181 4.181 4.510 -0.329 RESID 85 (Y): CA 61.138 61.138 60.071 1.067 RESID 85 (Y): CB 40.665 40.665 39.035 1.630 RESID 85 (Y): H 8.179 8.179 8.187 -0.008 RESID 86 (N): N 113.714 113.714 117.008 -3.294 RESID 86 (N): HA 4.457 4.457 4.514 -0.057 RESID 86 (N): CA 53.712 53.712 52.935 0.777 RESID 86 (N): CB 41.230 41.230 38.161 3.069 RESID 86 (N): H 7.411 7.411 7.896 -0.485 RESID 87 (A): N 122.163 122.163 122.616 -0.453 RESID 87 (A): HA 4.080 4.080 4.036 0.044 RESID 87 (A): CA 51.768 51.768 52.871 -1.103 RESID 87 (A): CB 19.004 19.004 17.955 1.049 RESID 87 (A): H 8.665 8.665 7.392 1.273 RESID 88 (K): N 124.465 124.465 124.325 0.140 RESID 88 (K): HA 2.170 2.170 4.374 -2.204 RESID 88 (K): CA 58.137 58.137 56.096 2.041 RESID 88 (K): CB 31.508 31.508 34.021 -2.513 RESID 88 (K): H 8.604 8.604 7.737 0.867 RESID 89 (G): N 111.214 111.214 107.466 3.748 RESID 89 (G): CA 45.256 45.256 44.718 0.538 RESID 89 (G): H 6.965 6.965 8.386 -1.421 RESID 90 (S): N 116.153 116.153 115.581 0.572 RESID 90 (S): HA 4.524 4.524 4.713 -0.189 RESID 90 (S): CA 58.340 58.340 57.532 0.808 RESID 90 (S): CB 66.082 66.082 63.978 2.104 RESID 90 (S): H 8.005 8.005 7.895 0.110 RESID 91 (T): N 117.085 117.085 118.144 -1.059 RESID 91 (T): HA 3.892 3.892 4.203 -0.311 RESID 91 (T): CA 65.645 65.645 66.185 -0.540 RESID 91 (T): CB 67.919 67.919 68.849 -0.930 RESID 91 (T): H 8.945 8.945 8.754 0.191 RESID 92 (W): N 121.387 121.387 122.012 -0.625 RESID 92 (W): HA 4.266 4.266 4.276 -0.010 RESID 92 (W): CA 60.153 60.153 59.934 0.219 RESID 92 (W): CB 28.800 28.800 29.214 -0.414 RESID 92 (W): H 7.834 7.834 8.626 -0.792 RESID 93 (Y): N 120.162 120.162 120.399 -0.237 RESID 93 (Y): HA 3.729 3.729 4.192 -0.463 RESID 93 (Y): CA 62.268 62.268 60.751 1.517 RESID 93 (Y): CB 40.168 40.168 38.111 2.057 RESID 93 (Y): H 7.640 7.640 7.580 0.060 RESID 94 (Q): N 116.090 116.090 118.274 -2.184 RESID 94 (Q): HA 4.031 4.031 3.661 0.370 RESID 94 (Q): CA 59.147 59.147 59.220 -0.073 RESID 94 (Q): CB 28.710 28.710 28.393 0.317 RESID 94 (Q): H 8.427 8.427 7.671 0.756 RESID 95 (E): N 120.712 120.712 119.872 0.840 RESID 95 (E): HA 4.253 4.253 3.960 0.293 RESID 95 (E): CA 59.384 59.384 58.919 0.465 RESID 95 (E): CB 28.593 28.593 29.033 -0.440 RESID 95 (E): H 8.154 8.154 8.030 0.124 RESID 96 (A): N 122.972 122.972 121.968 1.004 RESID 96 (A): HA 4.071 4.071 4.054 0.017 RESID 96 (A): CA 56.126 56.126 55.062 1.064 RESID 96 (A): CB 17.660 17.660 18.145 -0.485 RESID 96 (A): H 8.293 8.293 7.975 0.318 RESID 97 (M): N 118.331 118.331 118.120 0.211 RESID 97 (M): HA 4.285 4.285 4.086 0.199 RESID 97 (M): CA 57.400 57.400 58.676 -1.276 RESID 97 (M): CB 30.752 30.752 32.278 -1.526 RESID 97 (M): H 8.601 8.601 8.051 0.550 RESID 98 (S): N 116.634 116.634 115.272 1.362 RESID 98 (S): HA 4.311 4.311 4.191 0.120 RESID 98 (S): CA 62.132 62.132 62.034 0.098 RESID 98 (S): H 7.942 7.942 8.190 -0.248 RESID 99 (F): N 123.747 123.747 122.148 1.599 RESID 99 (F): HA 4.128 4.128 4.228 -0.100 RESID 99 (F): CA 61.828 61.828 60.632 1.196 RESID 99 (F): CB 38.295 38.295 38.829 -0.534 RESID 99 (F): H 8.679 8.679 8.519 0.160 RESID 100 (R): N 121.985 121.985 119.855 2.130 RESID 100 (R): HA 4.119 4.119 4.313 -0.194 RESID 100 (R): CA 59.997 59.997 59.423 0.574 RESID 100 (R): CB 29.728 29.728 29.869 -0.140 RESID 100 (R): H 8.862 8.862 8.285 0.577 RESID 101 (K): N 115.069 115.069 116.233 -1.164 RESID 101 (K): HA 4.250 4.250 4.235 0.015 RESID 101 (K): CA 58.261 58.261 58.139 0.122 RESID 101 (K): CB 33.434 33.434 32.180 1.254 RESID 101 (K): H 7.666 7.666 7.489 0.177 RESID 102 (T): N 108.543 108.543 112.919 -4.376 RESID 102 (T): HA 4.633 4.633 4.409 0.224 RESID 102 (T): CA 62.886 62.886 62.221 0.665 RESID 102 (T): CB 71.786 71.786 69.421 2.365 RESID 102 (T): H 7.559 7.559 7.860 -0.301 RESID 103 (Y): N 122.299 122.299 121.949 0.350 RESID 103 (Y): HA 4.169 4.169 4.184 -0.015 RESID 103 (Y): CA 62.414 62.414 62.363 0.051 RESID 103 (Y): CB 36.681 36.681 38.665 -1.984 RESID 103 (Y): H 8.795 8.795 7.979 0.816 RESID 104 (L): N 121.843 121.843 112.948 8.895 RESID 104 (L): HA 3.644 3.644 4.243 -0.599 RESID 104 (L): CA 57.552 57.552 57.168 0.384 RESID 104 (L): CB 40.322 40.322 41.857 -1.535 RESID 104 (L): H 7.528 7.528 7.396 0.132 RESID 105 (D): N 121.854 121.854 120.188 1.666 RESID 105 (D): HA 4.330 4.330 4.370 -0.040 RESID 105 (D): CA 57.395 57.395 57.082 0.313 RESID 105 (D): CB 40.579 40.579 40.556 0.023 RESID 105 (D): H 7.788 7.788 8.296 -0.508 RESID 106 (L): N 119.721 119.721 117.433 2.288 RESID 106 (L): HA 3.982 3.982 4.268 -0.286 RESID 106 (L): CA 57.700 57.700 54.805 2.895 RESID 106 (L): CB 41.721 41.721 42.213 -0.492 RESID 106 (L): H 7.900 7.900 7.528 0.372 RESID 107 (A): N 125.543 125.543 119.501 6.042 RESID 107 (A): HA 3.016 3.016 4.701 -1.685 RESID 107 (A): CA 55.647 55.647 51.413 4.234 RESID 107 (A): CB 17.073 17.073 19.434 -2.361 RESID 107 (A): H 8.317 8.317 7.477 0.840 RESID 108 (R): N 120.270 120.270 117.959 2.311 RESID 108 (R): HA 3.954 3.954 4.385 -0.431 RESID 108 (R): CA 59.464 59.464 57.105 2.359 RESID 108 (R): CB 29.618 29.618 30.584 -0.966 RESID 108 (R): H 7.682 7.682 8.055 -0.373 RESID 109 (Q): N 119.528 119.528 120.193 -0.665 RESID 109 (Q): HA 3.979 3.979 4.165 -0.186 RESID 109 (Q): CA 58.464 58.464 58.475 -0.011 RESID 109 (Q): CB 28.978 28.978 28.691 0.287 RESID 109 (Q): H 8.455 8.455 7.870 0.585 RESID 110 (S): N 113.069 113.069 114.219 -1.150 RESID 110 (S): HA 4.335 4.335 4.330 0.005 RESID 110 (S): CA 59.317 59.317 58.232 1.085 RESID 110 (S): CB 64.083 64.083 63.520 0.563 RESID 110 (S): H 7.394 7.394 8.373 -0.979 N HA C CA CB H RESID 3 (K): 3.727 -0.044 ----- 0.114 -0.249 -0.263 RESID 4 (N): 2.263 -0.347 ----- 0.540 -1.028 0.381 RESID 5 (E): 2.334 0.011 ----- -1.095 0.334 -0.064 RESID 6 (R): 0.849 -0.186 ----- 0.832 -0.421 0.615 RESID 7 (D): 0.860 -0.083 ----- 1.344 0.180 -0.142 RESID 8 (T): 5.336 0.505 ----- -1.142 1.170 0.391 RESID 9 (S): 2.099 0.377 ----- -1.339 1.356 0.168 RESID 10 (F): 4.586 ----- ----- -0.474 1.089 0.845 RESID 11 (N): ----- -0.340 ----- -1.543 -1.372 ----- RESID 12 (K): 3.074 -0.872 ----- 1.720 0.544 0.040 RESID 13 (N): -3.170 -0.146 ----- 0.228 -0.199 0.150 RESID 14 (G): 0.306 ----- ----- 0.336 ----- -0.041 RESID 15 (C): -0.340 -0.113 ----- 3.864 0.034 0.856 RESID 16 (L): -2.723 0.027 ----- 0.087 -0.802 -0.131 RESID 17 (V): 5.000 0.025 ----- 0.795 0.234 0.306 RESID 18 (F): 0.672 0.106 ----- -2.183 0.838 0.322 RESID 19 (V): -2.205 0.264 ----- 2.551 0.982 0.103 RESID 20 (S): 0.340 0.142 ----- 0.309 ----- 0.205 RESID 21 (R): 1.085 -0.050 ----- 0.017 0.259 0.579 RESID 22 (L): -1.847 -0.473 ----- -0.032 0.757 0.124 RESID 23 (W): 2.131 -0.853 ----- 3.389 -0.289 0.847 RESID 24 (D): -0.141 0.071 ----- -0.138 -0.500 0.531 RESID 25 (L): 1.734 0.460 ----- 0.029 0.530 0.074 RESID 26 (D): 1.170 0.311 ----- -1.967 -1.105 -0.324 RESID 27 (K): -1.176 ----- ----- -0.224 -0.462 -0.399 RESID 28 (L): ----- -0.096 ----- -1.368 -0.813 ----- RESID 29 (G): 4.361 ----- ----- 0.014 ----- -0.588 RESID 30 (M): 4.308 -0.802 ----- 2.524 -1.765 0.991 RESID 31 (F): 0.316 0.423 ----- -0.757 -1.575 1.932 RESID 32 (H): -3.757 -0.858 ----- 2.823 2.970 -1.370 RESID 33 (H): -2.350 ----- ----- ----- 11.602 1.108 RESID 34 (P): ----- -0.165 ----- -0.065 -0.582 ----- RESID 35 (V): 7.019 -0.436 ----- 0.681 0.597 0.532 RESID 36 (S): 1.031 0.093 ----- -1.346 -0.311 0.342 RESID 37 (A): 0.933 -0.066 ----- -0.263 -0.007 0.270 RESID 38 (E): -2.373 -0.091 ----- -0.362 0.678 -0.536 RESID 39 (E): 0.208 ----- ----- 0.495 -0.413 -0.266 RESID 40 (L): -2.312 ----- ----- 0.402 -1.254 -0.266 RESID 41 (P): ----- 0.038 ----- 0.214 0.255 ----- RESID 42 (D): -2.372 -0.059 ----- 1.459 0.831 -0.233 RESID 43 (Y): 4.467 -0.392 ----- 0.868 2.611 0.007 RESID 44 (H): -2.883 0.558 ----- -1.400 0.092 0.738 RESID 45 (T): 1.643 -0.088 ----- 0.241 -0.076 -0.132 RESID 46 (V): 0.788 -0.010 ----- -1.094 1.266 -0.765 RESID 47 (I): 10.566 -0.430 ----- -3.662 -5.375 -0.186 RESID 48 (K): 4.773 0.673 ----- -2.091 1.572 -0.448 RESID 49 (R): -2.837 -0.025 ----- -0.307 0.153 0.193 RESID 50 (P): ----- -0.704 ----- 0.750 0.140 ----- RESID 51 (V): 2.304 -0.034 ----- 1.898 0.460 0.134 RESID 52 (D): -1.831 -0.032 ----- 0.388 -0.040 -1.029 RESID 53 (L): -7.406 2.562 ----- 0.490 1.138 0.946 RESID 54 (S): 3.987 ----- ----- 1.169 ----- -0.209 RESID 55 (S): ----- 0.102 ----- -0.386 -0.756 ----- RESID 56 (I): 3.025 0.521 ----- -0.158 0.861 0.264 RESID 57 (R): 0.073 -0.121 ----- 1.456 0.637 0.048 RESID 58 (D): -0.093 -0.167 ----- 0.670 0.868 0.018 RESID 59 (G): -2.103 ----- ----- 0.404 ----- 0.460 RESID 60 (I): 1.423 0.184 ----- 1.061 0.243 0.567 RESID 61 (E): -0.943 0.021 ----- 0.706 0.136 0.531 RESID 62 (K): 0.232 0.087 ----- 0.337 0.355 0.546 RESID 63 (G): 1.194 ----- ----- 1.996 ----- 0.206 RESID 64 (T): -2.433 -0.052 ----- -1.136 -1.095 0.684 RESID 65 (Y): 0.940 0.110 ----- 0.789 2.629 -0.342 RESID 66 (A): -2.790 -0.660 ----- 0.499 0.115 0.553 RESID 67 (T): -4.589 0.003 ----- -0.765 3.454 -0.150 RESID 68 (D): 0.762 -0.138 ----- 0.721 0.375 0.346 RESID 69 (V): 2.420 -0.277 ----- -0.173 0.374 -0.145 RESID 70 (D): 1.096 0.069 ----- 1.002 1.146 -0.334 RESID 71 (V): 0.328 -0.612 ----- -0.388 -0.177 -1.218 RESID 72 (Q): -1.528 -0.150 ----- 1.631 1.695 -0.277 RESID 73 (N): -0.637 0.151 ----- -0.855 -0.832 1.008 RESID 74 (D): 2.912 0.484 ----- 0.006 -1.615 -0.225 RESID 75 (V): 2.389 0.089 ----- 1.700 -0.420 0.045 RESID 76 (A): -0.890 -0.423 ----- ----- 0.117 0.459 RESID 77 (R): 0.666 ----- ----- 0.212 0.676 -0.036 RESID 78 (M): 2.190 -0.425 ----- 0.519 1.887 0.245 RESID 79 (I): 0.220 -0.132 ----- 0.909 1.317 -0.506 RESID 80 (T): 1.509 0.365 ----- -0.044 0.572 0.443 RESID 81 (N): -0.677 -0.129 ----- -1.289 -0.720 0.786 RESID 82 (A): -2.286 -0.315 ----- 0.207 0.454 -0.842 RESID 83 (L): 0.918 0.125 ----- -1.343 -0.765 -0.230 RESID 84 (E): -0.776 0.130 ----- -1.444 0.595 0.021 RESID 85 (Y): -2.905 -0.329 ----- 1.067 1.630 -0.008 RESID 86 (N): -3.294 -0.057 ----- 0.777 3.069 -0.485 RESID 87 (A): -0.453 0.044 ----- -1.103 1.049 1.273 RESID 88 (K): 0.140 -2.204 ----- 2.041 -2.513 0.867 RESID 89 (G): 3.748 ----- ----- 0.538 ----- -1.421 RESID 90 (S): 0.572 -0.189 ----- 0.808 2.104 0.110 RESID 91 (T): -1.059 -0.311 ----- -0.540 -0.930 0.191 RESID 92 (W): -0.625 -0.010 ----- 0.219 -0.414 -0.792 RESID 93 (Y): -0.237 -0.463 ----- 1.517 2.057 0.060 RESID 94 (Q): -2.184 0.370 ----- -0.073 0.317 0.756 RESID 95 (E): 0.840 0.293 ----- 0.465 -0.440 0.124 RESID 96 (A): 1.004 0.017 ----- 1.064 -0.485 0.318 RESID 97 (M): 0.211 0.199 ----- -1.276 -1.526 0.550 RESID 98 (S): 1.362 0.120 ----- 0.098 ----- -0.248 RESID 99 (F): 1.599 -0.100 ----- 1.196 -0.534 0.160 RESID 100 (R): 2.130 -0.194 ----- 0.574 -0.140 0.577 RESID 101 (K): -1.164 0.015 ----- 0.122 1.254 0.177 RESID 102 (T): -4.376 0.224 ----- 0.665 2.365 -0.301 RESID 103 (Y): 0.350 -0.015 ----- 0.051 -1.984 0.816 RESID 104 (L): 8.895 -0.599 ----- 0.384 -1.535 0.132 RESID 105 (D): 1.666 -0.040 ----- 0.313 0.023 -0.508 RESID 106 (L): 2.288 -0.286 ----- 2.895 -0.492 0.372 RESID 107 (A): 6.042 -1.685 ----- 4.234 -2.361 0.840 RESID 108 (R): 2.311 -0.431 ----- 2.359 -0.966 -0.373 RESID 109 (Q): -0.665 -0.186 ----- -0.011 0.287 0.585 RESID 110 (S): -1.150 0.005 ----- 1.085 0.563 -0.979 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 102 Average Difference: -0.609 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 102 Average Difference: 0.065 +/- 0.512 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 107 Average Difference: -0.318 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 101 Average Difference: -0.266 +/- 1.710 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 102 Average Difference: -0.118 +/- 0.567 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.853 -0.374 RESID 2 (S): CA 58.201 58.201 57.743 0.458 RESID 2 (S): CB 63.944 63.944 64.384 -0.440 RESID 3 (K): N 122.735 122.735 122.646 0.089 RESID 3 (K): HA 4.302 4.302 4.448 -0.146 RESID 3 (K): CA 56.824 56.824 56.651 0.173 RESID 3 (K): CB 33.020 33.020 34.785 -1.765 RESID 3 (K): H 8.372 8.372 8.486 -0.114 RESID 4 (N): N 120.046 120.046 117.240 2.806 RESID 4 (N): HA 4.649 4.649 4.512 0.137 RESID 4 (N): CA 53.347 53.347 54.117 -0.770 RESID 4 (N): CB 38.932 38.932 37.685 1.247 RESID 4 (N): H 8.602 8.602 8.851 -0.249 RESID 5 (E): N 121.760 121.760 116.924 4.836 RESID 5 (E): HA 4.242 4.242 4.231 0.011 RESID 5 (E): CA 56.936 56.936 57.253 -0.317 RESID 5 (E): CB 30.339 30.339 30.257 0.082 RESID 5 (E): H 8.438 8.438 8.243 0.195 RESID 6 (R): N 120.975 120.975 119.483 1.492 RESID 6 (R): HA 4.288 4.288 4.496 -0.208 RESID 6 (R): CA 56.283 56.283 55.424 0.859 RESID 6 (R): CB 30.593 30.593 32.424 -1.831 RESID 6 (R): H 8.356 8.356 7.743 0.613 RESID 7 (D): N 121.521 121.521 120.331 1.190 RESID 7 (D): HA 4.654 4.654 4.811 -0.157 RESID 7 (D): CA 54.654 54.654 54.172 0.482 RESID 7 (D): CB 41.219 41.219 42.425 -1.206 RESID 7 (D): H 8.388 8.388 8.429 -0.041 RESID 8 (T): N 113.888 113.888 112.318 1.570 RESID 8 (T): HA 4.436 4.436 4.157 0.279 RESID 8 (T): CA 61.387 61.387 63.104 -1.717 RESID 8 (T): CB 69.623 69.623 68.246 1.377 RESID 8 (T): H 8.148 8.148 8.365 -0.217 RESID 9 (S): N 117.862 117.862 114.052 3.810 RESID 9 (S): HA 4.482 4.482 4.398 0.084 RESID 9 (S): CA 59.079 59.079 58.201 0.878 RESID 9 (S): CB 64.154 64.154 63.877 0.277 RESID 9 (S): H 8.400 8.400 8.003 0.397 RESID 10 (F): N 124.125 124.125 118.562 5.563 RESID 10 (F): CA 55.526 55.526 56.005 -0.479 RESID 10 (F): CB 41.210 41.210 40.132 1.078 RESID 10 (F): H 8.319 8.319 7.692 0.627 RESID 11 (N): HA 4.617 4.617 5.002 -0.385 RESID 11 (N): CA 50.779 50.779 52.034 -1.255 RESID 11 (N): CB 37.108 37.108 38.763 -1.655 RESID 12 (K): N 125.928 125.928 125.239 0.689 RESID 12 (K): HA 2.998 2.998 3.922 -0.924 RESID 12 (K): CA 60.936 60.936 59.154 1.782 RESID 12 (K): CB 32.665 32.665 32.090 0.575 RESID 12 (K): H 7.891 7.891 8.218 -0.327 RESID 13 (N): N 115.119 115.119 117.745 -2.626 RESID 13 (N): HA 4.298 4.298 4.457 -0.159 RESID 13 (N): CA 56.575 56.575 55.694 0.881 RESID 13 (N): CB 37.894 37.894 37.224 0.670 RESID 13 (N): H 8.658 8.658 8.436 0.222 RESID 14 (G): N 108.366 108.366 109.019 -0.653 RESID 14 (G): CA 47.721 47.721 47.268 0.453 RESID 14 (G): H 7.767 7.767 8.106 -0.339 RESID 15 (C): N 120.383 120.383 121.572 -1.189 RESID 15 (C): HA 4.231 4.231 4.338 -0.107 RESID 15 (C): CA 65.697 65.697 62.489 3.208 RESID 15 (C): CB 26.602 26.602 27.549 -0.947 RESID 15 (C): H 8.323 8.323 7.244 1.079 RESID 16 (L): N 120.420 120.420 122.385 -1.965 RESID 16 (L): HA 4.074 4.074 4.031 0.043 RESID 16 (L): CA 58.346 58.346 58.549 -0.203 RESID 16 (L): CB 41.010 41.010 41.877 -0.867 RESID 16 (L): H 8.126 8.126 8.017 0.109 RESID 17 (V): N 123.733 123.733 116.781 6.952 RESID 17 (V): HA 3.647 3.647 3.701 -0.054 RESID 17 (V): CA 66.885 66.885 65.416 1.469 RESID 17 (V): CB 31.753 31.753 30.845 0.908 RESID 17 (V): H 8.360 8.360 8.134 0.226 RESID 18 (F): N 121.885 121.885 121.507 0.378 RESID 18 (F): HA 4.474 4.474 4.248 0.226 RESID 18 (F): CA 59.090 59.090 62.215 -3.125 RESID 18 (F): CB 39.585 39.585 39.467 0.118 RESID 18 (F): H 8.552 8.552 7.863 0.689 RESID 19 (V): N 116.866 116.866 115.305 1.561 RESID 19 (V): HA 3.264 3.264 3.124 0.140 RESID 19 (V): CA 67.236 67.236 66.012 1.224 RESID 19 (V): CB 31.439 31.439 30.667 0.772 RESID 19 (V): H 8.150 8.150 8.204 -0.054 RESID 20 (S): N 116.718 116.718 117.301 -0.583 RESID 20 (S): HA 4.155 4.155 3.841 0.314 RESID 20 (S): CA 62.654 62.654 61.642 1.012 RESID 20 (S): H 8.154 8.154 7.906 0.248 RESID 21 (R): N 122.066 122.066 120.791 1.275 RESID 21 (R): HA 4.197 4.197 3.923 0.274 RESID 21 (R): CA 58.669 58.669 58.327 0.342 RESID 21 (R): CB 29.901 29.901 29.157 0.744 RESID 21 (R): H 8.517 8.517 7.729 0.788 RESID 22 (L): N 120.129 120.129 121.128 -0.999 RESID 22 (L): HA 3.757 3.757 3.848 -0.091 RESID 22 (L): CA 57.837 57.837 58.450 -0.613 RESID 22 (L): CB 42.262 42.262 41.477 0.785 RESID 22 (L): H 7.962 7.962 7.280 0.682 RESID 23 (W): N 119.889 119.889 117.742 2.147 RESID 23 (W): HA 3.622 3.622 4.589 -0.967 RESID 23 (W): CA 61.889 61.889 57.908 3.981 RESID 23 (W): CB 28.090 28.090 28.153 -0.063 RESID 23 (W): H 8.846 8.846 7.849 0.997 RESID 24 (D): N 118.120 118.120 117.666 0.454 RESID 24 (D): HA 4.551 4.551 4.459 0.092 RESID 24 (D): CA 56.694 56.694 56.330 0.364 RESID 24 (D): CB 40.935 40.935 41.305 -0.370 RESID 24 (D): H 7.946 7.946 7.306 0.640 RESID 25 (L): N 120.219 120.219 119.657 0.562 RESID 25 (L): HA 4.169 4.169 3.765 0.404 RESID 25 (L): CA 56.130 56.130 56.513 -0.383 RESID 25 (L): CB 42.779 42.779 42.608 0.172 RESID 25 (L): H 7.779 7.779 7.503 0.276 RESID 26 (D): N 118.912 118.912 117.123 1.789 RESID 26 (D): HA 4.832 4.832 4.516 0.316 RESID 26 (D): CA 51.875 51.875 53.429 -1.554 RESID 26 (D): CB 39.658 39.658 39.482 0.176 RESID 26 (D): H 7.576 7.576 8.114 -0.538 RESID 27 (K): N 126.220 126.220 123.652 2.568 RESID 27 (K): CA 58.093 58.093 59.179 -1.086 RESID 27 (K): CB 32.293 32.293 32.554 -0.261 RESID 27 (K): H 7.874 7.874 8.039 -0.165 RESID 28 (L): HA 4.109 4.109 4.157 -0.048 RESID 28 (L): CA 55.009 55.009 56.257 -1.248 RESID 28 (L): CB 41.765 41.765 42.034 -0.269 RESID 29 (G): N 110.548 110.548 107.266 3.282 RESID 29 (G): CA 45.767 45.767 45.798 -0.031 RESID 29 (G): H 7.291 7.291 8.172 -0.881 RESID 30 (M): N 121.581 121.581 125.128 -3.547 RESID 30 (M): HA 3.665 3.665 4.605 -0.940 RESID 30 (M): CA 57.567 57.567 55.549 2.018 RESID 30 (M): CB 31.869 31.869 31.642 0.227 RESID 30 (M): H 8.457 8.457 7.863 0.594 RESID 31 (F): N 123.012 123.012 125.966 -2.954 RESID 31 (F): HA 4.970 4.970 4.679 0.291 RESID 31 (F): CA 56.453 56.453 56.977 -0.524 RESID 31 (F): CB 39.376 39.376 41.349 -1.973 RESID 31 (F): H 10.538 10.538 8.341 2.197 RESID 32 (H): N 117.612 117.612 119.926 -2.314 RESID 32 (H): HA 3.708 3.708 4.636 -0.928 RESID 32 (H): CA 57.674 57.674 55.499 2.175 RESID 32 (H): CB 31.586 31.586 28.939 2.647 RESID 32 (H): H 6.500 6.500 8.076 -1.576 RESID 33 (H): N 114.240 114.240 116.471 -2.231 RESID 33 (H): CB 42.106 42.106 30.838 11.268 RESID 33 (H): H 8.256 8.256 7.646 0.609 RESID 34 (P): HA 4.334 4.334 4.301 0.033 RESID 34 (P): CA 62.692 62.692 62.474 0.218 RESID 34 (P): CB 31.967 31.967 32.365 -0.398 RESID 35 (V): N 124.101 124.101 121.067 3.034 RESID 35 (V): HA 3.621 3.621 3.894 -0.273 RESID 35 (V): CA 62.897 62.897 61.663 1.234 RESID 35 (V): CB 32.334 32.334 32.557 -0.223 RESID 35 (V): H 8.429 8.429 8.012 0.417 RESID 36 (S): N 122.295 122.295 123.142 -0.847 RESID 36 (S): HA 4.477 4.477 4.401 0.076 RESID 36 (S): CA 56.878 56.878 58.414 -1.536 RESID 36 (S): CB 63.981 63.981 64.400 -0.419 RESID 36 (S): H 8.665 8.665 8.584 0.081 RESID 37 (A): N 130.225 130.225 129.091 1.134 RESID 37 (A): HA 4.103 4.103 4.133 -0.030 RESID 37 (A): CA 53.958 53.958 54.501 -0.543 RESID 37 (A): CB 18.481 18.481 18.474 0.007 RESID 37 (A): H 8.926 8.926 8.591 0.335 RESID 38 (E): N 115.484 115.484 117.250 -1.766 RESID 38 (E): HA 3.979 3.979 4.093 -0.114 RESID 38 (E): CA 58.258 58.258 58.679 -0.421 RESID 38 (E): CB 29.716 29.716 28.975 0.741 RESID 38 (E): H 7.994 7.994 8.665 -0.671 RESID 39 (E): N 118.196 118.196 117.337 0.859 RESID 39 (E): CA 57.582 57.582 56.936 0.646 RESID 39 (E): CB 30.764 30.764 30.960 -0.196 RESID 39 (E): H 7.381 7.381 7.617 -0.236 RESID 40 (L): N 118.767 118.767 121.271 -2.504 RESID 40 (L): CA 52.073 52.073 51.895 0.178 RESID 40 (L): CB 39.898 39.898 43.681 -3.783 RESID 40 (L): H 7.585 7.585 7.878 -0.293 RESID 41 (P): HA 4.597 4.597 4.505 0.092 RESID 41 (P): CA 65.028 65.028 64.983 0.046 RESID 41 (P): CB 32.122 32.122 31.741 0.381 RESID 42 (D): N 114.709 114.709 116.818 -2.109 RESID 42 (D): HA 4.624 4.624 4.688 -0.064 RESID 42 (D): CA 53.883 53.883 52.431 1.452 RESID 42 (D): CB 40.776 40.776 39.614 1.162 RESID 42 (D): H 8.361 8.361 8.509 -0.148 RESID 43 (Y): N 124.466 124.466 120.892 3.574 RESID 43 (Y): HA 3.720 3.720 4.025 -0.305 RESID 43 (Y): CA 62.349 62.349 61.388 0.961 RESID 43 (Y): CB 39.263 39.263 36.534 2.729 RESID 43 (Y): H 7.871 7.871 7.882 -0.011 RESID 44 (H): N 114.631 114.631 117.785 -3.154 RESID 44 (H): HA 4.427 4.427 3.909 0.518 RESID 44 (H): CA 58.183 58.183 59.408 -1.225 RESID 44 (H): CB 29.253 29.253 29.510 -0.257 RESID 44 (H): H 8.703 8.703 7.845 0.858 RESID 45 (T): N 113.031 113.031 110.681 2.350 RESID 45 (T): HA 4.107 4.107 4.214 -0.107 RESID 45 (T): CA 63.732 63.732 64.599 -0.867 RESID 45 (T): CB 69.078 69.078 69.153 -0.075 RESID 45 (T): H 7.446 7.446 7.734 -0.288 RESID 46 (V): N 120.501 120.501 120.532 -0.031 RESID 46 (V): HA 3.906 3.906 3.981 -0.075 RESID 46 (V): CA 64.057 64.057 65.528 -1.471 RESID 46 (V): CB 33.782 33.782 32.974 0.808 RESID 46 (V): H 7.244 7.244 7.559 -0.315 RESID 47 (I): N 121.637 121.637 109.725 11.912 RESID 47 (I): HA 3.982 3.982 4.919 -0.937 RESID 47 (I): CA 57.437 57.437 60.455 -3.018 RESID 47 (I): CB 35.105 35.105 40.507 -5.402 RESID 47 (I): H 8.033 8.033 8.104 -0.071 RESID 48 (K): N 124.243 124.243 119.369 4.874 RESID 48 (K): HA 4.156 4.156 3.360 0.796 RESID 48 (K): CA 57.000 57.000 58.888 -1.888 RESID 48 (K): CB 32.759 32.759 30.974 1.785 RESID 48 (K): H 7.967 7.967 8.304 -0.337 RESID 49 (R): N 118.590 118.590 121.697 -3.107 RESID 49 (R): HA 4.754 4.754 4.672 0.082 RESID 49 (R): CA 53.323 53.323 53.597 -0.274 RESID 49 (R): CB 30.631 30.631 30.626 0.005 RESID 49 (R): H 8.246 8.246 7.952 0.294 RESID 50 (P): HA 4.126 4.126 4.450 -0.324 RESID 50 (P): CA 63.013 63.013 62.102 0.911 RESID 50 (P): CB 32.758 32.758 32.539 0.219 RESID 51 (V): N 120.644 120.644 119.168 1.476 RESID 51 (V): HA 4.327 4.327 4.393 -0.066 RESID 51 (V): CA 62.587 62.587 60.768 1.819 RESID 51 (V): CB 34.832 34.832 34.204 0.628 RESID 51 (V): H 8.260 8.260 8.202 0.058 RESID 52 (D): N 121.640 121.640 125.768 -4.128 RESID 52 (D): HA 4.831 4.831 4.826 0.005 RESID 52 (D): CA 53.352 53.352 52.894 0.458 RESID 52 (D): CB 44.185 44.185 44.547 -0.362 RESID 52 (D): H 7.311 7.311 8.375 -1.064 RESID 53 (L): N 117.277 117.277 123.546 -6.269 RESID 53 (L): HA 6.614 6.614 4.358 2.256 RESID 53 (L): CA 58.591 58.591 57.535 1.056 RESID 53 (L): CB 43.312 43.312 42.638 0.674 RESID 53 (L): H 9.198 9.198 8.454 0.744 RESID 54 (S): N 118.173 118.173 112.973 5.200 RESID 54 (S): CA 63.185 63.185 61.933 1.252 RESID 54 (S): H 8.602 8.602 8.163 0.439 RESID 55 (S): HA 4.308 4.308 4.226 0.082 RESID 55 (S): CA 61.996 61.996 61.552 0.444 RESID 55 (S): CB 62.179 62.179 62.844 -0.665 RESID 56 (I): N 125.099 125.099 122.272 2.827 RESID 56 (I): HA 4.300 4.300 3.766 0.534 RESID 56 (I): CA 65.420 65.420 64.802 0.618 RESID 56 (I): CB 38.715 38.715 37.775 0.940 RESID 56 (I): H 8.219 8.219 7.623 0.596 RESID 57 (R): N 120.283 120.283 120.251 0.032 RESID 57 (R): HA 3.810 3.810 3.920 -0.110 RESID 57 (R): CA 60.960 60.960 59.472 1.488 RESID 57 (R): CB 30.303 30.303 29.639 0.664 RESID 57 (R): H 8.444 8.444 8.408 0.036 RESID 58 (D): N 117.502 117.502 117.528 -0.026 RESID 58 (D): HA 4.365 4.365 4.519 -0.154 RESID 58 (D): CA 57.577 57.577 56.812 0.765 RESID 58 (D): CB 41.510 41.510 40.600 0.910 RESID 58 (D): H 8.278 8.278 8.218 0.060 RESID 59 (G): N 106.787 106.787 108.856 -2.069 RESID 59 (G): CA 47.719 47.719 47.291 0.428 RESID 59 (G): H 8.211 8.211 7.714 0.497 RESID 60 (I): N 122.919 122.919 121.834 1.085 RESID 60 (I): HA 4.107 4.107 3.916 0.191 RESID 60 (I): CA 66.269 66.269 64.902 1.367 RESID 60 (I): CB 38.276 38.276 38.102 0.174 RESID 60 (I): H 8.754 8.754 8.120 0.634 RESID 61 (E): N 118.586 118.586 119.385 -0.799 RESID 61 (E): HA 4.053 4.053 4.027 0.026 RESID 61 (E): CA 59.736 59.736 58.912 0.824 RESID 61 (E): CB 29.789 29.789 29.599 0.191 RESID 61 (E): H 8.312 8.312 7.743 0.569 RESID 62 (K): N 116.410 116.410 116.426 -0.016 RESID 62 (K): HA 4.265 4.265 4.161 0.104 RESID 62 (K): CA 56.972 56.972 56.705 0.267 RESID 62 (K): CB 33.448 33.448 33.162 0.286 RESID 62 (K): H 8.386 8.386 7.816 0.570 RESID 63 (G): N 108.369 108.369 106.746 1.623 RESID 63 (G): CA 46.529 46.529 44.494 2.035 RESID 63 (G): H 7.794 7.794 7.570 0.224 RESID 64 (T): N 112.951 112.951 115.515 -2.564 RESID 64 (T): HA 3.852 3.852 3.878 -0.026 RESID 64 (T): CA 63.448 63.448 64.774 -1.326 RESID 64 (T): CB 68.247 68.247 69.393 -1.146 RESID 64 (T): H 8.541 8.541 7.776 0.765 RESID 65 (Y): N 118.411 118.411 116.865 1.546 RESID 65 (Y): HA 4.500 4.500 4.401 0.099 RESID 65 (Y): CA 57.596 57.596 56.903 0.693 RESID 65 (Y): CB 40.730 40.730 38.290 2.440 RESID 65 (Y): H 7.191 7.191 7.500 -0.309 RESID 66 (A): N 123.133 123.133 125.825 -2.692 RESID 66 (A): HA 3.917 3.917 4.468 -0.551 RESID 66 (A): CA 52.734 52.734 52.424 0.310 RESID 66 (A): CB 20.379 20.379 19.833 0.546 RESID 66 (A): H 9.032 9.032 8.414 0.618 RESID 67 (T): N 103.589 103.589 107.918 -4.329 RESID 67 (T): HA 4.839 4.839 4.696 0.143 RESID 67 (T): CA 60.855 60.855 61.306 -0.451 RESID 67 (T): CB 73.682 73.682 70.110 3.572 RESID 67 (T): H 7.363 7.363 7.645 -0.282 RESID 68 (D): N 122.642 122.642 122.033 0.609 RESID 68 (D): HA 4.411 4.411 4.450 -0.039 RESID 68 (D): CA 57.405 57.405 57.444 -0.039 RESID 68 (D): CB 41.087 41.087 40.273 0.815 RESID 68 (D): H 8.856 8.856 8.830 0.026 RESID 69 (V): N 120.437 120.437 118.499 1.938 RESID 69 (V): HA 3.475 3.475 3.876 -0.401 RESID 69 (V): CA 66.100 66.100 65.486 0.614 RESID 69 (V): CB 31.814 31.814 31.526 0.288 RESID 69 (V): H 7.926 7.926 7.990 -0.064 RESID 70 (D): N 120.353 120.353 119.149 1.204 RESID 70 (D): HA 4.503 4.503 4.421 0.082 RESID 70 (D): CA 58.077 58.077 57.647 0.430 RESID 70 (D): CB 41.656 41.656 40.773 0.883 RESID 70 (D): H 7.752 7.752 8.191 -0.439 RESID 71 (V): N 120.008 120.008 119.222 0.786 RESID 71 (V): HA 3.011 3.011 3.586 -0.575 RESID 71 (V): CA 66.773 66.773 67.028 -0.255 RESID 71 (V): CB 31.227 31.227 31.320 -0.093 RESID 71 (V): H 6.981 6.981 8.130 -1.149 RESID 72 (Q): N 118.564 118.564 120.046 -1.482 RESID 72 (Q): HA 3.824 3.824 4.003 -0.179 RESID 72 (Q): CA 60.831 60.831 59.231 1.599 RESID 72 (Q): CB 29.890 29.890 28.198 1.692 RESID 72 (Q): H 7.853 7.853 8.262 -0.409 RESID 73 (N): N 117.665 117.665 118.480 -0.815 RESID 73 (N): HA 4.595 4.595 4.467 0.128 RESID 73 (N): CA 55.341 55.341 56.378 -1.037 RESID 73 (N): CB 37.472 37.472 38.295 -0.823 RESID 73 (N): H 9.084 9.084 8.111 0.973 RESID 74 (D): N 124.148 124.148 120.951 3.197 RESID 74 (D): HA 4.845 4.845 4.382 0.463 RESID 74 (D): CA 57.394 57.394 57.594 -0.200 RESID 74 (D): CB 39.400 39.400 40.993 -1.593 RESID 74 (D): H 7.745 7.745 8.092 -0.347 RESID 75 (V): N 121.980 121.980 115.902 6.078 RESID 75 (V): HA 3.258 3.258 3.581 -0.323 RESID 75 (V): CA 67.125 67.125 66.346 0.779 RESID 75 (V): CB 31.047 31.047 31.393 -0.346 RESID 75 (V): H 7.963 7.963 7.957 0.006 RESID 76 (A): N 121.703 121.703 123.741 -2.038 RESID 76 (A): HA 3.449 3.449 3.895 -0.446 RESID 76 (A): CB 18.165 18.165 18.291 -0.126 RESID 76 (A): H 8.502 8.502 8.153 0.349 RESID 77 (R): N 119.928 119.928 119.258 0.670 RESID 77 (R): CA 58.957 58.957 59.258 -0.301 RESID 77 (R): CB 30.553 30.553 30.337 0.216 RESID 77 (R): H 7.919 7.919 7.986 -0.067 RESID 78 (M): N 120.866 120.866 118.183 2.683 RESID 78 (M): HA 3.692 3.692 4.171 -0.479 RESID 78 (M): CA 59.481 59.481 59.555 -0.074 RESID 78 (M): CB 33.917 33.917 32.662 1.255 RESID 78 (M): H 8.166 8.166 8.043 0.123 RESID 79 (I): N 120.889 120.889 119.824 1.065 RESID 79 (I): HA 3.455 3.455 3.476 -0.021 RESID 79 (I): CA 66.144 66.144 65.659 0.485 RESID 79 (I): CB 38.638 38.638 37.326 1.312 RESID 79 (I): H 7.837 7.837 8.420 -0.583 RESID 80 (T): N 117.486 117.486 114.953 2.533 RESID 80 (T): HA 4.222 4.222 3.910 0.312 RESID 80 (T): CA 67.350 67.350 66.325 1.026 RESID 80 (T): CB 68.820 68.820 68.125 0.695 RESID 80 (T): H 8.586 8.586 8.192 0.394 RESID 81 (N): N 119.977 119.977 121.373 -1.396 RESID 81 (N): HA 4.285 4.285 4.466 -0.181 RESID 81 (N): CA 55.398 55.398 56.366 -0.968 RESID 81 (N): CB 37.743 37.743 38.223 -0.480 RESID 81 (N): H 8.997 8.997 8.176 0.821 RESID 82 (A): N 120.346 120.346 123.353 -3.007 RESID 82 (A): HA 3.892 3.892 4.155 -0.263 RESID 82 (A): CA 55.178 55.178 55.427 -0.249 RESID 82 (A): CB 18.984 18.984 18.679 0.305 RESID 82 (A): H 7.204 7.204 8.083 -0.879 RESID 83 (L): N 119.805 119.805 117.097 2.708 RESID 83 (L): HA 4.173 4.173 4.002 0.171 RESID 83 (L): CA 56.799 56.799 58.259 -1.460 RESID 83 (L): CB 41.423 41.423 41.294 0.129 RESID 83 (L): H 7.918 7.918 8.153 -0.235 RESID 84 (E): N 117.889 117.889 119.372 -1.483 RESID 84 (E): HA 4.210 4.210 4.084 0.126 RESID 84 (E): CA 57.965 57.965 59.111 -1.145 RESID 84 (E): CB 30.087 30.087 29.741 0.346 RESID 84 (E): H 8.031 8.031 7.885 0.146 RESID 85 (Y): N 116.330 116.330 117.980 -1.650 RESID 85 (Y): HA 4.181 4.181 4.494 -0.313 RESID 85 (Y): CA 61.138 61.138 59.712 1.426 RESID 85 (Y): CB 40.665 40.665 39.345 1.320 RESID 85 (Y): H 8.179 8.179 7.862 0.317 RESID 86 (N): N 113.714 113.714 116.942 -3.228 RESID 86 (N): HA 4.457 4.457 4.525 -0.068 RESID 86 (N): CA 53.712 53.712 53.765 -0.053 RESID 86 (N): CB 41.230 41.230 39.385 1.845 RESID 86 (N): H 7.411 7.411 8.194 -0.783 RESID 87 (A): N 122.163 122.163 122.852 -0.689 RESID 87 (A): HA 4.080 4.080 4.480 -0.400 RESID 87 (A): CA 51.768 51.768 52.737 -0.969 RESID 87 (A): CB 19.004 19.004 18.143 0.861 RESID 87 (A): H 8.665 8.665 7.379 1.286 RESID 88 (K): N 124.465 124.465 122.638 1.827 RESID 88 (K): HA 2.170 2.170 4.304 -2.134 RESID 88 (K): CA 58.137 58.137 56.821 1.316 RESID 88 (K): CB 31.508 31.508 34.580 -3.072 RESID 88 (K): H 8.604 8.604 7.993 0.611 RESID 89 (G): N 111.214 111.214 111.743 -0.529 RESID 89 (G): CA 45.256 45.256 44.919 0.337 RESID 89 (G): H 6.965 6.965 8.680 -1.715 RESID 90 (S): N 116.153 116.153 115.282 0.871 RESID 90 (S): HA 4.524 4.524 4.197 0.327 RESID 90 (S): CA 58.340 58.340 61.283 -2.943 RESID 90 (S): CB 66.082 66.082 61.961 4.121 RESID 90 (S): H 8.005 8.005 8.385 -0.380 RESID 91 (T): N 117.085 117.085 117.478 -0.393 RESID 91 (T): HA 3.892 3.892 4.229 -0.337 RESID 91 (T): CA 65.645 65.645 66.844 -1.200 RESID 91 (T): CB 67.919 67.919 69.012 -1.093 RESID 91 (T): H 8.945 8.945 8.331 0.614 RESID 92 (W): N 121.387 121.387 123.025 -1.638 RESID 92 (W): HA 4.266 4.266 4.286 -0.020 RESID 92 (W): CA 60.153 60.153 60.272 -0.119 RESID 92 (W): CB 28.800 28.800 29.367 -0.567 RESID 92 (W): H 7.834 7.834 8.053 -0.219 RESID 93 (Y): N 120.162 120.162 119.445 0.717 RESID 93 (Y): HA 3.729 3.729 4.076 -0.347 RESID 93 (Y): CA 62.268 62.268 61.244 1.024 RESID 93 (Y): CB 40.168 40.168 37.916 2.252 RESID 93 (Y): H 7.640 7.640 8.631 -0.991 RESID 94 (Q): N 116.090 116.090 117.708 -1.618 RESID 94 (Q): HA 4.031 4.031 3.728 0.303 RESID 94 (Q): CA 59.147 59.147 59.080 0.067 RESID 94 (Q): CB 28.710 28.710 28.529 0.181 RESID 94 (Q): H 8.427 8.427 7.701 0.726 RESID 95 (E): N 120.712 120.712 120.404 0.308 RESID 95 (E): HA 4.253 4.253 4.040 0.213 RESID 95 (E): CA 59.384 59.384 59.439 -0.055 RESID 95 (E): CB 28.593 28.593 29.434 -0.841 RESID 95 (E): H 8.154 8.154 7.987 0.167 RESID 96 (A): N 122.972 122.972 122.348 0.624 RESID 96 (A): HA 4.071 4.071 4.082 -0.011 RESID 96 (A): CA 56.126 56.126 55.075 1.051 RESID 96 (A): CB 17.660 17.660 18.159 -0.499 RESID 96 (A): H 8.293 8.293 8.125 0.168 RESID 97 (M): N 118.331 118.331 117.387 0.944 RESID 97 (M): HA 4.285 4.285 4.154 0.131 RESID 97 (M): CA 57.400 57.400 57.983 -0.583 RESID 97 (M): CB 30.752 30.752 31.881 -1.129 RESID 97 (M): H 8.601 8.601 8.144 0.457 RESID 98 (S): N 116.634 116.634 115.588 1.046 RESID 98 (S): HA 4.311 4.311 4.188 0.123 RESID 98 (S): CA 62.132 62.132 61.462 0.670 RESID 98 (S): H 7.942 7.942 8.134 -0.192 RESID 99 (F): N 123.747 123.747 122.520 1.227 RESID 99 (F): HA 4.128 4.128 4.304 -0.176 RESID 99 (F): CA 61.828 61.828 61.557 0.271 RESID 99 (F): CB 38.295 38.295 39.269 -0.974 RESID 99 (F): H 8.679 8.679 8.326 0.353 RESID 100 (R): N 121.985 121.985 119.426 2.559 RESID 100 (R): HA 4.119 4.119 4.154 -0.035 RESID 100 (R): CA 59.997 59.997 59.332 0.665 RESID 100 (R): CB 29.728 29.728 29.822 -0.094 RESID 100 (R): H 8.862 8.862 8.378 0.484 RESID 101 (K): N 115.069 115.069 116.235 -1.166 RESID 101 (K): HA 4.250 4.250 4.191 0.059 RESID 101 (K): CA 58.261 58.261 58.772 -0.510 RESID 101 (K): CB 33.434 33.434 32.416 1.018 RESID 101 (K): H 7.666 7.666 7.376 0.290 RESID 102 (T): N 108.543 108.543 112.126 -3.583 RESID 102 (T): HA 4.633 4.633 4.520 0.113 RESID 102 (T): CA 62.886 62.886 61.554 1.332 RESID 102 (T): CB 71.786 71.786 69.392 2.393 RESID 102 (T): H 7.559 7.559 8.004 -0.445 RESID 103 (Y): N 122.299 122.299 123.981 -1.682 RESID 103 (Y): HA 4.169 4.169 4.236 -0.067 RESID 103 (Y): CA 62.414 62.414 61.813 0.601 RESID 103 (Y): CB 36.681 36.681 38.620 -1.939 RESID 103 (Y): H 8.795 8.795 8.260 0.535 RESID 104 (L): N 121.843 121.843 115.534 6.309 RESID 104 (L): HA 3.644 3.644 4.237 -0.593 RESID 104 (L): CA 57.552 57.552 58.016 -0.464 RESID 104 (L): CB 40.322 40.322 41.398 -1.076 RESID 104 (L): H 7.528 7.528 7.413 0.115 RESID 105 (D): N 121.854 121.854 119.498 2.356 RESID 105 (D): HA 4.330 4.330 4.428 -0.098 RESID 105 (D): CA 57.395 57.395 57.439 -0.044 RESID 105 (D): CB 40.579 40.579 40.924 -0.345 RESID 105 (D): H 7.788 7.788 7.937 -0.149 RESID 106 (L): N 119.721 119.721 118.635 1.086 RESID 106 (L): HA 3.982 3.982 4.174 -0.192 RESID 106 (L): CA 57.700 57.700 57.168 0.532 RESID 106 (L): CB 41.721 41.721 41.459 0.262 RESID 106 (L): H 7.900 7.900 7.959 -0.059 RESID 107 (A): N 125.543 125.543 119.258 6.285 RESID 107 (A): HA 3.016 3.016 4.596 -1.580 RESID 107 (A): CA 55.647 55.647 51.878 3.769 RESID 107 (A): CB 17.073 17.073 18.675 -1.602 RESID 107 (A): H 8.317 8.317 7.229 1.088 RESID 108 (R): N 120.270 120.270 117.895 2.375 RESID 108 (R): HA 3.954 3.954 4.293 -0.339 RESID 108 (R): CA 59.464 59.464 57.547 1.917 RESID 108 (R): CB 29.618 29.618 30.839 -1.221 RESID 108 (R): H 7.682 7.682 7.741 -0.059 RESID 109 (Q): N 119.528 119.528 119.195 0.333 RESID 109 (Q): HA 3.979 3.979 4.239 -0.260 RESID 109 (Q): CA 58.464 58.464 58.514 -0.050 RESID 109 (Q): CB 28.978 28.978 28.707 0.271 RESID 109 (Q): H 8.455 8.455 8.429 0.026 RESID 110 (S): N 113.069 113.069 115.340 -2.271 RESID 110 (S): HA 4.335 4.335 4.378 -0.043 RESID 110 (S): CA 59.317 59.317 58.282 1.035 RESID 110 (S): CB 64.083 64.083 63.578 0.505 RESID 110 (S): H 7.394 7.394 8.218 -0.824 N HA C CA CB H RESID 3 (K): 0.089 -0.146 ----- 0.173 -1.765 -0.114 RESID 4 (N): 2.806 0.137 ----- -0.770 1.247 -0.249 RESID 5 (E): 4.836 0.011 ----- -0.317 0.082 0.195 RESID 6 (R): 1.492 -0.208 ----- 0.859 -1.831 0.613 RESID 7 (D): 1.190 -0.157 ----- 0.482 -1.206 -0.041 RESID 8 (T): 1.570 0.279 ----- -1.717 1.377 -0.217 RESID 9 (S): 3.810 0.084 ----- 0.878 0.277 0.397 RESID 10 (F): 5.563 ----- ----- -0.479 1.078 0.627 RESID 11 (N): ----- -0.385 ----- -1.255 -1.655 ----- RESID 12 (K): 0.689 -0.924 ----- 1.782 0.575 -0.327 RESID 13 (N): -2.626 -0.159 ----- 0.881 0.670 0.222 RESID 14 (G): -0.653 ----- ----- 0.453 ----- -0.339 RESID 15 (C): -1.189 -0.107 ----- 3.208 -0.947 1.079 RESID 16 (L): -1.965 0.043 ----- -0.203 -0.867 0.109 RESID 17 (V): 6.952 -0.054 ----- 1.469 0.908 0.226 RESID 18 (F): 0.378 0.226 ----- -3.125 0.118 0.689 RESID 19 (V): 1.561 0.140 ----- 1.224 0.772 -0.054 RESID 20 (S): -0.583 0.314 ----- 1.012 ----- 0.248 RESID 21 (R): 1.275 0.274 ----- 0.342 0.744 0.788 RESID 22 (L): -0.999 -0.091 ----- -0.613 0.785 0.682 RESID 23 (W): 2.147 -0.967 ----- 3.981 -0.063 0.997 RESID 24 (D): 0.454 0.092 ----- 0.364 -0.370 0.640 RESID 25 (L): 0.562 0.404 ----- -0.383 0.172 0.276 RESID 26 (D): 1.789 0.316 ----- -1.554 0.176 -0.538 RESID 27 (K): 2.568 ----- ----- -1.086 -0.261 -0.165 RESID 28 (L): ----- -0.048 ----- -1.248 -0.269 ----- RESID 29 (G): 3.282 ----- ----- -0.031 ----- -0.881 RESID 30 (M): -3.547 -0.940 ----- 2.018 0.227 0.594 RESID 31 (F): -2.954 0.291 ----- -0.524 -1.973 2.197 RESID 32 (H): -2.314 -0.928 ----- 2.175 2.647 -1.576 RESID 33 (H): -2.231 ----- ----- ----- 11.268 0.609 RESID 34 (P): ----- 0.033 ----- 0.218 -0.398 ----- RESID 35 (V): 3.034 -0.273 ----- 1.234 -0.223 0.417 RESID 36 (S): -0.847 0.076 ----- -1.536 -0.419 0.081 RESID 37 (A): 1.134 -0.030 ----- -0.543 0.007 0.335 RESID 38 (E): -1.766 -0.114 ----- -0.421 0.741 -0.671 RESID 39 (E): 0.859 ----- ----- 0.646 -0.196 -0.236 RESID 40 (L): -2.504 ----- ----- 0.178 -3.783 -0.293 RESID 41 (P): ----- 0.092 ----- 0.046 0.381 ----- RESID 42 (D): -2.109 -0.064 ----- 1.452 1.162 -0.148 RESID 43 (Y): 3.574 -0.305 ----- 0.961 2.729 -0.011 RESID 44 (H): -3.154 0.518 ----- -1.225 -0.257 0.858 RESID 45 (T): 2.350 -0.107 ----- -0.867 -0.075 -0.288 RESID 46 (V): -0.031 -0.075 ----- -1.471 0.808 -0.315 RESID 47 (I): 11.912 -0.937 ----- -3.018 -5.402 -0.071 RESID 48 (K): 4.874 0.796 ----- -1.888 1.785 -0.337 RESID 49 (R): -3.107 0.082 ----- -0.274 0.005 0.294 RESID 50 (P): ----- -0.324 ----- 0.911 0.219 ----- RESID 51 (V): 1.476 -0.066 ----- 1.819 0.628 0.058 RESID 52 (D): -4.128 0.005 ----- 0.458 -0.362 -1.064 RESID 53 (L): -6.269 2.256 ----- 1.056 0.674 0.744 RESID 54 (S): 5.200 ----- ----- 1.252 ----- 0.439 RESID 55 (S): ----- 0.082 ----- 0.444 -0.665 ----- RESID 56 (I): 2.827 0.534 ----- 0.618 0.940 0.596 RESID 57 (R): 0.032 -0.110 ----- 1.488 0.664 0.036 RESID 58 (D): -0.026 -0.154 ----- 0.765 0.910 0.060 RESID 59 (G): -2.069 ----- ----- 0.428 ----- 0.497 RESID 60 (I): 1.085 0.191 ----- 1.367 0.174 0.634 RESID 61 (E): -0.799 0.026 ----- 0.824 0.191 0.569 RESID 62 (K): -0.016 0.104 ----- 0.267 0.286 0.570 RESID 63 (G): 1.623 ----- ----- 2.035 ----- 0.224 RESID 64 (T): -2.564 -0.026 ----- -1.326 -1.146 0.765 RESID 65 (Y): 1.546 0.099 ----- 0.693 2.440 -0.309 RESID 66 (A): -2.692 -0.551 ----- 0.310 0.546 0.618 RESID 67 (T): -4.329 0.143 ----- -0.451 3.572 -0.282 RESID 68 (D): 0.609 -0.039 ----- -0.039 0.815 0.026 RESID 69 (V): 1.938 -0.401 ----- 0.614 0.288 -0.064 RESID 70 (D): 1.204 0.082 ----- 0.430 0.883 -0.439 RESID 71 (V): 0.786 -0.575 ----- -0.255 -0.093 -1.149 RESID 72 (Q): -1.482 -0.179 ----- 1.599 1.692 -0.409 RESID 73 (N): -0.815 0.128 ----- -1.037 -0.823 0.973 RESID 74 (D): 3.197 0.463 ----- -0.200 -1.593 -0.347 RESID 75 (V): 6.078 -0.323 ----- 0.779 -0.346 0.006 RESID 76 (A): -2.038 -0.446 ----- ----- -0.126 0.349 RESID 77 (R): 0.670 ----- ----- -0.301 0.216 -0.067 RESID 78 (M): 2.683 -0.479 ----- -0.074 1.255 0.123 RESID 79 (I): 1.065 -0.021 ----- 0.485 1.312 -0.583 RESID 80 (T): 2.533 0.312 ----- 1.026 0.695 0.394 RESID 81 (N): -1.396 -0.181 ----- -0.968 -0.480 0.821 RESID 82 (A): -3.007 -0.263 ----- -0.249 0.305 -0.879 RESID 83 (L): 2.708 0.171 ----- -1.460 0.129 -0.235 RESID 84 (E): -1.483 0.126 ----- -1.145 0.346 0.146 RESID 85 (Y): -1.650 -0.313 ----- 1.426 1.320 0.317 RESID 86 (N): -3.228 -0.068 ----- -0.053 1.845 -0.783 RESID 87 (A): -0.689 -0.400 ----- -0.969 0.861 1.286 RESID 88 (K): 1.827 -2.134 ----- 1.316 -3.072 0.611 RESID 89 (G): -0.529 ----- ----- 0.337 ----- -1.715 RESID 90 (S): 0.871 0.327 ----- -2.943 4.121 -0.380 RESID 91 (T): -0.393 -0.337 ----- -1.200 -1.093 0.614 RESID 92 (W): -1.638 -0.020 ----- -0.119 -0.567 -0.219 RESID 93 (Y): 0.717 -0.347 ----- 1.024 2.252 -0.991 RESID 94 (Q): -1.618 0.303 ----- 0.067 0.181 0.726 RESID 95 (E): 0.308 0.213 ----- -0.055 -0.841 0.167 RESID 96 (A): 0.624 -0.011 ----- 1.051 -0.499 0.168 RESID 97 (M): 0.944 0.131 ----- -0.583 -1.129 0.457 RESID 98 (S): 1.046 0.123 ----- 0.670 ----- -0.192 RESID 99 (F): 1.227 -0.176 ----- 0.271 -0.974 0.353 RESID 100 (R): 2.559 -0.035 ----- 0.665 -0.094 0.484 RESID 101 (K): -1.166 0.059 ----- -0.510 1.018 0.290 RESID 102 (T): -3.583 0.113 ----- 1.332 2.393 -0.445 RESID 103 (Y): -1.682 -0.067 ----- 0.601 -1.939 0.535 RESID 104 (L): 6.309 -0.593 ----- -0.464 -1.076 0.115 RESID 105 (D): 2.356 -0.098 ----- -0.044 -0.345 -0.149 RESID 106 (L): 1.086 -0.192 ----- 0.532 0.262 -0.059 RESID 107 (A): 6.285 -1.580 ----- 3.769 -1.602 1.088 RESID 108 (R): 2.375 -0.339 ----- 1.917 -1.221 -0.059 RESID 109 (Q): 0.333 -0.260 ----- -0.050 0.271 0.026 RESID 110 (S): -2.271 -0.043 ----- 1.035 0.505 -0.824 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 102 Average Difference: -0.517 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 102 Average Difference: 0.064 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 107 Average Difference: -0.216 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.754 ppm Count: 101 Average Difference: -0.222 +/- 1.748 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 102 Average Difference: -0.103 +/- 0.599 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.130 0.349 RESID 2 (S): CA 58.201 58.201 60.384 -2.183 RESID 2 (S): CB 63.944 63.944 62.902 1.042 RESID 3 (K): N 122.735 122.735 121.740 0.995 RESID 3 (K): HA 4.302 4.302 4.049 0.253 RESID 3 (K): CA 56.824 56.824 57.092 -0.268 RESID 3 (K): CB 33.020 33.020 31.000 2.020 RESID 3 (K): H 8.372 8.372 8.388 -0.016 RESID 4 (N): N 120.046 120.046 114.556 5.490 RESID 4 (N): HA 4.649 4.649 4.452 0.197 RESID 4 (N): CA 53.347 53.347 54.139 -0.792 RESID 4 (N): CB 38.932 38.932 38.096 0.836 RESID 4 (N): H 8.602 8.602 8.236 0.366 RESID 5 (E): N 121.760 121.760 120.049 1.711 RESID 5 (E): HA 4.242 4.242 4.140 0.102 RESID 5 (E): CA 56.936 56.936 58.022 -1.086 RESID 5 (E): CB 30.339 30.339 30.399 -0.060 RESID 5 (E): H 8.438 8.438 8.724 -0.286 RESID 6 (R): N 120.975 120.975 116.080 4.895 RESID 6 (R): HA 4.288 4.288 4.141 0.147 RESID 6 (R): CA 56.283 56.283 55.567 0.716 RESID 6 (R): CB 30.593 30.593 31.854 -1.261 RESID 6 (R): H 8.356 8.356 7.443 0.913 RESID 7 (D): N 121.521 121.521 122.645 -1.124 RESID 7 (D): HA 4.654 4.654 4.718 -0.064 RESID 7 (D): CA 54.654 54.654 54.049 0.605 RESID 7 (D): CB 41.219 41.219 40.962 0.257 RESID 7 (D): H 8.388 8.388 8.291 0.097 RESID 8 (T): N 113.888 113.888 109.277 4.611 RESID 8 (T): HA 4.436 4.436 3.885 0.551 RESID 8 (T): CA 61.387 61.387 63.211 -1.824 RESID 8 (T): CB 69.623 69.623 67.896 1.727 RESID 8 (T): H 8.148 8.148 7.898 0.250 RESID 9 (S): N 117.862 117.862 113.106 4.756 RESID 9 (S): HA 4.482 4.482 4.683 -0.201 RESID 9 (S): CA 59.079 59.079 58.270 0.809 RESID 9 (S): CB 64.154 64.154 64.627 -0.473 RESID 9 (S): H 8.400 8.400 7.635 0.765 RESID 10 (F): N 124.125 124.125 117.871 6.254 RESID 10 (F): CA 55.526 55.526 56.091 -0.565 RESID 10 (F): CB 41.210 41.210 40.493 0.717 RESID 10 (F): H 8.319 8.319 7.464 0.855 RESID 11 (N): HA 4.617 4.617 4.854 -0.237 RESID 11 (N): CA 50.779 50.779 52.062 -1.284 RESID 11 (N): CB 37.108 37.108 38.673 -1.565 RESID 12 (K): N 125.928 125.928 124.483 1.445 RESID 12 (K): HA 2.998 2.998 3.938 -0.940 RESID 12 (K): CA 60.936 60.936 59.016 1.920 RESID 12 (K): CB 32.665 32.665 32.206 0.459 RESID 12 (K): H 7.891 7.891 7.915 -0.024 RESID 13 (N): N 115.119 115.119 117.443 -2.324 RESID 13 (N): HA 4.298 4.298 4.452 -0.154 RESID 13 (N): CA 56.575 56.575 55.443 1.132 RESID 13 (N): CB 37.894 37.894 37.406 0.488 RESID 13 (N): H 8.658 8.658 8.430 0.228 RESID 14 (G): N 108.366 108.366 109.055 -0.689 RESID 14 (G): CA 47.721 47.721 47.402 0.319 RESID 14 (G): H 7.767 7.767 7.960 -0.193 RESID 15 (C): N 120.383 120.383 121.754 -1.371 RESID 15 (C): HA 4.231 4.231 4.303 -0.072 RESID 15 (C): CA 65.697 65.697 61.123 4.574 RESID 15 (C): CB 26.602 26.602 26.695 -0.093 RESID 15 (C): H 8.323 8.323 7.355 0.968 RESID 16 (L): N 120.420 120.420 121.967 -1.547 RESID 16 (L): HA 4.074 4.074 4.005 0.069 RESID 16 (L): CA 58.346 58.346 58.709 -0.363 RESID 16 (L): CB 41.010 41.010 42.012 -1.002 RESID 16 (L): H 8.126 8.126 8.196 -0.070 RESID 17 (V): N 123.733 123.733 118.768 4.965 RESID 17 (V): HA 3.647 3.647 3.608 0.039 RESID 17 (V): CA 66.885 66.885 66.657 0.228 RESID 17 (V): CB 31.753 31.753 31.338 0.415 RESID 17 (V): H 8.360 8.360 8.037 0.323 RESID 18 (F): N 121.885 121.885 121.601 0.284 RESID 18 (F): HA 4.474 4.474 4.107 0.367 RESID 18 (F): CA 59.090 59.090 62.151 -3.062 RESID 18 (F): CB 39.585 39.585 39.145 0.440 RESID 18 (F): H 8.552 8.552 8.019 0.533 RESID 19 (V): N 116.866 116.866 118.563 -1.697 RESID 19 (V): HA 3.264 3.264 3.252 0.012 RESID 19 (V): CA 67.236 67.236 66.145 1.091 RESID 19 (V): CB 31.439 31.439 29.999 1.440 RESID 19 (V): H 8.150 8.150 8.430 -0.280 RESID 20 (S): N 116.718 116.718 115.927 0.791 RESID 20 (S): HA 4.155 4.155 4.279 -0.124 RESID 20 (S): CA 62.654 62.654 62.130 0.524 RESID 20 (S): H 8.154 8.154 8.216 -0.062 RESID 21 (R): N 122.066 122.066 121.517 0.549 RESID 21 (R): HA 4.197 4.197 4.128 0.069 RESID 21 (R): CA 58.669 58.669 58.674 -0.005 RESID 21 (R): CB 29.901 29.901 29.674 0.227 RESID 21 (R): H 8.517 8.517 7.791 0.726 RESID 22 (L): N 120.129 120.129 121.033 -0.904 RESID 22 (L): HA 3.757 3.757 3.913 -0.156 RESID 22 (L): CA 57.837 57.837 57.967 -0.130 RESID 22 (L): CB 42.262 42.262 41.586 0.676 RESID 22 (L): H 7.962 7.962 8.105 -0.143 RESID 23 (W): N 119.889 119.889 118.829 1.060 RESID 23 (W): HA 3.622 3.622 4.615 -0.993 RESID 23 (W): CA 61.889 61.889 58.996 2.893 RESID 23 (W): CB 28.090 28.090 28.317 -0.227 RESID 23 (W): H 8.846 8.846 8.057 0.789 RESID 24 (D): N 118.120 118.120 118.146 -0.026 RESID 24 (D): HA 4.551 4.551 4.362 0.189 RESID 24 (D): CA 56.694 56.694 56.907 -0.213 RESID 24 (D): CB 40.935 40.935 40.655 0.280 RESID 24 (D): H 7.946 7.946 7.405 0.541 RESID 25 (L): N 120.219 120.219 114.987 5.232 RESID 25 (L): HA 4.169 4.169 3.554 0.615 RESID 25 (L): CA 56.130 56.130 56.157 -0.027 RESID 25 (L): CB 42.779 42.779 41.951 0.828 RESID 25 (L): H 7.779 7.779 7.420 0.359 RESID 26 (D): N 118.912 118.912 117.498 1.414 RESID 26 (D): HA 4.832 4.832 4.382 0.450 RESID 26 (D): CA 51.875 51.875 53.644 -1.769 RESID 26 (D): CB 39.658 39.658 42.331 -2.673 RESID 26 (D): H 7.576 7.576 7.605 -0.029 RESID 27 (K): N 126.220 126.220 124.821 1.399 RESID 27 (K): CA 58.093 58.093 58.675 -0.582 RESID 27 (K): CB 32.293 32.293 33.294 -1.001 RESID 27 (K): H 7.874 7.874 8.957 -1.083 RESID 28 (L): HA 4.109 4.109 4.627 -0.518 RESID 28 (L): CA 55.009 55.009 55.065 -0.056 RESID 28 (L): CB 41.765 41.765 42.800 -1.035 RESID 29 (G): N 110.548 110.548 108.577 1.971 RESID 29 (G): CA 45.767 45.767 44.921 0.846 RESID 29 (G): H 7.291 7.291 8.257 -0.966 RESID 30 (M): N 121.581 121.581 118.219 3.362 RESID 30 (M): HA 3.665 3.665 4.171 -0.506 RESID 30 (M): CA 57.567 57.567 56.329 1.238 RESID 30 (M): CB 31.869 31.869 30.668 1.201 RESID 30 (M): H 8.457 8.457 8.098 0.359 RESID 31 (F): N 123.012 123.012 118.709 4.303 RESID 31 (F): HA 4.970 4.970 4.975 -0.005 RESID 31 (F): CA 56.453 56.453 57.280 -0.827 RESID 31 (F): CB 39.376 39.376 40.656 -1.280 RESID 31 (F): H 10.538 10.538 7.957 2.581 RESID 32 (H): N 117.612 117.612 115.167 2.445 RESID 32 (H): HA 3.708 3.708 4.253 -0.545 RESID 32 (H): CA 57.674 57.674 57.085 0.589 RESID 32 (H): CB 31.586 31.586 28.988 2.598 RESID 32 (H): H 6.500 6.500 8.695 -2.195 RESID 33 (H): N 114.240 114.240 115.802 -1.562 RESID 33 (H): CB 42.106 42.106 33.376 8.730 RESID 33 (H): H 8.256 8.256 7.779 0.477 RESID 34 (P): HA 4.334 4.334 4.608 -0.274 RESID 34 (P): CA 62.692 62.692 62.400 0.292 RESID 34 (P): CB 31.967 31.967 32.560 -0.593 RESID 35 (V): N 124.101 124.101 121.389 2.712 RESID 35 (V): HA 3.621 3.621 3.954 -0.333 RESID 35 (V): CA 62.897 62.897 62.446 0.451 RESID 35 (V): CB 32.334 32.334 31.762 0.573 RESID 35 (V): H 8.429 8.429 8.230 0.199 RESID 36 (S): N 122.295 122.295 124.260 -1.965 RESID 36 (S): HA 4.477 4.477 4.364 0.113 RESID 36 (S): CA 56.878 56.878 58.164 -1.286 RESID 36 (S): CB 63.981 63.981 64.230 -0.249 RESID 36 (S): H 8.665 8.665 8.450 0.215 RESID 37 (A): N 130.225 130.225 129.504 0.721 RESID 37 (A): HA 4.103 4.103 4.159 -0.056 RESID 37 (A): CA 53.958 53.958 54.192 -0.234 RESID 37 (A): CB 18.481 18.481 18.535 -0.054 RESID 37 (A): H 8.926 8.926 8.604 0.322 RESID 38 (E): N 115.484 115.484 117.421 -1.937 RESID 38 (E): HA 3.979 3.979 4.079 -0.100 RESID 38 (E): CA 58.258 58.258 58.566 -0.308 RESID 38 (E): CB 29.716 29.716 28.894 0.822 RESID 38 (E): H 7.994 7.994 8.439 -0.445 RESID 39 (E): N 118.196 118.196 118.655 -0.459 RESID 39 (E): CA 57.582 57.582 57.251 0.331 RESID 39 (E): CB 30.764 30.764 31.287 -0.523 RESID 39 (E): H 7.381 7.381 7.634 -0.253 RESID 40 (L): N 118.767 118.767 120.790 -2.023 RESID 40 (L): CA 52.073 52.073 52.575 -0.502 RESID 40 (L): CB 39.898 39.898 42.290 -2.392 RESID 40 (L): H 7.585 7.585 7.939 -0.354 RESID 41 (P): HA 4.597 4.597 4.463 0.134 RESID 41 (P): CA 65.028 65.028 64.961 0.067 RESID 41 (P): CB 32.122 32.122 31.741 0.381 RESID 42 (D): N 114.709 114.709 116.043 -1.334 RESID 42 (D): HA 4.624 4.624 4.655 -0.031 RESID 42 (D): CA 53.883 53.883 52.630 1.254 RESID 42 (D): CB 40.776 40.776 39.383 1.393 RESID 42 (D): H 8.361 8.361 8.469 -0.108 RESID 43 (Y): N 124.466 124.466 119.982 4.484 RESID 43 (Y): HA 3.720 3.720 4.092 -0.372 RESID 43 (Y): CA 62.349 62.349 61.109 1.240 RESID 43 (Y): CB 39.263 39.263 36.658 2.605 RESID 43 (Y): H 7.871 7.871 7.835 0.036 RESID 44 (H): N 114.631 114.631 117.131 -2.500 RESID 44 (H): HA 4.427 4.427 3.810 0.617 RESID 44 (H): CA 58.183 58.183 58.774 -0.591 RESID 44 (H): CB 29.253 29.253 29.287 -0.034 RESID 44 (H): H 8.703 8.703 7.956 0.747 RESID 45 (T): N 113.031 113.031 112.276 0.755 RESID 45 (T): HA 4.107 4.107 4.275 -0.168 RESID 45 (T): CA 63.732 63.732 64.243 -0.511 RESID 45 (T): CB 69.078 69.078 69.477 -0.399 RESID 45 (T): H 7.446 7.446 7.690 -0.244 RESID 46 (V): N 120.501 120.501 118.627 1.874 RESID 46 (V): HA 3.906 3.906 3.932 -0.026 RESID 46 (V): CA 64.057 64.057 65.364 -1.306 RESID 46 (V): CB 33.782 33.782 33.184 0.598 RESID 46 (V): H 7.244 7.244 7.185 0.059 RESID 47 (I): N 121.637 121.637 109.773 11.864 RESID 47 (I): HA 3.982 3.982 4.452 -0.470 RESID 47 (I): CA 57.437 57.437 60.411 -2.974 RESID 47 (I): CB 35.105 35.105 40.323 -5.218 RESID 47 (I): H 8.033 8.033 8.014 0.019 RESID 48 (K): N 124.243 124.243 118.517 5.726 RESID 48 (K): HA 4.156 4.156 3.515 0.641 RESID 48 (K): CA 57.000 57.000 57.544 -0.544 RESID 48 (K): CB 32.759 32.759 31.941 0.818 RESID 48 (K): H 7.967 7.967 7.547 0.420 RESID 49 (R): N 118.590 118.590 118.136 0.454 RESID 49 (R): HA 4.754 4.754 4.681 0.073 RESID 49 (R): CA 53.323 53.323 52.035 1.288 RESID 49 (R): CB 30.631 30.631 30.327 0.304 RESID 49 (R): H 8.246 8.246 8.032 0.214 RESID 50 (P): HA 4.126 4.126 4.549 -0.423 RESID 50 (P): CA 63.013 63.013 62.599 0.414 RESID 50 (P): CB 32.758 32.758 32.268 0.490 RESID 51 (V): N 120.644 120.644 122.087 -1.443 RESID 51 (V): HA 4.327 4.327 4.350 -0.023 RESID 51 (V): CA 62.587 62.587 60.407 2.180 RESID 51 (V): CB 34.832 34.832 34.828 0.004 RESID 51 (V): H 8.260 8.260 8.120 0.140 RESID 52 (D): N 121.640 121.640 124.852 -3.212 RESID 52 (D): HA 4.831 4.831 4.846 -0.015 RESID 52 (D): CA 53.352 53.352 53.040 0.312 RESID 52 (D): CB 44.185 44.185 44.444 -0.259 RESID 52 (D): H 7.311 7.311 8.014 -0.703 RESID 53 (L): N 117.277 117.277 122.043 -4.766 RESID 53 (L): HA 6.614 6.614 3.982 2.632 RESID 53 (L): CA 58.591 58.591 58.666 -0.075 RESID 53 (L): CB 43.312 43.312 42.235 1.077 RESID 53 (L): H 9.198 9.198 8.816 0.382 RESID 54 (S): N 118.173 118.173 113.088 5.085 RESID 54 (S): CA 63.185 63.185 62.265 0.920 RESID 54 (S): H 8.602 8.602 8.322 0.280 RESID 55 (S): HA 4.308 4.308 4.186 0.122 RESID 55 (S): CA 61.996 61.996 62.274 -0.278 RESID 55 (S): CB 62.179 62.179 62.824 -0.645 RESID 56 (I): N 125.099 125.099 122.598 2.501 RESID 56 (I): HA 4.300 4.300 3.591 0.709 RESID 56 (I): CA 65.420 65.420 65.846 -0.426 RESID 56 (I): CB 38.715 38.715 37.655 1.060 RESID 56 (I): H 8.219 8.219 8.178 0.041 RESID 57 (R): N 120.283 120.283 120.068 0.215 RESID 57 (R): HA 3.810 3.810 3.971 -0.161 RESID 57 (R): CA 60.960 60.960 59.366 1.594 RESID 57 (R): CB 30.303 30.303 29.675 0.628 RESID 57 (R): H 8.444 8.444 8.091 0.353 RESID 58 (D): N 117.502 117.502 118.124 -0.622 RESID 58 (D): HA 4.365 4.365 4.523 -0.158 RESID 58 (D): CA 57.577 57.577 56.921 0.656 RESID 58 (D): CB 41.510 41.510 40.652 0.858 RESID 58 (D): H 8.278 8.278 8.430 -0.152 RESID 59 (G): N 106.787 106.787 108.736 -1.949 RESID 59 (G): CA 47.719 47.719 47.179 0.540 RESID 59 (G): H 8.211 8.211 8.301 -0.090 RESID 60 (I): N 122.919 122.919 121.681 1.238 RESID 60 (I): HA 4.107 4.107 4.061 0.046 RESID 60 (I): CA 66.269 66.269 62.783 3.486 RESID 60 (I): CB 38.276 38.276 36.978 1.298 RESID 60 (I): H 8.754 8.754 8.280 0.474 RESID 61 (E): N 118.586 118.586 120.143 -1.557 RESID 61 (E): HA 4.053 4.053 4.087 -0.034 RESID 61 (E): CA 59.736 59.736 59.187 0.549 RESID 61 (E): CB 29.789 29.789 29.695 0.094 RESID 61 (E): H 8.312 8.312 7.880 0.432 RESID 62 (K): N 116.410 116.410 116.694 -0.284 RESID 62 (K): HA 4.265 4.265 4.229 0.036 RESID 62 (K): CA 56.972 56.972 56.708 0.264 RESID 62 (K): CB 33.448 33.448 33.130 0.319 RESID 62 (K): H 8.386 8.386 7.869 0.517 RESID 63 (G): N 108.369 108.369 108.441 -0.072 RESID 63 (G): CA 46.529 46.529 44.646 1.883 RESID 63 (G): H 7.794 7.794 7.624 0.170 RESID 64 (T): N 112.951 112.951 115.518 -2.567 RESID 64 (T): HA 3.852 3.852 3.825 0.027 RESID 64 (T): CA 63.448 63.448 65.199 -1.751 RESID 64 (T): CB 68.247 68.247 68.919 -0.672 RESID 64 (T): H 8.541 8.541 8.191 0.350 RESID 65 (Y): N 118.411 118.411 118.825 -0.414 RESID 65 (Y): HA 4.500 4.500 4.312 0.188 RESID 65 (Y): CA 57.596 57.596 56.974 0.622 RESID 65 (Y): CB 40.730 40.730 37.591 3.139 RESID 65 (Y): H 7.191 7.191 7.614 -0.423 RESID 66 (A): N 123.133 123.133 126.113 -2.980 RESID 66 (A): HA 3.917 3.917 4.374 -0.457 RESID 66 (A): CA 52.734 52.734 53.064 -0.330 RESID 66 (A): CB 20.379 20.379 20.392 -0.013 RESID 66 (A): H 9.032 9.032 8.616 0.416 RESID 67 (T): N 103.589 103.589 108.317 -4.728 RESID 67 (T): HA 4.839 4.839 4.515 0.324 RESID 67 (T): CA 60.855 60.855 61.457 -0.602 RESID 67 (T): CB 73.682 73.682 69.810 3.872 RESID 67 (T): H 7.363 7.363 7.471 -0.108 RESID 68 (D): N 122.642 122.642 119.969 2.673 RESID 68 (D): HA 4.411 4.411 4.376 0.035 RESID 68 (D): CA 57.405 57.405 57.291 0.114 RESID 68 (D): CB 41.087 41.087 40.237 0.850 RESID 68 (D): H 8.856 8.856 8.840 0.016 RESID 69 (V): N 120.437 120.437 119.406 1.031 RESID 69 (V): HA 3.475 3.475 3.787 -0.312 RESID 69 (V): CA 66.100 66.100 65.237 0.863 RESID 69 (V): CB 31.814 31.814 31.372 0.442 RESID 69 (V): H 7.926 7.926 7.939 -0.013 RESID 70 (D): N 120.353 120.353 119.353 1.000 RESID 70 (D): HA 4.503 4.503 4.425 0.078 RESID 70 (D): CA 58.077 58.077 57.379 0.698 RESID 70 (D): CB 41.656 41.656 40.610 1.046 RESID 70 (D): H 7.752 7.752 8.134 -0.382 RESID 71 (V): N 120.008 120.008 119.743 0.265 RESID 71 (V): HA 3.011 3.011 3.681 -0.670 RESID 71 (V): CA 66.773 66.773 66.960 -0.187 RESID 71 (V): CB 31.227 31.227 31.255 -0.028 RESID 71 (V): H 6.981 6.981 8.089 -1.108 RESID 72 (Q): N 118.564 118.564 120.412 -1.848 RESID 72 (Q): HA 3.824 3.824 4.031 -0.207 RESID 72 (Q): CA 60.831 60.831 59.511 1.320 RESID 72 (Q): CB 29.890 29.890 28.589 1.301 RESID 72 (Q): H 7.853 7.853 8.341 -0.488 RESID 73 (N): N 117.665 117.665 118.248 -0.583 RESID 73 (N): HA 4.595 4.595 4.394 0.201 RESID 73 (N): CA 55.341 55.341 56.101 -0.760 RESID 73 (N): CB 37.472 37.472 37.695 -0.223 RESID 73 (N): H 9.084 9.084 8.209 0.875 RESID 74 (D): N 124.148 124.148 120.965 3.183 RESID 74 (D): HA 4.845 4.845 4.417 0.428 RESID 74 (D): CA 57.394 57.394 57.089 0.305 RESID 74 (D): CB 39.400 39.400 40.781 -1.381 RESID 74 (D): H 7.745 7.745 8.124 -0.379 RESID 75 (V): N 121.980 121.980 119.192 2.788 RESID 75 (V): HA 3.258 3.258 3.678 -0.420 RESID 75 (V): CA 67.125 67.125 66.773 0.352 RESID 75 (V): CB 31.047 31.047 31.474 -0.427 RESID 75 (V): H 7.963 7.963 8.074 -0.111 RESID 76 (A): N 121.703 121.703 122.717 -1.014 RESID 76 (A): HA 3.449 3.449 3.870 -0.421 RESID 76 (A): CB 18.165 18.165 18.204 -0.039 RESID 76 (A): H 8.502 8.502 8.357 0.145 RESID 77 (R): N 119.928 119.928 118.686 1.242 RESID 77 (R): CA 58.957 58.957 58.834 0.123 RESID 77 (R): CB 30.553 30.553 29.729 0.824 RESID 77 (R): H 7.919 7.919 8.031 -0.112 RESID 78 (M): N 120.866 120.866 119.320 1.546 RESID 78 (M): HA 3.692 3.692 4.459 -0.767 RESID 78 (M): CA 59.481 59.481 59.348 0.133 RESID 78 (M): CB 33.917 33.917 32.700 1.217 RESID 78 (M): H 8.166 8.166 7.998 0.168 RESID 79 (I): N 120.889 120.889 120.000 0.889 RESID 79 (I): HA 3.455 3.455 3.536 -0.081 RESID 79 (I): CA 66.144 66.144 65.301 0.843 RESID 79 (I): CB 38.638 38.638 37.291 1.347 RESID 79 (I): H 7.837 7.837 8.237 -0.400 RESID 80 (T): N 117.486 117.486 116.071 1.415 RESID 80 (T): HA 4.222 4.222 3.917 0.305 RESID 80 (T): CA 67.350 67.350 67.433 -0.083 RESID 80 (T): CB 68.820 68.820 68.282 0.538 RESID 80 (T): H 8.586 8.586 8.220 0.366 RESID 81 (N): N 119.977 119.977 120.667 -0.690 RESID 81 (N): HA 4.285 4.285 4.503 -0.218 RESID 81 (N): CA 55.398 55.398 56.284 -0.886 RESID 81 (N): CB 37.743 37.743 38.449 -0.706 RESID 81 (N): H 8.997 8.997 8.329 0.668 RESID 82 (A): N 120.346 120.346 123.049 -2.703 RESID 82 (A): HA 3.892 3.892 4.350 -0.458 RESID 82 (A): CA 55.178 55.178 54.854 0.324 RESID 82 (A): CB 18.984 18.984 18.599 0.385 RESID 82 (A): H 7.204 7.204 8.191 -0.987 RESID 83 (L): N 119.805 119.805 119.639 0.166 RESID 83 (L): HA 4.173 4.173 4.021 0.152 RESID 83 (L): CA 56.799 56.799 58.043 -1.244 RESID 83 (L): CB 41.423 41.423 42.013 -0.590 RESID 83 (L): H 7.918 7.918 8.108 -0.190 RESID 84 (E): N 117.889 117.889 118.813 -0.924 RESID 84 (E): HA 4.210 4.210 4.199 0.011 RESID 84 (E): CA 57.965 57.965 59.281 -1.316 RESID 84 (E): CB 30.087 30.087 29.812 0.275 RESID 84 (E): H 8.031 8.031 8.170 -0.139 RESID 85 (Y): N 116.330 116.330 118.711 -2.381 RESID 85 (Y): HA 4.181 4.181 4.612 -0.431 RESID 85 (Y): CA 61.138 61.138 59.390 1.748 RESID 85 (Y): CB 40.665 40.665 39.370 1.295 RESID 85 (Y): H 8.179 8.179 7.955 0.224 RESID 86 (N): N 113.714 113.714 117.846 -4.132 RESID 86 (N): HA 4.457 4.457 4.488 -0.031 RESID 86 (N): CA 53.712 53.712 54.314 -0.602 RESID 86 (N): CB 41.230 41.230 38.825 2.405 RESID 86 (N): H 7.411 7.411 7.999 -0.588 RESID 87 (A): N 122.163 122.163 121.928 0.235 RESID 87 (A): HA 4.080 4.080 4.145 -0.065 RESID 87 (A): CA 51.768 51.768 53.222 -1.454 RESID 87 (A): CB 19.004 19.004 17.226 1.778 RESID 87 (A): H 8.665 8.665 7.734 0.931 RESID 88 (K): N 124.465 124.465 120.514 3.951 RESID 88 (K): HA 2.170 2.170 4.292 -2.122 RESID 88 (K): CA 58.137 58.137 56.379 1.758 RESID 88 (K): CB 31.508 31.508 32.328 -0.820 RESID 88 (K): H 8.604 8.604 7.886 0.718 RESID 89 (G): N 111.214 111.214 108.737 2.477 RESID 89 (G): CA 45.256 45.256 45.227 0.029 RESID 89 (G): H 6.965 6.965 8.137 -1.172 RESID 90 (S): N 116.153 116.153 115.155 0.998 RESID 90 (S): HA 4.524 4.524 3.987 0.537 RESID 90 (S): CA 58.340 58.340 61.540 -3.200 RESID 90 (S): CB 66.082 66.082 61.931 4.151 RESID 90 (S): H 8.005 8.005 8.356 -0.351 RESID 91 (T): N 117.085 117.085 117.100 -0.015 RESID 91 (T): HA 3.892 3.892 4.190 -0.298 RESID 91 (T): CA 65.645 65.645 66.433 -0.788 RESID 91 (T): CB 67.919 67.919 68.977 -1.058 RESID 91 (T): H 8.945 8.945 8.307 0.638 RESID 92 (W): N 121.387 121.387 123.426 -2.039 RESID 92 (W): HA 4.266 4.266 4.196 0.070 RESID 92 (W): CA 60.153 60.153 59.991 0.162 RESID 92 (W): CB 28.800 28.800 29.350 -0.550 RESID 92 (W): H 7.834 7.834 7.906 -0.072 RESID 93 (Y): N 120.162 120.162 119.260 0.902 RESID 93 (Y): HA 3.729 3.729 3.981 -0.252 RESID 93 (Y): CA 62.268 62.268 62.228 0.040 RESID 93 (Y): CB 40.168 40.168 37.866 2.302 RESID 93 (Y): H 7.640 7.640 8.457 -0.817 RESID 94 (Q): N 116.090 116.090 117.614 -1.524 RESID 94 (Q): HA 4.031 4.031 3.781 0.250 RESID 94 (Q): CA 59.147 59.147 59.163 -0.016 RESID 94 (Q): CB 28.710 28.710 28.595 0.115 RESID 94 (Q): H 8.427 8.427 7.838 0.589 RESID 95 (E): N 120.712 120.712 120.372 0.340 RESID 95 (E): HA 4.253 4.253 3.903 0.350 RESID 95 (E): CA 59.384 59.384 58.865 0.519 RESID 95 (E): CB 28.593 28.593 28.756 -0.163 RESID 95 (E): H 8.154 8.154 8.025 0.129 RESID 96 (A): N 122.972 122.972 121.530 1.442 RESID 96 (A): HA 4.071 4.071 3.866 0.205 RESID 96 (A): CA 56.126 56.126 55.067 1.059 RESID 96 (A): CB 17.660 17.660 18.248 -0.588 RESID 96 (A): H 8.293 8.293 7.916 0.377 RESID 97 (M): N 118.331 118.331 118.550 -0.219 RESID 97 (M): HA 4.285 4.285 3.941 0.344 RESID 97 (M): CA 57.400 57.400 58.803 -1.403 RESID 97 (M): CB 30.752 30.752 32.075 -1.323 RESID 97 (M): H 8.601 8.601 7.920 0.681 RESID 98 (S): N 116.634 116.634 114.995 1.639 RESID 98 (S): HA 4.311 4.311 4.190 0.121 RESID 98 (S): CA 62.132 62.132 61.206 0.926 RESID 98 (S): H 7.942 7.942 8.208 -0.266 RESID 99 (F): N 123.747 123.747 122.379 1.368 RESID 99 (F): HA 4.128 4.128 4.293 -0.165 RESID 99 (F): CA 61.828 61.828 60.434 1.394 RESID 99 (F): CB 38.295 38.295 38.946 -0.651 RESID 99 (F): H 8.679 8.679 8.355 0.324 RESID 100 (R): N 121.985 121.985 120.044 1.941 RESID 100 (R): HA 4.119 4.119 4.022 0.097 RESID 100 (R): CA 59.997 59.997 59.444 0.553 RESID 100 (R): CB 29.728 29.728 29.873 -0.145 RESID 100 (R): H 8.862 8.862 8.191 0.671 RESID 101 (K): N 115.069 115.069 117.512 -2.443 RESID 101 (K): HA 4.250 4.250 4.121 0.129 RESID 101 (K): CA 58.261 58.261 58.696 -0.435 RESID 101 (K): CB 33.434 33.434 32.211 1.223 RESID 101 (K): H 7.666 7.666 7.480 0.186 RESID 102 (T): N 108.543 108.543 113.113 -4.570 RESID 102 (T): HA 4.633 4.633 4.411 0.222 RESID 102 (T): CA 62.886 62.886 62.156 0.730 RESID 102 (T): CB 71.786 71.786 69.955 1.831 RESID 102 (T): H 7.559 7.559 7.878 -0.319 RESID 103 (Y): N 122.299 122.299 124.451 -2.152 RESID 103 (Y): HA 4.169 4.169 4.091 0.078 RESID 103 (Y): CA 62.414 62.414 62.244 0.170 RESID 103 (Y): CB 36.681 36.681 38.303 -1.622 RESID 103 (Y): H 8.795 8.795 8.211 0.584 RESID 104 (L): N 121.843 121.843 115.666 6.177 RESID 104 (L): HA 3.644 3.644 4.231 -0.587 RESID 104 (L): CA 57.552 57.552 57.956 -0.404 RESID 104 (L): CB 40.322 40.322 41.269 -0.947 RESID 104 (L): H 7.528 7.528 7.354 0.174 RESID 105 (D): N 121.854 121.854 119.586 2.268 RESID 105 (D): HA 4.330 4.330 4.383 -0.053 RESID 105 (D): CA 57.395 57.395 56.783 0.612 RESID 105 (D): CB 40.579 40.579 40.822 -0.243 RESID 105 (D): H 7.788 7.788 7.965 -0.177 RESID 106 (L): N 119.721 119.721 118.668 1.053 RESID 106 (L): HA 3.982 3.982 4.208 -0.226 RESID 106 (L): CA 57.700 57.700 57.156 0.544 RESID 106 (L): CB 41.721 41.721 41.483 0.238 RESID 106 (L): H 7.900 7.900 8.002 -0.102 RESID 107 (A): N 125.543 125.543 119.269 6.274 RESID 107 (A): HA 3.016 3.016 4.373 -1.357 RESID 107 (A): CA 55.647 55.647 52.121 3.526 RESID 107 (A): CB 17.073 17.073 17.430 -0.357 RESID 107 (A): H 8.317 8.317 7.931 0.386 RESID 108 (R): N 120.270 120.270 118.157 2.113 RESID 108 (R): HA 3.954 3.954 4.309 -0.355 RESID 108 (R): CA 59.464 59.464 57.473 1.991 RESID 108 (R): CB 29.618 29.618 30.514 -0.896 RESID 108 (R): H 7.682 7.682 7.778 -0.096 RESID 109 (Q): N 119.528 119.528 120.358 -0.830 RESID 109 (Q): HA 3.979 3.979 4.182 -0.203 RESID 109 (Q): CA 58.464 58.464 58.745 -0.281 RESID 109 (Q): CB 28.978 28.978 28.952 0.026 RESID 109 (Q): H 8.455 8.455 8.181 0.274 RESID 110 (S): N 113.069 113.069 114.155 -1.086 RESID 110 (S): HA 4.335 4.335 4.398 -0.063 RESID 110 (S): CA 59.317 59.317 59.071 0.246 RESID 110 (S): CB 64.083 64.083 63.663 0.420 RESID 110 (S): H 7.394 7.394 7.654 -0.260 N HA C CA CB H RESID 3 (K): 0.995 0.253 ----- -0.268 2.020 -0.016 RESID 4 (N): 5.490 0.197 ----- -0.792 0.836 0.366 RESID 5 (E): 1.711 0.102 ----- -1.086 -0.060 -0.286 RESID 6 (R): 4.895 0.147 ----- 0.716 -1.261 0.913 RESID 7 (D): -1.124 -0.064 ----- 0.605 0.257 0.097 RESID 8 (T): 4.611 0.551 ----- -1.824 1.727 0.250 RESID 9 (S): 4.756 -0.201 ----- 0.809 -0.473 0.765 RESID 10 (F): 6.254 ----- ----- -0.565 0.717 0.855 RESID 11 (N): ----- -0.237 ----- -1.284 -1.565 ----- RESID 12 (K): 1.445 -0.940 ----- 1.920 0.459 -0.024 RESID 13 (N): -2.324 -0.154 ----- 1.132 0.488 0.228 RESID 14 (G): -0.689 ----- ----- 0.319 ----- -0.193 RESID 15 (C): -1.371 -0.072 ----- 4.574 -0.093 0.968 RESID 16 (L): -1.547 0.069 ----- -0.363 -1.002 -0.070 RESID 17 (V): 4.965 0.039 ----- 0.228 0.415 0.323 RESID 18 (F): 0.284 0.367 ----- -3.062 0.440 0.533 RESID 19 (V): -1.697 0.012 ----- 1.091 1.440 -0.280 RESID 20 (S): 0.791 -0.124 ----- 0.524 ----- -0.062 RESID 21 (R): 0.549 0.069 ----- -0.005 0.227 0.726 RESID 22 (L): -0.904 -0.156 ----- -0.130 0.676 -0.143 RESID 23 (W): 1.060 -0.993 ----- 2.893 -0.227 0.789 RESID 24 (D): -0.026 0.189 ----- -0.213 0.280 0.541 RESID 25 (L): 5.232 0.615 ----- -0.027 0.828 0.359 RESID 26 (D): 1.414 0.450 ----- -1.769 -2.673 -0.029 RESID 27 (K): 1.399 ----- ----- -0.582 -1.001 -1.083 RESID 28 (L): ----- -0.518 ----- -0.056 -1.035 ----- RESID 29 (G): 1.971 ----- ----- 0.846 ----- -0.966 RESID 30 (M): 3.362 -0.506 ----- 1.238 1.201 0.359 RESID 31 (F): 4.303 -0.005 ----- -0.827 -1.280 2.581 RESID 32 (H): 2.445 -0.545 ----- 0.589 2.598 -2.195 RESID 33 (H): -1.562 ----- ----- ----- 8.730 0.477 RESID 34 (P): ----- -0.274 ----- 0.292 -0.593 ----- RESID 35 (V): 2.712 -0.333 ----- 0.451 0.573 0.199 RESID 36 (S): -1.965 0.113 ----- -1.286 -0.249 0.215 RESID 37 (A): 0.721 -0.056 ----- -0.234 -0.054 0.322 RESID 38 (E): -1.937 -0.100 ----- -0.308 0.822 -0.445 RESID 39 (E): -0.459 ----- ----- 0.331 -0.523 -0.253 RESID 40 (L): -2.023 ----- ----- -0.502 -2.392 -0.354 RESID 41 (P): ----- 0.134 ----- 0.067 0.381 ----- RESID 42 (D): -1.334 -0.031 ----- 1.254 1.393 -0.108 RESID 43 (Y): 4.484 -0.372 ----- 1.240 2.605 0.036 RESID 44 (H): -2.500 0.617 ----- -0.591 -0.034 0.747 RESID 45 (T): 0.755 -0.168 ----- -0.511 -0.399 -0.244 RESID 46 (V): 1.874 -0.026 ----- -1.306 0.598 0.059 RESID 47 (I): 11.864 -0.470 ----- -2.974 -5.218 0.019 RESID 48 (K): 5.726 0.641 ----- -0.544 0.818 0.420 RESID 49 (R): 0.454 0.073 ----- 1.288 0.304 0.214 RESID 50 (P): ----- -0.423 ----- 0.414 0.490 ----- RESID 51 (V): -1.443 -0.023 ----- 2.180 0.004 0.140 RESID 52 (D): -3.212 -0.015 ----- 0.312 -0.259 -0.703 RESID 53 (L): -4.766 2.632 ----- -0.075 1.077 0.382 RESID 54 (S): 5.085 ----- ----- 0.920 ----- 0.280 RESID 55 (S): ----- 0.122 ----- -0.278 -0.645 ----- RESID 56 (I): 2.501 0.709 ----- -0.426 1.060 0.041 RESID 57 (R): 0.215 -0.161 ----- 1.594 0.628 0.353 RESID 58 (D): -0.622 -0.158 ----- 0.656 0.858 -0.152 RESID 59 (G): -1.949 ----- ----- 0.540 ----- -0.090 RESID 60 (I): 1.238 0.046 ----- 3.486 1.298 0.474 RESID 61 (E): -1.557 -0.034 ----- 0.549 0.094 0.432 RESID 62 (K): -0.284 0.036 ----- 0.264 0.319 0.517 RESID 63 (G): -0.072 ----- ----- 1.883 ----- 0.170 RESID 64 (T): -2.567 0.027 ----- -1.751 -0.672 0.350 RESID 65 (Y): -0.414 0.188 ----- 0.622 3.139 -0.423 RESID 66 (A): -2.980 -0.457 ----- -0.330 -0.013 0.416 RESID 67 (T): -4.728 0.324 ----- -0.602 3.872 -0.108 RESID 68 (D): 2.673 0.035 ----- 0.114 0.850 0.016 RESID 69 (V): 1.031 -0.312 ----- 0.863 0.442 -0.013 RESID 70 (D): 1.000 0.078 ----- 0.698 1.046 -0.382 RESID 71 (V): 0.265 -0.670 ----- -0.187 -0.028 -1.108 RESID 72 (Q): -1.848 -0.207 ----- 1.320 1.301 -0.488 RESID 73 (N): -0.583 0.201 ----- -0.760 -0.223 0.875 RESID 74 (D): 3.183 0.428 ----- 0.305 -1.381 -0.379 RESID 75 (V): 2.788 -0.420 ----- 0.352 -0.427 -0.111 RESID 76 (A): -1.014 -0.421 ----- ----- -0.039 0.145 RESID 77 (R): 1.242 ----- ----- 0.123 0.824 -0.112 RESID 78 (M): 1.546 -0.767 ----- 0.133 1.217 0.168 RESID 79 (I): 0.889 -0.081 ----- 0.843 1.347 -0.400 RESID 80 (T): 1.415 0.305 ----- -0.083 0.538 0.366 RESID 81 (N): -0.690 -0.218 ----- -0.886 -0.706 0.668 RESID 82 (A): -2.703 -0.458 ----- 0.324 0.385 -0.987 RESID 83 (L): 0.166 0.152 ----- -1.244 -0.590 -0.190 RESID 84 (E): -0.924 0.011 ----- -1.316 0.275 -0.139 RESID 85 (Y): -2.381 -0.431 ----- 1.748 1.295 0.224 RESID 86 (N): -4.132 -0.031 ----- -0.602 2.405 -0.588 RESID 87 (A): 0.235 -0.065 ----- -1.454 1.778 0.931 RESID 88 (K): 3.951 -2.122 ----- 1.758 -0.820 0.718 RESID 89 (G): 2.477 ----- ----- 0.029 ----- -1.172 RESID 90 (S): 0.998 0.537 ----- -3.200 4.151 -0.351 RESID 91 (T): -0.015 -0.298 ----- -0.788 -1.058 0.638 RESID 92 (W): -2.039 0.070 ----- 0.162 -0.550 -0.072 RESID 93 (Y): 0.902 -0.252 ----- 0.040 2.302 -0.817 RESID 94 (Q): -1.524 0.250 ----- -0.016 0.115 0.589 RESID 95 (E): 0.340 0.350 ----- 0.519 -0.163 0.129 RESID 96 (A): 1.442 0.205 ----- 1.059 -0.588 0.377 RESID 97 (M): -0.219 0.344 ----- -1.403 -1.323 0.681 RESID 98 (S): 1.639 0.121 ----- 0.926 ----- -0.266 RESID 99 (F): 1.368 -0.165 ----- 1.394 -0.651 0.324 RESID 100 (R): 1.941 0.097 ----- 0.553 -0.145 0.671 RESID 101 (K): -2.443 0.129 ----- -0.435 1.223 0.186 RESID 102 (T): -4.570 0.222 ----- 0.730 1.831 -0.319 RESID 103 (Y): -2.152 0.078 ----- 0.170 -1.622 0.584 RESID 104 (L): 6.177 -0.587 ----- -0.404 -0.947 0.174 RESID 105 (D): 2.268 -0.053 ----- 0.612 -0.243 -0.177 RESID 106 (L): 1.053 -0.226 ----- 0.544 0.238 -0.102 RESID 107 (A): 6.274 -1.357 ----- 3.526 -0.357 0.386 RESID 108 (R): 2.113 -0.355 ----- 1.991 -0.896 -0.096 RESID 109 (Q): -0.830 -0.203 ----- -0.281 0.026 0.274 RESID 110 (S): -1.086 -0.063 ----- 0.246 0.420 -0.260 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 102 Average Difference: -0.684 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 102 Average Difference: 0.035 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 107 Average Difference: -0.160 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.570 ppm Count: 101 Average Difference: -0.339 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 102 Average Difference: -0.091 +/- 0.574 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.555 -0.076 RESID 2 (S): CA 58.201 58.201 57.977 0.224 RESID 2 (S): CB 63.944 63.944 63.760 0.184 RESID 3 (K): N 122.735 122.735 119.360 3.375 RESID 3 (K): HA 4.302 4.302 4.405 -0.103 RESID 3 (K): CA 56.824 56.824 55.453 1.371 RESID 3 (K): CB 33.020 33.020 34.399 -1.379 RESID 3 (K): H 8.372 8.372 8.208 0.164 RESID 4 (N): N 120.046 120.046 118.826 1.220 RESID 4 (N): HA 4.649 4.649 4.866 -0.217 RESID 4 (N): CA 53.347 53.347 52.865 0.481 RESID 4 (N): CB 38.932 38.932 38.898 0.034 RESID 4 (N): H 8.602 8.602 8.499 0.103 RESID 5 (E): N 121.760 121.760 123.509 -1.749 RESID 5 (E): HA 4.242 4.242 4.054 0.188 RESID 5 (E): CA 56.936 56.936 58.435 -1.499 RESID 5 (E): CB 30.339 30.339 30.189 0.150 RESID 5 (E): H 8.438 8.438 8.975 -0.537 RESID 6 (R): N 120.975 120.975 117.505 3.470 RESID 6 (R): HA 4.288 4.288 4.393 -0.105 RESID 6 (R): CA 56.283 56.283 55.905 0.378 RESID 6 (R): CB 30.593 30.593 32.143 -1.550 RESID 6 (R): H 8.356 8.356 7.640 0.716 RESID 7 (D): N 121.521 121.521 114.452 7.069 RESID 7 (D): HA 4.654 4.654 4.777 -0.123 RESID 7 (D): CA 54.654 54.654 54.891 -0.237 RESID 7 (D): CB 41.219 41.219 41.857 -0.638 RESID 7 (D): H 8.388 8.388 8.461 -0.074 RESID 8 (T): N 113.888 113.888 113.009 0.879 RESID 8 (T): HA 4.436 4.436 4.154 0.282 RESID 8 (T): CA 61.387 61.387 65.335 -3.948 RESID 8 (T): CB 69.623 69.623 68.971 0.652 RESID 8 (T): H 8.148 8.148 7.833 0.315 RESID 9 (S): N 117.862 117.862 117.388 0.474 RESID 9 (S): HA 4.482 4.482 4.389 0.093 RESID 9 (S): CA 59.079 59.079 60.391 -1.312 RESID 9 (S): CB 64.154 64.154 62.993 1.161 RESID 9 (S): H 8.400 8.400 8.465 -0.065 RESID 10 (F): N 124.125 124.125 116.730 7.395 RESID 10 (F): CA 55.526 55.526 56.154 -0.627 RESID 10 (F): CB 41.210 41.210 41.332 -0.122 RESID 10 (F): H 8.319 8.319 7.395 0.924 RESID 11 (N): HA 4.617 4.617 4.947 -0.330 RESID 11 (N): CA 50.779 50.779 51.739 -0.960 RESID 11 (N): CB 37.108 37.108 38.176 -1.068 RESID 12 (K): N 125.928 125.928 124.785 1.143 RESID 12 (K): HA 2.998 2.998 3.915 -0.917 RESID 12 (K): CA 60.936 60.936 59.885 1.051 RESID 12 (K): CB 32.665 32.665 32.474 0.191 RESID 12 (K): H 7.891 7.891 7.930 -0.039 RESID 13 (N): N 115.119 115.119 116.915 -1.796 RESID 13 (N): HA 4.298 4.298 4.471 -0.173 RESID 13 (N): CA 56.575 56.575 56.486 0.089 RESID 13 (N): CB 37.894 37.894 38.021 -0.127 RESID 13 (N): H 8.658 8.658 8.526 0.132 RESID 14 (G): N 108.366 108.366 107.611 0.755 RESID 14 (G): CA 47.721 47.721 47.106 0.615 RESID 14 (G): H 7.767 7.767 7.896 -0.129 RESID 15 (C): N 120.383 120.383 121.099 -0.716 RESID 15 (C): HA 4.231 4.231 4.210 0.021 RESID 15 (C): CA 65.697 65.697 62.254 3.443 RESID 15 (C): CB 26.602 26.602 26.710 -0.108 RESID 15 (C): H 8.323 8.323 7.546 0.777 RESID 16 (L): N 120.420 120.420 122.678 -2.258 RESID 16 (L): HA 4.074 4.074 4.090 -0.016 RESID 16 (L): CA 58.346 58.346 58.150 0.196 RESID 16 (L): CB 41.010 41.010 42.005 -0.995 RESID 16 (L): H 8.126 8.126 8.010 0.116 RESID 17 (V): N 123.733 123.733 117.048 6.685 RESID 17 (V): HA 3.647 3.647 3.620 0.027 RESID 17 (V): CA 66.885 66.885 66.413 0.472 RESID 17 (V): CB 31.753 31.753 31.075 0.679 RESID 17 (V): H 8.360 8.360 8.214 0.146 RESID 18 (F): N 121.885 121.885 122.426 -0.541 RESID 18 (F): HA 4.474 4.474 4.220 0.254 RESID 18 (F): CA 59.090 59.090 62.294 -3.204 RESID 18 (F): CB 39.585 39.585 39.489 0.096 RESID 18 (F): H 8.552 8.552 8.176 0.376 RESID 19 (V): N 116.866 116.866 119.635 -2.769 RESID 19 (V): HA 3.264 3.264 3.043 0.221 RESID 19 (V): CA 67.236 67.236 66.512 0.724 RESID 19 (V): CB 31.439 31.439 31.061 0.378 RESID 19 (V): H 8.150 8.150 8.318 -0.168 RESID 20 (S): N 116.718 116.718 115.899 0.819 RESID 20 (S): HA 4.155 4.155 4.154 0.001 RESID 20 (S): CA 62.654 62.654 62.280 0.374 RESID 20 (S): H 8.154 8.154 8.038 0.116 RESID 21 (R): N 122.066 122.066 120.895 1.171 RESID 21 (R): HA 4.197 4.197 3.966 0.231 RESID 21 (R): CA 58.669 58.669 58.266 0.403 RESID 21 (R): CB 29.901 29.901 29.362 0.539 RESID 21 (R): H 8.517 8.517 7.772 0.745 RESID 22 (L): N 120.129 120.129 121.271 -1.142 RESID 22 (L): HA 3.757 3.757 3.874 -0.117 RESID 22 (L): CA 57.837 57.837 57.990 -0.153 RESID 22 (L): CB 42.262 42.262 41.387 0.875 RESID 22 (L): H 7.962 7.962 7.851 0.111 RESID 23 (W): N 119.889 119.889 117.548 2.341 RESID 23 (W): HA 3.622 3.622 4.420 -0.798 RESID 23 (W): CA 61.889 61.889 59.641 2.248 RESID 23 (W): CB 28.090 28.090 28.377 -0.287 RESID 23 (W): H 8.846 8.846 7.958 0.888 RESID 24 (D): N 118.120 118.120 118.082 0.038 RESID 24 (D): HA 4.551 4.551 4.363 0.188 RESID 24 (D): CA 56.694 56.694 57.245 -0.551 RESID 24 (D): CB 40.935 40.935 40.888 0.047 RESID 24 (D): H 7.946 7.946 7.325 0.621 RESID 25 (L): N 120.219 120.219 118.476 1.743 RESID 25 (L): HA 4.169 4.169 3.972 0.197 RESID 25 (L): CA 56.130 56.130 57.050 -0.920 RESID 25 (L): CB 42.779 42.779 42.055 0.724 RESID 25 (L): H 7.779 7.779 7.689 0.090 RESID 26 (D): N 118.912 118.912 118.584 0.328 RESID 26 (D): HA 4.832 4.832 4.614 0.218 RESID 26 (D): CA 51.875 51.875 54.571 -2.696 RESID 26 (D): CB 39.658 39.658 39.871 -0.213 RESID 26 (D): H 7.576 7.576 8.092 -0.516 RESID 27 (K): N 126.220 126.220 124.270 1.950 RESID 27 (K): CA 58.093 58.093 58.744 -0.651 RESID 27 (K): CB 32.293 32.293 32.581 -0.289 RESID 27 (K): H 7.874 7.874 8.059 -0.185 RESID 28 (L): HA 4.109 4.109 4.226 -0.117 RESID 28 (L): CA 55.009 55.009 56.184 -1.175 RESID 28 (L): CB 41.765 41.765 42.579 -0.814 RESID 29 (G): N 110.548 110.548 106.291 4.257 RESID 29 (G): CA 45.767 45.767 45.415 0.352 RESID 29 (G): H 7.291 7.291 7.858 -0.567 RESID 30 (M): N 121.581 121.581 116.624 4.957 RESID 30 (M): HA 3.665 3.665 4.724 -1.059 RESID 30 (M): CA 57.567 57.567 55.021 2.546 RESID 30 (M): CB 31.869 31.869 34.026 -2.157 RESID 30 (M): H 8.457 8.457 7.689 0.768 RESID 31 (F): N 123.012 123.012 121.424 1.588 RESID 31 (F): HA 4.970 4.970 4.446 0.524 RESID 31 (F): CA 56.453 56.453 57.303 -0.850 RESID 31 (F): CB 39.376 39.376 39.676 -0.300 RESID 31 (F): H 10.538 10.538 8.150 2.388 RESID 32 (H): N 117.612 117.612 120.199 -2.587 RESID 32 (H): HA 3.708 3.708 4.840 -1.132 RESID 32 (H): CA 57.674 57.674 55.823 1.851 RESID 32 (H): CB 31.586 31.586 28.776 2.810 RESID 32 (H): H 6.500 6.500 8.474 -1.974 RESID 33 (H): N 114.240 114.240 118.708 -4.468 RESID 33 (H): CB 42.106 42.106 32.731 9.375 RESID 33 (H): H 8.256 8.256 8.188 0.068 RESID 34 (P): HA 4.334 4.334 4.586 -0.252 RESID 34 (P): CA 62.692 62.692 62.591 0.101 RESID 34 (P): CB 31.967 31.967 32.438 -0.471 RESID 35 (V): N 124.101 124.101 117.522 6.579 RESID 35 (V): HA 3.621 3.621 4.130 -0.509 RESID 35 (V): CA 62.897 62.897 61.823 1.074 RESID 35 (V): CB 32.334 32.334 32.115 0.219 RESID 35 (V): H 8.429 8.429 7.861 0.568 RESID 36 (S): N 122.295 122.295 119.509 2.786 RESID 36 (S): HA 4.477 4.477 4.377 0.100 RESID 36 (S): CA 56.878 56.878 57.222 -0.344 RESID 36 (S): CB 63.981 63.981 64.655 -0.674 RESID 36 (S): H 8.665 8.665 8.337 0.328 RESID 37 (A): N 130.225 130.225 130.721 -0.496 RESID 37 (A): HA 4.103 4.103 4.263 -0.160 RESID 37 (A): CA 53.958 53.958 54.152 -0.194 RESID 37 (A): CB 18.481 18.481 18.800 -0.319 RESID 37 (A): H 8.926 8.926 8.689 0.237 RESID 38 (E): N 115.484 115.484 117.564 -2.080 RESID 38 (E): HA 3.979 3.979 4.075 -0.096 RESID 38 (E): CA 58.258 58.258 58.574 -0.316 RESID 38 (E): CB 29.716 29.716 29.616 0.100 RESID 38 (E): H 7.994 7.994 7.992 0.002 RESID 39 (E): N 118.196 118.196 116.903 1.293 RESID 39 (E): CA 57.582 57.582 57.398 0.184 RESID 39 (E): CB 30.764 30.764 31.029 -0.265 RESID 39 (E): H 7.381 7.381 7.734 -0.353 RESID 40 (L): N 118.767 118.767 120.032 -1.265 RESID 40 (L): CA 52.073 52.073 52.612 -0.539 RESID 40 (L): CB 39.898 39.898 43.026 -3.128 RESID 40 (L): H 7.585 7.585 7.841 -0.256 RESID 41 (P): HA 4.597 4.597 4.482 0.115 RESID 41 (P): CA 65.028 65.028 65.018 0.010 RESID 41 (P): CB 32.122 32.122 31.731 0.391 RESID 42 (D): N 114.709 114.709 116.203 -1.494 RESID 42 (D): HA 4.624 4.624 4.671 -0.047 RESID 42 (D): CA 53.883 53.883 52.200 1.683 RESID 42 (D): CB 40.776 40.776 39.316 1.460 RESID 42 (D): H 8.361 8.361 8.464 -0.103 RESID 43 (Y): N 124.466 124.466 119.944 4.522 RESID 43 (Y): HA 3.720 3.720 4.075 -0.355 RESID 43 (Y): CA 62.349 62.349 61.484 0.865 RESID 43 (Y): CB 39.263 39.263 36.684 2.579 RESID 43 (Y): H 7.871 7.871 7.862 0.009 RESID 44 (H): N 114.631 114.631 117.506 -2.875 RESID 44 (H): HA 4.427 4.427 3.938 0.489 RESID 44 (H): CA 58.183 58.183 59.745 -1.562 RESID 44 (H): CB 29.253 29.253 29.381 -0.128 RESID 44 (H): H 8.703 8.703 7.901 0.802 RESID 45 (T): N 113.031 113.031 113.520 -0.489 RESID 45 (T): HA 4.107 4.107 4.213 -0.106 RESID 45 (T): CA 63.732 63.732 64.518 -0.786 RESID 45 (T): CB 69.078 69.078 69.159 -0.081 RESID 45 (T): H 7.446 7.446 7.756 -0.310 RESID 46 (V): N 120.501 120.501 119.375 1.126 RESID 46 (V): HA 3.906 3.906 3.973 -0.067 RESID 46 (V): CA 64.057 64.057 65.082 -1.025 RESID 46 (V): CB 33.782 33.782 33.393 0.389 RESID 46 (V): H 7.244 7.244 7.589 -0.345 RESID 47 (I): N 121.637 121.637 109.893 11.744 RESID 47 (I): HA 3.982 3.982 4.779 -0.797 RESID 47 (I): CA 57.437 57.437 60.641 -3.204 RESID 47 (I): CB 35.105 35.105 40.230 -5.125 RESID 47 (I): H 8.033 8.033 8.173 -0.140 RESID 48 (K): N 124.243 124.243 119.182 5.061 RESID 48 (K): HA 4.156 4.156 3.419 0.737 RESID 48 (K): CA 57.000 57.000 58.928 -1.928 RESID 48 (K): CB 32.759 32.759 31.150 1.609 RESID 48 (K): H 7.967 7.967 8.296 -0.329 RESID 49 (R): N 118.590 118.590 122.064 -3.474 RESID 49 (R): HA 4.754 4.754 4.747 0.007 RESID 49 (R): CA 53.323 53.323 53.130 0.193 RESID 49 (R): CB 30.631 30.631 29.939 0.693 RESID 49 (R): H 8.246 8.246 8.038 0.208 RESID 50 (P): HA 4.126 4.126 4.474 -0.348 RESID 50 (P): CA 63.013 63.013 62.148 0.865 RESID 50 (P): CB 32.758 32.758 32.401 0.357 RESID 51 (V): N 120.644 120.644 118.434 2.210 RESID 51 (V): HA 4.327 4.327 4.335 -0.008 RESID 51 (V): CA 62.587 62.587 60.483 2.104 RESID 51 (V): CB 34.832 34.832 34.575 0.257 RESID 51 (V): H 8.260 8.260 8.199 0.061 RESID 52 (D): N 121.640 121.640 125.309 -3.669 RESID 52 (D): HA 4.831 4.831 4.955 -0.124 RESID 52 (D): CA 53.352 53.352 52.983 0.369 RESID 52 (D): CB 44.185 44.185 44.631 -0.446 RESID 52 (D): H 7.311 7.311 8.610 -1.299 RESID 53 (L): N 117.277 117.277 123.210 -5.933 RESID 53 (L): HA 6.614 6.614 4.408 2.206 RESID 53 (L): CA 58.591 58.591 57.226 1.365 RESID 53 (L): CB 43.312 43.312 42.789 0.523 RESID 53 (L): H 9.198 9.198 8.222 0.976 RESID 54 (S): N 118.173 118.173 114.943 3.230 RESID 54 (S): CA 63.185 63.185 61.558 1.627 RESID 54 (S): H 8.602 8.602 8.000 0.602 RESID 55 (S): HA 4.308 4.308 4.189 0.119 RESID 55 (S): CA 61.996 61.996 62.121 -0.125 RESID 55 (S): CB 62.179 62.179 62.971 -0.792 RESID 56 (I): N 125.099 125.099 122.106 2.993 RESID 56 (I): HA 4.300 4.300 3.635 0.665 RESID 56 (I): CA 65.420 65.420 65.367 0.053 RESID 56 (I): CB 38.715 38.715 37.635 1.080 RESID 56 (I): H 8.219 8.219 7.379 0.840 RESID 57 (R): N 120.283 120.283 120.365 -0.082 RESID 57 (R): HA 3.810 3.810 3.910 -0.100 RESID 57 (R): CA 60.960 60.960 58.709 2.251 RESID 57 (R): CB 30.303 30.303 29.357 0.946 RESID 57 (R): H 8.444 8.444 8.233 0.211 RESID 58 (D): N 117.502 117.502 117.630 -0.128 RESID 58 (D): HA 4.365 4.365 4.473 -0.108 RESID 58 (D): CA 57.577 57.577 56.875 0.702 RESID 58 (D): CB 41.510 41.510 40.515 0.995 RESID 58 (D): H 8.278 8.278 8.285 -0.007 RESID 59 (G): N 106.787 106.787 108.724 -1.937 RESID 59 (G): CA 47.719 47.719 47.062 0.657 RESID 59 (G): H 8.211 8.211 7.850 0.361 RESID 60 (I): N 122.919 122.919 121.498 1.421 RESID 60 (I): HA 4.107 4.107 3.551 0.556 RESID 60 (I): CA 66.269 66.269 64.986 1.283 RESID 60 (I): CB 38.276 38.276 37.889 0.387 RESID 60 (I): H 8.754 8.754 7.942 0.812 RESID 61 (E): N 118.586 118.586 118.781 -0.195 RESID 61 (E): HA 4.053 4.053 3.951 0.102 RESID 61 (E): CA 59.736 59.736 58.821 0.915 RESID 61 (E): CB 29.789 29.789 29.499 0.290 RESID 61 (E): H 8.312 8.312 7.622 0.690 RESID 62 (K): N 116.410 116.410 115.645 0.765 RESID 62 (K): HA 4.265 4.265 4.269 -0.004 RESID 62 (K): CA 56.972 56.972 55.490 1.482 RESID 62 (K): CB 33.448 33.448 32.995 0.453 RESID 62 (K): H 8.386 8.386 7.637 0.749 RESID 63 (G): N 108.369 108.369 108.512 -0.143 RESID 63 (G): CA 46.529 46.529 45.538 0.991 RESID 63 (G): H 7.794 7.794 7.717 0.077 RESID 64 (T): N 112.951 112.951 114.104 -1.153 RESID 64 (T): HA 3.852 3.852 3.937 -0.085 RESID 64 (T): CA 63.448 63.448 65.555 -2.107 RESID 64 (T): CB 68.247 68.247 68.813 -0.566 RESID 64 (T): H 8.541 8.541 7.952 0.589 RESID 65 (Y): N 118.411 118.411 119.517 -1.106 RESID 65 (Y): HA 4.500 4.500 4.319 0.181 RESID 65 (Y): CA 57.596 57.596 58.576 -0.980 RESID 65 (Y): CB 40.730 40.730 38.597 2.133 RESID 65 (Y): H 7.191 7.191 7.695 -0.504 RESID 66 (A): N 123.133 123.133 117.837 5.296 RESID 66 (A): HA 3.917 3.917 4.542 -0.625 RESID 66 (A): CA 52.734 52.734 52.600 0.134 RESID 66 (A): CB 20.379 20.379 21.105 -0.726 RESID 66 (A): H 9.032 9.032 8.515 0.517 RESID 67 (T): N 103.589 103.589 110.339 -6.750 RESID 67 (T): HA 4.839 4.839 4.963 -0.124 RESID 67 (T): CA 60.855 60.855 61.005 -0.150 RESID 67 (T): CB 73.682 73.682 70.254 3.428 RESID 67 (T): H 7.363 7.363 7.553 -0.190 RESID 68 (D): N 122.642 122.642 121.323 1.319 RESID 68 (D): HA 4.411 4.411 4.231 0.180 RESID 68 (D): CA 57.405 57.405 57.399 0.006 RESID 68 (D): CB 41.087 41.087 39.818 1.269 RESID 68 (D): H 8.856 8.856 8.785 0.071 RESID 69 (V): N 120.437 120.437 118.621 1.816 RESID 69 (V): HA 3.475 3.475 3.689 -0.214 RESID 69 (V): CA 66.100 66.100 66.596 -0.496 RESID 69 (V): CB 31.814 31.814 31.402 0.412 RESID 69 (V): H 7.926 7.926 8.034 -0.108 RESID 70 (D): N 120.353 120.353 118.611 1.742 RESID 70 (D): HA 4.503 4.503 4.574 -0.071 RESID 70 (D): CA 58.077 58.077 57.646 0.431 RESID 70 (D): CB 41.656 41.656 40.634 1.022 RESID 70 (D): H 7.752 7.752 8.256 -0.504 RESID 71 (V): N 120.008 120.008 119.608 0.400 RESID 71 (V): HA 3.011 3.011 2.791 0.220 RESID 71 (V): CA 66.773 66.773 66.404 0.369 RESID 71 (V): CB 31.227 31.227 30.997 0.230 RESID 71 (V): H 6.981 6.981 7.784 -0.803 RESID 72 (Q): N 118.564 118.564 120.239 -1.675 RESID 72 (Q): HA 3.824 3.824 3.999 -0.175 RESID 72 (Q): CA 60.831 60.831 59.503 1.328 RESID 72 (Q): CB 29.890 29.890 28.488 1.402 RESID 72 (Q): H 7.853 7.853 8.189 -0.336 RESID 73 (N): N 117.665 117.665 118.638 -0.973 RESID 73 (N): HA 4.595 4.595 4.320 0.275 RESID 73 (N): CA 55.341 55.341 56.359 -1.018 RESID 73 (N): CB 37.472 37.472 38.067 -0.595 RESID 73 (N): H 9.084 9.084 8.135 0.949 RESID 74 (D): N 124.148 124.148 121.142 3.006 RESID 74 (D): HA 4.845 4.845 4.363 0.482 RESID 74 (D): CA 57.394 57.394 57.402 -0.008 RESID 74 (D): CB 39.400 39.400 41.159 -1.759 RESID 74 (D): H 7.745 7.745 8.062 -0.317 RESID 75 (V): N 121.980 121.980 120.398 1.582 RESID 75 (V): HA 3.258 3.258 3.556 -0.298 RESID 75 (V): CA 67.125 67.125 66.353 0.772 RESID 75 (V): CB 31.047 31.047 31.707 -0.660 RESID 75 (V): H 7.963 7.963 7.980 -0.017 RESID 76 (A): N 121.703 121.703 122.348 -0.645 RESID 76 (A): HA 3.449 3.449 3.857 -0.408 RESID 76 (A): CB 18.165 18.165 18.178 -0.013 RESID 76 (A): H 8.502 8.502 8.173 0.329 RESID 77 (R): N 119.928 119.928 118.662 1.266 RESID 77 (R): CA 58.957 58.957 59.439 -0.482 RESID 77 (R): CB 30.553 30.553 30.151 0.403 RESID 77 (R): H 7.919 7.919 7.998 -0.079 RESID 78 (M): N 120.866 120.866 119.480 1.386 RESID 78 (M): HA 3.692 3.692 4.381 -0.689 RESID 78 (M): CA 59.481 59.481 59.053 0.428 RESID 78 (M): CB 33.917 33.917 32.500 1.417 RESID 78 (M): H 8.166 8.166 7.973 0.193 RESID 79 (I): N 120.889 120.889 119.435 1.454 RESID 79 (I): HA 3.455 3.455 3.667 -0.212 RESID 79 (I): CA 66.144 66.144 63.428 2.716 RESID 79 (I): CB 38.638 38.638 35.934 2.704 RESID 79 (I): H 7.837 7.837 8.248 -0.411 RESID 80 (T): N 117.486 117.486 116.260 1.226 RESID 80 (T): HA 4.222 4.222 3.938 0.284 RESID 80 (T): CA 67.350 67.350 67.529 -0.179 RESID 80 (T): CB 68.820 68.820 68.419 0.401 RESID 80 (T): H 8.586 8.586 8.377 0.209 RESID 81 (N): N 119.977 119.977 120.457 -0.480 RESID 81 (N): HA 4.285 4.285 4.464 -0.179 RESID 81 (N): CA 55.398 55.398 56.293 -0.895 RESID 81 (N): CB 37.743 37.743 38.435 -0.692 RESID 81 (N): H 8.997 8.997 8.291 0.706 RESID 82 (A): N 120.346 120.346 122.999 -2.653 RESID 82 (A): HA 3.892 3.892 4.173 -0.281 RESID 82 (A): CA 55.178 55.178 54.785 0.393 RESID 82 (A): CB 18.984 18.984 18.548 0.436 RESID 82 (A): H 7.204 7.204 8.070 -0.866 RESID 83 (L): N 119.805 119.805 119.046 0.759 RESID 83 (L): HA 4.173 4.173 3.954 0.219 RESID 83 (L): CA 56.799 56.799 57.736 -0.937 RESID 83 (L): CB 41.423 41.423 41.928 -0.505 RESID 83 (L): H 7.918 7.918 8.032 -0.114 RESID 84 (E): N 117.889 117.889 119.163 -1.274 RESID 84 (E): HA 4.210 4.210 4.112 0.098 RESID 84 (E): CA 57.965 57.965 59.334 -1.369 RESID 84 (E): CB 30.087 30.087 29.729 0.358 RESID 84 (E): H 8.031 8.031 8.066 -0.035 RESID 85 (Y): N 116.330 116.330 118.395 -2.065 RESID 85 (Y): HA 4.181 4.181 4.557 -0.376 RESID 85 (Y): CA 61.138 61.138 59.579 1.559 RESID 85 (Y): CB 40.665 40.665 38.964 1.701 RESID 85 (Y): H 8.179 8.179 8.056 0.123 RESID 86 (N): N 113.714 113.714 117.860 -4.146 RESID 86 (N): HA 4.457 4.457 4.486 -0.029 RESID 86 (N): CA 53.712 53.712 53.649 0.063 RESID 86 (N): CB 41.230 41.230 38.154 3.076 RESID 86 (N): H 7.411 7.411 7.841 -0.430 RESID 87 (A): N 122.163 122.163 121.642 0.521 RESID 87 (A): HA 4.080 4.080 4.329 -0.249 RESID 87 (A): CA 51.768 51.768 53.111 -1.343 RESID 87 (A): CB 19.004 19.004 17.982 1.022 RESID 87 (A): H 8.665 8.665 7.429 1.236 RESID 88 (K): N 124.465 124.465 125.030 -0.565 RESID 88 (K): HA 2.170 2.170 4.365 -2.195 RESID 88 (K): CA 58.137 58.137 56.610 1.527 RESID 88 (K): CB 31.508 31.508 33.779 -2.271 RESID 88 (K): H 8.604 8.604 8.138 0.466 RESID 89 (G): N 111.214 111.214 109.223 1.991 RESID 89 (G): CA 45.256 45.256 45.795 -0.539 RESID 89 (G): H 6.965 6.965 8.381 -1.416 RESID 90 (S): N 116.153 116.153 114.842 1.311 RESID 90 (S): HA 4.524 4.524 4.412 0.112 RESID 90 (S): CA 58.340 58.340 58.865 -0.525 RESID 90 (S): CB 66.082 66.082 62.603 3.479 RESID 90 (S): H 8.005 8.005 8.096 -0.091 RESID 91 (T): N 117.085 117.085 119.309 -2.224 RESID 91 (T): HA 3.892 3.892 4.336 -0.444 RESID 91 (T): CA 65.645 65.645 65.576 0.069 RESID 91 (T): CB 67.919 67.919 68.966 -1.047 RESID 91 (T): H 8.945 8.945 8.580 0.365 RESID 92 (W): N 121.387 121.387 121.883 -0.496 RESID 92 (W): HA 4.266 4.266 4.379 -0.113 RESID 92 (W): CA 60.153 60.153 60.329 -0.176 RESID 92 (W): CB 28.800 28.800 29.276 -0.475 RESID 92 (W): H 7.834 7.834 8.581 -0.747 RESID 93 (Y): N 120.162 120.162 119.691 0.471 RESID 93 (Y): HA 3.729 3.729 4.036 -0.307 RESID 93 (Y): CA 62.268 62.268 62.191 0.077 RESID 93 (Y): CB 40.168 40.168 38.323 1.845 RESID 93 (Y): H 7.640 7.640 7.890 -0.250 RESID 94 (Q): N 116.090 116.090 118.220 -2.130 RESID 94 (Q): HA 4.031 4.031 3.968 0.063 RESID 94 (Q): CA 59.147 59.147 59.387 -0.240 RESID 94 (Q): CB 28.710 28.710 28.706 0.004 RESID 94 (Q): H 8.427 8.427 7.970 0.457 RESID 95 (E): N 120.712 120.712 120.198 0.514 RESID 95 (E): HA 4.253 4.253 4.043 0.210 RESID 95 (E): CA 59.384 59.384 59.442 -0.058 RESID 95 (E): CB 28.593 28.593 29.467 -0.874 RESID 95 (E): H 8.154 8.154 8.116 0.038 RESID 96 (A): N 122.972 122.972 122.098 0.874 RESID 96 (A): HA 4.071 4.071 3.916 0.155 RESID 96 (A): CA 56.126 56.126 55.196 0.930 RESID 96 (A): CB 17.660 17.660 18.143 -0.483 RESID 96 (A): H 8.293 8.293 8.056 0.237 RESID 97 (M): N 118.331 118.331 117.497 0.834 RESID 97 (M): HA 4.285 4.285 4.005 0.280 RESID 97 (M): CA 57.400 57.400 58.517 -1.117 RESID 97 (M): CB 30.752 30.752 32.438 -1.685 RESID 97 (M): H 8.601 8.601 7.982 0.619 RESID 98 (S): N 116.634 116.634 115.283 1.351 RESID 98 (S): HA 4.311 4.311 4.184 0.127 RESID 98 (S): CA 62.132 62.132 61.706 0.426 RESID 98 (S): H 7.942 7.942 8.019 -0.077 RESID 99 (F): N 123.747 123.747 122.995 0.752 RESID 99 (F): HA 4.128 4.128 4.331 -0.203 RESID 99 (F): CA 61.828 61.828 61.443 0.385 RESID 99 (F): CB 38.295 38.295 39.159 -0.864 RESID 99 (F): H 8.679 8.679 8.455 0.224 RESID 100 (R): N 121.985 121.985 120.168 1.817 RESID 100 (R): HA 4.119 4.119 4.061 0.058 RESID 100 (R): CA 59.997 59.997 59.219 0.778 RESID 100 (R): CB 29.728 29.728 29.807 -0.079 RESID 100 (R): H 8.862 8.862 8.284 0.578 RESID 101 (K): N 115.069 115.069 115.918 -0.849 RESID 101 (K): HA 4.250 4.250 4.177 0.073 RESID 101 (K): CA 58.261 58.261 58.567 -0.306 RESID 101 (K): CB 33.434 33.434 31.697 1.737 RESID 101 (K): H 7.666 7.666 7.472 0.194 RESID 102 (T): N 108.543 108.543 112.402 -3.859 RESID 102 (T): HA 4.633 4.633 4.407 0.226 RESID 102 (T): CA 62.886 62.886 62.073 0.813 RESID 102 (T): CB 71.786 71.786 69.757 2.029 RESID 102 (T): H 7.559 7.559 7.950 -0.391 RESID 103 (Y): N 122.299 122.299 124.185 -1.886 RESID 103 (Y): HA 4.169 4.169 4.222 -0.053 RESID 103 (Y): CA 62.414 62.414 61.940 0.474 RESID 103 (Y): CB 36.681 36.681 38.550 -1.869 RESID 103 (Y): H 8.795 8.795 8.231 0.564 RESID 104 (L): N 121.843 121.843 115.533 6.310 RESID 104 (L): HA 3.644 3.644 4.231 -0.587 RESID 104 (L): CA 57.552 57.552 57.985 -0.433 RESID 104 (L): CB 40.322 40.322 41.457 -1.135 RESID 104 (L): H 7.528 7.528 7.370 0.158 RESID 105 (D): N 121.854 121.854 119.874 1.980 RESID 105 (D): HA 4.330 4.330 4.421 -0.091 RESID 105 (D): CA 57.395 57.395 57.483 -0.088 RESID 105 (D): CB 40.579 40.579 40.943 -0.364 RESID 105 (D): H 7.788 7.788 7.971 -0.183 RESID 106 (L): N 119.721 119.721 117.566 2.155 RESID 106 (L): HA 3.982 3.982 4.222 -0.240 RESID 106 (L): CA 57.700 57.700 56.563 1.137 RESID 106 (L): CB 41.721 41.721 41.440 0.281 RESID 106 (L): H 7.900 7.900 7.971 -0.071 RESID 107 (A): N 125.543 125.543 120.415 5.128 RESID 107 (A): HA 3.016 3.016 4.633 -1.617 RESID 107 (A): CA 55.647 55.647 51.713 3.934 RESID 107 (A): CB 17.073 17.073 19.480 -2.407 RESID 107 (A): H 8.317 8.317 7.427 0.890 RESID 108 (R): N 120.270 120.270 119.987 0.283 RESID 108 (R): HA 3.954 3.954 4.300 -0.346 RESID 108 (R): CA 59.464 59.464 57.450 2.014 RESID 108 (R): CB 29.618 29.618 30.083 -0.465 RESID 108 (R): H 7.682 7.682 7.905 -0.223 RESID 109 (Q): N 119.528 119.528 119.941 -0.413 RESID 109 (Q): HA 3.979 3.979 4.193 -0.214 RESID 109 (Q): CA 58.464 58.464 58.371 0.093 RESID 109 (Q): CB 28.978 28.978 28.865 0.113 RESID 109 (Q): H 8.455 8.455 7.986 0.469 RESID 110 (S): N 113.069 113.069 114.394 -1.325 RESID 110 (S): HA 4.335 4.335 4.317 0.018 RESID 110 (S): CA 59.317 59.317 59.136 0.181 RESID 110 (S): CB 64.083 64.083 63.618 0.465 RESID 110 (S): H 7.394 7.394 7.947 -0.553 N HA C CA CB H RESID 3 (K): 3.375 -0.103 ----- 1.371 -1.379 0.164 RESID 4 (N): 1.220 -0.217 ----- 0.481 0.034 0.103 RESID 5 (E): -1.749 0.188 ----- -1.499 0.150 -0.537 RESID 6 (R): 3.470 -0.105 ----- 0.378 -1.550 0.716 RESID 7 (D): 7.069 -0.123 ----- -0.237 -0.638 -0.074 RESID 8 (T): 0.879 0.282 ----- -3.948 0.652 0.315 RESID 9 (S): 0.474 0.093 ----- -1.312 1.161 -0.065 RESID 10 (F): 7.395 ----- ----- -0.627 -0.122 0.924 RESID 11 (N): ----- -0.330 ----- -0.960 -1.068 ----- RESID 12 (K): 1.143 -0.917 ----- 1.051 0.191 -0.039 RESID 13 (N): -1.796 -0.173 ----- 0.089 -0.127 0.132 RESID 14 (G): 0.755 ----- ----- 0.615 ----- -0.129 RESID 15 (C): -0.716 0.021 ----- 3.443 -0.108 0.777 RESID 16 (L): -2.258 -0.016 ----- 0.196 -0.995 0.116 RESID 17 (V): 6.685 0.027 ----- 0.472 0.679 0.146 RESID 18 (F): -0.541 0.254 ----- -3.204 0.096 0.376 RESID 19 (V): -2.769 0.221 ----- 0.724 0.378 -0.168 RESID 20 (S): 0.819 0.001 ----- 0.374 ----- 0.116 RESID 21 (R): 1.171 0.231 ----- 0.403 0.539 0.745 RESID 22 (L): -1.142 -0.117 ----- -0.153 0.875 0.111 RESID 23 (W): 2.341 -0.798 ----- 2.248 -0.287 0.888 RESID 24 (D): 0.038 0.188 ----- -0.551 0.047 0.621 RESID 25 (L): 1.743 0.197 ----- -0.920 0.724 0.090 RESID 26 (D): 0.328 0.218 ----- -2.696 -0.213 -0.516 RESID 27 (K): 1.950 ----- ----- -0.651 -0.289 -0.185 RESID 28 (L): ----- -0.117 ----- -1.175 -0.814 ----- RESID 29 (G): 4.257 ----- ----- 0.352 ----- -0.567 RESID 30 (M): 4.957 -1.059 ----- 2.546 -2.157 0.768 RESID 31 (F): 1.588 0.524 ----- -0.850 -0.300 2.388 RESID 32 (H): -2.587 -1.132 ----- 1.851 2.810 -1.974 RESID 33 (H): -4.468 ----- ----- ----- 9.375 0.068 RESID 34 (P): ----- -0.252 ----- 0.101 -0.471 ----- RESID 35 (V): 6.579 -0.509 ----- 1.074 0.219 0.568 RESID 36 (S): 2.786 0.100 ----- -0.344 -0.674 0.328 RESID 37 (A): -0.496 -0.160 ----- -0.194 -0.319 0.237 RESID 38 (E): -2.080 -0.096 ----- -0.316 0.100 0.002 RESID 39 (E): 1.293 ----- ----- 0.184 -0.265 -0.353 RESID 40 (L): -1.265 ----- ----- -0.539 -3.128 -0.256 RESID 41 (P): ----- 0.115 ----- 0.010 0.391 ----- RESID 42 (D): -1.494 -0.047 ----- 1.683 1.460 -0.103 RESID 43 (Y): 4.522 -0.355 ----- 0.865 2.579 0.009 RESID 44 (H): -2.875 0.489 ----- -1.562 -0.128 0.802 RESID 45 (T): -0.489 -0.106 ----- -0.786 -0.081 -0.310 RESID 46 (V): 1.126 -0.067 ----- -1.025 0.389 -0.345 RESID 47 (I): 11.744 -0.797 ----- -3.204 -5.125 -0.140 RESID 48 (K): 5.061 0.737 ----- -1.928 1.609 -0.329 RESID 49 (R): -3.474 0.007 ----- 0.193 0.693 0.208 RESID 50 (P): ----- -0.348 ----- 0.865 0.357 ----- RESID 51 (V): 2.210 -0.008 ----- 2.104 0.257 0.061 RESID 52 (D): -3.669 -0.124 ----- 0.369 -0.446 -1.299 RESID 53 (L): -5.933 2.206 ----- 1.365 0.523 0.976 RESID 54 (S): 3.230 ----- ----- 1.627 ----- 0.602 RESID 55 (S): ----- 0.119 ----- -0.125 -0.792 ----- RESID 56 (I): 2.993 0.665 ----- 0.053 1.080 0.840 RESID 57 (R): -0.082 -0.100 ----- 2.251 0.946 0.211 RESID 58 (D): -0.128 -0.108 ----- 0.702 0.995 -0.007 RESID 59 (G): -1.937 ----- ----- 0.657 ----- 0.361 RESID 60 (I): 1.421 0.556 ----- 1.283 0.387 0.812 RESID 61 (E): -0.195 0.102 ----- 0.915 0.290 0.690 RESID 62 (K): 0.765 -0.004 ----- 1.482 0.453 0.749 RESID 63 (G): -0.143 ----- ----- 0.991 ----- 0.077 RESID 64 (T): -1.153 -0.085 ----- -2.107 -0.566 0.589 RESID 65 (Y): -1.106 0.181 ----- -0.980 2.133 -0.504 RESID 66 (A): 5.296 -0.625 ----- 0.134 -0.726 0.517 RESID 67 (T): -6.750 -0.124 ----- -0.150 3.428 -0.190 RESID 68 (D): 1.319 0.180 ----- 0.006 1.269 0.071 RESID 69 (V): 1.816 -0.214 ----- -0.496 0.412 -0.108 RESID 70 (D): 1.742 -0.071 ----- 0.431 1.022 -0.504 RESID 71 (V): 0.400 0.220 ----- 0.369 0.230 -0.803 RESID 72 (Q): -1.675 -0.175 ----- 1.328 1.402 -0.336 RESID 73 (N): -0.973 0.275 ----- -1.018 -0.595 0.949 RESID 74 (D): 3.006 0.482 ----- -0.008 -1.759 -0.317 RESID 75 (V): 1.582 -0.298 ----- 0.772 -0.660 -0.017 RESID 76 (A): -0.645 -0.408 ----- ----- -0.013 0.329 RESID 77 (R): 1.266 ----- ----- -0.482 0.403 -0.079 RESID 78 (M): 1.386 -0.689 ----- 0.428 1.417 0.193 RESID 79 (I): 1.454 -0.212 ----- 2.716 2.704 -0.411 RESID 80 (T): 1.226 0.284 ----- -0.179 0.401 0.209 RESID 81 (N): -0.480 -0.179 ----- -0.895 -0.692 0.706 RESID 82 (A): -2.653 -0.281 ----- 0.393 0.436 -0.866 RESID 83 (L): 0.759 0.219 ----- -0.937 -0.505 -0.114 RESID 84 (E): -1.274 0.098 ----- -1.369 0.358 -0.035 RESID 85 (Y): -2.065 -0.376 ----- 1.559 1.701 0.123 RESID 86 (N): -4.146 -0.029 ----- 0.063 3.076 -0.430 RESID 87 (A): 0.521 -0.249 ----- -1.343 1.022 1.236 RESID 88 (K): -0.565 -2.195 ----- 1.527 -2.271 0.466 RESID 89 (G): 1.991 ----- ----- -0.539 ----- -1.416 RESID 90 (S): 1.311 0.112 ----- -0.525 3.479 -0.091 RESID 91 (T): -2.224 -0.444 ----- 0.069 -1.047 0.365 RESID 92 (W): -0.496 -0.113 ----- -0.176 -0.475 -0.747 RESID 93 (Y): 0.471 -0.307 ----- 0.077 1.845 -0.250 RESID 94 (Q): -2.130 0.063 ----- -0.240 0.004 0.457 RESID 95 (E): 0.514 0.210 ----- -0.058 -0.874 0.038 RESID 96 (A): 0.874 0.155 ----- 0.930 -0.483 0.237 RESID 97 (M): 0.834 0.280 ----- -1.117 -1.685 0.619 RESID 98 (S): 1.351 0.127 ----- 0.426 ----- -0.077 RESID 99 (F): 0.752 -0.203 ----- 0.385 -0.864 0.224 RESID 100 (R): 1.817 0.058 ----- 0.778 -0.079 0.578 RESID 101 (K): -0.849 0.073 ----- -0.306 1.737 0.194 RESID 102 (T): -3.859 0.226 ----- 0.813 2.029 -0.391 RESID 103 (Y): -1.886 -0.053 ----- 0.474 -1.869 0.564 RESID 104 (L): 6.310 -0.587 ----- -0.433 -1.135 0.158 RESID 105 (D): 1.980 -0.091 ----- -0.088 -0.364 -0.183 RESID 106 (L): 2.155 -0.240 ----- 1.137 0.281 -0.071 RESID 107 (A): 5.128 -1.617 ----- 3.934 -2.407 0.890 RESID 108 (R): 0.283 -0.346 ----- 2.014 -0.465 -0.223 RESID 109 (Q): -0.413 -0.214 ----- 0.093 0.113 0.469 RESID 110 (S): -1.325 0.018 ----- 0.181 0.465 -0.553 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 102 Average Difference: -0.627 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 102 Average Difference: 0.071 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 107 Average Difference: -0.134 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 101 Average Difference: -0.208 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 102 Average Difference: -0.109 +/- 0.576 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.826 -0.347 RESID 2 (S): CA 58.201 58.201 57.503 0.698 RESID 2 (S): CB 63.944 63.944 64.992 -1.048 RESID 3 (K): N 122.735 122.735 120.641 2.094 RESID 3 (K): HA 4.302 4.302 4.390 -0.088 RESID 3 (K): CA 56.824 56.824 56.928 -0.104 RESID 3 (K): CB 33.020 33.020 32.721 0.299 RESID 3 (K): H 8.372 8.372 8.421 -0.049 RESID 4 (N): N 120.046 120.046 117.076 2.970 RESID 4 (N): HA 4.649 4.649 4.511 0.138 RESID 4 (N): CA 53.347 53.347 54.093 -0.746 RESID 4 (N): CB 38.932 38.932 37.700 1.232 RESID 4 (N): H 8.602 8.602 8.641 -0.039 RESID 5 (E): N 121.760 121.760 118.034 3.726 RESID 5 (E): HA 4.242 4.242 4.210 0.032 RESID 5 (E): CA 56.936 56.936 57.322 -0.386 RESID 5 (E): CB 30.339 30.339 29.921 0.418 RESID 5 (E): H 8.438 8.438 8.287 0.151 RESID 6 (R): N 120.975 120.975 117.367 3.608 RESID 6 (R): HA 4.288 4.288 4.405 -0.117 RESID 6 (R): CA 56.283 56.283 55.666 0.617 RESID 6 (R): CB 30.593 30.593 32.266 -1.673 RESID 6 (R): H 8.356 8.356 7.628 0.728 RESID 7 (D): N 121.521 121.521 119.197 2.324 RESID 7 (D): HA 4.654 4.654 4.992 -0.338 RESID 7 (D): CA 54.654 54.654 55.016 -0.362 RESID 7 (D): CB 41.219 41.219 41.951 -0.732 RESID 7 (D): H 8.388 8.388 8.647 -0.259 RESID 8 (T): N 113.888 113.888 111.588 2.300 RESID 8 (T): HA 4.436 4.436 4.241 0.195 RESID 8 (T): CA 61.387 61.387 64.198 -2.811 RESID 8 (T): CB 69.623 69.623 68.957 0.666 RESID 8 (T): H 8.148 8.148 8.103 0.045 RESID 9 (S): N 117.862 117.862 115.593 2.269 RESID 9 (S): HA 4.482 4.482 4.488 -0.006 RESID 9 (S): CA 59.079 59.079 59.112 -0.033 RESID 9 (S): CB 64.154 64.154 63.502 0.652 RESID 9 (S): H 8.400 8.400 8.078 0.322 RESID 10 (F): N 124.125 124.125 123.170 0.955 RESID 10 (F): CA 55.526 55.526 57.902 -2.376 RESID 10 (F): CB 41.210 41.210 40.972 0.238 RESID 10 (F): H 8.319 8.319 8.010 0.309 RESID 11 (N): HA 4.617 4.617 4.865 -0.248 RESID 11 (N): CA 50.779 50.779 51.940 -1.161 RESID 11 (N): CB 37.108 37.108 39.470 -2.362 RESID 12 (K): N 125.928 125.928 126.629 -0.701 RESID 12 (K): HA 2.998 2.998 3.746 -0.748 RESID 12 (K): CA 60.936 60.936 59.523 1.413 RESID 12 (K): CB 32.665 32.665 32.246 0.419 RESID 12 (K): H 7.891 7.891 8.684 -0.793 RESID 13 (N): N 115.119 115.119 116.806 -1.687 RESID 13 (N): HA 4.298 4.298 4.451 -0.153 RESID 13 (N): CA 56.575 56.575 55.502 1.073 RESID 13 (N): CB 37.894 37.894 37.923 -0.029 RESID 13 (N): H 8.658 8.658 8.142 0.516 RESID 14 (G): N 108.366 108.366 108.081 0.285 RESID 14 (G): CA 47.721 47.721 47.185 0.536 RESID 14 (G): H 7.767 7.767 8.432 -0.665 RESID 15 (C): N 120.383 120.383 121.216 -0.833 RESID 15 (C): HA 4.231 4.231 4.155 0.076 RESID 15 (C): CA 65.697 65.697 62.323 3.374 RESID 15 (C): CB 26.602 26.602 27.341 -0.739 RESID 15 (C): H 8.323 8.323 7.378 0.945 RESID 16 (L): N 120.420 120.420 122.054 -1.634 RESID 16 (L): HA 4.074 4.074 4.048 0.026 RESID 16 (L): CA 58.346 58.346 58.320 0.026 RESID 16 (L): CB 41.010 41.010 41.814 -0.804 RESID 16 (L): H 8.126 8.126 8.136 -0.010 RESID 17 (V): N 123.733 123.733 118.488 5.245 RESID 17 (V): HA 3.647 3.647 3.723 -0.075 RESID 17 (V): CA 66.885 66.885 65.494 1.391 RESID 17 (V): CB 31.753 31.753 30.974 0.779 RESID 17 (V): H 8.360 8.360 8.064 0.296 RESID 18 (F): N 121.885 121.885 122.224 -0.339 RESID 18 (F): HA 4.474 4.474 4.403 0.071 RESID 18 (F): CA 59.090 59.090 61.690 -2.600 RESID 18 (F): CB 39.585 39.585 39.254 0.331 RESID 18 (F): H 8.552 8.552 8.172 0.380 RESID 19 (V): N 116.866 116.866 119.421 -2.555 RESID 19 (V): HA 3.264 3.264 3.391 -0.127 RESID 19 (V): CA 67.236 67.236 65.257 1.979 RESID 19 (V): CB 31.439 31.439 30.937 0.502 RESID 19 (V): H 8.150 8.150 8.330 -0.180 RESID 20 (S): N 116.718 116.718 116.481 0.237 RESID 20 (S): HA 4.155 4.155 3.876 0.279 RESID 20 (S): CA 62.654 62.654 62.425 0.229 RESID 20 (S): H 8.154 8.154 8.086 0.068 RESID 21 (R): N 122.066 122.066 120.974 1.092 RESID 21 (R): HA 4.197 4.197 3.882 0.315 RESID 21 (R): CA 58.669 58.669 57.829 0.840 RESID 21 (R): CB 29.901 29.901 29.410 0.491 RESID 21 (R): H 8.517 8.517 8.017 0.500 RESID 22 (L): N 120.129 120.129 120.950 -0.821 RESID 22 (L): HA 3.757 3.757 3.821 -0.064 RESID 22 (L): CA 57.837 57.837 58.898 -1.060 RESID 22 (L): CB 42.262 42.262 41.339 0.923 RESID 22 (L): H 7.962 7.962 7.688 0.274 RESID 23 (W): N 119.889 119.889 117.398 2.491 RESID 23 (W): HA 3.622 3.622 4.403 -0.781 RESID 23 (W): CA 61.889 61.889 59.347 2.542 RESID 23 (W): CB 28.090 28.090 28.441 -0.351 RESID 23 (W): H 8.846 8.846 8.060 0.786 RESID 24 (D): N 118.120 118.120 117.200 0.920 RESID 24 (D): HA 4.551 4.551 4.272 0.279 RESID 24 (D): CA 56.694 56.694 56.447 0.247 RESID 24 (D): CB 40.935 40.935 40.688 0.247 RESID 24 (D): H 7.946 7.946 7.207 0.739 RESID 25 (L): N 120.219 120.219 118.425 1.794 RESID 25 (L): HA 4.169 4.169 3.937 0.232 RESID 25 (L): CA 56.130 56.130 56.496 -0.366 RESID 25 (L): CB 42.779 42.779 42.344 0.435 RESID 25 (L): H 7.779 7.779 7.532 0.247 RESID 26 (D): N 118.912 118.912 119.274 -0.362 RESID 26 (D): HA 4.832 4.832 4.466 0.366 RESID 26 (D): CA 51.875 51.875 54.478 -2.603 RESID 26 (D): CB 39.658 39.658 39.294 0.364 RESID 26 (D): H 7.576 7.576 7.910 -0.334 RESID 27 (K): N 126.220 126.220 123.038 3.182 RESID 27 (K): CA 58.093 58.093 58.341 -0.248 RESID 27 (K): CB 32.293 32.293 32.492 -0.199 RESID 27 (K): H 7.874 7.874 8.021 -0.147 RESID 28 (L): HA 4.109 4.109 4.142 -0.033 RESID 28 (L): CA 55.009 55.009 56.545 -1.536 RESID 28 (L): CB 41.765 41.765 42.457 -0.692 RESID 29 (G): N 110.548 110.548 106.149 4.399 RESID 29 (G): CA 45.767 45.767 45.496 0.271 RESID 29 (G): H 7.291 7.291 7.546 -0.255 RESID 30 (M): N 121.581 121.581 123.280 -1.699 RESID 30 (M): HA 3.665 3.665 4.562 -0.897 RESID 30 (M): CA 57.567 57.567 55.137 2.430 RESID 30 (M): CB 31.869 31.869 30.450 1.419 RESID 30 (M): H 8.457 8.457 8.265 0.192 RESID 31 (F): N 123.012 123.012 123.538 -0.526 RESID 31 (F): HA 4.970 4.970 4.468 0.502 RESID 31 (F): CA 56.453 56.453 57.646 -1.193 RESID 31 (F): CB 39.376 39.376 40.537 -1.161 RESID 31 (F): H 10.538 10.538 7.936 2.602 RESID 32 (H): N 117.612 117.612 121.804 -4.192 RESID 32 (H): HA 3.708 3.708 4.829 -1.121 RESID 32 (H): CA 57.674 57.674 55.426 2.248 RESID 32 (H): CB 31.586 31.586 29.144 2.442 RESID 32 (H): H 6.500 6.500 7.876 -1.376 RESID 33 (H): N 114.240 114.240 119.199 -4.959 RESID 33 (H): CB 42.106 42.106 32.632 9.474 RESID 33 (H): H 8.256 8.256 7.677 0.579 RESID 34 (P): HA 4.334 4.334 4.576 -0.242 RESID 34 (P): CA 62.692 62.692 62.511 0.181 RESID 34 (P): CB 31.967 31.967 32.495 -0.528 RESID 35 (V): N 124.101 124.101 117.455 6.646 RESID 35 (V): HA 3.621 3.621 4.176 -0.555 RESID 35 (V): CA 62.897 62.897 62.246 0.651 RESID 35 (V): CB 32.334 32.334 32.079 0.255 RESID 35 (V): H 8.429 8.429 8.004 0.425 RESID 36 (S): N 122.295 122.295 119.038 3.257 RESID 36 (S): HA 4.477 4.477 4.370 0.107 RESID 36 (S): CA 56.878 56.878 57.414 -0.536 RESID 36 (S): CB 63.981 63.981 64.707 -0.726 RESID 36 (S): H 8.665 8.665 8.149 0.516 RESID 37 (A): N 130.225 130.225 131.210 -0.985 RESID 37 (A): HA 4.103 4.103 4.245 -0.142 RESID 37 (A): CA 53.958 53.958 54.366 -0.408 RESID 37 (A): CB 18.481 18.481 18.628 -0.147 RESID 37 (A): H 8.926 8.926 8.614 0.312 RESID 38 (E): N 115.484 115.484 117.243 -1.759 RESID 38 (E): HA 3.979 3.979 4.075 -0.096 RESID 38 (E): CA 58.258 58.258 58.733 -0.475 RESID 38 (E): CB 29.716 29.716 29.381 0.335 RESID 38 (E): H 7.994 7.994 7.770 0.224 RESID 39 (E): N 118.196 118.196 117.492 0.704 RESID 39 (E): CA 57.582 57.582 57.238 0.344 RESID 39 (E): CB 30.764 30.764 31.243 -0.479 RESID 39 (E): H 7.381 7.381 7.665 -0.284 RESID 40 (L): N 118.767 118.767 120.335 -1.568 RESID 40 (L): CA 52.073 52.073 52.713 -0.640 RESID 40 (L): CB 39.898 39.898 42.418 -2.520 RESID 40 (L): H 7.585 7.585 7.757 -0.172 RESID 41 (P): HA 4.597 4.597 4.478 0.119 RESID 41 (P): CA 65.028 65.028 64.980 0.048 RESID 41 (P): CB 32.122 32.122 31.746 0.376 RESID 42 (D): N 114.709 114.709 115.649 -0.940 RESID 42 (D): HA 4.624 4.624 4.683 -0.059 RESID 42 (D): CA 53.883 53.883 51.918 1.965 RESID 42 (D): CB 40.776 40.776 39.144 1.632 RESID 42 (D): H 8.361 8.361 8.430 -0.069 RESID 43 (Y): N 124.466 124.466 119.986 4.480 RESID 43 (Y): HA 3.720 3.720 4.057 -0.337 RESID 43 (Y): CA 62.349 62.349 61.673 0.676 RESID 43 (Y): CB 39.263 39.263 36.740 2.522 RESID 43 (Y): H 7.871 7.871 7.820 0.051 RESID 44 (H): N 114.631 114.631 117.895 -3.264 RESID 44 (H): HA 4.427 4.427 3.978 0.449 RESID 44 (H): CA 58.183 58.183 59.725 -1.542 RESID 44 (H): CB 29.253 29.253 29.324 -0.071 RESID 44 (H): H 8.703 8.703 7.929 0.774 RESID 45 (T): N 113.031 113.031 113.246 -0.215 RESID 45 (T): HA 4.107 4.107 4.205 -0.098 RESID 45 (T): CA 63.732 63.732 64.504 -0.772 RESID 45 (T): CB 69.078 69.078 69.192 -0.114 RESID 45 (T): H 7.446 7.446 7.738 -0.292 RESID 46 (V): N 120.501 120.501 119.246 1.255 RESID 46 (V): HA 3.906 3.906 3.963 -0.057 RESID 46 (V): CA 64.057 64.057 64.890 -0.833 RESID 46 (V): CB 33.782 33.782 33.139 0.643 RESID 46 (V): H 7.244 7.244 7.660 -0.416 RESID 47 (I): N 121.637 121.637 109.809 11.828 RESID 47 (I): HA 3.982 3.982 4.827 -0.845 RESID 47 (I): CA 57.437 57.437 60.619 -3.182 RESID 47 (I): CB 35.105 35.105 40.368 -5.263 RESID 47 (I): H 8.033 8.033 8.151 -0.118 RESID 48 (K): N 124.243 124.243 119.517 4.726 RESID 48 (K): HA 4.156 4.156 3.462 0.694 RESID 48 (K): CA 57.000 57.000 59.063 -2.063 RESID 48 (K): CB 32.759 32.759 31.014 1.745 RESID 48 (K): H 7.967 7.967 8.380 -0.413 RESID 49 (R): N 118.590 118.590 121.400 -2.810 RESID 49 (R): HA 4.754 4.754 4.689 0.065 RESID 49 (R): CA 53.323 53.323 53.767 -0.444 RESID 49 (R): CB 30.631 30.631 30.931 -0.300 RESID 49 (R): H 8.246 8.246 7.967 0.279 RESID 50 (P): HA 4.126 4.126 4.500 -0.374 RESID 50 (P): CA 63.013 63.013 62.259 0.754 RESID 50 (P): CB 32.758 32.758 32.757 0.001 RESID 51 (V): N 120.644 120.644 119.261 1.383 RESID 51 (V): HA 4.327 4.327 4.462 -0.135 RESID 51 (V): CA 62.587 62.587 60.903 1.684 RESID 51 (V): CB 34.832 34.832 33.945 0.887 RESID 51 (V): H 8.260 8.260 8.146 0.114 RESID 52 (D): N 121.640 121.640 124.594 -2.954 RESID 52 (D): HA 4.831 4.831 4.844 -0.013 RESID 52 (D): CA 53.352 53.352 52.789 0.563 RESID 52 (D): CB 44.185 44.185 44.198 -0.013 RESID 52 (D): H 7.311 7.311 8.229 -0.918 RESID 53 (L): N 117.277 117.277 121.319 -4.042 RESID 53 (L): HA 6.614 6.614 4.181 2.433 RESID 53 (L): CA 58.591 58.591 58.113 0.478 RESID 53 (L): CB 43.312 43.312 42.455 0.857 RESID 53 (L): H 9.198 9.198 8.836 0.362 RESID 54 (S): N 118.173 118.173 113.998 4.175 RESID 54 (S): CA 63.185 63.185 62.176 1.009 RESID 54 (S): H 8.602 8.602 8.363 0.239 RESID 55 (S): HA 4.308 4.308 4.201 0.107 RESID 55 (S): CA 61.996 61.996 61.698 0.298 RESID 55 (S): CB 62.179 62.179 63.050 -0.871 RESID 56 (I): N 125.099 125.099 122.585 2.514 RESID 56 (I): HA 4.300 4.300 3.902 0.398 RESID 56 (I): CA 65.420 65.420 64.209 1.211 RESID 56 (I): CB 38.715 38.715 37.976 0.739 RESID 56 (I): H 8.219 8.219 7.741 0.478 RESID 57 (R): N 120.283 120.283 120.881 -0.598 RESID 57 (R): HA 3.810 3.810 4.029 -0.219 RESID 57 (R): CA 60.960 60.960 58.736 2.224 RESID 57 (R): CB 30.303 30.303 29.422 0.881 RESID 57 (R): H 8.444 8.444 8.260 0.184 RESID 58 (D): N 117.502 117.502 118.138 -0.636 RESID 58 (D): HA 4.365 4.365 4.509 -0.144 RESID 58 (D): CA 57.577 57.577 56.862 0.715 RESID 58 (D): CB 41.510 41.510 40.553 0.957 RESID 58 (D): H 8.278 8.278 8.427 -0.149 RESID 59 (G): N 106.787 106.787 108.616 -1.829 RESID 59 (G): CA 47.719 47.719 47.006 0.713 RESID 59 (G): H 8.211 8.211 8.356 -0.145 RESID 60 (I): N 122.919 122.919 121.188 1.731 RESID 60 (I): HA 4.107 4.107 3.657 0.450 RESID 60 (I): CA 66.269 66.269 63.086 3.183 RESID 60 (I): CB 38.276 38.276 36.983 1.293 RESID 60 (I): H 8.754 8.754 7.952 0.802 RESID 61 (E): N 118.586 118.586 118.988 -0.402 RESID 61 (E): HA 4.053 4.053 4.008 0.045 RESID 61 (E): CA 59.736 59.736 58.722 1.014 RESID 61 (E): CB 29.789 29.789 29.434 0.354 RESID 61 (E): H 8.312 8.312 7.812 0.500 RESID 62 (K): N 116.410 116.410 116.052 0.358 RESID 62 (K): HA 4.265 4.265 4.209 0.056 RESID 62 (K): CA 56.972 56.972 56.117 0.855 RESID 62 (K): CB 33.448 33.448 33.299 0.149 RESID 62 (K): H 8.386 8.386 7.793 0.593 RESID 63 (G): N 108.369 108.369 107.308 1.061 RESID 63 (G): CA 46.529 46.529 45.116 1.413 RESID 63 (G): H 7.794 7.794 7.867 -0.073 RESID 64 (T): N 112.951 112.951 114.064 -1.113 RESID 64 (T): HA 3.852 3.852 3.875 -0.023 RESID 64 (T): CA 63.448 63.448 65.419 -1.971 RESID 64 (T): CB 68.247 68.247 68.775 -0.528 RESID 64 (T): H 8.541 8.541 7.828 0.713 RESID 65 (Y): N 118.411 118.411 118.961 -0.550 RESID 65 (Y): HA 4.500 4.500 4.700 -0.200 RESID 65 (Y): CA 57.596 57.596 55.978 1.618 RESID 65 (Y): CB 40.730 40.730 36.976 3.754 RESID 65 (Y): H 7.191 7.191 7.501 -0.310 RESID 66 (A): N 123.133 123.133 127.500 -4.367 RESID 66 (A): HA 3.917 3.917 4.784 -0.867 RESID 66 (A): CA 52.734 52.734 51.991 0.743 RESID 66 (A): CB 20.379 20.379 21.029 -0.650 RESID 66 (A): H 9.032 9.032 8.434 0.598 RESID 67 (T): N 103.589 103.589 112.784 -9.195 RESID 67 (T): HA 4.839 4.839 4.774 0.065 RESID 67 (T): CA 60.855 60.855 60.377 0.478 RESID 67 (T): CB 73.682 73.682 71.316 2.366 RESID 67 (T): H 7.363 7.363 7.653 -0.290 RESID 68 (D): N 122.642 122.642 122.184 0.458 RESID 68 (D): HA 4.411 4.411 4.365 0.046 RESID 68 (D): CA 57.405 57.405 57.867 -0.462 RESID 68 (D): CB 41.087 41.087 40.358 0.729 RESID 68 (D): H 8.856 8.856 8.875 -0.019 RESID 69 (V): N 120.437 120.437 121.369 -0.932 RESID 69 (V): HA 3.475 3.475 3.860 -0.385 RESID 69 (V): CA 66.100 66.100 65.788 0.312 RESID 69 (V): CB 31.814 31.814 30.988 0.826 RESID 69 (V): H 7.926 7.926 7.918 0.008 RESID 70 (D): N 120.353 120.353 119.770 0.583 RESID 70 (D): HA 4.503 4.503 4.474 0.029 RESID 70 (D): CA 58.077 58.077 57.728 0.349 RESID 70 (D): CB 41.656 41.656 40.226 1.430 RESID 70 (D): H 7.752 7.752 8.470 -0.718 RESID 71 (V): N 120.008 120.008 120.682 -0.674 RESID 71 (V): HA 3.011 3.011 3.358 -0.347 RESID 71 (V): CA 66.773 66.773 66.951 -0.177 RESID 71 (V): CB 31.227 31.227 31.700 -0.473 RESID 71 (V): H 6.981 6.981 8.042 -1.061 RESID 72 (Q): N 118.564 118.564 119.391 -0.827 RESID 72 (Q): HA 3.824 3.824 3.895 -0.071 RESID 72 (Q): CA 60.831 60.831 58.587 2.244 RESID 72 (Q): CB 29.890 29.890 28.029 1.861 RESID 72 (Q): H 7.853 7.853 8.098 -0.245 RESID 73 (N): N 117.665 117.665 117.697 -0.032 RESID 73 (N): HA 4.595 4.595 4.438 0.157 RESID 73 (N): CA 55.341 55.341 56.253 -0.912 RESID 73 (N): CB 37.472 37.472 38.465 -0.993 RESID 73 (N): H 9.084 9.084 8.088 0.996 RESID 74 (D): N 124.148 124.148 120.747 3.401 RESID 74 (D): HA 4.845 4.845 4.346 0.499 RESID 74 (D): CA 57.394 57.394 57.052 0.342 RESID 74 (D): CB 39.400 39.400 40.491 -1.091 RESID 74 (D): H 7.745 7.745 7.911 -0.166 RESID 75 (V): N 121.980 121.980 116.551 5.429 RESID 75 (V): HA 3.258 3.258 3.939 -0.681 RESID 75 (V): CA 67.125 67.125 66.200 0.925 RESID 75 (V): CB 31.047 31.047 30.726 0.322 RESID 75 (V): H 7.963 7.963 8.054 -0.091 RESID 76 (A): N 121.703 121.703 123.313 -1.610 RESID 76 (A): HA 3.449 3.449 4.068 -0.619 RESID 76 (A): CB 18.165 18.165 18.497 -0.332 RESID 76 (A): H 8.502 8.502 8.226 0.276 RESID 77 (R): N 119.928 119.928 118.799 1.129 RESID 77 (R): CA 58.957 58.957 59.365 -0.408 RESID 77 (R): CB 30.553 30.553 30.346 0.207 RESID 77 (R): H 7.919 7.919 7.937 -0.018 RESID 78 (M): N 120.866 120.866 118.523 2.343 RESID 78 (M): HA 3.692 3.692 4.276 -0.584 RESID 78 (M): CA 59.481 59.481 59.845 -0.364 RESID 78 (M): CB 33.917 33.917 32.974 0.943 RESID 78 (M): H 8.166 8.166 8.198 -0.032 RESID 79 (I): N 120.889 120.889 116.869 4.020 RESID 79 (I): HA 3.455 3.455 3.867 -0.412 RESID 79 (I): CA 66.144 66.144 65.281 0.863 RESID 79 (I): CB 38.638 38.638 37.097 1.541 RESID 79 (I): H 7.837 7.837 8.459 -0.622 RESID 80 (T): N 117.486 117.486 117.312 0.174 RESID 80 (T): HA 4.222 4.222 4.030 0.192 RESID 80 (T): CA 67.350 67.350 67.194 0.156 RESID 80 (T): CB 68.820 68.820 68.245 0.575 RESID 80 (T): H 8.586 8.586 8.263 0.323 RESID 81 (N): N 119.977 119.977 120.549 -0.572 RESID 81 (N): HA 4.285 4.285 4.606 -0.321 RESID 81 (N): CA 55.398 55.398 56.091 -0.693 RESID 81 (N): CB 37.743 37.743 38.152 -0.409 RESID 81 (N): H 8.997 8.997 8.231 0.766 RESID 82 (A): N 120.346 120.346 123.033 -2.687 RESID 82 (A): HA 3.892 3.892 4.555 -0.663 RESID 82 (A): CA 55.178 55.178 55.383 -0.205 RESID 82 (A): CB 18.984 18.984 18.570 0.414 RESID 82 (A): H 7.204 7.204 8.239 -1.035 RESID 83 (L): N 119.805 119.805 117.432 2.373 RESID 83 (L): HA 4.173 4.173 4.020 0.153 RESID 83 (L): CA 56.799 56.799 57.957 -1.158 RESID 83 (L): CB 41.423 41.423 41.518 -0.095 RESID 83 (L): H 7.918 7.918 8.108 -0.190 RESID 84 (E): N 117.889 117.889 120.349 -2.460 RESID 84 (E): HA 4.210 4.210 4.058 0.152 RESID 84 (E): CA 57.965 57.965 59.215 -1.250 RESID 84 (E): CB 30.087 30.087 29.705 0.382 RESID 84 (E): H 8.031 8.031 8.031 0.000 RESID 85 (Y): N 116.330 116.330 116.753 -0.423 RESID 85 (Y): HA 4.181 4.181 4.573 -0.392 RESID 85 (Y): CA 61.138 61.138 59.366 1.772 RESID 85 (Y): CB 40.665 40.665 39.062 1.603 RESID 85 (Y): H 8.179 8.179 8.127 0.052 RESID 86 (N): N 113.714 113.714 117.965 -4.251 RESID 86 (N): HA 4.457 4.457 4.271 0.186 RESID 86 (N): CA 53.712 53.712 52.760 0.952 RESID 86 (N): CB 41.230 41.230 38.985 2.245 RESID 86 (N): H 7.411 7.411 7.801 -0.390 RESID 87 (A): N 122.163 122.163 122.518 -0.355 RESID 87 (A): HA 4.080 4.080 3.701 0.379 RESID 87 (A): CA 51.768 51.768 52.614 -0.846 RESID 87 (A): CB 19.004 19.004 17.739 1.265 RESID 87 (A): H 8.665 8.665 7.277 1.388 RESID 88 (K): N 124.465 124.465 124.121 0.344 RESID 88 (K): HA 2.170 2.170 4.285 -2.115 RESID 88 (K): CA 58.137 58.137 56.723 1.414 RESID 88 (K): CB 31.508 31.508 33.498 -1.990 RESID 88 (K): H 8.604 8.604 7.784 0.820 RESID 89 (G): N 111.214 111.214 105.690 5.524 RESID 89 (G): CA 45.256 45.256 44.944 0.312 RESID 89 (G): H 6.965 6.965 8.595 -1.630 RESID 90 (S): N 116.153 116.153 117.467 -1.314 RESID 90 (S): HA 4.524 4.524 4.695 -0.171 RESID 90 (S): CA 58.340 58.340 57.920 0.420 RESID 90 (S): CB 66.082 66.082 63.977 2.105 RESID 90 (S): H 8.005 8.005 8.120 -0.115 RESID 91 (T): N 117.085 117.085 116.269 0.816 RESID 91 (T): HA 3.892 3.892 4.243 -0.351 RESID 91 (T): CA 65.645 65.645 65.382 0.263 RESID 91 (T): CB 67.919 67.919 68.857 -0.938 RESID 91 (T): H 8.945 8.945 8.828 0.117 RESID 92 (W): N 121.387 121.387 121.751 -0.364 RESID 92 (W): HA 4.266 4.266 4.527 -0.261 RESID 92 (W): CA 60.153 60.153 60.324 -0.171 RESID 92 (W): CB 28.800 28.800 29.165 -0.365 RESID 92 (W): H 7.834 7.834 8.743 -0.909 RESID 93 (Y): N 120.162 120.162 120.360 -0.198 RESID 93 (Y): HA 3.729 3.729 4.254 -0.525 RESID 93 (Y): CA 62.268 62.268 60.634 1.634 RESID 93 (Y): CB 40.168 40.168 38.102 2.066 RESID 93 (Y): H 7.640 7.640 7.646 -0.006 RESID 94 (Q): N 116.090 116.090 118.366 -2.276 RESID 94 (Q): HA 4.031 4.031 3.672 0.359 RESID 94 (Q): CA 59.147 59.147 59.502 -0.355 RESID 94 (Q): CB 28.710 28.710 28.865 -0.155 RESID 94 (Q): H 8.427 8.427 7.750 0.677 RESID 95 (E): N 120.712 120.712 119.202 1.510 RESID 95 (E): HA 4.253 4.253 3.878 0.375 RESID 95 (E): CA 59.384 59.384 59.239 0.145 RESID 95 (E): CB 28.593 28.593 29.197 -0.604 RESID 95 (E): H 8.154 8.154 8.247 -0.093 RESID 96 (A): N 122.972 122.972 122.864 0.108 RESID 96 (A): HA 4.071 4.071 4.055 0.016 RESID 96 (A): CA 56.126 56.126 55.147 0.979 RESID 96 (A): CB 17.660 17.660 18.423 -0.763 RESID 96 (A): H 8.293 8.293 8.120 0.173 RESID 97 (M): N 118.331 118.331 117.747 0.584 RESID 97 (M): HA 4.285 4.285 4.058 0.227 RESID 97 (M): CA 57.400 57.400 58.755 -1.355 RESID 97 (M): CB 30.752 30.752 32.449 -1.697 RESID 97 (M): H 8.601 8.601 8.162 0.439 RESID 98 (S): N 116.634 116.634 115.891 0.743 RESID 98 (S): HA 4.311 4.311 4.053 0.258 RESID 98 (S): CA 62.132 62.132 61.466 0.666 RESID 98 (S): H 7.942 7.942 8.169 -0.227 RESID 99 (F): N 123.747 123.747 120.802 2.945 RESID 99 (F): HA 4.128 4.128 4.256 -0.128 RESID 99 (F): CA 61.828 61.828 60.755 1.073 RESID 99 (F): CB 38.295 38.295 38.952 -0.657 RESID 99 (F): H 8.679 8.679 8.054 0.625 RESID 100 (R): N 121.985 121.985 119.270 2.715 RESID 100 (R): HA 4.119 4.119 4.211 -0.092 RESID 100 (R): CA 59.997 59.997 58.766 1.231 RESID 100 (R): CB 29.728 29.728 29.770 -0.042 RESID 100 (R): H 8.862 8.862 8.371 0.490 RESID 101 (K): N 115.069 115.069 117.794 -2.725 RESID 101 (K): HA 4.250 4.250 4.209 0.041 RESID 101 (K): CA 58.261 58.261 58.790 -0.529 RESID 101 (K): CB 33.434 33.434 32.374 1.060 RESID 101 (K): H 7.666 7.666 7.706 -0.040 RESID 102 (T): N 108.543 108.543 113.259 -4.716 RESID 102 (T): HA 4.633 4.633 4.463 0.171 RESID 102 (T): CA 62.886 62.886 62.071 0.815 RESID 102 (T): CB 71.786 71.786 69.902 1.884 RESID 102 (T): H 7.559 7.559 7.528 0.031 RESID 103 (Y): N 122.299 122.299 124.687 -2.388 RESID 103 (Y): HA 4.169 4.169 4.253 -0.084 RESID 103 (Y): CA 62.414 62.414 62.042 0.372 RESID 103 (Y): CB 36.681 36.681 38.262 -1.581 RESID 103 (Y): H 8.795 8.795 8.193 0.602 RESID 104 (L): N 121.843 121.843 115.508 6.335 RESID 104 (L): HA 3.644 3.644 3.802 -0.158 RESID 104 (L): CA 57.552 57.552 57.612 -0.061 RESID 104 (L): CB 40.322 40.322 41.346 -1.024 RESID 104 (L): H 7.528 7.528 7.260 0.269 RESID 105 (D): N 121.854 121.854 119.177 2.677 RESID 105 (D): HA 4.330 4.330 4.400 -0.070 RESID 105 (D): CA 57.395 57.395 56.747 0.648 RESID 105 (D): CB 40.579 40.579 41.237 -0.658 RESID 105 (D): H 7.788 7.788 8.213 -0.425 RESID 106 (L): N 119.721 119.721 118.216 1.505 RESID 106 (L): HA 3.982 3.982 4.322 -0.340 RESID 106 (L): CA 57.700 57.700 55.899 1.801 RESID 106 (L): CB 41.721 41.721 42.474 -0.753 RESID 106 (L): H 7.900 7.900 7.656 0.244 RESID 107 (A): N 125.543 125.543 119.661 5.882 RESID 107 (A): HA 3.016 3.016 4.376 -1.360 RESID 107 (A): CA 55.647 55.647 51.407 4.240 RESID 107 (A): CB 17.073 17.073 17.128 -0.055 RESID 107 (A): H 8.317 8.317 7.696 0.621 RESID 108 (R): N 120.270 120.270 119.943 0.327 RESID 108 (R): HA 3.954 3.954 4.253 -0.299 RESID 108 (R): CA 59.464 59.464 56.953 2.511 RESID 108 (R): CB 29.618 29.618 30.926 -1.308 RESID 108 (R): H 7.682 7.682 7.677 0.005 RESID 109 (Q): N 119.528 119.528 121.586 -2.058 RESID 109 (Q): HA 3.979 3.979 4.183 -0.204 RESID 109 (Q): CA 58.464 58.464 58.381 0.083 RESID 109 (Q): CB 28.978 28.978 28.748 0.230 RESID 109 (Q): H 8.455 8.455 8.431 0.024 RESID 110 (S): N 113.069 113.069 112.927 0.142 RESID 110 (S): HA 4.335 4.335 4.458 -0.123 RESID 110 (S): CA 59.317 59.317 58.358 0.959 RESID 110 (S): CB 64.083 64.083 63.447 0.636 RESID 110 (S): H 7.394 7.394 8.307 -0.913 N HA C CA CB H RESID 3 (K): 2.094 -0.088 ----- -0.104 0.299 -0.049 RESID 4 (N): 2.970 0.138 ----- -0.746 1.232 -0.039 RESID 5 (E): 3.726 0.032 ----- -0.386 0.418 0.151 RESID 6 (R): 3.608 -0.117 ----- 0.617 -1.673 0.728 RESID 7 (D): 2.324 -0.338 ----- -0.362 -0.732 -0.259 RESID 8 (T): 2.300 0.195 ----- -2.811 0.666 0.045 RESID 9 (S): 2.269 -0.006 ----- -0.033 0.652 0.322 RESID 10 (F): 0.955 ----- ----- -2.376 0.238 0.309 RESID 11 (N): ----- -0.248 ----- -1.161 -2.362 ----- RESID 12 (K): -0.701 -0.748 ----- 1.413 0.419 -0.793 RESID 13 (N): -1.687 -0.153 ----- 1.073 -0.029 0.516 RESID 14 (G): 0.285 ----- ----- 0.536 ----- -0.665 RESID 15 (C): -0.833 0.076 ----- 3.374 -0.739 0.945 RESID 16 (L): -1.634 0.026 ----- 0.026 -0.804 -0.010 RESID 17 (V): 5.245 -0.075 ----- 1.391 0.779 0.296 RESID 18 (F): -0.339 0.071 ----- -2.600 0.331 0.380 RESID 19 (V): -2.555 -0.127 ----- 1.979 0.502 -0.180 RESID 20 (S): 0.237 0.279 ----- 0.229 ----- 0.068 RESID 21 (R): 1.092 0.315 ----- 0.840 0.491 0.500 RESID 22 (L): -0.821 -0.064 ----- -1.060 0.923 0.274 RESID 23 (W): 2.491 -0.781 ----- 2.542 -0.351 0.786 RESID 24 (D): 0.920 0.279 ----- 0.247 0.247 0.739 RESID 25 (L): 1.794 0.232 ----- -0.366 0.435 0.247 RESID 26 (D): -0.362 0.366 ----- -2.603 0.364 -0.334 RESID 27 (K): 3.182 ----- ----- -0.248 -0.199 -0.147 RESID 28 (L): ----- -0.033 ----- -1.536 -0.692 ----- RESID 29 (G): 4.399 ----- ----- 0.271 ----- -0.255 RESID 30 (M): -1.699 -0.897 ----- 2.430 1.419 0.192 RESID 31 (F): -0.526 0.502 ----- -1.193 -1.161 2.602 RESID 32 (H): -4.192 -1.121 ----- 2.248 2.442 -1.376 RESID 33 (H): -4.959 ----- ----- ----- 9.474 0.579 RESID 34 (P): ----- -0.242 ----- 0.181 -0.528 ----- RESID 35 (V): 6.646 -0.555 ----- 0.651 0.255 0.425 RESID 36 (S): 3.257 0.107 ----- -0.536 -0.726 0.516 RESID 37 (A): -0.985 -0.142 ----- -0.408 -0.147 0.312 RESID 38 (E): -1.759 -0.096 ----- -0.475 0.335 0.224 RESID 39 (E): 0.704 ----- ----- 0.344 -0.479 -0.284 RESID 40 (L): -1.568 ----- ----- -0.640 -2.520 -0.172 RESID 41 (P): ----- 0.119 ----- 0.048 0.376 ----- RESID 42 (D): -0.940 -0.059 ----- 1.965 1.632 -0.069 RESID 43 (Y): 4.480 -0.337 ----- 0.676 2.522 0.051 RESID 44 (H): -3.264 0.449 ----- -1.542 -0.071 0.774 RESID 45 (T): -0.215 -0.098 ----- -0.772 -0.114 -0.292 RESID 46 (V): 1.255 -0.057 ----- -0.833 0.643 -0.416 RESID 47 (I): 11.828 -0.845 ----- -3.182 -5.263 -0.118 RESID 48 (K): 4.726 0.694 ----- -2.063 1.745 -0.413 RESID 49 (R): -2.810 0.065 ----- -0.444 -0.300 0.279 RESID 50 (P): ----- -0.374 ----- 0.754 0.001 ----- RESID 51 (V): 1.383 -0.135 ----- 1.684 0.887 0.114 RESID 52 (D): -2.954 -0.013 ----- 0.563 -0.013 -0.918 RESID 53 (L): -4.042 2.433 ----- 0.478 0.857 0.362 RESID 54 (S): 4.175 ----- ----- 1.009 ----- 0.239 RESID 55 (S): ----- 0.107 ----- 0.298 -0.871 ----- RESID 56 (I): 2.514 0.398 ----- 1.211 0.739 0.478 RESID 57 (R): -0.598 -0.219 ----- 2.224 0.881 0.184 RESID 58 (D): -0.636 -0.144 ----- 0.715 0.957 -0.149 RESID 59 (G): -1.829 ----- ----- 0.713 ----- -0.145 RESID 60 (I): 1.731 0.450 ----- 3.183 1.293 0.802 RESID 61 (E): -0.402 0.045 ----- 1.014 0.354 0.500 RESID 62 (K): 0.358 0.056 ----- 0.855 0.149 0.593 RESID 63 (G): 1.061 ----- ----- 1.413 ----- -0.073 RESID 64 (T): -1.113 -0.023 ----- -1.971 -0.528 0.713 RESID 65 (Y): -0.550 -0.200 ----- 1.618 3.754 -0.310 RESID 66 (A): -4.367 -0.867 ----- 0.743 -0.650 0.598 RESID 67 (T): -9.195 0.065 ----- 0.478 2.366 -0.290 RESID 68 (D): 0.458 0.046 ----- -0.462 0.729 -0.019 RESID 69 (V): -0.932 -0.385 ----- 0.312 0.826 0.008 RESID 70 (D): 0.583 0.029 ----- 0.349 1.430 -0.718 RESID 71 (V): -0.674 -0.347 ----- -0.177 -0.473 -1.061 RESID 72 (Q): -0.827 -0.071 ----- 2.244 1.861 -0.245 RESID 73 (N): -0.032 0.157 ----- -0.912 -0.993 0.996 RESID 74 (D): 3.401 0.499 ----- 0.342 -1.091 -0.166 RESID 75 (V): 5.429 -0.681 ----- 0.925 0.322 -0.091 RESID 76 (A): -1.610 -0.619 ----- ----- -0.332 0.276 RESID 77 (R): 1.129 ----- ----- -0.408 0.207 -0.018 RESID 78 (M): 2.343 -0.584 ----- -0.364 0.943 -0.032 RESID 79 (I): 4.020 -0.412 ----- 0.863 1.541 -0.622 RESID 80 (T): 0.174 0.192 ----- 0.156 0.575 0.323 RESID 81 (N): -0.572 -0.321 ----- -0.693 -0.409 0.766 RESID 82 (A): -2.687 -0.663 ----- -0.205 0.414 -1.035 RESID 83 (L): 2.373 0.153 ----- -1.158 -0.095 -0.190 RESID 84 (E): -2.460 0.152 ----- -1.250 0.382 0.000 RESID 85 (Y): -0.423 -0.392 ----- 1.772 1.603 0.052 RESID 86 (N): -4.251 0.186 ----- 0.952 2.245 -0.390 RESID 87 (A): -0.355 0.379 ----- -0.846 1.265 1.388 RESID 88 (K): 0.344 -2.115 ----- 1.414 -1.990 0.820 RESID 89 (G): 5.524 ----- ----- 0.312 ----- -1.630 RESID 90 (S): -1.314 -0.171 ----- 0.420 2.105 -0.115 RESID 91 (T): 0.816 -0.351 ----- 0.263 -0.938 0.117 RESID 92 (W): -0.364 -0.261 ----- -0.171 -0.365 -0.909 RESID 93 (Y): -0.198 -0.525 ----- 1.634 2.066 -0.006 RESID 94 (Q): -2.276 0.359 ----- -0.355 -0.155 0.677 RESID 95 (E): 1.510 0.375 ----- 0.145 -0.604 -0.093 RESID 96 (A): 0.108 0.016 ----- 0.979 -0.763 0.173 RESID 97 (M): 0.584 0.227 ----- -1.355 -1.697 0.439 RESID 98 (S): 0.743 0.258 ----- 0.666 ----- -0.227 RESID 99 (F): 2.945 -0.128 ----- 1.073 -0.657 0.625 RESID 100 (R): 2.715 -0.092 ----- 1.231 -0.042 0.490 RESID 101 (K): -2.725 0.041 ----- -0.529 1.060 -0.040 RESID 102 (T): -4.716 0.171 ----- 0.815 1.884 0.031 RESID 103 (Y): -2.388 -0.084 ----- 0.372 -1.581 0.602 RESID 104 (L): 6.335 -0.158 ----- -0.061 -1.024 0.269 RESID 105 (D): 2.677 -0.070 ----- 0.648 -0.658 -0.425 RESID 106 (L): 1.505 -0.340 ----- 1.801 -0.753 0.244 RESID 107 (A): 5.882 -1.360 ----- 4.240 -0.055 0.621 RESID 108 (R): 0.327 -0.299 ----- 2.511 -1.308 0.005 RESID 109 (Q): -2.058 -0.204 ----- 0.083 0.230 0.024 RESID 110 (S): 0.142 -0.123 ----- 0.959 0.636 -0.913 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 102 Average Difference: -0.467 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 102 Average Difference: 0.087 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 107 Average Difference: -0.288 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 101 Average Difference: -0.252 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 102 Average Difference: -0.089 +/- 0.574 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 5.119 -0.640 RESID 2 (S): CA 58.201 58.201 57.516 0.685 RESID 2 (S): CB 63.944 63.944 65.019 -1.075 RESID 3 (K): N 122.735 122.735 120.590 2.145 RESID 3 (K): HA 4.302 4.302 4.741 -0.439 RESID 3 (K): CA 56.824 56.824 55.849 0.975 RESID 3 (K): CB 33.020 33.020 34.395 -1.375 RESID 3 (K): H 8.372 8.372 8.677 -0.305 RESID 4 (N): N 120.046 120.046 119.053 0.993 RESID 4 (N): HA 4.649 4.649 4.951 -0.302 RESID 4 (N): CA 53.347 53.347 52.942 0.405 RESID 4 (N): CB 38.932 38.932 38.655 0.277 RESID 4 (N): H 8.602 8.602 8.717 -0.115 RESID 5 (E): N 121.760 121.760 123.272 -1.512 RESID 5 (E): HA 4.242 4.242 4.236 0.006 RESID 5 (E): CA 56.936 56.936 58.745 -1.809 RESID 5 (E): CB 30.339 30.339 29.851 0.488 RESID 5 (E): H 8.438 8.438 9.106 -0.668 RESID 6 (R): N 120.975 120.975 118.630 2.345 RESID 6 (R): HA 4.288 4.288 4.351 -0.063 RESID 6 (R): CA 56.283 56.283 56.421 -0.138 RESID 6 (R): CB 30.593 30.593 30.666 -0.073 RESID 6 (R): H 8.356 8.356 8.016 0.340 RESID 7 (D): N 121.521 121.521 116.513 5.008 RESID 7 (D): HA 4.654 4.654 4.088 0.566 RESID 7 (D): CA 54.654 54.654 55.182 -0.528 RESID 7 (D): CB 41.219 41.219 39.644 1.575 RESID 7 (D): H 8.388 8.388 8.035 0.353 RESID 8 (T): N 113.888 113.888 105.384 8.504 RESID 8 (T): HA 4.436 4.436 4.432 0.004 RESID 8 (T): CA 61.387 61.387 61.726 -0.339 RESID 8 (T): CB 69.623 69.623 70.094 -0.471 RESID 8 (T): H 8.148 8.148 7.518 0.630 RESID 9 (S): N 117.862 117.862 115.984 1.878 RESID 9 (S): HA 4.482 4.482 4.621 -0.139 RESID 9 (S): CA 59.079 59.079 58.701 0.378 RESID 9 (S): CB 64.154 64.154 65.023 -0.869 RESID 9 (S): H 8.400 8.400 8.071 0.329 RESID 10 (F): N 124.125 124.125 117.459 6.666 RESID 10 (F): CA 55.526 55.526 55.515 0.011 RESID 10 (F): CB 41.210 41.210 40.294 0.916 RESID 10 (F): H 8.319 8.319 6.989 1.330 RESID 11 (N): HA 4.617 4.617 4.911 -0.294 RESID 11 (N): CA 50.779 50.779 52.523 -1.744 RESID 11 (N): CB 37.108 37.108 38.278 -1.169 RESID 12 (K): N 125.928 125.928 125.189 0.739 RESID 12 (K): HA 2.998 2.998 4.031 -1.033 RESID 12 (K): CA 60.936 60.936 59.393 1.543 RESID 12 (K): CB 32.665 32.665 32.729 -0.064 RESID 12 (K): H 7.891 7.891 8.088 -0.197 RESID 13 (N): N 115.119 115.119 116.234 -1.115 RESID 13 (N): HA 4.298 4.298 4.485 -0.187 RESID 13 (N): CA 56.575 56.575 56.253 0.322 RESID 13 (N): CB 37.894 37.894 37.239 0.655 RESID 13 (N): H 8.658 8.658 8.704 -0.046 RESID 14 (G): N 108.366 108.366 109.028 -0.662 RESID 14 (G): CA 47.721 47.721 47.052 0.669 RESID 14 (G): H 7.767 7.767 7.919 -0.152 RESID 15 (C): N 120.383 120.383 120.860 -0.477 RESID 15 (C): HA 4.231 4.231 4.192 0.039 RESID 15 (C): CA 65.697 65.697 62.820 2.877 RESID 15 (C): CB 26.602 26.602 26.387 0.215 RESID 15 (C): H 8.323 8.323 7.496 0.827 RESID 16 (L): N 120.420 120.420 122.212 -1.792 RESID 16 (L): HA 4.074 4.074 4.041 0.033 RESID 16 (L): CA 58.346 58.346 58.489 -0.143 RESID 16 (L): CB 41.010 41.010 41.917 -0.907 RESID 16 (L): H 8.126 8.126 8.205 -0.079 RESID 17 (V): N 123.733 123.733 119.155 4.578 RESID 17 (V): HA 3.647 3.647 3.595 0.052 RESID 17 (V): CA 66.885 66.885 66.834 0.051 RESID 17 (V): CB 31.753 31.753 31.334 0.419 RESID 17 (V): H 8.360 8.360 8.110 0.250 RESID 18 (F): N 121.885 121.885 121.331 0.554 RESID 18 (F): HA 4.474 4.474 4.269 0.205 RESID 18 (F): CA 59.090 59.090 62.162 -3.072 RESID 18 (F): CB 39.585 39.585 39.333 0.252 RESID 18 (F): H 8.552 8.552 8.090 0.462 RESID 19 (V): N 116.866 116.866 117.127 -0.261 RESID 19 (V): HA 3.264 3.264 3.184 0.080 RESID 19 (V): CA 67.236 67.236 65.462 1.774 RESID 19 (V): CB 31.439 31.439 29.668 1.771 RESID 19 (V): H 8.150 8.150 8.364 -0.214 RESID 20 (S): N 116.718 116.718 117.824 -1.106 RESID 20 (S): HA 4.155 4.155 4.193 -0.038 RESID 20 (S): CA 62.654 62.654 62.183 0.471 RESID 20 (S): H 8.154 8.154 7.986 0.168 RESID 21 (R): N 122.066 122.066 120.998 1.068 RESID 21 (R): HA 4.197 4.197 4.197 0.000 RESID 21 (R): CA 58.669 58.669 57.962 0.707 RESID 21 (R): CB 29.901 29.901 29.231 0.670 RESID 21 (R): H 8.517 8.517 7.811 0.706 RESID 22 (L): N 120.129 120.129 121.275 -1.146 RESID 22 (L): HA 3.757 3.757 3.990 -0.233 RESID 22 (L): CA 57.837 57.837 58.106 -0.269 RESID 22 (L): CB 42.262 42.262 41.526 0.736 RESID 22 (L): H 7.962 7.962 8.137 -0.175 RESID 23 (W): N 119.889 119.889 116.716 3.173 RESID 23 (W): HA 3.622 3.622 4.448 -0.826 RESID 23 (W): CA 61.889 61.889 59.463 2.426 RESID 23 (W): CB 28.090 28.090 28.503 -0.413 RESID 23 (W): H 8.846 8.846 7.942 0.904 RESID 24 (D): N 118.120 118.120 117.388 0.732 RESID 24 (D): HA 4.551 4.551 4.448 0.103 RESID 24 (D): CA 56.694 56.694 56.946 -0.252 RESID 24 (D): CB 40.935 40.935 41.528 -0.593 RESID 24 (D): H 7.946 7.946 7.428 0.518 RESID 25 (L): N 120.219 120.219 115.263 4.956 RESID 25 (L): HA 4.169 4.169 3.766 0.403 RESID 25 (L): CA 56.130 56.130 56.605 -0.475 RESID 25 (L): CB 42.779 42.779 41.778 1.001 RESID 25 (L): H 7.779 7.779 7.692 0.087 RESID 26 (D): N 118.912 118.912 119.055 -0.143 RESID 26 (D): HA 4.832 4.832 4.588 0.244 RESID 26 (D): CA 51.875 51.875 53.714 -1.839 RESID 26 (D): CB 39.658 39.658 39.859 -0.201 RESID 26 (D): H 7.576 7.576 7.871 -0.295 RESID 27 (K): N 126.220 126.220 122.954 3.266 RESID 27 (K): CA 58.093 58.093 58.321 -0.228 RESID 27 (K): CB 32.293 32.293 32.463 -0.170 RESID 27 (K): H 7.874 7.874 8.254 -0.380 RESID 28 (L): HA 4.109 4.109 4.160 -0.051 RESID 28 (L): CA 55.009 55.009 56.779 -1.770 RESID 28 (L): CB 41.765 41.765 42.374 -0.609 RESID 29 (G): N 110.548 110.548 107.106 3.442 RESID 29 (G): CA 45.767 45.767 45.062 0.705 RESID 29 (G): H 7.291 7.291 7.980 -0.689 RESID 30 (M): N 121.581 121.581 121.971 -0.390 RESID 30 (M): HA 3.665 3.665 4.741 -1.076 RESID 30 (M): CA 57.567 57.567 54.940 2.627 RESID 30 (M): CB 31.869 31.869 32.733 -0.864 RESID 30 (M): H 8.457 8.457 8.086 0.371 RESID 31 (F): N 123.012 123.012 123.707 -0.695 RESID 31 (F): HA 4.970 4.970 4.442 0.528 RESID 31 (F): CA 56.453 56.453 57.694 -1.241 RESID 31 (F): CB 39.376 39.376 40.958 -1.582 RESID 31 (F): H 10.538 10.538 8.917 1.621 RESID 32 (H): N 117.612 117.612 121.351 -3.739 RESID 32 (H): HA 3.708 3.708 4.686 -0.978 RESID 32 (H): CA 57.674 57.674 55.534 2.140 RESID 32 (H): CB 31.586 31.586 28.582 3.004 RESID 32 (H): H 6.500 6.500 7.937 -1.437 RESID 33 (H): N 114.240 114.240 118.096 -3.856 RESID 33 (H): CB 42.106 42.106 32.860 9.246 RESID 33 (H): H 8.256 8.256 7.610 0.646 RESID 34 (P): HA 4.334 4.334 4.490 -0.156 RESID 34 (P): CA 62.692 62.692 62.471 0.221 RESID 34 (P): CB 31.967 31.967 32.244 -0.277 RESID 35 (V): N 124.101 124.101 118.139 5.962 RESID 35 (V): HA 3.621 3.621 4.110 -0.489 RESID 35 (V): CA 62.897 62.897 62.149 0.748 RESID 35 (V): CB 32.334 32.334 31.985 0.349 RESID 35 (V): H 8.429 8.429 7.917 0.512 RESID 36 (S): N 122.295 122.295 119.507 2.788 RESID 36 (S): HA 4.477 4.477 4.339 0.138 RESID 36 (S): CA 56.878 56.878 57.461 -0.583 RESID 36 (S): CB 63.981 63.981 64.797 -0.817 RESID 36 (S): H 8.665 8.665 8.284 0.381 RESID 37 (A): N 130.225 130.225 130.988 -0.763 RESID 37 (A): HA 4.103 4.103 4.183 -0.080 RESID 37 (A): CA 53.958 53.958 54.120 -0.161 RESID 37 (A): CB 18.481 18.481 18.691 -0.209 RESID 37 (A): H 8.926 8.926 8.589 0.337 RESID 38 (E): N 115.484 115.484 117.842 -2.358 RESID 38 (E): HA 3.979 3.979 4.084 -0.105 RESID 38 (E): CA 58.258 58.258 58.678 -0.420 RESID 38 (E): CB 29.716 29.716 29.229 0.487 RESID 38 (E): H 7.994 7.994 8.255 -0.261 RESID 39 (E): N 118.196 118.196 118.622 -0.426 RESID 39 (E): CA 57.582 57.582 56.974 0.608 RESID 39 (E): CB 30.764 30.764 31.008 -0.243 RESID 39 (E): H 7.381 7.381 7.680 -0.299 RESID 40 (L): N 118.767 118.767 121.505 -2.738 RESID 40 (L): CA 52.073 52.073 51.607 0.466 RESID 40 (L): CB 39.898 39.898 43.688 -3.790 RESID 40 (L): H 7.585 7.585 7.725 -0.140 RESID 41 (P): HA 4.597 4.597 4.520 0.077 RESID 41 (P): CA 65.028 65.028 65.023 0.005 RESID 41 (P): CB 32.122 32.122 31.751 0.371 RESID 42 (D): N 114.709 114.709 116.233 -1.524 RESID 42 (D): HA 4.624 4.624 4.698 -0.074 RESID 42 (D): CA 53.883 53.883 52.222 1.661 RESID 42 (D): CB 40.776 40.776 39.400 1.376 RESID 42 (D): H 8.361 8.361 8.506 -0.145 RESID 43 (Y): N 124.466 124.466 120.191 4.275 RESID 43 (Y): HA 3.720 3.720 4.104 -0.384 RESID 43 (Y): CA 62.349 62.349 61.352 0.997 RESID 43 (Y): CB 39.263 39.263 36.681 2.582 RESID 43 (Y): H 7.871 7.871 7.915 -0.044 RESID 44 (H): N 114.631 114.631 117.654 -3.023 RESID 44 (H): HA 4.427 4.427 3.867 0.560 RESID 44 (H): CA 58.183 58.183 59.408 -1.225 RESID 44 (H): CB 29.253 29.253 29.414 -0.161 RESID 44 (H): H 8.703 8.703 8.095 0.608 RESID 45 (T): N 113.031 113.031 113.346 -0.315 RESID 45 (T): HA 4.107 4.107 4.199 -0.092 RESID 45 (T): CA 63.732 63.732 64.491 -0.759 RESID 45 (T): CB 69.078 69.078 69.138 -0.060 RESID 45 (T): H 7.446 7.446 7.691 -0.245 RESID 46 (V): N 120.501 120.501 120.133 0.368 RESID 46 (V): HA 3.906 3.906 3.975 -0.069 RESID 46 (V): CA 64.057 64.057 64.468 -0.410 RESID 46 (V): CB 33.782 33.782 32.587 1.195 RESID 46 (V): H 7.244 7.244 7.863 -0.619 RESID 47 (I): N 121.637 121.637 115.843 5.794 RESID 47 (I): HA 3.982 3.982 4.386 -0.404 RESID 47 (I): CA 57.437 57.437 60.497 -3.060 RESID 47 (I): CB 35.105 35.105 40.548 -5.443 RESID 47 (I): H 8.033 8.033 8.313 -0.280 RESID 48 (K): N 124.243 124.243 118.657 5.586 RESID 48 (K): HA 4.156 4.156 3.364 0.792 RESID 48 (K): CA 57.000 57.000 58.635 -1.635 RESID 48 (K): CB 32.759 32.759 31.009 1.750 RESID 48 (K): H 7.967 7.967 8.029 -0.062 RESID 49 (R): N 118.590 118.590 120.254 -1.664 RESID 49 (R): HA 4.754 4.754 4.631 0.123 RESID 49 (R): CA 53.323 53.323 53.481 -0.158 RESID 49 (R): CB 30.631 30.631 30.326 0.305 RESID 49 (R): H 8.246 8.246 7.827 0.419 RESID 50 (P): HA 4.126 4.126 4.472 -0.346 RESID 50 (P): CA 63.013 63.013 62.370 0.643 RESID 50 (P): CB 32.758 32.758 32.542 0.215 RESID 51 (V): N 120.644 120.644 120.348 0.296 RESID 51 (V): HA 4.327 4.327 4.404 -0.077 RESID 51 (V): CA 62.587 62.587 60.425 2.162 RESID 51 (V): CB 34.832 34.832 33.731 1.101 RESID 51 (V): H 8.260 8.260 8.288 -0.028 RESID 52 (D): N 121.640 121.640 125.214 -3.574 RESID 52 (D): HA 4.831 4.831 4.948 -0.117 RESID 52 (D): CA 53.352 53.352 52.663 0.689 RESID 52 (D): CB 44.185 44.185 44.144 0.041 RESID 52 (D): H 7.311 7.311 8.302 -0.991 RESID 53 (L): N 117.277 117.277 121.507 -4.230 RESID 53 (L): HA 6.614 6.614 4.076 2.538 RESID 53 (L): CA 58.591 58.591 57.267 1.324 RESID 53 (L): CB 43.312 43.312 42.278 1.034 RESID 53 (L): H 9.198 9.198 8.112 1.086 RESID 54 (S): N 118.173 118.173 113.185 4.988 RESID 54 (S): CA 63.185 63.185 61.634 1.551 RESID 54 (S): H 8.602 8.602 8.526 0.076 RESID 55 (S): HA 4.308 4.308 4.196 0.112 RESID 55 (S): CA 61.996 61.996 61.337 0.659 RESID 55 (S): CB 62.179 62.179 62.828 -0.649 RESID 56 (I): N 125.099 125.099 122.014 3.085 RESID 56 (I): HA 4.300 4.300 3.766 0.534 RESID 56 (I): CA 65.420 65.420 63.888 1.532 RESID 56 (I): CB 38.715 38.715 36.488 2.227 RESID 56 (I): H 8.219 8.219 7.231 0.988 RESID 57 (R): N 120.283 120.283 120.288 -0.005 RESID 57 (R): HA 3.810 3.810 3.907 -0.097 RESID 57 (R): CA 60.960 60.960 59.578 1.382 RESID 57 (R): CB 30.303 30.303 29.681 0.622 RESID 57 (R): H 8.444 8.444 7.580 0.864 RESID 58 (D): N 117.502 117.502 118.165 -0.663 RESID 58 (D): HA 4.365 4.365 4.457 -0.092 RESID 58 (D): CA 57.577 57.577 57.206 0.371 RESID 58 (D): CB 41.510 41.510 40.708 0.802 RESID 58 (D): H 8.278 8.278 7.777 0.501 RESID 59 (G): N 106.787 106.787 108.330 -1.543 RESID 59 (G): CA 47.719 47.719 47.012 0.707 RESID 59 (G): H 8.211 8.211 8.205 0.006 RESID 60 (I): N 122.919 122.919 121.802 1.117 RESID 60 (I): HA 4.107 4.107 3.792 0.315 RESID 60 (I): CA 66.269 66.269 63.465 2.804 RESID 60 (I): CB 38.276 38.276 36.928 1.348 RESID 60 (I): H 8.754 8.754 8.032 0.722 RESID 61 (E): N 118.586 118.586 119.677 -1.091 RESID 61 (E): HA 4.053 4.053 4.050 0.003 RESID 61 (E): CA 59.736 59.736 58.476 1.260 RESID 61 (E): CB 29.789 29.789 29.224 0.565 RESID 61 (E): H 8.312 8.312 7.718 0.594 RESID 62 (K): N 116.410 116.410 116.288 0.122 RESID 62 (K): HA 4.265 4.265 4.268 -0.003 RESID 62 (K): CA 56.972 56.972 55.837 1.135 RESID 62 (K): CB 33.448 33.448 32.870 0.578 RESID 62 (K): H 8.386 8.386 7.681 0.705 RESID 63 (G): N 108.369 108.369 106.987 1.382 RESID 63 (G): CA 46.529 46.529 44.935 1.594 RESID 63 (G): H 7.794 7.794 7.775 0.019 RESID 64 (T): N 112.951 112.951 113.324 -0.373 RESID 64 (T): HA 3.852 3.852 3.861 -0.009 RESID 64 (T): CA 63.448 63.448 63.710 -0.262 RESID 64 (T): CB 68.247 68.247 67.451 0.796 RESID 64 (T): H 8.541 8.541 7.811 0.730 RESID 65 (Y): N 118.411 118.411 119.316 -0.905 RESID 65 (Y): HA 4.500 4.500 3.913 0.587 RESID 65 (Y): CA 57.596 57.596 62.136 -4.540 RESID 65 (Y): CB 40.730 40.730 37.464 3.267 RESID 65 (Y): H 7.191 7.191 8.041 -0.850 RESID 66 (A): N 123.133 123.133 119.693 3.440 RESID 66 (A): HA 3.917 3.917 4.469 -0.552 RESID 66 (A): CA 52.734 52.734 52.690 0.044 RESID 66 (A): CB 20.379 20.379 21.006 -0.627 RESID 66 (A): H 9.032 9.032 8.534 0.498 RESID 67 (T): N 103.589 103.589 109.528 -5.939 RESID 67 (T): HA 4.839 4.839 4.654 0.185 RESID 67 (T): CA 60.855 60.855 60.694 0.161 RESID 67 (T): CB 73.682 73.682 71.435 2.247 RESID 67 (T): H 7.363 7.363 7.414 -0.051 RESID 68 (D): N 122.642 122.642 120.368 2.274 RESID 68 (D): HA 4.411 4.411 4.355 0.056 RESID 68 (D): CA 57.405 57.405 57.163 0.242 RESID 68 (D): CB 41.087 41.087 40.048 1.039 RESID 68 (D): H 8.856 8.856 8.771 0.085 RESID 69 (V): N 120.437 120.437 119.798 0.639 RESID 69 (V): HA 3.475 3.475 3.728 -0.253 RESID 69 (V): CA 66.100 66.100 65.960 0.140 RESID 69 (V): CB 31.814 31.814 31.149 0.665 RESID 69 (V): H 7.926 7.926 8.038 -0.112 RESID 70 (D): N 120.353 120.353 119.614 0.739 RESID 70 (D): HA 4.503 4.503 4.210 0.293 RESID 70 (D): CA 58.077 58.077 57.438 0.639 RESID 70 (D): CB 41.656 41.656 40.072 1.584 RESID 70 (D): H 7.752 7.752 8.104 -0.352 RESID 71 (V): N 120.008 120.008 119.599 0.409 RESID 71 (V): HA 3.011 3.011 3.562 -0.551 RESID 71 (V): CA 66.773 66.773 66.864 -0.091 RESID 71 (V): CB 31.227 31.227 31.301 -0.074 RESID 71 (V): H 6.981 6.981 8.039 -1.058 RESID 72 (Q): N 118.564 118.564 120.469 -1.905 RESID 72 (Q): HA 3.824 3.824 3.972 -0.148 RESID 72 (Q): CA 60.831 60.831 59.354 1.477 RESID 72 (Q): CB 29.890 29.890 28.284 1.606 RESID 72 (Q): H 7.853 7.853 8.087 -0.234 RESID 73 (N): N 117.665 117.665 118.249 -0.584 RESID 73 (N): HA 4.595 4.595 4.359 0.236 RESID 73 (N): CA 55.341 55.341 56.239 -0.898 RESID 73 (N): CB 37.472 37.472 38.066 -0.594 RESID 73 (N): H 9.084 9.084 7.919 1.165 RESID 74 (D): N 124.148 124.148 120.465 3.683 RESID 74 (D): HA 4.845 4.845 4.288 0.557 RESID 74 (D): CA 57.394 57.394 56.968 0.426 RESID 74 (D): CB 39.400 39.400 40.473 -1.073 RESID 74 (D): H 7.745 7.745 7.872 -0.127 RESID 75 (V): N 121.980 121.980 120.333 1.647 RESID 75 (V): HA 3.258 3.258 3.641 -0.383 RESID 75 (V): CA 67.125 67.125 66.541 0.584 RESID 75 (V): CB 31.047 31.047 31.407 -0.360 RESID 75 (V): H 7.963 7.963 7.945 0.018 RESID 76 (A): N 121.703 121.703 121.698 0.005 RESID 76 (A): HA 3.449 3.449 3.950 -0.501 RESID 76 (A): CB 18.165 18.165 18.160 0.005 RESID 76 (A): H 8.502 8.502 8.121 0.381 RESID 77 (R): N 119.928 119.928 118.185 1.743 RESID 77 (R): CA 58.957 58.957 59.235 -0.278 RESID 77 (R): CB 30.553 30.553 30.098 0.455 RESID 77 (R): H 7.919 7.919 7.954 -0.035 RESID 78 (M): N 120.866 120.866 119.558 1.308 RESID 78 (M): HA 3.692 3.692 4.413 -0.721 RESID 78 (M): CA 59.481 59.481 59.507 -0.026 RESID 78 (M): CB 33.917 33.917 32.739 1.178 RESID 78 (M): H 8.166 8.166 8.044 0.122 RESID 79 (I): N 120.889 120.889 119.268 1.621 RESID 79 (I): HA 3.455 3.455 3.707 -0.252 RESID 79 (I): CA 66.144 66.144 63.474 2.670 RESID 79 (I): CB 38.638 38.638 35.935 2.703 RESID 79 (I): H 7.837 7.837 8.389 -0.552 RESID 80 (T): N 117.486 117.486 116.238 1.248 RESID 80 (T): HA 4.222 4.222 3.957 0.265 RESID 80 (T): CA 67.350 67.350 67.344 0.006 RESID 80 (T): CB 68.820 68.820 68.374 0.446 RESID 80 (T): H 8.586 8.586 8.330 0.256 RESID 81 (N): N 119.977 119.977 120.430 -0.453 RESID 81 (N): HA 4.285 4.285 4.717 -0.432 RESID 81 (N): CA 55.398 55.398 56.446 -1.048 RESID 81 (N): CB 37.743 37.743 38.474 -0.730 RESID 81 (N): H 8.997 8.997 8.347 0.650 RESID 82 (A): N 120.346 120.346 123.644 -3.298 RESID 82 (A): HA 3.892 3.892 4.244 -0.352 RESID 82 (A): CA 55.178 55.178 54.998 0.180 RESID 82 (A): CB 18.984 18.984 18.451 0.533 RESID 82 (A): H 7.204 7.204 8.165 -0.961 RESID 83 (L): N 119.805 119.805 117.127 2.678 RESID 83 (L): HA 4.173 4.173 4.240 -0.067 RESID 83 (L): CA 56.799 56.799 57.414 -0.615 RESID 83 (L): CB 41.423 41.423 42.065 -0.641 RESID 83 (L): H 7.918 7.918 7.961 -0.043 RESID 84 (E): N 117.889 117.889 118.967 -1.078 RESID 84 (E): HA 4.210 4.210 4.160 0.050 RESID 84 (E): CA 57.965 57.965 59.005 -1.040 RESID 84 (E): CB 30.087 30.087 30.071 0.016 RESID 84 (E): H 8.031 8.031 7.934 0.097 RESID 85 (Y): N 116.330 116.330 119.314 -2.984 RESID 85 (Y): HA 4.181 4.181 4.420 -0.239 RESID 85 (Y): CA 61.138 61.138 60.239 0.899 RESID 85 (Y): CB 40.665 40.665 38.913 1.752 RESID 85 (Y): H 8.179 8.179 8.559 -0.380 RESID 86 (N): N 113.714 113.714 115.397 -1.683 RESID 86 (N): HA 4.457 4.457 4.528 -0.071 RESID 86 (N): CA 53.712 53.712 52.612 1.100 RESID 86 (N): CB 41.230 41.230 40.198 1.032 RESID 86 (N): H 7.411 7.411 7.583 -0.172 RESID 87 (A): N 122.163 122.163 123.259 -1.096 RESID 87 (A): HA 4.080 4.080 4.234 -0.154 RESID 87 (A): CA 51.768 51.768 52.894 -1.126 RESID 87 (A): CB 19.004 19.004 17.985 1.020 RESID 87 (A): H 8.665 8.665 7.346 1.319 RESID 88 (K): N 124.465 124.465 124.461 0.004 RESID 88 (K): HA 2.170 2.170 4.342 -2.172 RESID 88 (K): CA 58.137 58.137 56.483 1.654 RESID 88 (K): CB 31.508 31.508 33.970 -2.462 RESID 88 (K): H 8.604 8.604 8.141 0.463 RESID 89 (G): N 111.214 111.214 106.846 4.368 RESID 89 (G): CA 45.256 45.256 44.936 0.320 RESID 89 (G): H 6.965 6.965 8.338 -1.373 RESID 90 (S): N 116.153 116.153 115.212 0.941 RESID 90 (S): HA 4.524 4.524 4.932 -0.408 RESID 90 (S): CA 58.340 58.340 56.345 1.995 RESID 90 (S): CB 66.082 66.082 64.929 1.153 RESID 90 (S): H 8.005 8.005 7.820 0.185 RESID 91 (T): N 117.085 117.085 118.344 -1.259 RESID 91 (T): HA 3.892 3.892 4.141 -0.249 RESID 91 (T): CA 65.645 65.645 66.199 -0.554 RESID 91 (T): CB 67.919 67.919 69.170 -1.251 RESID 91 (T): H 8.945 8.945 8.716 0.229 RESID 92 (W): N 121.387 121.387 121.011 0.376 RESID 92 (W): HA 4.266 4.266 4.356 -0.090 RESID 92 (W): CA 60.153 60.153 59.523 0.630 RESID 92 (W): CB 28.800 28.800 29.452 -0.652 RESID 92 (W): H 7.834 7.834 8.518 -0.684 RESID 93 (Y): N 120.162 120.162 120.878 -0.716 RESID 93 (Y): HA 3.729 3.729 4.099 -0.370 RESID 93 (Y): CA 62.268 62.268 61.532 0.736 RESID 93 (Y): CB 40.168 40.168 38.181 1.987 RESID 93 (Y): H 7.640 7.640 8.071 -0.431 RESID 94 (Q): N 116.090 116.090 117.495 -1.405 RESID 94 (Q): HA 4.031 4.031 3.660 0.371 RESID 94 (Q): CA 59.147 59.147 59.422 -0.275 RESID 94 (Q): CB 28.710 28.710 28.633 0.077 RESID 94 (Q): H 8.427 8.427 7.784 0.643 RESID 95 (E): N 120.712 120.712 120.216 0.496 RESID 95 (E): HA 4.253 4.253 3.965 0.288 RESID 95 (E): CA 59.384 59.384 58.921 0.463 RESID 95 (E): CB 28.593 28.593 28.817 -0.224 RESID 95 (E): H 8.154 8.154 8.122 0.032 RESID 96 (A): N 122.972 122.972 121.617 1.355 RESID 96 (A): HA 4.071 4.071 4.025 0.046 RESID 96 (A): CA 56.126 56.126 54.993 1.133 RESID 96 (A): CB 17.660 17.660 18.178 -0.518 RESID 96 (A): H 8.293 8.293 7.934 0.359 RESID 97 (M): N 118.331 118.331 117.592 0.739 RESID 97 (M): HA 4.285 4.285 4.041 0.244 RESID 97 (M): CA 57.400 57.400 58.647 -1.247 RESID 97 (M): CB 30.752 30.752 32.540 -1.788 RESID 97 (M): H 8.601 8.601 8.102 0.499 RESID 98 (S): N 116.634 116.634 115.580 1.054 RESID 98 (S): HA 4.311 4.311 4.173 0.138 RESID 98 (S): CA 62.132 62.132 61.468 0.664 RESID 98 (S): H 7.942 7.942 8.049 -0.107 RESID 99 (F): N 123.747 123.747 122.380 1.367 RESID 99 (F): HA 4.128 4.128 4.321 -0.193 RESID 99 (F): CA 61.828 61.828 60.719 1.109 RESID 99 (F): CB 38.295 38.295 39.100 -0.805 RESID 99 (F): H 8.679 8.679 8.436 0.243 RESID 100 (R): N 121.985 121.985 119.546 2.439 RESID 100 (R): HA 4.119 4.119 4.092 0.027 RESID 100 (R): CA 59.997 59.997 59.259 0.738 RESID 100 (R): CB 29.728 29.728 29.749 -0.021 RESID 100 (R): H 8.862 8.862 8.346 0.516 RESID 101 (K): N 115.069 115.069 116.732 -1.663 RESID 101 (K): HA 4.250 4.250 4.152 0.098 RESID 101 (K): CA 58.261 58.261 58.725 -0.464 RESID 101 (K): CB 33.434 33.434 32.282 1.152 RESID 101 (K): H 7.666 7.666 7.459 0.207 RESID 102 (T): N 108.543 108.543 112.678 -4.135 RESID 102 (T): HA 4.633 4.633 4.428 0.205 RESID 102 (T): CA 62.886 62.886 61.984 0.902 RESID 102 (T): CB 71.786 71.786 69.894 1.892 RESID 102 (T): H 7.559 7.559 7.907 -0.348 RESID 103 (Y): N 122.299 122.299 124.396 -2.097 RESID 103 (Y): HA 4.169 4.169 4.143 0.026 RESID 103 (Y): CA 62.414 62.414 62.137 0.277 RESID 103 (Y): CB 36.681 36.681 38.413 -1.732 RESID 103 (Y): H 8.795 8.795 8.166 0.629 RESID 104 (L): N 121.843 121.843 115.666 6.177 RESID 104 (L): HA 3.644 3.644 4.228 -0.584 RESID 104 (L): CA 57.552 57.552 58.081 -0.529 RESID 104 (L): CB 40.322 40.322 41.303 -0.981 RESID 104 (L): H 7.528 7.528 7.332 0.196 RESID 105 (D): N 121.854 121.854 119.466 2.388 RESID 105 (D): HA 4.330 4.330 4.402 -0.072 RESID 105 (D): CA 57.395 57.395 57.138 0.257 RESID 105 (D): CB 40.579 40.579 40.949 -0.370 RESID 105 (D): H 7.788 7.788 8.093 -0.305 RESID 106 (L): N 119.721 119.721 117.748 1.973 RESID 106 (L): HA 3.982 3.982 4.130 -0.148 RESID 106 (L): CA 57.700 57.700 56.826 0.874 RESID 106 (L): CB 41.721 41.721 41.980 -0.259 RESID 106 (L): H 7.900 7.900 7.715 0.185 RESID 107 (A): N 125.543 125.543 119.970 5.573 RESID 107 (A): HA 3.016 3.016 4.530 -1.514 RESID 107 (A): CA 55.647 55.647 51.578 4.069 RESID 107 (A): CB 17.073 17.073 17.986 -0.913 RESID 107 (A): H 8.317 8.317 7.496 0.821 RESID 108 (R): N 120.270 120.270 118.950 1.320 RESID 108 (R): HA 3.954 3.954 4.359 -0.405 RESID 108 (R): CA 59.464 59.464 57.342 2.122 RESID 108 (R): CB 29.618 29.618 30.364 -0.746 RESID 108 (R): H 7.682 7.682 7.855 -0.173 RESID 109 (Q): N 119.528 119.528 120.431 -0.903 RESID 109 (Q): HA 3.979 3.979 4.238 -0.259 RESID 109 (Q): CA 58.464 58.464 58.183 0.281 RESID 109 (Q): CB 28.978 28.978 28.873 0.105 RESID 109 (Q): H 8.455 8.455 7.826 0.629 RESID 110 (S): N 113.069 113.069 113.918 -0.849 RESID 110 (S): HA 4.335 4.335 4.330 0.005 RESID 110 (S): CA 59.317 59.317 58.314 1.003 RESID 110 (S): CB 64.083 64.083 63.289 0.794 RESID 110 (S): H 7.394 7.394 8.450 -1.056 N HA C CA CB H RESID 3 (K): 2.145 -0.439 ----- 0.975 -1.375 -0.305 RESID 4 (N): 0.993 -0.302 ----- 0.405 0.277 -0.115 RESID 5 (E): -1.512 0.006 ----- -1.809 0.488 -0.668 RESID 6 (R): 2.345 -0.063 ----- -0.138 -0.073 0.340 RESID 7 (D): 5.008 0.566 ----- -0.528 1.575 0.353 RESID 8 (T): 8.504 0.004 ----- -0.339 -0.471 0.630 RESID 9 (S): 1.878 -0.139 ----- 0.378 -0.869 0.329 RESID 10 (F): 6.666 ----- ----- 0.011 0.916 1.330 RESID 11 (N): ----- -0.294 ----- -1.744 -1.169 ----- RESID 12 (K): 0.739 -1.033 ----- 1.543 -0.064 -0.197 RESID 13 (N): -1.115 -0.187 ----- 0.322 0.655 -0.046 RESID 14 (G): -0.662 ----- ----- 0.669 ----- -0.152 RESID 15 (C): -0.477 0.039 ----- 2.877 0.215 0.827 RESID 16 (L): -1.792 0.033 ----- -0.143 -0.907 -0.079 RESID 17 (V): 4.578 0.052 ----- 0.051 0.419 0.250 RESID 18 (F): 0.554 0.205 ----- -3.072 0.252 0.462 RESID 19 (V): -0.261 0.080 ----- 1.774 1.771 -0.214 RESID 20 (S): -1.106 -0.038 ----- 0.471 ----- 0.168 RESID 21 (R): 1.068 0.000 ----- 0.707 0.670 0.706 RESID 22 (L): -1.146 -0.233 ----- -0.269 0.736 -0.175 RESID 23 (W): 3.173 -0.826 ----- 2.426 -0.413 0.904 RESID 24 (D): 0.732 0.103 ----- -0.252 -0.593 0.518 RESID 25 (L): 4.956 0.403 ----- -0.475 1.001 0.087 RESID 26 (D): -0.143 0.244 ----- -1.839 -0.201 -0.295 RESID 27 (K): 3.266 ----- ----- -0.228 -0.170 -0.380 RESID 28 (L): ----- -0.051 ----- -1.770 -0.609 ----- RESID 29 (G): 3.442 ----- ----- 0.705 ----- -0.689 RESID 30 (M): -0.390 -1.076 ----- 2.627 -0.864 0.371 RESID 31 (F): -0.695 0.528 ----- -1.241 -1.582 1.621 RESID 32 (H): -3.739 -0.978 ----- 2.140 3.004 -1.437 RESID 33 (H): -3.856 ----- ----- ----- 9.246 0.646 RESID 34 (P): ----- -0.156 ----- 0.221 -0.277 ----- RESID 35 (V): 5.962 -0.489 ----- 0.748 0.349 0.512 RESID 36 (S): 2.788 0.138 ----- -0.583 -0.817 0.381 RESID 37 (A): -0.763 -0.080 ----- -0.161 -0.209 0.337 RESID 38 (E): -2.358 -0.105 ----- -0.420 0.487 -0.261 RESID 39 (E): -0.426 ----- ----- 0.608 -0.243 -0.299 RESID 40 (L): -2.738 ----- ----- 0.466 -3.790 -0.140 RESID 41 (P): ----- 0.077 ----- 0.005 0.371 ----- RESID 42 (D): -1.524 -0.074 ----- 1.661 1.376 -0.145 RESID 43 (Y): 4.275 -0.384 ----- 0.997 2.582 -0.044 RESID 44 (H): -3.023 0.560 ----- -1.225 -0.161 0.608 RESID 45 (T): -0.315 -0.092 ----- -0.759 -0.060 -0.245 RESID 46 (V): 0.368 -0.069 ----- -0.410 1.195 -0.619 RESID 47 (I): 5.794 -0.404 ----- -3.060 -5.443 -0.280 RESID 48 (K): 5.586 0.792 ----- -1.635 1.750 -0.062 RESID 49 (R): -1.664 0.123 ----- -0.158 0.305 0.419 RESID 50 (P): ----- -0.346 ----- 0.643 0.215 ----- RESID 51 (V): 0.296 -0.077 ----- 2.162 1.101 -0.028 RESID 52 (D): -3.574 -0.117 ----- 0.689 0.041 -0.991 RESID 53 (L): -4.230 2.538 ----- 1.324 1.034 1.086 RESID 54 (S): 4.988 ----- ----- 1.551 ----- 0.076 RESID 55 (S): ----- 0.112 ----- 0.659 -0.649 ----- RESID 56 (I): 3.085 0.534 ----- 1.532 2.227 0.988 RESID 57 (R): -0.005 -0.097 ----- 1.382 0.622 0.864 RESID 58 (D): -0.663 -0.092 ----- 0.371 0.802 0.501 RESID 59 (G): -1.543 ----- ----- 0.707 ----- 0.006 RESID 60 (I): 1.117 0.315 ----- 2.804 1.348 0.722 RESID 61 (E): -1.091 0.003 ----- 1.260 0.565 0.594 RESID 62 (K): 0.122 -0.003 ----- 1.135 0.578 0.705 RESID 63 (G): 1.382 ----- ----- 1.594 ----- 0.019 RESID 64 (T): -0.373 -0.009 ----- -0.262 0.796 0.730 RESID 65 (Y): -0.905 0.587 ----- -4.540 3.267 -0.850 RESID 66 (A): 3.440 -0.552 ----- 0.044 -0.627 0.498 RESID 67 (T): -5.939 0.185 ----- 0.161 2.247 -0.051 RESID 68 (D): 2.274 0.056 ----- 0.242 1.039 0.085 RESID 69 (V): 0.639 -0.253 ----- 0.140 0.665 -0.112 RESID 70 (D): 0.739 0.293 ----- 0.639 1.584 -0.352 RESID 71 (V): 0.409 -0.551 ----- -0.091 -0.074 -1.058 RESID 72 (Q): -1.905 -0.148 ----- 1.477 1.606 -0.234 RESID 73 (N): -0.584 0.236 ----- -0.898 -0.594 1.165 RESID 74 (D): 3.683 0.557 ----- 0.426 -1.073 -0.127 RESID 75 (V): 1.647 -0.383 ----- 0.584 -0.360 0.018 RESID 76 (A): 0.005 -0.501 ----- ----- 0.005 0.381 RESID 77 (R): 1.743 ----- ----- -0.278 0.455 -0.035 RESID 78 (M): 1.308 -0.721 ----- -0.026 1.178 0.122 RESID 79 (I): 1.621 -0.252 ----- 2.670 2.703 -0.552 RESID 80 (T): 1.248 0.265 ----- 0.006 0.446 0.256 RESID 81 (N): -0.453 -0.432 ----- -1.048 -0.730 0.650 RESID 82 (A): -3.298 -0.352 ----- 0.180 0.533 -0.961 RESID 83 (L): 2.678 -0.067 ----- -0.615 -0.641 -0.043 RESID 84 (E): -1.078 0.050 ----- -1.040 0.016 0.097 RESID 85 (Y): -2.984 -0.239 ----- 0.899 1.752 -0.380 RESID 86 (N): -1.683 -0.071 ----- 1.100 1.032 -0.172 RESID 87 (A): -1.096 -0.154 ----- -1.126 1.020 1.319 RESID 88 (K): 0.004 -2.172 ----- 1.654 -2.462 0.463 RESID 89 (G): 4.368 ----- ----- 0.320 ----- -1.373 RESID 90 (S): 0.941 -0.408 ----- 1.995 1.153 0.185 RESID 91 (T): -1.259 -0.249 ----- -0.554 -1.251 0.229 RESID 92 (W): 0.376 -0.090 ----- 0.630 -0.652 -0.684 RESID 93 (Y): -0.716 -0.370 ----- 0.736 1.987 -0.431 RESID 94 (Q): -1.405 0.371 ----- -0.275 0.077 0.643 RESID 95 (E): 0.496 0.288 ----- 0.463 -0.224 0.032 RESID 96 (A): 1.355 0.046 ----- 1.133 -0.518 0.359 RESID 97 (M): 0.739 0.244 ----- -1.247 -1.788 0.499 RESID 98 (S): 1.054 0.138 ----- 0.664 ----- -0.107 RESID 99 (F): 1.367 -0.193 ----- 1.109 -0.805 0.243 RESID 100 (R): 2.439 0.027 ----- 0.738 -0.021 0.516 RESID 101 (K): -1.663 0.098 ----- -0.464 1.152 0.207 RESID 102 (T): -4.135 0.205 ----- 0.902 1.892 -0.348 RESID 103 (Y): -2.097 0.026 ----- 0.277 -1.732 0.629 RESID 104 (L): 6.177 -0.584 ----- -0.529 -0.981 0.196 RESID 105 (D): 2.388 -0.072 ----- 0.257 -0.370 -0.305 RESID 106 (L): 1.973 -0.148 ----- 0.874 -0.259 0.185 RESID 107 (A): 5.573 -1.514 ----- 4.069 -0.913 0.821 RESID 108 (R): 1.320 -0.405 ----- 2.122 -0.746 -0.173 RESID 109 (Q): -0.903 -0.259 ----- 0.281 0.105 0.629 RESID 110 (S): -0.849 0.005 ----- 1.003 0.794 -1.056 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 102 Average Difference: -0.624 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 102 Average Difference: 0.080 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 107 Average Difference: -0.316 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 101 Average Difference: -0.265 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 102 Average Difference: -0.110 +/- 0.569 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.943 -0.464 RESID 2 (S): CA 58.201 58.201 57.478 0.723 RESID 2 (S): CB 63.944 63.944 64.593 -0.649 RESID 3 (K): N 122.735 122.735 119.795 2.940 RESID 3 (K): HA 4.302 4.302 4.431 -0.129 RESID 3 (K): CA 56.824 56.824 55.673 1.151 RESID 3 (K): CB 33.020 33.020 33.279 -0.259 RESID 3 (K): H 8.372 8.372 8.178 0.194 RESID 4 (N): N 120.046 120.046 119.980 0.066 RESID 4 (N): HA 4.649 4.649 4.690 -0.041 RESID 4 (N): CA 53.347 53.347 53.424 -0.077 RESID 4 (N): CB 38.932 38.932 39.413 -0.481 RESID 4 (N): H 8.602 8.602 8.449 0.153 RESID 5 (E): N 121.760 121.760 121.695 0.065 RESID 5 (E): HA 4.242 4.242 3.957 0.285 RESID 5 (E): CA 56.936 56.936 58.556 -1.620 RESID 5 (E): CB 30.339 30.339 30.173 0.166 RESID 5 (E): H 8.438 8.438 8.825 -0.387 RESID 6 (R): N 120.975 120.975 116.670 4.305 RESID 6 (R): HA 4.288 4.288 4.046 0.242 RESID 6 (R): CA 56.283 56.283 55.415 0.868 RESID 6 (R): CB 30.593 30.593 32.555 -1.962 RESID 6 (R): H 8.356 8.356 7.595 0.761 RESID 7 (D): N 121.521 121.521 119.390 2.131 RESID 7 (D): HA 4.654 4.654 4.589 0.065 RESID 7 (D): CA 54.654 54.654 54.623 0.031 RESID 7 (D): CB 41.219 41.219 40.758 0.461 RESID 7 (D): H 8.388 8.388 8.184 0.204 RESID 8 (T): N 113.888 113.888 112.829 1.059 RESID 8 (T): HA 4.436 4.436 3.877 0.559 RESID 8 (T): CA 61.387 61.387 63.432 -2.045 RESID 8 (T): CB 69.623 69.623 68.416 1.207 RESID 8 (T): H 8.148 8.148 8.176 -0.028 RESID 9 (S): N 117.862 117.862 113.425 4.437 RESID 9 (S): HA 4.482 4.482 4.705 -0.223 RESID 9 (S): CA 59.079 59.079 58.427 0.652 RESID 9 (S): CB 64.154 64.154 64.125 0.029 RESID 9 (S): H 8.400 8.400 7.843 0.557 RESID 10 (F): N 124.125 124.125 118.354 5.771 RESID 10 (F): CA 55.526 55.526 55.923 -0.397 RESID 10 (F): CB 41.210 41.210 40.425 0.785 RESID 10 (F): H 8.319 8.319 7.503 0.816 RESID 11 (N): HA 4.617 4.617 4.730 -0.113 RESID 11 (N): CA 50.779 50.779 51.674 -0.895 RESID 11 (N): CB 37.108 37.108 39.507 -2.399 RESID 12 (K): N 125.928 125.928 129.162 -3.234 RESID 12 (K): HA 2.998 2.998 3.925 -0.927 RESID 12 (K): CA 60.936 60.936 59.447 1.488 RESID 12 (K): CB 32.665 32.665 32.409 0.256 RESID 12 (K): H 7.891 7.891 8.136 -0.245 RESID 13 (N): N 115.119 115.119 117.543 -2.424 RESID 13 (N): HA 4.298 4.298 4.462 -0.164 RESID 13 (N): CA 56.575 56.575 56.004 0.571 RESID 13 (N): CB 37.894 37.894 38.224 -0.330 RESID 13 (N): H 8.658 8.658 7.916 0.742 RESID 14 (G): N 108.366 108.366 108.373 -0.007 RESID 14 (G): CA 47.721 47.721 47.465 0.256 RESID 14 (G): H 7.767 7.767 8.505 -0.738 RESID 15 (C): N 120.383 120.383 121.264 -0.881 RESID 15 (C): HA 4.231 4.231 4.236 -0.005 RESID 15 (C): CA 65.697 65.697 60.596 5.101 RESID 15 (C): CB 26.602 26.602 26.744 -0.142 RESID 15 (C): H 8.323 8.323 7.502 0.821 RESID 16 (L): N 120.420 120.420 122.232 -1.812 RESID 16 (L): HA 4.074 4.074 3.964 0.110 RESID 16 (L): CA 58.346 58.346 58.418 -0.072 RESID 16 (L): CB 41.010 41.010 42.043 -1.033 RESID 16 (L): H 8.126 8.126 8.114 0.012 RESID 17 (V): N 123.733 123.733 118.830 4.903 RESID 17 (V): HA 3.647 3.647 3.520 0.127 RESID 17 (V): CA 66.885 66.885 66.683 0.202 RESID 17 (V): CB 31.753 31.753 31.529 0.224 RESID 17 (V): H 8.360 8.360 8.002 0.358 RESID 18 (F): N 121.885 121.885 121.070 0.815 RESID 18 (F): HA 4.474 4.474 4.084 0.390 RESID 18 (F): CA 59.090 59.090 60.972 -1.882 RESID 18 (F): CB 39.585 39.585 38.872 0.713 RESID 18 (F): H 8.552 8.552 8.000 0.552 RESID 19 (V): N 116.866 116.866 118.370 -1.504 RESID 19 (V): HA 3.264 3.264 2.784 0.480 RESID 19 (V): CA 67.236 67.236 66.275 0.961 RESID 19 (V): CB 31.439 31.439 30.917 0.522 RESID 19 (V): H 8.150 8.150 8.128 0.022 RESID 20 (S): N 116.718 116.718 115.590 1.128 RESID 20 (S): HA 4.155 4.155 4.100 0.055 RESID 20 (S): CA 62.654 62.654 61.738 0.916 RESID 20 (S): H 8.154 8.154 8.041 0.113 RESID 21 (R): N 122.066 122.066 120.093 1.973 RESID 21 (R): HA 4.197 4.197 3.725 0.472 RESID 21 (R): CA 58.669 58.669 58.430 0.239 RESID 21 (R): CB 29.901 29.901 28.932 0.969 RESID 21 (R): H 8.517 8.517 7.934 0.583 RESID 22 (L): N 120.129 120.129 121.754 -1.625 RESID 22 (L): HA 3.757 3.757 3.944 -0.187 RESID 22 (L): CA 57.837 57.837 57.730 0.107 RESID 22 (L): CB 42.262 42.262 41.386 0.876 RESID 22 (L): H 7.962 7.962 7.588 0.374 RESID 23 (W): N 119.889 119.889 116.830 3.059 RESID 23 (W): HA 3.622 3.622 4.405 -0.783 RESID 23 (W): CA 61.889 61.889 59.623 2.265 RESID 23 (W): CB 28.090 28.090 28.404 -0.314 RESID 23 (W): H 8.846 8.846 7.927 0.919 RESID 24 (D): N 118.120 118.120 117.396 0.724 RESID 24 (D): HA 4.551 4.551 4.419 0.132 RESID 24 (D): CA 56.694 56.694 57.157 -0.463 RESID 24 (D): CB 40.935 40.935 41.348 -0.413 RESID 24 (D): H 7.946 7.946 7.311 0.635 RESID 25 (L): N 120.219 120.219 119.361 0.858 RESID 25 (L): HA 4.169 4.169 3.939 0.230 RESID 25 (L): CA 56.130 56.130 56.617 -0.487 RESID 25 (L): CB 42.779 42.779 42.194 0.584 RESID 25 (L): H 7.779 7.779 8.000 -0.221 RESID 26 (D): N 118.912 118.912 118.955 -0.043 RESID 26 (D): HA 4.832 4.832 4.611 0.221 RESID 26 (D): CA 51.875 51.875 53.779 -1.904 RESID 26 (D): CB 39.658 39.658 39.946 -0.288 RESID 26 (D): H 7.576 7.576 7.897 -0.321 RESID 27 (K): N 126.220 126.220 123.123 3.097 RESID 27 (K): CA 58.093 58.093 58.398 -0.305 RESID 27 (K): CB 32.293 32.293 32.332 -0.039 RESID 27 (K): H 7.874 7.874 8.300 -0.426 RESID 28 (L): HA 4.109 4.109 4.173 -0.064 RESID 28 (L): CA 55.009 55.009 56.474 -1.465 RESID 28 (L): CB 41.765 41.765 42.435 -0.670 RESID 29 (G): N 110.548 110.548 105.409 5.139 RESID 29 (G): CA 45.767 45.767 45.471 0.296 RESID 29 (G): H 7.291 7.291 8.002 -0.711 RESID 30 (M): N 121.581 121.581 117.381 4.200 RESID 30 (M): HA 3.665 3.665 4.462 -0.797 RESID 30 (M): CA 57.567 57.567 55.450 2.117 RESID 30 (M): CB 31.869 31.869 33.720 -1.851 RESID 30 (M): H 8.457 8.457 7.687 0.770 RESID 31 (F): N 123.012 123.012 122.968 0.044 RESID 31 (F): HA 4.970 4.970 4.553 0.417 RESID 31 (F): CA 56.453 56.453 57.333 -0.880 RESID 31 (F): CB 39.376 39.376 40.618 -1.242 RESID 31 (F): H 10.538 10.538 8.762 1.776 RESID 32 (H): N 117.612 117.612 121.796 -4.184 RESID 32 (H): HA 3.708 3.708 4.550 -0.842 RESID 32 (H): CA 57.674 57.674 55.257 2.417 RESID 32 (H): CB 31.586 31.586 29.462 2.124 RESID 32 (H): H 6.500 6.500 7.914 -1.414 RESID 33 (H): N 114.240 114.240 119.672 -5.432 RESID 33 (H): CB 42.106 42.106 31.831 10.274 RESID 33 (H): H 8.256 8.256 7.639 0.617 RESID 34 (P): HA 4.334 4.334 4.704 -0.370 RESID 34 (P): CA 62.692 62.692 62.627 0.065 RESID 34 (P): CB 31.967 31.967 32.506 -0.539 RESID 35 (V): N 124.101 124.101 117.440 6.661 RESID 35 (V): HA 3.621 3.621 4.303 -0.682 RESID 35 (V): CA 62.897 62.897 61.867 1.030 RESID 35 (V): CB 32.334 32.334 32.078 0.256 RESID 35 (V): H 8.429 8.429 8.139 0.290 RESID 36 (S): N 122.295 122.295 120.431 1.864 RESID 36 (S): HA 4.477 4.477 4.454 0.023 RESID 36 (S): CA 56.878 56.878 57.870 -0.992 RESID 36 (S): CB 63.981 63.981 63.959 0.021 RESID 36 (S): H 8.665 8.665 8.480 0.185 RESID 37 (A): N 130.225 130.225 130.923 -0.698 RESID 37 (A): HA 4.103 4.103 4.095 0.008 RESID 37 (A): CA 53.958 53.958 54.394 -0.436 RESID 37 (A): CB 18.481 18.481 18.547 -0.066 RESID 37 (A): H 8.926 8.926 8.834 0.092 RESID 38 (E): N 115.484 115.484 117.906 -2.422 RESID 38 (E): HA 3.979 3.979 4.058 -0.079 RESID 38 (E): CA 58.258 58.258 58.789 -0.531 RESID 38 (E): CB 29.716 29.716 28.772 0.944 RESID 38 (E): H 7.994 7.994 8.615 -0.621 RESID 39 (E): N 118.196 118.196 117.808 0.388 RESID 39 (E): CA 57.582 57.582 57.270 0.312 RESID 39 (E): CB 30.764 30.764 31.106 -0.342 RESID 39 (E): H 7.381 7.381 7.666 -0.285 RESID 40 (L): N 118.767 118.767 121.290 -2.523 RESID 40 (L): CA 52.073 52.073 51.839 0.234 RESID 40 (L): CB 39.898 39.898 41.069 -1.171 RESID 40 (L): H 7.585 7.585 7.906 -0.321 RESID 41 (P): HA 4.597 4.597 4.574 0.023 RESID 41 (P): CA 65.028 65.028 64.607 0.421 RESID 41 (P): CB 32.122 32.122 31.844 0.278 RESID 42 (D): N 114.709 114.709 116.809 -2.100 RESID 42 (D): HA 4.624 4.624 4.628 -0.004 RESID 42 (D): CA 53.883 53.883 52.196 1.687 RESID 42 (D): CB 40.776 40.776 39.812 0.964 RESID 42 (D): H 8.361 8.361 8.528 -0.167 RESID 43 (Y): N 124.466 124.466 119.737 4.729 RESID 43 (Y): HA 3.720 3.720 3.985 -0.265 RESID 43 (Y): CA 62.349 62.349 61.334 1.015 RESID 43 (Y): CB 39.263 39.263 36.553 2.710 RESID 43 (Y): H 7.871 7.871 7.821 0.050 RESID 44 (H): N 114.631 114.631 116.920 -2.289 RESID 44 (H): HA 4.427 4.427 3.973 0.454 RESID 44 (H): CA 58.183 58.183 58.384 -0.201 RESID 44 (H): CB 29.253 29.253 29.430 -0.177 RESID 44 (H): H 8.703 8.703 7.885 0.818 RESID 45 (T): N 113.031 113.031 111.821 1.210 RESID 45 (T): HA 4.107 4.107 4.223 -0.116 RESID 45 (T): CA 63.732 63.732 63.502 0.230 RESID 45 (T): CB 69.078 69.078 69.576 -0.498 RESID 45 (T): H 7.446 7.446 7.814 -0.368 RESID 46 (V): N 120.501 120.501 120.158 0.343 RESID 46 (V): HA 3.906 3.906 4.029 -0.123 RESID 46 (V): CA 64.057 64.057 64.193 -0.136 RESID 46 (V): CB 33.782 33.782 32.779 1.003 RESID 46 (V): H 7.244 7.244 7.662 -0.418 RESID 47 (I): N 121.637 121.637 110.407 11.230 RESID 47 (I): HA 3.982 3.982 4.912 -0.930 RESID 47 (I): CA 57.437 57.437 60.123 -2.686 RESID 47 (I): CB 35.105 35.105 40.398 -5.293 RESID 47 (I): H 8.033 8.033 8.101 -0.068 RESID 48 (K): N 124.243 124.243 118.477 5.766 RESID 48 (K): HA 4.156 4.156 3.597 0.559 RESID 48 (K): CA 57.000 57.000 57.723 -0.723 RESID 48 (K): CB 32.759 32.759 31.220 1.539 RESID 48 (K): H 7.967 7.967 7.914 0.053 RESID 49 (R): N 118.590 118.590 118.621 -0.031 RESID 49 (R): HA 4.754 4.754 4.742 0.012 RESID 49 (R): CA 53.323 53.323 52.964 0.359 RESID 49 (R): CB 30.631 30.631 30.778 -0.147 RESID 49 (R): H 8.246 8.246 7.947 0.299 RESID 50 (P): HA 4.126 4.126 4.541 -0.415 RESID 50 (P): CA 63.013 63.013 62.720 0.293 RESID 50 (P): CB 32.758 32.758 32.243 0.515 RESID 51 (V): N 120.644 120.644 117.682 2.962 RESID 51 (V): HA 4.327 4.327 4.551 -0.224 RESID 51 (V): CA 62.587 62.587 60.119 2.468 RESID 51 (V): CB 34.832 34.832 34.699 0.133 RESID 51 (V): H 8.260 8.260 8.046 0.214 RESID 52 (D): N 121.640 121.640 123.256 -1.616 RESID 52 (D): HA 4.831 4.831 4.993 -0.162 RESID 52 (D): CA 53.352 53.352 53.518 -0.166 RESID 52 (D): CB 44.185 44.185 44.812 -0.627 RESID 52 (D): H 7.311 7.311 8.176 -0.865 RESID 53 (L): N 117.277 117.277 122.875 -5.598 RESID 53 (L): HA 6.614 6.614 4.179 2.435 RESID 53 (L): CA 58.591 58.591 57.797 0.794 RESID 53 (L): CB 43.312 43.312 42.488 0.824 RESID 53 (L): H 9.198 9.198 8.905 0.293 RESID 54 (S): N 118.173 118.173 114.016 4.157 RESID 54 (S): CA 63.185 63.185 61.783 1.402 RESID 54 (S): H 8.602 8.602 8.291 0.311 RESID 55 (S): HA 4.308 4.308 4.259 0.049 RESID 55 (S): CA 61.996 61.996 61.300 0.695 RESID 55 (S): CB 62.179 62.179 62.704 -0.525 RESID 56 (I): N 125.099 125.099 122.475 2.624 RESID 56 (I): HA 4.300 4.300 3.810 0.490 RESID 56 (I): CA 65.420 65.420 65.456 -0.035 RESID 56 (I): CB 38.715 38.715 37.951 0.764 RESID 56 (I): H 8.219 8.219 7.428 0.790 RESID 57 (R): N 120.283 120.283 120.192 0.091 RESID 57 (R): HA 3.810 3.810 4.001 -0.191 RESID 57 (R): CA 60.960 60.960 58.700 2.260 RESID 57 (R): CB 30.303 30.303 29.366 0.937 RESID 57 (R): H 8.444 8.444 7.758 0.686 RESID 58 (D): N 117.502 117.502 118.387 -0.885 RESID 58 (D): HA 4.365 4.365 4.505 -0.140 RESID 58 (D): CA 57.577 57.577 57.257 0.320 RESID 58 (D): CB 41.510 41.510 40.906 0.604 RESID 58 (D): H 8.278 8.278 8.501 -0.223 RESID 59 (G): N 106.787 106.787 108.824 -2.037 RESID 59 (G): CA 47.719 47.719 47.092 0.627 RESID 59 (G): H 8.211 8.211 8.361 -0.150 RESID 60 (I): N 122.919 122.919 122.061 0.858 RESID 60 (I): HA 4.107 4.107 3.876 0.231 RESID 60 (I): CA 66.269 66.269 63.806 2.463 RESID 60 (I): CB 38.276 38.276 37.137 1.139 RESID 60 (I): H 8.754 8.754 8.128 0.626 RESID 61 (E): N 118.586 118.586 118.891 -0.305 RESID 61 (E): HA 4.053 4.053 3.977 0.076 RESID 61 (E): CA 59.736 59.736 58.731 1.005 RESID 61 (E): CB 29.789 29.789 29.634 0.155 RESID 61 (E): H 8.312 8.312 7.708 0.604 RESID 62 (K): N 116.410 116.410 115.919 0.491 RESID 62 (K): HA 4.265 4.265 4.319 -0.054 RESID 62 (K): CA 56.972 56.972 55.584 1.387 RESID 62 (K): CB 33.448 33.448 32.963 0.485 RESID 62 (K): H 8.386 8.386 7.721 0.665 RESID 63 (G): N 108.369 108.369 108.793 -0.424 RESID 63 (G): CA 46.529 46.529 45.837 0.692 RESID 63 (G): H 7.794 7.794 7.881 -0.087 RESID 64 (T): N 112.951 112.951 114.258 -1.307 RESID 64 (T): HA 3.852 3.852 3.935 -0.083 RESID 64 (T): CA 63.448 63.448 65.531 -2.083 RESID 64 (T): CB 68.247 68.247 68.854 -0.607 RESID 64 (T): H 8.541 8.541 8.113 0.428 RESID 65 (Y): N 118.411 118.411 118.192 0.219 RESID 65 (Y): HA 4.500 4.500 4.442 0.058 RESID 65 (Y): CA 57.596 57.596 58.938 -1.342 RESID 65 (Y): CB 40.730 40.730 38.883 1.847 RESID 65 (Y): H 7.191 7.191 8.020 -0.829 RESID 66 (A): N 123.133 123.133 116.918 6.215 RESID 66 (A): HA 3.917 3.917 4.548 -0.631 RESID 66 (A): CA 52.734 52.734 52.366 0.368 RESID 66 (A): CB 20.379 20.379 21.233 -0.854 RESID 66 (A): H 9.032 9.032 8.435 0.597 RESID 67 (T): N 103.589 103.589 109.259 -5.670 RESID 67 (T): HA 4.839 4.839 4.856 -0.017 RESID 67 (T): CA 60.855 60.855 61.179 -0.324 RESID 67 (T): CB 73.682 73.682 70.029 3.653 RESID 67 (T): H 7.363 7.363 7.518 -0.155 RESID 68 (D): N 122.642 122.642 120.355 2.287 RESID 68 (D): HA 4.411 4.411 4.239 0.172 RESID 68 (D): CA 57.405 57.405 57.316 0.089 RESID 68 (D): CB 41.087 41.087 39.807 1.280 RESID 68 (D): H 8.856 8.856 8.569 0.287 RESID 69 (V): N 120.437 120.437 120.100 0.337 RESID 69 (V): HA 3.475 3.475 3.786 -0.311 RESID 69 (V): CA 66.100 66.100 66.734 -0.634 RESID 69 (V): CB 31.814 31.814 31.515 0.299 RESID 69 (V): H 7.926 7.926 7.975 -0.049 RESID 70 (D): N 120.353 120.353 119.512 0.841 RESID 70 (D): HA 4.503 4.503 4.473 0.030 RESID 70 (D): CA 58.077 58.077 57.478 0.599 RESID 70 (D): CB 41.656 41.656 40.772 0.884 RESID 70 (D): H 7.752 7.752 8.436 -0.684 RESID 71 (V): N 120.008 120.008 120.360 -0.352 RESID 71 (V): HA 3.011 3.011 3.823 -0.812 RESID 71 (V): CA 66.773 66.773 66.058 0.715 RESID 71 (V): CB 31.227 31.227 31.298 -0.071 RESID 71 (V): H 6.981 6.981 8.023 -1.042 RESID 72 (Q): N 118.564 118.564 119.805 -1.241 RESID 72 (Q): HA 3.824 3.824 3.892 -0.068 RESID 72 (Q): CA 60.831 60.831 59.695 1.136 RESID 72 (Q): CB 29.890 29.890 28.562 1.328 RESID 72 (Q): H 7.853 7.853 8.285 -0.432 RESID 73 (N): N 117.665 117.665 118.174 -0.509 RESID 73 (N): HA 4.595 4.595 4.444 0.151 RESID 73 (N): CA 55.341 55.341 56.520 -1.179 RESID 73 (N): CB 37.472 37.472 38.499 -1.027 RESID 73 (N): H 9.084 9.084 8.157 0.927 RESID 74 (D): N 124.148 124.148 120.623 3.525 RESID 74 (D): HA 4.845 4.845 4.369 0.476 RESID 74 (D): CA 57.394 57.394 57.938 -0.544 RESID 74 (D): CB 39.400 39.400 41.008 -1.608 RESID 74 (D): H 7.745 7.745 8.122 -0.377 RESID 75 (V): N 121.980 121.980 116.972 5.008 RESID 75 (V): HA 3.258 3.258 3.300 -0.042 RESID 75 (V): CA 67.125 67.125 66.127 0.998 RESID 75 (V): CB 31.047 31.047 30.419 0.628 RESID 75 (V): H 7.963 7.963 7.985 -0.022 RESID 76 (A): N 121.703 121.703 123.856 -2.153 RESID 76 (A): HA 3.449 3.449 3.977 -0.528 RESID 76 (A): CB 18.165 18.165 18.372 -0.207 RESID 76 (A): H 8.502 8.502 8.121 0.381 RESID 77 (R): N 119.928 119.928 117.639 2.289 RESID 77 (R): CA 58.957 58.957 59.216 -0.259 RESID 77 (R): CB 30.553 30.553 30.217 0.336 RESID 77 (R): H 7.919 7.919 8.064 -0.145 RESID 78 (M): N 120.866 120.866 120.228 0.638 RESID 78 (M): HA 3.692 3.692 4.215 -0.523 RESID 78 (M): CA 59.481 59.481 59.635 -0.154 RESID 78 (M): CB 33.917 33.917 32.610 1.307 RESID 78 (M): H 8.166 8.166 8.000 0.166 RESID 79 (I): N 120.889 120.889 119.498 1.391 RESID 79 (I): HA 3.455 3.455 3.825 -0.370 RESID 79 (I): CA 66.144 66.144 65.195 0.949 RESID 79 (I): CB 38.638 38.638 37.721 0.917 RESID 79 (I): H 7.837 7.837 8.400 -0.563 RESID 80 (T): N 117.486 117.486 116.420 1.066 RESID 80 (T): HA 4.222 4.222 3.855 0.367 RESID 80 (T): CA 67.350 67.350 67.989 -0.639 RESID 80 (T): CB 68.820 68.820 68.530 0.290 RESID 80 (T): H 8.586 8.586 8.266 0.320 RESID 81 (N): N 119.977 119.977 119.601 0.376 RESID 81 (N): HA 4.285 4.285 4.560 -0.275 RESID 81 (N): CA 55.398 55.398 55.980 -0.582 RESID 81 (N): CB 37.743 37.743 38.282 -0.539 RESID 81 (N): H 8.997 8.997 8.209 0.788 RESID 82 (A): N 120.346 120.346 123.201 -2.855 RESID 82 (A): HA 3.892 3.892 4.256 -0.364 RESID 82 (A): CA 55.178 55.178 55.288 -0.110 RESID 82 (A): CB 18.984 18.984 18.846 0.138 RESID 82 (A): H 7.204 7.204 7.892 -0.688 RESID 83 (L): N 119.805 119.805 116.531 3.274 RESID 83 (L): HA 4.173 4.173 4.091 0.082 RESID 83 (L): CA 56.799 56.799 58.219 -1.420 RESID 83 (L): CB 41.423 41.423 41.337 0.086 RESID 83 (L): H 7.918 7.918 8.220 -0.302 RESID 84 (E): N 117.889 117.889 119.246 -1.357 RESID 84 (E): HA 4.210 4.210 4.055 0.155 RESID 84 (E): CA 57.965 57.965 59.231 -1.266 RESID 84 (E): CB 30.087 30.087 29.717 0.370 RESID 84 (E): H 8.031 8.031 8.066 -0.035 RESID 85 (Y): N 116.330 116.330 118.436 -2.106 RESID 85 (Y): HA 4.181 4.181 4.469 -0.288 RESID 85 (Y): CA 61.138 61.138 59.565 1.573 RESID 85 (Y): CB 40.665 40.665 39.879 0.786 RESID 85 (Y): H 8.179 8.179 7.894 0.285 RESID 86 (N): N 113.714 113.714 117.205 -3.491 RESID 86 (N): HA 4.457 4.457 4.269 0.188 RESID 86 (N): CA 53.712 53.712 53.608 0.103 RESID 86 (N): CB 41.230 41.230 38.058 3.172 RESID 86 (N): H 7.411 7.411 8.003 -0.592 RESID 87 (A): N 122.163 122.163 123.056 -0.893 RESID 87 (A): HA 4.080 4.080 4.279 -0.199 RESID 87 (A): CA 51.768 51.768 52.963 -1.195 RESID 87 (A): CB 19.004 19.004 17.757 1.247 RESID 87 (A): H 8.665 8.665 7.495 1.170 RESID 88 (K): N 124.465 124.465 122.742 1.723 RESID 88 (K): HA 2.170 2.170 4.369 -2.199 RESID 88 (K): CA 58.137 58.137 56.289 1.848 RESID 88 (K): CB 31.508 31.508 32.395 -0.887 RESID 88 (K): H 8.604 8.604 8.011 0.593 RESID 89 (G): N 111.214 111.214 108.957 2.257 RESID 89 (G): CA 45.256 45.256 45.508 -0.252 RESID 89 (G): H 6.965 6.965 8.054 -1.089 RESID 90 (S): N 116.153 116.153 115.089 1.064 RESID 90 (S): HA 4.524 4.524 4.486 0.038 RESID 90 (S): CA 58.340 58.340 59.137 -0.797 RESID 90 (S): CB 66.082 66.082 62.679 3.403 RESID 90 (S): H 8.005 8.005 8.040 -0.035 RESID 91 (T): N 117.085 117.085 118.500 -1.415 RESID 91 (T): HA 3.892 3.892 4.228 -0.336 RESID 91 (T): CA 65.645 65.645 65.741 -0.096 RESID 91 (T): CB 67.919 67.919 68.843 -0.924 RESID 91 (T): H 8.945 8.945 8.381 0.564 RESID 92 (W): N 121.387 121.387 122.214 -0.827 RESID 92 (W): HA 4.266 4.266 4.384 -0.118 RESID 92 (W): CA 60.153 60.153 59.868 0.285 RESID 92 (W): CB 28.800 28.800 29.454 -0.654 RESID 92 (W): H 7.834 7.834 8.523 -0.689 RESID 93 (Y): N 120.162 120.162 119.749 0.413 RESID 93 (Y): HA 3.729 3.729 4.115 -0.386 RESID 93 (Y): CA 62.268 62.268 61.230 1.038 RESID 93 (Y): CB 40.168 40.168 38.155 2.013 RESID 93 (Y): H 7.640 7.640 7.691 -0.051 RESID 94 (Q): N 116.090 116.090 117.939 -1.849 RESID 94 (Q): HA 4.031 4.031 3.708 0.323 RESID 94 (Q): CA 59.147 59.147 59.238 -0.091 RESID 94 (Q): CB 28.710 28.710 28.651 0.059 RESID 94 (Q): H 8.427 8.427 7.694 0.733 RESID 95 (E): N 120.712 120.712 120.360 0.352 RESID 95 (E): HA 4.253 4.253 3.921 0.332 RESID 95 (E): CA 59.384 59.384 59.413 -0.029 RESID 95 (E): CB 28.593 28.593 29.433 -0.840 RESID 95 (E): H 8.154 8.154 8.129 0.025 RESID 96 (A): N 122.972 122.972 122.074 0.898 RESID 96 (A): HA 4.071 4.071 4.028 0.043 RESID 96 (A): CA 56.126 56.126 54.906 1.220 RESID 96 (A): CB 17.660 17.660 18.131 -0.471 RESID 96 (A): H 8.293 8.293 8.084 0.209 RESID 97 (M): N 118.331 118.331 117.814 0.517 RESID 97 (M): HA 4.285 4.285 4.033 0.252 RESID 97 (M): CA 57.400 57.400 58.521 -1.121 RESID 97 (M): CB 30.752 30.752 32.216 -1.464 RESID 97 (M): H 8.601 8.601 8.100 0.501 RESID 98 (S): N 116.634 116.634 115.503 1.131 RESID 98 (S): HA 4.311 4.311 4.065 0.246 RESID 98 (S): CA 62.132 62.132 61.791 0.341 RESID 98 (S): H 7.942 7.942 8.237 -0.295 RESID 99 (F): N 123.747 123.747 119.793 3.954 RESID 99 (F): HA 4.128 4.128 4.237 -0.109 RESID 99 (F): CA 61.828 61.828 60.423 1.405 RESID 99 (F): CB 38.295 38.295 38.737 -0.442 RESID 99 (F): H 8.679 8.679 7.939 0.740 RESID 100 (R): N 121.985 121.985 120.022 1.963 RESID 100 (R): HA 4.119 4.119 3.788 0.331 RESID 100 (R): CA 59.997 59.997 59.203 0.794 RESID 100 (R): CB 29.728 29.728 29.795 -0.067 RESID 100 (R): H 8.862 8.862 7.976 0.886 RESID 101 (K): N 115.069 115.069 116.875 -1.806 RESID 101 (K): HA 4.250 4.250 4.179 0.071 RESID 101 (K): CA 58.261 58.261 58.654 -0.393 RESID 101 (K): CB 33.434 33.434 32.176 1.258 RESID 101 (K): H 7.666 7.666 7.402 0.264 RESID 102 (T): N 108.543 108.543 113.230 -4.687 RESID 102 (T): HA 4.633 4.633 4.613 0.020 RESID 102 (T): CA 62.886 62.886 62.424 0.462 RESID 102 (T): CB 71.786 71.786 69.750 2.036 RESID 102 (T): H 7.559 7.559 7.986 -0.427 RESID 103 (Y): N 122.299 122.299 122.743 -0.444 RESID 103 (Y): HA 4.169 4.169 4.250 -0.081 RESID 103 (Y): CA 62.414 62.414 60.466 1.948 RESID 103 (Y): CB 36.681 36.681 38.114 -1.433 RESID 103 (Y): H 8.795 8.795 8.387 0.408 RESID 104 (L): N 121.843 121.843 116.399 5.444 RESID 104 (L): HA 3.644 3.644 4.224 -0.580 RESID 104 (L): CA 57.552 57.552 58.223 -0.671 RESID 104 (L): CB 40.322 40.322 41.319 -0.997 RESID 104 (L): H 7.528 7.528 7.392 0.136 RESID 105 (D): N 121.854 121.854 120.033 1.821 RESID 105 (D): HA 4.330 4.330 4.440 -0.110 RESID 105 (D): CA 57.395 57.395 57.210 0.185 RESID 105 (D): CB 40.579 40.579 40.477 0.102 RESID 105 (D): H 7.788 7.788 8.047 -0.259 RESID 106 (L): N 119.721 119.721 118.727 0.994 RESID 106 (L): HA 3.982 3.982 4.198 -0.216 RESID 106 (L): CA 57.700 57.700 57.254 0.446 RESID 106 (L): CB 41.721 41.721 42.143 -0.422 RESID 106 (L): H 7.900 7.900 7.705 0.195 RESID 107 (A): N 125.543 125.543 116.302 9.241 RESID 107 (A): HA 3.016 3.016 4.484 -1.468 RESID 107 (A): CA 55.647 55.647 51.863 3.784 RESID 107 (A): CB 17.073 17.073 18.669 -1.595 RESID 107 (A): H 8.317 8.317 7.195 1.122 RESID 108 (R): N 120.270 120.270 118.978 1.292 RESID 108 (R): HA 3.954 3.954 4.519 -0.565 RESID 108 (R): CA 59.464 59.464 56.925 2.538 RESID 108 (R): CB 29.618 29.618 31.147 -1.529 RESID 108 (R): H 7.682 7.682 7.973 -0.291 RESID 109 (Q): N 119.528 119.528 118.993 0.535 RESID 109 (Q): HA 3.979 3.979 4.206 -0.227 RESID 109 (Q): CA 58.464 58.464 58.575 -0.111 RESID 109 (Q): CB 28.978 28.978 29.087 -0.109 RESID 109 (Q): H 8.455 8.455 7.812 0.643 RESID 110 (S): N 113.069 113.069 113.144 -0.075 RESID 110 (S): HA 4.335 4.335 4.501 -0.166 RESID 110 (S): CA 59.317 59.317 58.463 0.854 RESID 110 (S): CB 64.083 64.083 64.166 -0.083 RESID 110 (S): H 7.394 7.394 8.337 -0.943 N HA C CA CB H RESID 3 (K): 2.940 -0.129 ----- 1.151 -0.259 0.194 RESID 4 (N): 0.066 -0.041 ----- -0.077 -0.481 0.153 RESID 5 (E): 0.065 0.285 ----- -1.620 0.166 -0.387 RESID 6 (R): 4.305 0.242 ----- 0.868 -1.962 0.761 RESID 7 (D): 2.131 0.065 ----- 0.031 0.461 0.204 RESID 8 (T): 1.059 0.559 ----- -2.045 1.207 -0.028 RESID 9 (S): 4.437 -0.223 ----- 0.652 0.029 0.557 RESID 10 (F): 5.771 ----- ----- -0.397 0.785 0.816 RESID 11 (N): ----- -0.113 ----- -0.895 -2.399 ----- RESID 12 (K): -3.234 -0.927 ----- 1.488 0.256 -0.245 RESID 13 (N): -2.424 -0.164 ----- 0.571 -0.330 0.742 RESID 14 (G): -0.007 ----- ----- 0.256 ----- -0.738 RESID 15 (C): -0.881 -0.005 ----- 5.101 -0.142 0.821 RESID 16 (L): -1.812 0.110 ----- -0.072 -1.033 0.012 RESID 17 (V): 4.903 0.127 ----- 0.202 0.224 0.358 RESID 18 (F): 0.815 0.390 ----- -1.882 0.713 0.552 RESID 19 (V): -1.504 0.480 ----- 0.961 0.522 0.022 RESID 20 (S): 1.128 0.055 ----- 0.916 ----- 0.113 RESID 21 (R): 1.973 0.472 ----- 0.239 0.969 0.583 RESID 22 (L): -1.625 -0.187 ----- 0.107 0.876 0.374 RESID 23 (W): 3.059 -0.783 ----- 2.265 -0.314 0.919 RESID 24 (D): 0.724 0.132 ----- -0.463 -0.413 0.635 RESID 25 (L): 0.858 0.230 ----- -0.487 0.584 -0.221 RESID 26 (D): -0.043 0.221 ----- -1.904 -0.288 -0.321 RESID 27 (K): 3.097 ----- ----- -0.305 -0.039 -0.426 RESID 28 (L): ----- -0.064 ----- -1.465 -0.670 ----- RESID 29 (G): 5.139 ----- ----- 0.296 ----- -0.711 RESID 30 (M): 4.200 -0.797 ----- 2.117 -1.851 0.770 RESID 31 (F): 0.044 0.417 ----- -0.880 -1.242 1.776 RESID 32 (H): -4.184 -0.842 ----- 2.417 2.124 -1.414 RESID 33 (H): -5.432 ----- ----- ----- 10.274 0.617 RESID 34 (P): ----- -0.370 ----- 0.065 -0.539 ----- RESID 35 (V): 6.661 -0.682 ----- 1.030 0.256 0.290 RESID 36 (S): 1.864 0.023 ----- -0.992 0.021 0.185 RESID 37 (A): -0.698 0.008 ----- -0.436 -0.066 0.092 RESID 38 (E): -2.422 -0.079 ----- -0.531 0.944 -0.621 RESID 39 (E): 0.388 ----- ----- 0.312 -0.342 -0.285 RESID 40 (L): -2.523 ----- ----- 0.234 -1.171 -0.321 RESID 41 (P): ----- 0.023 ----- 0.421 0.278 ----- RESID 42 (D): -2.100 -0.004 ----- 1.687 0.964 -0.167 RESID 43 (Y): 4.729 -0.265 ----- 1.015 2.710 0.050 RESID 44 (H): -2.289 0.454 ----- -0.201 -0.177 0.818 RESID 45 (T): 1.210 -0.116 ----- 0.230 -0.498 -0.368 RESID 46 (V): 0.343 -0.123 ----- -0.136 1.003 -0.418 RESID 47 (I): 11.230 -0.930 ----- -2.686 -5.293 -0.068 RESID 48 (K): 5.766 0.559 ----- -0.723 1.539 0.053 RESID 49 (R): -0.031 0.012 ----- 0.359 -0.147 0.299 RESID 50 (P): ----- -0.415 ----- 0.293 0.515 ----- RESID 51 (V): 2.962 -0.224 ----- 2.468 0.133 0.214 RESID 52 (D): -1.616 -0.162 ----- -0.166 -0.627 -0.865 RESID 53 (L): -5.598 2.435 ----- 0.794 0.824 0.293 RESID 54 (S): 4.157 ----- ----- 1.402 ----- 0.311 RESID 55 (S): ----- 0.049 ----- 0.695 -0.525 ----- RESID 56 (I): 2.624 0.490 ----- -0.035 0.764 0.790 RESID 57 (R): 0.091 -0.191 ----- 2.260 0.937 0.686 RESID 58 (D): -0.885 -0.140 ----- 0.320 0.604 -0.223 RESID 59 (G): -2.037 ----- ----- 0.627 ----- -0.150 RESID 60 (I): 0.858 0.231 ----- 2.463 1.139 0.626 RESID 61 (E): -0.305 0.076 ----- 1.005 0.155 0.604 RESID 62 (K): 0.491 -0.054 ----- 1.387 0.485 0.665 RESID 63 (G): -0.424 ----- ----- 0.692 ----- -0.087 RESID 64 (T): -1.307 -0.083 ----- -2.083 -0.607 0.428 RESID 65 (Y): 0.219 0.058 ----- -1.342 1.847 -0.829 RESID 66 (A): 6.215 -0.631 ----- 0.368 -0.854 0.597 RESID 67 (T): -5.670 -0.017 ----- -0.324 3.653 -0.155 RESID 68 (D): 2.287 0.172 ----- 0.089 1.280 0.287 RESID 69 (V): 0.337 -0.311 ----- -0.634 0.299 -0.049 RESID 70 (D): 0.841 0.030 ----- 0.599 0.884 -0.684 RESID 71 (V): -0.352 -0.812 ----- 0.715 -0.071 -1.042 RESID 72 (Q): -1.241 -0.068 ----- 1.136 1.328 -0.432 RESID 73 (N): -0.509 0.151 ----- -1.179 -1.027 0.927 RESID 74 (D): 3.525 0.476 ----- -0.544 -1.608 -0.377 RESID 75 (V): 5.008 -0.042 ----- 0.998 0.628 -0.022 RESID 76 (A): -2.153 -0.528 ----- ----- -0.207 0.381 RESID 77 (R): 2.289 ----- ----- -0.259 0.336 -0.145 RESID 78 (M): 0.638 -0.523 ----- -0.154 1.307 0.166 RESID 79 (I): 1.391 -0.370 ----- 0.949 0.917 -0.563 RESID 80 (T): 1.066 0.367 ----- -0.639 0.290 0.320 RESID 81 (N): 0.376 -0.275 ----- -0.582 -0.539 0.788 RESID 82 (A): -2.855 -0.364 ----- -0.110 0.138 -0.688 RESID 83 (L): 3.274 0.082 ----- -1.420 0.086 -0.302 RESID 84 (E): -1.357 0.155 ----- -1.266 0.370 -0.035 RESID 85 (Y): -2.106 -0.288 ----- 1.573 0.786 0.285 RESID 86 (N): -3.491 0.188 ----- 0.103 3.172 -0.592 RESID 87 (A): -0.893 -0.199 ----- -1.195 1.247 1.170 RESID 88 (K): 1.723 -2.199 ----- 1.848 -0.887 0.593 RESID 89 (G): 2.257 ----- ----- -0.252 ----- -1.089 RESID 90 (S): 1.064 0.038 ----- -0.797 3.403 -0.035 RESID 91 (T): -1.415 -0.336 ----- -0.096 -0.924 0.564 RESID 92 (W): -0.827 -0.118 ----- 0.285 -0.654 -0.689 RESID 93 (Y): 0.413 -0.386 ----- 1.038 2.013 -0.051 RESID 94 (Q): -1.849 0.323 ----- -0.091 0.059 0.733 RESID 95 (E): 0.352 0.332 ----- -0.029 -0.840 0.025 RESID 96 (A): 0.898 0.043 ----- 1.220 -0.471 0.209 RESID 97 (M): 0.517 0.252 ----- -1.121 -1.464 0.501 RESID 98 (S): 1.131 0.246 ----- 0.341 ----- -0.295 RESID 99 (F): 3.954 -0.109 ----- 1.405 -0.442 0.740 RESID 100 (R): 1.963 0.331 ----- 0.794 -0.067 0.886 RESID 101 (K): -1.806 0.071 ----- -0.393 1.258 0.264 RESID 102 (T): -4.687 0.020 ----- 0.462 2.036 -0.427 RESID 103 (Y): -0.444 -0.081 ----- 1.948 -1.433 0.408 RESID 104 (L): 5.444 -0.580 ----- -0.671 -0.997 0.136 RESID 105 (D): 1.821 -0.110 ----- 0.185 0.102 -0.259 RESID 106 (L): 0.994 -0.216 ----- 0.446 -0.422 0.195 RESID 107 (A): 9.241 -1.468 ----- 3.784 -1.595 1.122 RESID 108 (R): 1.292 -0.565 ----- 2.538 -1.529 -0.291 RESID 109 (Q): 0.535 -0.227 ----- -0.111 -0.109 0.643 RESID 110 (S): -0.075 -0.166 ----- 0.854 -0.083 -0.943 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 102 Average Difference: -0.746 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 102 Average Difference: 0.074 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 107 Average Difference: -0.281 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 101 Average Difference: -0.214 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 102 Average Difference: -0.110 +/- 0.564 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.479 4.479 4.292 0.187 RESID 2 (S): CA 58.201 58.201 58.334 -0.133 RESID 2 (S): CB 63.944 63.944 63.736 0.208 RESID 3 (K): N 122.735 122.735 119.480 3.255 RESID 3 (K): HA 4.302 4.302 4.330 -0.028 RESID 3 (K): CA 56.824 56.824 56.117 0.707 RESID 3 (K): CB 33.020 33.020 34.725 -1.705 RESID 3 (K): H 8.372 8.372 8.359 0.013 RESID 4 (N): N 120.046 120.046 120.682 -0.636 RESID 4 (N): HA 4.649 4.649 4.562 0.087 RESID 4 (N): CA 53.347 53.347 53.834 -0.487 RESID 4 (N): CB 38.932 38.932 38.329 0.603 RESID 4 (N): H 8.602 8.602 8.634 -0.032 RESID 5 (E): N 121.760 121.760 121.027 0.733 RESID 5 (E): HA 4.242 4.242 4.078 0.164 RESID 5 (E): CA 56.936 56.936 57.772 -0.835 RESID 5 (E): CB 30.339 30.339 30.370 -0.031 RESID 5 (E): H 8.438 8.438 8.717 -0.279 RESID 6 (R): N 120.975 120.975 116.630 4.345 RESID 6 (R): HA 4.288 4.288 4.795 -0.507 RESID 6 (R): CA 56.283 56.283 55.868 0.415 RESID 6 (R): CB 30.593 30.593 31.579 -0.986 RESID 6 (R): H 8.356 8.356 7.577 0.779 RESID 7 (D): N 121.521 121.521 123.587 -2.066 RESID 7 (D): HA 4.654 4.654 4.758 -0.104 RESID 7 (D): CA 54.654 54.654 54.081 0.572 RESID 7 (D): CB 41.219 41.219 41.920 -0.701 RESID 7 (D): H 8.388 8.388 8.608 -0.220 RESID 8 (T): N 113.888 113.888 109.359 4.529 RESID 8 (T): HA 4.436 4.436 3.969 0.467 RESID 8 (T): CA 61.387 61.387 62.877 -1.490 RESID 8 (T): CB 69.623 69.623 67.820 1.803 RESID 8 (T): H 8.148 8.148 8.181 -0.033 RESID 9 (S): N 117.862 117.862 114.210 3.652 RESID 9 (S): HA 4.482 4.482 4.357 0.125 RESID 9 (S): CA 59.079 59.079 58.769 0.310 RESID 9 (S): CB 64.154 64.154 64.347 -0.193 RESID 9 (S): H 8.400 8.400 8.234 0.166 RESID 10 (F): N 124.125 124.125 120.536 3.589 RESID 10 (F): CA 55.526 55.526 56.106 -0.580 RESID 10 (F): CB 41.210 41.210 40.506 0.704 RESID 10 (F): H 8.319 8.319 7.628 0.691 RESID 11 (N): HA 4.617 4.617 5.059 -0.442 RESID 11 (N): CA 50.779 50.779 52.341 -1.562 RESID 11 (N): CB 37.108 37.108 38.552 -1.444 RESID 12 (K): N 125.928 125.928 124.523 1.405 RESID 12 (K): HA 2.998 2.998 3.920 -0.922 RESID 12 (K): CA 60.936 60.936 59.311 1.625 RESID 12 (K): CB 32.665 32.665 32.558 0.107 RESID 12 (K): H 7.891 7.891 8.115 -0.224 RESID 13 (N): N 115.119 115.119 117.424 -2.305 RESID 13 (N): HA 4.298 4.298 4.478 -0.180 RESID 13 (N): CA 56.575 56.575 55.928 0.647 RESID 13 (N): CB 37.894 37.894 38.375 -0.481 RESID 13 (N): H 8.658 8.658 7.791 0.867 RESID 14 (G): N 108.366 108.366 107.562 0.804 RESID 14 (G): CA 47.721 47.721 47.074 0.647 RESID 14 (G): H 7.767 7.767 7.862 -0.095 RESID 15 (C): N 120.383 120.383 121.434 -1.051 RESID 15 (C): HA 4.231 4.231 4.455 -0.224 RESID 15 (C): CA 65.697 65.697 61.571 4.126 RESID 15 (C): CB 26.602 26.602 27.566 -0.964 RESID 15 (C): H 8.323 8.323 7.297 1.026 RESID 16 (L): N 120.420 120.420 122.297 -1.877 RESID 16 (L): HA 4.074 4.074 4.083 -0.009 RESID 16 (L): CA 58.346 58.346 58.463 -0.117 RESID 16 (L): CB 41.010 41.010 42.074 -1.064 RESID 16 (L): H 8.126 8.126 8.181 -0.055 RESID 17 (V): N 123.733 123.733 118.937 4.796 RESID 17 (V): HA 3.647 3.647 3.701 -0.054 RESID 17 (V): CA 66.885 66.885 66.183 0.702 RESID 17 (V): CB 31.753 31.753 31.692 0.061 RESID 17 (V): H 8.360 8.360 8.026 0.334 RESID 18 (F): N 121.885 121.885 121.050 0.835 RESID 18 (F): HA 4.474 4.474 4.377 0.097 RESID 18 (F): CA 59.090 59.090 61.235 -2.145 RESID 18 (F): CB 39.585 39.585 38.806 0.779 RESID 18 (F): H 8.552 8.552 8.098 0.454 RESID 19 (V): N 116.866 116.866 119.579 -2.713 RESID 19 (V): HA 3.264 3.264 3.333 -0.069 RESID 19 (V): CA 67.236 67.236 65.697 1.539 RESID 19 (V): CB 31.439 31.439 30.876 0.563 RESID 19 (V): H 8.150 8.150 8.267 -0.117 RESID 20 (S): N 116.718 116.718 115.738 0.980 RESID 20 (S): HA 4.155 4.155 3.927 0.228 RESID 20 (S): CA 62.654 62.654 62.156 0.498 RESID 20 (S): H 8.154 8.154 8.080 0.074 RESID 21 (R): N 122.066 122.066 120.830 1.236 RESID 21 (R): HA 4.197 4.197 4.075 0.122 RESID 21 (R): CA 58.669 58.669 57.942 0.727 RESID 21 (R): CB 29.901 29.901 29.439 0.462 RESID 21 (R): H 8.517 8.517 7.904 0.613 RESID 22 (L): N 120.129 120.129 121.510 -1.381 RESID 22 (L): HA 3.757 3.757 4.298 -0.541 RESID 22 (L): CA 57.837 57.837 58.144 -0.307 RESID 22 (L): CB 42.262 42.262 41.657 0.605 RESID 22 (L): H 7.962 7.962 8.402 -0.440 RESID 23 (W): N 119.889 119.889 117.824 2.065 RESID 23 (W): HA 3.622 3.622 4.407 -0.785 RESID 23 (W): CA 61.889 61.889 60.051 1.838 RESID 23 (W): CB 28.090 28.090 28.735 -0.645 RESID 23 (W): H 8.846 8.846 8.251 0.595 RESID 24 (D): N 118.120 118.120 116.635 1.485 RESID 24 (D): HA 4.551 4.551 4.484 0.067 RESID 24 (D): CA 56.694 56.694 57.287 -0.593 RESID 24 (D): CB 40.935 40.935 41.480 -0.545 RESID 24 (D): H 7.946 7.946 7.520 0.426 RESID 25 (L): N 120.219 120.219 118.119 2.100 RESID 25 (L): HA 4.169 4.169 4.022 0.147 RESID 25 (L): CA 56.130 56.130 56.352 -0.222 RESID 25 (L): CB 42.779 42.779 42.729 0.050 RESID 25 (L): H 7.779 7.779 7.991 -0.212 RESID 26 (D): N 118.912 118.912 118.443 0.469 RESID 26 (D): HA 4.832 4.832 4.587 0.245 RESID 26 (D): CA 51.875 51.875 54.664 -2.789 RESID 26 (D): CB 39.658 39.658 40.476 -0.818 RESID 26 (D): H 7.576 7.576 7.883 -0.307 RESID 27 (K): N 126.220 126.220 123.790 2.430 RESID 27 (K): CA 58.093 58.093 56.847 1.246 RESID 27 (K): CB 32.293 32.293 32.698 -0.405 RESID 27 (K): H 7.874 7.874 8.173 -0.299 RESID 28 (L): HA 4.109 4.109 4.200 -0.091 RESID 28 (L): CA 55.009 55.009 56.635 -1.626 RESID 28 (L): CB 41.765 41.765 41.859 -0.094 RESID 29 (G): N 110.548 110.548 104.926 5.622 RESID 29 (G): CA 45.767 45.767 45.130 0.637 RESID 29 (G): H 7.291 7.291 7.993 -0.702 RESID 30 (M): N 121.581 121.581 119.253 2.328 RESID 30 (M): HA 3.665 3.665 4.508 -0.843 RESID 30 (M): CA 57.567 57.567 55.736 1.831 RESID 30 (M): CB 31.869 31.869 34.422 -2.553 RESID 30 (M): H 8.457 8.457 7.573 0.884 RESID 31 (F): N 123.012 123.012 126.127 -3.115 RESID 31 (F): HA 4.970 4.970 4.559 0.410 RESID 31 (F): CA 56.453 56.453 56.347 0.106 RESID 31 (F): CB 39.376 39.376 40.457 -1.081 RESID 31 (F): H 10.538 10.538 8.602 1.936 RESID 32 (H): N 117.612 117.612 120.925 -3.313 RESID 32 (H): HA 3.708 3.708 4.501 -0.793 RESID 32 (H): CA 57.674 57.674 55.264 2.410 RESID 32 (H): CB 31.586 31.586 28.508 3.078 RESID 32 (H): H 6.500 6.500 7.976 -1.476 RESID 33 (H): N 114.240 114.240 115.330 -1.090 RESID 33 (H): CB 42.106 42.106 30.812 11.294 RESID 33 (H): H 8.256 8.256 7.148 1.108 RESID 34 (P): HA 4.334 4.334 4.447 -0.113 RESID 34 (P): CA 62.692 62.692 62.666 0.026 RESID 34 (P): CB 31.967 31.967 32.544 -0.577 RESID 35 (V): N 124.101 124.101 121.144 2.957 RESID 35 (V): HA 3.621 3.621 3.927 -0.306 RESID 35 (V): CA 62.897 62.897 62.387 0.510 RESID 35 (V): CB 32.334 32.334 31.289 1.045 RESID 35 (V): H 8.429 8.429 8.090 0.339 RESID 36 (S): N 122.295 122.295 120.754 1.541 RESID 36 (S): HA 4.477 4.477 4.447 0.030 RESID 36 (S): CA 56.878 56.878 58.304 -1.426 RESID 36 (S): CB 63.981 63.981 64.586 -0.605 RESID 36 (S): H 8.665 8.665 8.367 0.298 RESID 37 (A): N 130.225 130.225 130.827 -0.602 RESID 37 (A): HA 4.103 4.103 4.337 -0.234 RESID 37 (A): CA 53.958 53.958 54.519 -0.561 RESID 37 (A): CB 18.481 18.481 18.758 -0.277 RESID 37 (A): H 8.926 8.926 8.805 0.121 RESID 38 (E): N 115.484 115.484 117.882 -2.398 RESID 38 (E): HA 3.979 3.979 4.064 -0.085 RESID 38 (E): CA 58.258 58.258 58.721 -0.463 RESID 38 (E): CB 29.716 29.716 29.263 0.453 RESID 38 (E): H 7.994 7.994 8.722 -0.728 RESID 39 (E): N 118.196 118.196 116.948 1.248 RESID 39 (E): CA 57.582 57.582 57.130 0.452 RESID 39 (E): CB 30.764 30.764 31.039 -0.275 RESID 39 (E): H 7.381 7.381 7.700 -0.319 RESID 40 (L): N 118.767 118.767 121.382 -2.615 RESID 40 (L): CA 52.073 52.073 51.665 0.408 RESID 40 (L): CB 39.898 39.898 40.908 -1.010 RESID 40 (L): H 7.585 7.585 7.864 -0.279 RESID 41 (P): HA 4.597 4.597 4.524 0.073 RESID 41 (P): CA 65.028 65.028 64.513 0.515 RESID 41 (P): CB 32.122 32.122 31.858 0.264 RESID 42 (D): N 114.709 114.709 115.806 -1.097 RESID 42 (D): HA 4.624 4.624 4.669 -0.045 RESID 42 (D): CA 53.883 53.883 52.752 1.131 RESID 42 (D): CB 40.776 40.776 39.810 0.966 RESID 42 (D): H 8.361 8.361 8.461 -0.100 RESID 43 (Y): N 124.466 124.466 122.245 2.221 RESID 43 (Y): HA 3.720 3.720 4.092 -0.372 RESID 43 (Y): CA 62.349 62.349 62.176 0.173 RESID 43 (Y): CB 39.263 39.263 38.273 0.990 RESID 43 (Y): H 7.871 7.871 7.645 0.226 RESID 44 (H): N 114.631 114.631 114.423 0.208 RESID 44 (H): HA 4.427 4.427 4.275 0.152 RESID 44 (H): CA 58.183 58.183 59.856 -1.673 RESID 44 (H): CB 29.253 29.253 29.645 -0.392 RESID 44 (H): H 8.703 8.703 8.829 -0.126 RESID 45 (T): N 113.031 113.031 112.284 0.747 RESID 45 (T): HA 4.107 4.107 4.282 -0.175 RESID 45 (T): CA 63.732 63.732 63.872 -0.140 RESID 45 (T): CB 69.078 69.078 69.621 -0.543 RESID 45 (T): H 7.446 7.446 7.579 -0.133 RESID 46 (V): N 120.501 120.501 120.344 0.157 RESID 46 (V): HA 3.906 3.906 3.843 0.063 RESID 46 (V): CA 64.057 64.057 65.679 -1.622 RESID 46 (V): CB 33.782 33.782 32.429 1.353 RESID 46 (V): H 7.244 7.244 7.787 -0.543 RESID 47 (I): N 121.637 121.637 114.109 7.528 RESID 47 (I): HA 3.982 3.982 4.292 -0.310 RESID 47 (I): CA 57.437 57.437 59.855 -2.418 RESID 47 (I): CB 35.105 35.105 40.710 -5.605 RESID 47 (I): H 8.033 8.033 7.886 0.147 RESID 48 (K): N 124.243 124.243 118.730 5.513 RESID 48 (K): HA 4.156 4.156 3.724 0.432 RESID 48 (K): CA 57.000 57.000 58.798 -1.798 RESID 48 (K): CB 32.759 32.759 31.264 1.495 RESID 48 (K): H 7.967 7.967 7.895 0.072 RESID 49 (R): N 118.590 118.590 122.163 -3.573 RESID 49 (R): HA 4.754 4.754 4.447 0.307 RESID 49 (R): CA 53.323 53.323 54.012 -0.689 RESID 49 (R): CB 30.631 30.631 30.386 0.245 RESID 49 (R): H 8.246 8.246 7.801 0.445 RESID 50 (P): HA 4.126 4.126 4.443 -0.317 RESID 50 (P): CA 63.013 63.013 62.594 0.418 RESID 50 (P): CB 32.758 32.758 32.323 0.435 RESID 51 (V): N 120.644 120.644 123.739 -3.095 RESID 51 (V): HA 4.327 4.327 4.312 0.015 RESID 51 (V): CA 62.587 62.587 61.018 1.569 RESID 51 (V): CB 34.832 34.832 34.334 0.498 RESID 51 (V): H 8.260 8.260 8.244 0.016 RESID 52 (D): N 121.640 121.640 125.926 -4.286 RESID 52 (D): HA 4.831 4.831 4.882 -0.051 RESID 52 (D): CA 53.352 53.352 52.554 0.798 RESID 52 (D): CB 44.185 44.185 44.975 -0.790 RESID 52 (D): H 7.311 7.311 8.499 -1.188 RESID 53 (L): N 117.277 117.277 124.831 -7.554 RESID 53 (L): HA 6.614 6.614 4.268 2.346 RESID 53 (L): CA 58.591 58.591 57.390 1.201 RESID 53 (L): CB 43.312 43.312 42.750 0.562 RESID 53 (L): H 9.198 9.198 8.802 0.396 RESID 54 (S): N 118.173 118.173 114.360 3.813 RESID 54 (S): CA 63.185 63.185 61.702 1.483 RESID 54 (S): H 8.602 8.602 8.321 0.281 RESID 55 (S): HA 4.308 4.308 4.235 0.073 RESID 55 (S): CA 61.996 61.996 61.376 0.620 RESID 55 (S): CB 62.179 62.179 62.947 -0.767 RESID 56 (I): N 125.099 125.099 121.926 3.173 RESID 56 (I): HA 4.300 4.300 3.945 0.355 RESID 56 (I): CA 65.420 65.420 63.195 2.225 RESID 56 (I): CB 38.715 38.715 37.053 1.662 RESID 56 (I): H 8.219 8.219 7.344 0.875 RESID 57 (R): N 120.283 120.283 121.121 -0.838 RESID 57 (R): HA 3.810 3.810 4.084 -0.274 RESID 57 (R): CA 60.960 60.960 58.779 2.181 RESID 57 (R): CB 30.303 30.303 29.748 0.555 RESID 57 (R): H 8.444 8.444 7.817 0.627 RESID 58 (D): N 117.502 117.502 118.103 -0.601 RESID 58 (D): HA 4.365 4.365 4.497 -0.132 RESID 58 (D): CA 57.577 57.577 57.369 0.208 RESID 58 (D): CB 41.510 41.510 40.989 0.521 RESID 58 (D): H 8.278 8.278 8.502 -0.224 RESID 59 (G): N 106.787 106.787 108.969 -2.182 RESID 59 (G): CA 47.719 47.719 47.117 0.602 RESID 59 (G): H 8.211 8.211 8.313 -0.102 RESID 60 (I): N 122.919 122.919 121.905 1.014 RESID 60 (I): HA 4.107 4.107 3.939 0.168 RESID 60 (I): CA 66.269 66.269 63.383 2.886 RESID 60 (I): CB 38.276 38.276 37.041 1.235 RESID 60 (I): H 8.754 8.754 8.143 0.611 RESID 61 (E): N 118.586 118.586 119.255 -0.669 RESID 61 (E): HA 4.053 4.053 4.011 0.042 RESID 61 (E): CA 59.736 59.736 58.783 0.953 RESID 61 (E): CB 29.789 29.789 29.699 0.090 RESID 61 (E): H 8.312 8.312 7.801 0.511 RESID 62 (K): N 116.410 116.410 115.901 0.509 RESID 62 (K): HA 4.265 4.265 4.223 0.042 RESID 62 (K): CA 56.972 56.972 56.107 0.865 RESID 62 (K): CB 33.448 33.448 33.110 0.338 RESID 62 (K): H 8.386 8.386 7.643 0.743 RESID 63 (G): N 108.369 108.369 107.919 0.450 RESID 63 (G): CA 46.529 46.529 44.570 1.959 RESID 63 (G): H 7.794 7.794 7.935 -0.141 RESID 64 (T): N 112.951 112.951 114.553 -1.602 RESID 64 (T): HA 3.852 3.852 3.904 -0.052 RESID 64 (T): CA 63.448 63.448 64.383 -0.935 RESID 64 (T): CB 68.247 68.247 69.281 -1.034 RESID 64 (T): H 8.541 8.541 8.001 0.540 RESID 65 (Y): N 118.411 118.411 118.783 -0.372 RESID 65 (Y): HA 4.500 4.500 4.316 0.184 RESID 65 (Y): CA 57.596 57.596 56.723 0.873 RESID 65 (Y): CB 40.730 40.730 38.346 2.384 RESID 65 (Y): H 7.191 7.191 7.233 -0.042 RESID 66 (A): N 123.133 123.133 121.140 1.993 RESID 66 (A): HA 3.917 3.917 4.623 -0.706 RESID 66 (A): CA 52.734 52.734 52.585 0.149 RESID 66 (A): CB 20.379 20.379 21.053 -0.674 RESID 66 (A): H 9.032 9.032 8.507 0.525 RESID 67 (T): N 103.589 103.589 109.312 -5.723 RESID 67 (T): HA 4.839 4.839 4.501 0.338 RESID 67 (T): CA 60.855 60.855 60.970 -0.115 RESID 67 (T): CB 73.682 73.682 69.950 3.732 RESID 67 (T): H 7.363 7.363 7.415 -0.052 RESID 68 (D): N 122.642 122.642 121.582 1.060 RESID 68 (D): HA 4.411 4.411 4.413 -0.002 RESID 68 (D): CA 57.405 57.405 56.867 0.538 RESID 68 (D): CB 41.087 41.087 40.116 0.971 RESID 68 (D): H 8.856 8.856 8.712 0.144 RESID 69 (V): N 120.437 120.437 118.928 1.509 RESID 69 (V): HA 3.475 3.475 3.807 -0.332 RESID 69 (V): CA 66.100 66.100 66.357 -0.257 RESID 69 (V): CB 31.814 31.814 31.606 0.208 RESID 69 (V): H 7.926 7.926 7.958 -0.032 RESID 70 (D): N 120.353 120.353 119.639 0.714 RESID 70 (D): HA 4.503 4.503 4.398 0.105 RESID 70 (D): CA 58.077 58.077 57.201 0.876 RESID 70 (D): CB 41.656 41.656 40.590 1.066 RESID 70 (D): H 7.752 7.752 8.195 -0.443 RESID 71 (V): N 120.008 120.008 120.678 -0.670 RESID 71 (V): HA 3.011 3.011 3.558 -0.547 RESID 71 (V): CA 66.773 66.773 66.670 0.103 RESID 71 (V): CB 31.227 31.227 31.775 -0.548 RESID 71 (V): H 6.981 6.981 8.018 -1.037 RESID 72 (Q): N 118.564 118.564 119.883 -1.319 RESID 72 (Q): HA 3.824 3.824 3.932 -0.108 RESID 72 (Q): CA 60.831 60.831 59.177 1.654 RESID 72 (Q): CB 29.890 29.890 28.437 1.453 RESID 72 (Q): H 7.853 7.853 8.250 -0.397 RESID 73 (N): N 117.665 117.665 118.255 -0.590 RESID 73 (N): HA 4.595 4.595 4.396 0.199 RESID 73 (N): CA 55.341 55.341 56.477 -1.136 RESID 73 (N): CB 37.472 37.472 38.342 -0.870 RESID 73 (N): H 9.084 9.084 8.110 0.974 RESID 74 (D): N 124.148 124.148 120.432 3.716 RESID 74 (D): HA 4.845 4.845 4.346 0.499 RESID 74 (D): CA 57.394 57.394 57.227 0.167 RESID 74 (D): CB 39.400 39.400 40.581 -1.181 RESID 74 (D): H 7.745 7.745 8.010 -0.265 RESID 75 (V): N 121.980 121.980 117.463 4.517 RESID 75 (V): HA 3.258 3.258 3.375 -0.117 RESID 75 (V): CA 67.125 67.125 65.499 1.626 RESID 75 (V): CB 31.047 31.047 30.351 0.696 RESID 75 (V): H 7.963 7.963 7.892 0.071 RESID 76 (A): N 121.703 121.703 123.535 -1.832 RESID 76 (A): HA 3.449 3.449 3.857 -0.408 RESID 76 (A): CB 18.165 18.165 18.329 -0.164 RESID 76 (A): H 8.502 8.502 8.027 0.475 RESID 77 (R): N 119.928 119.928 118.787 1.141 RESID 77 (R): CA 58.957 58.957 59.086 -0.129 RESID 77 (R): CB 30.553 30.553 29.895 0.658 RESID 77 (R): H 7.919 7.919 7.891 0.028 RESID 78 (M): N 120.866 120.866 119.051 1.815 RESID 78 (M): HA 3.692 3.692 4.342 -0.650 RESID 78 (M): CA 59.481 59.481 59.329 0.152 RESID 78 (M): CB 33.917 33.917 32.519 1.398 RESID 78 (M): H 8.166 8.166 7.895 0.271 RESID 79 (I): N 120.889 120.889 119.799 1.090 RESID 79 (I): HA 3.455 3.455 3.563 -0.108 RESID 79 (I): CA 66.144 66.144 65.355 0.789 RESID 79 (I): CB 38.638 38.638 37.270 1.368 RESID 79 (I): H 7.837 7.837 8.267 -0.430 RESID 80 (T): N 117.486 117.486 116.204 1.282 RESID 80 (T): HA 4.222 4.222 3.845 0.377 RESID 80 (T): CA 67.350 67.350 67.754 -0.405 RESID 80 (T): CB 68.820 68.820 68.545 0.275 RESID 80 (T): H 8.586 8.586 8.202 0.384 RESID 81 (N): N 119.977 119.977 120.267 -0.290 RESID 81 (N): HA 4.285 4.285 4.516 -0.231 RESID 81 (N): CA 55.398 55.398 56.266 -0.868 RESID 81 (N): CB 37.743 37.743 38.512 -0.769 RESID 81 (N): H 8.997 8.997 8.260 0.737 RESID 82 (A): N 120.346 120.346 123.821 -3.475 RESID 82 (A): HA 3.892 3.892 4.321 -0.429 RESID 82 (A): CA 55.178 55.178 55.083 0.095 RESID 82 (A): CB 18.984 18.984 18.641 0.343 RESID 82 (A): H 7.204 7.204 8.131 -0.927 RESID 83 (L): N 119.805 119.805 117.476 2.329 RESID 83 (L): HA 4.173 4.173 4.237 -0.064 RESID 83 (L): CA 56.799 56.799 57.509 -0.710 RESID 83 (L): CB 41.423 41.423 42.060 -0.637 RESID 83 (L): H 7.918 7.918 7.962 -0.044 RESID 84 (E): N 117.889 117.889 118.751 -0.862 RESID 84 (E): HA 4.210 4.210 4.165 0.045 RESID 84 (E): CA 57.965 57.965 59.059 -1.095 RESID 84 (E): CB 30.087 30.087 30.042 0.045 RESID 84 (E): H 8.031 8.031 7.959 0.072 RESID 85 (Y): N 116.330 116.330 119.778 -3.448 RESID 85 (Y): HA 4.181 4.181 4.522 -0.341 RESID 85 (Y): CA 61.138 61.138 60.703 0.435 RESID 85 (Y): CB 40.665 40.665 38.880 1.785 RESID 85 (Y): H 8.179 8.179 8.789 -0.610 RESID 86 (N): N 113.714 113.714 116.420 -2.706 RESID 86 (N): HA 4.457 4.457 4.534 -0.077 RESID 86 (N): CA 53.712 53.712 52.751 0.961 RESID 86 (N): CB 41.230 41.230 38.255 2.975 RESID 86 (N): H 7.411 7.411 7.782 -0.371 RESID 87 (A): N 122.163 122.163 122.738 -0.575 RESID 87 (A): HA 4.080 4.080 4.191 -0.111 RESID 87 (A): CA 51.768 51.768 52.678 -0.910 RESID 87 (A): CB 19.004 19.004 18.148 0.856 RESID 87 (A): H 8.665 8.665 7.321 1.344 RESID 88 (K): N 124.465 124.465 126.163 -1.698 RESID 88 (K): HA 2.170 2.170 4.323 -2.153 RESID 88 (K): CA 58.137 58.137 56.276 1.861 RESID 88 (K): CB 31.508 31.508 33.873 -2.365 RESID 88 (K): H 8.604 8.604 8.052 0.552 RESID 89 (G): N 111.214 111.214 107.778 3.436 RESID 89 (G): CA 45.256 45.256 44.645 0.611 RESID 89 (G): H 6.965 6.965 8.122 -1.157 RESID 90 (S): N 116.153 116.153 115.119 1.034 RESID 90 (S): HA 4.524 4.524 4.711 -0.187 RESID 90 (S): CA 58.340 58.340 57.560 0.780 RESID 90 (S): CB 66.082 66.082 63.874 2.208 RESID 90 (S): H 8.005 8.005 7.987 0.018 RESID 91 (T): N 117.085 117.085 118.409 -1.324 RESID 91 (T): HA 3.892 3.892 4.169 -0.277 RESID 91 (T): CA 65.645 65.645 65.828 -0.183 RESID 91 (T): CB 67.919 67.919 68.974 -1.054 RESID 91 (T): H 8.945 8.945 8.735 0.210 RESID 92 (W): N 121.387 121.387 121.564 -0.177 RESID 92 (W): HA 4.266 4.266 4.339 -0.073 RESID 92 (W): CA 60.153 60.153 59.780 0.373 RESID 92 (W): CB 28.800 28.800 29.155 -0.356 RESID 92 (W): H 7.834 7.834 8.590 -0.756 RESID 93 (Y): N 120.162 120.162 120.435 -0.273 RESID 93 (Y): HA 3.729 3.729 4.070 -0.341 RESID 93 (Y): CA 62.268 62.268 61.229 1.039 RESID 93 (Y): CB 40.168 40.168 37.930 2.238 RESID 93 (Y): H 7.640 7.640 8.103 -0.463 RESID 94 (Q): N 116.090 116.090 117.695 -1.605 RESID 94 (Q): HA 4.031 4.031 3.744 0.287 RESID 94 (Q): CA 59.147 59.147 59.131 0.016 RESID 94 (Q): CB 28.710 28.710 28.580 0.130 RESID 94 (Q): H 8.427 8.427 7.797 0.630 RESID 95 (E): N 120.712 120.712 120.483 0.229 RESID 95 (E): HA 4.253 4.253 3.925 0.328 RESID 95 (E): CA 59.384 59.384 58.918 0.466 RESID 95 (E): CB 28.593 28.593 28.786 -0.193 RESID 95 (E): H 8.154 8.154 8.045 0.109 RESID 96 (A): N 122.972 122.972 121.460 1.512 RESID 96 (A): HA 4.071 4.071 4.156 -0.085 RESID 96 (A): CA 56.126 56.126 54.962 1.165 RESID 96 (A): CB 17.660 17.660 18.277 -0.617 RESID 96 (A): H 8.293 8.293 8.059 0.234 RESID 97 (M): N 118.331 118.331 118.019 0.312 RESID 97 (M): HA 4.285 4.285 4.069 0.216 RESID 97 (M): CA 57.400 57.400 58.788 -1.389 RESID 97 (M): CB 30.752 30.752 32.576 -1.824 RESID 97 (M): H 8.601 8.601 8.048 0.553 RESID 98 (S): N 116.634 116.634 115.079 1.555 RESID 98 (S): HA 4.311 4.311 4.215 0.096 RESID 98 (S): CA 62.132 62.132 61.405 0.727 RESID 98 (S): H 7.942 7.942 8.254 -0.312 RESID 99 (F): N 123.747 123.747 122.401 1.346 RESID 99 (F): HA 4.128 4.128 4.352 -0.224 RESID 99 (F): CA 61.828 61.828 60.208 1.621 RESID 99 (F): CB 38.295 38.295 38.915 -0.620 RESID 99 (F): H 8.679 8.679 8.497 0.182 RESID 100 (R): N 121.985 121.985 119.535 2.450 RESID 100 (R): HA 4.119 4.119 4.219 -0.100 RESID 100 (R): CA 59.997 59.997 59.272 0.725 RESID 100 (R): CB 29.728 29.728 29.867 -0.139 RESID 100 (R): H 8.862 8.862 8.373 0.489 RESID 101 (K): N 115.069 115.069 116.436 -1.367 RESID 101 (K): HA 4.250 4.250 4.211 0.039 RESID 101 (K): CA 58.261 58.261 58.621 -0.360 RESID 101 (K): CB 33.434 33.434 32.489 0.945 RESID 101 (K): H 7.666 7.666 7.455 0.211 RESID 102 (T): N 108.543 108.543 112.763 -4.220 RESID 102 (T): HA 4.633 4.633 4.457 0.176 RESID 102 (T): CA 62.886 62.886 61.702 1.184 RESID 102 (T): CB 71.786 71.786 69.584 2.202 RESID 102 (T): H 7.559 7.559 7.921 -0.362 RESID 103 (Y): N 122.299 122.299 123.475 -1.176 RESID 103 (Y): HA 4.169 4.169 4.165 0.004 RESID 103 (Y): CA 62.414 62.414 61.944 0.470 RESID 103 (Y): CB 36.681 36.681 38.613 -1.932 RESID 103 (Y): H 8.795 8.795 8.224 0.571 RESID 104 (L): N 121.843 121.843 115.527 6.316 RESID 104 (L): HA 3.644 3.644 4.171 -0.527 RESID 104 (L): CA 57.552 57.552 58.060 -0.508 RESID 104 (L): CB 40.322 40.322 41.284 -0.962 RESID 104 (L): H 7.528 7.528 7.419 0.109 RESID 105 (D): N 121.854 121.854 119.749 2.105 RESID 105 (D): HA 4.330 4.330 4.395 -0.065 RESID 105 (D): CA 57.395 57.395 57.417 -0.022 RESID 105 (D): CB 40.579 40.579 40.849 -0.270 RESID 105 (D): H 7.788 7.788 7.932 -0.144 RESID 106 (L): N 119.721 119.721 119.207 0.514 RESID 106 (L): HA 3.982 3.982 4.159 -0.177 RESID 106 (L): CA 57.700 57.700 56.655 1.045 RESID 106 (L): CB 41.721 41.721 42.276 -0.555 RESID 106 (L): H 7.900 7.900 7.714 0.186 RESID 107 (A): N 125.543 125.543 118.331 7.212 RESID 107 (A): HA 3.016 3.016 4.644 -1.628 RESID 107 (A): CA 55.647 55.647 51.597 4.050 RESID 107 (A): CB 17.073 17.073 19.062 -1.989 RESID 107 (A): H 8.317 8.317 7.408 0.909 RESID 108 (R): N 120.270 120.270 118.545 1.725 RESID 108 (R): HA 3.954 3.954 4.312 -0.358 RESID 108 (R): CA 59.464 59.464 57.592 1.872 RESID 108 (R): CB 29.618 29.618 30.249 -0.631 RESID 108 (R): H 7.682 7.682 7.698 -0.016 RESID 109 (Q): N 119.528 119.528 119.297 0.231 RESID 109 (Q): HA 3.979 3.979 4.142 -0.163 RESID 109 (Q): CA 58.464 58.464 58.806 -0.341 RESID 109 (Q): CB 28.978 28.978 29.113 -0.135 RESID 109 (Q): H 8.455 8.455 8.255 0.200 RESID 110 (S): N 113.069 113.069 113.857 -0.788 RESID 110 (S): HA 4.335 4.335 4.552 -0.217 RESID 110 (S): CA 59.317 59.317 58.834 0.483 RESID 110 (S): CB 64.083 64.083 63.585 0.498 RESID 110 (S): H 7.394 7.394 7.935 -0.541 N HA C CA CB H RESID 3 (K): 3.255 -0.028 ----- 0.707 -1.705 0.013 RESID 4 (N): -0.636 0.087 ----- -0.487 0.603 -0.032 RESID 5 (E): 0.733 0.164 ----- -0.835 -0.031 -0.279 RESID 6 (R): 4.345 -0.507 ----- 0.415 -0.986 0.779 RESID 7 (D): -2.066 -0.104 ----- 0.572 -0.701 -0.220 RESID 8 (T): 4.529 0.467 ----- -1.490 1.803 -0.033 RESID 9 (S): 3.652 0.125 ----- 0.310 -0.193 0.166 RESID 10 (F): 3.589 ----- ----- -0.580 0.704 0.691 RESID 11 (N): ----- -0.442 ----- -1.562 -1.444 ----- RESID 12 (K): 1.405 -0.922 ----- 1.625 0.107 -0.224 RESID 13 (N): -2.305 -0.180 ----- 0.647 -0.481 0.867 RESID 14 (G): 0.804 ----- ----- 0.647 ----- -0.095 RESID 15 (C): -1.051 -0.224 ----- 4.126 -0.964 1.026 RESID 16 (L): -1.877 -0.009 ----- -0.117 -1.064 -0.055 RESID 17 (V): 4.796 -0.054 ----- 0.702 0.061 0.334 RESID 18 (F): 0.835 0.097 ----- -2.145 0.779 0.454 RESID 19 (V): -2.713 -0.069 ----- 1.539 0.563 -0.117 RESID 20 (S): 0.980 0.228 ----- 0.498 ----- 0.074 RESID 21 (R): 1.236 0.122 ----- 0.727 0.462 0.613 RESID 22 (L): -1.381 -0.541 ----- -0.307 0.605 -0.440 RESID 23 (W): 2.065 -0.785 ----- 1.838 -0.645 0.595 RESID 24 (D): 1.485 0.067 ----- -0.593 -0.545 0.426 RESID 25 (L): 2.100 0.147 ----- -0.222 0.050 -0.212 RESID 26 (D): 0.469 0.245 ----- -2.789 -0.818 -0.307 RESID 27 (K): 2.430 ----- ----- 1.246 -0.405 -0.299 RESID 28 (L): ----- -0.091 ----- -1.626 -0.094 ----- RESID 29 (G): 5.622 ----- ----- 0.637 ----- -0.702 RESID 30 (M): 2.328 -0.843 ----- 1.831 -2.553 0.884 RESID 31 (F): -3.115 0.410 ----- 0.106 -1.081 1.936 RESID 32 (H): -3.313 -0.793 ----- 2.410 3.078 -1.476 RESID 33 (H): -1.090 ----- ----- ----- 11.294 1.108 RESID 34 (P): ----- -0.113 ----- 0.026 -0.577 ----- RESID 35 (V): 2.957 -0.306 ----- 0.510 1.045 0.339 RESID 36 (S): 1.541 0.030 ----- -1.426 -0.605 0.298 RESID 37 (A): -0.602 -0.234 ----- -0.561 -0.277 0.121 RESID 38 (E): -2.398 -0.085 ----- -0.463 0.453 -0.728 RESID 39 (E): 1.248 ----- ----- 0.452 -0.275 -0.319 RESID 40 (L): -2.615 ----- ----- 0.408 -1.010 -0.279 RESID 41 (P): ----- 0.073 ----- 0.515 0.264 ----- RESID 42 (D): -1.097 -0.045 ----- 1.131 0.966 -0.100 RESID 43 (Y): 2.221 -0.372 ----- 0.173 0.990 0.226 RESID 44 (H): 0.208 0.152 ----- -1.673 -0.392 -0.126 RESID 45 (T): 0.747 -0.175 ----- -0.140 -0.543 -0.133 RESID 46 (V): 0.157 0.063 ----- -1.622 1.353 -0.543 RESID 47 (I): 7.528 -0.310 ----- -2.418 -5.605 0.147 RESID 48 (K): 5.513 0.432 ----- -1.798 1.495 0.072 RESID 49 (R): -3.573 0.307 ----- -0.689 0.245 0.445 RESID 50 (P): ----- -0.317 ----- 0.418 0.435 ----- RESID 51 (V): -3.095 0.015 ----- 1.569 0.498 0.016 RESID 52 (D): -4.286 -0.051 ----- 0.798 -0.790 -1.188 RESID 53 (L): -7.554 2.346 ----- 1.201 0.562 0.396 RESID 54 (S): 3.813 ----- ----- 1.483 ----- 0.281 RESID 55 (S): ----- 0.073 ----- 0.620 -0.767 ----- RESID 56 (I): 3.173 0.355 ----- 2.225 1.662 0.875 RESID 57 (R): -0.838 -0.274 ----- 2.181 0.555 0.627 RESID 58 (D): -0.601 -0.132 ----- 0.208 0.521 -0.224 RESID 59 (G): -2.182 ----- ----- 0.602 ----- -0.102 RESID 60 (I): 1.014 0.168 ----- 2.886 1.235 0.611 RESID 61 (E): -0.669 0.042 ----- 0.953 0.090 0.511 RESID 62 (K): 0.509 0.042 ----- 0.865 0.338 0.743 RESID 63 (G): 0.450 ----- ----- 1.959 ----- -0.141 RESID 64 (T): -1.602 -0.052 ----- -0.935 -1.034 0.540 RESID 65 (Y): -0.372 0.184 ----- 0.873 2.384 -0.042 RESID 66 (A): 1.993 -0.706 ----- 0.149 -0.674 0.525 RESID 67 (T): -5.723 0.338 ----- -0.115 3.732 -0.052 RESID 68 (D): 1.060 -0.002 ----- 0.538 0.971 0.144 RESID 69 (V): 1.509 -0.332 ----- -0.257 0.208 -0.032 RESID 70 (D): 0.714 0.105 ----- 0.876 1.066 -0.443 RESID 71 (V): -0.670 -0.547 ----- 0.103 -0.548 -1.037 RESID 72 (Q): -1.319 -0.108 ----- 1.654 1.453 -0.397 RESID 73 (N): -0.590 0.199 ----- -1.136 -0.870 0.974 RESID 74 (D): 3.716 0.499 ----- 0.167 -1.181 -0.265 RESID 75 (V): 4.517 -0.117 ----- 1.626 0.696 0.071 RESID 76 (A): -1.832 -0.408 ----- ----- -0.164 0.475 RESID 77 (R): 1.141 ----- ----- -0.129 0.658 0.028 RESID 78 (M): 1.815 -0.650 ----- 0.152 1.398 0.271 RESID 79 (I): 1.090 -0.108 ----- 0.789 1.368 -0.430 RESID 80 (T): 1.282 0.377 ----- -0.405 0.275 0.384 RESID 81 (N): -0.290 -0.231 ----- -0.868 -0.769 0.737 RESID 82 (A): -3.475 -0.429 ----- 0.095 0.343 -0.927 RESID 83 (L): 2.329 -0.064 ----- -0.710 -0.637 -0.044 RESID 84 (E): -0.862 0.045 ----- -1.095 0.045 0.072 RESID 85 (Y): -3.448 -0.341 ----- 0.435 1.785 -0.610 RESID 86 (N): -2.706 -0.077 ----- 0.961 2.975 -0.371 RESID 87 (A): -0.575 -0.111 ----- -0.910 0.856 1.344 RESID 88 (K): -1.698 -2.153 ----- 1.861 -2.365 0.552 RESID 89 (G): 3.436 ----- ----- 0.611 ----- -1.157 RESID 90 (S): 1.034 -0.187 ----- 0.780 2.208 0.018 RESID 91 (T): -1.324 -0.277 ----- -0.183 -1.054 0.210 RESID 92 (W): -0.177 -0.073 ----- 0.373 -0.356 -0.756 RESID 93 (Y): -0.273 -0.341 ----- 1.039 2.238 -0.463 RESID 94 (Q): -1.605 0.287 ----- 0.016 0.130 0.630 RESID 95 (E): 0.229 0.328 ----- 0.466 -0.193 0.109 RESID 96 (A): 1.512 -0.085 ----- 1.165 -0.617 0.234 RESID 97 (M): 0.312 0.216 ----- -1.389 -1.824 0.553 RESID 98 (S): 1.555 0.096 ----- 0.727 ----- -0.312 RESID 99 (F): 1.346 -0.224 ----- 1.621 -0.620 0.182 RESID 100 (R): 2.450 -0.100 ----- 0.725 -0.139 0.489 RESID 101 (K): -1.367 0.039 ----- -0.360 0.945 0.211 RESID 102 (T): -4.220 0.176 ----- 1.184 2.202 -0.362 RESID 103 (Y): -1.176 0.004 ----- 0.470 -1.932 0.571 RESID 104 (L): 6.316 -0.527 ----- -0.508 -0.962 0.109 RESID 105 (D): 2.105 -0.065 ----- -0.022 -0.270 -0.144 RESID 106 (L): 0.514 -0.177 ----- 1.045 -0.555 0.186 RESID 107 (A): 7.212 -1.628 ----- 4.050 -1.989 0.909 RESID 108 (R): 1.725 -0.358 ----- 1.872 -0.631 -0.016 RESID 109 (Q): 0.231 -0.163 ----- -0.341 -0.135 0.200 RESID 110 (S): -0.788 -0.217 ----- 0.483 0.498 -0.541 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 102 Average Difference: -0.429 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 102 Average Difference: 0.078 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 107 Average Difference: -0.333 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 101 Average Difference: -0.172 +/- 1.699 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 102 Average Difference: -0.094 +/- 0.551 ppm