For BMRB entry 19617: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.629 -0.358 RESID 2 (P): CA 61.221 61.221 63.058 -1.837 RESID 2 (P): CB 31.416 31.416 32.542 -1.126 RESID 3 (A): N 123.801 123.801 121.990 1.811 RESID 3 (A): HA 4.206 4.206 4.385 -0.179 RESID 3 (A): CA 51.395 51.395 51.894 -0.499 RESID 3 (A): CB 18.840 18.840 21.564 -2.724 RESID 3 (A): H 8.647 8.647 7.841 0.806 RESID 4 (A): N 124.058 124.058 123.229 0.829 RESID 4 (A): HA 4.679 4.679 4.744 -0.065 RESID 4 (A): CA 50.022 50.022 51.673 -1.651 RESID 4 (A): CB 19.897 19.897 19.584 0.313 RESID 4 (A): H 8.239 8.239 8.376 -0.137 RESID 5 (L): N 124.019 124.019 126.037 -2.018 RESID 5 (L): HA 3.372 3.372 4.600 -1.228 RESID 5 (L): CA 55.008 55.008 54.376 0.632 RESID 5 (L): CB 41.242 41.242 44.304 -3.062 RESID 5 (L): H 8.560 8.560 8.277 0.283 RESID 6 (V): N 123.358 123.358 122.175 1.183 RESID 6 (V): HA 4.101 4.101 4.216 -0.115 RESID 6 (V): CA 62.340 62.340 63.021 -0.681 RESID 6 (V): CB 32.948 32.948 31.642 1.306 RESID 6 (V): H 9.119 9.119 8.121 0.998 RESID 7 (S): N 112.139 112.139 125.603 -13.464 RESID 7 (S): HA 4.445 4.445 4.766 -0.321 RESID 7 (S): CA 56.349 56.349 57.572 -1.223 RESID 7 (S): CB 64.361 64.361 64.552 -0.191 RESID 7 (S): H 7.680 7.680 8.260 -0.580 RESID 8 (I): N 118.677 118.677 127.523 -8.846 RESID 8 (I): HA 4.681 4.681 4.771 -0.090 RESID 8 (I): CA 59.146 59.146 59.834 -0.688 RESID 8 (I): CB 41.674 41.674 40.311 1.363 RESID 8 (I): H 8.354 8.354 8.697 -0.343 RESID 9 (S): N 121.319 121.319 125.629 -4.310 RESID 9 (S): HA 4.859 4.859 4.830 0.029 RESID 9 (S): CA 55.381 55.381 57.293 -1.912 RESID 9 (S): CB 64.243 64.243 63.999 0.244 RESID 9 (S): H 9.028 9.028 8.216 0.812 RESID 10 (V): N 127.508 127.508 126.353 1.155 RESID 10 (V): HA 5.051 5.051 4.827 0.224 RESID 10 (V): CA 60.912 60.912 60.725 0.187 RESID 10 (V): CB 33.387 33.387 34.285 -0.898 RESID 10 (V): H 8.911 8.911 8.634 0.277 RESID 11 (S): N 121.861 121.861 124.237 -2.376 RESID 11 (S): CB 64.373 64.373 62.467 1.906 RESID 11 (S): H 9.205 9.205 8.335 0.870 RESID 12 (P): HA 4.710 4.710 3.993 0.717 RESID 12 (P): CA 60.899 60.899 62.430 -1.531 RESID 12 (P): CB 34.089 34.089 31.925 2.164 RESID 13 (T): N 116.138 116.138 117.160 -1.022 RESID 13 (T): HA 4.766 4.766 4.452 0.314 RESID 13 (T): CA 60.153 60.153 60.499 -0.346 RESID 13 (T): CB 69.426 69.426 69.293 0.133 RESID 13 (T): H 8.679 8.679 8.074 0.605 RESID 14 (N): N 124.457 124.457 124.775 -0.318 RESID 14 (N): HA 4.697 4.697 4.906 -0.209 RESID 14 (N): CA 53.128 53.128 52.797 0.331 RESID 14 (N): CB 36.593 36.593 38.295 -1.702 RESID 14 (N): H 8.710 8.710 8.746 -0.036 RESID 15 (S): N 113.672 113.672 118.886 -5.214 RESID 15 (S): HA 4.651 4.651 4.688 -0.037 RESID 15 (S): CA 55.644 55.644 57.444 -1.800 RESID 15 (S): CB 63.953 63.953 65.785 -1.832 RESID 15 (S): H 9.127 9.127 8.351 0.776 RESID 16 (T): N 113.578 113.578 112.837 0.741 RESID 16 (T): HA 4.975 4.975 4.616 0.359 RESID 16 (T): CA 58.445 58.445 60.872 -2.427 RESID 16 (T): CB 70.534 70.534 70.478 0.056 RESID 16 (T): H 7.962 7.962 8.188 -0.226 RESID 17 (V): N 121.480 121.480 122.332 -0.852 RESID 17 (V): HA 4.322 4.322 4.369 -0.047 RESID 17 (V): CA 59.937 59.937 59.739 0.198 RESID 17 (V): CB 35.404 35.404 35.861 -0.457 RESID 17 (V): H 7.969 7.969 8.721 -0.752 RESID 18 (A): N 126.013 126.013 128.083 -2.070 RESID 18 (A): HA 4.175 4.175 4.402 -0.227 RESID 18 (A): CA 50.963 50.963 52.149 -1.186 RESID 18 (A): CB 18.922 18.922 19.554 -0.632 RESID 18 (A): H 7.756 7.756 8.274 -0.518 RESID 19 (K): N 119.740 119.740 121.702 -1.962 RESID 19 (K): HA 3.489 3.489 4.035 -0.546 RESID 19 (K): CA 57.772 57.772 56.877 0.895 RESID 19 (K): CB 31.602 31.602 32.146 -0.544 RESID 19 (K): H 7.892 7.892 8.316 -0.424 RESID 20 (G): N 116.706 116.706 110.654 6.052 RESID 20 (G): CA 43.763 43.763 45.233 -1.470 RESID 20 (G): H 8.615 8.615 8.400 0.215 RESID 21 (L): N 123.004 123.004 123.332 -0.328 RESID 21 (L): HA 4.590 4.590 4.556 0.034 RESID 21 (L): CA 53.365 53.365 54.347 -0.982 RESID 21 (L): CB 40.962 40.962 46.082 -5.120 RESID 21 (L): H 8.013 8.013 7.850 0.163 RESID 22 (Q): N 117.502 117.502 118.640 -1.138 RESID 22 (Q): HA 5.126 5.126 5.288 -0.162 RESID 22 (Q): CA 53.669 53.669 54.526 -0.857 RESID 22 (Q): CB 30.914 30.914 31.191 -0.277 RESID 22 (Q): H 8.223 8.223 8.368 -0.145 RESID 23 (E): N 118.123 118.123 122.971 -4.848 RESID 23 (E): HA 4.562 4.562 4.632 -0.070 RESID 23 (E): CA 52.867 52.867 54.556 -1.690 RESID 23 (E): CB 32.874 32.874 33.678 -0.804 RESID 23 (E): H 8.188 8.188 8.683 -0.495 RESID 24 (N): N 125.843 125.843 120.127 5.716 RESID 24 (N): HA 4.777 4.777 5.340 -0.563 RESID 24 (N): CA 52.511 52.511 51.970 0.541 RESID 24 (N): CB 39.746 39.746 40.132 -0.386 RESID 24 (N): H 9.391 9.391 8.397 0.994 RESID 25 (F): N 122.822 122.822 119.931 2.891 RESID 25 (F): HA 4.650 4.650 4.807 -0.157 RESID 25 (F): CA 57.123 57.123 56.029 1.094 RESID 25 (F): CB 39.059 39.059 42.641 -3.582 RESID 25 (F): H 8.059 8.059 8.242 -0.183 RESID 26 (K): N 119.114 119.114 119.632 -0.518 RESID 26 (K): HA 5.244 5.244 4.715 0.529 RESID 26 (K): CA 52.976 52.976 56.140 -3.164 RESID 26 (K): CB 34.661 34.661 35.587 -0.926 RESID 26 (K): H 9.255 9.255 8.609 0.646 RESID 27 (A): N 125.586 125.586 128.624 -3.038 RESID 27 (A): HA 5.263 5.263 5.191 0.072 RESID 27 (A): CA 48.817 48.817 51.129 -2.312 RESID 27 (A): CB 21.160 21.160 22.262 -1.102 RESID 27 (A): H 9.119 9.119 8.396 0.723 RESID 28 (T): N 120.628 120.628 115.151 5.477 RESID 28 (T): HA 4.843 4.843 4.656 0.187 RESID 28 (T): CA 60.566 60.566 60.681 -0.115 RESID 28 (T): CB 69.478 69.478 69.796 -0.318 RESID 28 (T): H 9.061 9.061 7.827 1.234 RESID 29 (G): N 115.787 115.787 113.721 2.066 RESID 29 (G): CA 44.316 44.316 44.459 -0.143 RESID 29 (G): H 9.663 9.663 8.598 1.065 RESID 30 (I): N 123.084 123.084 124.590 -1.506 RESID 30 (I): HA 4.781 4.781 4.471 0.310 RESID 30 (I): CA 59.388 59.388 59.786 -0.398 RESID 30 (I): CB 36.883 36.883 41.982 -5.099 RESID 30 (I): H 7.914 7.914 7.605 0.309 RESID 31 (F): N 125.209 125.209 120.348 4.861 RESID 31 (F): HA 5.370 5.370 5.187 0.183 RESID 31 (F): CA 56.487 56.487 55.639 0.848 RESID 31 (F): CB 41.153 41.153 40.651 0.502 RESID 31 (F): H 8.316 8.316 7.276 1.040 RESID 32 (T): N 113.843 113.843 114.252 -0.409 RESID 32 (T): HA 4.409 4.409 3.952 0.457 RESID 32 (T): CA 64.157 64.157 65.261 -1.104 RESID 32 (T): CB 68.540 68.540 68.570 -0.031 RESID 32 (T): H 9.335 9.335 8.726 0.609 RESID 33 (D): N 118.799 118.799 120.813 -2.014 RESID 33 (D): HA 4.622 4.622 4.731 -0.109 RESID 33 (D): CA 51.963 51.963 54.527 -2.564 RESID 33 (D): CB 38.494 38.494 41.262 -2.768 RESID 33 (D): H 7.689 7.689 8.372 -0.683 RESID 34 (N): N 112.999 112.999 116.797 -3.798 RESID 34 (N): HA 4.350 4.350 4.829 -0.479 RESID 34 (N): CA 54.346 54.346 53.485 0.861 RESID 34 (N): CB 36.490 36.490 40.448 -3.958 RESID 34 (N): H 8.370 8.370 8.219 0.151 RESID 35 (S): N 115.544 115.544 117.498 -1.954 RESID 35 (S): HA 4.410 4.410 4.107 0.303 RESID 35 (S): CA 57.882 57.882 59.321 -1.438 RESID 35 (S): CB 63.770 63.770 62.593 1.177 RESID 35 (S): H 7.990 7.990 8.467 -0.477 RESID 36 (N): N 116.055 116.055 121.989 -5.934 RESID 36 (N): CA 50.674 50.674 52.053 -1.379 RESID 36 (N): CB 41.799 41.799 42.548 -0.749 RESID 36 (N): H 8.518 8.518 7.384 1.134 RESID 37 (S): N 113.193 113.193 115.232 -2.039 RESID 37 (S): HA 4.719 4.719 4.439 0.280 RESID 37 (S): CA 56.801 56.801 58.172 -1.371 RESID 37 (S): CB 64.872 64.872 64.557 0.315 RESID 37 (S): H 8.667 8.667 8.474 0.193 RESID 38 (D): N 123.964 123.964 120.210 3.754 RESID 38 (D): HA 4.982 4.982 4.538 0.444 RESID 38 (D): CA 54.201 54.201 55.410 -1.210 RESID 38 (D): CB 39.929 39.929 40.540 -0.611 RESID 38 (D): H 8.849 8.849 8.733 0.116 RESID 39 (I): N 121.214 121.214 125.561 -4.347 RESID 39 (I): HA 4.876 4.876 4.220 0.656 RESID 39 (I): CA 59.707 59.707 62.907 -3.200 RESID 39 (I): CB 37.086 37.086 39.050 -1.964 RESID 39 (I): H 8.816 8.816 7.917 0.899 RESID 40 (T): N 122.861 122.861 118.070 4.791 RESID 40 (T): HA 4.289 4.289 4.124 0.165 RESID 40 (T): CB 68.527 68.527 68.792 -0.265 RESID 40 (T): H 8.679 8.679 7.964 0.715 RESID 41 (D): N 114.076 114.076 119.086 -5.010 RESID 41 (D): HA 3.697 3.697 4.532 -0.835 RESID 41 (D): CA 53.478 53.478 54.995 -1.517 RESID 41 (D): CB 38.718 38.718 41.045 -2.328 RESID 41 (D): H 8.539 8.539 8.506 0.033 RESID 42 (Q): N 117.086 117.086 117.968 -0.882 RESID 42 (Q): HA 4.146 4.146 4.023 0.123 RESID 42 (Q): CA 55.536 55.536 55.871 -0.335 RESID 42 (Q): CB 30.216 30.216 27.489 2.727 RESID 42 (Q): H 7.718 7.718 7.374 0.344 RESID 43 (V): N 109.916 109.916 122.404 -12.488 RESID 43 (V): HA 4.091 4.091 3.941 0.150 RESID 43 (V): CA 58.840 58.840 63.351 -4.511 RESID 43 (V): CB 31.273 31.273 32.174 -0.901 RESID 43 (V): H 6.902 6.902 8.440 -1.538 RESID 44 (T): N 116.270 116.270 126.071 -9.801 RESID 44 (T): HA 4.311 4.311 4.180 0.131 RESID 44 (T): CA 61.651 61.651 62.784 -1.133 RESID 44 (T): CB 68.890 68.890 69.163 -0.273 RESID 44 (T): H 8.787 8.787 7.970 0.817 RESID 45 (W): N 132.099 132.099 126.790 5.309 RESID 45 (W): HA 5.246 5.246 5.158 0.088 RESID 45 (W): CA 55.387 55.387 54.835 0.552 RESID 45 (W): CB 30.077 30.077 31.478 -1.401 RESID 45 (W): H 10.351 10.351 7.699 2.652 RESID 46 (D): N 121.897 121.897 122.483 -0.586 RESID 46 (D): HA 4.859 4.859 5.113 -0.254 RESID 46 (D): CA 52.797 52.797 53.666 -0.869 RESID 46 (D): CB 45.075 45.075 45.709 -0.634 RESID 46 (D): H 9.471 9.471 8.853 0.618 RESID 47 (S): N 113.805 113.805 116.626 -2.821 RESID 47 (S): HA 5.044 5.044 4.677 0.367 RESID 47 (S): CA 53.059 53.059 57.073 -4.014 RESID 47 (S): CB 64.880 64.880 65.044 -0.164 RESID 47 (S): H 8.502 8.502 8.440 0.062 RESID 48 (S): N 119.614 119.614 117.831 1.783 RESID 48 (S): HA 4.281 4.281 4.282 -0.001 RESID 48 (S): CA 59.404 59.404 60.165 -0.761 RESID 48 (S): CB 62.026 62.026 63.917 -1.891 RESID 48 (S): H 8.518 8.518 8.566 -0.048 RESID 49 (N): N 118.260 118.260 117.707 0.553 RESID 49 (N): HA 4.895 4.895 4.941 -0.046 RESID 49 (N): CA 52.841 52.841 52.800 0.041 RESID 49 (N): CB 37.720 37.720 37.765 -0.045 RESID 49 (N): H 7.816 7.816 8.575 -0.759 RESID 50 (T): N 119.289 119.289 111.528 7.761 RESID 50 (T): HA 4.567 4.567 4.504 0.063 RESID 50 (T): CA 62.137 62.137 62.620 -0.483 RESID 50 (T): CB 67.100 67.100 70.227 -3.127 RESID 50 (T): H 9.048 9.048 7.957 1.091 RESID 51 (D): N 118.825 118.825 120.480 -1.655 RESID 51 (D): HA 4.577 4.577 4.793 -0.216 RESID 51 (D): CA 54.690 54.690 54.398 0.292 RESID 51 (D): CB 39.658 39.658 42.567 -2.909 RESID 51 (D): H 8.251 8.251 8.326 -0.075 RESID 52 (I): N 118.410 118.410 119.596 -1.186 RESID 52 (I): HA 3.926 3.926 4.213 -0.287 RESID 52 (I): CA 61.681 61.681 61.734 -0.053 RESID 52 (I): CB 38.896 38.896 39.619 -0.723 RESID 52 (I): H 7.169 7.169 8.112 -0.943 RESID 53 (L): N 120.129 120.129 129.668 -9.539 RESID 53 (L): HA 5.022 5.022 4.889 0.133 RESID 53 (L): CA 53.281 53.281 54.774 -1.493 RESID 53 (L): CB 46.405 46.405 46.090 0.315 RESID 53 (L): H 7.876 7.876 8.500 -0.624 RESID 54 (S): N 122.249 122.249 121.040 1.209 RESID 54 (S): HA 4.954 4.954 4.841 0.113 RESID 54 (S): CA 54.724 54.724 57.394 -2.670 RESID 54 (S): CB 64.417 64.417 65.541 -1.124 RESID 54 (S): H 8.650 8.650 8.932 -0.282 RESID 55 (I): N 123.973 123.973 125.617 -1.644 RESID 55 (I): HA 4.902 4.902 4.385 0.517 RESID 55 (I): CA 58.868 58.868 59.922 -1.054 RESID 55 (I): CB 41.418 41.418 39.831 1.587 RESID 55 (I): H 9.081 9.081 8.511 0.570 RESID 56 (S): N 119.541 119.541 123.885 -4.344 RESID 56 (S): HA 4.384 4.384 3.612 0.772 RESID 56 (S): CA 56.626 56.626 56.450 0.176 RESID 56 (S): CB 63.106 63.106 66.343 -3.237 RESID 56 (S): H 7.905 7.905 8.672 -0.767 RESID 57 (N): N 124.208 124.208 124.484 -0.276 RESID 57 (N): HA 5.016 5.016 4.688 0.328 RESID 57 (N): CA 52.469 52.469 52.705 -0.236 RESID 57 (N): CB 40.090 40.090 38.808 1.282 RESID 57 (N): H 8.945 8.945 8.354 0.591 RESID 58 (A): N 124.301 124.301 126.285 -1.984 RESID 58 (A): HA 4.134 4.134 4.085 0.049 RESID 58 (A): CA 51.287 51.287 52.285 -0.998 RESID 58 (A): CB 18.354 18.354 19.400 -1.046 RESID 58 (A): H 8.150 8.150 7.694 0.456 RESID 59 (S): N 113.293 113.293 113.590 -0.297 RESID 59 (S): HA 4.706 4.706 4.238 0.468 RESID 59 (S): CA 60.003 60.003 59.834 0.169 RESID 59 (S): CB 62.574 62.574 63.621 -1.047 RESID 59 (S): H 8.377 8.377 8.369 0.008 RESID 60 (D): N 116.272 116.272 120.634 -4.362 RESID 60 (D): HA 4.671 4.671 4.505 0.166 RESID 60 (D): CA 52.759 52.759 57.088 -4.329 RESID 60 (D): CB 39.712 39.712 41.406 -1.694 RESID 60 (D): H 8.310 8.310 8.362 -0.052 RESID 61 (S): N 112.651 112.651 109.229 3.422 RESID 61 (S): HA 4.630 4.630 4.354 0.276 RESID 61 (S): CA 56.180 56.180 58.258 -2.078 RESID 61 (S): CB 61.843 61.843 63.800 -1.956 RESID 61 (S): H 7.588 7.588 7.559 0.029 RESID 62 (H): N 119.790 119.790 119.903 -0.113 RESID 62 (H): HA 4.046 4.046 4.606 -0.560 RESID 62 (H): CA 56.919 56.919 56.157 0.761 RESID 62 (H): CB 27.524 27.524 29.997 -2.473 RESID 62 (H): H 8.030 8.030 8.174 -0.144 RESID 63 (G): N 113.297 113.297 107.892 5.405 RESID 63 (G): CA 43.653 43.653 43.614 0.039 RESID 63 (G): H 8.733 8.733 8.478 0.255 RESID 64 (L): N 120.663 120.663 120.236 0.427 RESID 64 (L): HA 4.386 4.386 5.377 -0.991 RESID 64 (L): CA 54.893 54.893 52.900 1.993 RESID 64 (L): CB 41.463 41.463 43.002 -1.539 RESID 64 (L): H 7.680 7.680 8.519 -0.839 RESID 65 (A): N 108.347 108.347 126.395 -18.048 RESID 65 (A): HA 5.402 5.402 4.574 0.828 RESID 65 (A): CA 49.267 49.267 50.325 -1.058 RESID 65 (A): CB 21.555 21.555 20.630 0.925 RESID 65 (A): H 9.874 9.874 8.602 1.272 RESID 66 (S): N 115.950 115.950 120.756 -4.806 RESID 66 (S): HA 4.906 4.906 5.592 -0.686 RESID 66 (S): CA 56.645 56.645 55.978 0.667 RESID 66 (S): CB 63.823 63.823 64.351 -0.528 RESID 66 (S): H 8.938 8.938 8.641 0.297 RESID 67 (T): N 113.595 113.595 118.482 -4.887 RESID 67 (T): HA 4.649 4.649 4.719 -0.070 RESID 67 (T): CA 59.216 59.216 60.386 -1.170 RESID 67 (T): CB 69.006 69.006 71.694 -2.688 RESID 67 (T): H 8.257 8.257 8.425 -0.168 RESID 68 (L): N 124.152 124.152 122.662 1.490 RESID 68 (L): HA 4.362 4.362 4.688 -0.326 RESID 68 (L): CA 55.112 55.112 55.555 -0.443 RESID 68 (L): CB 42.915 42.915 44.022 -1.107 RESID 68 (L): H 8.616 8.616 8.068 0.548 RESID 69 (N): N 115.820 115.820 117.033 -1.213 RESID 69 (N): HA 4.660 4.660 4.888 -0.228 RESID 69 (N): CA 51.456 51.456 51.896 -0.440 RESID 69 (N): CB 42.306 42.306 40.793 1.513 RESID 69 (N): H 7.965 7.965 7.768 0.197 RESID 70 (Q): N 114.562 114.562 116.404 -1.842 RESID 70 (Q): HA 3.926 3.926 4.549 -0.623 RESID 70 (Q): CA 55.237 55.237 54.675 0.562 RESID 70 (Q): CB 29.006 29.006 29.141 -0.135 RESID 70 (Q): H 8.287 8.287 8.618 -0.331 RESID 71 (G): N 108.005 108.005 113.143 -5.138 RESID 71 (G): CA 43.686 43.686 45.547 -1.861 RESID 71 (G): H 8.520 8.520 8.502 0.018 RESID 72 (N): N 117.787 117.787 121.615 -3.828 RESID 72 (N): HA 5.473 5.473 5.061 0.412 RESID 72 (N): CA 51.691 51.691 52.156 -0.465 RESID 72 (N): CB 39.896 39.896 41.505 -1.609 RESID 72 (N): H 8.420 8.420 8.220 0.200 RESID 73 (V): N 115.846 115.846 113.989 1.857 RESID 73 (V): HA 4.527 4.527 4.593 -0.066 RESID 73 (V): CA 58.975 58.975 59.752 -0.777 RESID 73 (V): CB 35.179 35.179 35.142 0.037 RESID 73 (V): H 8.990 8.990 8.944 0.046 RESID 74 (K): N 123.195 123.195 124.362 -1.167 RESID 74 (K): HA 5.154 5.154 4.761 0.393 RESID 74 (K): CA 53.881 53.881 53.868 0.013 RESID 74 (K): CB 33.597 33.597 32.706 0.891 RESID 74 (K): H 8.715 8.715 8.027 0.688 RESID 75 (V): N 129.521 129.521 126.950 2.571 RESID 75 (V): HA 4.543 4.543 4.577 -0.034 RESID 75 (V): CA 60.816 60.816 61.665 -0.849 RESID 75 (V): CB 32.483 32.483 32.816 -0.333 RESID 75 (V): H 8.975 8.975 8.269 0.706 RESID 76 (T): N 120.544 120.544 117.561 2.983 RESID 76 (T): HA 5.067 5.067 4.774 0.293 RESID 76 (T): CA 59.783 59.783 59.931 -0.148 RESID 76 (T): CB 70.733 70.733 71.524 -0.791 RESID 76 (T): H 8.650 8.650 8.596 0.054 RESID 77 (A): N 126.453 126.453 125.532 0.921 RESID 77 (A): HA 4.380 4.380 5.290 -0.910 RESID 77 (A): CA 48.430 48.430 51.630 -3.200 RESID 77 (A): CB 20.544 20.544 22.785 -2.241 RESID 77 (A): H 8.674 8.674 8.663 0.011 RESID 78 (S): N 113.566 113.566 117.447 -3.881 RESID 78 (S): HA 5.377 5.377 4.946 0.431 RESID 78 (S): CA 56.077 56.077 57.613 -1.536 RESID 78 (S): CB 65.730 65.730 66.322 -0.592 RESID 78 (S): H 8.116 8.116 8.287 -0.171 RESID 79 (I): N 121.070 121.070 123.360 -2.290 RESID 79 (I): HA 4.148 4.148 4.423 -0.275 RESID 79 (I): CA 61.124 61.124 60.367 0.757 RESID 79 (I): CB 38.809 38.809 40.326 -1.517 RESID 79 (I): H 8.446 8.446 7.823 0.623 RESID 80 (G): N 117.155 117.155 115.527 1.628 RESID 80 (G): CA 46.006 46.006 46.168 -0.162 RESID 80 (G): H 8.899 8.899 8.663 0.236 RESID 81 (G): N 110.715 110.715 111.774 -1.059 RESID 81 (G): CA 44.378 44.378 44.540 -0.162 RESID 81 (G): H 8.742 8.742 8.225 0.517 RESID 82 (I): N 124.113 124.113 121.119 2.994 RESID 82 (I): HA 4.202 4.202 3.982 0.220 RESID 82 (I): CA 59.033 59.033 62.731 -3.698 RESID 82 (I): CB 36.777 36.777 38.451 -1.674 RESID 82 (I): H 8.188 8.188 8.278 -0.090 RESID 83 (Q): N 122.453 122.453 121.893 0.560 RESID 83 (Q): HA 5.396 5.396 4.480 0.916 RESID 83 (Q): CA 53.020 53.020 54.540 -1.520 RESID 83 (Q): CB 32.515 32.515 32.537 -0.022 RESID 83 (Q): H 8.423 8.423 8.158 0.265 RESID 84 (G): N 111.436 111.436 108.443 2.993 RESID 84 (G): CA 43.698 43.698 44.429 -0.731 RESID 84 (G): H 8.931 8.931 8.226 0.705 RESID 85 (S): N 113.877 113.877 113.423 0.454 RESID 85 (S): HA 5.843 5.843 4.765 1.078 RESID 85 (S): CA 56.264 56.264 57.222 -0.958 RESID 85 (S): CB 66.946 66.946 66.369 0.577 RESID 85 (S): H 8.710 8.710 8.286 0.424 RESID 86 (T): N 115.389 115.389 115.513 -0.124 RESID 86 (T): HA 4.772 4.772 4.541 0.231 RESID 86 (T): CA 60.313 60.313 60.721 -0.409 RESID 86 (T): CB 69.852 69.852 71.915 -2.063 RESID 86 (T): H 8.854 8.854 9.037 -0.183 RESID 87 (D): N 124.622 124.622 125.059 -0.437 RESID 87 (D): HA 5.438 5.438 4.917 0.521 RESID 87 (D): CA 53.796 53.796 53.392 0.404 RESID 87 (D): CB 42.010 42.010 42.068 -0.058 RESID 87 (D): H 7.953 7.953 8.525 -0.572 RESID 88 (F): N 123.577 123.577 125.851 -2.274 RESID 88 (F): HA 4.933 4.933 5.101 -0.168 RESID 88 (F): CA 56.968 56.968 56.832 0.136 RESID 88 (F): CB 42.884 42.884 42.526 0.358 RESID 88 (F): H 9.094 9.094 8.515 0.579 RESID 89 (K): N 126.966 126.966 125.539 1.427 RESID 89 (K): HA 5.037 5.037 4.813 0.224 RESID 89 (K): CA 53.889 53.889 55.289 -1.401 RESID 89 (K): CB 34.669 34.669 35.296 -0.627 RESID 89 (K): H 7.269 7.269 8.234 -0.965 RESID 90 (V): N 126.146 126.146 128.644 -2.498 RESID 90 (V): HA 5.008 5.008 4.953 0.055 RESID 90 (V): CA 59.547 59.547 61.025 -1.478 RESID 90 (V): CB 30.948 30.948 32.624 -1.676 RESID 90 (V): H 9.086 9.086 8.513 0.573 RESID 91 (T): N 120.506 120.506 117.016 3.490 RESID 91 (T): HA 4.568 4.568 4.668 -0.100 RESID 91 (T): CA 59.348 59.348 59.863 -0.515 RESID 91 (T): CB 68.970 68.970 71.408 -2.438 RESID 91 (T): H 8.757 8.757 8.234 0.523 N HA C CA CB H RESID 3 (A): 1.811 -0.179 ----- -0.499 -2.724 0.806 RESID 4 (A): 0.829 -0.065 ----- -1.651 0.313 -0.137 RESID 5 (L): -2.018 -1.228 ----- 0.632 -3.062 0.283 RESID 6 (V): 1.183 -0.115 ----- -0.681 1.306 0.998 RESID 7 (S): -13.464 -0.321 ----- -1.223 -0.191 -0.580 RESID 8 (I): -8.846 -0.090 ----- -0.688 1.363 -0.343 RESID 9 (S): -4.310 0.029 ----- -1.912 0.244 0.812 RESID 10 (V): 1.155 0.224 ----- 0.187 -0.898 0.277 RESID 11 (S): -2.376 ----- ----- ----- 1.906 0.870 RESID 12 (P): ----- 0.717 ----- -1.531 2.164 ----- RESID 13 (T): -1.022 0.314 ----- -0.346 0.133 0.605 RESID 14 (N): -0.318 -0.209 ----- 0.331 -1.702 -0.036 RESID 15 (S): -5.214 -0.037 ----- -1.800 -1.832 0.776 RESID 16 (T): 0.741 0.359 ----- -2.427 0.056 -0.226 RESID 17 (V): -0.852 -0.047 ----- 0.198 -0.457 -0.752 RESID 18 (A): -2.070 -0.227 ----- -1.186 -0.632 -0.518 RESID 19 (K): -1.962 -0.546 ----- 0.895 -0.544 -0.424 RESID 20 (G): 6.052 ----- ----- -1.470 ----- 0.215 RESID 21 (L): -0.328 0.034 ----- -0.982 -5.120 0.163 RESID 22 (Q): -1.138 -0.162 ----- -0.857 -0.277 -0.145 RESID 23 (E): -4.848 -0.070 ----- -1.690 -0.804 -0.495 RESID 24 (N): 5.716 -0.563 ----- 0.541 -0.386 0.994 RESID 25 (F): 2.891 -0.157 ----- 1.094 -3.582 -0.183 RESID 26 (K): -0.518 0.529 ----- -3.164 -0.926 0.646 RESID 27 (A): -3.038 0.072 ----- -2.312 -1.102 0.723 RESID 28 (T): 5.477 0.187 ----- -0.115 -0.318 1.234 RESID 29 (G): 2.066 ----- ----- -0.143 ----- 1.065 RESID 30 (I): -1.506 0.310 ----- -0.398 -5.099 0.309 RESID 31 (F): 4.861 0.183 ----- 0.848 0.502 1.040 RESID 32 (T): -0.409 0.457 ----- -1.104 -0.031 0.609 RESID 33 (D): -2.014 -0.109 ----- -2.564 -2.768 -0.683 RESID 34 (N): -3.798 -0.479 ----- 0.861 -3.958 0.151 RESID 35 (S): -1.954 0.303 ----- -1.438 1.177 -0.477 RESID 36 (N): -5.934 ----- ----- -1.379 -0.749 1.134 RESID 37 (S): -2.039 0.280 ----- -1.371 0.315 0.193 RESID 38 (D): 3.754 0.444 ----- -1.210 -0.611 0.116 RESID 39 (I): -4.347 0.656 ----- -3.200 -1.964 0.899 RESID 40 (T): 4.791 0.165 ----- ----- -0.265 0.715 RESID 41 (D): -5.010 -0.835 ----- -1.517 -2.328 0.033 RESID 42 (Q): -0.882 0.123 ----- -0.335 2.727 0.344 RESID 43 (V): -12.488 0.150 ----- -4.511 -0.901 -1.538 RESID 44 (T): -9.801 0.131 ----- -1.133 -0.273 0.817 RESID 45 (W): 5.309 0.088 ----- 0.552 -1.401 2.652 RESID 46 (D): -0.586 -0.254 ----- -0.869 -0.634 0.618 RESID 47 (S): -2.821 0.367 ----- -4.014 -0.164 0.062 RESID 48 (S): 1.783 -0.001 ----- -0.761 -1.891 -0.048 RESID 49 (N): 0.553 -0.046 ----- 0.041 -0.045 -0.759 RESID 50 (T): 7.761 0.063 ----- -0.483 -3.127 1.091 RESID 51 (D): -1.655 -0.216 ----- 0.292 -2.909 -0.075 RESID 52 (I): -1.186 -0.287 ----- -0.053 -0.723 -0.943 RESID 53 (L): -9.539 0.133 ----- -1.493 0.315 -0.624 RESID 54 (S): 1.209 0.113 ----- -2.670 -1.124 -0.282 RESID 55 (I): -1.644 0.517 ----- -1.054 1.587 0.570 RESID 56 (S): -4.344 0.772 ----- 0.176 -3.237 -0.767 RESID 57 (N): -0.276 0.328 ----- -0.236 1.282 0.591 RESID 58 (A): -1.984 0.049 ----- -0.998 -1.046 0.456 RESID 59 (S): -0.297 0.468 ----- 0.169 -1.047 0.008 RESID 60 (D): -4.362 0.166 ----- -4.329 -1.694 -0.052 RESID 61 (S): 3.422 0.276 ----- -2.078 -1.956 0.029 RESID 62 (H): -0.113 -0.560 ----- 0.761 -2.473 -0.144 RESID 63 (G): 5.405 ----- ----- 0.039 ----- 0.255 RESID 64 (L): 0.427 -0.991 ----- 1.993 -1.539 -0.839 RESID 65 (A): -18.048 0.828 ----- -1.058 0.925 1.272 RESID 66 (S): -4.806 -0.686 ----- 0.667 -0.528 0.297 RESID 67 (T): -4.887 -0.070 ----- -1.170 -2.688 -0.168 RESID 68 (L): 1.490 -0.326 ----- -0.443 -1.107 0.548 RESID 69 (N): -1.213 -0.228 ----- -0.440 1.513 0.197 RESID 70 (Q): -1.842 -0.623 ----- 0.562 -0.135 -0.331 RESID 71 (G): -5.138 ----- ----- -1.861 ----- 0.018 RESID 72 (N): -3.828 0.412 ----- -0.465 -1.609 0.200 RESID 73 (V): 1.857 -0.066 ----- -0.777 0.037 0.046 RESID 74 (K): -1.167 0.393 ----- 0.013 0.891 0.688 RESID 75 (V): 2.571 -0.034 ----- -0.849 -0.333 0.706 RESID 76 (T): 2.983 0.293 ----- -0.148 -0.791 0.054 RESID 77 (A): 0.921 -0.910 ----- -3.200 -2.241 0.011 RESID 78 (S): -3.881 0.431 ----- -1.536 -0.592 -0.171 RESID 79 (I): -2.290 -0.275 ----- 0.757 -1.517 0.623 RESID 80 (G): 1.628 ----- ----- -0.162 ----- 0.236 RESID 81 (G): -1.059 ----- ----- -0.162 ----- 0.517 RESID 82 (I): 2.994 0.220 ----- -3.698 -1.674 -0.090 RESID 83 (Q): 0.560 0.916 ----- -1.520 -0.022 0.265 RESID 84 (G): 2.993 ----- ----- -0.731 ----- 0.705 RESID 85 (S): 0.454 1.078 ----- -0.958 0.577 0.424 RESID 86 (T): -0.124 0.231 ----- -0.409 -2.063 -0.183 RESID 87 (D): -0.437 0.521 ----- 0.404 -0.058 -0.572 RESID 88 (F): -2.274 -0.168 ----- 0.136 0.358 0.579 RESID 89 (K): 1.427 0.224 ----- -1.401 -0.627 -0.965 RESID 90 (V): -2.498 0.055 ----- -1.478 -1.676 0.573 RESID 91 (T): 3.490 -0.100 ----- -0.515 -2.438 0.523 DATA CS_STAT_INFO N RMS: 4.386 ppm Count: 88 Average Difference: 1.071 +/- 4.278 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 94 Average Difference: -0.007 +/- 0.473 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: 1.518 ppm Count: 88 Average Difference: 0.870 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 83 Average Difference: 0.844 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 88 Average Difference: -0.206 +/- 0.632 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.806 -0.535 RESID 2 (P): CA 61.221 61.221 62.950 -1.728 RESID 2 (P): CB 31.416 31.416 32.972 -1.556 RESID 3 (A): N 123.801 123.801 121.850 1.951 RESID 3 (A): HA 4.206 4.206 4.516 -0.310 RESID 3 (A): CA 51.395 51.395 51.048 0.346 RESID 3 (A): CB 18.840 18.840 21.887 -3.047 RESID 3 (A): H 8.647 8.647 8.217 0.430 RESID 4 (A): N 124.058 124.058 121.802 2.256 RESID 4 (A): HA 4.679 4.679 5.193 -0.514 RESID 4 (A): CA 50.022 50.022 50.493 -0.471 RESID 4 (A): CB 19.897 19.897 21.231 -1.334 RESID 4 (A): H 8.239 8.239 8.070 0.169 RESID 5 (L): N 124.019 124.019 121.797 2.222 RESID 5 (L): HA 3.372 3.372 3.476 -0.104 RESID 5 (L): CA 55.008 55.008 54.908 0.100 RESID 5 (L): CB 41.242 41.242 41.980 -0.738 RESID 5 (L): H 8.560 8.560 8.083 0.477 RESID 6 (V): N 123.358 123.358 121.308 2.050 RESID 6 (V): HA 4.101 4.101 4.282 -0.181 RESID 6 (V): CA 62.340 62.340 62.746 -0.406 RESID 6 (V): CB 32.948 32.948 33.290 -0.342 RESID 6 (V): H 9.119 9.119 8.353 0.766 RESID 7 (S): N 112.139 112.139 111.101 1.038 RESID 7 (S): HA 4.445 4.445 4.822 -0.377 RESID 7 (S): CA 56.349 56.349 58.165 -1.816 RESID 7 (S): CB 64.361 64.361 66.002 -1.641 RESID 7 (S): H 7.680 7.680 7.784 -0.104 RESID 8 (I): N 118.677 118.677 121.369 -2.692 RESID 8 (I): HA 4.681 4.681 4.606 0.075 RESID 8 (I): CA 59.146 59.146 58.670 0.475 RESID 8 (I): CB 41.674 41.674 40.525 1.149 RESID 8 (I): H 8.354 8.354 8.848 -0.494 RESID 9 (S): N 121.319 121.319 121.076 0.243 RESID 9 (S): HA 4.859 4.859 4.636 0.223 RESID 9 (S): CA 55.381 55.381 57.353 -1.972 RESID 9 (S): CB 64.243 64.243 64.013 0.230 RESID 9 (S): H 9.028 9.028 8.728 0.300 RESID 10 (V): N 127.508 127.508 126.416 1.092 RESID 10 (V): HA 5.051 5.051 4.659 0.392 RESID 10 (V): CA 60.912 60.912 60.009 0.903 RESID 10 (V): CB 33.387 33.387 33.869 -0.482 RESID 10 (V): H 8.911 8.911 8.639 0.272 RESID 11 (S): N 121.861 121.861 123.766 -1.905 RESID 11 (S): CB 64.373 64.373 63.319 1.054 RESID 11 (S): H 9.205 9.205 8.241 0.964 RESID 12 (P): HA 4.710 4.710 4.218 0.492 RESID 12 (P): CA 60.899 60.899 62.272 -1.373 RESID 12 (P): CB 34.089 34.089 32.537 1.552 RESID 13 (T): N 116.138 116.138 116.676 -0.538 RESID 13 (T): HA 4.766 4.766 4.416 0.350 RESID 13 (T): CA 60.153 60.153 60.993 -0.840 RESID 13 (T): CB 69.426 69.426 70.356 -0.930 RESID 13 (T): H 8.679 8.679 8.068 0.611 RESID 14 (N): N 124.457 124.457 126.100 -1.643 RESID 14 (N): HA 4.697 4.697 4.945 -0.248 RESID 14 (N): CA 53.128 53.128 53.135 -0.007 RESID 14 (N): CB 36.593 36.593 39.732 -3.139 RESID 14 (N): H 8.710 8.710 8.777 -0.067 RESID 15 (S): N 113.672 113.672 118.524 -4.852 RESID 15 (S): HA 4.651 4.651 4.693 -0.042 RESID 15 (S): CA 55.644 55.644 57.541 -1.897 RESID 15 (S): CB 63.953 63.953 64.946 -0.993 RESID 15 (S): H 9.127 9.127 9.059 0.068 RESID 16 (T): N 113.578 113.578 113.582 -0.004 RESID 16 (T): HA 4.975 4.975 4.842 0.133 RESID 16 (T): CA 58.445 58.445 61.185 -2.740 RESID 16 (T): CB 70.534 70.534 70.238 0.296 RESID 16 (T): H 7.962 7.962 8.287 -0.325 RESID 17 (V): N 121.480 121.480 123.359 -1.879 RESID 17 (V): HA 4.322 4.322 4.397 -0.075 RESID 17 (V): CA 59.937 59.937 60.607 -0.670 RESID 17 (V): CB 35.404 35.404 36.329 -0.925 RESID 17 (V): H 7.969 7.969 8.891 -0.922 RESID 18 (A): N 126.013 126.013 126.201 -0.188 RESID 18 (A): HA 4.175 4.175 4.293 -0.118 RESID 18 (A): CA 50.963 50.963 51.664 -0.701 RESID 18 (A): CB 18.922 18.922 19.497 -0.575 RESID 18 (A): H 7.756 7.756 8.373 -0.617 RESID 19 (K): N 119.740 119.740 125.006 -5.266 RESID 19 (K): HA 3.489 3.489 3.980 -0.491 RESID 19 (K): CA 57.772 57.772 57.441 0.331 RESID 19 (K): CB 31.602 31.602 32.941 -1.339 RESID 19 (K): H 7.892 7.892 8.526 -0.634 RESID 20 (G): N 116.706 116.706 112.233 4.473 RESID 20 (G): CA 43.763 43.763 45.375 -1.612 RESID 20 (G): H 8.615 8.615 8.766 -0.151 RESID 21 (L): N 123.004 123.004 122.181 0.823 RESID 21 (L): HA 4.590 4.590 4.666 -0.076 RESID 21 (L): CA 53.365 53.365 53.861 -0.496 RESID 21 (L): CB 40.962 40.962 46.475 -5.513 RESID 21 (L): H 8.013 8.013 7.616 0.397 RESID 22 (Q): N 117.502 117.502 118.920 -1.418 RESID 22 (Q): HA 5.126 5.126 5.271 -0.145 RESID 22 (Q): CA 53.669 53.669 54.259 -0.590 RESID 22 (Q): CB 30.914 30.914 31.215 -0.301 RESID 22 (Q): H 8.223 8.223 8.285 -0.062 RESID 23 (E): N 118.123 118.123 123.950 -5.827 RESID 23 (E): HA 4.562 4.562 4.663 -0.101 RESID 23 (E): CA 52.867 52.867 54.910 -2.043 RESID 23 (E): CB 32.874 32.874 33.284 -0.410 RESID 23 (E): H 8.188 8.188 8.748 -0.560 RESID 24 (N): N 125.843 125.843 122.201 3.642 RESID 24 (N): HA 4.777 4.777 5.076 -0.299 RESID 24 (N): CA 52.511 52.511 52.818 -0.307 RESID 24 (N): CB 39.746 39.746 39.227 0.519 RESID 24 (N): H 9.391 9.391 8.679 0.712 RESID 25 (F): N 122.822 122.822 122.696 0.126 RESID 25 (F): HA 4.650 4.650 4.597 0.053 RESID 25 (F): CA 57.123 57.123 57.349 -0.226 RESID 25 (F): CB 39.059 39.059 41.414 -2.355 RESID 25 (F): H 8.059 8.059 8.451 -0.392 RESID 26 (K): N 119.114 119.114 120.044 -0.930 RESID 26 (K): HA 5.244 5.244 4.612 0.632 RESID 26 (K): CA 52.976 52.976 55.310 -2.334 RESID 26 (K): CB 34.661 34.661 34.973 -0.312 RESID 26 (K): H 9.255 9.255 7.987 1.268 RESID 27 (A): N 125.586 125.586 128.750 -3.164 RESID 27 (A): HA 5.263 5.263 5.261 0.002 RESID 27 (A): CA 48.817 48.817 51.377 -2.560 RESID 27 (A): CB 21.160 21.160 21.716 -0.556 RESID 27 (A): H 9.119 9.119 8.885 0.234 RESID 28 (T): N 120.628 120.628 119.013 1.615 RESID 28 (T): HA 4.843 4.843 4.597 0.246 RESID 28 (T): CA 60.566 60.566 60.794 -0.227 RESID 28 (T): CB 69.478 69.478 70.100 -0.622 RESID 28 (T): H 9.061 9.061 8.355 0.706 RESID 29 (G): N 115.787 115.787 112.997 2.790 RESID 29 (G): CA 44.316 44.316 44.020 0.296 RESID 29 (G): H 9.663 9.663 8.548 1.115 RESID 30 (I): N 123.084 123.084 121.768 1.316 RESID 30 (I): HA 4.781 4.781 4.339 0.442 RESID 30 (I): CA 59.388 59.388 60.043 -0.655 RESID 30 (I): CB 36.883 36.883 39.273 -2.390 RESID 30 (I): H 7.914 7.914 7.686 0.228 RESID 31 (F): N 125.209 125.209 123.712 1.497 RESID 31 (F): HA 5.370 5.370 4.999 0.371 RESID 31 (F): CA 56.487 56.487 55.993 0.494 RESID 31 (F): CB 41.153 41.153 41.452 -0.299 RESID 31 (F): H 8.316 8.316 8.306 0.010 RESID 32 (T): N 113.843 113.843 116.957 -3.114 RESID 32 (T): HA 4.409 4.409 4.134 0.275 RESID 32 (T): CA 64.157 64.157 65.116 -0.959 RESID 32 (T): CB 68.540 68.540 68.732 -0.192 RESID 32 (T): H 9.335 9.335 8.915 0.420 RESID 33 (D): N 118.799 118.799 119.404 -0.605 RESID 33 (D): HA 4.622 4.622 4.646 -0.024 RESID 33 (D): CA 51.963 51.963 53.904 -1.941 RESID 33 (D): CB 38.494 38.494 40.328 -1.834 RESID 33 (D): H 7.689 7.689 8.257 -0.568 RESID 34 (N): N 112.999 112.999 114.914 -1.915 RESID 34 (N): HA 4.350 4.350 4.311 0.039 RESID 34 (N): CA 54.346 54.346 54.633 -0.287 RESID 34 (N): CB 36.490 36.490 36.942 -0.452 RESID 34 (N): H 8.370 8.370 8.116 0.254 RESID 35 (S): N 115.544 115.544 114.732 0.812 RESID 35 (S): HA 4.410 4.410 4.648 -0.238 RESID 35 (S): CA 57.882 57.882 57.636 0.246 RESID 35 (S): CB 63.770 63.770 63.583 0.187 RESID 35 (S): H 7.990 7.990 8.430 -0.440 RESID 36 (N): N 116.055 116.055 121.369 -5.314 RESID 36 (N): CA 50.674 50.674 52.810 -2.136 RESID 36 (N): CB 41.799 41.799 39.308 2.491 RESID 36 (N): H 8.518 8.518 8.223 0.295 RESID 37 (S): N 113.193 113.193 115.277 -2.084 RESID 37 (S): HA 4.719 4.719 4.738 -0.019 RESID 37 (S): CA 56.801 56.801 57.171 -0.370 RESID 37 (S): CB 64.872 64.872 65.518 -0.646 RESID 37 (S): H 8.667 8.667 8.641 0.026 RESID 38 (D): N 123.964 123.964 120.644 3.320 RESID 38 (D): HA 4.982 4.982 4.731 0.251 RESID 38 (D): CA 54.201 54.201 53.719 0.482 RESID 38 (D): CB 39.929 39.929 40.775 -0.846 RESID 38 (D): H 8.849 8.849 8.589 0.260 RESID 39 (I): N 121.214 121.214 116.553 4.661 RESID 39 (I): HA 4.876 4.876 3.854 1.022 RESID 39 (I): CA 59.707 59.707 61.922 -2.215 RESID 39 (I): CB 37.086 37.086 35.817 1.269 RESID 39 (I): H 8.816 8.816 8.709 0.107 RESID 40 (T): N 122.861 122.861 115.408 7.453 RESID 40 (T): HA 4.289 4.289 4.087 0.202 RESID 40 (T): CB 68.527 68.527 68.885 -0.358 RESID 40 (T): H 8.679 8.679 8.292 0.387 RESID 41 (D): N 114.076 114.076 119.858 -5.782 RESID 41 (D): HA 3.697 3.697 4.831 -1.134 RESID 41 (D): CA 53.478 53.478 53.663 -0.184 RESID 41 (D): CB 38.718 38.718 40.737 -2.019 RESID 41 (D): H 8.539 8.539 8.057 0.482 RESID 42 (Q): N 117.086 117.086 116.221 0.865 RESID 42 (Q): HA 4.146 4.146 3.930 0.216 RESID 42 (Q): CA 55.536 55.536 57.961 -2.425 RESID 42 (Q): CB 30.216 30.216 28.463 1.752 RESID 42 (Q): H 7.718 7.718 8.093 -0.375 RESID 43 (V): N 109.916 109.916 116.807 -6.891 RESID 43 (V): HA 4.091 4.091 3.727 0.364 RESID 43 (V): CA 58.840 58.840 64.342 -5.502 RESID 43 (V): CB 31.273 31.273 31.421 -0.148 RESID 43 (V): H 6.902 6.902 7.905 -1.003 RESID 44 (T): N 116.270 116.270 121.728 -5.458 RESID 44 (T): HA 4.311 4.311 4.396 -0.085 RESID 44 (T): CA 61.651 61.651 62.409 -0.758 RESID 44 (T): CB 68.890 68.890 69.240 -0.350 RESID 44 (T): H 8.787 8.787 8.014 0.773 RESID 45 (W): N 132.099 132.099 123.793 8.306 RESID 45 (W): HA 5.246 5.246 5.458 -0.212 RESID 45 (W): CA 55.387 55.387 54.765 0.622 RESID 45 (W): CB 30.077 30.077 31.551 -1.474 RESID 45 (W): H 10.351 10.351 7.847 2.504 RESID 46 (D): N 121.897 121.897 120.051 1.846 RESID 46 (D): HA 4.859 4.859 5.162 -0.303 RESID 46 (D): CA 52.797 52.797 54.072 -1.275 RESID 46 (D): CB 45.075 45.075 44.838 0.237 RESID 46 (D): H 9.471 9.471 8.449 1.022 RESID 47 (S): N 113.805 113.805 117.695 -3.890 RESID 47 (S): HA 5.044 5.044 5.041 0.003 RESID 47 (S): CA 53.059 53.059 56.433 -3.374 RESID 47 (S): CB 64.880 64.880 65.720 -0.840 RESID 47 (S): H 8.502 8.502 8.550 -0.048 RESID 48 (S): N 119.614 119.614 118.051 1.563 RESID 48 (S): HA 4.281 4.281 4.342 -0.061 RESID 48 (S): CA 59.404 59.404 59.156 0.248 RESID 48 (S): CB 62.026 62.026 63.981 -1.955 RESID 48 (S): H 8.518 8.518 8.361 0.157 RESID 49 (N): N 118.260 118.260 119.822 -1.562 RESID 49 (N): HA 4.895 4.895 4.978 -0.083 RESID 49 (N): CA 52.841 52.841 52.814 0.027 RESID 49 (N): CB 37.720 37.720 38.848 -1.128 RESID 49 (N): H 7.816 7.816 8.628 -0.812 RESID 50 (T): N 119.289 119.289 115.000 4.289 RESID 50 (T): HA 4.567 4.567 4.028 0.539 RESID 50 (T): CA 62.137 62.137 65.459 -3.322 RESID 50 (T): CB 67.100 67.100 69.062 -1.962 RESID 50 (T): H 9.048 9.048 7.731 1.317 RESID 51 (D): N 118.825 118.825 118.609 0.216 RESID 51 (D): HA 4.577 4.577 4.740 -0.163 RESID 51 (D): CA 54.690 54.690 54.930 -0.240 RESID 51 (D): CB 39.658 39.658 42.329 -2.671 RESID 51 (D): H 8.251 8.251 8.327 -0.076 RESID 52 (I): N 118.410 118.410 117.639 0.771 RESID 52 (I): HA 3.926 3.926 4.270 -0.344 RESID 52 (I): CA 61.681 61.681 61.425 0.256 RESID 52 (I): CB 38.896 38.896 39.434 -0.538 RESID 52 (I): H 7.169 7.169 7.748 -0.579 RESID 53 (L): N 120.129 120.129 129.340 -9.211 RESID 53 (L): HA 5.022 5.022 4.886 0.136 RESID 53 (L): CA 53.281 53.281 53.610 -0.329 RESID 53 (L): CB 46.405 46.405 43.903 2.502 RESID 53 (L): H 7.876 7.876 8.369 -0.493 RESID 54 (S): N 122.249 122.249 120.648 1.601 RESID 54 (S): HA 4.954 4.954 4.739 0.214 RESID 54 (S): CA 54.724 54.724 57.398 -2.675 RESID 54 (S): CB 64.417 64.417 64.981 -0.563 RESID 54 (S): H 8.650 8.650 8.878 -0.228 RESID 55 (I): N 123.973 123.973 125.696 -1.723 RESID 55 (I): HA 4.902 4.902 4.353 0.549 RESID 55 (I): CA 58.868 58.868 60.392 -1.524 RESID 55 (I): CB 41.418 41.418 41.364 0.054 RESID 55 (I): H 9.081 9.081 8.298 0.783 RESID 56 (S): N 119.541 119.541 122.020 -2.479 RESID 56 (S): HA 4.384 4.384 4.290 0.094 RESID 56 (S): CA 56.626 56.626 56.840 -0.214 RESID 56 (S): CB 63.106 63.106 64.865 -1.759 RESID 56 (S): H 7.905 7.905 8.221 -0.316 RESID 57 (N): N 124.208 124.208 125.038 -0.830 RESID 57 (N): HA 5.016 5.016 4.821 0.195 RESID 57 (N): CA 52.469 52.469 52.428 0.041 RESID 57 (N): CB 40.090 40.090 38.770 1.321 RESID 57 (N): H 8.945 8.945 8.668 0.277 RESID 58 (A): N 124.301 124.301 120.851 3.450 RESID 58 (A): HA 4.134 4.134 4.420 -0.286 RESID 58 (A): CA 51.287 51.287 52.499 -1.212 RESID 58 (A): CB 18.354 18.354 19.338 -0.984 RESID 58 (A): H 8.150 8.150 8.007 0.143 RESID 59 (S): N 113.293 113.293 114.321 -1.028 RESID 59 (S): HA 4.706 4.706 4.169 0.537 RESID 59 (S): CA 60.003 60.003 61.179 -1.176 RESID 59 (S): CB 62.574 62.574 63.437 -0.862 RESID 59 (S): H 8.377 8.377 8.446 -0.069 RESID 60 (D): N 116.272 116.272 114.760 1.512 RESID 60 (D): HA 4.671 4.671 4.686 -0.015 RESID 60 (D): CA 52.759 52.759 53.344 -0.585 RESID 60 (D): CB 39.712 39.712 41.438 -1.726 RESID 60 (D): H 8.310 8.310 7.517 0.793 RESID 61 (S): N 112.651 112.651 115.022 -2.371 RESID 61 (S): HA 4.630 4.630 4.223 0.407 RESID 61 (S): CA 56.180 56.180 60.434 -4.254 RESID 61 (S): CB 61.843 61.843 63.680 -1.837 RESID 61 (S): H 7.588 7.588 8.341 -0.753 RESID 62 (H): N 119.790 119.790 117.415 2.375 RESID 62 (H): HA 4.046 4.046 4.753 -0.707 RESID 62 (H): CA 56.919 56.919 54.972 1.947 RESID 62 (H): CB 27.524 27.524 30.664 -3.140 RESID 62 (H): H 8.030 8.030 7.819 0.211 RESID 63 (G): N 113.297 113.297 108.059 5.238 RESID 63 (G): CA 43.653 43.653 43.833 -0.180 RESID 63 (G): H 8.733 8.733 8.741 -0.008 RESID 64 (L): N 120.663 120.663 122.717 -2.054 RESID 64 (L): HA 4.386 4.386 5.063 -0.677 RESID 64 (L): CA 54.893 54.893 53.790 1.103 RESID 64 (L): CB 41.463 41.463 41.561 -0.098 RESID 64 (L): H 7.680 7.680 8.047 -0.367 RESID 65 (A): N 108.347 108.347 126.843 -18.496 RESID 65 (A): HA 5.402 5.402 4.480 0.922 RESID 65 (A): CA 49.267 49.267 50.699 -1.432 RESID 65 (A): CB 21.555 21.555 20.548 1.007 RESID 65 (A): H 9.874 9.874 8.828 1.046 RESID 66 (S): N 115.950 115.950 119.830 -3.880 RESID 66 (S): HA 4.906 4.906 5.391 -0.485 RESID 66 (S): CA 56.645 56.645 56.684 -0.039 RESID 66 (S): CB 63.823 63.823 65.318 -1.495 RESID 66 (S): H 8.938 8.938 8.581 0.357 RESID 67 (T): N 113.595 113.595 121.694 -8.099 RESID 67 (T): HA 4.649 4.649 4.783 -0.134 RESID 67 (T): CA 59.216 59.216 60.179 -0.964 RESID 67 (T): CB 69.006 69.006 70.880 -1.874 RESID 67 (T): H 8.257 8.257 8.128 0.129 RESID 68 (L): N 124.152 124.152 125.230 -1.078 RESID 68 (L): HA 4.362 4.362 4.591 -0.229 RESID 68 (L): CA 55.112 55.112 54.770 0.342 RESID 68 (L): CB 42.915 42.915 43.015 -0.100 RESID 68 (L): H 8.616 8.616 8.115 0.501 RESID 69 (N): N 115.820 115.820 117.147 -1.327 RESID 69 (N): HA 4.660 4.660 4.881 -0.221 RESID 69 (N): CA 51.456 51.456 51.619 -0.163 RESID 69 (N): CB 42.306 42.306 40.343 1.963 RESID 69 (N): H 7.965 7.965 7.636 0.329 RESID 70 (Q): N 114.562 114.562 117.824 -3.262 RESID 70 (Q): HA 3.926 3.926 4.534 -0.608 RESID 70 (Q): CA 55.237 55.237 55.501 -0.264 RESID 70 (Q): CB 29.006 29.006 29.236 -0.230 RESID 70 (Q): H 8.287 8.287 8.686 -0.399 RESID 71 (G): N 108.005 108.005 109.919 -1.914 RESID 71 (G): CA 43.686 43.686 46.077 -2.391 RESID 71 (G): H 8.520 8.520 7.936 0.584 RESID 72 (N): N 117.787 117.787 119.867 -2.080 RESID 72 (N): HA 5.473 5.473 4.934 0.539 RESID 72 (N): CA 51.691 51.691 52.231 -0.540 RESID 72 (N): CB 39.896 39.896 41.837 -1.941 RESID 72 (N): H 8.420 8.420 8.130 0.290 RESID 73 (V): N 115.846 115.846 118.748 -2.902 RESID 73 (V): HA 4.527 4.527 4.388 0.139 RESID 73 (V): CA 58.975 58.975 61.488 -2.513 RESID 73 (V): CB 35.179 35.179 36.126 -0.947 RESID 73 (V): H 8.990 8.990 8.998 -0.008 RESID 74 (K): N 123.195 123.195 126.777 -3.582 RESID 74 (K): HA 5.154 5.154 4.659 0.495 RESID 74 (K): CA 53.881 53.881 55.607 -1.726 RESID 74 (K): CB 33.597 33.597 34.339 -0.742 RESID 74 (K): H 8.715 8.715 8.645 0.070 RESID 75 (V): N 129.521 129.521 129.006 0.515 RESID 75 (V): HA 4.543 4.543 5.085 -0.542 RESID 75 (V): CA 60.816 60.816 61.397 -0.581 RESID 75 (V): CB 32.483 32.483 32.911 -0.428 RESID 75 (V): H 8.975 8.975 8.075 0.900 RESID 76 (T): N 120.544 120.544 118.318 2.226 RESID 76 (T): HA 5.067 5.067 4.952 0.115 RESID 76 (T): CA 59.783 59.783 59.672 0.111 RESID 76 (T): CB 70.733 70.733 71.332 -0.599 RESID 76 (T): H 8.650 8.650 8.498 0.152 RESID 77 (A): N 126.453 126.453 126.128 0.325 RESID 77 (A): HA 4.380 4.380 5.426 -1.046 RESID 77 (A): CA 48.430 48.430 51.284 -2.854 RESID 77 (A): CB 20.544 20.544 23.026 -2.482 RESID 77 (A): H 8.674 8.674 8.532 0.142 RESID 78 (S): N 113.566 113.566 116.324 -2.758 RESID 78 (S): HA 5.377 5.377 4.938 0.439 RESID 78 (S): CA 56.077 56.077 57.027 -0.950 RESID 78 (S): CB 65.730 65.730 65.599 0.131 RESID 78 (S): H 8.116 8.116 8.220 -0.104 RESID 79 (I): N 121.070 121.070 125.995 -4.925 RESID 79 (I): HA 4.148 4.148 4.527 -0.379 RESID 79 (I): CA 61.124 61.124 59.664 1.460 RESID 79 (I): CB 38.809 38.809 40.894 -2.085 RESID 79 (I): H 8.446 8.446 7.892 0.554 RESID 80 (G): N 117.155 117.155 116.350 0.805 RESID 80 (G): CA 46.006 46.006 46.649 -0.643 RESID 80 (G): H 8.899 8.899 8.679 0.220 RESID 81 (G): N 110.715 110.715 110.041 0.674 RESID 81 (G): CA 44.378 44.378 45.134 -0.756 RESID 81 (G): H 8.742 8.742 8.461 0.281 RESID 82 (I): N 124.113 124.113 121.310 2.803 RESID 82 (I): HA 4.202 4.202 4.216 -0.014 RESID 82 (I): CA 59.033 59.033 59.752 -0.719 RESID 82 (I): CB 36.777 36.777 38.368 -1.591 RESID 82 (I): H 8.188 8.188 7.929 0.259 RESID 83 (Q): N 122.453 122.453 121.898 0.555 RESID 83 (Q): HA 5.396 5.396 4.578 0.818 RESID 83 (Q): CA 53.020 53.020 54.265 -1.245 RESID 83 (Q): CB 32.515 32.515 31.932 0.583 RESID 83 (Q): H 8.423 8.423 8.312 0.111 RESID 84 (G): N 111.436 111.436 108.529 2.907 RESID 84 (G): CA 43.698 43.698 44.127 -0.429 RESID 84 (G): H 8.931 8.931 9.009 -0.078 RESID 85 (S): N 113.877 113.877 116.822 -2.945 RESID 85 (S): HA 5.843 5.843 4.954 0.889 RESID 85 (S): CA 56.264 56.264 57.260 -0.996 RESID 85 (S): CB 66.946 66.946 66.128 0.818 RESID 85 (S): H 8.710 8.710 8.443 0.267 RESID 86 (T): N 115.389 115.389 115.879 -0.490 RESID 86 (T): HA 4.772 4.772 4.653 0.119 RESID 86 (T): CA 60.313 60.313 60.704 -0.391 RESID 86 (T): CB 69.852 69.852 70.957 -1.105 RESID 86 (T): H 8.854 8.854 8.508 0.346 RESID 87 (D): N 124.622 124.622 124.048 0.574 RESID 87 (D): HA 5.438 5.438 4.774 0.664 RESID 87 (D): CA 53.796 53.796 53.047 0.749 RESID 87 (D): CB 42.010 42.010 43.035 -1.025 RESID 87 (D): H 7.953 7.953 8.287 -0.334 RESID 88 (F): N 123.577 123.577 125.452 -1.875 RESID 88 (F): HA 4.933 4.933 5.468 -0.535 RESID 88 (F): CA 56.968 56.968 55.834 1.134 RESID 88 (F): CB 42.884 42.884 41.768 1.116 RESID 88 (F): H 9.094 9.094 8.577 0.517 RESID 89 (K): N 126.966 126.966 125.591 1.375 RESID 89 (K): HA 5.037 5.037 4.699 0.338 RESID 89 (K): CA 53.889 53.889 54.856 -0.967 RESID 89 (K): CB 34.669 34.669 34.401 0.268 RESID 89 (K): H 7.269 7.269 8.817 -1.548 RESID 90 (V): N 126.146 126.146 124.032 2.114 RESID 90 (V): HA 5.008 5.008 5.431 -0.423 RESID 90 (V): CA 59.547 59.547 58.949 0.598 RESID 90 (V): CB 30.948 30.948 31.396 -0.448 RESID 90 (V): H 9.086 9.086 7.944 1.142 RESID 91 (T): N 120.506 120.506 116.656 3.850 RESID 91 (T): HA 4.568 4.568 4.794 -0.226 RESID 91 (T): CA 59.348 59.348 60.170 -0.822 RESID 91 (T): CB 68.970 68.970 71.294 -2.324 RESID 91 (T): H 8.757 8.757 7.811 0.946 N HA C CA CB H RESID 3 (A): 1.951 -0.310 ----- 0.346 -3.047 0.430 RESID 4 (A): 2.256 -0.514 ----- -0.471 -1.334 0.169 RESID 5 (L): 2.222 -0.104 ----- 0.100 -0.738 0.477 RESID 6 (V): 2.050 -0.181 ----- -0.406 -0.342 0.766 RESID 7 (S): 1.038 -0.377 ----- -1.816 -1.641 -0.104 RESID 8 (I): -2.692 0.075 ----- 0.475 1.149 -0.494 RESID 9 (S): 0.243 0.223 ----- -1.972 0.230 0.300 RESID 10 (V): 1.092 0.392 ----- 0.903 -0.482 0.272 RESID 11 (S): -1.905 ----- ----- ----- 1.054 0.964 RESID 12 (P): ----- 0.492 ----- -1.373 1.552 ----- RESID 13 (T): -0.538 0.350 ----- -0.840 -0.930 0.611 RESID 14 (N): -1.643 -0.248 ----- -0.007 -3.139 -0.067 RESID 15 (S): -4.852 -0.042 ----- -1.897 -0.993 0.068 RESID 16 (T): -0.004 0.133 ----- -2.740 0.296 -0.325 RESID 17 (V): -1.879 -0.075 ----- -0.670 -0.925 -0.922 RESID 18 (A): -0.188 -0.118 ----- -0.701 -0.575 -0.617 RESID 19 (K): -5.266 -0.491 ----- 0.331 -1.339 -0.634 RESID 20 (G): 4.473 ----- ----- -1.612 ----- -0.151 RESID 21 (L): 0.823 -0.076 ----- -0.496 -5.513 0.397 RESID 22 (Q): -1.418 -0.145 ----- -0.590 -0.301 -0.062 RESID 23 (E): -5.827 -0.101 ----- -2.043 -0.410 -0.560 RESID 24 (N): 3.642 -0.299 ----- -0.307 0.519 0.712 RESID 25 (F): 0.126 0.053 ----- -0.226 -2.355 -0.392 RESID 26 (K): -0.930 0.632 ----- -2.334 -0.312 1.268 RESID 27 (A): -3.164 0.002 ----- -2.560 -0.556 0.234 RESID 28 (T): 1.615 0.246 ----- -0.227 -0.622 0.706 RESID 29 (G): 2.790 ----- ----- 0.296 ----- 1.115 RESID 30 (I): 1.316 0.442 ----- -0.655 -2.390 0.228 RESID 31 (F): 1.497 0.371 ----- 0.494 -0.299 0.010 RESID 32 (T): -3.114 0.275 ----- -0.959 -0.192 0.420 RESID 33 (D): -0.605 -0.024 ----- -1.941 -1.834 -0.568 RESID 34 (N): -1.915 0.039 ----- -0.287 -0.452 0.254 RESID 35 (S): 0.812 -0.238 ----- 0.246 0.187 -0.440 RESID 36 (N): -5.314 ----- ----- -2.136 2.491 0.295 RESID 37 (S): -2.084 -0.019 ----- -0.370 -0.646 0.026 RESID 38 (D): 3.320 0.251 ----- 0.482 -0.846 0.260 RESID 39 (I): 4.661 1.022 ----- -2.215 1.269 0.107 RESID 40 (T): 7.453 0.202 ----- ----- -0.358 0.387 RESID 41 (D): -5.782 -1.134 ----- -0.184 -2.019 0.482 RESID 42 (Q): 0.865 0.216 ----- -2.425 1.752 -0.375 RESID 43 (V): -6.891 0.364 ----- -5.502 -0.148 -1.003 RESID 44 (T): -5.458 -0.085 ----- -0.758 -0.350 0.773 RESID 45 (W): 8.306 -0.212 ----- 0.622 -1.474 2.504 RESID 46 (D): 1.846 -0.303 ----- -1.275 0.237 1.022 RESID 47 (S): -3.890 0.003 ----- -3.374 -0.840 -0.048 RESID 48 (S): 1.563 -0.061 ----- 0.248 -1.955 0.157 RESID 49 (N): -1.562 -0.083 ----- 0.027 -1.128 -0.812 RESID 50 (T): 4.289 0.539 ----- -3.322 -1.962 1.317 RESID 51 (D): 0.216 -0.163 ----- -0.240 -2.671 -0.076 RESID 52 (I): 0.771 -0.344 ----- 0.256 -0.538 -0.579 RESID 53 (L): -9.211 0.136 ----- -0.329 2.502 -0.493 RESID 54 (S): 1.601 0.214 ----- -2.675 -0.563 -0.228 RESID 55 (I): -1.723 0.549 ----- -1.524 0.054 0.783 RESID 56 (S): -2.479 0.094 ----- -0.214 -1.759 -0.316 RESID 57 (N): -0.830 0.195 ----- 0.041 1.321 0.277 RESID 58 (A): 3.450 -0.286 ----- -1.212 -0.984 0.143 RESID 59 (S): -1.028 0.537 ----- -1.176 -0.862 -0.069 RESID 60 (D): 1.512 -0.015 ----- -0.585 -1.726 0.793 RESID 61 (S): -2.371 0.407 ----- -4.254 -1.837 -0.753 RESID 62 (H): 2.375 -0.707 ----- 1.947 -3.140 0.211 RESID 63 (G): 5.238 ----- ----- -0.180 ----- -0.008 RESID 64 (L): -2.054 -0.677 ----- 1.103 -0.098 -0.367 RESID 65 (A): -18.496 0.922 ----- -1.432 1.007 1.046 RESID 66 (S): -3.880 -0.485 ----- -0.039 -1.495 0.357 RESID 67 (T): -8.099 -0.134 ----- -0.964 -1.874 0.129 RESID 68 (L): -1.078 -0.229 ----- 0.342 -0.100 0.501 RESID 69 (N): -1.327 -0.221 ----- -0.163 1.963 0.329 RESID 70 (Q): -3.262 -0.608 ----- -0.264 -0.230 -0.399 RESID 71 (G): -1.914 ----- ----- -2.391 ----- 0.584 RESID 72 (N): -2.080 0.539 ----- -0.540 -1.941 0.290 RESID 73 (V): -2.902 0.139 ----- -2.513 -0.947 -0.008 RESID 74 (K): -3.582 0.495 ----- -1.726 -0.742 0.070 RESID 75 (V): 0.515 -0.542 ----- -0.581 -0.428 0.900 RESID 76 (T): 2.226 0.115 ----- 0.111 -0.599 0.152 RESID 77 (A): 0.325 -1.046 ----- -2.854 -2.482 0.142 RESID 78 (S): -2.758 0.439 ----- -0.950 0.131 -0.104 RESID 79 (I): -4.925 -0.379 ----- 1.460 -2.085 0.554 RESID 80 (G): 0.805 ----- ----- -0.643 ----- 0.220 RESID 81 (G): 0.674 ----- ----- -0.756 ----- 0.281 RESID 82 (I): 2.803 -0.014 ----- -0.719 -1.591 0.259 RESID 83 (Q): 0.555 0.818 ----- -1.245 0.583 0.111 RESID 84 (G): 2.907 ----- ----- -0.429 ----- -0.078 RESID 85 (S): -2.945 0.889 ----- -0.996 0.818 0.267 RESID 86 (T): -0.490 0.119 ----- -0.391 -1.105 0.346 RESID 87 (D): 0.574 0.664 ----- 0.749 -1.025 -0.334 RESID 88 (F): -1.875 -0.535 ----- 1.134 1.116 0.517 RESID 89 (K): 1.375 0.338 ----- -0.967 0.268 -1.548 RESID 90 (V): 2.114 -0.423 ----- 0.598 -0.448 1.142 RESID 91 (T): 3.850 -0.226 ----- -0.822 -2.324 0.946 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 88 Average Difference: 0.592 +/- 3.747 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 94 Average Difference: 0.006 +/- 0.452 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: 1.496 ppm Count: 88 Average Difference: 0.817 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 83 Average Difference: 0.688 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 88 Average Difference: -0.172 +/- 0.596 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.571 -0.300 RESID 2 (P): CA 61.221 61.221 62.792 -1.571 RESID 2 (P): CB 31.416 31.416 32.825 -1.409 RESID 3 (A): N 123.801 123.801 124.263 -0.462 RESID 3 (A): HA 4.206 4.206 4.541 -0.335 RESID 3 (A): CA 51.395 51.395 51.681 -0.286 RESID 3 (A): CB 18.840 18.840 20.331 -1.491 RESID 3 (A): H 8.647 8.647 8.484 0.163 RESID 4 (A): N 124.058 124.058 127.149 -3.091 RESID 4 (A): HA 4.679 4.679 4.463 0.216 RESID 4 (A): CA 50.022 50.022 51.851 -1.829 RESID 4 (A): CB 19.897 19.897 19.511 0.386 RESID 4 (A): H 8.239 8.239 8.247 -0.008 RESID 5 (L): N 124.019 124.019 120.592 3.427 RESID 5 (L): HA 3.372 3.372 4.399 -1.027 RESID 5 (L): CA 55.008 55.008 55.998 -0.990 RESID 5 (L): CB 41.242 41.242 40.576 0.666 RESID 5 (L): H 8.560 8.560 8.537 0.023 RESID 6 (V): N 123.358 123.358 123.117 0.241 RESID 6 (V): HA 4.101 4.101 4.250 -0.149 RESID 6 (V): CA 62.340 62.340 62.460 -0.120 RESID 6 (V): CB 32.948 32.948 33.358 -0.410 RESID 6 (V): H 9.119 9.119 8.985 0.134 RESID 7 (S): N 112.139 112.139 112.719 -0.580 RESID 7 (S): HA 4.445 4.445 4.581 -0.136 RESID 7 (S): CA 56.349 56.349 58.374 -2.025 RESID 7 (S): CB 64.361 64.361 64.730 -0.369 RESID 7 (S): H 7.680 7.680 7.472 0.208 RESID 8 (I): N 118.677 118.677 120.698 -2.021 RESID 8 (I): HA 4.681 4.681 4.297 0.384 RESID 8 (I): CA 59.146 59.146 60.820 -1.674 RESID 8 (I): CB 41.674 41.674 42.294 -0.620 RESID 8 (I): H 8.354 8.354 8.345 0.009 RESID 9 (S): N 121.319 121.319 122.147 -0.828 RESID 9 (S): HA 4.859 4.859 4.766 0.093 RESID 9 (S): CA 55.381 55.381 57.714 -2.333 RESID 9 (S): CB 64.243 64.243 63.709 0.533 RESID 9 (S): H 9.028 9.028 8.491 0.537 RESID 10 (V): N 127.508 127.508 126.047 1.461 RESID 10 (V): HA 5.051 5.051 4.376 0.675 RESID 10 (V): CA 60.912 60.912 60.919 -0.007 RESID 10 (V): CB 33.387 33.387 32.866 0.521 RESID 10 (V): H 8.911 8.911 8.512 0.399 RESID 11 (S): N 121.861 121.861 124.632 -2.771 RESID 11 (S): CB 64.373 64.373 62.998 1.375 RESID 11 (S): H 9.205 9.205 8.581 0.624 RESID 12 (P): HA 4.710 4.710 4.489 0.221 RESID 12 (P): CA 60.899 60.899 62.735 -1.836 RESID 12 (P): CB 34.089 34.089 31.986 2.103 RESID 13 (T): N 116.138 116.138 114.062 2.076 RESID 13 (T): HA 4.766 4.766 4.366 0.400 RESID 13 (T): CA 60.153 60.153 60.517 -0.364 RESID 13 (T): CB 69.426 69.426 69.873 -0.447 RESID 13 (T): H 8.679 8.679 8.196 0.483 RESID 14 (N): N 124.457 124.457 126.486 -2.029 RESID 14 (N): HA 4.697 4.697 5.037 -0.340 RESID 14 (N): CA 53.128 53.128 53.193 -0.065 RESID 14 (N): CB 36.593 36.593 39.772 -3.179 RESID 14 (N): H 8.710 8.710 8.727 -0.017 RESID 15 (S): N 113.672 113.672 118.551 -4.879 RESID 15 (S): HA 4.651 4.651 4.759 -0.108 RESID 15 (S): CA 55.644 55.644 57.224 -1.580 RESID 15 (S): CB 63.953 63.953 64.798 -0.845 RESID 15 (S): H 9.127 9.127 8.983 0.144 RESID 16 (T): N 113.578 113.578 113.570 0.008 RESID 16 (T): HA 4.975 4.975 4.724 0.251 RESID 16 (T): CA 58.445 58.445 61.360 -2.915 RESID 16 (T): CB 70.534 70.534 70.139 0.395 RESID 16 (T): H 7.962 7.962 8.268 -0.306 RESID 17 (V): N 121.480 121.480 121.928 -0.448 RESID 17 (V): HA 4.322 4.322 4.425 -0.103 RESID 17 (V): CA 59.937 59.937 59.333 0.604 RESID 17 (V): CB 35.404 35.404 35.878 -0.474 RESID 17 (V): H 7.969 7.969 8.986 -1.017 RESID 18 (A): N 126.013 126.013 128.155 -2.142 RESID 18 (A): HA 4.175 4.175 4.289 -0.114 RESID 18 (A): CA 50.963 50.963 51.981 -1.018 RESID 18 (A): CB 18.922 18.922 19.586 -0.664 RESID 18 (A): H 7.756 7.756 8.292 -0.536 RESID 19 (K): N 119.740 119.740 121.585 -1.845 RESID 19 (K): HA 3.489 3.489 3.988 -0.499 RESID 19 (K): CA 57.772 57.772 57.189 0.583 RESID 19 (K): CB 31.602 31.602 32.974 -1.372 RESID 19 (K): H 7.892 7.892 8.484 -0.592 RESID 20 (G): N 116.706 116.706 113.292 3.414 RESID 20 (G): CA 43.763 43.763 45.408 -1.645 RESID 20 (G): H 8.615 8.615 8.716 -0.101 RESID 21 (L): N 123.004 123.004 122.390 0.614 RESID 21 (L): HA 4.590 4.590 4.412 0.178 RESID 21 (L): CA 53.365 53.365 53.997 -0.632 RESID 21 (L): CB 40.962 40.962 46.203 -5.242 RESID 21 (L): H 8.013 8.013 7.669 0.344 RESID 22 (Q): N 117.502 117.502 117.888 -0.386 RESID 22 (Q): HA 5.126 5.126 4.915 0.211 RESID 22 (Q): CA 53.669 53.669 53.469 0.200 RESID 22 (Q): CB 30.914 30.914 31.094 -0.180 RESID 22 (Q): H 8.223 8.223 8.250 -0.027 RESID 23 (E): N 118.123 118.123 121.258 -3.135 RESID 23 (E): HA 4.562 4.562 4.676 -0.114 RESID 23 (E): CA 52.867 52.867 55.291 -2.424 RESID 23 (E): CB 32.874 32.874 33.507 -0.632 RESID 23 (E): H 8.188 8.188 8.344 -0.156 RESID 24 (N): N 125.843 125.843 122.112 3.731 RESID 24 (N): HA 4.777 4.777 4.809 -0.032 RESID 24 (N): CA 52.511 52.511 52.987 -0.476 RESID 24 (N): CB 39.746 39.746 39.309 0.437 RESID 24 (N): H 9.391 9.391 8.606 0.785 RESID 25 (F): N 122.822 122.822 115.736 7.086 RESID 25 (F): HA 4.650 4.650 4.891 -0.241 RESID 25 (F): CA 57.123 57.123 55.867 1.256 RESID 25 (F): CB 39.059 39.059 41.051 -1.992 RESID 25 (F): H 8.059 8.059 7.681 0.378 RESID 26 (K): N 119.114 119.114 119.884 -0.770 RESID 26 (K): HA 5.244 5.244 4.689 0.555 RESID 26 (K): CA 52.976 52.976 56.314 -3.338 RESID 26 (K): CB 34.661 34.661 36.568 -1.907 RESID 26 (K): H 9.255 9.255 8.810 0.445 RESID 27 (A): N 125.586 125.586 128.874 -3.288 RESID 27 (A): HA 5.263 5.263 5.165 0.098 RESID 27 (A): CA 48.817 48.817 51.338 -2.521 RESID 27 (A): CB 21.160 21.160 22.025 -0.865 RESID 27 (A): H 9.119 9.119 8.980 0.139 RESID 28 (T): N 120.628 120.628 121.262 -0.634 RESID 28 (T): HA 4.843 4.843 4.640 0.203 RESID 28 (T): CA 60.566 60.566 61.171 -0.605 RESID 28 (T): CB 69.478 69.478 69.597 -0.119 RESID 28 (T): H 9.061 9.061 8.138 0.923 RESID 29 (G): N 115.787 115.787 113.529 2.258 RESID 29 (G): CA 44.316 44.316 43.663 0.654 RESID 29 (G): H 9.663 9.663 8.781 0.882 RESID 30 (I): N 123.084 123.084 123.442 -0.358 RESID 30 (I): HA 4.781 4.781 5.072 -0.291 RESID 30 (I): CA 59.388 59.388 58.569 0.819 RESID 30 (I): CB 36.883 36.883 40.021 -3.138 RESID 30 (I): H 7.914 7.914 8.156 -0.242 RESID 31 (F): N 125.209 125.209 126.520 -1.311 RESID 31 (F): HA 5.370 5.370 4.972 0.398 RESID 31 (F): CA 56.487 56.487 56.554 -0.067 RESID 31 (F): CB 41.153 41.153 42.330 -1.177 RESID 31 (F): H 8.316 8.316 7.945 0.371 RESID 32 (T): N 113.843 113.843 116.678 -2.835 RESID 32 (T): HA 4.409 4.409 4.201 0.208 RESID 32 (T): CA 64.157 64.157 65.388 -1.231 RESID 32 (T): CB 68.540 68.540 68.905 -0.365 RESID 32 (T): H 9.335 9.335 8.550 0.785 RESID 33 (D): N 118.799 118.799 119.647 -0.848 RESID 33 (D): HA 4.622 4.622 4.617 0.005 RESID 33 (D): CA 51.963 51.963 53.823 -1.860 RESID 33 (D): CB 38.494 38.494 41.197 -2.703 RESID 33 (D): H 7.689 7.689 8.050 -0.361 RESID 34 (N): N 112.999 112.999 117.862 -4.863 RESID 34 (N): HA 4.350 4.350 4.802 -0.452 RESID 34 (N): CA 54.346 54.346 53.382 0.964 RESID 34 (N): CB 36.490 36.490 40.222 -3.732 RESID 34 (N): H 8.370 8.370 7.590 0.780 RESID 35 (S): N 115.544 115.544 118.802 -3.258 RESID 35 (S): HA 4.410 4.410 4.166 0.244 RESID 35 (S): CA 57.882 57.882 62.253 -4.371 RESID 35 (S): CB 63.770 63.770 63.668 0.102 RESID 35 (S): H 7.990 7.990 8.837 -0.847 RESID 36 (N): N 116.055 116.055 115.083 0.972 RESID 36 (N): CA 50.674 50.674 52.294 -1.620 RESID 36 (N): CB 41.799 41.799 40.531 1.268 RESID 36 (N): H 8.518 8.518 8.064 0.454 RESID 37 (S): N 113.193 113.193 115.987 -2.794 RESID 37 (S): HA 4.719 4.719 4.610 0.109 RESID 37 (S): CA 56.801 56.801 57.774 -0.973 RESID 37 (S): CB 64.872 64.872 65.313 -0.441 RESID 37 (S): H 8.667 8.667 8.666 0.001 RESID 38 (D): N 123.964 123.964 127.775 -3.811 RESID 38 (D): HA 4.982 4.982 4.914 0.068 RESID 38 (D): CA 54.201 54.201 53.429 0.772 RESID 38 (D): CB 39.929 39.929 40.451 -0.522 RESID 38 (D): H 8.849 8.849 8.779 0.070 RESID 39 (I): N 121.214 121.214 118.375 2.839 RESID 39 (I): HA 4.876 4.876 3.747 1.129 RESID 39 (I): CA 59.707 59.707 61.248 -1.541 RESID 39 (I): CB 37.086 37.086 35.559 1.528 RESID 39 (I): H 8.816 8.816 8.538 0.278 RESID 40 (T): N 122.861 122.861 113.026 9.835 RESID 40 (T): HA 4.289 4.289 4.097 0.192 RESID 40 (T): CB 68.527 68.527 68.765 -0.238 RESID 40 (T): H 8.679 8.679 8.285 0.394 RESID 41 (D): N 114.076 114.076 119.341 -5.265 RESID 41 (D): HA 3.697 3.697 4.571 -0.874 RESID 41 (D): CA 53.478 53.478 54.339 -0.861 RESID 41 (D): CB 38.718 38.718 40.963 -2.245 RESID 41 (D): H 8.539 8.539 8.289 0.250 RESID 42 (Q): N 117.086 117.086 117.506 -0.420 RESID 42 (Q): HA 4.146 4.146 4.126 0.020 RESID 42 (Q): CA 55.536 55.536 55.819 -0.283 RESID 42 (Q): CB 30.216 30.216 27.935 2.281 RESID 42 (Q): H 7.718 7.718 7.945 -0.227 RESID 43 (V): N 109.916 109.916 114.599 -4.683 RESID 43 (V): HA 4.091 4.091 3.910 0.181 RESID 43 (V): CA 58.840 58.840 63.092 -4.252 RESID 43 (V): CB 31.273 31.273 32.182 -0.909 RESID 43 (V): H 6.902 6.902 7.902 -1.000 RESID 44 (T): N 116.270 116.270 122.357 -6.087 RESID 44 (T): HA 4.311 4.311 4.443 -0.132 RESID 44 (T): CA 61.651 61.651 62.093 -0.442 RESID 44 (T): CB 68.890 68.890 69.282 -0.392 RESID 44 (T): H 8.787 8.787 7.957 0.830 RESID 45 (W): N 132.099 132.099 124.748 7.351 RESID 45 (W): HA 5.246 5.246 4.851 0.395 RESID 45 (W): CA 55.387 55.387 55.276 0.112 RESID 45 (W): CB 30.077 30.077 30.507 -0.430 RESID 45 (W): H 10.351 10.351 8.043 2.308 RESID 46 (D): N 121.897 121.897 120.847 1.050 RESID 46 (D): HA 4.859 4.859 5.137 -0.278 RESID 46 (D): CA 52.797 52.797 53.339 -0.542 RESID 46 (D): CB 45.075 45.075 44.642 0.433 RESID 46 (D): H 9.471 9.471 8.307 1.164 RESID 47 (S): N 113.805 113.805 117.459 -3.654 RESID 47 (S): HA 5.044 5.044 4.749 0.295 RESID 47 (S): CA 53.059 53.059 56.928 -3.869 RESID 47 (S): CB 64.880 64.880 65.970 -1.090 RESID 47 (S): H 8.502 8.502 8.455 0.047 RESID 48 (S): N 119.614 119.614 117.165 2.449 RESID 48 (S): HA 4.281 4.281 4.448 -0.167 RESID 48 (S): CA 59.404 59.404 60.165 -0.761 RESID 48 (S): CB 62.026 62.026 63.987 -1.961 RESID 48 (S): H 8.518 8.518 8.267 0.251 RESID 49 (N): N 118.260 118.260 119.479 -1.219 RESID 49 (N): HA 4.895 4.895 4.934 -0.039 RESID 49 (N): CA 52.841 52.841 53.036 -0.195 RESID 49 (N): CB 37.720 37.720 38.088 -0.368 RESID 49 (N): H 7.816 7.816 8.595 -0.779 RESID 50 (T): N 119.289 119.289 114.039 5.250 RESID 50 (T): HA 4.567 4.567 4.413 0.154 RESID 50 (T): CA 62.137 62.137 63.314 -1.177 RESID 50 (T): CB 67.100 67.100 69.755 -2.655 RESID 50 (T): H 9.048 9.048 8.104 0.944 RESID 51 (D): N 118.825 118.825 119.461 -0.636 RESID 51 (D): HA 4.577 4.577 4.741 -0.164 RESID 51 (D): CA 54.690 54.690 54.447 0.243 RESID 51 (D): CB 39.658 39.658 42.346 -2.688 RESID 51 (D): H 8.251 8.251 8.073 0.178 RESID 52 (I): N 118.410 118.410 119.237 -0.827 RESID 52 (I): HA 3.926 3.926 4.293 -0.367 RESID 52 (I): CA 61.681 61.681 62.029 -0.348 RESID 52 (I): CB 38.896 38.896 39.351 -0.455 RESID 52 (I): H 7.169 7.169 7.912 -0.743 RESID 53 (L): N 120.129 120.129 129.241 -9.112 RESID 53 (L): HA 5.022 5.022 4.945 0.077 RESID 53 (L): CA 53.281 53.281 55.116 -1.835 RESID 53 (L): CB 46.405 46.405 45.427 0.978 RESID 53 (L): H 7.876 7.876 8.478 -0.602 RESID 54 (S): N 122.249 122.249 119.988 2.261 RESID 54 (S): HA 4.954 4.954 4.873 0.081 RESID 54 (S): CA 54.724 54.724 57.859 -3.135 RESID 54 (S): CB 64.417 64.417 65.197 -0.780 RESID 54 (S): H 8.650 8.650 8.845 -0.195 RESID 55 (I): N 123.973 123.973 125.613 -1.640 RESID 55 (I): HA 4.902 4.902 4.362 0.540 RESID 55 (I): CA 58.868 58.868 59.949 -1.081 RESID 55 (I): CB 41.418 41.418 40.193 1.225 RESID 55 (I): H 9.081 9.081 8.319 0.762 RESID 56 (S): N 119.541 119.541 123.645 -4.104 RESID 56 (S): HA 4.384 4.384 4.329 0.055 RESID 56 (S): CA 56.626 56.626 57.100 -0.474 RESID 56 (S): CB 63.106 63.106 64.394 -1.288 RESID 56 (S): H 7.905 7.905 8.396 -0.491 RESID 57 (N): N 124.208 124.208 123.100 1.108 RESID 57 (N): HA 5.016 5.016 4.631 0.385 RESID 57 (N): CA 52.469 52.469 53.118 -0.649 RESID 57 (N): CB 40.090 40.090 39.072 1.018 RESID 57 (N): H 8.945 8.945 8.281 0.664 RESID 58 (A): N 124.301 124.301 124.808 -0.507 RESID 58 (A): HA 4.134 4.134 4.419 -0.285 RESID 58 (A): CA 51.287 51.287 50.870 0.417 RESID 58 (A): CB 18.354 18.354 19.722 -1.368 RESID 58 (A): H 8.150 8.150 7.685 0.465 RESID 59 (S): N 113.293 113.293 115.297 -2.004 RESID 59 (S): HA 4.706 4.706 4.317 0.389 RESID 59 (S): CA 60.003 60.003 60.158 -0.155 RESID 59 (S): CB 62.574 62.574 63.410 -0.836 RESID 59 (S): H 8.377 8.377 8.524 -0.147 RESID 60 (D): N 116.272 116.272 117.152 -0.880 RESID 60 (D): HA 4.671 4.671 4.882 -0.211 RESID 60 (D): CA 52.759 52.759 52.759 -0.000 RESID 60 (D): CB 39.712 39.712 43.195 -3.483 RESID 60 (D): H 8.310 8.310 7.666 0.644 RESID 61 (S): N 112.651 112.651 116.211 -3.560 RESID 61 (S): HA 4.630 4.630 4.214 0.416 RESID 61 (S): CA 56.180 56.180 60.964 -4.784 RESID 61 (S): CB 61.843 61.843 63.427 -1.584 RESID 61 (S): H 7.588 7.588 8.638 -1.050 RESID 62 (H): N 119.790 119.790 118.822 0.968 RESID 62 (H): HA 4.046 4.046 4.004 0.042 RESID 62 (H): CA 56.919 56.919 56.220 0.699 RESID 62 (H): CB 27.524 27.524 29.966 -2.442 RESID 62 (H): H 8.030 8.030 8.002 0.028 RESID 63 (G): N 113.297 113.297 108.973 4.324 RESID 63 (G): CA 43.653 43.653 43.683 -0.030 RESID 63 (G): H 8.733 8.733 6.687 2.046 RESID 64 (L): N 120.663 120.663 114.081 6.582 RESID 64 (L): HA 4.386 4.386 4.876 -0.490 RESID 64 (L): CA 54.893 54.893 54.408 0.485 RESID 64 (L): CB 41.463 41.463 43.868 -2.405 RESID 64 (L): H 7.680 7.680 7.915 -0.235 RESID 65 (A): N 108.347 108.347 125.458 -17.111 RESID 65 (A): HA 5.402 5.402 4.710 0.692 RESID 65 (A): CA 49.267 49.267 50.570 -1.303 RESID 65 (A): CB 21.555 21.555 20.700 0.855 RESID 65 (A): H 9.874 9.874 8.767 1.107 RESID 66 (S): N 115.950 115.950 120.420 -4.470 RESID 66 (S): HA 4.906 4.906 5.380 -0.474 RESID 66 (S): CA 56.645 56.645 57.070 -0.425 RESID 66 (S): CB 63.823 63.823 65.614 -1.791 RESID 66 (S): H 8.938 8.938 8.571 0.367 RESID 67 (T): N 113.595 113.595 120.123 -6.528 RESID 67 (T): HA 4.649 4.649 4.756 -0.107 RESID 67 (T): CA 59.216 59.216 61.671 -2.455 RESID 67 (T): CB 69.006 69.006 70.645 -1.639 RESID 67 (T): H 8.257 8.257 8.305 -0.048 RESID 68 (L): N 124.152 124.152 130.159 -6.007 RESID 68 (L): HA 4.362 4.362 4.758 -0.396 RESID 68 (L): CA 55.112 55.112 54.240 0.872 RESID 68 (L): CB 42.915 42.915 43.324 -0.409 RESID 68 (L): H 8.616 8.616 8.495 0.121 RESID 69 (N): N 115.820 115.820 118.309 -2.489 RESID 69 (N): HA 4.660 4.660 4.917 -0.257 RESID 69 (N): CA 51.456 51.456 51.252 0.204 RESID 69 (N): CB 42.306 42.306 41.221 1.085 RESID 69 (N): H 7.965 7.965 7.709 0.256 RESID 70 (Q): N 114.562 114.562 119.285 -4.723 RESID 70 (Q): HA 3.926 3.926 4.698 -0.772 RESID 70 (Q): CA 55.237 55.237 55.474 -0.237 RESID 70 (Q): CB 29.006 29.006 28.747 0.259 RESID 70 (Q): H 8.287 8.287 8.628 -0.341 RESID 71 (G): N 108.005 108.005 111.667 -3.662 RESID 71 (G): CA 43.686 43.686 45.963 -2.277 RESID 71 (G): H 8.520 8.520 8.074 0.446 RESID 72 (N): N 117.787 117.787 120.803 -3.016 RESID 72 (N): HA 5.473 5.473 5.292 0.181 RESID 72 (N): CA 51.691 51.691 52.179 -0.488 RESID 72 (N): CB 39.896 39.896 41.268 -1.372 RESID 72 (N): H 8.420 8.420 8.241 0.179 RESID 73 (V): N 115.846 115.846 114.511 1.335 RESID 73 (V): HA 4.527 4.527 4.527 0.000 RESID 73 (V): CA 58.975 58.975 59.802 -0.827 RESID 73 (V): CB 35.179 35.179 34.306 0.873 RESID 73 (V): H 8.990 8.990 9.018 -0.028 RESID 74 (K): N 123.195 123.195 125.142 -1.947 RESID 74 (K): HA 5.154 5.154 4.969 0.185 RESID 74 (K): CA 53.881 53.881 54.038 -0.156 RESID 74 (K): CB 33.597 33.597 35.211 -1.614 RESID 74 (K): H 8.715 8.715 8.279 0.436 RESID 75 (V): N 129.521 129.521 126.967 2.554 RESID 75 (V): HA 4.543 4.543 4.478 0.065 RESID 75 (V): CA 60.816 60.816 60.840 -0.024 RESID 75 (V): CB 32.483 32.483 31.871 0.612 RESID 75 (V): H 8.975 8.975 8.945 0.030 RESID 76 (T): N 120.544 120.544 124.429 -3.885 RESID 76 (T): HA 5.067 5.067 4.862 0.205 RESID 76 (T): CA 59.783 59.783 61.420 -1.637 RESID 76 (T): CB 70.733 70.733 69.972 0.762 RESID 76 (T): H 8.650 8.650 8.534 0.116 RESID 77 (A): N 126.453 126.453 129.190 -2.737 RESID 77 (A): HA 4.380 4.380 5.297 -0.917 RESID 77 (A): CA 48.430 48.430 51.020 -2.590 RESID 77 (A): CB 20.544 20.544 22.544 -2.001 RESID 77 (A): H 8.674 8.674 8.641 0.033 RESID 78 (S): N 113.566 113.566 117.202 -3.636 RESID 78 (S): HA 5.377 5.377 4.869 0.508 RESID 78 (S): CA 56.077 56.077 57.974 -1.897 RESID 78 (S): CB 65.730 65.730 66.690 -0.960 RESID 78 (S): H 8.116 8.116 8.231 -0.115 RESID 79 (I): N 121.070 121.070 123.739 -2.669 RESID 79 (I): HA 4.148 4.148 4.507 -0.359 RESID 79 (I): CA 61.124 61.124 59.831 1.293 RESID 79 (I): CB 38.809 38.809 40.965 -2.156 RESID 79 (I): H 8.446 8.446 7.952 0.494 RESID 80 (G): N 117.155 117.155 116.689 0.466 RESID 80 (G): CA 46.006 46.006 46.387 -0.381 RESID 80 (G): H 8.899 8.899 8.793 0.106 RESID 81 (G): N 110.715 110.715 111.041 -0.326 RESID 81 (G): CA 44.378 44.378 44.692 -0.314 RESID 81 (G): H 8.742 8.742 8.615 0.127 RESID 82 (I): N 124.113 124.113 118.811 5.302 RESID 82 (I): HA 4.202 4.202 4.396 -0.194 RESID 82 (I): CA 59.033 59.033 60.884 -1.851 RESID 82 (I): CB 36.777 36.777 39.240 -2.463 RESID 82 (I): H 8.188 8.188 7.463 0.725 RESID 83 (Q): N 122.453 122.453 121.475 0.978 RESID 83 (Q): HA 5.396 5.396 4.799 0.597 RESID 83 (Q): CA 53.020 53.020 54.605 -1.585 RESID 83 (Q): CB 32.515 32.515 32.826 -0.311 RESID 83 (Q): H 8.423 8.423 8.193 0.230 RESID 84 (G): N 111.436 111.436 108.939 2.497 RESID 84 (G): CA 43.698 43.698 45.739 -2.041 RESID 84 (G): H 8.931 8.931 8.721 0.210 RESID 85 (S): N 113.877 113.877 115.284 -1.407 RESID 85 (S): HA 5.843 5.843 5.427 0.416 RESID 85 (S): CA 56.264 56.264 57.353 -1.089 RESID 85 (S): CB 66.946 66.946 67.520 -0.574 RESID 85 (S): H 8.710 8.710 8.222 0.488 RESID 86 (T): N 115.389 115.389 113.344 2.045 RESID 86 (T): HA 4.772 4.772 4.629 0.143 RESID 86 (T): CA 60.313 60.313 60.227 0.085 RESID 86 (T): CB 69.852 69.852 71.933 -2.081 RESID 86 (T): H 8.854 8.854 8.741 0.113 RESID 87 (D): N 124.622 124.622 122.753 1.869 RESID 87 (D): HA 5.438 5.438 4.858 0.580 RESID 87 (D): CA 53.796 53.796 53.536 0.260 RESID 87 (D): CB 42.010 42.010 42.792 -0.782 RESID 87 (D): H 7.953 7.953 8.413 -0.460 RESID 88 (F): N 123.577 123.577 124.974 -1.397 RESID 88 (F): HA 4.933 4.933 5.625 -0.692 RESID 88 (F): CA 56.968 56.968 55.653 1.315 RESID 88 (F): CB 42.884 42.884 43.464 -0.580 RESID 88 (F): H 9.094 9.094 9.253 -0.159 RESID 89 (K): N 126.966 126.966 123.631 3.335 RESID 89 (K): HA 5.037 5.037 4.918 0.119 RESID 89 (K): CA 53.889 53.889 55.382 -1.493 RESID 89 (K): CB 34.669 34.669 35.538 -0.869 RESID 89 (K): H 7.269 7.269 8.478 -1.209 RESID 90 (V): N 126.146 126.146 128.248 -2.102 RESID 90 (V): HA 5.008 5.008 5.131 -0.123 RESID 90 (V): CA 59.547 59.547 60.978 -1.431 RESID 90 (V): CB 30.948 30.948 31.825 -0.876 RESID 90 (V): H 9.086 9.086 8.157 0.929 RESID 91 (T): N 120.506 120.506 120.513 -0.007 RESID 91 (T): HA 4.568 4.568 4.702 -0.134 RESID 91 (T): CA 59.348 59.348 59.809 -0.461 RESID 91 (T): CB 68.970 68.970 71.257 -2.287 RESID 91 (T): H 8.757 8.757 7.881 0.876 N HA C CA CB H RESID 3 (A): -0.462 -0.335 ----- -0.286 -1.491 0.163 RESID 4 (A): -3.091 0.216 ----- -1.829 0.386 -0.008 RESID 5 (L): 3.427 -1.027 ----- -0.990 0.666 0.023 RESID 6 (V): 0.241 -0.149 ----- -0.120 -0.410 0.134 RESID 7 (S): -0.580 -0.136 ----- -2.025 -0.369 0.208 RESID 8 (I): -2.021 0.384 ----- -1.674 -0.620 0.009 RESID 9 (S): -0.828 0.093 ----- -2.333 0.533 0.537 RESID 10 (V): 1.461 0.675 ----- -0.007 0.521 0.399 RESID 11 (S): -2.771 ----- ----- ----- 1.375 0.624 RESID 12 (P): ----- 0.221 ----- -1.836 2.103 ----- RESID 13 (T): 2.076 0.400 ----- -0.364 -0.447 0.483 RESID 14 (N): -2.029 -0.340 ----- -0.065 -3.179 -0.017 RESID 15 (S): -4.879 -0.108 ----- -1.580 -0.845 0.144 RESID 16 (T): 0.008 0.251 ----- -2.915 0.395 -0.306 RESID 17 (V): -0.448 -0.103 ----- 0.604 -0.474 -1.017 RESID 18 (A): -2.142 -0.114 ----- -1.018 -0.664 -0.536 RESID 19 (K): -1.845 -0.499 ----- 0.583 -1.372 -0.592 RESID 20 (G): 3.414 ----- ----- -1.645 ----- -0.101 RESID 21 (L): 0.614 0.178 ----- -0.632 -5.242 0.344 RESID 22 (Q): -0.386 0.211 ----- 0.200 -0.180 -0.027 RESID 23 (E): -3.135 -0.114 ----- -2.424 -0.632 -0.156 RESID 24 (N): 3.731 -0.032 ----- -0.476 0.437 0.785 RESID 25 (F): 7.086 -0.241 ----- 1.256 -1.992 0.378 RESID 26 (K): -0.770 0.555 ----- -3.338 -1.907 0.445 RESID 27 (A): -3.288 0.098 ----- -2.521 -0.865 0.139 RESID 28 (T): -0.634 0.203 ----- -0.605 -0.119 0.923 RESID 29 (G): 2.258 ----- ----- 0.654 ----- 0.882 RESID 30 (I): -0.358 -0.291 ----- 0.819 -3.138 -0.242 RESID 31 (F): -1.311 0.398 ----- -0.067 -1.177 0.371 RESID 32 (T): -2.835 0.208 ----- -1.231 -0.365 0.785 RESID 33 (D): -0.848 0.005 ----- -1.860 -2.703 -0.361 RESID 34 (N): -4.863 -0.452 ----- 0.964 -3.732 0.780 RESID 35 (S): -3.258 0.244 ----- -4.371 0.102 -0.847 RESID 36 (N): 0.972 ----- ----- -1.620 1.268 0.454 RESID 37 (S): -2.794 0.109 ----- -0.973 -0.441 0.001 RESID 38 (D): -3.811 0.068 ----- 0.772 -0.522 0.070 RESID 39 (I): 2.839 1.129 ----- -1.541 1.528 0.278 RESID 40 (T): 9.835 0.192 ----- ----- -0.238 0.394 RESID 41 (D): -5.265 -0.874 ----- -0.861 -2.245 0.250 RESID 42 (Q): -0.420 0.020 ----- -0.283 2.281 -0.227 RESID 43 (V): -4.683 0.181 ----- -4.252 -0.909 -1.000 RESID 44 (T): -6.087 -0.132 ----- -0.442 -0.392 0.830 RESID 45 (W): 7.351 0.395 ----- 0.112 -0.430 2.308 RESID 46 (D): 1.050 -0.278 ----- -0.542 0.433 1.164 RESID 47 (S): -3.654 0.295 ----- -3.869 -1.090 0.047 RESID 48 (S): 2.449 -0.167 ----- -0.761 -1.961 0.251 RESID 49 (N): -1.219 -0.039 ----- -0.195 -0.368 -0.779 RESID 50 (T): 5.250 0.154 ----- -1.177 -2.655 0.944 RESID 51 (D): -0.636 -0.164 ----- 0.243 -2.688 0.178 RESID 52 (I): -0.827 -0.367 ----- -0.348 -0.455 -0.743 RESID 53 (L): -9.112 0.077 ----- -1.835 0.978 -0.602 RESID 54 (S): 2.261 0.081 ----- -3.135 -0.780 -0.195 RESID 55 (I): -1.640 0.540 ----- -1.081 1.225 0.762 RESID 56 (S): -4.104 0.055 ----- -0.474 -1.288 -0.491 RESID 57 (N): 1.108 0.385 ----- -0.649 1.018 0.664 RESID 58 (A): -0.507 -0.285 ----- 0.417 -1.368 0.465 RESID 59 (S): -2.004 0.389 ----- -0.155 -0.836 -0.147 RESID 60 (D): -0.880 -0.211 ----- -0.000 -3.483 0.644 RESID 61 (S): -3.560 0.416 ----- -4.784 -1.584 -1.050 RESID 62 (H): 0.968 0.042 ----- 0.699 -2.442 0.028 RESID 63 (G): 4.324 ----- ----- -0.030 ----- 2.046 RESID 64 (L): 6.582 -0.490 ----- 0.485 -2.405 -0.235 RESID 65 (A): -17.111 0.692 ----- -1.303 0.855 1.107 RESID 66 (S): -4.470 -0.474 ----- -0.425 -1.791 0.367 RESID 67 (T): -6.528 -0.107 ----- -2.455 -1.639 -0.048 RESID 68 (L): -6.007 -0.396 ----- 0.872 -0.409 0.121 RESID 69 (N): -2.489 -0.257 ----- 0.204 1.085 0.256 RESID 70 (Q): -4.723 -0.772 ----- -0.237 0.259 -0.341 RESID 71 (G): -3.662 ----- ----- -2.277 ----- 0.446 RESID 72 (N): -3.016 0.181 ----- -0.488 -1.372 0.179 RESID 73 (V): 1.335 0.000 ----- -0.827 0.873 -0.028 RESID 74 (K): -1.947 0.185 ----- -0.156 -1.614 0.436 RESID 75 (V): 2.554 0.065 ----- -0.024 0.612 0.030 RESID 76 (T): -3.885 0.205 ----- -1.637 0.762 0.116 RESID 77 (A): -2.737 -0.917 ----- -2.590 -2.001 0.033 RESID 78 (S): -3.636 0.508 ----- -1.897 -0.960 -0.115 RESID 79 (I): -2.669 -0.359 ----- 1.293 -2.156 0.494 RESID 80 (G): 0.466 ----- ----- -0.381 ----- 0.106 RESID 81 (G): -0.326 ----- ----- -0.314 ----- 0.127 RESID 82 (I): 5.302 -0.194 ----- -1.851 -2.463 0.725 RESID 83 (Q): 0.978 0.597 ----- -1.585 -0.311 0.230 RESID 84 (G): 2.497 ----- ----- -2.041 ----- 0.210 RESID 85 (S): -1.407 0.416 ----- -1.089 -0.574 0.488 RESID 86 (T): 2.045 0.143 ----- 0.085 -2.081 0.113 RESID 87 (D): 1.869 0.580 ----- 0.260 -0.782 -0.460 RESID 88 (F): -1.397 -0.692 ----- 1.315 -0.580 -0.159 RESID 89 (K): 3.335 0.119 ----- -1.493 -0.869 -1.209 RESID 90 (V): -2.102 -0.123 ----- -1.431 -0.876 0.929 RESID 91 (T): -0.007 -0.134 ----- -0.461 -2.287 0.876 DATA CS_STAT_INFO N RMS: 3.835 ppm Count: 88 Average Difference: 0.823 +/- 3.767 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 94 Average Difference: -0.004 +/- 0.420 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: 1.580 ppm Count: 88 Average Difference: 0.908 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 83 Average Difference: 0.783 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 88 Average Difference: -0.178 +/- 0.591 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.461 -0.190 RESID 2 (P): CA 61.221 61.221 63.074 -1.853 RESID 2 (P): CB 31.416 31.416 32.366 -0.950 RESID 3 (A): N 123.801 123.801 124.282 -0.481 RESID 3 (A): HA 4.206 4.206 4.020 0.186 RESID 3 (A): CA 51.395 51.395 54.015 -2.620 RESID 3 (A): CB 18.840 18.840 17.678 1.162 RESID 3 (A): H 8.647 8.647 8.417 0.230 RESID 4 (A): N 124.058 124.058 124.680 -0.622 RESID 4 (A): HA 4.679 4.679 4.192 0.487 RESID 4 (A): CA 50.022 50.022 50.872 -0.850 RESID 4 (A): CB 19.897 19.897 18.999 0.898 RESID 4 (A): H 8.239 8.239 7.968 0.271 RESID 5 (L): N 124.019 124.019 123.861 0.158 RESID 5 (L): HA 3.372 3.372 3.043 0.329 RESID 5 (L): CA 55.008 55.008 54.966 0.042 RESID 5 (L): CB 41.242 41.242 41.248 -0.006 RESID 5 (L): H 8.560 8.560 7.202 1.358 RESID 6 (V): N 123.358 123.358 122.047 1.311 RESID 6 (V): HA 4.101 4.101 4.232 -0.131 RESID 6 (V): CA 62.340 62.340 62.580 -0.240 RESID 6 (V): CB 32.948 32.948 33.632 -0.684 RESID 6 (V): H 9.119 9.119 8.234 0.885 RESID 7 (S): N 112.139 112.139 112.808 -0.669 RESID 7 (S): HA 4.445 4.445 4.810 -0.365 RESID 7 (S): CA 56.349 56.349 58.262 -1.913 RESID 7 (S): CB 64.361 64.361 65.432 -1.071 RESID 7 (S): H 7.680 7.680 7.947 -0.267 RESID 8 (I): N 118.677 118.677 119.904 -1.227 RESID 8 (I): HA 4.681 4.681 4.939 -0.258 RESID 8 (I): CA 59.146 59.146 59.212 -0.067 RESID 8 (I): CB 41.674 41.674 41.409 0.265 RESID 8 (I): H 8.354 8.354 8.495 -0.141 RESID 9 (S): N 121.319 121.319 118.925 2.394 RESID 9 (S): HA 4.859 4.859 4.772 0.087 RESID 9 (S): CA 55.381 55.381 57.735 -2.354 RESID 9 (S): CB 64.243 64.243 63.942 0.301 RESID 9 (S): H 9.028 9.028 8.601 0.427 RESID 10 (V): N 127.508 127.508 125.910 1.598 RESID 10 (V): HA 5.051 5.051 4.664 0.387 RESID 10 (V): CA 60.912 60.912 60.320 0.592 RESID 10 (V): CB 33.387 33.387 33.301 0.086 RESID 10 (V): H 8.911 8.911 8.535 0.376 RESID 11 (S): N 121.861 121.861 124.354 -2.493 RESID 11 (S): CB 64.373 64.373 63.380 0.993 RESID 11 (S): H 9.205 9.205 8.443 0.762 RESID 12 (P): HA 4.710 4.710 4.139 0.571 RESID 12 (P): CA 60.899 60.899 62.396 -1.497 RESID 12 (P): CB 34.089 34.089 31.956 2.132 RESID 13 (T): N 116.138 116.138 117.201 -1.063 RESID 13 (T): HA 4.766 4.766 4.394 0.372 RESID 13 (T): CA 60.153 60.153 61.395 -1.242 RESID 13 (T): CB 69.426 69.426 70.202 -0.776 RESID 13 (T): H 8.679 8.679 8.187 0.492 RESID 14 (N): N 124.457 124.457 126.194 -1.737 RESID 14 (N): HA 4.697 4.697 4.734 -0.037 RESID 14 (N): CA 53.128 53.128 53.369 -0.241 RESID 14 (N): CB 36.593 36.593 39.269 -2.676 RESID 14 (N): H 8.710 8.710 8.733 -0.023 RESID 15 (S): N 113.672 113.672 118.836 -5.164 RESID 15 (S): HA 4.651 4.651 4.742 -0.091 RESID 15 (S): CA 55.644 55.644 57.277 -1.633 RESID 15 (S): CB 63.953 63.953 65.027 -1.074 RESID 15 (S): H 9.127 9.127 8.392 0.735 RESID 16 (T): N 113.578 113.578 112.925 0.653 RESID 16 (T): HA 4.975 4.975 4.620 0.355 RESID 16 (T): CA 58.445 58.445 61.288 -2.843 RESID 16 (T): CB 70.534 70.534 70.168 0.366 RESID 16 (T): H 7.962 7.962 8.272 -0.310 RESID 17 (V): N 121.480 121.480 122.467 -0.987 RESID 17 (V): HA 4.322 4.322 4.456 -0.134 RESID 17 (V): CA 59.937 59.937 59.801 0.136 RESID 17 (V): CB 35.404 35.404 36.025 -0.621 RESID 17 (V): H 7.969 7.969 8.732 -0.763 RESID 18 (A): N 126.013 126.013 128.483 -2.470 RESID 18 (A): HA 4.175 4.175 4.341 -0.166 RESID 18 (A): CA 50.963 50.963 51.916 -0.953 RESID 18 (A): CB 18.922 18.922 19.703 -0.780 RESID 18 (A): H 7.756 7.756 8.397 -0.641 RESID 19 (K): N 119.740 119.740 120.813 -1.073 RESID 19 (K): HA 3.489 3.489 3.931 -0.442 RESID 19 (K): CA 57.772 57.772 56.731 1.040 RESID 19 (K): CB 31.602 31.602 32.230 -0.628 RESID 19 (K): H 7.892 7.892 8.398 -0.506 RESID 20 (G): N 116.706 116.706 112.290 4.416 RESID 20 (G): CA 43.763 43.763 45.606 -1.843 RESID 20 (G): H 8.615 8.615 8.665 -0.050 RESID 21 (L): N 123.004 123.004 122.547 0.457 RESID 21 (L): HA 4.590 4.590 4.746 -0.156 RESID 21 (L): CA 53.365 53.365 53.426 -0.061 RESID 21 (L): CB 40.962 40.962 46.966 -6.004 RESID 21 (L): H 8.013 8.013 7.681 0.332 RESID 22 (Q): N 117.502 117.502 119.775 -2.273 RESID 22 (Q): HA 5.126 5.126 5.005 0.121 RESID 22 (Q): CA 53.669 53.669 53.778 -0.109 RESID 22 (Q): CB 30.914 30.914 31.500 -0.586 RESID 22 (Q): H 8.223 8.223 8.360 -0.137 RESID 23 (E): N 118.123 118.123 123.281 -5.158 RESID 23 (E): HA 4.562 4.562 4.688 -0.126 RESID 23 (E): CA 52.867 52.867 55.225 -2.358 RESID 23 (E): CB 32.874 32.874 33.433 -0.559 RESID 23 (E): H 8.188 8.188 8.621 -0.433 RESID 24 (N): N 125.843 125.843 123.393 2.450 RESID 24 (N): HA 4.777 4.777 4.784 -0.007 RESID 24 (N): CA 52.511 52.511 52.301 0.210 RESID 24 (N): CB 39.746 39.746 39.554 0.192 RESID 24 (N): H 9.391 9.391 8.579 0.812 RESID 25 (F): N 122.822 122.822 121.364 1.458 RESID 25 (F): HA 4.650 4.650 4.719 -0.069 RESID 25 (F): CA 57.123 57.123 56.150 0.973 RESID 25 (F): CB 39.059 39.059 41.282 -2.223 RESID 25 (F): H 8.059 8.059 8.022 0.037 RESID 26 (K): N 119.114 119.114 118.965 0.149 RESID 26 (K): HA 5.244 5.244 4.677 0.567 RESID 26 (K): CA 52.976 52.976 55.765 -2.789 RESID 26 (K): CB 34.661 34.661 36.140 -1.479 RESID 26 (K): H 9.255 9.255 8.429 0.826 RESID 27 (A): N 125.586 125.586 126.930 -1.344 RESID 27 (A): HA 5.263 5.263 5.139 0.124 RESID 27 (A): CA 48.817 48.817 51.331 -2.514 RESID 27 (A): CB 21.160 21.160 21.821 -0.661 RESID 27 (A): H 9.119 9.119 8.322 0.797 RESID 28 (T): N 120.628 120.628 119.975 0.653 RESID 28 (T): HA 4.843 4.843 4.588 0.255 RESID 28 (T): CA 60.566 60.566 61.247 -0.681 RESID 28 (T): CB 69.478 69.478 70.012 -0.534 RESID 28 (T): H 9.061 9.061 8.109 0.952 RESID 29 (G): N 115.787 115.787 113.657 2.130 RESID 29 (G): CA 44.316 44.316 44.171 0.145 RESID 29 (G): H 9.663 9.663 8.718 0.945 RESID 30 (I): N 123.084 123.084 125.850 -2.766 RESID 30 (I): HA 4.781 4.781 4.190 0.591 RESID 30 (I): CA 59.388 59.388 60.474 -1.086 RESID 30 (I): CB 36.883 36.883 39.156 -2.273 RESID 30 (I): H 7.914 7.914 8.025 -0.111 RESID 31 (F): N 125.209 125.209 125.394 -0.185 RESID 31 (F): HA 5.370 5.370 4.836 0.534 RESID 31 (F): CA 56.487 56.487 55.442 1.045 RESID 31 (F): CB 41.153 41.153 40.110 1.043 RESID 31 (F): H 8.316 8.316 8.012 0.304 RESID 32 (T): N 113.843 113.843 115.632 -1.789 RESID 32 (T): HA 4.409 4.409 4.112 0.297 RESID 32 (T): CA 64.157 64.157 65.680 -1.523 RESID 32 (T): CB 68.540 68.540 68.527 0.013 RESID 32 (T): H 9.335 9.335 8.818 0.517 RESID 33 (D): N 118.799 118.799 120.558 -1.759 RESID 33 (D): HA 4.622 4.622 4.640 -0.018 RESID 33 (D): CA 51.963 51.963 53.311 -1.348 RESID 33 (D): CB 38.494 38.494 39.982 -1.488 RESID 33 (D): H 7.689 7.689 7.909 -0.220 RESID 34 (N): N 112.999 112.999 115.084 -2.085 RESID 34 (N): HA 4.350 4.350 4.203 0.147 RESID 34 (N): CA 54.346 54.346 54.442 -0.096 RESID 34 (N): CB 36.490 36.490 36.451 0.039 RESID 34 (N): H 8.370 8.370 7.752 0.618 RESID 35 (S): N 115.544 115.544 114.658 0.886 RESID 35 (S): HA 4.410 4.410 4.634 -0.224 RESID 35 (S): CA 57.882 57.882 56.758 1.124 RESID 35 (S): CB 63.770 63.770 64.882 -1.112 RESID 35 (S): H 7.990 7.990 7.908 0.082 RESID 36 (N): N 116.055 116.055 125.211 -9.156 RESID 36 (N): CA 50.674 50.674 52.458 -1.784 RESID 36 (N): CB 41.799 41.799 39.736 2.063 RESID 36 (N): H 8.518 8.518 8.472 0.046 RESID 37 (S): N 113.193 113.193 116.523 -3.330 RESID 37 (S): HA 4.719 4.719 4.639 0.080 RESID 37 (S): CA 56.801 56.801 57.138 -0.337 RESID 37 (S): CB 64.872 64.872 65.990 -1.118 RESID 37 (S): H 8.667 8.667 8.332 0.335 RESID 38 (D): N 123.964 123.964 124.044 -0.080 RESID 38 (D): HA 4.982 4.982 4.737 0.245 RESID 38 (D): CA 54.201 54.201 53.471 0.730 RESID 38 (D): CB 39.929 39.929 40.484 -0.555 RESID 38 (D): H 8.849 8.849 8.698 0.151 RESID 39 (I): N 121.214 121.214 121.910 -0.696 RESID 39 (I): HA 4.876 4.876 3.775 1.101 RESID 39 (I): CA 59.707 59.707 61.766 -2.058 RESID 39 (I): CB 37.086 37.086 37.800 -0.714 RESID 39 (I): H 8.816 8.816 8.650 0.166 RESID 40 (T): N 122.861 122.861 114.664 8.197 RESID 40 (T): HA 4.289 4.289 4.176 0.113 RESID 40 (T): CB 68.527 68.527 68.696 -0.169 RESID 40 (T): H 8.679 8.679 7.973 0.706 RESID 41 (D): N 114.076 114.076 118.875 -4.799 RESID 41 (D): HA 3.697 3.697 4.654 -0.957 RESID 41 (D): CA 53.478 53.478 54.507 -1.029 RESID 41 (D): CB 38.718 38.718 40.963 -2.245 RESID 41 (D): H 8.539 8.539 8.494 0.045 RESID 42 (Q): N 117.086 117.086 116.880 0.206 RESID 42 (Q): HA 4.146 4.146 4.109 0.037 RESID 42 (Q): CA 55.536 55.536 55.941 -0.405 RESID 42 (Q): CB 30.216 30.216 26.852 3.364 RESID 42 (Q): H 7.718 7.718 7.208 0.510 RESID 43 (V): N 109.916 109.916 120.585 -10.669 RESID 43 (V): HA 4.091 4.091 4.156 -0.065 RESID 43 (V): CA 58.840 58.840 62.735 -3.895 RESID 43 (V): CB 31.273 31.273 32.038 -0.765 RESID 43 (V): H 6.902 6.902 8.197 -1.295 RESID 44 (T): N 116.270 116.270 119.034 -2.764 RESID 44 (T): HA 4.311 4.311 4.048 0.263 RESID 44 (T): CA 61.651 61.651 61.882 -0.231 RESID 44 (T): CB 68.890 68.890 68.207 0.683 RESID 44 (T): H 8.787 8.787 8.015 0.772 RESID 45 (W): N 132.099 132.099 125.503 6.596 RESID 45 (W): HA 5.246 5.246 5.289 -0.043 RESID 45 (W): CA 55.387 55.387 54.998 0.389 RESID 45 (W): CB 30.077 30.077 30.683 -0.606 RESID 45 (W): H 10.351 10.351 7.680 2.671 RESID 46 (D): N 121.897 121.897 123.687 -1.790 RESID 46 (D): HA 4.859 4.859 4.976 -0.117 RESID 46 (D): CA 52.797 52.797 53.452 -0.655 RESID 46 (D): CB 45.075 45.075 44.657 0.418 RESID 46 (D): H 9.471 9.471 8.268 1.203 RESID 47 (S): N 113.805 113.805 117.891 -4.086 RESID 47 (S): HA 5.044 5.044 4.843 0.201 RESID 47 (S): CA 53.059 53.059 56.705 -3.646 RESID 47 (S): CB 64.880 64.880 65.296 -0.416 RESID 47 (S): H 8.502 8.502 8.416 0.086 RESID 48 (S): N 119.614 119.614 119.683 -0.069 RESID 48 (S): HA 4.281 4.281 4.569 -0.288 RESID 48 (S): CA 59.404 59.404 58.465 0.939 RESID 48 (S): CB 62.026 62.026 64.631 -2.605 RESID 48 (S): H 8.518 8.518 8.518 -0.000 RESID 49 (N): N 118.260 118.260 116.543 1.717 RESID 49 (N): HA 4.895 4.895 4.591 0.304 RESID 49 (N): CA 52.841 52.841 54.535 -1.694 RESID 49 (N): CB 37.720 37.720 38.506 -0.786 RESID 49 (N): H 7.816 7.816 8.503 -0.687 RESID 50 (T): N 119.289 119.289 113.481 5.808 RESID 50 (T): HA 4.567 4.567 4.560 0.007 RESID 50 (T): CA 62.137 62.137 61.921 0.216 RESID 50 (T): CB 67.100 67.100 69.002 -1.902 RESID 50 (T): H 9.048 9.048 8.342 0.706 RESID 51 (D): N 118.825 118.825 122.628 -3.803 RESID 51 (D): HA 4.577 4.577 4.734 -0.157 RESID 51 (D): CA 54.690 54.690 55.278 -0.588 RESID 51 (D): CB 39.658 39.658 42.286 -2.628 RESID 51 (D): H 8.251 8.251 8.147 0.104 RESID 52 (I): N 118.410 118.410 120.913 -2.503 RESID 52 (I): HA 3.926 3.926 4.365 -0.439 RESID 52 (I): CA 61.681 61.681 60.610 1.071 RESID 52 (I): CB 38.896 38.896 38.703 0.193 RESID 52 (I): H 7.169 7.169 8.161 -0.992 RESID 53 (L): N 120.129 120.129 122.921 -2.792 RESID 53 (L): HA 5.022 5.022 4.969 0.053 RESID 53 (L): CA 53.281 53.281 53.709 -0.428 RESID 53 (L): CB 46.405 46.405 44.184 2.221 RESID 53 (L): H 7.876 7.876 7.847 0.029 RESID 54 (S): N 122.249 122.249 119.845 2.404 RESID 54 (S): HA 4.954 4.954 4.810 0.144 RESID 54 (S): CA 54.724 54.724 57.729 -3.005 RESID 54 (S): CB 64.417 64.417 65.227 -0.810 RESID 54 (S): H 8.650 8.650 8.705 -0.055 RESID 55 (I): N 123.973 123.973 123.205 0.768 RESID 55 (I): HA 4.902 4.902 4.873 0.029 RESID 55 (I): CA 58.868 58.868 58.784 0.084 RESID 55 (I): CB 41.418 41.418 39.408 2.010 RESID 55 (I): H 9.081 9.081 8.477 0.604 RESID 56 (S): N 119.541 119.541 122.612 -3.071 RESID 56 (S): HA 4.384 4.384 4.325 0.059 RESID 56 (S): CA 56.626 56.626 57.596 -0.970 RESID 56 (S): CB 63.106 63.106 65.083 -1.977 RESID 56 (S): H 7.905 7.905 8.817 -0.912 RESID 57 (N): N 124.208 124.208 123.561 0.647 RESID 57 (N): HA 5.016 5.016 4.778 0.238 RESID 57 (N): CA 52.469 52.469 52.523 -0.053 RESID 57 (N): CB 40.090 40.090 39.840 0.250 RESID 57 (N): H 8.945 8.945 8.112 0.833 RESID 58 (A): N 124.301 124.301 120.998 3.303 RESID 58 (A): HA 4.134 4.134 4.266 -0.132 RESID 58 (A): CA 51.287 51.287 52.967 -1.680 RESID 58 (A): CB 18.354 18.354 19.408 -1.054 RESID 58 (A): H 8.150 8.150 7.310 0.840 RESID 59 (S): N 113.293 113.293 114.162 -0.869 RESID 59 (S): HA 4.706 4.706 4.134 0.572 RESID 59 (S): CA 60.003 60.003 60.591 -0.588 RESID 59 (S): CB 62.574 62.574 63.368 -0.794 RESID 59 (S): H 8.377 8.377 8.203 0.174 RESID 60 (D): N 116.272 116.272 113.962 2.310 RESID 60 (D): HA 4.671 4.671 4.655 0.016 RESID 60 (D): CA 52.759 52.759 53.570 -0.811 RESID 60 (D): CB 39.712 39.712 41.684 -1.972 RESID 60 (D): H 8.310 8.310 7.356 0.954 RESID 61 (S): N 112.651 112.651 116.049 -3.398 RESID 61 (S): HA 4.630 4.630 4.171 0.459 RESID 61 (S): CA 56.180 56.180 60.931 -4.750 RESID 61 (S): CB 61.843 61.843 63.713 -1.870 RESID 61 (S): H 7.588 7.588 8.486 -0.898 RESID 62 (H): N 119.790 119.790 117.322 2.468 RESID 62 (H): HA 4.046 4.046 4.581 -0.535 RESID 62 (H): CA 56.919 56.919 55.483 1.437 RESID 62 (H): CB 27.524 27.524 29.624 -2.100 RESID 62 (H): H 8.030 8.030 7.806 0.224 RESID 63 (G): N 113.297 113.297 109.997 3.300 RESID 63 (G): CA 43.653 43.653 44.125 -0.472 RESID 63 (G): H 8.733 8.733 8.639 0.094 RESID 64 (L): N 120.663 120.663 127.375 -6.712 RESID 64 (L): HA 4.386 4.386 4.781 -0.395 RESID 64 (L): CA 54.893 54.893 53.975 0.918 RESID 64 (L): CB 41.463 41.463 42.419 -0.956 RESID 64 (L): H 7.680 7.680 8.345 -0.665 RESID 65 (A): N 108.347 108.347 127.292 -18.945 RESID 65 (A): HA 5.402 5.402 4.756 0.646 RESID 65 (A): CA 49.267 49.267 50.403 -1.135 RESID 65 (A): CB 21.555 21.555 21.255 0.301 RESID 65 (A): H 9.874 9.874 8.637 1.237 RESID 66 (S): N 115.950 115.950 119.622 -3.672 RESID 66 (S): HA 4.906 4.906 5.537 -0.631 RESID 66 (S): CA 56.645 56.645 56.644 0.001 RESID 66 (S): CB 63.823 63.823 66.407 -2.584 RESID 66 (S): H 8.938 8.938 8.736 0.202 RESID 67 (T): N 113.595 113.595 117.663 -4.068 RESID 67 (T): HA 4.649 4.649 4.987 -0.338 RESID 67 (T): CA 59.216 59.216 60.569 -1.353 RESID 67 (T): CB 69.006 69.006 71.403 -2.397 RESID 67 (T): H 8.257 8.257 8.104 0.153 RESID 68 (L): N 124.152 124.152 124.950 -0.798 RESID 68 (L): HA 4.362 4.362 4.835 -0.473 RESID 68 (L): CA 55.112 55.112 53.751 1.361 RESID 68 (L): CB 42.915 42.915 44.137 -1.222 RESID 68 (L): H 8.616 8.616 8.819 -0.202 RESID 69 (N): N 115.820 115.820 118.353 -2.533 RESID 69 (N): HA 4.660 4.660 4.817 -0.157 RESID 69 (N): CA 51.456 51.456 52.357 -0.901 RESID 69 (N): CB 42.306 42.306 40.459 1.847 RESID 69 (N): H 7.965 7.965 7.656 0.309 RESID 70 (Q): N 114.562 114.562 117.627 -3.065 RESID 70 (Q): HA 3.926 3.926 4.501 -0.575 RESID 70 (Q): CA 55.237 55.237 55.142 0.095 RESID 70 (Q): CB 29.006 29.006 30.352 -1.347 RESID 70 (Q): H 8.287 8.287 8.451 -0.164 RESID 71 (G): N 108.005 108.005 114.332 -6.327 RESID 71 (G): CA 43.686 43.686 45.297 -1.611 RESID 71 (G): H 8.520 8.520 8.587 -0.067 RESID 72 (N): N 117.787 117.787 121.065 -3.278 RESID 72 (N): HA 5.473 5.473 5.093 0.380 RESID 72 (N): CA 51.691 51.691 52.579 -0.888 RESID 72 (N): CB 39.896 39.896 41.600 -1.704 RESID 72 (N): H 8.420 8.420 8.338 0.082 RESID 73 (V): N 115.846 115.846 123.362 -7.516 RESID 73 (V): HA 4.527 4.527 4.376 0.151 RESID 73 (V): CA 58.975 58.975 60.963 -1.988 RESID 73 (V): CB 35.179 35.179 36.065 -0.886 RESID 73 (V): H 8.990 8.990 9.434 -0.444 RESID 74 (K): N 123.195 123.195 124.770 -1.575 RESID 74 (K): HA 5.154 5.154 5.107 0.047 RESID 74 (K): CA 53.881 53.881 54.738 -0.857 RESID 74 (K): CB 33.597 33.597 34.873 -1.276 RESID 74 (K): H 8.715 8.715 8.440 0.275 RESID 75 (V): N 129.521 129.521 126.739 2.782 RESID 75 (V): HA 4.543 4.543 4.662 -0.119 RESID 75 (V): CA 60.816 60.816 61.541 -0.724 RESID 75 (V): CB 32.483 32.483 33.116 -0.633 RESID 75 (V): H 8.975 8.975 9.247 -0.272 RESID 76 (T): N 120.544 120.544 124.037 -3.493 RESID 76 (T): HA 5.067 5.067 4.627 0.440 RESID 76 (T): CA 59.783 59.783 61.564 -1.781 RESID 76 (T): CB 70.733 70.733 69.784 0.949 RESID 76 (T): H 8.650 8.650 8.395 0.255 RESID 77 (A): N 126.453 126.453 129.081 -2.628 RESID 77 (A): HA 4.380 4.380 5.547 -1.167 RESID 77 (A): CA 48.430 48.430 50.822 -2.393 RESID 77 (A): CB 20.544 20.544 22.836 -2.292 RESID 77 (A): H 8.674 8.674 8.351 0.323 RESID 78 (S): N 113.566 113.566 117.574 -4.008 RESID 78 (S): HA 5.377 5.377 4.771 0.606 RESID 78 (S): CA 56.077 56.077 57.840 -1.763 RESID 78 (S): CB 65.730 65.730 66.146 -0.416 RESID 78 (S): H 8.116 8.116 8.570 -0.454 RESID 79 (I): N 121.070 121.070 122.629 -1.559 RESID 79 (I): HA 4.148 4.148 4.457 -0.309 RESID 79 (I): CA 61.124 61.124 60.347 0.777 RESID 79 (I): CB 38.809 38.809 40.910 -2.102 RESID 79 (I): H 8.446 8.446 8.351 0.095 RESID 80 (G): N 117.155 117.155 115.332 1.823 RESID 80 (G): CA 46.006 46.006 46.588 -0.582 RESID 80 (G): H 8.899 8.899 8.755 0.144 RESID 81 (G): N 110.715 110.715 111.320 -0.605 RESID 81 (G): CA 44.378 44.378 44.906 -0.528 RESID 81 (G): H 8.742 8.742 8.398 0.344 RESID 82 (I): N 124.113 124.113 121.447 2.666 RESID 82 (I): HA 4.202 4.202 4.269 -0.067 RESID 82 (I): CA 59.033 59.033 60.051 -1.018 RESID 82 (I): CB 36.777 36.777 38.459 -1.682 RESID 82 (I): H 8.188 8.188 7.928 0.260 RESID 83 (Q): N 122.453 122.453 122.586 -0.133 RESID 83 (Q): HA 5.396 5.396 5.148 0.248 RESID 83 (Q): CA 53.020 53.020 54.168 -1.148 RESID 83 (Q): CB 32.515 32.515 33.176 -0.661 RESID 83 (Q): H 8.423 8.423 8.263 0.160 RESID 84 (G): N 111.436 111.436 106.812 4.624 RESID 84 (G): CA 43.698 43.698 45.371 -1.673 RESID 84 (G): H 8.931 8.931 8.816 0.115 RESID 85 (S): N 113.877 113.877 114.811 -0.934 RESID 85 (S): HA 5.843 5.843 5.253 0.590 RESID 85 (S): CA 56.264 56.264 56.536 -0.272 RESID 85 (S): CB 66.946 66.946 67.060 -0.114 RESID 85 (S): H 8.710 8.710 8.105 0.605 RESID 86 (T): N 115.389 115.389 117.511 -2.122 RESID 86 (T): HA 4.772 4.772 4.313 0.459 RESID 86 (T): CA 60.313 60.313 61.724 -1.411 RESID 86 (T): CB 69.852 69.852 71.668 -1.816 RESID 86 (T): H 8.854 8.854 8.603 0.251 RESID 87 (D): N 124.622 124.622 124.340 0.282 RESID 87 (D): HA 5.438 5.438 4.849 0.589 RESID 87 (D): CA 53.796 53.796 53.416 0.380 RESID 87 (D): CB 42.010 42.010 42.133 -0.123 RESID 87 (D): H 7.953 7.953 8.581 -0.628 RESID 88 (F): N 123.577 123.577 126.168 -2.591 RESID 88 (F): HA 4.933 4.933 5.041 -0.108 RESID 88 (F): CA 56.968 56.968 56.800 0.168 RESID 88 (F): CB 42.884 42.884 42.636 0.248 RESID 88 (F): H 9.094 9.094 9.311 -0.217 RESID 89 (K): N 126.966 126.966 125.670 1.296 RESID 89 (K): HA 5.037 5.037 4.810 0.227 RESID 89 (K): CA 53.889 53.889 55.275 -1.386 RESID 89 (K): CB 34.669 34.669 34.965 -0.296 RESID 89 (K): H 7.269 7.269 8.353 -1.084 RESID 90 (V): N 126.146 126.146 129.489 -3.343 RESID 90 (V): HA 5.008 5.008 4.930 0.078 RESID 90 (V): CA 59.547 59.547 61.490 -1.943 RESID 90 (V): CB 30.948 30.948 32.257 -1.309 RESID 90 (V): H 9.086 9.086 8.131 0.955 RESID 91 (T): N 120.506 120.506 118.373 2.133 RESID 91 (T): HA 4.568 4.568 4.589 -0.021 RESID 91 (T): CA 59.348 59.348 60.502 -1.154 RESID 91 (T): CB 68.970 68.970 71.227 -2.257 RESID 91 (T): H 8.757 8.757 8.222 0.535 N HA C CA CB H RESID 3 (A): -0.481 0.186 ----- -2.620 1.162 0.230 RESID 4 (A): -0.622 0.487 ----- -0.850 0.898 0.271 RESID 5 (L): 0.158 0.329 ----- 0.042 -0.006 1.358 RESID 6 (V): 1.311 -0.131 ----- -0.240 -0.684 0.885 RESID 7 (S): -0.669 -0.365 ----- -1.913 -1.071 -0.267 RESID 8 (I): -1.227 -0.258 ----- -0.067 0.265 -0.141 RESID 9 (S): 2.394 0.087 ----- -2.354 0.301 0.427 RESID 10 (V): 1.598 0.387 ----- 0.592 0.086 0.376 RESID 11 (S): -2.493 ----- ----- ----- 0.993 0.762 RESID 12 (P): ----- 0.571 ----- -1.497 2.132 ----- RESID 13 (T): -1.063 0.372 ----- -1.242 -0.776 0.492 RESID 14 (N): -1.737 -0.037 ----- -0.241 -2.676 -0.023 RESID 15 (S): -5.164 -0.091 ----- -1.633 -1.074 0.735 RESID 16 (T): 0.653 0.355 ----- -2.843 0.366 -0.310 RESID 17 (V): -0.987 -0.134 ----- 0.136 -0.621 -0.763 RESID 18 (A): -2.470 -0.166 ----- -0.953 -0.780 -0.641 RESID 19 (K): -1.073 -0.442 ----- 1.040 -0.628 -0.506 RESID 20 (G): 4.416 ----- ----- -1.843 ----- -0.050 RESID 21 (L): 0.457 -0.156 ----- -0.061 -6.004 0.332 RESID 22 (Q): -2.273 0.121 ----- -0.109 -0.586 -0.137 RESID 23 (E): -5.158 -0.126 ----- -2.358 -0.559 -0.433 RESID 24 (N): 2.450 -0.007 ----- 0.210 0.192 0.812 RESID 25 (F): 1.458 -0.069 ----- 0.973 -2.223 0.037 RESID 26 (K): 0.149 0.567 ----- -2.789 -1.479 0.826 RESID 27 (A): -1.344 0.124 ----- -2.514 -0.661 0.797 RESID 28 (T): 0.653 0.255 ----- -0.681 -0.534 0.952 RESID 29 (G): 2.130 ----- ----- 0.145 ----- 0.945 RESID 30 (I): -2.766 0.591 ----- -1.086 -2.273 -0.111 RESID 31 (F): -0.185 0.534 ----- 1.045 1.043 0.304 RESID 32 (T): -1.789 0.297 ----- -1.523 0.013 0.517 RESID 33 (D): -1.759 -0.018 ----- -1.348 -1.488 -0.220 RESID 34 (N): -2.085 0.147 ----- -0.096 0.039 0.618 RESID 35 (S): 0.886 -0.224 ----- 1.124 -1.112 0.082 RESID 36 (N): -9.156 ----- ----- -1.784 2.063 0.046 RESID 37 (S): -3.330 0.080 ----- -0.337 -1.118 0.335 RESID 38 (D): -0.080 0.245 ----- 0.730 -0.555 0.151 RESID 39 (I): -0.696 1.101 ----- -2.058 -0.714 0.166 RESID 40 (T): 8.197 0.113 ----- ----- -0.169 0.706 RESID 41 (D): -4.799 -0.957 ----- -1.029 -2.245 0.045 RESID 42 (Q): 0.206 0.037 ----- -0.405 3.364 0.510 RESID 43 (V): -10.669 -0.065 ----- -3.895 -0.765 -1.295 RESID 44 (T): -2.764 0.263 ----- -0.231 0.683 0.772 RESID 45 (W): 6.596 -0.043 ----- 0.389 -0.606 2.671 RESID 46 (D): -1.790 -0.117 ----- -0.655 0.418 1.203 RESID 47 (S): -4.086 0.201 ----- -3.646 -0.416 0.086 RESID 48 (S): -0.069 -0.288 ----- 0.939 -2.605 -0.000 RESID 49 (N): 1.717 0.304 ----- -1.694 -0.786 -0.687 RESID 50 (T): 5.808 0.007 ----- 0.216 -1.902 0.706 RESID 51 (D): -3.803 -0.157 ----- -0.588 -2.628 0.104 RESID 52 (I): -2.503 -0.439 ----- 1.071 0.193 -0.992 RESID 53 (L): -2.792 0.053 ----- -0.428 2.221 0.029 RESID 54 (S): 2.404 0.144 ----- -3.005 -0.810 -0.055 RESID 55 (I): 0.768 0.029 ----- 0.084 2.010 0.604 RESID 56 (S): -3.071 0.059 ----- -0.970 -1.977 -0.912 RESID 57 (N): 0.647 0.238 ----- -0.053 0.250 0.833 RESID 58 (A): 3.303 -0.132 ----- -1.680 -1.054 0.840 RESID 59 (S): -0.869 0.572 ----- -0.588 -0.794 0.174 RESID 60 (D): 2.310 0.016 ----- -0.811 -1.972 0.954 RESID 61 (S): -3.398 0.459 ----- -4.750 -1.870 -0.898 RESID 62 (H): 2.468 -0.535 ----- 1.437 -2.100 0.224 RESID 63 (G): 3.300 ----- ----- -0.472 ----- 0.094 RESID 64 (L): -6.712 -0.395 ----- 0.918 -0.956 -0.665 RESID 65 (A): -18.945 0.646 ----- -1.135 0.301 1.237 RESID 66 (S): -3.672 -0.631 ----- 0.001 -2.584 0.202 RESID 67 (T): -4.068 -0.338 ----- -1.353 -2.397 0.153 RESID 68 (L): -0.798 -0.473 ----- 1.361 -1.222 -0.202 RESID 69 (N): -2.533 -0.157 ----- -0.901 1.847 0.309 RESID 70 (Q): -3.065 -0.575 ----- 0.095 -1.347 -0.164 RESID 71 (G): -6.327 ----- ----- -1.611 ----- -0.067 RESID 72 (N): -3.278 0.380 ----- -0.888 -1.704 0.082 RESID 73 (V): -7.516 0.151 ----- -1.988 -0.886 -0.444 RESID 74 (K): -1.575 0.047 ----- -0.857 -1.276 0.275 RESID 75 (V): 2.782 -0.119 ----- -0.724 -0.633 -0.272 RESID 76 (T): -3.493 0.440 ----- -1.781 0.949 0.255 RESID 77 (A): -2.628 -1.167 ----- -2.393 -2.292 0.323 RESID 78 (S): -4.008 0.606 ----- -1.763 -0.416 -0.454 RESID 79 (I): -1.559 -0.309 ----- 0.777 -2.102 0.095 RESID 80 (G): 1.823 ----- ----- -0.582 ----- 0.144 RESID 81 (G): -0.605 ----- ----- -0.528 ----- 0.344 RESID 82 (I): 2.666 -0.067 ----- -1.018 -1.682 0.260 RESID 83 (Q): -0.133 0.248 ----- -1.148 -0.661 0.160 RESID 84 (G): 4.624 ----- ----- -1.673 ----- 0.115 RESID 85 (S): -0.934 0.590 ----- -0.272 -0.114 0.605 RESID 86 (T): -2.122 0.459 ----- -1.411 -1.816 0.251 RESID 87 (D): 0.282 0.589 ----- 0.380 -0.123 -0.628 RESID 88 (F): -2.591 -0.108 ----- 0.168 0.248 -0.217 RESID 89 (K): 1.296 0.227 ----- -1.386 -0.296 -1.084 RESID 90 (V): -3.343 0.078 ----- -1.943 -1.309 0.955 RESID 91 (T): 2.133 -0.021 ----- -1.154 -2.257 0.535 DATA CS_STAT_INFO N RMS: 3.856 ppm Count: 88 Average Difference: 1.103 +/- 3.716 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 94 Average Difference: -0.035 +/- 0.419 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: 1.488 ppm Count: 88 Average Difference: 0.846 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 83 Average Difference: 0.666 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 88 Average Difference: -0.189 +/- 0.608 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.526 -0.255 RESID 2 (P): CA 61.221 61.221 62.743 -1.522 RESID 2 (P): CB 31.416 31.416 32.264 -0.848 RESID 3 (A): N 123.801 123.801 122.935 0.866 RESID 3 (A): HA 4.206 4.206 4.449 -0.243 RESID 3 (A): CA 51.395 51.395 51.808 -0.413 RESID 3 (A): CB 18.840 18.840 21.329 -2.490 RESID 3 (A): H 8.647 8.647 8.247 0.400 RESID 4 (A): N 124.058 124.058 125.195 -1.137 RESID 4 (A): HA 4.679 4.679 4.448 0.231 RESID 4 (A): CA 50.022 50.022 51.528 -1.506 RESID 4 (A): CB 19.897 19.897 19.491 0.406 RESID 4 (A): H 8.239 8.239 8.247 -0.008 RESID 5 (L): N 124.019 124.019 121.214 2.805 RESID 5 (L): HA 3.372 3.372 3.580 -0.208 RESID 5 (L): CA 55.008 55.008 55.032 -0.024 RESID 5 (L): CB 41.242 41.242 42.229 -0.987 RESID 5 (L): H 8.560 8.560 7.955 0.605 RESID 6 (V): N 123.358 123.358 122.820 0.538 RESID 6 (V): HA 4.101 4.101 4.274 -0.173 RESID 6 (V): CA 62.340 62.340 63.087 -0.747 RESID 6 (V): CB 32.948 32.948 33.422 -0.474 RESID 6 (V): H 9.119 9.119 8.361 0.758 RESID 7 (S): N 112.139 112.139 111.884 0.255 RESID 7 (S): HA 4.445 4.445 4.802 -0.357 RESID 7 (S): CA 56.349 56.349 58.107 -1.758 RESID 7 (S): CB 64.361 64.361 65.401 -1.040 RESID 7 (S): H 7.680 7.680 7.870 -0.190 RESID 8 (I): N 118.677 118.677 119.931 -1.254 RESID 8 (I): HA 4.681 4.681 4.583 0.098 RESID 8 (I): CA 59.146 59.146 59.228 -0.083 RESID 8 (I): CB 41.674 41.674 42.245 -0.571 RESID 8 (I): H 8.354 8.354 8.185 0.169 RESID 9 (S): N 121.319 121.319 121.882 -0.563 RESID 9 (S): HA 4.859 4.859 4.775 0.084 RESID 9 (S): CA 55.381 55.381 56.612 -1.232 RESID 9 (S): CB 64.243 64.243 63.410 0.833 RESID 9 (S): H 9.028 9.028 8.671 0.357 RESID 10 (V): N 127.508 127.508 128.732 -1.224 RESID 10 (V): HA 5.051 5.051 4.638 0.413 RESID 10 (V): CA 60.912 60.912 61.688 -0.776 RESID 10 (V): CB 33.387 33.387 33.768 -0.381 RESID 10 (V): H 8.911 8.911 8.592 0.319 RESID 11 (S): N 121.861 121.861 123.516 -1.655 RESID 11 (S): CB 64.373 64.373 62.994 1.379 RESID 11 (S): H 9.205 9.205 8.308 0.897 RESID 12 (P): HA 4.710 4.710 4.591 0.119 RESID 12 (P): CA 60.899 60.899 62.511 -1.611 RESID 12 (P): CB 34.089 34.089 32.145 1.944 RESID 13 (T): N 116.138 116.138 116.429 -0.291 RESID 13 (T): HA 4.766 4.766 4.477 0.289 RESID 13 (T): CA 60.153 60.153 61.232 -1.079 RESID 13 (T): CB 69.426 69.426 70.135 -0.709 RESID 13 (T): H 8.679 8.679 8.338 0.341 RESID 14 (N): N 124.457 124.457 124.676 -0.219 RESID 14 (N): HA 4.697 4.697 4.948 -0.251 RESID 14 (N): CA 53.128 53.128 52.555 0.573 RESID 14 (N): CB 36.593 36.593 38.320 -1.727 RESID 14 (N): H 8.710 8.710 8.850 -0.140 RESID 15 (S): N 113.672 113.672 118.264 -4.592 RESID 15 (S): HA 4.651 4.651 4.772 -0.121 RESID 15 (S): CA 55.644 55.644 57.118 -1.474 RESID 15 (S): CB 63.953 63.953 64.976 -1.023 RESID 15 (S): H 9.127 9.127 8.667 0.460 RESID 16 (T): N 113.578 113.578 113.745 -0.167 RESID 16 (T): HA 4.975 4.975 4.849 0.126 RESID 16 (T): CA 58.445 58.445 60.517 -2.072 RESID 16 (T): CB 70.534 70.534 70.705 -0.171 RESID 16 (T): H 7.962 7.962 8.170 -0.208 RESID 17 (V): N 121.480 121.480 121.076 0.404 RESID 17 (V): HA 4.322 4.322 4.440 -0.118 RESID 17 (V): CA 59.937 59.937 60.388 -0.451 RESID 17 (V): CB 35.404 35.404 35.685 -0.281 RESID 17 (V): H 7.969 7.969 8.812 -0.843 RESID 18 (A): N 126.013 126.013 127.400 -1.387 RESID 18 (A): HA 4.175 4.175 4.557 -0.382 RESID 18 (A): CA 50.963 50.963 52.092 -1.129 RESID 18 (A): CB 18.922 18.922 19.858 -0.936 RESID 18 (A): H 7.756 7.756 8.313 -0.557 RESID 19 (K): N 119.740 119.740 120.666 -0.926 RESID 19 (K): HA 3.489 3.489 3.941 -0.452 RESID 19 (K): CA 57.772 57.772 56.709 1.063 RESID 19 (K): CB 31.602 31.602 31.982 -0.380 RESID 19 (K): H 7.892 7.892 8.121 -0.229 RESID 20 (G): N 116.706 116.706 112.232 4.474 RESID 20 (G): CA 43.763 43.763 45.184 -1.421 RESID 20 (G): H 8.615 8.615 8.614 0.001 RESID 21 (L): N 123.004 123.004 123.190 -0.186 RESID 21 (L): HA 4.590 4.590 4.477 0.113 RESID 21 (L): CA 53.365 53.365 54.164 -0.799 RESID 21 (L): CB 40.962 40.962 46.597 -5.635 RESID 21 (L): H 8.013 8.013 7.788 0.225 RESID 22 (Q): N 117.502 117.502 117.886 -0.384 RESID 22 (Q): HA 5.126 5.126 4.887 0.239 RESID 22 (Q): CA 53.669 53.669 53.724 -0.055 RESID 22 (Q): CB 30.914 30.914 31.432 -0.518 RESID 22 (Q): H 8.223 8.223 8.228 -0.005 RESID 23 (E): N 118.123 118.123 122.256 -4.133 RESID 23 (E): HA 4.562 4.562 4.479 0.083 RESID 23 (E): CA 52.867 52.867 54.611 -1.744 RESID 23 (E): CB 32.874 32.874 32.345 0.529 RESID 23 (E): H 8.188 8.188 8.077 0.111 RESID 24 (N): N 125.843 125.843 122.246 3.597 RESID 24 (N): HA 4.777 4.777 4.649 0.128 RESID 24 (N): CA 52.511 52.511 53.013 -0.502 RESID 24 (N): CB 39.746 39.746 38.975 0.771 RESID 24 (N): H 9.391 9.391 8.519 0.872 RESID 25 (F): N 122.822 122.822 120.334 2.488 RESID 25 (F): HA 4.650 4.650 4.648 0.002 RESID 25 (F): CA 57.123 57.123 56.788 0.335 RESID 25 (F): CB 39.059 39.059 41.190 -2.131 RESID 25 (F): H 8.059 8.059 8.462 -0.403 RESID 26 (K): N 119.114 119.114 119.053 0.061 RESID 26 (K): HA 5.244 5.244 4.734 0.510 RESID 26 (K): CA 52.976 52.976 56.030 -3.054 RESID 26 (K): CB 34.661 34.661 35.744 -1.083 RESID 26 (K): H 9.255 9.255 8.546 0.709 RESID 27 (A): N 125.586 125.586 127.388 -1.802 RESID 27 (A): HA 5.263 5.263 5.271 -0.008 RESID 27 (A): CA 48.817 48.817 51.068 -2.251 RESID 27 (A): CB 21.160 21.160 22.155 -0.995 RESID 27 (A): H 9.119 9.119 8.977 0.142 RESID 28 (T): N 120.628 120.628 118.589 2.039 RESID 28 (T): HA 4.843 4.843 4.524 0.319 RESID 28 (T): CA 60.566 60.566 61.030 -0.464 RESID 28 (T): CB 69.478 69.478 69.463 0.015 RESID 28 (T): H 9.061 9.061 8.648 0.413 RESID 29 (G): N 115.787 115.787 113.342 2.445 RESID 29 (G): CA 44.316 44.316 44.229 0.087 RESID 29 (G): H 9.663 9.663 8.453 1.210 RESID 30 (I): N 123.084 123.084 126.308 -3.224 RESID 30 (I): HA 4.781 4.781 4.131 0.650 RESID 30 (I): CA 59.388 59.388 60.542 -1.154 RESID 30 (I): CB 36.883 36.883 39.647 -2.764 RESID 30 (I): H 7.914 7.914 7.784 0.130 RESID 31 (F): N 125.209 125.209 125.219 -0.010 RESID 31 (F): HA 5.370 5.370 4.948 0.422 RESID 31 (F): CA 56.487 56.487 55.876 0.611 RESID 31 (F): CB 41.153 41.153 40.952 0.201 RESID 31 (F): H 8.316 8.316 8.478 -0.162 RESID 32 (T): N 113.843 113.843 118.482 -4.639 RESID 32 (T): HA 4.409 4.409 4.177 0.232 RESID 32 (T): CA 64.157 64.157 65.008 -0.851 RESID 32 (T): CB 68.540 68.540 68.438 0.102 RESID 32 (T): H 9.335 9.335 9.015 0.320 RESID 33 (D): N 118.799 118.799 120.112 -1.313 RESID 33 (D): HA 4.622 4.622 4.677 -0.055 RESID 33 (D): CA 51.963 51.963 54.516 -2.553 RESID 33 (D): CB 38.494 38.494 40.883 -2.389 RESID 33 (D): H 7.689 7.689 7.824 -0.135 RESID 34 (N): N 112.999 112.999 115.156 -2.157 RESID 34 (N): HA 4.350 4.350 4.411 -0.061 RESID 34 (N): CA 54.346 54.346 54.562 -0.216 RESID 34 (N): CB 36.490 36.490 36.941 -0.451 RESID 34 (N): H 8.370 8.370 8.070 0.300 RESID 35 (S): N 115.544 115.544 114.077 1.467 RESID 35 (S): HA 4.410 4.410 4.710 -0.300 RESID 35 (S): CA 57.882 57.882 57.596 0.286 RESID 35 (S): CB 63.770 63.770 63.776 -0.006 RESID 35 (S): H 7.990 7.990 8.305 -0.315 RESID 36 (N): N 116.055 116.055 120.524 -4.469 RESID 36 (N): CA 50.674 50.674 53.074 -2.400 RESID 36 (N): CB 41.799 41.799 39.715 2.084 RESID 36 (N): H 8.518 8.518 8.389 0.129 RESID 37 (S): N 113.193 113.193 115.496 -2.303 RESID 37 (S): HA 4.719 4.719 4.702 0.017 RESID 37 (S): CA 56.801 56.801 57.369 -0.568 RESID 37 (S): CB 64.872 64.872 65.748 -0.876 RESID 37 (S): H 8.667 8.667 8.844 -0.177 RESID 38 (D): N 123.964 123.964 121.432 2.532 RESID 38 (D): HA 4.982 4.982 4.647 0.335 RESID 38 (D): CA 54.201 54.201 54.390 -0.189 RESID 38 (D): CB 39.929 39.929 40.080 -0.151 RESID 38 (D): H 8.849 8.849 8.546 0.303 RESID 39 (I): N 121.214 121.214 116.382 4.832 RESID 39 (I): HA 4.876 4.876 3.862 1.014 RESID 39 (I): CA 59.707 59.707 61.768 -2.061 RESID 39 (I): CB 37.086 37.086 35.673 1.413 RESID 39 (I): H 8.816 8.816 8.497 0.319 RESID 40 (T): N 122.861 122.861 116.144 6.717 RESID 40 (T): HA 4.289 4.289 4.154 0.135 RESID 40 (T): CB 68.527 68.527 68.701 -0.174 RESID 40 (T): H 8.679 8.679 8.254 0.425 RESID 41 (D): N 114.076 114.076 119.629 -5.553 RESID 41 (D): HA 3.697 3.697 4.740 -1.043 RESID 41 (D): CA 53.478 53.478 53.729 -0.251 RESID 41 (D): CB 38.718 38.718 40.812 -2.094 RESID 41 (D): H 8.539 8.539 8.211 0.328 RESID 42 (Q): N 117.086 117.086 117.424 -0.338 RESID 42 (Q): HA 4.146 4.146 4.020 0.126 RESID 42 (Q): CA 55.536 55.536 56.273 -0.737 RESID 42 (Q): CB 30.216 30.216 27.922 2.294 RESID 42 (Q): H 7.718 7.718 7.922 -0.204 RESID 43 (V): N 109.916 109.916 123.827 -13.911 RESID 43 (V): HA 4.091 4.091 4.295 -0.204 RESID 43 (V): CA 58.840 58.840 61.456 -2.616 RESID 43 (V): CB 31.273 31.273 33.058 -1.785 RESID 43 (V): H 6.902 6.902 8.412 -1.510 RESID 44 (T): N 116.270 116.270 124.543 -8.273 RESID 44 (T): HA 4.311 4.311 4.376 -0.065 RESID 44 (T): CA 61.651 61.651 62.111 -0.459 RESID 44 (T): CB 68.890 68.890 68.927 -0.037 RESID 44 (T): H 8.787 8.787 7.974 0.813 RESID 45 (W): N 132.099 132.099 124.417 7.682 RESID 45 (W): HA 5.246 5.246 5.592 -0.346 RESID 45 (W): CA 55.387 55.387 54.732 0.655 RESID 45 (W): CB 30.077 30.077 31.620 -1.543 RESID 45 (W): H 10.351 10.351 7.788 2.563 RESID 46 (D): N 121.897 121.897 121.793 0.104 RESID 46 (D): HA 4.859 4.859 5.182 -0.323 RESID 46 (D): CA 52.797 52.797 53.915 -1.118 RESID 46 (D): CB 45.075 45.075 45.421 -0.346 RESID 46 (D): H 9.471 9.471 8.424 1.047 RESID 47 (S): N 113.805 113.805 116.323 -2.518 RESID 47 (S): HA 5.044 5.044 4.841 0.203 RESID 47 (S): CA 53.059 53.059 56.629 -3.570 RESID 47 (S): CB 64.880 64.880 64.679 0.201 RESID 47 (S): H 8.502 8.502 8.380 0.122 RESID 48 (S): N 119.614 119.614 118.738 0.876 RESID 48 (S): HA 4.281 4.281 4.342 -0.061 RESID 48 (S): CA 59.404 59.404 58.832 0.572 RESID 48 (S): CB 62.026 62.026 63.829 -1.803 RESID 48 (S): H 8.518 8.518 8.637 -0.119 RESID 49 (N): N 118.260 118.260 125.095 -6.835 RESID 49 (N): HA 4.895 4.895 4.694 0.201 RESID 49 (N): CA 52.841 52.841 54.075 -1.234 RESID 49 (N): CB 37.720 37.720 38.663 -0.943 RESID 49 (N): H 7.816 7.816 8.828 -1.012 RESID 50 (T): N 119.289 119.289 118.345 0.944 RESID 50 (T): HA 4.567 4.567 4.543 0.024 RESID 50 (T): CA 62.137 62.137 62.832 -0.695 RESID 50 (T): CB 67.100 67.100 70.078 -2.978 RESID 50 (T): H 9.048 9.048 8.485 0.563 RESID 51 (D): N 118.825 118.825 119.810 -0.985 RESID 51 (D): HA 4.577 4.577 4.689 -0.112 RESID 51 (D): CA 54.690 54.690 54.714 -0.024 RESID 51 (D): CB 39.658 39.658 42.918 -3.260 RESID 51 (D): H 8.251 8.251 8.425 -0.174 RESID 52 (I): N 118.410 118.410 122.834 -4.424 RESID 52 (I): HA 3.926 3.926 4.414 -0.488 RESID 52 (I): CA 61.681 61.681 60.778 0.903 RESID 52 (I): CB 38.896 38.896 38.683 0.213 RESID 52 (I): H 7.169 7.169 8.033 -0.864 RESID 53 (L): N 120.129 120.129 124.725 -4.596 RESID 53 (L): HA 5.022 5.022 4.977 0.045 RESID 53 (L): CA 53.281 53.281 54.165 -0.884 RESID 53 (L): CB 46.405 46.405 44.435 1.970 RESID 53 (L): H 7.876 7.876 8.403 -0.527 RESID 54 (S): N 122.249 122.249 119.652 2.597 RESID 54 (S): HA 4.954 4.954 4.825 0.129 RESID 54 (S): CA 54.724 54.724 57.535 -2.811 RESID 54 (S): CB 64.417 64.417 65.072 -0.655 RESID 54 (S): H 8.650 8.650 8.781 -0.131 RESID 55 (I): N 123.973 123.973 122.760 1.213 RESID 55 (I): HA 4.902 4.902 4.593 0.309 RESID 55 (I): CA 58.868 58.868 58.710 0.158 RESID 55 (I): CB 41.418 41.418 39.172 2.247 RESID 55 (I): H 9.081 9.081 8.328 0.753 RESID 56 (S): N 119.541 119.541 122.686 -3.145 RESID 56 (S): HA 4.384 4.384 4.175 0.209 RESID 56 (S): CA 56.626 56.626 57.350 -0.724 RESID 56 (S): CB 63.106 63.106 64.114 -1.008 RESID 56 (S): H 7.905 7.905 8.018 -0.113 RESID 57 (N): N 124.208 124.208 123.119 1.089 RESID 57 (N): HA 5.016 5.016 4.791 0.225 RESID 57 (N): CA 52.469 52.469 53.111 -0.642 RESID 57 (N): CB 40.090 40.090 39.253 0.837 RESID 57 (N): H 8.945 8.945 8.463 0.482 RESID 58 (A): N 124.301 124.301 122.437 1.864 RESID 58 (A): HA 4.134 4.134 4.541 -0.407 RESID 58 (A): CA 51.287 51.287 52.445 -1.158 RESID 58 (A): CB 18.354 18.354 20.233 -1.879 RESID 58 (A): H 8.150 8.150 7.572 0.578 RESID 59 (S): N 113.293 113.293 113.967 -0.674 RESID 59 (S): HA 4.706 4.706 4.231 0.475 RESID 59 (S): CA 60.003 60.003 60.124 -0.121 RESID 59 (S): CB 62.574 62.574 63.382 -0.808 RESID 59 (S): H 8.377 8.377 8.225 0.152 RESID 60 (D): N 116.272 116.272 116.239 0.033 RESID 60 (D): HA 4.671 4.671 4.755 -0.084 RESID 60 (D): CA 52.759 52.759 53.322 -0.563 RESID 60 (D): CB 39.712 39.712 42.185 -2.473 RESID 60 (D): H 8.310 8.310 7.544 0.766 RESID 61 (S): N 112.651 112.651 115.568 -2.917 RESID 61 (S): HA 4.630 4.630 4.233 0.397 RESID 61 (S): CA 56.180 56.180 60.882 -4.702 RESID 61 (S): CB 61.843 61.843 63.742 -1.899 RESID 61 (S): H 7.588 7.588 8.549 -0.961 RESID 62 (H): N 119.790 119.790 117.493 2.297 RESID 62 (H): HA 4.046 4.046 4.813 -0.767 RESID 62 (H): CA 56.919 56.919 55.129 1.790 RESID 62 (H): CB 27.524 27.524 31.244 -3.720 RESID 62 (H): H 8.030 8.030 7.945 0.085 RESID 63 (G): N 113.297 113.297 107.929 5.368 RESID 63 (G): CA 43.653 43.653 44.309 -0.656 RESID 63 (G): H 8.733 8.733 8.605 0.128 RESID 64 (L): N 120.663 120.663 115.099 5.564 RESID 64 (L): HA 4.386 4.386 4.530 -0.144 RESID 64 (L): CA 54.893 54.893 54.962 -0.069 RESID 64 (L): CB 41.463 41.463 42.601 -1.138 RESID 64 (L): H 7.680 7.680 7.762 -0.082 RESID 65 (A): N 108.347 108.347 126.708 -18.361 RESID 65 (A): HA 5.402 5.402 4.538 0.864 RESID 65 (A): CA 49.267 49.267 51.392 -2.125 RESID 65 (A): CB 21.555 21.555 19.290 2.265 RESID 65 (A): H 9.874 9.874 8.185 1.689 RESID 66 (S): N 115.950 115.950 121.120 -5.170 RESID 66 (S): HA 4.906 4.906 5.570 -0.664 RESID 66 (S): CA 56.645 56.645 56.617 0.028 RESID 66 (S): CB 63.823 63.823 65.853 -2.030 RESID 66 (S): H 8.938 8.938 8.661 0.277 RESID 67 (T): N 113.595 113.595 115.370 -1.775 RESID 67 (T): HA 4.649 4.649 4.791 -0.142 RESID 67 (T): CA 59.216 59.216 61.504 -2.288 RESID 67 (T): CB 69.006 69.006 71.861 -2.855 RESID 67 (T): H 8.257 8.257 8.323 -0.066 RESID 68 (L): N 124.152 124.152 123.790 0.362 RESID 68 (L): HA 4.362 4.362 4.693 -0.331 RESID 68 (L): CA 55.112 55.112 54.765 0.347 RESID 68 (L): CB 42.915 42.915 43.160 -0.245 RESID 68 (L): H 8.616 8.616 8.398 0.218 RESID 69 (N): N 115.820 115.820 116.579 -0.759 RESID 69 (N): HA 4.660 4.660 4.858 -0.198 RESID 69 (N): CA 51.456 51.456 51.049 0.407 RESID 69 (N): CB 42.306 42.306 40.448 1.858 RESID 69 (N): H 7.965 7.965 7.751 0.214 RESID 70 (Q): N 114.562 114.562 119.740 -5.178 RESID 70 (Q): HA 3.926 3.926 4.470 -0.544 RESID 70 (Q): CA 55.237 55.237 56.059 -0.822 RESID 70 (Q): CB 29.006 29.006 28.414 0.592 RESID 70 (Q): H 8.287 8.287 8.615 -0.328 RESID 71 (G): N 108.005 108.005 111.377 -3.372 RESID 71 (G): CA 43.686 43.686 45.419 -1.732 RESID 71 (G): H 8.520 8.520 8.107 0.413 RESID 72 (N): N 117.787 117.787 118.964 -1.177 RESID 72 (N): HA 5.473 5.473 5.086 0.387 RESID 72 (N): CA 51.691 51.691 52.255 -0.564 RESID 72 (N): CB 39.896 39.896 42.060 -2.164 RESID 72 (N): H 8.420 8.420 8.123 0.297 RESID 73 (V): N 115.846 115.846 116.770 -0.924 RESID 73 (V): HA 4.527 4.527 4.634 -0.107 RESID 73 (V): CA 58.975 58.975 59.554 -0.579 RESID 73 (V): CB 35.179 35.179 35.228 -0.049 RESID 73 (V): H 8.990 8.990 9.189 -0.199 RESID 74 (K): N 123.195 123.195 123.614 -0.419 RESID 74 (K): HA 5.154 5.154 4.714 0.440 RESID 74 (K): CA 53.881 53.881 54.997 -1.116 RESID 74 (K): CB 33.597 33.597 33.859 -0.262 RESID 74 (K): H 8.715 8.715 8.356 0.359 RESID 75 (V): N 129.521 129.521 128.920 0.601 RESID 75 (V): HA 4.543 4.543 4.921 -0.378 RESID 75 (V): CA 60.816 60.816 61.214 -0.398 RESID 75 (V): CB 32.483 32.483 34.013 -1.530 RESID 75 (V): H 8.975 8.975 8.298 0.677 RESID 76 (T): N 120.544 120.544 117.256 3.288 RESID 76 (T): HA 5.067 5.067 5.016 0.051 RESID 76 (T): CA 59.783 59.783 60.004 -0.221 RESID 76 (T): CB 70.733 70.733 71.263 -0.530 RESID 76 (T): H 8.650 8.650 8.202 0.448 RESID 77 (A): N 126.453 126.453 127.355 -0.902 RESID 77 (A): HA 4.380 4.380 5.578 -1.198 RESID 77 (A): CA 48.430 48.430 51.301 -2.871 RESID 77 (A): CB 20.544 20.544 22.327 -1.783 RESID 77 (A): H 8.674 8.674 8.170 0.504 RESID 78 (S): N 113.566 113.566 117.754 -4.188 RESID 78 (S): HA 5.377 5.377 4.860 0.517 RESID 78 (S): CA 56.077 56.077 57.735 -1.658 RESID 78 (S): CB 65.730 65.730 66.329 -0.599 RESID 78 (S): H 8.116 8.116 8.441 -0.325 RESID 79 (I): N 121.070 121.070 123.192 -2.122 RESID 79 (I): HA 4.148 4.148 4.467 -0.319 RESID 79 (I): CA 61.124 61.124 60.124 1.000 RESID 79 (I): CB 38.809 38.809 40.917 -2.108 RESID 79 (I): H 8.446 8.446 7.939 0.507 RESID 80 (G): N 117.155 117.155 116.568 0.587 RESID 80 (G): CA 46.006 46.006 46.204 -0.198 RESID 80 (G): H 8.899 8.899 8.751 0.148 RESID 81 (G): N 110.715 110.715 109.563 1.152 RESID 81 (G): CA 44.378 44.378 43.625 0.753 RESID 81 (G): H 8.742 8.742 8.096 0.646 RESID 82 (I): N 124.113 124.113 118.410 5.703 RESID 82 (I): HA 4.202 4.202 3.704 0.498 RESID 82 (I): CA 59.033 59.033 61.485 -2.452 RESID 82 (I): CB 36.777 36.777 38.338 -1.561 RESID 82 (I): H 8.188 8.188 8.513 -0.325 RESID 83 (Q): N 122.453 122.453 120.598 1.855 RESID 83 (Q): HA 5.396 5.396 4.644 0.752 RESID 83 (Q): CA 53.020 53.020 54.258 -1.238 RESID 83 (Q): CB 32.515 32.515 32.154 0.361 RESID 83 (Q): H 8.423 8.423 8.181 0.242 RESID 84 (G): N 111.436 111.436 108.186 3.250 RESID 84 (G): CA 43.698 43.698 44.186 -0.488 RESID 84 (G): H 8.931 8.931 8.774 0.157 RESID 85 (S): N 113.877 113.877 116.989 -3.112 RESID 85 (S): HA 5.843 5.843 4.954 0.889 RESID 85 (S): CA 56.264 56.264 56.495 -0.231 RESID 85 (S): CB 66.946 66.946 65.786 1.160 RESID 85 (S): H 8.710 8.710 8.255 0.455 RESID 86 (T): N 115.389 115.389 117.050 -1.661 RESID 86 (T): HA 4.772 4.772 4.466 0.306 RESID 86 (T): CA 60.313 60.313 61.018 -0.705 RESID 86 (T): CB 69.852 69.852 71.182 -1.330 RESID 86 (T): H 8.854 8.854 8.388 0.466 RESID 87 (D): N 124.622 124.622 125.988 -1.366 RESID 87 (D): HA 5.438 5.438 4.771 0.667 RESID 87 (D): CA 53.796 53.796 52.849 0.947 RESID 87 (D): CB 42.010 42.010 42.374 -0.364 RESID 87 (D): H 7.953 7.953 8.277 -0.324 RESID 88 (F): N 123.577 123.577 124.910 -1.333 RESID 88 (F): HA 4.933 4.933 5.363 -0.430 RESID 88 (F): CA 56.968 56.968 55.602 1.366 RESID 88 (F): CB 42.884 42.884 41.869 1.015 RESID 88 (F): H 9.094 9.094 8.748 0.346 RESID 89 (K): N 126.966 126.966 125.231 1.735 RESID 89 (K): HA 5.037 5.037 4.770 0.267 RESID 89 (K): CA 53.889 53.889 55.404 -1.515 RESID 89 (K): CB 34.669 34.669 35.056 -0.387 RESID 89 (K): H 7.269 7.269 8.472 -1.203 RESID 90 (V): N 126.146 126.146 128.681 -2.535 RESID 90 (V): HA 5.008 5.008 5.419 -0.411 RESID 90 (V): CA 59.547 59.547 59.034 0.513 RESID 90 (V): CB 30.948 30.948 34.278 -3.330 RESID 90 (V): H 9.086 9.086 8.181 0.905 RESID 91 (T): N 120.506 120.506 120.266 0.240 RESID 91 (T): HA 4.568 4.568 4.800 -0.232 RESID 91 (T): CA 59.348 59.348 59.988 -0.640 RESID 91 (T): CB 68.970 68.970 71.934 -2.964 RESID 91 (T): H 8.757 8.757 7.885 0.872 N HA C CA CB H RESID 3 (A): 0.866 -0.243 ----- -0.413 -2.490 0.400 RESID 4 (A): -1.137 0.231 ----- -1.506 0.406 -0.008 RESID 5 (L): 2.805 -0.208 ----- -0.024 -0.987 0.605 RESID 6 (V): 0.538 -0.173 ----- -0.747 -0.474 0.758 RESID 7 (S): 0.255 -0.357 ----- -1.758 -1.040 -0.190 RESID 8 (I): -1.254 0.098 ----- -0.083 -0.571 0.169 RESID 9 (S): -0.563 0.084 ----- -1.232 0.833 0.357 RESID 10 (V): -1.224 0.413 ----- -0.776 -0.381 0.319 RESID 11 (S): -1.655 ----- ----- ----- 1.379 0.897 RESID 12 (P): ----- 0.119 ----- -1.611 1.944 ----- RESID 13 (T): -0.291 0.289 ----- -1.079 -0.709 0.341 RESID 14 (N): -0.219 -0.251 ----- 0.573 -1.727 -0.140 RESID 15 (S): -4.592 -0.121 ----- -1.474 -1.023 0.460 RESID 16 (T): -0.167 0.126 ----- -2.072 -0.171 -0.208 RESID 17 (V): 0.404 -0.118 ----- -0.451 -0.281 -0.843 RESID 18 (A): -1.387 -0.382 ----- -1.129 -0.936 -0.557 RESID 19 (K): -0.926 -0.452 ----- 1.063 -0.380 -0.229 RESID 20 (G): 4.474 ----- ----- -1.421 ----- 0.001 RESID 21 (L): -0.186 0.113 ----- -0.799 -5.635 0.225 RESID 22 (Q): -0.384 0.239 ----- -0.055 -0.518 -0.005 RESID 23 (E): -4.133 0.083 ----- -1.744 0.529 0.111 RESID 24 (N): 3.597 0.128 ----- -0.502 0.771 0.872 RESID 25 (F): 2.488 0.002 ----- 0.335 -2.131 -0.403 RESID 26 (K): 0.061 0.510 ----- -3.054 -1.083 0.709 RESID 27 (A): -1.802 -0.008 ----- -2.251 -0.995 0.142 RESID 28 (T): 2.039 0.319 ----- -0.464 0.015 0.413 RESID 29 (G): 2.445 ----- ----- 0.087 ----- 1.210 RESID 30 (I): -3.224 0.650 ----- -1.154 -2.764 0.130 RESID 31 (F): -0.010 0.422 ----- 0.611 0.201 -0.162 RESID 32 (T): -4.639 0.232 ----- -0.851 0.102 0.320 RESID 33 (D): -1.313 -0.055 ----- -2.553 -2.389 -0.135 RESID 34 (N): -2.157 -0.061 ----- -0.216 -0.451 0.300 RESID 35 (S): 1.467 -0.300 ----- 0.286 -0.006 -0.315 RESID 36 (N): -4.469 ----- ----- -2.400 2.084 0.129 RESID 37 (S): -2.303 0.017 ----- -0.568 -0.876 -0.177 RESID 38 (D): 2.532 0.335 ----- -0.189 -0.151 0.303 RESID 39 (I): 4.832 1.014 ----- -2.061 1.413 0.319 RESID 40 (T): 6.717 0.135 ----- ----- -0.174 0.425 RESID 41 (D): -5.553 -1.043 ----- -0.251 -2.094 0.328 RESID 42 (Q): -0.338 0.126 ----- -0.737 2.294 -0.204 RESID 43 (V): -13.911 -0.204 ----- -2.616 -1.785 -1.510 RESID 44 (T): -8.273 -0.065 ----- -0.459 -0.037 0.813 RESID 45 (W): 7.682 -0.346 ----- 0.655 -1.543 2.563 RESID 46 (D): 0.104 -0.323 ----- -1.118 -0.346 1.047 RESID 47 (S): -2.518 0.203 ----- -3.570 0.201 0.122 RESID 48 (S): 0.876 -0.061 ----- 0.572 -1.803 -0.119 RESID 49 (N): -6.835 0.201 ----- -1.234 -0.943 -1.012 RESID 50 (T): 0.944 0.024 ----- -0.695 -2.978 0.563 RESID 51 (D): -0.985 -0.112 ----- -0.024 -3.260 -0.174 RESID 52 (I): -4.424 -0.488 ----- 0.903 0.213 -0.864 RESID 53 (L): -4.596 0.045 ----- -0.884 1.970 -0.527 RESID 54 (S): 2.597 0.129 ----- -2.811 -0.655 -0.131 RESID 55 (I): 1.213 0.309 ----- 0.158 2.247 0.753 RESID 56 (S): -3.145 0.209 ----- -0.724 -1.008 -0.113 RESID 57 (N): 1.089 0.225 ----- -0.642 0.837 0.482 RESID 58 (A): 1.864 -0.407 ----- -1.158 -1.879 0.578 RESID 59 (S): -0.674 0.475 ----- -0.121 -0.808 0.152 RESID 60 (D): 0.033 -0.084 ----- -0.563 -2.473 0.766 RESID 61 (S): -2.917 0.397 ----- -4.702 -1.899 -0.961 RESID 62 (H): 2.297 -0.767 ----- 1.790 -3.720 0.085 RESID 63 (G): 5.368 ----- ----- -0.656 ----- 0.128 RESID 64 (L): 5.564 -0.144 ----- -0.069 -1.138 -0.082 RESID 65 (A): -18.361 0.864 ----- -2.125 2.265 1.689 RESID 66 (S): -5.170 -0.664 ----- 0.028 -2.030 0.277 RESID 67 (T): -1.775 -0.142 ----- -2.288 -2.855 -0.066 RESID 68 (L): 0.362 -0.331 ----- 0.347 -0.245 0.218 RESID 69 (N): -0.759 -0.198 ----- 0.407 1.858 0.214 RESID 70 (Q): -5.178 -0.544 ----- -0.822 0.592 -0.328 RESID 71 (G): -3.372 ----- ----- -1.732 ----- 0.413 RESID 72 (N): -1.177 0.387 ----- -0.564 -2.164 0.297 RESID 73 (V): -0.924 -0.107 ----- -0.579 -0.049 -0.199 RESID 74 (K): -0.419 0.440 ----- -1.116 -0.262 0.359 RESID 75 (V): 0.601 -0.378 ----- -0.398 -1.530 0.677 RESID 76 (T): 3.288 0.051 ----- -0.221 -0.530 0.448 RESID 77 (A): -0.902 -1.198 ----- -2.871 -1.783 0.504 RESID 78 (S): -4.188 0.517 ----- -1.658 -0.599 -0.325 RESID 79 (I): -2.122 -0.319 ----- 1.000 -2.108 0.507 RESID 80 (G): 0.587 ----- ----- -0.198 ----- 0.148 RESID 81 (G): 1.152 ----- ----- 0.753 ----- 0.646 RESID 82 (I): 5.703 0.498 ----- -2.452 -1.561 -0.325 RESID 83 (Q): 1.855 0.752 ----- -1.238 0.361 0.242 RESID 84 (G): 3.250 ----- ----- -0.488 ----- 0.157 RESID 85 (S): -3.112 0.889 ----- -0.231 1.160 0.455 RESID 86 (T): -1.661 0.306 ----- -0.705 -1.330 0.466 RESID 87 (D): -1.366 0.667 ----- 0.947 -0.364 -0.324 RESID 88 (F): -1.333 -0.430 ----- 1.366 1.015 0.346 RESID 89 (K): 1.735 0.267 ----- -1.515 -0.387 -1.203 RESID 90 (V): -2.535 -0.411 ----- 0.513 -3.330 0.905 RESID 91 (T): 0.240 -0.232 ----- -0.640 -2.964 0.872 DATA CS_STAT_INFO N RMS: 3.862 ppm Count: 88 Average Difference: 0.712 +/- 3.817 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 94 Average Difference: 0.002 +/- 0.442 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: 1.384 ppm Count: 88 Average Difference: 0.780 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 83 Average Difference: 0.686 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 88 Average Difference: -0.185 +/- 0.583 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.869 -0.598 RESID 2 (P): CA 61.221 61.221 62.599 -1.377 RESID 2 (P): CB 31.416 31.416 32.615 -1.199 RESID 3 (A): N 123.801 123.801 122.220 1.581 RESID 3 (A): HA 4.206 4.206 4.407 -0.201 RESID 3 (A): CA 51.395 51.395 51.687 -0.292 RESID 3 (A): CB 18.840 18.840 20.764 -1.924 RESID 3 (A): H 8.647 8.647 8.129 0.518 RESID 4 (A): N 124.058 124.058 120.868 3.190 RESID 4 (A): HA 4.679 4.679 4.701 -0.022 RESID 4 (A): CA 50.022 50.022 52.086 -2.064 RESID 4 (A): CB 19.897 19.897 19.653 0.244 RESID 4 (A): H 8.239 8.239 8.329 -0.090 RESID 5 (L): N 124.019 124.019 125.056 -1.037 RESID 5 (L): HA 3.372 3.372 4.461 -1.089 RESID 5 (L): CA 55.008 55.008 56.227 -1.220 RESID 5 (L): CB 41.242 41.242 42.953 -1.711 RESID 5 (L): H 8.560 8.560 8.659 -0.099 RESID 6 (V): N 123.358 123.358 122.458 0.900 RESID 6 (V): HA 4.101 4.101 3.856 0.245 RESID 6 (V): CA 62.340 62.340 62.996 -0.656 RESID 6 (V): CB 32.948 32.948 31.434 1.514 RESID 6 (V): H 9.119 9.119 8.107 1.012 RESID 7 (S): N 112.139 112.139 120.670 -8.531 RESID 7 (S): HA 4.445 4.445 4.692 -0.247 RESID 7 (S): CA 56.349 56.349 58.085 -1.736 RESID 7 (S): CB 64.361 64.361 64.362 -0.001 RESID 7 (S): H 7.680 7.680 8.159 -0.479 RESID 8 (I): N 118.677 118.677 124.856 -6.179 RESID 8 (I): HA 4.681 4.681 4.738 -0.057 RESID 8 (I): CA 59.146 59.146 60.021 -0.875 RESID 8 (I): CB 41.674 41.674 42.045 -0.371 RESID 8 (I): H 8.354 8.354 8.443 -0.089 RESID 9 (S): N 121.319 121.319 121.363 -0.044 RESID 9 (S): HA 4.859 4.859 4.732 0.127 RESID 9 (S): CA 55.381 55.381 57.401 -2.020 RESID 9 (S): CB 64.243 64.243 63.959 0.284 RESID 9 (S): H 9.028 9.028 8.302 0.726 RESID 10 (V): N 127.508 127.508 126.363 1.145 RESID 10 (V): HA 5.051 5.051 4.850 0.201 RESID 10 (V): CA 60.912 60.912 60.763 0.149 RESID 10 (V): CB 33.387 33.387 33.821 -0.434 RESID 10 (V): H 8.911 8.911 8.501 0.410 RESID 11 (S): N 121.861 121.861 124.552 -2.691 RESID 11 (S): CB 64.373 64.373 62.977 1.396 RESID 11 (S): H 9.205 9.205 8.479 0.726 RESID 12 (P): HA 4.710 4.710 4.410 0.300 RESID 12 (P): CA 60.899 60.899 62.425 -1.526 RESID 12 (P): CB 34.089 34.089 32.090 1.999 RESID 13 (T): N 116.138 116.138 116.368 -0.230 RESID 13 (T): HA 4.766 4.766 4.486 0.280 RESID 13 (T): CA 60.153 60.153 61.024 -0.871 RESID 13 (T): CB 69.426 69.426 70.217 -0.791 RESID 13 (T): H 8.679 8.679 8.315 0.364 RESID 14 (N): N 124.457 124.457 125.144 -0.687 RESID 14 (N): HA 4.697 4.697 5.045 -0.348 RESID 14 (N): CA 53.128 53.128 52.331 0.797 RESID 14 (N): CB 36.593 36.593 38.458 -1.865 RESID 14 (N): H 8.710 8.710 8.820 -0.110 RESID 15 (S): N 113.672 113.672 117.763 -4.091 RESID 15 (S): HA 4.651 4.651 4.730 -0.079 RESID 15 (S): CA 55.644 55.644 58.019 -2.375 RESID 15 (S): CB 63.953 63.953 64.352 -0.399 RESID 15 (S): H 9.127 9.127 8.099 1.028 RESID 16 (T): N 113.578 113.578 114.783 -1.205 RESID 16 (T): HA 4.975 4.975 5.025 -0.050 RESID 16 (T): CA 58.445 58.445 60.780 -2.335 RESID 16 (T): CB 70.534 70.534 70.319 0.215 RESID 16 (T): H 7.962 7.962 8.197 -0.235 RESID 17 (V): N 121.480 121.480 121.491 -0.011 RESID 17 (V): HA 4.322 4.322 4.394 -0.072 RESID 17 (V): CA 59.937 59.937 59.407 0.530 RESID 17 (V): CB 35.404 35.404 35.441 -0.037 RESID 17 (V): H 7.969 7.969 8.940 -0.971 RESID 18 (A): N 126.013 126.013 128.612 -2.599 RESID 18 (A): HA 4.175 4.175 4.295 -0.120 RESID 18 (A): CA 50.963 50.963 52.054 -1.091 RESID 18 (A): CB 18.922 18.922 19.722 -0.800 RESID 18 (A): H 7.756 7.756 8.440 -0.684 RESID 19 (K): N 119.740 119.740 123.144 -3.404 RESID 19 (K): HA 3.489 3.489 4.075 -0.586 RESID 19 (K): CA 57.772 57.772 56.742 1.030 RESID 19 (K): CB 31.602 31.602 31.968 -0.366 RESID 19 (K): H 7.892 7.892 8.387 -0.495 RESID 20 (G): N 116.706 116.706 111.079 5.627 RESID 20 (G): CA 43.763 43.763 45.655 -1.892 RESID 20 (G): H 8.615 8.615 8.481 0.134 RESID 21 (L): N 123.004 123.004 123.223 -0.219 RESID 21 (L): HA 4.590 4.590 4.702 -0.112 RESID 21 (L): CA 53.365 53.365 54.047 -0.682 RESID 21 (L): CB 40.962 40.962 46.329 -5.367 RESID 21 (L): H 8.013 8.013 7.834 0.179 RESID 22 (Q): N 117.502 117.502 119.538 -2.036 RESID 22 (Q): HA 5.126 5.126 5.291 -0.165 RESID 22 (Q): CA 53.669 53.669 54.103 -0.434 RESID 22 (Q): CB 30.914 30.914 31.685 -0.771 RESID 22 (Q): H 8.223 8.223 8.304 -0.081 RESID 23 (E): N 118.123 118.123 124.795 -6.672 RESID 23 (E): HA 4.562 4.562 4.547 0.015 RESID 23 (E): CA 52.867 52.867 54.720 -1.853 RESID 23 (E): CB 32.874 32.874 33.101 -0.227 RESID 23 (E): H 8.188 8.188 8.762 -0.574 RESID 24 (N): N 125.843 125.843 121.251 4.592 RESID 24 (N): HA 4.777 4.777 5.269 -0.492 RESID 24 (N): CA 52.511 52.511 51.687 0.824 RESID 24 (N): CB 39.746 39.746 40.033 -0.287 RESID 24 (N): H 9.391 9.391 8.283 1.108 RESID 25 (F): N 122.822 122.822 119.521 3.301 RESID 25 (F): HA 4.650 4.650 4.964 -0.314 RESID 25 (F): CA 57.123 57.123 55.785 1.338 RESID 25 (F): CB 39.059 39.059 42.209 -3.150 RESID 25 (F): H 8.059 8.059 8.258 -0.199 RESID 26 (K): N 119.114 119.114 119.558 -0.444 RESID 26 (K): HA 5.244 5.244 4.745 0.499 RESID 26 (K): CA 52.976 52.976 56.342 -3.366 RESID 26 (K): CB 34.661 34.661 35.741 -1.080 RESID 26 (K): H 9.255 9.255 8.705 0.550 RESID 27 (A): N 125.586 125.586 129.163 -3.577 RESID 27 (A): HA 5.263 5.263 4.958 0.305 RESID 27 (A): CA 48.817 48.817 51.141 -2.324 RESID 27 (A): CB 21.160 21.160 22.107 -0.947 RESID 27 (A): H 9.119 9.119 8.373 0.746 RESID 28 (T): N 120.628 120.628 115.735 4.893 RESID 28 (T): HA 4.843 4.843 4.646 0.197 RESID 28 (T): CA 60.566 60.566 60.787 -0.221 RESID 28 (T): CB 69.478 69.478 70.323 -0.845 RESID 28 (T): H 9.061 9.061 7.711 1.350 RESID 29 (G): N 115.787 115.787 112.925 2.862 RESID 29 (G): CA 44.316 44.316 44.048 0.268 RESID 29 (G): H 9.663 9.663 8.604 1.059 RESID 30 (I): N 123.084 123.084 124.373 -1.289 RESID 30 (I): HA 4.781 4.781 4.151 0.630 RESID 30 (I): CA 59.388 59.388 60.096 -0.708 RESID 30 (I): CB 36.883 36.883 40.377 -3.494 RESID 30 (I): H 7.914 7.914 7.433 0.481 RESID 31 (F): N 125.209 125.209 124.133 1.076 RESID 31 (F): HA 5.370 5.370 4.974 0.396 RESID 31 (F): CA 56.487 56.487 56.523 -0.036 RESID 31 (F): CB 41.153 41.153 41.437 -0.284 RESID 31 (F): H 8.316 8.316 8.444 -0.128 RESID 32 (T): N 113.843 113.843 117.937 -4.094 RESID 32 (T): HA 4.409 4.409 4.145 0.264 RESID 32 (T): CA 64.157 64.157 66.042 -1.885 RESID 32 (T): CB 68.540 68.540 68.909 -0.369 RESID 32 (T): H 9.335 9.335 9.015 0.320 RESID 33 (D): N 118.799 118.799 118.385 0.414 RESID 33 (D): HA 4.622 4.622 4.746 -0.124 RESID 33 (D): CA 51.963 51.963 53.654 -1.691 RESID 33 (D): CB 38.494 38.494 39.870 -1.376 RESID 33 (D): H 7.689 7.689 8.624 -0.935 RESID 34 (N): N 112.999 112.999 118.625 -5.626 RESID 34 (N): HA 4.350 4.350 4.748 -0.398 RESID 34 (N): CA 54.346 54.346 54.076 0.270 RESID 34 (N): CB 36.490 36.490 40.296 -3.806 RESID 34 (N): H 8.370 8.370 7.756 0.614 RESID 35 (S): N 115.544 115.544 113.835 1.709 RESID 35 (S): HA 4.410 4.410 4.313 0.097 RESID 35 (S): CA 57.882 57.882 59.152 -1.270 RESID 35 (S): CB 63.770 63.770 62.327 1.443 RESID 35 (S): H 7.990 7.990 8.729 -0.739 RESID 36 (N): N 116.055 116.055 119.306 -3.251 RESID 36 (N): CA 50.674 50.674 52.140 -1.466 RESID 36 (N): CB 41.799 41.799 41.072 0.727 RESID 36 (N): H 8.518 8.518 8.275 0.243 RESID 37 (S): N 113.193 113.193 114.761 -1.568 RESID 37 (S): HA 4.719 4.719 4.549 0.170 RESID 37 (S): CA 56.801 56.801 58.601 -1.800 RESID 37 (S): CB 64.872 64.872 64.602 0.270 RESID 37 (S): H 8.667 8.667 8.500 0.167 RESID 38 (D): N 123.964 123.964 122.158 1.806 RESID 38 (D): HA 4.982 4.982 4.676 0.306 RESID 38 (D): CA 54.201 54.201 56.119 -1.918 RESID 38 (D): CB 39.929 39.929 40.377 -0.448 RESID 38 (D): H 8.849 8.849 8.814 0.035 RESID 39 (I): N 121.214 121.214 122.268 -1.054 RESID 39 (I): HA 4.876 4.876 4.199 0.677 RESID 39 (I): CA 59.707 59.707 62.575 -2.869 RESID 39 (I): CB 37.086 37.086 38.725 -1.639 RESID 39 (I): H 8.816 8.816 8.083 0.733 RESID 40 (T): N 122.861 122.861 117.857 5.004 RESID 40 (T): HA 4.289 4.289 4.091 0.198 RESID 40 (T): CB 68.527 68.527 68.907 -0.380 RESID 40 (T): H 8.679 8.679 8.008 0.671 RESID 41 (D): N 114.076 114.076 118.843 -4.767 RESID 41 (D): HA 3.697 3.697 4.646 -0.949 RESID 41 (D): CA 53.478 53.478 54.266 -0.788 RESID 41 (D): CB 38.718 38.718 41.514 -2.796 RESID 41 (D): H 8.539 8.539 8.048 0.491 RESID 42 (Q): N 117.086 117.086 117.815 -0.729 RESID 42 (Q): HA 4.146 4.146 3.982 0.164 RESID 42 (Q): CA 55.536 55.536 56.344 -0.808 RESID 42 (Q): CB 30.216 30.216 27.922 2.295 RESID 42 (Q): H 7.718 7.718 8.087 -0.369 RESID 43 (V): N 109.916 109.916 122.656 -12.740 RESID 43 (V): HA 4.091 4.091 3.894 0.197 RESID 43 (V): CA 58.840 58.840 64.172 -5.332 RESID 43 (V): CB 31.273 31.273 32.137 -0.864 RESID 43 (V): H 6.902 6.902 8.146 -1.244 RESID 44 (T): N 116.270 116.270 119.923 -3.653 RESID 44 (T): HA 4.311 4.311 4.594 -0.283 RESID 44 (T): CA 61.651 61.651 61.930 -0.279 RESID 44 (T): CB 68.890 68.890 69.015 -0.125 RESID 44 (T): H 8.787 8.787 8.032 0.755 RESID 45 (W): N 132.099 132.099 127.195 4.904 RESID 45 (W): HA 5.246 5.246 5.164 0.082 RESID 45 (W): CA 55.387 55.387 56.561 -1.174 RESID 45 (W): CB 30.077 30.077 32.370 -2.293 RESID 45 (W): H 10.351 10.351 8.700 1.651 RESID 46 (D): N 121.897 121.897 122.889 -0.992 RESID 46 (D): HA 4.859 4.859 5.098 -0.239 RESID 46 (D): CA 52.797 52.797 53.465 -0.668 RESID 46 (D): CB 45.075 45.075 45.611 -0.536 RESID 46 (D): H 9.471 9.471 9.301 0.170 RESID 47 (S): N 113.805 113.805 116.366 -2.561 RESID 47 (S): HA 5.044 5.044 4.987 0.057 RESID 47 (S): CA 53.059 53.059 56.818 -3.759 RESID 47 (S): CB 64.880 64.880 65.562 -0.682 RESID 47 (S): H 8.502 8.502 8.588 -0.086 RESID 48 (S): N 119.614 119.614 118.106 1.508 RESID 48 (S): HA 4.281 4.281 4.287 -0.006 RESID 48 (S): CA 59.404 59.404 60.567 -1.163 RESID 48 (S): CB 62.026 62.026 63.611 -1.585 RESID 48 (S): H 8.518 8.518 8.673 -0.155 RESID 49 (N): N 118.260 118.260 116.420 1.840 RESID 49 (N): HA 4.895 4.895 4.455 0.440 RESID 49 (N): CA 52.841 52.841 53.607 -0.766 RESID 49 (N): CB 37.720 37.720 38.031 -0.311 RESID 49 (N): H 7.816 7.816 8.294 -0.478 RESID 50 (T): N 119.289 119.289 111.470 7.819 RESID 50 (T): HA 4.567 4.567 4.163 0.404 RESID 50 (T): CA 62.137 62.137 64.478 -2.341 RESID 50 (T): CB 67.100 67.100 69.184 -2.084 RESID 50 (T): H 9.048 9.048 8.094 0.954 RESID 51 (D): N 118.825 118.825 116.466 2.359 RESID 51 (D): HA 4.577 4.577 4.624 -0.047 RESID 51 (D): CA 54.690 54.690 55.236 -0.546 RESID 51 (D): CB 39.658 39.658 41.980 -2.322 RESID 51 (D): H 8.251 8.251 7.901 0.350 RESID 52 (I): N 118.410 118.410 120.888 -2.478 RESID 52 (I): HA 3.926 3.926 4.351 -0.425 RESID 52 (I): CA 61.681 61.681 61.283 0.398 RESID 52 (I): CB 38.896 38.896 38.858 0.038 RESID 52 (I): H 7.169 7.169 8.249 -1.080 RESID 53 (L): N 120.129 120.129 125.137 -5.008 RESID 53 (L): HA 5.022 5.022 4.877 0.145 RESID 53 (L): CA 53.281 53.281 53.640 -0.359 RESID 53 (L): CB 46.405 46.405 43.782 2.623 RESID 53 (L): H 7.876 7.876 8.052 -0.176 RESID 54 (S): N 122.249 122.249 119.820 2.429 RESID 54 (S): HA 4.954 4.954 4.747 0.207 RESID 54 (S): CA 54.724 54.724 57.343 -2.619 RESID 54 (S): CB 64.417 64.417 66.082 -1.665 RESID 54 (S): H 8.650 8.650 8.871 -0.221 RESID 55 (I): N 123.973 123.973 123.687 0.286 RESID 55 (I): HA 4.902 4.902 4.143 0.759 RESID 55 (I): CA 58.868 58.868 60.719 -1.851 RESID 55 (I): CB 41.418 41.418 39.476 1.942 RESID 55 (I): H 9.081 9.081 8.465 0.616 RESID 56 (S): N 119.541 119.541 123.527 -3.986 RESID 56 (S): HA 4.384 4.384 4.742 -0.358 RESID 56 (S): CA 56.626 56.626 57.348 -0.722 RESID 56 (S): CB 63.106 63.106 64.218 -1.112 RESID 56 (S): H 7.905 7.905 8.402 -0.497 RESID 57 (N): N 124.208 124.208 123.861 0.347 RESID 57 (N): HA 5.016 5.016 4.876 0.140 RESID 57 (N): CA 52.469 52.469 51.758 0.711 RESID 57 (N): CB 40.090 40.090 39.536 0.554 RESID 57 (N): H 8.945 8.945 8.792 0.153 RESID 58 (A): N 124.301 124.301 126.607 -2.306 RESID 58 (A): HA 4.134 4.134 4.349 -0.215 RESID 58 (A): CA 51.287 51.287 51.420 -0.133 RESID 58 (A): CB 18.354 18.354 19.754 -1.400 RESID 58 (A): H 8.150 8.150 8.113 0.037 RESID 59 (S): N 113.293 113.293 113.160 0.133 RESID 59 (S): HA 4.706 4.706 4.267 0.439 RESID 59 (S): CA 60.003 60.003 59.142 0.861 RESID 59 (S): CB 62.574 62.574 63.715 -1.141 RESID 59 (S): H 8.377 8.377 8.403 -0.026 RESID 60 (D): N 116.272 116.272 122.063 -5.791 RESID 60 (D): HA 4.671 4.671 4.525 0.146 RESID 60 (D): CA 52.759 52.759 56.628 -3.869 RESID 60 (D): CB 39.712 39.712 41.142 -1.430 RESID 60 (D): H 8.310 8.310 8.302 0.008 RESID 61 (S): N 112.651 112.651 110.159 2.492 RESID 61 (S): HA 4.630 4.630 4.376 0.254 RESID 61 (S): CA 56.180 56.180 58.739 -2.559 RESID 61 (S): CB 61.843 61.843 63.642 -1.799 RESID 61 (S): H 7.588 7.588 7.781 -0.193 RESID 62 (H): N 119.790 119.790 120.885 -1.095 RESID 62 (H): HA 4.046 4.046 4.780 -0.734 RESID 62 (H): CA 56.919 56.919 55.999 0.920 RESID 62 (H): CB 27.524 27.524 29.642 -2.119 RESID 62 (H): H 8.030 8.030 8.164 -0.134 RESID 63 (G): N 113.297 113.297 109.181 4.116 RESID 63 (G): CA 43.653 43.653 43.989 -0.336 RESID 63 (G): H 8.733 8.733 8.647 0.086 RESID 64 (L): N 120.663 120.663 119.951 0.712 RESID 64 (L): HA 4.386 4.386 5.334 -0.948 RESID 64 (L): CA 54.893 54.893 52.933 1.960 RESID 64 (L): CB 41.463 41.463 42.650 -1.187 RESID 64 (L): H 7.680 7.680 8.739 -1.059 RESID 65 (A): N 108.347 108.347 126.526 -18.179 RESID 65 (A): HA 5.402 5.402 4.543 0.859 RESID 65 (A): CA 49.267 49.267 50.568 -1.301 RESID 65 (A): CB 21.555 21.555 21.040 0.515 RESID 65 (A): H 9.874 9.874 8.589 1.285 RESID 66 (S): N 115.950 115.950 118.718 -2.768 RESID 66 (S): HA 4.906 4.906 5.394 -0.488 RESID 66 (S): CA 56.645 56.645 56.466 0.179 RESID 66 (S): CB 63.823 63.823 65.543 -1.720 RESID 66 (S): H 8.938 8.938 8.630 0.308 RESID 67 (T): N 113.595 113.595 121.514 -7.919 RESID 67 (T): HA 4.649 4.649 4.929 -0.280 RESID 67 (T): CA 59.216 59.216 60.639 -1.423 RESID 67 (T): CB 69.006 69.006 71.115 -2.109 RESID 67 (T): H 8.257 8.257 8.188 0.069 RESID 68 (L): N 124.152 124.152 127.240 -3.088 RESID 68 (L): HA 4.362 4.362 4.718 -0.356 RESID 68 (L): CA 55.112 55.112 55.517 -0.405 RESID 68 (L): CB 42.915 42.915 43.578 -0.663 RESID 68 (L): H 8.616 8.616 8.695 -0.079 RESID 69 (N): N 115.820 115.820 118.683 -2.863 RESID 69 (N): HA 4.660 4.660 5.042 -0.382 RESID 69 (N): CA 51.456 51.456 51.729 -0.273 RESID 69 (N): CB 42.306 42.306 41.371 0.935 RESID 69 (N): H 7.965 7.965 7.761 0.204 RESID 70 (Q): N 114.562 114.562 117.192 -2.630 RESID 70 (Q): HA 3.926 3.926 4.531 -0.605 RESID 70 (Q): CA 55.237 55.237 54.875 0.362 RESID 70 (Q): CB 29.006 29.006 28.960 0.046 RESID 70 (Q): H 8.287 8.287 8.602 -0.315 RESID 71 (G): N 108.005 108.005 114.541 -6.536 RESID 71 (G): CA 43.686 43.686 45.217 -1.531 RESID 71 (G): H 8.520 8.520 8.100 0.420 RESID 72 (N): N 117.787 117.787 120.853 -3.066 RESID 72 (N): HA 5.473 5.473 5.143 0.330 RESID 72 (N): CA 51.691 51.691 52.213 -0.522 RESID 72 (N): CB 39.896 39.896 42.054 -2.158 RESID 72 (N): H 8.420 8.420 8.288 0.132 RESID 73 (V): N 115.846 115.846 114.129 1.717 RESID 73 (V): HA 4.527 4.527 4.561 -0.034 RESID 73 (V): CA 58.975 58.975 59.922 -0.947 RESID 73 (V): CB 35.179 35.179 34.945 0.234 RESID 73 (V): H 8.990 8.990 9.311 -0.321 RESID 74 (K): N 123.195 123.195 124.719 -1.524 RESID 74 (K): HA 5.154 5.154 4.723 0.431 RESID 74 (K): CA 53.881 53.881 54.068 -0.187 RESID 74 (K): CB 33.597 33.597 33.786 -0.189 RESID 74 (K): H 8.715 8.715 8.089 0.626 RESID 75 (V): N 129.521 129.521 125.831 3.690 RESID 75 (V): HA 4.543 4.543 5.109 -0.566 RESID 75 (V): CA 60.816 60.816 60.320 0.496 RESID 75 (V): CB 32.483 32.483 33.624 -1.141 RESID 75 (V): H 8.975 8.975 8.558 0.417 RESID 76 (T): N 120.544 120.544 115.968 4.576 RESID 76 (T): HA 5.067 5.067 4.772 0.295 RESID 76 (T): CA 59.783 59.783 59.875 -0.092 RESID 76 (T): CB 70.733 70.733 71.546 -0.813 RESID 76 (T): H 8.650 8.650 9.239 -0.589 RESID 77 (A): N 126.453 126.453 124.090 2.363 RESID 77 (A): HA 4.380 4.380 5.080 -0.700 RESID 77 (A): CA 48.430 48.430 50.618 -2.188 RESID 77 (A): CB 20.544 20.544 21.539 -0.995 RESID 77 (A): H 8.674 8.674 8.534 0.140 RESID 78 (S): N 113.566 113.566 115.980 -2.414 RESID 78 (S): HA 5.377 5.377 5.185 0.192 RESID 78 (S): CA 56.077 56.077 56.617 -0.540 RESID 78 (S): CB 65.730 65.730 66.211 -0.481 RESID 78 (S): H 8.116 8.116 8.346 -0.230 RESID 79 (I): N 121.070 121.070 125.027 -3.957 RESID 79 (I): HA 4.148 4.148 4.385 -0.237 RESID 79 (I): CA 61.124 61.124 60.038 1.086 RESID 79 (I): CB 38.809 38.809 40.208 -1.399 RESID 79 (I): H 8.446 8.446 7.537 0.909 RESID 80 (G): N 117.155 117.155 116.196 0.959 RESID 80 (G): CA 46.006 46.006 46.138 -0.132 RESID 80 (G): H 8.899 8.899 8.441 0.458 RESID 81 (G): N 110.715 110.715 111.692 -0.977 RESID 81 (G): CA 44.378 44.378 45.228 -0.850 RESID 81 (G): H 8.742 8.742 8.044 0.698 RESID 82 (I): N 124.113 124.113 121.954 2.159 RESID 82 (I): HA 4.202 4.202 4.112 0.090 RESID 82 (I): CA 59.033 59.033 61.930 -2.897 RESID 82 (I): CB 36.777 36.777 38.888 -2.111 RESID 82 (I): H 8.188 8.188 7.897 0.291 RESID 83 (Q): N 122.453 122.453 124.138 -1.685 RESID 83 (Q): HA 5.396 5.396 4.935 0.461 RESID 83 (Q): CA 53.020 53.020 54.221 -1.201 RESID 83 (Q): CB 32.515 32.515 32.200 0.315 RESID 83 (Q): H 8.423 8.423 8.173 0.250 RESID 84 (G): N 111.436 111.436 108.068 3.368 RESID 84 (G): CA 43.698 43.698 43.972 -0.274 RESID 84 (G): H 8.931 8.931 8.266 0.665 RESID 85 (S): N 113.877 113.877 113.828 0.049 RESID 85 (S): HA 5.843 5.843 4.662 1.181 RESID 85 (S): CA 56.264 56.264 57.139 -0.875 RESID 85 (S): CB 66.946 66.946 66.175 0.771 RESID 85 (S): H 8.710 8.710 8.229 0.481 RESID 86 (T): N 115.389 115.389 115.454 -0.065 RESID 86 (T): HA 4.772 4.772 4.576 0.196 RESID 86 (T): CA 60.313 60.313 60.451 -0.138 RESID 86 (T): CB 69.852 69.852 71.800 -1.948 RESID 86 (T): H 8.854 8.854 9.161 -0.307 RESID 87 (D): N 124.622 124.622 124.575 0.047 RESID 87 (D): HA 5.438 5.438 4.891 0.547 RESID 87 (D): CA 53.796 53.796 53.568 0.228 RESID 87 (D): CB 42.010 42.010 42.799 -0.789 RESID 87 (D): H 7.953 7.953 8.472 -0.519 RESID 88 (F): N 123.577 123.577 124.211 -0.634 RESID 88 (F): HA 4.933 4.933 4.996 -0.063 RESID 88 (F): CA 56.968 56.968 57.113 -0.145 RESID 88 (F): CB 42.884 42.884 42.814 0.070 RESID 88 (F): H 9.094 9.094 8.749 0.345 RESID 89 (K): N 126.966 126.966 126.169 0.797 RESID 89 (K): HA 5.037 5.037 4.805 0.232 RESID 89 (K): CA 53.889 53.889 55.270 -1.381 RESID 89 (K): CB 34.669 34.669 35.617 -0.948 RESID 89 (K): H 7.269 7.269 8.413 -1.144 RESID 90 (V): N 126.146 126.146 127.803 -1.657 RESID 90 (V): HA 5.008 5.008 5.283 -0.275 RESID 90 (V): CA 59.547 59.547 59.590 -0.042 RESID 90 (V): CB 30.948 30.948 35.041 -4.093 RESID 90 (V): H 9.086 9.086 8.283 0.803 RESID 91 (T): N 120.506 120.506 120.145 0.361 RESID 91 (T): HA 4.568 4.568 4.778 -0.210 RESID 91 (T): CA 59.348 59.348 60.289 -0.941 RESID 91 (T): CB 68.970 68.970 71.240 -2.270 RESID 91 (T): H 8.757 8.757 8.089 0.668 N HA C CA CB H RESID 3 (A): 1.581 -0.201 ----- -0.292 -1.924 0.518 RESID 4 (A): 3.190 -0.022 ----- -2.064 0.244 -0.090 RESID 5 (L): -1.037 -1.089 ----- -1.220 -1.711 -0.099 RESID 6 (V): 0.900 0.245 ----- -0.656 1.514 1.012 RESID 7 (S): -8.531 -0.247 ----- -1.736 -0.001 -0.479 RESID 8 (I): -6.179 -0.057 ----- -0.875 -0.371 -0.089 RESID 9 (S): -0.044 0.127 ----- -2.020 0.284 0.726 RESID 10 (V): 1.145 0.201 ----- 0.149 -0.434 0.410 RESID 11 (S): -2.691 ----- ----- ----- 1.396 0.726 RESID 12 (P): ----- 0.300 ----- -1.526 1.999 ----- RESID 13 (T): -0.230 0.280 ----- -0.871 -0.791 0.364 RESID 14 (N): -0.687 -0.348 ----- 0.797 -1.865 -0.110 RESID 15 (S): -4.091 -0.079 ----- -2.375 -0.399 1.028 RESID 16 (T): -1.205 -0.050 ----- -2.335 0.215 -0.235 RESID 17 (V): -0.011 -0.072 ----- 0.530 -0.037 -0.971 RESID 18 (A): -2.599 -0.120 ----- -1.091 -0.800 -0.684 RESID 19 (K): -3.404 -0.586 ----- 1.030 -0.366 -0.495 RESID 20 (G): 5.627 ----- ----- -1.892 ----- 0.134 RESID 21 (L): -0.219 -0.112 ----- -0.682 -5.367 0.179 RESID 22 (Q): -2.036 -0.165 ----- -0.434 -0.771 -0.081 RESID 23 (E): -6.672 0.015 ----- -1.853 -0.227 -0.574 RESID 24 (N): 4.592 -0.492 ----- 0.824 -0.287 1.108 RESID 25 (F): 3.301 -0.314 ----- 1.338 -3.150 -0.199 RESID 26 (K): -0.444 0.499 ----- -3.366 -1.080 0.550 RESID 27 (A): -3.577 0.305 ----- -2.324 -0.947 0.746 RESID 28 (T): 4.893 0.197 ----- -0.221 -0.845 1.350 RESID 29 (G): 2.862 ----- ----- 0.268 ----- 1.059 RESID 30 (I): -1.289 0.630 ----- -0.708 -3.494 0.481 RESID 31 (F): 1.076 0.396 ----- -0.036 -0.284 -0.128 RESID 32 (T): -4.094 0.264 ----- -1.885 -0.369 0.320 RESID 33 (D): 0.414 -0.124 ----- -1.691 -1.376 -0.935 RESID 34 (N): -5.626 -0.398 ----- 0.270 -3.806 0.614 RESID 35 (S): 1.709 0.097 ----- -1.270 1.443 -0.739 RESID 36 (N): -3.251 ----- ----- -1.466 0.727 0.243 RESID 37 (S): -1.568 0.170 ----- -1.800 0.270 0.167 RESID 38 (D): 1.806 0.306 ----- -1.918 -0.448 0.035 RESID 39 (I): -1.054 0.677 ----- -2.869 -1.639 0.733 RESID 40 (T): 5.004 0.198 ----- ----- -0.380 0.671 RESID 41 (D): -4.767 -0.949 ----- -0.788 -2.796 0.491 RESID 42 (Q): -0.729 0.164 ----- -0.808 2.295 -0.369 RESID 43 (V): -12.740 0.197 ----- -5.332 -0.864 -1.244 RESID 44 (T): -3.653 -0.283 ----- -0.279 -0.125 0.755 RESID 45 (W): 4.904 0.082 ----- -1.174 -2.293 1.651 RESID 46 (D): -0.992 -0.239 ----- -0.668 -0.536 0.170 RESID 47 (S): -2.561 0.057 ----- -3.759 -0.682 -0.086 RESID 48 (S): 1.508 -0.006 ----- -1.163 -1.585 -0.155 RESID 49 (N): 1.840 0.440 ----- -0.766 -0.311 -0.478 RESID 50 (T): 7.819 0.404 ----- -2.341 -2.084 0.954 RESID 51 (D): 2.359 -0.047 ----- -0.546 -2.322 0.350 RESID 52 (I): -2.478 -0.425 ----- 0.398 0.038 -1.080 RESID 53 (L): -5.008 0.145 ----- -0.359 2.623 -0.176 RESID 54 (S): 2.429 0.207 ----- -2.619 -1.665 -0.221 RESID 55 (I): 0.286 0.759 ----- -1.851 1.942 0.616 RESID 56 (S): -3.986 -0.358 ----- -0.722 -1.112 -0.497 RESID 57 (N): 0.347 0.140 ----- 0.711 0.554 0.153 RESID 58 (A): -2.306 -0.215 ----- -0.133 -1.400 0.037 RESID 59 (S): 0.133 0.439 ----- 0.861 -1.141 -0.026 RESID 60 (D): -5.791 0.146 ----- -3.869 -1.430 0.008 RESID 61 (S): 2.492 0.254 ----- -2.559 -1.799 -0.193 RESID 62 (H): -1.095 -0.734 ----- 0.920 -2.119 -0.134 RESID 63 (G): 4.116 ----- ----- -0.336 ----- 0.086 RESID 64 (L): 0.712 -0.948 ----- 1.960 -1.187 -1.059 RESID 65 (A): -18.179 0.859 ----- -1.301 0.515 1.285 RESID 66 (S): -2.768 -0.488 ----- 0.179 -1.720 0.308 RESID 67 (T): -7.919 -0.280 ----- -1.423 -2.109 0.069 RESID 68 (L): -3.088 -0.356 ----- -0.405 -0.663 -0.079 RESID 69 (N): -2.863 -0.382 ----- -0.273 0.935 0.204 RESID 70 (Q): -2.630 -0.605 ----- 0.362 0.046 -0.315 RESID 71 (G): -6.536 ----- ----- -1.531 ----- 0.420 RESID 72 (N): -3.066 0.330 ----- -0.522 -2.158 0.132 RESID 73 (V): 1.717 -0.034 ----- -0.947 0.234 -0.321 RESID 74 (K): -1.524 0.431 ----- -0.187 -0.189 0.626 RESID 75 (V): 3.690 -0.566 ----- 0.496 -1.141 0.417 RESID 76 (T): 4.576 0.295 ----- -0.092 -0.813 -0.589 RESID 77 (A): 2.363 -0.700 ----- -2.188 -0.995 0.140 RESID 78 (S): -2.414 0.192 ----- -0.540 -0.481 -0.230 RESID 79 (I): -3.957 -0.237 ----- 1.086 -1.399 0.909 RESID 80 (G): 0.959 ----- ----- -0.132 ----- 0.458 RESID 81 (G): -0.977 ----- ----- -0.850 ----- 0.698 RESID 82 (I): 2.159 0.090 ----- -2.897 -2.111 0.291 RESID 83 (Q): -1.685 0.461 ----- -1.201 0.315 0.250 RESID 84 (G): 3.368 ----- ----- -0.274 ----- 0.665 RESID 85 (S): 0.049 1.181 ----- -0.875 0.771 0.481 RESID 86 (T): -0.065 0.196 ----- -0.138 -1.948 -0.307 RESID 87 (D): 0.047 0.547 ----- 0.228 -0.789 -0.519 RESID 88 (F): -0.634 -0.063 ----- -0.145 0.070 0.345 RESID 89 (K): 0.797 0.232 ----- -1.381 -0.948 -1.144 RESID 90 (V): -1.657 -0.275 ----- -0.042 -4.093 0.803 RESID 91 (T): 0.361 -0.210 ----- -0.941 -2.270 0.668 DATA CS_STAT_INFO N RMS: 4.009 ppm Count: 88 Average Difference: 0.903 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 94 Average Difference: 0.011 +/- 0.447 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: 1.533 ppm Count: 88 Average Difference: 0.895 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 83 Average Difference: 0.786 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 88 Average Difference: -0.142 +/- 0.593 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.513 -0.242 RESID 2 (P): CA 61.221 61.221 63.408 -2.187 RESID 2 (P): CB 31.416 31.416 32.354 -0.938 RESID 3 (A): N 123.801 123.801 119.756 4.045 RESID 3 (A): HA 4.206 4.206 4.014 0.192 RESID 3 (A): CA 51.395 51.395 52.700 -1.306 RESID 3 (A): CB 18.840 18.840 18.062 0.778 RESID 3 (A): H 8.647 8.647 8.489 0.158 RESID 4 (A): N 124.058 124.058 120.899 3.159 RESID 4 (A): HA 4.679 4.679 4.259 0.420 RESID 4 (A): CA 50.022 50.022 51.758 -1.736 RESID 4 (A): CB 19.897 19.897 19.325 0.572 RESID 4 (A): H 8.239 8.239 7.798 0.441 RESID 5 (L): N 124.019 124.019 124.807 -0.788 RESID 5 (L): HA 3.372 3.372 4.345 -0.973 RESID 5 (L): CA 55.008 55.008 56.731 -1.723 RESID 5 (L): CB 41.242 41.242 42.887 -1.645 RESID 5 (L): H 8.560 8.560 8.671 -0.111 RESID 6 (V): N 123.358 123.358 119.703 3.655 RESID 6 (V): HA 4.101 4.101 4.499 -0.398 RESID 6 (V): CA 62.340 62.340 62.568 -0.228 RESID 6 (V): CB 32.948 32.948 33.416 -0.468 RESID 6 (V): H 9.119 9.119 8.792 0.327 RESID 7 (S): N 112.139 112.139 111.128 1.011 RESID 7 (S): HA 4.445 4.445 4.692 -0.247 RESID 7 (S): CA 56.349 56.349 58.152 -1.803 RESID 7 (S): CB 64.361 64.361 64.747 -0.386 RESID 7 (S): H 7.680 7.680 7.485 0.195 RESID 8 (I): N 118.677 118.677 119.060 -0.383 RESID 8 (I): HA 4.681 4.681 4.336 0.345 RESID 8 (I): CA 59.146 59.146 58.719 0.427 RESID 8 (I): CB 41.674 41.674 41.100 0.574 RESID 8 (I): H 8.354 8.354 8.638 -0.284 RESID 9 (S): N 121.319 121.319 119.416 1.903 RESID 9 (S): HA 4.859 4.859 4.679 0.180 RESID 9 (S): CA 55.381 55.381 56.766 -1.385 RESID 9 (S): CB 64.243 64.243 63.597 0.646 RESID 9 (S): H 9.028 9.028 8.608 0.420 RESID 10 (V): N 127.508 127.508 126.081 1.427 RESID 10 (V): HA 5.051 5.051 4.722 0.329 RESID 10 (V): CA 60.912 60.912 59.782 1.129 RESID 10 (V): CB 33.387 33.387 34.511 -1.124 RESID 10 (V): H 8.911 8.911 8.359 0.552 RESID 11 (S): N 121.861 121.861 124.765 -2.904 RESID 11 (S): CB 64.373 64.373 62.931 1.442 RESID 11 (S): H 9.205 9.205 8.259 0.946 RESID 12 (P): HA 4.710 4.710 4.339 0.371 RESID 12 (P): CA 60.899 60.899 62.331 -1.432 RESID 12 (P): CB 34.089 34.089 32.493 1.596 RESID 13 (T): N 116.138 116.138 114.279 1.859 RESID 13 (T): HA 4.766 4.766 4.652 0.114 RESID 13 (T): CA 60.153 60.153 60.866 -0.713 RESID 13 (T): CB 69.426 69.426 70.388 -0.962 RESID 13 (T): H 8.679 8.679 8.345 0.334 RESID 14 (N): N 124.457 124.457 123.165 1.292 RESID 14 (N): HA 4.697 4.697 4.986 -0.289 RESID 14 (N): CA 53.128 53.128 52.409 0.719 RESID 14 (N): CB 36.593 36.593 39.161 -2.568 RESID 14 (N): H 8.710 8.710 8.807 -0.097 RESID 15 (S): N 113.672 113.672 117.650 -3.978 RESID 15 (S): HA 4.651 4.651 4.626 0.025 RESID 15 (S): CA 55.644 55.644 58.134 -2.490 RESID 15 (S): CB 63.953 63.953 64.525 -0.572 RESID 15 (S): H 9.127 9.127 8.370 0.757 RESID 16 (T): N 113.578 113.578 115.801 -2.223 RESID 16 (T): HA 4.975 4.975 4.691 0.284 RESID 16 (T): CA 58.445 58.445 60.882 -2.437 RESID 16 (T): CB 70.534 70.534 69.634 0.900 RESID 16 (T): H 7.962 7.962 8.369 -0.407 RESID 17 (V): N 121.480 121.480 125.922 -4.442 RESID 17 (V): HA 4.322 4.322 4.533 -0.211 RESID 17 (V): CA 59.937 59.937 60.453 -0.516 RESID 17 (V): CB 35.404 35.404 36.537 -1.133 RESID 17 (V): H 7.969 7.969 8.390 -0.421 RESID 18 (A): N 126.013 126.013 125.183 0.830 RESID 18 (A): HA 4.175 4.175 4.469 -0.294 RESID 18 (A): CA 50.963 50.963 51.911 -0.948 RESID 18 (A): CB 18.922 18.922 19.737 -0.815 RESID 18 (A): H 7.756 7.756 8.344 -0.588 RESID 19 (K): N 119.740 119.740 122.265 -2.525 RESID 19 (K): HA 3.489 3.489 4.139 -0.650 RESID 19 (K): CA 57.772 57.772 56.933 0.839 RESID 19 (K): CB 31.602 31.602 32.110 -0.508 RESID 19 (K): H 7.892 7.892 8.326 -0.434 RESID 20 (G): N 116.706 116.706 110.758 5.948 RESID 20 (G): CA 43.763 43.763 45.193 -1.430 RESID 20 (G): H 8.615 8.615 8.658 -0.043 RESID 21 (L): N 123.004 123.004 122.866 0.138 RESID 21 (L): HA 4.590 4.590 4.468 0.122 RESID 21 (L): CA 53.365 53.365 54.396 -1.031 RESID 21 (L): CB 40.962 40.962 46.341 -5.379 RESID 21 (L): H 8.013 8.013 7.802 0.211 RESID 22 (Q): N 117.502 117.502 117.400 0.102 RESID 22 (Q): HA 5.126 5.126 4.987 0.139 RESID 22 (Q): CA 53.669 53.669 53.781 -0.112 RESID 22 (Q): CB 30.914 30.914 31.518 -0.604 RESID 22 (Q): H 8.223 8.223 8.259 -0.036 RESID 23 (E): N 118.123 118.123 122.293 -4.170 RESID 23 (E): HA 4.562 4.562 4.589 -0.027 RESID 23 (E): CA 52.867 52.867 54.870 -2.003 RESID 23 (E): CB 32.874 32.874 31.879 0.995 RESID 23 (E): H 8.188 8.188 8.323 -0.135 RESID 24 (N): N 125.843 125.843 121.798 4.045 RESID 24 (N): HA 4.777 4.777 5.051 -0.274 RESID 24 (N): CA 52.511 52.511 52.066 0.445 RESID 24 (N): CB 39.746 39.746 40.726 -0.980 RESID 24 (N): H 9.391 9.391 8.457 0.934 RESID 25 (F): N 122.822 122.822 119.443 3.379 RESID 25 (F): HA 4.650 4.650 4.710 -0.060 RESID 25 (F): CA 57.123 57.123 56.894 0.229 RESID 25 (F): CB 39.059 39.059 43.022 -3.963 RESID 25 (F): H 8.059 8.059 8.438 -0.379 RESID 26 (K): N 119.114 119.114 119.448 -0.334 RESID 26 (K): HA 5.244 5.244 5.147 0.097 RESID 26 (K): CA 52.976 52.976 55.223 -2.247 RESID 26 (K): CB 34.661 34.661 36.730 -2.069 RESID 26 (K): H 9.255 9.255 8.808 0.447 RESID 27 (A): N 125.586 125.586 124.245 1.341 RESID 27 (A): HA 5.263 5.263 5.532 -0.269 RESID 27 (A): CA 48.817 48.817 50.866 -2.049 RESID 27 (A): CB 21.160 21.160 21.296 -0.136 RESID 27 (A): H 9.119 9.119 8.285 0.834 RESID 28 (T): N 120.628 120.628 120.636 -0.008 RESID 28 (T): HA 4.843 4.843 4.513 0.330 RESID 28 (T): CA 60.566 60.566 61.111 -0.545 RESID 28 (T): CB 69.478 69.478 68.781 0.697 RESID 28 (T): H 9.061 9.061 8.799 0.262 RESID 29 (G): N 115.787 115.787 113.318 2.469 RESID 29 (G): CA 44.316 44.316 44.059 0.257 RESID 29 (G): H 9.663 9.663 8.398 1.265 RESID 30 (I): N 123.084 123.084 120.800 2.284 RESID 30 (I): HA 4.781 4.781 4.380 0.401 RESID 30 (I): CA 59.388 59.388 59.979 -0.591 RESID 30 (I): CB 36.883 36.883 38.975 -2.092 RESID 30 (I): H 7.914 7.914 7.470 0.444 RESID 31 (F): N 125.209 125.209 124.335 0.874 RESID 31 (F): HA 5.370 5.370 4.970 0.400 RESID 31 (F): CA 56.487 56.487 56.099 0.388 RESID 31 (F): CB 41.153 41.153 41.873 -0.720 RESID 31 (F): H 8.316 8.316 8.349 -0.033 RESID 32 (T): N 113.843 113.843 117.090 -3.247 RESID 32 (T): HA 4.409 4.409 4.174 0.235 RESID 32 (T): CA 64.157 64.157 66.121 -1.964 RESID 32 (T): CB 68.540 68.540 68.733 -0.193 RESID 32 (T): H 9.335 9.335 8.575 0.760 RESID 33 (D): N 118.799 118.799 117.486 1.313 RESID 33 (D): HA 4.622 4.622 4.651 -0.029 RESID 33 (D): CA 51.963 51.963 53.991 -2.028 RESID 33 (D): CB 38.494 38.494 40.252 -1.758 RESID 33 (D): H 7.689 7.689 8.442 -0.753 RESID 34 (N): N 112.999 112.999 113.948 -0.949 RESID 34 (N): HA 4.350 4.350 4.305 0.045 RESID 34 (N): CA 54.346 54.346 54.518 -0.172 RESID 34 (N): CB 36.490 36.490 37.126 -0.636 RESID 34 (N): H 8.370 8.370 8.042 0.328 RESID 35 (S): N 115.544 115.544 114.720 0.824 RESID 35 (S): HA 4.410 4.410 4.668 -0.258 RESID 35 (S): CA 57.882 57.882 57.406 0.476 RESID 35 (S): CB 63.770 63.770 64.073 -0.303 RESID 35 (S): H 7.990 7.990 8.330 -0.340 RESID 36 (N): N 116.055 116.055 123.620 -7.565 RESID 36 (N): CA 50.674 50.674 52.697 -2.023 RESID 36 (N): CB 41.799 41.799 39.639 2.160 RESID 36 (N): H 8.518 8.518 8.518 -0.000 RESID 37 (S): N 113.193 113.193 117.375 -4.182 RESID 37 (S): HA 4.719 4.719 4.724 -0.005 RESID 37 (S): CA 56.801 56.801 57.240 -0.440 RESID 37 (S): CB 64.872 64.872 66.308 -1.437 RESID 37 (S): H 8.667 8.667 8.537 0.130 RESID 38 (D): N 123.964 123.964 121.095 2.869 RESID 38 (D): HA 4.982 4.982 4.517 0.465 RESID 38 (D): CA 54.201 54.201 54.365 -0.164 RESID 38 (D): CB 39.929 39.929 39.846 0.083 RESID 38 (D): H 8.849 8.849 8.514 0.335 RESID 39 (I): N 121.214 121.214 115.862 5.352 RESID 39 (I): HA 4.876 4.876 3.809 1.067 RESID 39 (I): CA 59.707 59.707 61.846 -2.139 RESID 39 (I): CB 37.086 37.086 35.327 1.759 RESID 39 (I): H 8.816 8.816 8.425 0.391 RESID 40 (T): N 122.861 122.861 115.791 7.070 RESID 40 (T): HA 4.289 4.289 4.035 0.254 RESID 40 (T): CB 68.527 68.527 68.750 -0.223 RESID 40 (T): H 8.679 8.679 7.920 0.759 RESID 41 (D): N 114.076 114.076 119.620 -5.544 RESID 41 (D): HA 3.697 3.697 4.730 -1.033 RESID 41 (D): CA 53.478 53.478 54.059 -0.581 RESID 41 (D): CB 38.718 38.718 40.871 -2.153 RESID 41 (D): H 8.539 8.539 8.240 0.299 RESID 42 (Q): N 117.086 117.086 117.027 0.059 RESID 42 (Q): HA 4.146 4.146 3.981 0.165 RESID 42 (Q): CA 55.536 55.536 56.237 -0.701 RESID 42 (Q): CB 30.216 30.216 27.869 2.347 RESID 42 (Q): H 7.718 7.718 7.892 -0.174 RESID 43 (V): N 109.916 109.916 124.696 -14.780 RESID 43 (V): HA 4.091 4.091 4.374 -0.283 RESID 43 (V): CA 58.840 58.840 60.245 -1.405 RESID 43 (V): CB 31.273 31.273 33.651 -2.377 RESID 43 (V): H 6.902 6.902 8.306 -1.404 RESID 44 (T): N 116.270 116.270 125.783 -9.513 RESID 44 (T): HA 4.311 4.311 4.606 -0.295 RESID 44 (T): CA 61.651 61.651 62.301 -0.650 RESID 44 (T): CB 68.890 68.890 69.304 -0.414 RESID 44 (T): H 8.787 8.787 8.062 0.725 RESID 45 (W): N 132.099 132.099 128.807 3.292 RESID 45 (W): HA 5.246 5.246 5.290 -0.044 RESID 45 (W): CA 55.387 55.387 56.185 -0.798 RESID 45 (W): CB 30.077 30.077 31.266 -1.189 RESID 45 (W): H 10.351 10.351 8.785 1.566 RESID 46 (D): N 121.897 121.897 125.323 -3.426 RESID 46 (D): HA 4.859 4.859 5.161 -0.302 RESID 46 (D): CA 52.797 52.797 53.477 -0.680 RESID 46 (D): CB 45.075 45.075 45.675 -0.600 RESID 46 (D): H 9.471 9.471 8.304 1.167 RESID 47 (S): N 113.805 113.805 116.254 -2.449 RESID 47 (S): HA 5.044 5.044 4.768 0.276 RESID 47 (S): CA 53.059 53.059 56.408 -3.349 RESID 47 (S): CB 64.880 64.880 64.628 0.252 RESID 47 (S): H 8.502 8.502 8.473 0.029 RESID 48 (S): N 119.614 119.614 117.799 1.815 RESID 48 (S): HA 4.281 4.281 4.302 -0.021 RESID 48 (S): CA 59.404 59.404 59.532 -0.129 RESID 48 (S): CB 62.026 62.026 63.718 -1.692 RESID 48 (S): H 8.518 8.518 8.667 -0.149 RESID 49 (N): N 118.260 118.260 122.658 -4.398 RESID 49 (N): HA 4.895 4.895 4.929 -0.034 RESID 49 (N): CA 52.841 52.841 52.477 0.364 RESID 49 (N): CB 37.720 37.720 37.432 0.288 RESID 49 (N): H 7.816 7.816 8.823 -1.008 RESID 50 (T): N 119.289 119.289 115.401 3.888 RESID 50 (T): HA 4.567 4.567 4.404 0.163 RESID 50 (T): CA 62.137 62.137 63.290 -1.153 RESID 50 (T): CB 67.100 67.100 69.387 -2.287 RESID 50 (T): H 9.048 9.048 8.381 0.667 RESID 51 (D): N 118.825 118.825 118.304 0.521 RESID 51 (D): HA 4.577 4.577 4.705 -0.128 RESID 51 (D): CA 54.690 54.690 54.829 -0.139 RESID 51 (D): CB 39.658 39.658 42.580 -2.922 RESID 51 (D): H 8.251 8.251 8.516 -0.265 RESID 52 (I): N 118.410 118.410 120.578 -2.168 RESID 52 (I): HA 3.926 3.926 4.314 -0.388 RESID 52 (I): CA 61.681 61.681 61.194 0.487 RESID 52 (I): CB 38.896 38.896 39.731 -0.835 RESID 52 (I): H 7.169 7.169 7.550 -0.381 RESID 53 (L): N 120.129 120.129 126.285 -6.156 RESID 53 (L): HA 5.022 5.022 5.169 -0.147 RESID 53 (L): CA 53.281 53.281 53.843 -0.562 RESID 53 (L): CB 46.405 46.405 45.045 1.360 RESID 53 (L): H 7.876 7.876 8.217 -0.341 RESID 54 (S): N 122.249 122.249 120.796 1.453 RESID 54 (S): HA 4.954 4.954 4.841 0.113 RESID 54 (S): CA 54.724 54.724 57.906 -3.182 RESID 54 (S): CB 64.417 64.417 65.415 -0.998 RESID 54 (S): H 8.650 8.650 8.858 -0.208 RESID 55 (I): N 123.973 123.973 125.808 -1.835 RESID 55 (I): HA 4.902 4.902 4.751 0.151 RESID 55 (I): CA 58.868 58.868 59.430 -0.562 RESID 55 (I): CB 41.418 41.418 39.677 1.741 RESID 55 (I): H 9.081 9.081 8.605 0.476 RESID 56 (S): N 119.541 119.541 123.118 -3.577 RESID 56 (S): HA 4.384 4.384 4.728 -0.344 RESID 56 (S): CA 56.626 56.626 57.650 -1.024 RESID 56 (S): CB 63.106 63.106 64.629 -1.523 RESID 56 (S): H 7.905 7.905 8.248 -0.343 RESID 57 (N): N 124.208 124.208 124.367 -0.159 RESID 57 (N): HA 5.016 5.016 4.907 0.109 RESID 57 (N): CA 52.469 52.469 54.081 -1.612 RESID 57 (N): CB 40.090 40.090 40.222 -0.133 RESID 57 (N): H 8.945 8.945 8.761 0.184 RESID 58 (A): N 124.301 124.301 128.113 -3.812 RESID 58 (A): HA 4.134 4.134 4.552 -0.418 RESID 58 (A): CA 51.287 51.287 52.479 -1.192 RESID 58 (A): CB 18.354 18.354 19.006 -0.652 RESID 58 (A): H 8.150 8.150 8.326 -0.176 RESID 59 (S): N 113.293 113.293 115.896 -2.603 RESID 59 (S): HA 4.706 4.706 4.299 0.407 RESID 59 (S): CA 60.003 60.003 60.029 -0.027 RESID 59 (S): CB 62.574 62.574 63.488 -0.914 RESID 59 (S): H 8.377 8.377 8.438 -0.061 RESID 60 (D): N 116.272 116.272 116.324 -0.052 RESID 60 (D): HA 4.671 4.671 4.780 -0.109 RESID 60 (D): CA 52.759 52.759 52.933 -0.174 RESID 60 (D): CB 39.712 39.712 43.594 -3.882 RESID 60 (D): H 8.310 8.310 7.573 0.737 RESID 61 (S): N 112.651 112.651 112.552 0.099 RESID 61 (S): HA 4.630 4.630 4.447 0.183 RESID 61 (S): CA 56.180 56.180 58.730 -2.550 RESID 61 (S): CB 61.843 61.843 64.929 -3.086 RESID 61 (S): H 7.588 7.588 7.999 -0.411 RESID 62 (H): N 119.790 119.790 121.832 -2.042 RESID 62 (H): HA 4.046 4.046 4.932 -0.886 RESID 62 (H): CA 56.919 56.919 56.136 0.782 RESID 62 (H): CB 27.524 27.524 29.553 -2.029 RESID 62 (H): H 8.030 8.030 7.441 0.589 RESID 63 (G): N 113.297 113.297 110.666 2.631 RESID 63 (G): CA 43.653 43.653 43.858 -0.205 RESID 63 (G): H 8.733 8.733 8.528 0.205 RESID 64 (L): N 120.663 120.663 122.819 -2.156 RESID 64 (L): HA 4.386 4.386 4.877 -0.491 RESID 64 (L): CA 54.893 54.893 53.629 1.264 RESID 64 (L): CB 41.463 41.463 40.743 0.720 RESID 64 (L): H 7.680 7.680 7.333 0.347 RESID 65 (A): N 108.347 108.347 127.660 -19.313 RESID 65 (A): HA 5.402 5.402 4.770 0.632 RESID 65 (A): CA 49.267 49.267 50.238 -0.971 RESID 65 (A): CB 21.555 21.555 20.106 1.449 RESID 65 (A): H 9.874 9.874 8.481 1.393 RESID 66 (S): N 115.950 115.950 120.786 -4.836 RESID 66 (S): HA 4.906 4.906 5.424 -0.518 RESID 66 (S): CA 56.645 56.645 56.459 0.186 RESID 66 (S): CB 63.823 63.823 65.537 -1.714 RESID 66 (S): H 8.938 8.938 8.810 0.128 RESID 67 (T): N 113.595 113.595 113.961 -0.366 RESID 67 (T): HA 4.649 4.649 5.107 -0.458 RESID 67 (T): CA 59.216 59.216 61.232 -2.016 RESID 67 (T): CB 69.006 69.006 72.660 -3.654 RESID 67 (T): H 8.257 8.257 8.451 -0.194 RESID 68 (L): N 124.152 124.152 121.343 2.809 RESID 68 (L): HA 4.362 4.362 4.642 -0.280 RESID 68 (L): CA 55.112 55.112 55.597 -0.485 RESID 68 (L): CB 42.915 42.915 43.219 -0.304 RESID 68 (L): H 8.616 8.616 8.270 0.346 RESID 69 (N): N 115.820 115.820 116.656 -0.836 RESID 69 (N): HA 4.660 4.660 4.889 -0.229 RESID 69 (N): CA 51.456 51.456 51.123 0.333 RESID 69 (N): CB 42.306 42.306 40.483 1.823 RESID 69 (N): H 7.965 7.965 8.041 -0.076 RESID 70 (Q): N 114.562 114.562 117.767 -3.205 RESID 70 (Q): HA 3.926 3.926 4.380 -0.454 RESID 70 (Q): CA 55.237 55.237 55.051 0.186 RESID 70 (Q): CB 29.006 29.006 30.059 -1.053 RESID 70 (Q): H 8.287 8.287 8.325 -0.038 RESID 71 (G): N 108.005 108.005 114.211 -6.206 RESID 71 (G): CA 43.686 43.686 44.782 -1.096 RESID 71 (G): H 8.520 8.520 8.184 0.336 RESID 72 (N): N 117.787 117.787 121.426 -3.639 RESID 72 (N): HA 5.473 5.473 4.728 0.745 RESID 72 (N): CA 51.691 51.691 52.097 -0.406 RESID 72 (N): CB 39.896 39.896 41.609 -1.714 RESID 72 (N): H 8.420 8.420 8.253 0.167 RESID 73 (V): N 115.846 115.846 118.916 -3.070 RESID 73 (V): HA 4.527 4.527 4.387 0.140 RESID 73 (V): CA 58.975 58.975 61.153 -2.178 RESID 73 (V): CB 35.179 35.179 36.151 -0.972 RESID 73 (V): H 8.990 8.990 8.725 0.265 RESID 74 (K): N 123.195 123.195 126.720 -3.525 RESID 74 (K): HA 5.154 5.154 4.655 0.499 RESID 74 (K): CA 53.881 53.881 54.818 -0.937 RESID 74 (K): CB 33.597 33.597 34.098 -0.501 RESID 74 (K): H 8.715 8.715 8.588 0.127 RESID 75 (V): N 129.521 129.521 126.960 2.561 RESID 75 (V): HA 4.543 4.543 4.792 -0.249 RESID 75 (V): CA 60.816 60.816 61.326 -0.510 RESID 75 (V): CB 32.483 32.483 33.226 -0.743 RESID 75 (V): H 8.975 8.975 8.577 0.398 RESID 76 (T): N 120.544 120.544 121.237 -0.693 RESID 76 (T): HA 5.067 5.067 4.613 0.454 RESID 76 (T): CA 59.783 59.783 61.109 -1.326 RESID 76 (T): CB 70.733 70.733 70.939 -0.205 RESID 76 (T): H 8.650 8.650 8.212 0.438 RESID 77 (A): N 126.453 126.453 128.276 -1.823 RESID 77 (A): HA 4.380 4.380 5.217 -0.837 RESID 77 (A): CA 48.430 48.430 50.544 -2.114 RESID 77 (A): CB 20.544 20.544 21.238 -0.694 RESID 77 (A): H 8.674 8.674 8.032 0.642 RESID 78 (S): N 113.566 113.566 116.490 -2.924 RESID 78 (S): HA 5.377 5.377 4.664 0.713 RESID 78 (S): CA 56.077 56.077 57.154 -1.077 RESID 78 (S): CB 65.730 65.730 65.894 -0.164 RESID 78 (S): H 8.116 8.116 8.325 -0.209 RESID 79 (I): N 121.070 121.070 123.672 -2.602 RESID 79 (I): HA 4.148 4.148 4.406 -0.258 RESID 79 (I): CA 61.124 61.124 60.599 0.525 RESID 79 (I): CB 38.809 38.809 40.693 -1.884 RESID 79 (I): H 8.446 8.446 7.630 0.816 RESID 80 (G): N 117.155 117.155 115.321 1.834 RESID 80 (G): CA 46.006 46.006 46.497 -0.491 RESID 80 (G): H 8.899 8.899 8.674 0.225 RESID 81 (G): N 110.715 110.715 111.759 -1.044 RESID 81 (G): CA 44.378 44.378 45.244 -0.866 RESID 81 (G): H 8.742 8.742 8.172 0.570 RESID 82 (I): N 124.113 124.113 122.316 1.797 RESID 82 (I): HA 4.202 4.202 4.119 0.083 RESID 82 (I): CA 59.033 59.033 60.397 -1.364 RESID 82 (I): CB 36.777 36.777 38.486 -1.708 RESID 82 (I): H 8.188 8.188 7.953 0.235 RESID 83 (Q): N 122.453 122.453 123.261 -0.808 RESID 83 (Q): HA 5.396 5.396 4.977 0.419 RESID 83 (Q): CA 53.020 53.020 53.979 -0.959 RESID 83 (Q): CB 32.515 32.515 31.950 0.565 RESID 83 (Q): H 8.423 8.423 8.344 0.079 RESID 84 (G): N 111.436 111.436 107.935 3.501 RESID 84 (G): CA 43.698 43.698 44.306 -0.608 RESID 84 (G): H 8.931 8.931 8.538 0.393 RESID 85 (S): N 113.877 113.877 116.956 -3.079 RESID 85 (S): HA 5.843 5.843 4.814 1.029 RESID 85 (S): CA 56.264 56.264 56.764 -0.500 RESID 85 (S): CB 66.946 66.946 66.028 0.918 RESID 85 (S): H 8.710 8.710 8.276 0.434 RESID 86 (T): N 115.389 115.389 113.535 1.854 RESID 86 (T): HA 4.772 4.772 4.845 -0.073 RESID 86 (T): CA 60.313 60.313 61.094 -0.781 RESID 86 (T): CB 69.852 69.852 71.177 -1.325 RESID 86 (T): H 8.854 8.854 8.439 0.415 RESID 87 (D): N 124.622 124.622 125.046 -0.424 RESID 87 (D): HA 5.438 5.438 5.018 0.420 RESID 87 (D): CA 53.796 53.796 53.523 0.273 RESID 87 (D): CB 42.010 42.010 43.449 -1.439 RESID 87 (D): H 7.953 7.953 8.511 -0.558 RESID 88 (F): N 123.577 123.577 128.226 -4.649 RESID 88 (F): HA 4.933 4.933 5.073 -0.140 RESID 88 (F): CA 56.968 56.968 55.910 1.058 RESID 88 (F): CB 42.884 42.884 42.115 0.769 RESID 88 (F): H 9.094 9.094 8.558 0.536 RESID 89 (K): N 126.966 126.966 129.240 -2.274 RESID 89 (K): HA 5.037 5.037 4.341 0.696 RESID 89 (K): CA 53.889 53.889 54.756 -0.867 RESID 89 (K): CB 34.669 34.669 35.222 -0.553 RESID 89 (K): H 7.269 7.269 8.338 -1.069 RESID 90 (V): N 126.146 126.146 127.228 -1.082 RESID 90 (V): HA 5.008 5.008 4.907 0.101 RESID 90 (V): CA 59.547 59.547 59.980 -0.433 RESID 90 (V): CB 30.948 30.948 32.965 -2.018 RESID 90 (V): H 9.086 9.086 7.554 1.532 RESID 91 (T): N 120.506 120.506 118.929 1.577 RESID 91 (T): HA 4.568 4.568 4.617 -0.049 RESID 91 (T): CA 59.348 59.348 60.628 -1.280 RESID 91 (T): CB 68.970 68.970 71.196 -2.226 RESID 91 (T): H 8.757 8.757 8.255 0.502 N HA C CA CB H RESID 3 (A): 4.045 0.192 ----- -1.306 0.778 0.158 RESID 4 (A): 3.159 0.420 ----- -1.736 0.572 0.441 RESID 5 (L): -0.788 -0.973 ----- -1.723 -1.645 -0.111 RESID 6 (V): 3.655 -0.398 ----- -0.228 -0.468 0.327 RESID 7 (S): 1.011 -0.247 ----- -1.803 -0.386 0.195 RESID 8 (I): -0.383 0.345 ----- 0.427 0.574 -0.284 RESID 9 (S): 1.903 0.180 ----- -1.385 0.646 0.420 RESID 10 (V): 1.427 0.329 ----- 1.129 -1.124 0.552 RESID 11 (S): -2.904 ----- ----- ----- 1.442 0.946 RESID 12 (P): ----- 0.371 ----- -1.432 1.596 ----- RESID 13 (T): 1.859 0.114 ----- -0.713 -0.962 0.334 RESID 14 (N): 1.292 -0.289 ----- 0.719 -2.568 -0.097 RESID 15 (S): -3.978 0.025 ----- -2.490 -0.572 0.757 RESID 16 (T): -2.223 0.284 ----- -2.437 0.900 -0.407 RESID 17 (V): -4.442 -0.211 ----- -0.516 -1.133 -0.421 RESID 18 (A): 0.830 -0.294 ----- -0.948 -0.815 -0.588 RESID 19 (K): -2.525 -0.650 ----- 0.839 -0.508 -0.434 RESID 20 (G): 5.948 ----- ----- -1.430 ----- -0.043 RESID 21 (L): 0.138 0.122 ----- -1.031 -5.379 0.211 RESID 22 (Q): 0.102 0.139 ----- -0.112 -0.604 -0.036 RESID 23 (E): -4.170 -0.027 ----- -2.003 0.995 -0.135 RESID 24 (N): 4.045 -0.274 ----- 0.445 -0.980 0.934 RESID 25 (F): 3.379 -0.060 ----- 0.229 -3.963 -0.379 RESID 26 (K): -0.334 0.097 ----- -2.247 -2.069 0.447 RESID 27 (A): 1.341 -0.269 ----- -2.049 -0.136 0.834 RESID 28 (T): -0.008 0.330 ----- -0.545 0.697 0.262 RESID 29 (G): 2.469 ----- ----- 0.257 ----- 1.265 RESID 30 (I): 2.284 0.401 ----- -0.591 -2.092 0.444 RESID 31 (F): 0.874 0.400 ----- 0.388 -0.720 -0.033 RESID 32 (T): -3.247 0.235 ----- -1.964 -0.193 0.760 RESID 33 (D): 1.313 -0.029 ----- -2.028 -1.758 -0.753 RESID 34 (N): -0.949 0.045 ----- -0.172 -0.636 0.328 RESID 35 (S): 0.824 -0.258 ----- 0.476 -0.303 -0.340 RESID 36 (N): -7.565 ----- ----- -2.023 2.160 -0.000 RESID 37 (S): -4.182 -0.005 ----- -0.440 -1.437 0.130 RESID 38 (D): 2.869 0.465 ----- -0.164 0.083 0.335 RESID 39 (I): 5.352 1.067 ----- -2.139 1.759 0.391 RESID 40 (T): 7.070 0.254 ----- ----- -0.223 0.759 RESID 41 (D): -5.544 -1.033 ----- -0.581 -2.153 0.299 RESID 42 (Q): 0.059 0.165 ----- -0.701 2.347 -0.174 RESID 43 (V): -14.780 -0.283 ----- -1.405 -2.377 -1.404 RESID 44 (T): -9.513 -0.295 ----- -0.650 -0.414 0.725 RESID 45 (W): 3.292 -0.044 ----- -0.798 -1.189 1.566 RESID 46 (D): -3.426 -0.302 ----- -0.680 -0.600 1.167 RESID 47 (S): -2.449 0.276 ----- -3.349 0.252 0.029 RESID 48 (S): 1.815 -0.021 ----- -0.129 -1.692 -0.149 RESID 49 (N): -4.398 -0.034 ----- 0.364 0.288 -1.008 RESID 50 (T): 3.888 0.163 ----- -1.153 -2.287 0.667 RESID 51 (D): 0.521 -0.128 ----- -0.139 -2.922 -0.265 RESID 52 (I): -2.168 -0.388 ----- 0.487 -0.835 -0.381 RESID 53 (L): -6.156 -0.147 ----- -0.562 1.360 -0.341 RESID 54 (S): 1.453 0.113 ----- -3.182 -0.998 -0.208 RESID 55 (I): -1.835 0.151 ----- -0.562 1.741 0.476 RESID 56 (S): -3.577 -0.344 ----- -1.024 -1.523 -0.343 RESID 57 (N): -0.159 0.109 ----- -1.612 -0.133 0.184 RESID 58 (A): -3.812 -0.418 ----- -1.192 -0.652 -0.176 RESID 59 (S): -2.603 0.407 ----- -0.027 -0.914 -0.061 RESID 60 (D): -0.052 -0.109 ----- -0.174 -3.882 0.737 RESID 61 (S): 0.099 0.183 ----- -2.550 -3.086 -0.411 RESID 62 (H): -2.042 -0.886 ----- 0.782 -2.029 0.589 RESID 63 (G): 2.631 ----- ----- -0.205 ----- 0.205 RESID 64 (L): -2.156 -0.491 ----- 1.264 0.720 0.347 RESID 65 (A): -19.313 0.632 ----- -0.971 1.449 1.393 RESID 66 (S): -4.836 -0.518 ----- 0.186 -1.714 0.128 RESID 67 (T): -0.366 -0.458 ----- -2.016 -3.654 -0.194 RESID 68 (L): 2.809 -0.280 ----- -0.485 -0.304 0.346 RESID 69 (N): -0.836 -0.229 ----- 0.333 1.823 -0.076 RESID 70 (Q): -3.205 -0.454 ----- 0.186 -1.053 -0.038 RESID 71 (G): -6.206 ----- ----- -1.096 ----- 0.336 RESID 72 (N): -3.639 0.745 ----- -0.406 -1.714 0.167 RESID 73 (V): -3.070 0.140 ----- -2.178 -0.972 0.265 RESID 74 (K): -3.525 0.499 ----- -0.937 -0.501 0.127 RESID 75 (V): 2.561 -0.249 ----- -0.510 -0.743 0.398 RESID 76 (T): -0.693 0.454 ----- -1.326 -0.205 0.438 RESID 77 (A): -1.823 -0.837 ----- -2.114 -0.694 0.642 RESID 78 (S): -2.924 0.713 ----- -1.077 -0.164 -0.209 RESID 79 (I): -2.602 -0.258 ----- 0.525 -1.884 0.816 RESID 80 (G): 1.834 ----- ----- -0.491 ----- 0.225 RESID 81 (G): -1.044 ----- ----- -0.866 ----- 0.570 RESID 82 (I): 1.797 0.083 ----- -1.364 -1.708 0.235 RESID 83 (Q): -0.808 0.419 ----- -0.959 0.565 0.079 RESID 84 (G): 3.501 ----- ----- -0.608 ----- 0.393 RESID 85 (S): -3.079 1.029 ----- -0.500 0.918 0.434 RESID 86 (T): 1.854 -0.073 ----- -0.781 -1.325 0.415 RESID 87 (D): -0.424 0.420 ----- 0.273 -1.439 -0.558 RESID 88 (F): -4.649 -0.140 ----- 1.058 0.769 0.536 RESID 89 (K): -2.274 0.696 ----- -0.867 -0.553 -1.069 RESID 90 (V): -1.082 0.101 ----- -0.433 -2.018 1.532 RESID 91 (T): 1.577 -0.049 ----- -1.280 -2.226 0.502 DATA CS_STAT_INFO N RMS: 4.075 ppm Count: 88 Average Difference: 0.931 +/- 3.990 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 94 Average Difference: -0.009 +/- 0.434 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: 88 Average Difference: 0.789 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 83 Average Difference: 0.696 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 88 Average Difference: -0.194 +/- 0.538 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.519 -0.248 RESID 2 (P): CA 61.221 61.221 63.262 -2.041 RESID 2 (P): CB 31.416 31.416 32.376 -0.959 RESID 3 (A): N 123.801 123.801 122.488 1.313 RESID 3 (A): HA 4.206 4.206 3.973 0.233 RESID 3 (A): CA 51.395 51.395 52.677 -1.282 RESID 3 (A): CB 18.840 18.840 18.233 0.607 RESID 3 (A): H 8.647 8.647 8.518 0.129 RESID 4 (A): N 124.058 124.058 126.641 -2.583 RESID 4 (A): HA 4.679 4.679 4.744 -0.065 RESID 4 (A): CA 50.022 50.022 50.871 -0.849 RESID 4 (A): CB 19.897 19.897 21.216 -1.319 RESID 4 (A): H 8.239 8.239 8.298 -0.059 RESID 5 (L): N 124.019 124.019 123.172 0.847 RESID 5 (L): HA 3.372 3.372 4.175 -0.803 RESID 5 (L): CA 55.008 55.008 55.812 -0.804 RESID 5 (L): CB 41.242 41.242 41.284 -0.042 RESID 5 (L): H 8.560 8.560 8.596 -0.036 RESID 6 (V): N 123.358 123.358 124.762 -1.404 RESID 6 (V): HA 4.101 4.101 4.353 -0.252 RESID 6 (V): CA 62.340 62.340 63.112 -0.772 RESID 6 (V): CB 32.948 32.948 33.443 -0.494 RESID 6 (V): H 9.119 9.119 8.783 0.336 RESID 7 (S): N 112.139 112.139 110.348 1.791 RESID 7 (S): HA 4.445 4.445 4.781 -0.336 RESID 7 (S): CA 56.349 56.349 58.716 -2.367 RESID 7 (S): CB 64.361 64.361 65.485 -1.124 RESID 7 (S): H 7.680 7.680 7.707 -0.027 RESID 8 (I): N 118.677 118.677 119.738 -1.061 RESID 8 (I): HA 4.681 4.681 4.463 0.218 RESID 8 (I): CA 59.146 59.146 60.391 -1.244 RESID 8 (I): CB 41.674 41.674 42.139 -0.466 RESID 8 (I): H 8.354 8.354 8.512 -0.158 RESID 9 (S): N 121.319 121.319 123.250 -1.931 RESID 9 (S): HA 4.859 4.859 4.879 -0.020 RESID 9 (S): CA 55.381 55.381 57.505 -2.124 RESID 9 (S): CB 64.243 64.243 64.162 0.081 RESID 9 (S): H 9.028 9.028 8.446 0.582 RESID 10 (V): N 127.508 127.508 122.011 5.497 RESID 10 (V): HA 5.051 5.051 4.569 0.482 RESID 10 (V): CA 60.912 60.912 60.734 0.178 RESID 10 (V): CB 33.387 33.387 34.146 -0.759 RESID 10 (V): H 8.911 8.911 8.465 0.446 RESID 11 (S): N 121.861 121.861 122.465 -0.604 RESID 11 (S): CB 64.373 64.373 63.193 1.180 RESID 11 (S): H 9.205 9.205 8.429 0.776 RESID 12 (P): HA 4.710 4.710 4.142 0.568 RESID 12 (P): CA 60.899 60.899 62.335 -1.436 RESID 12 (P): CB 34.089 34.089 32.174 1.915 RESID 13 (T): N 116.138 116.138 117.326 -1.188 RESID 13 (T): HA 4.766 4.766 4.378 0.388 RESID 13 (T): CA 60.153 60.153 61.292 -1.139 RESID 13 (T): CB 69.426 69.426 69.958 -0.532 RESID 13 (T): H 8.679 8.679 8.001 0.678 RESID 14 (N): N 124.457 124.457 125.501 -1.044 RESID 14 (N): HA 4.697 4.697 5.294 -0.597 RESID 14 (N): CA 53.128 53.128 52.287 0.841 RESID 14 (N): CB 36.593 36.593 39.092 -2.499 RESID 14 (N): H 8.710 8.710 8.814 -0.104 RESID 15 (S): N 113.672 113.672 117.170 -3.498 RESID 15 (S): HA 4.651 4.651 4.578 0.073 RESID 15 (S): CA 55.644 55.644 57.245 -1.601 RESID 15 (S): CB 63.953 63.953 65.068 -1.115 RESID 15 (S): H 9.127 9.127 8.306 0.821 RESID 16 (T): N 113.578 113.578 116.058 -2.480 RESID 16 (T): HA 4.975 4.975 4.663 0.312 RESID 16 (T): CA 58.445 58.445 60.063 -1.618 RESID 16 (T): CB 70.534 70.534 69.646 0.888 RESID 16 (T): H 7.962 7.962 8.114 -0.152 RESID 17 (V): N 121.480 121.480 121.223 0.257 RESID 17 (V): HA 4.322 4.322 4.668 -0.346 RESID 17 (V): CA 59.937 59.937 59.237 0.700 RESID 17 (V): CB 35.404 35.404 35.615 -0.211 RESID 17 (V): H 7.969 7.969 8.804 -0.835 RESID 18 (A): N 126.013 126.013 126.244 -0.231 RESID 18 (A): HA 4.175 4.175 4.254 -0.079 RESID 18 (A): CA 50.963 50.963 51.854 -0.891 RESID 18 (A): CB 18.922 18.922 19.562 -0.640 RESID 18 (A): H 7.756 7.756 8.422 -0.666 RESID 19 (K): N 119.740 119.740 121.404 -1.664 RESID 19 (K): HA 3.489 3.489 3.994 -0.505 RESID 19 (K): CA 57.772 57.772 56.926 0.846 RESID 19 (K): CB 31.602 31.602 31.919 -0.317 RESID 19 (K): H 7.892 7.892 8.411 -0.519 RESID 20 (G): N 116.706 116.706 112.123 4.583 RESID 20 (G): CA 43.763 43.763 45.883 -2.120 RESID 20 (G): H 8.615 8.615 8.366 0.249 RESID 21 (L): N 123.004 123.004 123.389 -0.385 RESID 21 (L): HA 4.590 4.590 4.720 -0.130 RESID 21 (L): CA 53.365 53.365 53.198 0.167 RESID 21 (L): CB 40.962 40.962 45.935 -4.973 RESID 21 (L): H 8.013 8.013 7.619 0.394 RESID 22 (Q): N 117.502 117.502 117.070 0.432 RESID 22 (Q): HA 5.126 5.126 5.157 -0.031 RESID 22 (Q): CA 53.669 53.669 54.862 -1.193 RESID 22 (Q): CB 30.914 30.914 31.787 -0.873 RESID 22 (Q): H 8.223 8.223 8.267 -0.044 RESID 23 (E): N 118.123 118.123 123.538 -5.415 RESID 23 (E): HA 4.562 4.562 4.802 -0.240 RESID 23 (E): CA 52.867 52.867 54.812 -1.945 RESID 23 (E): CB 32.874 32.874 33.777 -0.903 RESID 23 (E): H 8.188 8.188 8.948 -0.760 RESID 24 (N): N 125.843 125.843 120.829 5.014 RESID 24 (N): HA 4.777 4.777 5.465 -0.688 RESID 24 (N): CA 52.511 52.511 52.270 0.241 RESID 24 (N): CB 39.746 39.746 40.222 -0.476 RESID 24 (N): H 9.391 9.391 8.657 0.734 RESID 25 (F): N 122.822 122.822 120.340 2.482 RESID 25 (F): HA 4.650 4.650 4.730 -0.080 RESID 25 (F): CA 57.123 57.123 57.114 0.009 RESID 25 (F): CB 39.059 39.059 42.274 -3.215 RESID 25 (F): H 8.059 8.059 8.218 -0.159 RESID 26 (K): N 119.114 119.114 120.763 -1.649 RESID 26 (K): HA 5.244 5.244 4.775 0.469 RESID 26 (K): CA 52.976 52.976 55.638 -2.662 RESID 26 (K): CB 34.661 34.661 34.951 -0.290 RESID 26 (K): H 9.255 9.255 8.784 0.471 RESID 27 (A): N 125.586 125.586 127.718 -2.132 RESID 27 (A): HA 5.263 5.263 5.365 -0.102 RESID 27 (A): CA 48.817 48.817 51.264 -2.447 RESID 27 (A): CB 21.160 21.160 22.390 -1.230 RESID 27 (A): H 9.119 9.119 8.817 0.302 RESID 28 (T): N 120.628 120.628 116.801 3.827 RESID 28 (T): HA 4.843 4.843 4.623 0.220 RESID 28 (T): CA 60.566 60.566 61.128 -0.562 RESID 28 (T): CB 69.478 69.478 69.498 -0.020 RESID 28 (T): H 9.061 9.061 8.487 0.574 RESID 29 (G): N 115.787 115.787 112.300 3.487 RESID 29 (G): CA 44.316 44.316 43.502 0.814 RESID 29 (G): H 9.663 9.663 8.579 1.084 RESID 30 (I): N 123.084 123.084 124.168 -1.084 RESID 30 (I): HA 4.781 4.781 4.234 0.547 RESID 30 (I): CA 59.388 59.388 60.082 -0.694 RESID 30 (I): CB 36.883 36.883 39.739 -2.856 RESID 30 (I): H 7.914 7.914 8.121 -0.207 RESID 31 (F): N 125.209 125.209 124.904 0.305 RESID 31 (F): HA 5.370 5.370 5.055 0.315 RESID 31 (F): CA 56.487 56.487 55.327 1.160 RESID 31 (F): CB 41.153 41.153 42.268 -1.115 RESID 31 (F): H 8.316 8.316 8.406 -0.090 RESID 32 (T): N 113.843 113.843 116.569 -2.726 RESID 32 (T): HA 4.409 4.409 4.165 0.244 RESID 32 (T): CA 64.157 64.157 64.612 -0.455 RESID 32 (T): CB 68.540 68.540 68.406 0.133 RESID 32 (T): H 9.335 9.335 8.812 0.523 RESID 33 (D): N 118.799 118.799 119.347 -0.548 RESID 33 (D): HA 4.622 4.622 4.546 0.076 RESID 33 (D): CA 51.963 51.963 54.059 -2.096 RESID 33 (D): CB 38.494 38.494 39.904 -1.410 RESID 33 (D): H 7.689 7.689 8.343 -0.654 RESID 34 (N): N 112.999 112.999 114.559 -1.560 RESID 34 (N): HA 4.350 4.350 4.318 0.032 RESID 34 (N): CA 54.346 54.346 54.629 -0.283 RESID 34 (N): CB 36.490 36.490 37.214 -0.724 RESID 34 (N): H 8.370 8.370 8.101 0.269 RESID 35 (S): N 115.544 115.544 112.888 2.656 RESID 35 (S): HA 4.410 4.410 4.671 -0.261 RESID 35 (S): CA 57.882 57.882 57.322 0.560 RESID 35 (S): CB 63.770 63.770 63.974 -0.204 RESID 35 (S): H 7.990 7.990 8.620 -0.630 RESID 36 (N): N 116.055 116.055 118.730 -2.675 RESID 36 (N): CA 50.674 50.674 52.819 -2.145 RESID 36 (N): CB 41.799 41.799 39.578 2.221 RESID 36 (N): H 8.518 8.518 8.149 0.369 RESID 37 (S): N 113.193 113.193 115.900 -2.707 RESID 37 (S): HA 4.719 4.719 4.673 0.046 RESID 37 (S): CA 56.801 56.801 57.522 -0.721 RESID 37 (S): CB 64.872 64.872 65.744 -0.872 RESID 37 (S): H 8.667 8.667 8.566 0.102 RESID 38 (D): N 123.964 123.964 122.746 1.218 RESID 38 (D): HA 4.982 4.982 4.889 0.093 RESID 38 (D): CA 54.201 54.201 54.093 0.109 RESID 38 (D): CB 39.929 39.929 41.096 -1.167 RESID 38 (D): H 8.849 8.849 8.855 -0.006 RESID 39 (I): N 121.214 121.214 119.757 1.457 RESID 39 (I): HA 4.876 4.876 3.766 1.110 RESID 39 (I): CA 59.707 59.707 62.323 -2.616 RESID 39 (I): CB 37.086 37.086 36.236 0.850 RESID 39 (I): H 8.816 8.816 8.987 -0.171 RESID 40 (T): N 122.861 122.861 115.868 6.993 RESID 40 (T): HA 4.289 4.289 4.137 0.152 RESID 40 (T): CB 68.527 68.527 68.834 -0.307 RESID 40 (T): H 8.679 8.679 8.085 0.594 RESID 41 (D): N 114.076 114.076 118.898 -4.822 RESID 41 (D): HA 3.697 3.697 4.789 -1.092 RESID 41 (D): CA 53.478 53.478 53.939 -0.461 RESID 41 (D): CB 38.718 38.718 41.060 -2.342 RESID 41 (D): H 8.539 8.539 8.235 0.304 RESID 42 (Q): N 117.086 117.086 118.029 -0.943 RESID 42 (Q): HA 4.146 4.146 3.958 0.188 RESID 42 (Q): CA 55.536 55.536 55.711 -0.174 RESID 42 (Q): CB 30.216 30.216 27.495 2.721 RESID 42 (Q): H 7.718 7.718 7.484 0.234 RESID 43 (V): N 109.916 109.916 120.416 -10.500 RESID 43 (V): HA 4.091 4.091 3.899 0.192 RESID 43 (V): CA 58.840 58.840 63.901 -5.061 RESID 43 (V): CB 31.273 31.273 32.033 -0.760 RESID 43 (V): H 6.902 6.902 8.077 -1.175 RESID 44 (T): N 116.270 116.270 122.537 -6.267 RESID 44 (T): HA 4.311 4.311 4.238 0.073 RESID 44 (T): CA 61.651 61.651 62.554 -0.903 RESID 44 (T): CB 68.890 68.890 68.495 0.395 RESID 44 (T): H 8.787 8.787 8.065 0.722 RESID 45 (W): N 132.099 132.099 125.406 6.693 RESID 45 (W): HA 5.246 5.246 5.720 -0.474 RESID 45 (W): CA 55.387 55.387 54.373 1.014 RESID 45 (W): CB 30.077 30.077 31.309 -1.232 RESID 45 (W): H 10.351 10.351 7.739 2.612 RESID 46 (D): N 121.897 121.897 120.448 1.449 RESID 46 (D): HA 4.859 4.859 5.139 -0.280 RESID 46 (D): CA 52.797 52.797 54.426 -1.629 RESID 46 (D): CB 45.075 45.075 45.726 -0.651 RESID 46 (D): H 9.471 9.471 8.368 1.103 RESID 47 (S): N 113.805 113.805 116.613 -2.808 RESID 47 (S): HA 5.044 5.044 5.079 -0.035 RESID 47 (S): CA 53.059 53.059 56.467 -3.408 RESID 47 (S): CB 64.880 64.880 65.310 -0.430 RESID 47 (S): H 8.502 8.502 8.543 -0.041 RESID 48 (S): N 119.614 119.614 117.767 1.847 RESID 48 (S): HA 4.281 4.281 4.447 -0.166 RESID 48 (S): CA 59.404 59.404 59.715 -0.311 RESID 48 (S): CB 62.026 62.026 63.829 -1.803 RESID 48 (S): H 8.518 8.518 8.501 0.017 RESID 49 (N): N 118.260 118.260 118.210 0.050 RESID 49 (N): HA 4.895 4.895 4.955 -0.060 RESID 49 (N): CA 52.841 52.841 53.013 -0.172 RESID 49 (N): CB 37.720 37.720 39.214 -1.494 RESID 49 (N): H 7.816 7.816 8.589 -0.773 RESID 50 (T): N 119.289 119.289 114.995 4.294 RESID 50 (T): HA 4.567 4.567 4.261 0.306 RESID 50 (T): CA 62.137 62.137 64.605 -2.468 RESID 50 (T): CB 67.100 67.100 69.103 -2.003 RESID 50 (T): H 9.048 9.048 8.091 0.957 RESID 51 (D): N 118.825 118.825 119.130 -0.305 RESID 51 (D): HA 4.577 4.577 4.733 -0.156 RESID 51 (D): CA 54.690 54.690 53.932 0.758 RESID 51 (D): CB 39.658 39.658 42.415 -2.757 RESID 51 (D): H 8.251 8.251 8.110 0.141 RESID 52 (I): N 118.410 118.410 120.781 -2.371 RESID 52 (I): HA 3.926 3.926 4.309 -0.383 RESID 52 (I): CA 61.681 61.681 60.973 0.708 RESID 52 (I): CB 38.896 38.896 38.388 0.508 RESID 52 (I): H 7.169 7.169 7.693 -0.524 RESID 53 (L): N 120.129 120.129 128.790 -8.661 RESID 53 (L): HA 5.022 5.022 4.765 0.257 RESID 53 (L): CA 53.281 53.281 53.811 -0.530 RESID 53 (L): CB 46.405 46.405 43.785 2.620 RESID 53 (L): H 7.876 7.876 8.425 -0.549 RESID 54 (S): N 122.249 122.249 120.103 2.146 RESID 54 (S): HA 4.954 4.954 4.741 0.213 RESID 54 (S): CA 54.724 54.724 57.767 -3.043 RESID 54 (S): CB 64.417 64.417 64.966 -0.549 RESID 54 (S): H 8.650 8.650 8.627 0.023 RESID 55 (I): N 123.973 123.973 122.337 1.636 RESID 55 (I): HA 4.902 4.902 4.126 0.776 RESID 55 (I): CA 58.868 58.868 59.083 -0.215 RESID 55 (I): CB 41.418 41.418 39.588 1.830 RESID 55 (I): H 9.081 9.081 8.123 0.958 RESID 56 (S): N 119.541 119.541 121.335 -1.794 RESID 56 (S): HA 4.384 4.384 3.929 0.455 RESID 56 (S): CA 56.626 56.626 56.532 0.094 RESID 56 (S): CB 63.106 63.106 66.327 -3.221 RESID 56 (S): H 7.905 7.905 8.172 -0.267 RESID 57 (N): N 124.208 124.208 123.768 0.440 RESID 57 (N): HA 5.016 5.016 4.646 0.370 RESID 57 (N): CA 52.469 52.469 51.398 1.071 RESID 57 (N): CB 40.090 40.090 38.248 1.842 RESID 57 (N): H 8.945 8.945 8.423 0.522 RESID 58 (A): N 124.301 124.301 125.175 -0.874 RESID 58 (A): HA 4.134 4.134 4.168 -0.034 RESID 58 (A): CA 51.287 51.287 52.559 -1.272 RESID 58 (A): CB 18.354 18.354 19.408 -1.054 RESID 58 (A): H 8.150 8.150 7.957 0.193 RESID 59 (S): N 113.293 113.293 115.523 -2.230 RESID 59 (S): HA 4.706 4.706 4.262 0.444 RESID 59 (S): CA 60.003 60.003 58.967 1.036 RESID 59 (S): CB 62.574 62.574 63.880 -1.306 RESID 59 (S): H 8.377 8.377 8.514 -0.137 RESID 60 (D): N 116.272 116.272 121.169 -4.897 RESID 60 (D): HA 4.671 4.671 4.486 0.185 RESID 60 (D): CA 52.759 52.759 56.723 -3.964 RESID 60 (D): CB 39.712 39.712 41.046 -1.334 RESID 60 (D): H 8.310 8.310 8.684 -0.374 RESID 61 (S): N 112.651 112.651 109.182 3.469 RESID 61 (S): HA 4.630 4.630 4.616 0.014 RESID 61 (S): CA 56.180 56.180 58.287 -2.107 RESID 61 (S): CB 61.843 61.843 63.667 -1.824 RESID 61 (S): H 7.588 7.588 7.753 -0.165 RESID 62 (H): N 119.790 119.790 122.309 -2.519 RESID 62 (H): HA 4.046 4.046 5.126 -1.080 RESID 62 (H): CA 56.919 56.919 55.594 1.325 RESID 62 (H): CB 27.524 27.524 30.887 -3.363 RESID 62 (H): H 8.030 8.030 8.241 -0.211 RESID 63 (G): N 113.297 113.297 106.631 6.666 RESID 63 (G): CA 43.653 43.653 43.814 -0.161 RESID 63 (G): H 8.733 8.733 8.230 0.503 RESID 64 (L): N 120.663 120.663 113.994 6.669 RESID 64 (L): HA 4.386 4.386 5.394 -1.008 RESID 64 (L): CA 54.893 54.893 54.157 0.736 RESID 64 (L): CB 41.463 41.463 43.594 -2.131 RESID 64 (L): H 7.680 7.680 8.440 -0.760 RESID 65 (A): N 108.347 108.347 125.870 -17.523 RESID 65 (A): HA 5.402 5.402 4.490 0.912 RESID 65 (A): CA 49.267 49.267 50.354 -1.087 RESID 65 (A): CB 21.555 21.555 20.942 0.613 RESID 65 (A): H 9.874 9.874 8.844 1.030 RESID 66 (S): N 115.950 115.950 118.214 -2.264 RESID 66 (S): HA 4.906 4.906 5.248 -0.343 RESID 66 (S): CA 56.645 56.645 56.500 0.145 RESID 66 (S): CB 63.823 63.823 64.670 -0.847 RESID 66 (S): H 8.938 8.938 8.543 0.395 RESID 67 (T): N 113.595 113.595 117.320 -3.725 RESID 67 (T): HA 4.649 4.649 4.673 -0.024 RESID 67 (T): CA 59.216 59.216 60.894 -1.678 RESID 67 (T): CB 69.006 69.006 71.861 -2.855 RESID 67 (T): H 8.257 8.257 8.206 0.051 RESID 68 (L): N 124.152 124.152 124.848 -0.696 RESID 68 (L): HA 4.362 4.362 4.824 -0.462 RESID 68 (L): CA 55.112 55.112 55.393 -0.281 RESID 68 (L): CB 42.915 42.915 43.639 -0.724 RESID 68 (L): H 8.616 8.616 8.166 0.450 RESID 69 (N): N 115.820 115.820 119.332 -3.512 RESID 69 (N): HA 4.660 4.660 4.923 -0.263 RESID 69 (N): CA 51.456 51.456 51.485 -0.029 RESID 69 (N): CB 42.306 42.306 41.252 1.054 RESID 69 (N): H 7.965 7.965 7.810 0.155 RESID 70 (Q): N 114.562 114.562 121.030 -6.468 RESID 70 (Q): HA 3.926 3.926 4.571 -0.645 RESID 70 (Q): CA 55.237 55.237 56.485 -1.248 RESID 70 (Q): CB 29.006 29.006 28.010 0.996 RESID 70 (Q): H 8.287 8.287 8.907 -0.620 RESID 71 (G): N 108.005 108.005 110.042 -2.037 RESID 71 (G): CA 43.686 43.686 45.900 -2.213 RESID 71 (G): H 8.520 8.520 8.185 0.335 RESID 72 (N): N 117.787 117.787 119.883 -2.096 RESID 72 (N): HA 5.473 5.473 4.967 0.506 RESID 72 (N): CA 51.691 51.691 52.279 -0.588 RESID 72 (N): CB 39.896 39.896 41.959 -2.063 RESID 72 (N): H 8.420 8.420 8.331 0.089 RESID 73 (V): N 115.846 115.846 118.383 -2.537 RESID 73 (V): HA 4.527 4.527 4.374 0.153 RESID 73 (V): CA 58.975 58.975 60.794 -1.819 RESID 73 (V): CB 35.179 35.179 36.046 -0.867 RESID 73 (V): H 8.990 8.990 8.760 0.230 RESID 74 (K): N 123.195 123.195 126.931 -3.736 RESID 74 (K): HA 5.154 5.154 4.672 0.482 RESID 74 (K): CA 53.881 53.881 55.221 -1.340 RESID 74 (K): CB 33.597 33.597 33.220 0.377 RESID 74 (K): H 8.715 8.715 8.661 0.054 RESID 75 (V): N 129.521 129.521 128.464 1.057 RESID 75 (V): HA 4.543 4.543 5.377 -0.834 RESID 75 (V): CA 60.816 60.816 60.261 0.555 RESID 75 (V): CB 32.483 32.483 34.066 -1.583 RESID 75 (V): H 8.975 8.975 8.469 0.506 RESID 76 (T): N 120.544 120.544 116.040 4.504 RESID 76 (T): HA 5.067 5.067 4.897 0.170 RESID 76 (T): CA 59.783 59.783 60.184 -0.401 RESID 76 (T): CB 70.733 70.733 71.309 -0.576 RESID 76 (T): H 8.650 8.650 8.376 0.274 RESID 77 (A): N 126.453 126.453 127.017 -0.564 RESID 77 (A): HA 4.380 4.380 5.753 -1.373 RESID 77 (A): CA 48.430 48.430 51.135 -2.705 RESID 77 (A): CB 20.544 20.544 22.711 -2.167 RESID 77 (A): H 8.674 8.674 8.118 0.556 RESID 78 (S): N 113.566 113.566 117.019 -3.453 RESID 78 (S): HA 5.377 5.377 4.877 0.500 RESID 78 (S): CA 56.077 56.077 57.775 -1.698 RESID 78 (S): CB 65.730 65.730 66.101 -0.371 RESID 78 (S): H 8.116 8.116 8.357 -0.241 RESID 79 (I): N 121.070 121.070 122.938 -1.868 RESID 79 (I): HA 4.148 4.148 4.488 -0.340 RESID 79 (I): CA 61.124 61.124 60.780 0.344 RESID 79 (I): CB 38.809 38.809 41.283 -2.474 RESID 79 (I): H 8.446 8.446 7.901 0.545 RESID 80 (G): N 117.155 117.155 114.974 2.181 RESID 80 (G): CA 46.006 46.006 45.832 0.174 RESID 80 (G): H 8.899 8.899 8.628 0.271 RESID 81 (G): N 110.715 110.715 109.916 0.799 RESID 81 (G): CA 44.378 44.378 44.582 -0.204 RESID 81 (G): H 8.742 8.742 8.546 0.196 RESID 82 (I): N 124.113 124.113 120.259 3.854 RESID 82 (I): HA 4.202 4.202 4.268 -0.066 RESID 82 (I): CA 59.033 59.033 61.002 -1.968 RESID 82 (I): CB 36.777 36.777 42.313 -5.536 RESID 82 (I): H 8.188 8.188 7.292 0.896 RESID 83 (Q): N 122.453 122.453 122.707 -0.254 RESID 83 (Q): HA 5.396 5.396 4.706 0.690 RESID 83 (Q): CA 53.020 53.020 54.357 -1.337 RESID 83 (Q): CB 32.515 32.515 31.628 0.887 RESID 83 (Q): H 8.423 8.423 8.409 0.014 RESID 84 (G): N 111.436 111.436 110.613 0.823 RESID 84 (G): CA 43.698 43.698 44.218 -0.520 RESID 84 (G): H 8.931 8.931 8.567 0.364 RESID 85 (S): N 113.877 113.877 115.681 -1.804 RESID 85 (S): HA 5.843 5.843 4.880 0.963 RESID 85 (S): CA 56.264 56.264 57.112 -0.848 RESID 85 (S): CB 66.946 66.946 66.070 0.875 RESID 85 (S): H 8.710 8.710 8.414 0.296 RESID 86 (T): N 115.389 115.389 117.064 -1.675 RESID 86 (T): HA 4.772 4.772 4.659 0.113 RESID 86 (T): CA 60.313 60.313 61.459 -1.146 RESID 86 (T): CB 69.852 69.852 72.055 -2.204 RESID 86 (T): H 8.854 8.854 8.784 0.070 RESID 87 (D): N 124.622 124.622 127.945 -3.323 RESID 87 (D): HA 5.438 5.438 4.991 0.447 RESID 87 (D): CA 53.796 53.796 52.965 0.831 RESID 87 (D): CB 42.010 42.010 42.821 -0.811 RESID 87 (D): H 7.953 7.953 8.492 -0.539 RESID 88 (F): N 123.577 123.577 124.722 -1.145 RESID 88 (F): HA 4.933 4.933 5.258 -0.325 RESID 88 (F): CA 56.968 56.968 56.830 0.138 RESID 88 (F): CB 42.884 42.884 42.478 0.406 RESID 88 (F): H 9.094 9.094 8.712 0.382 RESID 89 (K): N 126.966 126.966 125.497 1.469 RESID 89 (K): HA 5.037 5.037 4.742 0.295 RESID 89 (K): CA 53.889 53.889 54.421 -0.532 RESID 89 (K): CB 34.669 34.669 33.577 1.092 RESID 89 (K): H 7.269 7.269 8.454 -1.185 RESID 90 (V): N 126.146 126.146 128.173 -2.027 RESID 90 (V): HA 5.008 5.008 5.110 -0.102 RESID 90 (V): CA 59.547 59.547 61.111 -1.564 RESID 90 (V): CB 30.948 30.948 32.526 -1.578 RESID 90 (V): H 9.086 9.086 8.804 0.282 RESID 91 (T): N 120.506 120.506 119.885 0.621 RESID 91 (T): HA 4.568 4.568 4.642 -0.074 RESID 91 (T): CA 59.348 59.348 60.097 -0.750 RESID 91 (T): CB 68.970 68.970 70.957 -1.987 RESID 91 (T): H 8.757 8.757 7.965 0.792 N HA C CA CB H RESID 3 (A): 1.313 0.233 ----- -1.282 0.607 0.129 RESID 4 (A): -2.583 -0.065 ----- -0.849 -1.319 -0.059 RESID 5 (L): 0.847 -0.803 ----- -0.804 -0.042 -0.036 RESID 6 (V): -1.404 -0.252 ----- -0.772 -0.494 0.336 RESID 7 (S): 1.791 -0.336 ----- -2.367 -1.124 -0.027 RESID 8 (I): -1.061 0.218 ----- -1.244 -0.466 -0.158 RESID 9 (S): -1.931 -0.020 ----- -2.124 0.081 0.582 RESID 10 (V): 5.497 0.482 ----- 0.178 -0.759 0.446 RESID 11 (S): -0.604 ----- ----- ----- 1.180 0.776 RESID 12 (P): ----- 0.568 ----- -1.436 1.915 ----- RESID 13 (T): -1.188 0.388 ----- -1.139 -0.532 0.678 RESID 14 (N): -1.044 -0.597 ----- 0.841 -2.499 -0.104 RESID 15 (S): -3.498 0.073 ----- -1.601 -1.115 0.821 RESID 16 (T): -2.480 0.312 ----- -1.618 0.888 -0.152 RESID 17 (V): 0.257 -0.346 ----- 0.700 -0.211 -0.835 RESID 18 (A): -0.231 -0.079 ----- -0.891 -0.640 -0.666 RESID 19 (K): -1.664 -0.505 ----- 0.846 -0.317 -0.519 RESID 20 (G): 4.583 ----- ----- -2.120 ----- 0.249 RESID 21 (L): -0.385 -0.130 ----- 0.167 -4.973 0.394 RESID 22 (Q): 0.432 -0.031 ----- -1.193 -0.873 -0.044 RESID 23 (E): -5.415 -0.240 ----- -1.945 -0.903 -0.760 RESID 24 (N): 5.014 -0.688 ----- 0.241 -0.476 0.734 RESID 25 (F): 2.482 -0.080 ----- 0.009 -3.215 -0.159 RESID 26 (K): -1.649 0.469 ----- -2.662 -0.290 0.471 RESID 27 (A): -2.132 -0.102 ----- -2.447 -1.230 0.302 RESID 28 (T): 3.827 0.220 ----- -0.562 -0.020 0.574 RESID 29 (G): 3.487 ----- ----- 0.814 ----- 1.084 RESID 30 (I): -1.084 0.547 ----- -0.694 -2.856 -0.207 RESID 31 (F): 0.305 0.315 ----- 1.160 -1.115 -0.090 RESID 32 (T): -2.726 0.244 ----- -0.455 0.133 0.523 RESID 33 (D): -0.548 0.076 ----- -2.096 -1.410 -0.654 RESID 34 (N): -1.560 0.032 ----- -0.283 -0.724 0.269 RESID 35 (S): 2.656 -0.261 ----- 0.560 -0.204 -0.630 RESID 36 (N): -2.675 ----- ----- -2.145 2.221 0.369 RESID 37 (S): -2.707 0.046 ----- -0.721 -0.872 0.102 RESID 38 (D): 1.218 0.093 ----- 0.109 -1.167 -0.006 RESID 39 (I): 1.457 1.110 ----- -2.616 0.850 -0.171 RESID 40 (T): 6.993 0.152 ----- ----- -0.307 0.594 RESID 41 (D): -4.822 -1.092 ----- -0.461 -2.342 0.304 RESID 42 (Q): -0.943 0.188 ----- -0.174 2.721 0.234 RESID 43 (V): -10.500 0.192 ----- -5.061 -0.760 -1.175 RESID 44 (T): -6.267 0.073 ----- -0.903 0.395 0.722 RESID 45 (W): 6.693 -0.474 ----- 1.014 -1.232 2.612 RESID 46 (D): 1.449 -0.280 ----- -1.629 -0.651 1.103 RESID 47 (S): -2.808 -0.035 ----- -3.408 -0.430 -0.041 RESID 48 (S): 1.847 -0.166 ----- -0.311 -1.803 0.017 RESID 49 (N): 0.050 -0.060 ----- -0.172 -1.494 -0.773 RESID 50 (T): 4.294 0.306 ----- -2.468 -2.003 0.957 RESID 51 (D): -0.305 -0.156 ----- 0.758 -2.757 0.141 RESID 52 (I): -2.371 -0.383 ----- 0.708 0.508 -0.524 RESID 53 (L): -8.661 0.257 ----- -0.530 2.620 -0.549 RESID 54 (S): 2.146 0.213 ----- -3.043 -0.549 0.023 RESID 55 (I): 1.636 0.776 ----- -0.215 1.830 0.958 RESID 56 (S): -1.794 0.455 ----- 0.094 -3.221 -0.267 RESID 57 (N): 0.440 0.370 ----- 1.071 1.842 0.522 RESID 58 (A): -0.874 -0.034 ----- -1.272 -1.054 0.193 RESID 59 (S): -2.230 0.444 ----- 1.036 -1.306 -0.137 RESID 60 (D): -4.897 0.185 ----- -3.964 -1.334 -0.374 RESID 61 (S): 3.469 0.014 ----- -2.107 -1.824 -0.165 RESID 62 (H): -2.519 -1.080 ----- 1.325 -3.363 -0.211 RESID 63 (G): 6.666 ----- ----- -0.161 ----- 0.503 RESID 64 (L): 6.669 -1.008 ----- 0.736 -2.131 -0.760 RESID 65 (A): -17.523 0.912 ----- -1.087 0.613 1.030 RESID 66 (S): -2.264 -0.343 ----- 0.145 -0.847 0.395 RESID 67 (T): -3.725 -0.024 ----- -1.678 -2.855 0.051 RESID 68 (L): -0.696 -0.462 ----- -0.281 -0.724 0.450 RESID 69 (N): -3.512 -0.263 ----- -0.029 1.054 0.155 RESID 70 (Q): -6.468 -0.645 ----- -1.248 0.996 -0.620 RESID 71 (G): -2.037 ----- ----- -2.213 ----- 0.335 RESID 72 (N): -2.096 0.506 ----- -0.588 -2.063 0.089 RESID 73 (V): -2.537 0.153 ----- -1.819 -0.867 0.230 RESID 74 (K): -3.736 0.482 ----- -1.340 0.377 0.054 RESID 75 (V): 1.057 -0.834 ----- 0.555 -1.583 0.506 RESID 76 (T): 4.504 0.170 ----- -0.401 -0.576 0.274 RESID 77 (A): -0.564 -1.373 ----- -2.705 -2.167 0.556 RESID 78 (S): -3.453 0.500 ----- -1.698 -0.371 -0.241 RESID 79 (I): -1.868 -0.340 ----- 0.344 -2.474 0.545 RESID 80 (G): 2.181 ----- ----- 0.174 ----- 0.271 RESID 81 (G): 0.799 ----- ----- -0.204 ----- 0.196 RESID 82 (I): 3.854 -0.066 ----- -1.968 -5.536 0.896 RESID 83 (Q): -0.254 0.690 ----- -1.337 0.887 0.014 RESID 84 (G): 0.823 ----- ----- -0.520 ----- 0.364 RESID 85 (S): -1.804 0.963 ----- -0.848 0.875 0.296 RESID 86 (T): -1.675 0.113 ----- -1.146 -2.204 0.070 RESID 87 (D): -3.323 0.447 ----- 0.831 -0.811 -0.539 RESID 88 (F): -1.145 -0.325 ----- 0.138 0.406 0.382 RESID 89 (K): 1.469 0.295 ----- -0.532 1.092 -1.185 RESID 90 (V): -2.027 -0.102 ----- -1.564 -1.578 0.282 RESID 91 (T): 0.621 -0.074 ----- -0.750 -1.987 0.792 DATA CS_STAT_INFO N RMS: 3.764 ppm Count: 88 Average Difference: 0.630 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 94 Average Difference: 0.026 +/- 0.492 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: 1.498 ppm Count: 88 Average Difference: 0.834 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.684 ppm Count: 83 Average Difference: 0.746 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 88 Average Difference: -0.149 +/- 0.568 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.408 -0.137 RESID 2 (P): CA 61.221 61.221 62.941 -1.720 RESID 2 (P): CB 31.416 31.416 32.189 -0.773 RESID 3 (A): N 123.801 123.801 121.652 2.149 RESID 3 (A): HA 4.206 4.206 3.723 0.483 RESID 3 (A): CA 51.395 51.395 52.107 -0.712 RESID 3 (A): CB 18.840 18.840 18.526 0.314 RESID 3 (A): H 8.647 8.647 8.021 0.626 RESID 4 (A): N 124.058 124.058 126.278 -2.220 RESID 4 (A): HA 4.679 4.679 4.481 0.198 RESID 4 (A): CA 50.022 50.022 51.099 -1.077 RESID 4 (A): CB 19.897 19.897 19.806 0.091 RESID 4 (A): H 8.239 8.239 8.572 -0.333 RESID 5 (L): N 124.019 124.019 122.623 1.396 RESID 5 (L): HA 3.372 3.372 4.024 -0.652 RESID 5 (L): CA 55.008 55.008 54.993 0.015 RESID 5 (L): CB 41.242 41.242 41.801 -0.559 RESID 5 (L): H 8.560 8.560 8.923 -0.363 RESID 6 (V): N 123.358 123.358 119.312 4.046 RESID 6 (V): HA 4.101 4.101 4.029 0.072 RESID 6 (V): CA 62.340 62.340 63.757 -1.417 RESID 6 (V): CB 32.948 32.948 32.337 0.612 RESID 6 (V): H 9.119 9.119 7.797 1.322 RESID 7 (S): N 112.139 112.139 125.330 -13.191 RESID 7 (S): HA 4.445 4.445 4.721 -0.276 RESID 7 (S): CA 56.349 56.349 56.979 -0.630 RESID 7 (S): CB 64.361 64.361 64.247 0.114 RESID 7 (S): H 7.680 7.680 8.484 -0.804 RESID 8 (I): N 118.677 118.677 123.668 -4.991 RESID 8 (I): HA 4.681 4.681 5.237 -0.556 RESID 8 (I): CA 59.146 59.146 59.339 -0.193 RESID 8 (I): CB 41.674 41.674 41.355 0.319 RESID 8 (I): H 8.354 8.354 8.371 -0.017 RESID 9 (S): N 121.319 121.319 121.978 -0.659 RESID 9 (S): HA 4.859 4.859 4.773 0.086 RESID 9 (S): CA 55.381 55.381 57.466 -2.085 RESID 9 (S): CB 64.243 64.243 64.403 -0.160 RESID 9 (S): H 9.028 9.028 8.179 0.849 RESID 10 (V): N 127.508 127.508 126.079 1.429 RESID 10 (V): HA 5.051 5.051 4.733 0.318 RESID 10 (V): CA 60.912 60.912 60.421 0.491 RESID 10 (V): CB 33.387 33.387 33.275 0.112 RESID 10 (V): H 8.911 8.911 8.692 0.219 RESID 11 (S): N 121.861 121.861 123.916 -2.055 RESID 11 (S): CB 64.373 64.373 63.365 1.008 RESID 11 (S): H 9.205 9.205 8.700 0.505 RESID 12 (P): HA 4.710 4.710 4.547 0.163 RESID 12 (P): CA 60.899 60.899 62.442 -1.543 RESID 12 (P): CB 34.089 34.089 32.580 1.509 RESID 13 (T): N 116.138 116.138 116.391 -0.253 RESID 13 (T): HA 4.766 4.766 4.541 0.225 RESID 13 (T): CA 60.153 60.153 60.909 -0.756 RESID 13 (T): CB 69.426 69.426 70.521 -1.095 RESID 13 (T): H 8.679 8.679 8.291 0.388 RESID 14 (N): N 124.457 124.457 126.937 -2.480 RESID 14 (N): HA 4.697 4.697 4.963 -0.266 RESID 14 (N): CA 53.128 53.128 53.847 -0.719 RESID 14 (N): CB 36.593 36.593 38.835 -2.242 RESID 14 (N): H 8.710 8.710 8.920 -0.210 RESID 15 (S): N 113.672 113.672 117.657 -3.985 RESID 15 (S): HA 4.651 4.651 4.670 -0.018 RESID 15 (S): CA 55.644 55.644 56.616 -0.972 RESID 15 (S): CB 63.953 63.953 64.388 -0.435 RESID 15 (S): H 9.127 9.127 8.285 0.842 RESID 16 (T): N 113.578 113.578 112.824 0.754 RESID 16 (T): HA 4.975 4.975 4.652 0.323 RESID 16 (T): CA 58.445 58.445 60.867 -2.422 RESID 16 (T): CB 70.534 70.534 70.544 -0.010 RESID 16 (T): H 7.962 7.962 8.159 -0.197 RESID 17 (V): N 121.480 121.480 115.998 5.482 RESID 17 (V): HA 4.322 4.322 4.614 -0.292 RESID 17 (V): CA 59.937 59.937 59.690 0.247 RESID 17 (V): CB 35.404 35.404 35.658 -0.255 RESID 17 (V): H 7.969 7.969 8.762 -0.793 RESID 18 (A): N 126.013 126.013 124.911 1.102 RESID 18 (A): HA 4.175 4.175 4.332 -0.157 RESID 18 (A): CA 50.963 50.963 51.487 -0.524 RESID 18 (A): CB 18.922 18.922 19.618 -0.696 RESID 18 (A): H 7.756 7.756 8.314 -0.558 RESID 19 (K): N 119.740 119.740 121.557 -1.817 RESID 19 (K): HA 3.489 3.489 4.035 -0.546 RESID 19 (K): CA 57.772 57.772 57.075 0.697 RESID 19 (K): CB 31.602 31.602 32.799 -1.197 RESID 19 (K): H 7.892 7.892 8.444 -0.552 RESID 20 (G): N 116.706 116.706 114.061 2.645 RESID 20 (G): CA 43.763 43.763 45.246 -1.483 RESID 20 (G): H 8.615 8.615 8.690 -0.075 RESID 21 (L): N 123.004 123.004 122.983 0.021 RESID 21 (L): HA 4.590 4.590 4.537 0.053 RESID 21 (L): CA 53.365 53.365 54.216 -0.851 RESID 21 (L): CB 40.962 40.962 45.878 -4.916 RESID 21 (L): H 8.013 8.013 7.913 0.100 RESID 22 (Q): N 117.502 117.502 118.005 -0.503 RESID 22 (Q): HA 5.126 5.126 4.985 0.141 RESID 22 (Q): CA 53.669 53.669 53.956 -0.287 RESID 22 (Q): CB 30.914 30.914 31.540 -0.626 RESID 22 (Q): H 8.223 8.223 8.290 -0.067 RESID 23 (E): N 118.123 118.123 121.934 -3.811 RESID 23 (E): HA 4.562 4.562 4.500 0.062 RESID 23 (E): CA 52.867 52.867 55.076 -2.209 RESID 23 (E): CB 32.874 32.874 32.929 -0.056 RESID 23 (E): H 8.188 8.188 8.287 -0.099 RESID 24 (N): N 125.843 125.843 122.041 3.802 RESID 24 (N): HA 4.777 4.777 4.544 0.233 RESID 24 (N): CA 52.511 52.511 52.479 0.032 RESID 24 (N): CB 39.746 39.746 38.875 0.871 RESID 24 (N): H 9.391 9.391 8.430 0.961 RESID 25 (F): N 122.822 122.822 120.576 2.246 RESID 25 (F): HA 4.650 4.650 4.687 -0.037 RESID 25 (F): CA 57.123 57.123 56.124 0.999 RESID 25 (F): CB 39.059 39.059 41.360 -2.301 RESID 25 (F): H 8.059 8.059 7.852 0.207 RESID 26 (K): N 119.114 119.114 119.811 -0.697 RESID 26 (K): HA 5.244 5.244 4.803 0.441 RESID 26 (K): CA 52.976 52.976 56.462 -3.486 RESID 26 (K): CB 34.661 34.661 35.451 -0.790 RESID 26 (K): H 9.255 9.255 8.692 0.563 RESID 27 (A): N 125.586 125.586 128.143 -2.557 RESID 27 (A): HA 5.263 5.263 5.452 -0.189 RESID 27 (A): CA 48.817 48.817 51.169 -2.352 RESID 27 (A): CB 21.160 21.160 22.148 -0.988 RESID 27 (A): H 9.119 9.119 8.946 0.173 RESID 28 (T): N 120.628 120.628 116.330 4.298 RESID 28 (T): HA 4.843 4.843 4.620 0.223 RESID 28 (T): CA 60.566 60.566 60.711 -0.144 RESID 28 (T): CB 69.478 69.478 69.689 -0.212 RESID 28 (T): H 9.061 9.061 8.064 0.997 RESID 29 (G): N 115.787 115.787 113.363 2.424 RESID 29 (G): CA 44.316 44.316 44.145 0.171 RESID 29 (G): H 9.663 9.663 8.667 0.996 RESID 30 (I): N 123.084 123.084 121.279 1.805 RESID 30 (I): HA 4.781 4.781 4.796 -0.015 RESID 30 (I): CA 59.388 59.388 58.891 0.497 RESID 30 (I): CB 36.883 36.883 41.133 -4.250 RESID 30 (I): H 7.914 7.914 8.073 -0.159 RESID 31 (F): N 125.209 125.209 120.136 5.073 RESID 31 (F): HA 5.370 5.370 5.182 0.188 RESID 31 (F): CA 56.487 56.487 55.272 1.215 RESID 31 (F): CB 41.153 41.153 40.904 0.249 RESID 31 (F): H 8.316 8.316 7.084 1.232 RESID 32 (T): N 113.843 113.843 113.560 0.283 RESID 32 (T): HA 4.409 4.409 4.072 0.337 RESID 32 (T): CA 64.157 64.157 65.002 -0.845 RESID 32 (T): CB 68.540 68.540 68.760 -0.219 RESID 32 (T): H 9.335 9.335 9.003 0.332 RESID 33 (D): N 118.799 118.799 120.667 -1.868 RESID 33 (D): HA 4.622 4.622 4.638 -0.016 RESID 33 (D): CA 51.963 51.963 54.821 -2.858 RESID 33 (D): CB 38.494 38.494 41.174 -2.680 RESID 33 (D): H 7.689 7.689 8.582 -0.893 RESID 34 (N): N 112.999 112.999 117.320 -4.321 RESID 34 (N): HA 4.350 4.350 4.830 -0.480 RESID 34 (N): CA 54.346 54.346 53.560 0.786 RESID 34 (N): CB 36.490 36.490 40.996 -4.506 RESID 34 (N): H 8.370 8.370 7.872 0.498 RESID 35 (S): N 115.544 115.544 117.444 -1.900 RESID 35 (S): HA 4.410 4.410 4.141 0.269 RESID 35 (S): CA 57.882 57.882 59.116 -1.234 RESID 35 (S): CB 63.770 63.770 62.927 0.843 RESID 35 (S): H 7.990 7.990 8.488 -0.498 RESID 36 (N): N 116.055 116.055 122.254 -6.199 RESID 36 (N): CA 50.674 50.674 51.910 -1.236 RESID 36 (N): CB 41.799 41.799 42.385 -0.586 RESID 36 (N): H 8.518 8.518 7.381 1.137 RESID 37 (S): N 113.193 113.193 115.316 -2.123 RESID 37 (S): HA 4.719 4.719 4.416 0.303 RESID 37 (S): CA 56.801 56.801 58.490 -1.689 RESID 37 (S): CB 64.872 64.872 64.516 0.356 RESID 37 (S): H 8.667 8.667 8.424 0.243 RESID 38 (D): N 123.964 123.964 122.794 1.170 RESID 38 (D): HA 4.982 4.982 4.553 0.429 RESID 38 (D): CA 54.201 54.201 56.273 -2.072 RESID 38 (D): CB 39.929 39.929 40.583 -0.654 RESID 38 (D): H 8.849 8.849 8.734 0.115 RESID 39 (I): N 121.214 121.214 122.529 -1.315 RESID 39 (I): HA 4.876 4.876 4.249 0.627 RESID 39 (I): CA 59.707 59.707 61.989 -2.281 RESID 39 (I): CB 37.086 37.086 38.600 -1.514 RESID 39 (I): H 8.816 8.816 8.286 0.530 RESID 40 (T): N 122.861 122.861 116.911 5.950 RESID 40 (T): HA 4.289 4.289 4.188 0.101 RESID 40 (T): CB 68.527 68.527 69.406 -0.879 RESID 40 (T): H 8.679 8.679 8.121 0.558 RESID 41 (D): N 114.076 114.076 118.416 -4.340 RESID 41 (D): HA 3.697 3.697 4.684 -0.987 RESID 41 (D): CA 53.478 53.478 54.126 -0.648 RESID 41 (D): CB 38.718 38.718 41.165 -2.447 RESID 41 (D): H 8.539 8.539 8.321 0.218 RESID 42 (Q): N 117.086 117.086 118.550 -1.464 RESID 42 (Q): HA 4.146 4.146 3.943 0.203 RESID 42 (Q): CA 55.536 55.536 56.525 -0.989 RESID 42 (Q): CB 30.216 30.216 27.730 2.486 RESID 42 (Q): H 7.718 7.718 7.967 -0.249 RESID 43 (V): N 109.916 109.916 125.203 -15.287 RESID 43 (V): HA 4.091 4.091 3.950 0.141 RESID 43 (V): CA 58.840 58.840 62.785 -3.945 RESID 43 (V): CB 31.273 31.273 33.009 -1.736 RESID 43 (V): H 6.902 6.902 8.498 -1.596 RESID 44 (T): N 116.270 116.270 124.410 -8.140 RESID 44 (T): HA 4.311 4.311 4.528 -0.217 RESID 44 (T): CA 61.651 61.651 62.368 -0.717 RESID 44 (T): CB 68.890 68.890 68.806 0.084 RESID 44 (T): H 8.787 8.787 8.169 0.618 RESID 45 (W): N 132.099 132.099 127.540 4.559 RESID 45 (W): HA 5.246 5.246 4.896 0.350 RESID 45 (W): CA 55.387 55.387 55.914 -0.527 RESID 45 (W): CB 30.077 30.077 32.238 -2.161 RESID 45 (W): H 10.351 10.351 8.649 1.702 RESID 46 (D): N 121.897 121.897 124.573 -2.676 RESID 46 (D): HA 4.859 4.859 5.003 -0.144 RESID 46 (D): CA 52.797 52.797 53.386 -0.589 RESID 46 (D): CB 45.075 45.075 44.717 0.359 RESID 46 (D): H 9.471 9.471 8.269 1.202 RESID 47 (S): N 113.805 113.805 119.006 -5.201 RESID 47 (S): HA 5.044 5.044 4.652 0.392 RESID 47 (S): CA 53.059 53.059 56.859 -3.800 RESID 47 (S): CB 64.880 64.880 64.229 0.651 RESID 47 (S): H 8.502 8.502 8.440 0.062 RESID 48 (S): N 119.614 119.614 121.383 -1.769 RESID 48 (S): HA 4.281 4.281 4.222 0.059 RESID 48 (S): CA 59.404 59.404 59.741 -0.337 RESID 48 (S): CB 62.026 62.026 63.337 -1.311 RESID 48 (S): H 8.518 8.518 8.527 -0.009 RESID 49 (N): N 118.260 118.260 117.360 0.900 RESID 49 (N): HA 4.895 4.895 4.868 0.027 RESID 49 (N): CA 52.841 52.841 53.998 -1.157 RESID 49 (N): CB 37.720 37.720 38.374 -0.654 RESID 49 (N): H 7.816 7.816 8.701 -0.885 RESID 50 (T): N 119.289 119.289 111.203 8.086 RESID 50 (T): HA 4.567 4.567 4.432 0.135 RESID 50 (T): CA 62.137 62.137 62.865 -0.728 RESID 50 (T): CB 67.100 67.100 69.698 -2.598 RESID 50 (T): H 9.048 9.048 8.153 0.895 RESID 51 (D): N 118.825 118.825 121.064 -2.239 RESID 51 (D): HA 4.577 4.577 4.766 -0.189 RESID 51 (D): CA 54.690 54.690 54.185 0.505 RESID 51 (D): CB 39.658 39.658 42.655 -2.997 RESID 51 (D): H 8.251 8.251 8.400 -0.149 RESID 52 (I): N 118.410 118.410 122.067 -3.657 RESID 52 (I): HA 3.926 3.926 4.289 -0.363 RESID 52 (I): CA 61.681 61.681 61.436 0.245 RESID 52 (I): CB 38.896 38.896 38.318 0.578 RESID 52 (I): H 7.169 7.169 8.252 -1.083 RESID 53 (L): N 120.129 120.129 124.315 -4.186 RESID 53 (L): HA 5.022 5.022 5.084 -0.062 RESID 53 (L): CA 53.281 53.281 54.638 -1.357 RESID 53 (L): CB 46.405 46.405 44.991 1.414 RESID 53 (L): H 7.876 7.876 8.287 -0.411 RESID 54 (S): N 122.249 122.249 118.160 4.089 RESID 54 (S): HA 4.954 4.954 4.879 0.075 RESID 54 (S): CA 54.724 54.724 57.197 -2.473 RESID 54 (S): CB 64.417 64.417 65.732 -1.315 RESID 54 (S): H 8.650 8.650 8.714 -0.064 RESID 55 (I): N 123.973 123.973 121.329 2.644 RESID 55 (I): HA 4.902 4.902 4.656 0.246 RESID 55 (I): CA 58.868 58.868 59.550 -0.682 RESID 55 (I): CB 41.418 41.418 41.199 0.219 RESID 55 (I): H 9.081 9.081 8.376 0.705 RESID 56 (S): N 119.541 119.541 121.622 -2.081 RESID 56 (S): HA 4.384 4.384 4.773 -0.389 RESID 56 (S): CA 56.626 56.626 58.122 -1.496 RESID 56 (S): CB 63.106 63.106 64.569 -1.463 RESID 56 (S): H 7.905 7.905 8.450 -0.545 RESID 57 (N): N 124.208 124.208 123.037 1.171 RESID 57 (N): HA 5.016 5.016 4.934 0.082 RESID 57 (N): CA 52.469 52.469 53.559 -1.090 RESID 57 (N): CB 40.090 40.090 39.609 0.481 RESID 57 (N): H 8.945 8.945 8.789 0.156 RESID 58 (A): N 124.301 124.301 123.653 0.648 RESID 58 (A): HA 4.134 4.134 4.418 -0.284 RESID 58 (A): CA 51.287 51.287 52.124 -0.837 RESID 58 (A): CB 18.354 18.354 19.823 -1.469 RESID 58 (A): H 8.150 8.150 8.315 -0.165 RESID 59 (S): N 113.293 113.293 115.149 -1.856 RESID 59 (S): HA 4.706 4.706 4.131 0.575 RESID 59 (S): CA 60.003 60.003 60.490 -0.487 RESID 59 (S): CB 62.574 62.574 63.317 -0.743 RESID 59 (S): H 8.377 8.377 8.697 -0.320 RESID 60 (D): N 116.272 116.272 114.260 2.012 RESID 60 (D): HA 4.671 4.671 4.626 0.045 RESID 60 (D): CA 52.759 52.759 54.340 -1.581 RESID 60 (D): CB 39.712 39.712 40.886 -1.174 RESID 60 (D): H 8.310 8.310 7.904 0.406 RESID 61 (S): N 112.651 112.651 113.611 -0.960 RESID 61 (S): HA 4.630 4.630 4.681 -0.051 RESID 61 (S): CA 56.180 56.180 58.446 -2.266 RESID 61 (S): CB 61.843 61.843 65.013 -3.170 RESID 61 (S): H 7.588 7.588 7.785 -0.197 RESID 62 (H): N 119.790 119.790 120.641 -0.851 RESID 62 (H): HA 4.046 4.046 4.586 -0.540 RESID 62 (H): CA 56.919 56.919 56.518 0.401 RESID 62 (H): CB 27.524 27.524 29.463 -1.939 RESID 62 (H): H 8.030 8.030 8.198 -0.168 RESID 63 (G): N 113.297 113.297 110.632 2.665 RESID 63 (G): CA 43.653 43.653 44.784 -1.131 RESID 63 (G): H 8.733 8.733 8.389 0.344 RESID 64 (L): N 120.663 120.663 115.469 5.194 RESID 64 (L): HA 4.386 4.386 4.459 -0.073 RESID 64 (L): CA 54.893 54.893 55.066 -0.173 RESID 64 (L): CB 41.463 41.463 43.699 -2.236 RESID 64 (L): H 7.680 7.680 7.645 0.035 RESID 65 (A): N 108.347 108.347 125.454 -17.107 RESID 65 (A): HA 5.402 5.402 4.849 0.553 RESID 65 (A): CA 49.267 49.267 50.665 -1.398 RESID 65 (A): CB 21.555 21.555 20.396 1.159 RESID 65 (A): H 9.874 9.874 8.365 1.509 RESID 66 (S): N 115.950 115.950 119.527 -3.577 RESID 66 (S): HA 4.906 4.906 5.622 -0.716 RESID 66 (S): CA 56.645 56.645 56.645 -0.000 RESID 66 (S): CB 63.823 63.823 66.197 -2.374 RESID 66 (S): H 8.938 8.938 8.601 0.337 RESID 67 (T): N 113.595 113.595 118.070 -4.475 RESID 67 (T): HA 4.649 4.649 4.597 0.052 RESID 67 (T): CA 59.216 59.216 62.364 -3.148 RESID 67 (T): CB 69.006 69.006 70.700 -1.694 RESID 67 (T): H 8.257 8.257 8.257 -0.000 RESID 68 (L): N 124.152 124.152 129.116 -4.964 RESID 68 (L): HA 4.362 4.362 4.760 -0.398 RESID 68 (L): CA 55.112 55.112 53.765 1.347 RESID 68 (L): CB 42.915 42.915 42.864 0.051 RESID 68 (L): H 8.616 8.616 8.183 0.433 RESID 69 (N): N 115.820 115.820 119.356 -3.536 RESID 69 (N): HA 4.660 4.660 4.976 -0.316 RESID 69 (N): CA 51.456 51.456 51.895 -0.439 RESID 69 (N): CB 42.306 42.306 41.153 1.153 RESID 69 (N): H 7.965 7.965 7.670 0.295 RESID 70 (Q): N 114.562 114.562 119.428 -4.866 RESID 70 (Q): HA 3.926 3.926 4.514 -0.588 RESID 70 (Q): CA 55.237 55.237 55.638 -0.401 RESID 70 (Q): CB 29.006 29.006 28.716 0.290 RESID 70 (Q): H 8.287 8.287 8.610 -0.323 RESID 71 (G): N 108.005 108.005 110.844 -2.839 RESID 71 (G): CA 43.686 43.686 46.090 -2.404 RESID 71 (G): H 8.520 8.520 7.996 0.524 RESID 72 (N): N 117.787 117.787 119.978 -2.191 RESID 72 (N): HA 5.473 5.473 4.968 0.505 RESID 72 (N): CA 51.691 51.691 52.315 -0.624 RESID 72 (N): CB 39.896 39.896 41.712 -1.816 RESID 72 (N): H 8.420 8.420 8.296 0.124 RESID 73 (V): N 115.846 115.846 120.285 -4.439 RESID 73 (V): HA 4.527 4.527 4.359 0.168 RESID 73 (V): CA 58.975 58.975 61.358 -2.383 RESID 73 (V): CB 35.179 35.179 35.505 -0.327 RESID 73 (V): H 8.990 8.990 9.103 -0.113 RESID 74 (K): N 123.195 123.195 125.412 -2.217 RESID 74 (K): HA 5.154 5.154 4.759 0.395 RESID 74 (K): CA 53.881 53.881 54.903 -1.022 RESID 74 (K): CB 33.597 33.597 34.355 -0.757 RESID 74 (K): H 8.715 8.715 8.504 0.211 RESID 75 (V): N 129.521 129.521 126.779 2.742 RESID 75 (V): HA 4.543 4.543 4.667 -0.124 RESID 75 (V): CA 60.816 60.816 60.441 0.375 RESID 75 (V): CB 32.483 32.483 32.450 0.034 RESID 75 (V): H 8.975 8.975 8.594 0.381 RESID 76 (T): N 120.544 120.544 118.691 1.853 RESID 76 (T): HA 5.067 5.067 4.896 0.171 RESID 76 (T): CA 59.783 59.783 60.137 -0.354 RESID 76 (T): CB 70.733 70.733 70.440 0.293 RESID 76 (T): H 8.650 8.650 8.194 0.456 RESID 77 (A): N 126.453 126.453 127.779 -1.326 RESID 77 (A): HA 4.380 4.380 5.113 -0.733 RESID 77 (A): CA 48.430 48.430 50.827 -2.397 RESID 77 (A): CB 20.544 20.544 21.914 -1.370 RESID 77 (A): H 8.674 8.674 8.235 0.439 RESID 78 (S): N 113.566 113.566 117.434 -3.868 RESID 78 (S): HA 5.377 5.377 4.751 0.626 RESID 78 (S): CA 56.077 56.077 57.739 -1.663 RESID 78 (S): CB 65.730 65.730 66.008 -0.278 RESID 78 (S): H 8.116 8.116 8.338 -0.223 RESID 79 (I): N 121.070 121.070 125.471 -4.401 RESID 79 (I): HA 4.148 4.148 4.429 -0.281 RESID 79 (I): CA 61.124 61.124 59.920 1.204 RESID 79 (I): CB 38.809 38.809 40.201 -1.392 RESID 79 (I): H 8.446 8.446 8.521 -0.075 RESID 80 (G): N 117.155 117.155 116.562 0.593 RESID 80 (G): CA 46.006 46.006 46.675 -0.669 RESID 80 (G): H 8.899 8.899 8.908 -0.009 RESID 81 (G): N 110.715 110.715 110.944 -0.229 RESID 81 (G): CA 44.378 44.378 44.764 -0.386 RESID 81 (G): H 8.742 8.742 8.212 0.530 RESID 82 (I): N 124.113 124.113 121.110 3.003 RESID 82 (I): HA 4.202 4.202 4.285 -0.083 RESID 82 (I): CA 59.033 59.033 59.632 -0.599 RESID 82 (I): CB 36.777 36.777 38.718 -1.942 RESID 82 (I): H 8.188 8.188 7.713 0.475 RESID 83 (Q): N 122.453 122.453 121.565 0.888 RESID 83 (Q): HA 5.396 5.396 4.926 0.470 RESID 83 (Q): CA 53.020 53.020 53.998 -0.978 RESID 83 (Q): CB 32.515 32.515 33.079 -0.564 RESID 83 (Q): H 8.423 8.423 8.188 0.235 RESID 84 (G): N 111.436 111.436 107.804 3.632 RESID 84 (G): CA 43.698 43.698 44.838 -1.140 RESID 84 (G): H 8.931 8.931 8.672 0.259 RESID 85 (S): N 113.877 113.877 115.923 -2.046 RESID 85 (S): HA 5.843 5.843 4.852 0.991 RESID 85 (S): CA 56.264 56.264 57.580 -1.316 RESID 85 (S): CB 66.946 66.946 66.886 0.060 RESID 85 (S): H 8.710 8.710 8.339 0.371 RESID 86 (T): N 115.389 115.389 115.693 -0.304 RESID 86 (T): HA 4.772 4.772 4.756 0.016 RESID 86 (T): CA 60.313 60.313 60.022 0.291 RESID 86 (T): CB 69.852 69.852 70.711 -0.859 RESID 86 (T): H 8.854 8.854 8.486 0.368 RESID 87 (D): N 124.622 124.622 125.579 -0.957 RESID 87 (D): HA 5.438 5.438 4.938 0.500 RESID 87 (D): CA 53.796 53.796 53.593 0.203 RESID 87 (D): CB 42.010 42.010 41.925 0.085 RESID 87 (D): H 7.953 7.953 8.450 -0.497 RESID 88 (F): N 123.577 123.577 125.225 -1.648 RESID 88 (F): HA 4.933 4.933 5.113 -0.180 RESID 88 (F): CA 56.968 56.968 56.734 0.233 RESID 88 (F): CB 42.884 42.884 42.499 0.385 RESID 88 (F): H 9.094 9.094 8.815 0.279 RESID 89 (K): N 126.966 126.966 125.498 1.468 RESID 89 (K): HA 5.037 5.037 4.705 0.332 RESID 89 (K): CA 53.889 53.889 55.171 -1.282 RESID 89 (K): CB 34.669 34.669 34.383 0.286 RESID 89 (K): H 7.269 7.269 8.166 -0.897 RESID 90 (V): N 126.146 126.146 128.418 -2.272 RESID 90 (V): HA 5.008 5.008 5.081 -0.073 RESID 90 (V): CA 59.547 59.547 61.076 -1.529 RESID 90 (V): CB 30.948 30.948 31.935 -0.987 RESID 90 (V): H 9.086 9.086 8.867 0.219 RESID 91 (T): N 120.506 120.506 119.640 0.866 RESID 91 (T): HA 4.568 4.568 4.775 -0.207 RESID 91 (T): CA 59.348 59.348 59.399 -0.051 RESID 91 (T): CB 68.970 68.970 70.912 -1.942 RESID 91 (T): H 8.757 8.757 7.792 0.965 N HA C CA CB H RESID 3 (A): 2.149 0.483 ----- -0.712 0.314 0.626 RESID 4 (A): -2.220 0.198 ----- -1.077 0.091 -0.333 RESID 5 (L): 1.396 -0.652 ----- 0.015 -0.559 -0.363 RESID 6 (V): 4.046 0.072 ----- -1.417 0.612 1.322 RESID 7 (S): -13.191 -0.276 ----- -0.630 0.114 -0.804 RESID 8 (I): -4.991 -0.556 ----- -0.193 0.319 -0.017 RESID 9 (S): -0.659 0.086 ----- -2.085 -0.160 0.849 RESID 10 (V): 1.429 0.318 ----- 0.491 0.112 0.219 RESID 11 (S): -2.055 ----- ----- ----- 1.008 0.505 RESID 12 (P): ----- 0.163 ----- -1.543 1.509 ----- RESID 13 (T): -0.253 0.225 ----- -0.756 -1.095 0.388 RESID 14 (N): -2.480 -0.266 ----- -0.719 -2.242 -0.210 RESID 15 (S): -3.985 -0.018 ----- -0.972 -0.435 0.842 RESID 16 (T): 0.754 0.323 ----- -2.422 -0.010 -0.197 RESID 17 (V): 5.482 -0.292 ----- 0.247 -0.255 -0.793 RESID 18 (A): 1.102 -0.157 ----- -0.524 -0.696 -0.558 RESID 19 (K): -1.817 -0.546 ----- 0.697 -1.197 -0.552 RESID 20 (G): 2.645 ----- ----- -1.483 ----- -0.075 RESID 21 (L): 0.021 0.053 ----- -0.851 -4.916 0.100 RESID 22 (Q): -0.503 0.141 ----- -0.287 -0.626 -0.067 RESID 23 (E): -3.811 0.062 ----- -2.209 -0.056 -0.099 RESID 24 (N): 3.802 0.233 ----- 0.032 0.871 0.961 RESID 25 (F): 2.246 -0.037 ----- 0.999 -2.301 0.207 RESID 26 (K): -0.697 0.441 ----- -3.486 -0.790 0.563 RESID 27 (A): -2.557 -0.189 ----- -2.352 -0.988 0.173 RESID 28 (T): 4.298 0.223 ----- -0.144 -0.212 0.997 RESID 29 (G): 2.424 ----- ----- 0.171 ----- 0.996 RESID 30 (I): 1.805 -0.015 ----- 0.497 -4.250 -0.159 RESID 31 (F): 5.073 0.188 ----- 1.215 0.249 1.232 RESID 32 (T): 0.283 0.337 ----- -0.845 -0.219 0.332 RESID 33 (D): -1.868 -0.016 ----- -2.858 -2.680 -0.893 RESID 34 (N): -4.321 -0.480 ----- 0.786 -4.506 0.498 RESID 35 (S): -1.900 0.269 ----- -1.234 0.843 -0.498 RESID 36 (N): -6.199 ----- ----- -1.236 -0.586 1.137 RESID 37 (S): -2.123 0.303 ----- -1.689 0.356 0.243 RESID 38 (D): 1.170 0.429 ----- -2.072 -0.654 0.115 RESID 39 (I): -1.315 0.627 ----- -2.281 -1.514 0.530 RESID 40 (T): 5.950 0.101 ----- ----- -0.879 0.558 RESID 41 (D): -4.340 -0.987 ----- -0.648 -2.447 0.218 RESID 42 (Q): -1.464 0.203 ----- -0.989 2.486 -0.249 RESID 43 (V): -15.287 0.141 ----- -3.945 -1.736 -1.596 RESID 44 (T): -8.140 -0.217 ----- -0.717 0.084 0.618 RESID 45 (W): 4.559 0.350 ----- -0.527 -2.161 1.702 RESID 46 (D): -2.676 -0.144 ----- -0.589 0.359 1.202 RESID 47 (S): -5.201 0.392 ----- -3.800 0.651 0.062 RESID 48 (S): -1.769 0.059 ----- -0.337 -1.311 -0.009 RESID 49 (N): 0.900 0.027 ----- -1.157 -0.654 -0.885 RESID 50 (T): 8.086 0.135 ----- -0.728 -2.598 0.895 RESID 51 (D): -2.239 -0.189 ----- 0.505 -2.997 -0.149 RESID 52 (I): -3.657 -0.363 ----- 0.245 0.578 -1.083 RESID 53 (L): -4.186 -0.062 ----- -1.357 1.414 -0.411 RESID 54 (S): 4.089 0.075 ----- -2.473 -1.315 -0.064 RESID 55 (I): 2.644 0.246 ----- -0.682 0.219 0.705 RESID 56 (S): -2.081 -0.389 ----- -1.496 -1.463 -0.545 RESID 57 (N): 1.171 0.082 ----- -1.090 0.481 0.156 RESID 58 (A): 0.648 -0.284 ----- -0.837 -1.469 -0.165 RESID 59 (S): -1.856 0.575 ----- -0.487 -0.743 -0.320 RESID 60 (D): 2.012 0.045 ----- -1.581 -1.174 0.406 RESID 61 (S): -0.960 -0.051 ----- -2.266 -3.170 -0.197 RESID 62 (H): -0.851 -0.540 ----- 0.401 -1.939 -0.168 RESID 63 (G): 2.665 ----- ----- -1.131 ----- 0.344 RESID 64 (L): 5.194 -0.073 ----- -0.173 -2.236 0.035 RESID 65 (A): -17.107 0.553 ----- -1.398 1.159 1.509 RESID 66 (S): -3.577 -0.716 ----- -0.000 -2.374 0.337 RESID 67 (T): -4.475 0.052 ----- -3.148 -1.694 -0.000 RESID 68 (L): -4.964 -0.398 ----- 1.347 0.051 0.433 RESID 69 (N): -3.536 -0.316 ----- -0.439 1.153 0.295 RESID 70 (Q): -4.866 -0.588 ----- -0.401 0.290 -0.323 RESID 71 (G): -2.839 ----- ----- -2.404 ----- 0.524 RESID 72 (N): -2.191 0.505 ----- -0.624 -1.816 0.124 RESID 73 (V): -4.439 0.168 ----- -2.383 -0.327 -0.113 RESID 74 (K): -2.217 0.395 ----- -1.022 -0.757 0.211 RESID 75 (V): 2.742 -0.124 ----- 0.375 0.034 0.381 RESID 76 (T): 1.853 0.171 ----- -0.354 0.293 0.456 RESID 77 (A): -1.326 -0.733 ----- -2.397 -1.370 0.439 RESID 78 (S): -3.868 0.626 ----- -1.663 -0.278 -0.223 RESID 79 (I): -4.401 -0.281 ----- 1.204 -1.392 -0.075 RESID 80 (G): 0.593 ----- ----- -0.669 ----- -0.009 RESID 81 (G): -0.229 ----- ----- -0.386 ----- 0.530 RESID 82 (I): 3.003 -0.083 ----- -0.599 -1.942 0.475 RESID 83 (Q): 0.888 0.470 ----- -0.978 -0.564 0.235 RESID 84 (G): 3.632 ----- ----- -1.140 ----- 0.259 RESID 85 (S): -2.046 0.991 ----- -1.316 0.060 0.371 RESID 86 (T): -0.304 0.016 ----- 0.291 -0.859 0.368 RESID 87 (D): -0.957 0.500 ----- 0.203 0.085 -0.497 RESID 88 (F): -1.648 -0.180 ----- 0.233 0.385 0.279 RESID 89 (K): 1.468 0.332 ----- -1.282 0.286 -0.897 RESID 90 (V): -2.272 -0.073 ----- -1.529 -0.987 0.219 RESID 91 (T): 0.866 -0.207 ----- -0.051 -1.942 0.965 DATA CS_STAT_INFO N RMS: 4.216 ppm Count: 88 Average Difference: 0.975 +/- 4.125 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 94 Average Difference: 0.008 +/- 0.417 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: 1.426 ppm Count: 88 Average Difference: 0.898 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 83 Average Difference: 0.721 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 88 Average Difference: -0.165 +/- 0.591 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.758 -0.487 RESID 2 (P): CA 61.221 61.221 62.898 -1.677 RESID 2 (P): CB 31.416 31.416 32.888 -1.472 RESID 3 (A): N 123.801 123.801 122.212 1.589 RESID 3 (A): HA 4.206 4.206 4.467 -0.261 RESID 3 (A): CA 51.395 51.395 51.574 -0.179 RESID 3 (A): CB 18.840 18.840 20.758 -1.918 RESID 3 (A): H 8.647 8.647 8.112 0.535 RESID 4 (A): N 124.058 124.058 120.823 3.235 RESID 4 (A): HA 4.679 4.679 4.683 -0.004 RESID 4 (A): CA 50.022 50.022 50.797 -0.775 RESID 4 (A): CB 19.897 19.897 20.802 -0.905 RESID 4 (A): H 8.239 8.239 8.226 0.013 RESID 5 (L): N 124.019 124.019 121.701 2.318 RESID 5 (L): HA 3.372 3.372 3.538 -0.166 RESID 5 (L): CA 55.008 55.008 55.037 -0.029 RESID 5 (L): CB 41.242 41.242 41.290 -0.048 RESID 5 (L): H 8.560 8.560 7.465 1.095 RESID 6 (V): N 123.358 123.358 124.156 -0.798 RESID 6 (V): HA 4.101 4.101 4.113 -0.012 RESID 6 (V): CA 62.340 62.340 62.669 -0.329 RESID 6 (V): CB 32.948 32.948 33.559 -0.611 RESID 6 (V): H 9.119 9.119 8.243 0.876 RESID 7 (S): N 112.139 112.139 112.286 -0.147 RESID 7 (S): HA 4.445 4.445 4.827 -0.382 RESID 7 (S): CA 56.349 56.349 57.454 -1.105 RESID 7 (S): CB 64.361 64.361 65.815 -1.454 RESID 7 (S): H 7.680 7.680 8.086 -0.406 RESID 8 (I): N 118.677 118.677 116.594 2.083 RESID 8 (I): HA 4.681 4.681 4.674 0.007 RESID 8 (I): CA 59.146 59.146 60.239 -1.093 RESID 8 (I): CB 41.674 41.674 42.493 -0.819 RESID 8 (I): H 8.354 8.354 8.252 0.102 RESID 9 (S): N 121.319 121.319 118.237 3.082 RESID 9 (S): HA 4.859 4.859 4.849 0.010 RESID 9 (S): CA 55.381 55.381 56.886 -1.505 RESID 9 (S): CB 64.243 64.243 65.052 -0.809 RESID 9 (S): H 9.028 9.028 8.509 0.519 RESID 10 (V): N 127.508 127.508 125.672 1.836 RESID 10 (V): HA 5.051 5.051 4.366 0.685 RESID 10 (V): CA 60.912 60.912 60.057 0.855 RESID 10 (V): CB 33.387 33.387 34.638 -1.251 RESID 10 (V): H 8.911 8.911 8.502 0.409 RESID 11 (S): N 121.861 121.861 124.972 -3.111 RESID 11 (S): CB 64.373 64.373 62.615 1.758 RESID 11 (S): H 9.205 9.205 8.449 0.756 RESID 12 (P): HA 4.710 4.710 4.071 0.639 RESID 12 (P): CA 60.899 60.899 62.350 -1.451 RESID 12 (P): CB 34.089 34.089 32.099 1.990 RESID 13 (T): N 116.138 116.138 117.927 -1.789 RESID 13 (T): HA 4.766 4.766 4.395 0.371 RESID 13 (T): CA 60.153 60.153 61.270 -1.117 RESID 13 (T): CB 69.426 69.426 70.681 -1.255 RESID 13 (T): H 8.679 8.679 7.703 0.976 RESID 14 (N): N 124.457 124.457 127.400 -2.943 RESID 14 (N): HA 4.697 4.697 5.134 -0.437 RESID 14 (N): CA 53.128 53.128 53.706 -0.578 RESID 14 (N): CB 36.593 36.593 38.993 -2.400 RESID 14 (N): H 8.710 8.710 8.916 -0.206 RESID 15 (S): N 113.672 113.672 118.088 -4.416 RESID 15 (S): HA 4.651 4.651 4.644 0.007 RESID 15 (S): CA 55.644 55.644 57.510 -1.866 RESID 15 (S): CB 63.953 63.953 65.153 -1.200 RESID 15 (S): H 9.127 9.127 8.684 0.443 RESID 16 (T): N 113.578 113.578 115.440 -1.862 RESID 16 (T): HA 4.975 4.975 4.413 0.562 RESID 16 (T): CA 58.445 58.445 60.625 -2.180 RESID 16 (T): CB 70.534 70.534 69.802 0.732 RESID 16 (T): H 7.962 7.962 8.185 -0.223 RESID 17 (V): N 121.480 121.480 120.778 0.702 RESID 17 (V): HA 4.322 4.322 4.411 -0.089 RESID 17 (V): CA 59.937 59.937 58.575 1.362 RESID 17 (V): CB 35.404 35.404 34.841 0.563 RESID 17 (V): H 7.969 7.969 8.639 -0.670 RESID 18 (A): N 126.013 126.013 124.648 1.365 RESID 18 (A): HA 4.175 4.175 4.252 -0.077 RESID 18 (A): CA 50.963 50.963 51.360 -0.397 RESID 18 (A): CB 18.922 18.922 19.512 -0.590 RESID 18 (A): H 7.756 7.756 8.174 -0.418 RESID 19 (K): N 119.740 119.740 122.767 -3.027 RESID 19 (K): HA 3.489 3.489 4.053 -0.564 RESID 19 (K): CA 57.772 57.772 57.002 0.770 RESID 19 (K): CB 31.602 31.602 32.842 -1.240 RESID 19 (K): H 7.892 7.892 8.511 -0.619 RESID 20 (G): N 116.706 116.706 113.839 2.867 RESID 20 (G): CA 43.763 43.763 45.425 -1.662 RESID 20 (G): H 8.615 8.615 8.730 -0.115 RESID 21 (L): N 123.004 123.004 123.489 -0.485 RESID 21 (L): HA 4.590 4.590 4.554 0.036 RESID 21 (L): CA 53.365 53.365 54.854 -1.489 RESID 21 (L): CB 40.962 40.962 45.654 -4.692 RESID 21 (L): H 8.013 8.013 7.960 0.053 RESID 22 (Q): N 117.502 117.502 119.096 -1.594 RESID 22 (Q): HA 5.126 5.126 5.316 -0.190 RESID 22 (Q): CA 53.669 53.669 54.327 -0.658 RESID 22 (Q): CB 30.914 30.914 31.377 -0.463 RESID 22 (Q): H 8.223 8.223 8.289 -0.066 RESID 23 (E): N 118.123 118.123 122.991 -4.868 RESID 23 (E): HA 4.562 4.562 4.643 -0.081 RESID 23 (E): CA 52.867 52.867 54.492 -1.625 RESID 23 (E): CB 32.874 32.874 33.519 -0.645 RESID 23 (E): H 8.188 8.188 8.739 -0.551 RESID 24 (N): N 125.843 125.843 119.428 6.415 RESID 24 (N): HA 4.777 4.777 4.472 0.305 RESID 24 (N): CA 52.511 52.511 52.008 0.503 RESID 24 (N): CB 39.746 39.746 40.385 -0.639 RESID 24 (N): H 9.391 9.391 8.393 0.998 RESID 25 (F): N 122.822 122.822 119.252 3.570 RESID 25 (F): HA 4.650 4.650 4.787 -0.137 RESID 25 (F): CA 57.123 57.123 56.368 0.755 RESID 25 (F): CB 39.059 39.059 41.452 -2.393 RESID 25 (F): H 8.059 8.059 7.528 0.531 RESID 26 (K): N 119.114 119.114 119.927 -0.813 RESID 26 (K): HA 5.244 5.244 4.717 0.527 RESID 26 (K): CA 52.976 52.976 55.470 -2.494 RESID 26 (K): CB 34.661 34.661 34.593 0.068 RESID 26 (K): H 9.255 9.255 8.812 0.443 RESID 27 (A): N 125.586 125.586 127.461 -1.875 RESID 27 (A): HA 5.263 5.263 5.231 0.032 RESID 27 (A): CA 48.817 48.817 51.192 -2.375 RESID 27 (A): CB 21.160 21.160 21.907 -0.747 RESID 27 (A): H 9.119 9.119 8.552 0.567 RESID 28 (T): N 120.628 120.628 120.853 -0.225 RESID 28 (T): HA 4.843 4.843 4.560 0.283 RESID 28 (T): CA 60.566 60.566 61.536 -0.970 RESID 28 (T): CB 69.478 69.478 69.793 -0.316 RESID 28 (T): H 9.061 9.061 8.302 0.759 RESID 29 (G): N 115.787 115.787 114.344 1.443 RESID 29 (G): CA 44.316 44.316 44.300 0.016 RESID 29 (G): H 9.663 9.663 8.706 0.957 RESID 30 (I): N 123.084 123.084 125.742 -2.658 RESID 30 (I): HA 4.781 4.781 4.450 0.331 RESID 30 (I): CA 59.388 59.388 60.828 -1.440 RESID 30 (I): CB 36.883 36.883 39.543 -2.660 RESID 30 (I): H 7.914 7.914 8.682 -0.768 RESID 31 (F): N 125.209 125.209 125.737 -0.528 RESID 31 (F): HA 5.370 5.370 4.819 0.551 RESID 31 (F): CA 56.487 56.487 56.313 0.174 RESID 31 (F): CB 41.153 41.153 41.221 -0.068 RESID 31 (F): H 8.316 8.316 8.840 -0.524 RESID 32 (T): N 113.843 113.843 115.473 -1.630 RESID 32 (T): HA 4.409 4.409 4.131 0.278 RESID 32 (T): CA 64.157 64.157 65.384 -1.227 RESID 32 (T): CB 68.540 68.540 68.575 -0.035 RESID 32 (T): H 9.335 9.335 8.792 0.543 RESID 33 (D): N 118.799 118.799 121.232 -2.433 RESID 33 (D): HA 4.622 4.622 4.584 0.038 RESID 33 (D): CA 51.963 51.963 53.259 -1.296 RESID 33 (D): CB 38.494 38.494 40.348 -1.854 RESID 33 (D): H 7.689 7.689 8.399 -0.710 RESID 34 (N): N 112.999 112.999 116.908 -3.909 RESID 34 (N): HA 4.350 4.350 4.294 0.056 RESID 34 (N): CA 54.346 54.346 54.600 -0.254 RESID 34 (N): CB 36.490 36.490 36.455 0.035 RESID 34 (N): H 8.370 8.370 8.110 0.260 RESID 35 (S): N 115.544 115.544 113.807 1.737 RESID 35 (S): HA 4.410 4.410 4.447 -0.037 RESID 35 (S): CA 57.882 57.882 58.249 -0.367 RESID 35 (S): CB 63.770 63.770 64.278 -0.508 RESID 35 (S): H 7.990 7.990 8.456 -0.466 RESID 36 (N): N 116.055 116.055 117.888 -1.833 RESID 36 (N): CA 50.674 50.674 52.377 -1.703 RESID 36 (N): CB 41.799 41.799 40.868 0.931 RESID 36 (N): H 8.518 8.518 7.754 0.764 RESID 37 (S): N 113.193 113.193 116.081 -2.888 RESID 37 (S): HA 4.719 4.719 4.451 0.268 RESID 37 (S): CA 56.801 56.801 56.953 -0.152 RESID 37 (S): CB 64.872 64.872 65.265 -0.393 RESID 37 (S): H 8.667 8.667 8.221 0.446 RESID 38 (D): N 123.964 123.964 120.761 3.203 RESID 38 (D): HA 4.982 4.982 4.697 0.285 RESID 38 (D): CA 54.201 54.201 54.674 -0.473 RESID 38 (D): CB 39.929 39.929 41.087 -1.159 RESID 38 (D): H 8.849 8.849 8.210 0.639 RESID 39 (I): N 121.214 121.214 125.446 -4.232 RESID 39 (I): HA 4.876 4.876 4.259 0.617 RESID 39 (I): CA 59.707 59.707 63.022 -3.315 RESID 39 (I): CB 37.086 37.086 38.091 -1.005 RESID 39 (I): H 8.816 8.816 7.901 0.915 RESID 40 (T): N 122.861 122.861 119.199 3.662 RESID 40 (T): HA 4.289 4.289 4.099 0.190 RESID 40 (T): CB 68.527 68.527 68.821 -0.294 RESID 40 (T): H 8.679 8.679 8.123 0.556 RESID 41 (D): N 114.076 114.076 119.524 -5.448 RESID 41 (D): HA 3.697 3.697 4.694 -0.997 RESID 41 (D): CA 53.478 53.478 54.982 -1.504 RESID 41 (D): CB 38.718 38.718 41.116 -2.398 RESID 41 (D): H 8.539 8.539 8.488 0.051 RESID 42 (Q): N 117.086 117.086 115.831 1.255 RESID 42 (Q): HA 4.146 4.146 3.920 0.226 RESID 42 (Q): CA 55.536 55.536 55.907 -0.371 RESID 42 (Q): CB 30.216 30.216 26.166 4.050 RESID 42 (Q): H 7.718 7.718 7.655 0.063 RESID 43 (V): N 109.916 109.916 113.999 -4.083 RESID 43 (V): HA 4.091 4.091 3.877 0.214 RESID 43 (V): CA 58.840 58.840 62.738 -3.898 RESID 43 (V): CB 31.273 31.273 32.429 -1.156 RESID 43 (V): H 6.902 6.902 7.706 -0.804 RESID 44 (T): N 116.270 116.270 119.353 -3.083 RESID 44 (T): HA 4.311 4.311 4.211 0.100 RESID 44 (T): CA 61.651 61.651 60.835 0.816 RESID 44 (T): CB 68.890 68.890 68.992 -0.102 RESID 44 (T): H 8.787 8.787 7.891 0.896 RESID 45 (W): N 132.099 132.099 124.724 7.375 RESID 45 (W): HA 5.246 5.246 5.639 -0.393 RESID 45 (W): CA 55.387 55.387 54.735 0.652 RESID 45 (W): CB 30.077 30.077 31.578 -1.501 RESID 45 (W): H 10.351 10.351 7.532 2.819 RESID 46 (D): N 121.897 121.897 121.622 0.275 RESID 46 (D): HA 4.859 4.859 5.148 -0.289 RESID 46 (D): CA 52.797 52.797 53.773 -0.976 RESID 46 (D): CB 45.075 45.075 45.587 -0.512 RESID 46 (D): H 9.471 9.471 8.966 0.505 RESID 47 (S): N 113.805 113.805 116.967 -3.162 RESID 47 (S): HA 5.044 5.044 5.063 -0.019 RESID 47 (S): CA 53.059 53.059 56.788 -3.729 RESID 47 (S): CB 64.880 64.880 65.279 -0.400 RESID 47 (S): H 8.502 8.502 8.445 0.057 RESID 48 (S): N 119.614 119.614 117.896 1.718 RESID 48 (S): HA 4.281 4.281 4.649 -0.368 RESID 48 (S): CA 59.404 59.404 57.988 1.416 RESID 48 (S): CB 62.026 62.026 63.904 -1.878 RESID 48 (S): H 8.518 8.518 8.361 0.157 RESID 49 (N): N 118.260 118.260 116.548 1.712 RESID 49 (N): HA 4.895 4.895 4.537 0.358 RESID 49 (N): CA 52.841 52.841 54.751 -1.909 RESID 49 (N): CB 37.720 37.720 38.454 -0.734 RESID 49 (N): H 7.816 7.816 8.649 -0.833 RESID 50 (T): N 119.289 119.289 113.135 6.154 RESID 50 (T): HA 4.567 4.567 4.603 -0.036 RESID 50 (T): CA 62.137 62.137 62.842 -0.705 RESID 50 (T): CB 67.100 67.100 69.115 -2.015 RESID 50 (T): H 9.048 9.048 8.414 0.634 RESID 51 (D): N 118.825 118.825 122.641 -3.816 RESID 51 (D): HA 4.577 4.577 4.752 -0.175 RESID 51 (D): CA 54.690 54.690 55.066 -0.376 RESID 51 (D): CB 39.658 39.658 42.063 -2.405 RESID 51 (D): H 8.251 8.251 8.822 -0.571 RESID 52 (I): N 118.410 118.410 117.168 1.242 RESID 52 (I): HA 3.926 3.926 4.417 -0.491 RESID 52 (I): CA 61.681 61.681 60.772 0.909 RESID 52 (I): CB 38.896 38.896 37.935 0.961 RESID 52 (I): H 7.169 7.169 7.953 -0.784 RESID 53 (L): N 120.129 120.129 124.675 -4.546 RESID 53 (L): HA 5.022 5.022 5.216 -0.194 RESID 53 (L): CA 53.281 53.281 53.449 -0.168 RESID 53 (L): CB 46.405 46.405 42.732 3.673 RESID 53 (L): H 7.876 7.876 7.952 -0.076 RESID 54 (S): N 122.249 122.249 119.457 2.792 RESID 54 (S): HA 4.954 4.954 4.829 0.125 RESID 54 (S): CA 54.724 54.724 57.167 -2.443 RESID 54 (S): CB 64.417 64.417 65.874 -1.458 RESID 54 (S): H 8.650 8.650 9.029 -0.379 RESID 55 (I): N 123.973 123.973 125.623 -1.650 RESID 55 (I): HA 4.902 4.902 4.466 0.436 RESID 55 (I): CA 58.868 58.868 60.370 -1.502 RESID 55 (I): CB 41.418 41.418 41.442 -0.024 RESID 55 (I): H 9.081 9.081 8.471 0.610 RESID 56 (S): N 119.541 119.541 120.921 -1.380 RESID 56 (S): HA 4.384 4.384 3.644 0.740 RESID 56 (S): CA 56.626 56.626 56.395 0.231 RESID 56 (S): CB 63.106 63.106 65.266 -2.160 RESID 56 (S): H 7.905 7.905 8.508 -0.602 RESID 57 (N): N 124.208 124.208 122.002 2.206 RESID 57 (N): HA 5.016 5.016 4.810 0.206 RESID 57 (N): CA 52.469 52.469 53.013 -0.544 RESID 57 (N): CB 40.090 40.090 40.163 -0.072 RESID 57 (N): H 8.945 8.945 7.735 1.210 RESID 58 (A): N 124.301 124.301 120.967 3.334 RESID 58 (A): HA 4.134 4.134 4.788 -0.654 RESID 58 (A): CA 51.287 51.287 51.657 -0.370 RESID 58 (A): CB 18.354 18.354 19.171 -0.817 RESID 58 (A): H 8.150 8.150 7.471 0.679 RESID 59 (S): N 113.293 113.293 115.120 -1.827 RESID 59 (S): HA 4.706 4.706 4.234 0.472 RESID 59 (S): CA 60.003 60.003 60.496 -0.493 RESID 59 (S): CB 62.574 62.574 63.629 -1.055 RESID 59 (S): H 8.377 8.377 8.077 0.300 RESID 60 (D): N 116.272 116.272 114.979 1.293 RESID 60 (D): HA 4.671 4.671 4.562 0.109 RESID 60 (D): CA 52.759 52.759 54.937 -2.178 RESID 60 (D): CB 39.712 39.712 40.803 -1.091 RESID 60 (D): H 8.310 8.310 8.099 0.211 RESID 61 (S): N 112.651 112.651 110.761 1.890 RESID 61 (S): HA 4.630 4.630 4.576 0.054 RESID 61 (S): CA 56.180 56.180 58.406 -2.226 RESID 61 (S): CB 61.843 61.843 64.196 -2.353 RESID 61 (S): H 7.588 7.588 7.426 0.162 RESID 62 (H): N 119.790 119.790 120.361 -0.571 RESID 62 (H): HA 4.046 4.046 4.616 -0.570 RESID 62 (H): CA 56.919 56.919 55.741 1.178 RESID 62 (H): CB 27.524 27.524 29.898 -2.373 RESID 62 (H): H 8.030 8.030 7.820 0.210 RESID 63 (G): N 113.297 113.297 109.618 3.679 RESID 63 (G): CA 43.653 43.653 44.396 -0.743 RESID 63 (G): H 8.733 8.733 8.618 0.115 RESID 64 (L): N 120.663 120.663 122.830 -2.167 RESID 64 (L): HA 4.386 4.386 4.908 -0.522 RESID 64 (L): CA 54.893 54.893 53.861 1.032 RESID 64 (L): CB 41.463 41.463 41.833 -0.370 RESID 64 (L): H 7.680 7.680 7.995 -0.315 RESID 65 (A): N 108.347 108.347 126.663 -18.316 RESID 65 (A): HA 5.402 5.402 4.734 0.668 RESID 65 (A): CA 49.267 49.267 50.200 -0.933 RESID 65 (A): CB 21.555 21.555 21.286 0.269 RESID 65 (A): H 9.874 9.874 8.581 1.293 RESID 66 (S): N 115.950 115.950 120.275 -4.325 RESID 66 (S): HA 4.906 4.906 5.409 -0.503 RESID 66 (S): CA 56.645 56.645 56.734 -0.089 RESID 66 (S): CB 63.823 63.823 65.286 -1.463 RESID 66 (S): H 8.938 8.938 8.928 0.010 RESID 67 (T): N 113.595 113.595 117.583 -3.988 RESID 67 (T): HA 4.649 4.649 5.071 -0.422 RESID 67 (T): CA 59.216 59.216 61.253 -2.037 RESID 67 (T): CB 69.006 69.006 72.131 -3.125 RESID 67 (T): H 8.257 8.257 8.331 -0.074 RESID 68 (L): N 124.152 124.152 123.265 0.887 RESID 68 (L): HA 4.362 4.362 4.668 -0.306 RESID 68 (L): CA 55.112 55.112 55.001 0.112 RESID 68 (L): CB 42.915 42.915 43.291 -0.376 RESID 68 (L): H 8.616 8.616 8.301 0.315 RESID 69 (N): N 115.820 115.820 117.561 -1.741 RESID 69 (N): HA 4.660 4.660 4.791 -0.131 RESID 69 (N): CA 51.456 51.456 51.258 0.198 RESID 69 (N): CB 42.306 42.306 40.233 2.073 RESID 69 (N): H 7.965 7.965 7.812 0.153 RESID 70 (Q): N 114.562 114.562 119.267 -4.705 RESID 70 (Q): HA 3.926 3.926 4.402 -0.476 RESID 70 (Q): CA 55.237 55.237 56.000 -0.763 RESID 70 (Q): CB 29.006 29.006 29.253 -0.247 RESID 70 (Q): H 8.287 8.287 8.546 -0.259 RESID 71 (G): N 108.005 108.005 112.570 -4.565 RESID 71 (G): CA 43.686 43.686 45.781 -2.095 RESID 71 (G): H 8.520 8.520 8.175 0.345 RESID 72 (N): N 117.787 117.787 119.301 -1.514 RESID 72 (N): HA 5.473 5.473 4.926 0.547 RESID 72 (N): CA 51.691 51.691 52.348 -0.657 RESID 72 (N): CB 39.896 39.896 41.533 -1.637 RESID 72 (N): H 8.420 8.420 8.295 0.125 RESID 73 (V): N 115.846 115.846 119.044 -3.198 RESID 73 (V): HA 4.527 4.527 4.393 0.134 RESID 73 (V): CA 58.975 58.975 61.474 -2.498 RESID 73 (V): CB 35.179 35.179 36.390 -1.211 RESID 73 (V): H 8.990 8.990 9.185 -0.195 RESID 74 (K): N 123.195 123.195 125.935 -2.740 RESID 74 (K): HA 5.154 5.154 4.662 0.492 RESID 74 (K): CA 53.881 53.881 55.655 -1.774 RESID 74 (K): CB 33.597 33.597 34.392 -0.795 RESID 74 (K): H 8.715 8.715 8.592 0.123 RESID 75 (V): N 129.521 129.521 128.663 0.858 RESID 75 (V): HA 4.543 4.543 4.826 -0.283 RESID 75 (V): CA 60.816 60.816 61.754 -0.938 RESID 75 (V): CB 32.483 32.483 32.832 -0.349 RESID 75 (V): H 8.975 8.975 8.075 0.900 RESID 76 (T): N 120.544 120.544 123.505 -2.961 RESID 76 (T): HA 5.067 5.067 4.840 0.227 RESID 76 (T): CA 59.783 59.783 60.264 -0.480 RESID 76 (T): CB 70.733 70.733 71.478 -0.745 RESID 76 (T): H 8.650 8.650 8.747 -0.097 RESID 77 (A): N 126.453 126.453 130.030 -3.577 RESID 77 (A): HA 4.380 4.380 5.675 -1.295 RESID 77 (A): CA 48.430 48.430 50.710 -2.280 RESID 77 (A): CB 20.544 20.544 22.467 -1.923 RESID 77 (A): H 8.674 8.674 8.747 -0.073 RESID 78 (S): N 113.566 113.566 117.110 -3.544 RESID 78 (S): HA 5.377 5.377 4.870 0.507 RESID 78 (S): CA 56.077 56.077 57.099 -1.022 RESID 78 (S): CB 65.730 65.730 66.308 -0.578 RESID 78 (S): H 8.116 8.116 8.650 -0.534 RESID 79 (I): N 121.070 121.070 124.353 -3.283 RESID 79 (I): HA 4.148 4.148 4.524 -0.376 RESID 79 (I): CA 61.124 61.124 59.887 1.237 RESID 79 (I): CB 38.809 38.809 40.921 -2.112 RESID 79 (I): H 8.446 8.446 7.846 0.600 RESID 80 (G): N 117.155 117.155 116.828 0.327 RESID 80 (G): CA 46.006 46.006 46.672 -0.666 RESID 80 (G): H 8.899 8.899 8.794 0.105 RESID 81 (G): N 110.715 110.715 110.279 0.436 RESID 81 (G): CA 44.378 44.378 44.931 -0.553 RESID 81 (G): H 8.742 8.742 8.137 0.605 RESID 82 (I): N 124.113 124.113 122.647 1.466 RESID 82 (I): HA 4.202 4.202 4.106 0.096 RESID 82 (I): CA 59.033 59.033 61.100 -2.067 RESID 82 (I): CB 36.777 36.777 37.781 -1.004 RESID 82 (I): H 8.188 8.188 7.794 0.394 RESID 83 (Q): N 122.453 122.453 121.917 0.536 RESID 83 (Q): HA 5.396 5.396 4.491 0.905 RESID 83 (Q): CA 53.020 53.020 54.303 -1.283 RESID 83 (Q): CB 32.515 32.515 32.830 -0.315 RESID 83 (Q): H 8.423 8.423 8.274 0.149 RESID 84 (G): N 111.436 111.436 107.362 4.074 RESID 84 (G): CA 43.698 43.698 44.201 -0.503 RESID 84 (G): H 8.931 8.931 9.107 -0.176 RESID 85 (S): N 113.877 113.877 116.166 -2.289 RESID 85 (S): HA 5.843 5.843 4.920 0.923 RESID 85 (S): CA 56.264 56.264 57.687 -1.423 RESID 85 (S): CB 66.946 66.946 66.427 0.519 RESID 85 (S): H 8.710 8.710 8.397 0.313 RESID 86 (T): N 115.389 115.389 117.275 -1.886 RESID 86 (T): HA 4.772 4.772 4.709 0.063 RESID 86 (T): CA 60.313 60.313 60.533 -0.220 RESID 86 (T): CB 69.852 69.852 70.737 -0.885 RESID 86 (T): H 8.854 8.854 8.827 0.027 RESID 87 (D): N 124.622 124.622 123.775 0.847 RESID 87 (D): HA 5.438 5.438 4.902 0.536 RESID 87 (D): CA 53.796 53.796 53.406 0.390 RESID 87 (D): CB 42.010 42.010 43.107 -1.097 RESID 87 (D): H 7.953 7.953 8.508 -0.555 RESID 88 (F): N 123.577 123.577 123.894 -0.317 RESID 88 (F): HA 4.933 4.933 5.471 -0.538 RESID 88 (F): CA 56.968 56.968 55.969 0.999 RESID 88 (F): CB 42.884 42.884 43.623 -0.739 RESID 88 (F): H 9.094 9.094 8.972 0.122 RESID 89 (K): N 126.966 126.966 124.110 2.856 RESID 89 (K): HA 5.037 5.037 4.720 0.317 RESID 89 (K): CA 53.889 53.889 55.468 -1.579 RESID 89 (K): CB 34.669 34.669 35.343 -0.674 RESID 89 (K): H 7.269 7.269 8.310 -1.041 RESID 90 (V): N 126.146 126.146 128.211 -2.065 RESID 90 (V): HA 5.008 5.008 4.905 0.103 RESID 90 (V): CA 59.547 59.547 61.616 -2.069 RESID 90 (V): CB 30.948 30.948 32.396 -1.448 RESID 90 (V): H 9.086 9.086 8.339 0.747 RESID 91 (T): N 120.506 120.506 118.368 2.138 RESID 91 (T): HA 4.568 4.568 4.796 -0.228 RESID 91 (T): CA 59.348 59.348 59.884 -0.536 RESID 91 (T): CB 68.970 68.970 71.436 -2.466 RESID 91 (T): H 8.757 8.757 7.813 0.944 N HA C CA CB H RESID 3 (A): 1.589 -0.261 ----- -0.179 -1.918 0.535 RESID 4 (A): 3.235 -0.004 ----- -0.775 -0.905 0.013 RESID 5 (L): 2.318 -0.166 ----- -0.029 -0.048 1.095 RESID 6 (V): -0.798 -0.012 ----- -0.329 -0.611 0.876 RESID 7 (S): -0.147 -0.382 ----- -1.105 -1.454 -0.406 RESID 8 (I): 2.083 0.007 ----- -1.093 -0.819 0.102 RESID 9 (S): 3.082 0.010 ----- -1.505 -0.809 0.519 RESID 10 (V): 1.836 0.685 ----- 0.855 -1.251 0.409 RESID 11 (S): -3.111 ----- ----- ----- 1.758 0.756 RESID 12 (P): ----- 0.639 ----- -1.451 1.990 ----- RESID 13 (T): -1.789 0.371 ----- -1.117 -1.255 0.976 RESID 14 (N): -2.943 -0.437 ----- -0.578 -2.400 -0.206 RESID 15 (S): -4.416 0.007 ----- -1.866 -1.200 0.443 RESID 16 (T): -1.862 0.562 ----- -2.180 0.732 -0.223 RESID 17 (V): 0.702 -0.089 ----- 1.362 0.563 -0.670 RESID 18 (A): 1.365 -0.077 ----- -0.397 -0.590 -0.418 RESID 19 (K): -3.027 -0.564 ----- 0.770 -1.240 -0.619 RESID 20 (G): 2.867 ----- ----- -1.662 ----- -0.115 RESID 21 (L): -0.485 0.036 ----- -1.489 -4.692 0.053 RESID 22 (Q): -1.594 -0.190 ----- -0.658 -0.463 -0.066 RESID 23 (E): -4.868 -0.081 ----- -1.625 -0.645 -0.551 RESID 24 (N): 6.415 0.305 ----- 0.503 -0.639 0.998 RESID 25 (F): 3.570 -0.137 ----- 0.755 -2.393 0.531 RESID 26 (K): -0.813 0.527 ----- -2.494 0.068 0.443 RESID 27 (A): -1.875 0.032 ----- -2.375 -0.747 0.567 RESID 28 (T): -0.225 0.283 ----- -0.970 -0.316 0.759 RESID 29 (G): 1.443 ----- ----- 0.016 ----- 0.957 RESID 30 (I): -2.658 0.331 ----- -1.440 -2.660 -0.768 RESID 31 (F): -0.528 0.551 ----- 0.174 -0.068 -0.524 RESID 32 (T): -1.630 0.278 ----- -1.227 -0.035 0.543 RESID 33 (D): -2.433 0.038 ----- -1.296 -1.854 -0.710 RESID 34 (N): -3.909 0.056 ----- -0.254 0.035 0.260 RESID 35 (S): 1.737 -0.037 ----- -0.367 -0.508 -0.466 RESID 36 (N): -1.833 ----- ----- -1.703 0.931 0.764 RESID 37 (S): -2.888 0.268 ----- -0.152 -0.393 0.446 RESID 38 (D): 3.203 0.285 ----- -0.473 -1.159 0.639 RESID 39 (I): -4.232 0.617 ----- -3.315 -1.005 0.915 RESID 40 (T): 3.662 0.190 ----- ----- -0.294 0.556 RESID 41 (D): -5.448 -0.997 ----- -1.504 -2.398 0.051 RESID 42 (Q): 1.255 0.226 ----- -0.371 4.050 0.063 RESID 43 (V): -4.083 0.214 ----- -3.898 -1.156 -0.804 RESID 44 (T): -3.083 0.100 ----- 0.816 -0.102 0.896 RESID 45 (W): 7.375 -0.393 ----- 0.652 -1.501 2.819 RESID 46 (D): 0.275 -0.289 ----- -0.976 -0.512 0.505 RESID 47 (S): -3.162 -0.019 ----- -3.729 -0.400 0.057 RESID 48 (S): 1.718 -0.368 ----- 1.416 -1.878 0.157 RESID 49 (N): 1.712 0.358 ----- -1.909 -0.734 -0.833 RESID 50 (T): 6.154 -0.036 ----- -0.705 -2.015 0.634 RESID 51 (D): -3.816 -0.175 ----- -0.376 -2.405 -0.571 RESID 52 (I): 1.242 -0.491 ----- 0.909 0.961 -0.784 RESID 53 (L): -4.546 -0.194 ----- -0.168 3.673 -0.076 RESID 54 (S): 2.792 0.125 ----- -2.443 -1.458 -0.379 RESID 55 (I): -1.650 0.436 ----- -1.502 -0.024 0.610 RESID 56 (S): -1.380 0.740 ----- 0.231 -2.160 -0.602 RESID 57 (N): 2.206 0.206 ----- -0.544 -0.072 1.210 RESID 58 (A): 3.334 -0.654 ----- -0.370 -0.817 0.679 RESID 59 (S): -1.827 0.472 ----- -0.493 -1.055 0.300 RESID 60 (D): 1.293 0.109 ----- -2.178 -1.091 0.211 RESID 61 (S): 1.890 0.054 ----- -2.226 -2.353 0.162 RESID 62 (H): -0.571 -0.570 ----- 1.178 -2.373 0.210 RESID 63 (G): 3.679 ----- ----- -0.743 ----- 0.115 RESID 64 (L): -2.167 -0.522 ----- 1.032 -0.370 -0.315 RESID 65 (A): -18.316 0.668 ----- -0.933 0.269 1.293 RESID 66 (S): -4.325 -0.503 ----- -0.089 -1.463 0.010 RESID 67 (T): -3.988 -0.422 ----- -2.037 -3.125 -0.074 RESID 68 (L): 0.887 -0.306 ----- 0.112 -0.376 0.315 RESID 69 (N): -1.741 -0.131 ----- 0.198 2.073 0.153 RESID 70 (Q): -4.705 -0.476 ----- -0.763 -0.247 -0.259 RESID 71 (G): -4.565 ----- ----- -2.095 ----- 0.345 RESID 72 (N): -1.514 0.547 ----- -0.657 -1.637 0.125 RESID 73 (V): -3.198 0.134 ----- -2.498 -1.211 -0.195 RESID 74 (K): -2.740 0.492 ----- -1.774 -0.795 0.123 RESID 75 (V): 0.858 -0.283 ----- -0.938 -0.349 0.900 RESID 76 (T): -2.961 0.227 ----- -0.480 -0.745 -0.097 RESID 77 (A): -3.577 -1.295 ----- -2.280 -1.923 -0.073 RESID 78 (S): -3.544 0.507 ----- -1.022 -0.578 -0.534 RESID 79 (I): -3.283 -0.376 ----- 1.237 -2.112 0.600 RESID 80 (G): 0.327 ----- ----- -0.666 ----- 0.105 RESID 81 (G): 0.436 ----- ----- -0.553 ----- 0.605 RESID 82 (I): 1.466 0.096 ----- -2.067 -1.004 0.394 RESID 83 (Q): 0.536 0.905 ----- -1.283 -0.315 0.149 RESID 84 (G): 4.074 ----- ----- -0.503 ----- -0.176 RESID 85 (S): -2.289 0.923 ----- -1.423 0.519 0.313 RESID 86 (T): -1.886 0.063 ----- -0.220 -0.885 0.027 RESID 87 (D): 0.847 0.536 ----- 0.390 -1.097 -0.555 RESID 88 (F): -0.317 -0.538 ----- 0.999 -0.739 0.122 RESID 89 (K): 2.856 0.317 ----- -1.579 -0.674 -1.041 RESID 90 (V): -2.065 0.103 ----- -2.069 -1.448 0.747 RESID 91 (T): 2.138 -0.228 ----- -0.536 -2.466 0.944 DATA CS_STAT_INFO N RMS: 3.472 ppm Count: 88 Average Difference: 0.640 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 94 Average Difference: -0.013 +/- 0.453 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: 1.403 ppm Count: 88 Average Difference: 0.827 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 83 Average Difference: 0.774 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 88 Average Difference: -0.193 +/- 0.609 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.522 -0.251 RESID 2 (P): CA 61.221 61.221 63.022 -1.801 RESID 2 (P): CB 31.416 31.416 32.275 -0.859 RESID 3 (A): N 123.801 123.801 123.575 0.226 RESID 3 (A): HA 4.206 4.206 4.476 -0.270 RESID 3 (A): CA 51.395 51.395 51.244 0.151 RESID 3 (A): CB 18.840 18.840 20.182 -1.342 RESID 3 (A): H 8.647 8.647 8.263 0.384 RESID 4 (A): N 124.058 124.058 120.606 3.452 RESID 4 (A): HA 4.679 4.679 4.608 0.071 RESID 4 (A): CA 50.022 50.022 51.155 -1.133 RESID 4 (A): CB 19.897 19.897 20.260 -0.363 RESID 4 (A): H 8.239 8.239 8.168 0.071 RESID 5 (L): N 124.019 124.019 121.638 2.381 RESID 5 (L): HA 3.372 3.372 4.101 -0.729 RESID 5 (L): CA 55.008 55.008 56.740 -1.732 RESID 5 (L): CB 41.242 41.242 42.175 -0.933 RESID 5 (L): H 8.560 8.560 8.545 0.015 RESID 6 (V): N 123.358 123.358 116.548 6.810 RESID 6 (V): HA 4.101 4.101 4.511 -0.410 RESID 6 (V): CA 62.340 62.340 62.478 -0.139 RESID 6 (V): CB 32.948 32.948 33.817 -0.869 RESID 6 (V): H 9.119 9.119 8.724 0.395 RESID 7 (S): N 112.139 112.139 112.098 0.041 RESID 7 (S): HA 4.445 4.445 4.866 -0.421 RESID 7 (S): CA 56.349 56.349 58.303 -1.954 RESID 7 (S): CB 64.361 64.361 64.540 -0.178 RESID 7 (S): H 7.680 7.680 8.052 -0.372 RESID 8 (I): N 118.677 118.677 116.867 1.810 RESID 8 (I): HA 4.681 4.681 4.653 0.028 RESID 8 (I): CA 59.146 59.146 59.905 -0.759 RESID 8 (I): CB 41.674 41.674 42.298 -0.624 RESID 8 (I): H 8.354 8.354 8.348 0.006 RESID 9 (S): N 121.319 121.319 118.525 2.794 RESID 9 (S): HA 4.859 4.859 4.824 0.035 RESID 9 (S): CA 55.381 55.381 57.362 -1.981 RESID 9 (S): CB 64.243 64.243 64.345 -0.102 RESID 9 (S): H 9.028 9.028 8.350 0.678 RESID 10 (V): N 127.508 127.508 127.135 0.373 RESID 10 (V): HA 5.051 5.051 4.425 0.626 RESID 10 (V): CA 60.912 60.912 60.865 0.047 RESID 10 (V): CB 33.387 33.387 33.205 0.182 RESID 10 (V): H 8.911 8.911 8.729 0.182 RESID 11 (S): N 121.861 121.861 125.144 -3.283 RESID 11 (S): CB 64.373 64.373 62.848 1.525 RESID 11 (S): H 9.205 9.205 8.569 0.636 RESID 12 (P): HA 4.710 4.710 4.932 -0.222 RESID 12 (P): CA 60.899 60.899 62.780 -1.881 RESID 12 (P): CB 34.089 34.089 32.238 1.851 RESID 13 (T): N 116.138 116.138 111.986 4.152 RESID 13 (T): HA 4.766 4.766 4.482 0.284 RESID 13 (T): CA 60.153 60.153 60.501 -0.348 RESID 13 (T): CB 69.426 69.426 70.160 -0.734 RESID 13 (T): H 8.679 8.679 8.289 0.390 RESID 14 (N): N 124.457 124.457 125.026 -0.569 RESID 14 (N): HA 4.697 4.697 5.078 -0.381 RESID 14 (N): CA 53.128 53.128 52.640 0.488 RESID 14 (N): CB 36.593 36.593 39.211 -2.618 RESID 14 (N): H 8.710 8.710 8.856 -0.146 RESID 15 (S): N 113.672 113.672 117.480 -3.808 RESID 15 (S): HA 4.651 4.651 4.713 -0.062 RESID 15 (S): CA 55.644 55.644 57.675 -2.031 RESID 15 (S): CB 63.953 63.953 65.223 -1.270 RESID 15 (S): H 9.127 9.127 8.772 0.355 RESID 16 (T): N 113.578 113.578 112.983 0.595 RESID 16 (T): HA 4.975 4.975 4.796 0.179 RESID 16 (T): CA 58.445 58.445 61.159 -2.714 RESID 16 (T): CB 70.534 70.534 70.323 0.211 RESID 16 (T): H 7.962 7.962 8.267 -0.305 RESID 17 (V): N 121.480 121.480 122.403 -0.923 RESID 17 (V): HA 4.322 4.322 4.398 -0.076 RESID 17 (V): CA 59.937 59.937 59.781 0.156 RESID 17 (V): CB 35.404 35.404 36.097 -0.693 RESID 17 (V): H 7.969 7.969 8.293 -0.324 RESID 18 (A): N 126.013 126.013 128.455 -2.442 RESID 18 (A): HA 4.175 4.175 4.387 -0.212 RESID 18 (A): CA 50.963 50.963 51.822 -0.858 RESID 18 (A): CB 18.922 18.922 19.568 -0.646 RESID 18 (A): H 7.756 7.756 8.331 -0.575 RESID 19 (K): N 119.740 119.740 121.954 -2.214 RESID 19 (K): HA 3.489 3.489 3.989 -0.500 RESID 19 (K): CA 57.772 57.772 56.786 0.986 RESID 19 (K): CB 31.602 31.602 32.231 -0.629 RESID 19 (K): H 7.892 7.892 8.480 -0.588 RESID 20 (G): N 116.706 116.706 111.492 5.214 RESID 20 (G): CA 43.763 43.763 45.503 -1.740 RESID 20 (G): H 8.615 8.615 8.575 0.040 RESID 21 (L): N 123.004 123.004 123.416 -0.412 RESID 21 (L): HA 4.590 4.590 4.633 -0.043 RESID 21 (L): CA 53.365 53.365 54.208 -0.843 RESID 21 (L): CB 40.962 40.962 46.242 -5.280 RESID 21 (L): H 8.013 8.013 7.694 0.319 RESID 22 (Q): N 117.502 117.502 117.792 -0.290 RESID 22 (Q): HA 5.126 5.126 5.190 -0.064 RESID 22 (Q): CA 53.669 53.669 54.576 -0.907 RESID 22 (Q): CB 30.914 30.914 31.229 -0.315 RESID 22 (Q): H 8.223 8.223 8.329 -0.106 RESID 23 (E): N 118.123 118.123 124.269 -6.146 RESID 23 (E): HA 4.562 4.562 4.610 -0.048 RESID 23 (E): CA 52.867 52.867 55.191 -2.324 RESID 23 (E): CB 32.874 32.874 32.611 0.264 RESID 23 (E): H 8.188 8.188 8.720 -0.532 RESID 24 (N): N 125.843 125.843 122.582 3.261 RESID 24 (N): HA 4.777 4.777 5.478 -0.701 RESID 24 (N): CA 52.511 52.511 52.839 -0.328 RESID 24 (N): CB 39.746 39.746 39.392 0.354 RESID 24 (N): H 9.391 9.391 8.619 0.772 RESID 25 (F): N 122.822 122.822 121.031 1.791 RESID 25 (F): HA 4.650 4.650 4.862 -0.212 RESID 25 (F): CA 57.123 57.123 56.834 0.289 RESID 25 (F): CB 39.059 39.059 43.927 -4.868 RESID 25 (F): H 8.059 8.059 8.600 -0.541 RESID 26 (K): N 119.114 119.114 119.665 -0.551 RESID 26 (K): HA 5.244 5.244 4.755 0.489 RESID 26 (K): CA 52.976 52.976 56.287 -3.311 RESID 26 (K): CB 34.661 34.661 36.291 -1.629 RESID 26 (K): H 9.255 9.255 8.900 0.355 RESID 27 (A): N 125.586 125.586 128.574 -2.988 RESID 27 (A): HA 5.263 5.263 5.224 0.039 RESID 27 (A): CA 48.817 48.817 51.223 -2.406 RESID 27 (A): CB 21.160 21.160 22.348 -1.188 RESID 27 (A): H 9.119 9.119 8.416 0.703 RESID 28 (T): N 120.628 120.628 116.787 3.841 RESID 28 (T): HA 4.843 4.843 4.645 0.198 RESID 28 (T): CA 60.566 60.566 60.782 -0.216 RESID 28 (T): CB 69.478 69.478 69.384 0.094 RESID 28 (T): H 9.061 9.061 8.181 0.880 RESID 29 (G): N 115.787 115.787 113.126 2.661 RESID 29 (G): CA 44.316 44.316 43.904 0.412 RESID 29 (G): H 9.663 9.663 8.475 1.188 RESID 30 (I): N 123.084 123.084 123.985 -0.901 RESID 30 (I): HA 4.781 4.781 4.164 0.617 RESID 30 (I): CA 59.388 59.388 60.462 -1.074 RESID 30 (I): CB 36.883 36.883 39.607 -2.724 RESID 30 (I): H 7.914 7.914 8.092 -0.178 RESID 31 (F): N 125.209 125.209 125.383 -0.174 RESID 31 (F): HA 5.370 5.370 4.995 0.375 RESID 31 (F): CA 56.487 56.487 55.501 0.986 RESID 31 (F): CB 41.153 41.153 41.336 -0.183 RESID 31 (F): H 8.316 8.316 7.999 0.317 RESID 32 (T): N 113.843 113.843 119.080 -5.237 RESID 32 (T): HA 4.409 4.409 4.136 0.273 RESID 32 (T): CA 64.157 64.157 66.047 -1.891 RESID 32 (T): CB 68.540 68.540 68.764 -0.224 RESID 32 (T): H 9.335 9.335 8.998 0.337 RESID 33 (D): N 118.799 118.799 116.839 1.960 RESID 33 (D): HA 4.622 4.622 4.640 -0.018 RESID 33 (D): CA 51.963 51.963 53.941 -1.978 RESID 33 (D): CB 38.494 38.494 40.842 -2.348 RESID 33 (D): H 7.689 7.689 8.400 -0.711 RESID 34 (N): N 112.999 112.999 118.134 -5.135 RESID 34 (N): HA 4.350 4.350 4.887 -0.537 RESID 34 (N): CA 54.346 54.346 53.818 0.528 RESID 34 (N): CB 36.490 36.490 40.856 -4.366 RESID 34 (N): H 8.370 8.370 7.832 0.538 RESID 35 (S): N 115.544 115.544 116.768 -1.224 RESID 35 (S): HA 4.410 4.410 4.410 -0.000 RESID 35 (S): CA 57.882 57.882 58.455 -0.573 RESID 35 (S): CB 63.770 63.770 62.459 1.311 RESID 35 (S): H 7.990 7.990 8.522 -0.532 RESID 36 (N): N 116.055 116.055 121.618 -5.563 RESID 36 (N): CA 50.674 50.674 51.470 -0.796 RESID 36 (N): CB 41.799 41.799 42.016 -0.217 RESID 36 (N): H 8.518 8.518 8.040 0.478 RESID 37 (S): N 113.193 113.193 114.827 -1.634 RESID 37 (S): HA 4.719 4.719 4.496 0.223 RESID 37 (S): CA 56.801 56.801 58.138 -1.337 RESID 37 (S): CB 64.872 64.872 64.836 0.036 RESID 37 (S): H 8.667 8.667 8.388 0.279 RESID 38 (D): N 123.964 123.964 122.003 1.961 RESID 38 (D): HA 4.982 4.982 4.702 0.280 RESID 38 (D): CA 54.201 54.201 56.094 -1.893 RESID 38 (D): CB 39.929 39.929 40.255 -0.326 RESID 38 (D): H 8.849 8.849 8.329 0.520 RESID 39 (I): N 121.214 121.214 124.000 -2.786 RESID 39 (I): HA 4.876 4.876 4.285 0.591 RESID 39 (I): CA 59.707 59.707 62.697 -2.990 RESID 39 (I): CB 37.086 37.086 39.800 -2.714 RESID 39 (I): H 8.816 8.816 8.172 0.644 RESID 40 (T): N 122.861 122.861 119.307 3.554 RESID 40 (T): HA 4.289 4.289 4.183 0.106 RESID 40 (T): CB 68.527 68.527 68.768 -0.241 RESID 40 (T): H 8.679 8.679 8.096 0.583 RESID 41 (D): N 114.076 114.076 119.512 -5.436 RESID 41 (D): HA 3.697 3.697 4.845 -1.148 RESID 41 (D): CA 53.478 53.478 54.553 -1.075 RESID 41 (D): CB 38.718 38.718 40.868 -2.151 RESID 41 (D): H 8.539 8.539 8.317 0.222 RESID 42 (Q): N 117.086 117.086 116.562 0.524 RESID 42 (Q): HA 4.146 4.146 3.896 0.250 RESID 42 (Q): CA 55.536 55.536 58.170 -2.634 RESID 42 (Q): CB 30.216 30.216 28.599 1.617 RESID 42 (Q): H 7.718 7.718 7.748 -0.030 RESID 43 (V): N 109.916 109.916 117.901 -7.985 RESID 43 (V): HA 4.091 4.091 3.770 0.321 RESID 43 (V): CA 58.840 58.840 63.315 -4.475 RESID 43 (V): CB 31.273 31.273 31.404 -0.131 RESID 43 (V): H 6.902 6.902 8.087 -1.185 RESID 44 (T): N 116.270 116.270 120.896 -4.626 RESID 44 (T): HA 4.311 4.311 4.616 -0.305 RESID 44 (T): CA 61.651 61.651 62.391 -0.740 RESID 44 (T): CB 68.890 68.890 69.448 -0.558 RESID 44 (T): H 8.787 8.787 8.233 0.554 RESID 45 (W): N 132.099 132.099 125.866 6.233 RESID 45 (W): HA 5.246 5.246 4.765 0.481 RESID 45 (W): CA 55.387 55.387 56.769 -1.382 RESID 45 (W): CB 30.077 30.077 32.147 -2.070 RESID 45 (W): H 10.351 10.351 8.747 1.604 RESID 46 (D): N 121.897 121.897 123.341 -1.444 RESID 46 (D): HA 4.859 4.859 5.007 -0.148 RESID 46 (D): CA 52.797 52.797 53.400 -0.603 RESID 46 (D): CB 45.075 45.075 45.078 -0.003 RESID 46 (D): H 9.471 9.471 8.457 1.014 RESID 47 (S): N 113.805 113.805 116.530 -2.725 RESID 47 (S): HA 5.044 5.044 4.751 0.293 RESID 47 (S): CA 53.059 53.059 56.809 -3.750 RESID 47 (S): CB 64.880 64.880 65.200 -0.320 RESID 47 (S): H 8.502 8.502 8.477 0.025 RESID 48 (S): N 119.614 119.614 117.834 1.780 RESID 48 (S): HA 4.281 4.281 4.374 -0.093 RESID 48 (S): CA 59.404 59.404 59.550 -0.146 RESID 48 (S): CB 62.026 62.026 63.971 -1.945 RESID 48 (S): H 8.518 8.518 8.569 -0.051 RESID 49 (N): N 118.260 118.260 125.052 -6.792 RESID 49 (N): HA 4.895 4.895 4.669 0.226 RESID 49 (N): CA 52.841 52.841 53.658 -0.817 RESID 49 (N): CB 37.720 37.720 37.627 0.093 RESID 49 (N): H 7.816 7.816 8.773 -0.957 RESID 50 (T): N 119.289 119.289 115.146 4.143 RESID 50 (T): HA 4.567 4.567 4.517 0.050 RESID 50 (T): CA 62.137 62.137 60.756 1.381 RESID 50 (T): CB 67.100 67.100 69.949 -2.849 RESID 50 (T): H 9.048 9.048 8.028 1.020 RESID 51 (D): N 118.825 118.825 121.298 -2.473 RESID 51 (D): HA 4.577 4.577 4.417 0.160 RESID 51 (D): CA 54.690 54.690 56.721 -2.031 RESID 51 (D): CB 39.658 39.658 40.789 -1.131 RESID 51 (D): H 8.251 8.251 8.683 -0.432 RESID 52 (I): N 118.410 118.410 118.606 -0.196 RESID 52 (I): HA 3.926 3.926 4.315 -0.389 RESID 52 (I): CA 61.681 61.681 60.830 0.851 RESID 52 (I): CB 38.896 38.896 39.060 -0.164 RESID 52 (I): H 7.169 7.169 7.967 -0.798 RESID 53 (L): N 120.129 120.129 129.480 -9.351 RESID 53 (L): HA 5.022 5.022 4.935 0.087 RESID 53 (L): CA 53.281 53.281 53.850 -0.569 RESID 53 (L): CB 46.405 46.405 43.999 2.406 RESID 53 (L): H 7.876 7.876 8.325 -0.449 RESID 54 (S): N 122.249 122.249 118.984 3.265 RESID 54 (S): HA 4.954 4.954 4.819 0.135 RESID 54 (S): CA 54.724 54.724 56.840 -2.116 RESID 54 (S): CB 64.417 64.417 65.662 -1.245 RESID 54 (S): H 8.650 8.650 8.950 -0.300 RESID 55 (I): N 123.973 123.973 121.350 2.623 RESID 55 (I): HA 4.902 4.902 4.515 0.387 RESID 55 (I): CA 58.868 58.868 59.265 -0.397 RESID 55 (I): CB 41.418 41.418 39.274 2.144 RESID 55 (I): H 9.081 9.081 8.391 0.690 RESID 56 (S): N 119.541 119.541 121.883 -2.342 RESID 56 (S): HA 4.384 4.384 4.667 -0.283 RESID 56 (S): CA 56.626 56.626 57.457 -0.831 RESID 56 (S): CB 63.106 63.106 65.310 -2.204 RESID 56 (S): H 7.905 7.905 8.067 -0.162 RESID 57 (N): N 124.208 124.208 122.039 2.169 RESID 57 (N): HA 5.016 5.016 4.535 0.481 RESID 57 (N): CA 52.469 52.469 53.186 -0.717 RESID 57 (N): CB 40.090 40.090 39.167 0.923 RESID 57 (N): H 8.945 8.945 8.734 0.211 RESID 58 (A): N 124.301 124.301 121.870 2.431 RESID 58 (A): HA 4.134 4.134 4.518 -0.384 RESID 58 (A): CA 51.287 51.287 52.029 -0.742 RESID 58 (A): CB 18.354 18.354 19.616 -1.262 RESID 58 (A): H 8.150 8.150 7.625 0.525 RESID 59 (S): N 113.293 113.293 114.262 -0.969 RESID 59 (S): HA 4.706 4.706 4.242 0.464 RESID 59 (S): CA 60.003 60.003 60.358 -0.354 RESID 59 (S): CB 62.574 62.574 63.345 -0.771 RESID 59 (S): H 8.377 8.377 8.105 0.272 RESID 60 (D): N 116.272 116.272 115.302 0.970 RESID 60 (D): HA 4.671 4.671 4.702 -0.031 RESID 60 (D): CA 52.759 52.759 53.278 -0.519 RESID 60 (D): CB 39.712 39.712 41.413 -1.701 RESID 60 (D): H 8.310 8.310 7.576 0.734 RESID 61 (S): N 112.651 112.651 116.388 -3.737 RESID 61 (S): HA 4.630 4.630 4.342 0.288 RESID 61 (S): CA 56.180 56.180 60.570 -4.390 RESID 61 (S): CB 61.843 61.843 63.740 -1.897 RESID 61 (S): H 7.588 7.588 8.474 -0.886 RESID 62 (H): N 119.790 119.790 118.114 1.676 RESID 62 (H): HA 4.046 4.046 4.632 -0.586 RESID 62 (H): CA 56.919 56.919 55.931 0.988 RESID 62 (H): CB 27.524 27.524 30.207 -2.683 RESID 62 (H): H 8.030 8.030 7.993 0.037 RESID 63 (G): N 113.297 113.297 107.737 5.560 RESID 63 (G): CA 43.653 43.653 43.481 0.172 RESID 63 (G): H 8.733 8.733 8.453 0.280 RESID 64 (L): N 120.663 120.663 121.403 -0.740 RESID 64 (L): HA 4.386 4.386 5.212 -0.826 RESID 64 (L): CA 54.893 54.893 53.367 1.526 RESID 64 (L): CB 41.463 41.463 41.522 -0.059 RESID 64 (L): H 7.680 7.680 8.260 -0.580 RESID 65 (A): N 108.347 108.347 127.068 -18.721 RESID 65 (A): HA 5.402 5.402 4.569 0.833 RESID 65 (A): CA 49.267 49.267 51.251 -1.984 RESID 65 (A): CB 21.555 21.555 20.280 1.275 RESID 65 (A): H 9.874 9.874 8.994 0.880 RESID 66 (S): N 115.950 115.950 120.716 -4.766 RESID 66 (S): HA 4.906 4.906 5.276 -0.370 RESID 66 (S): CA 56.645 56.645 56.980 -0.334 RESID 66 (S): CB 63.823 63.823 64.460 -0.637 RESID 66 (S): H 8.938 8.938 8.676 0.262 RESID 67 (T): N 113.595 113.595 122.796 -9.201 RESID 67 (T): HA 4.649 4.649 4.684 -0.035 RESID 67 (T): CA 59.216 59.216 61.130 -1.914 RESID 67 (T): CB 69.006 69.006 70.808 -1.802 RESID 67 (T): H 8.257 8.257 8.116 0.141 RESID 68 (L): N 124.152 124.152 129.535 -5.383 RESID 68 (L): HA 4.362 4.362 4.838 -0.476 RESID 68 (L): CA 55.112 55.112 54.722 0.390 RESID 68 (L): CB 42.915 42.915 43.202 -0.286 RESID 68 (L): H 8.616 8.616 8.162 0.454 RESID 69 (N): N 115.820 115.820 118.219 -2.399 RESID 69 (N): HA 4.660 4.660 5.045 -0.385 RESID 69 (N): CA 51.456 51.456 51.650 -0.194 RESID 69 (N): CB 42.306 42.306 41.493 0.813 RESID 69 (N): H 7.965 7.965 7.810 0.155 RESID 70 (Q): N 114.562 114.562 119.544 -4.982 RESID 70 (Q): HA 3.926 3.926 4.416 -0.490 RESID 70 (Q): CA 55.237 55.237 55.722 -0.485 RESID 70 (Q): CB 29.006 29.006 28.923 0.083 RESID 70 (Q): H 8.287 8.287 8.653 -0.366 RESID 71 (G): N 108.005 108.005 110.543 -2.538 RESID 71 (G): CA 43.686 43.686 45.815 -2.129 RESID 71 (G): H 8.520 8.520 8.200 0.320 RESID 72 (N): N 117.787 117.787 120.885 -3.098 RESID 72 (N): HA 5.473 5.473 5.027 0.446 RESID 72 (N): CA 51.691 51.691 52.436 -0.745 RESID 72 (N): CB 39.896 39.896 42.118 -2.222 RESID 72 (N): H 8.420 8.420 8.408 0.012 RESID 73 (V): N 115.846 115.846 112.565 3.281 RESID 73 (V): HA 4.527 4.527 4.571 -0.044 RESID 73 (V): CA 58.975 58.975 59.955 -0.980 RESID 73 (V): CB 35.179 35.179 35.510 -0.331 RESID 73 (V): H 8.990 8.990 9.227 -0.237 RESID 74 (K): N 123.195 123.195 125.669 -2.474 RESID 74 (K): HA 5.154 5.154 4.666 0.488 RESID 74 (K): CA 53.881 53.881 54.309 -0.428 RESID 74 (K): CB 33.597 33.597 34.317 -0.720 RESID 74 (K): H 8.715 8.715 7.985 0.730 RESID 75 (V): N 129.521 129.521 127.631 1.890 RESID 75 (V): HA 4.543 4.543 4.504 0.039 RESID 75 (V): CA 60.816 60.816 61.861 -1.045 RESID 75 (V): CB 32.483 32.483 32.537 -0.054 RESID 75 (V): H 8.975 8.975 8.142 0.833 RESID 76 (T): N 120.544 120.544 119.428 1.116 RESID 76 (T): HA 5.067 5.067 4.629 0.438 RESID 76 (T): CA 59.783 59.783 59.663 0.120 RESID 76 (T): CB 70.733 70.733 70.883 -0.150 RESID 76 (T): H 8.650 8.650 8.292 0.358 RESID 77 (A): N 126.453 126.453 127.097 -0.644 RESID 77 (A): HA 4.380 4.380 4.727 -0.347 RESID 77 (A): CA 48.430 48.430 50.385 -1.955 RESID 77 (A): CB 20.544 20.544 21.940 -1.396 RESID 77 (A): H 8.674 8.674 8.355 0.319 RESID 78 (S): N 113.566 113.566 114.368 -0.802 RESID 78 (S): HA 5.377 5.377 4.819 0.558 RESID 78 (S): CA 56.077 56.077 57.500 -1.423 RESID 78 (S): CB 65.730 65.730 66.523 -0.793 RESID 78 (S): H 8.116 8.116 8.032 0.084 RESID 79 (I): N 121.070 121.070 125.694 -4.624 RESID 79 (I): HA 4.148 4.148 4.473 -0.325 RESID 79 (I): CA 61.124 61.124 59.594 1.530 RESID 79 (I): CB 38.809 38.809 40.188 -1.379 RESID 79 (I): H 8.446 8.446 7.681 0.765 RESID 80 (G): N 117.155 117.155 115.734 1.421 RESID 80 (G): CA 46.006 46.006 46.122 -0.116 RESID 80 (G): H 8.899 8.899 8.563 0.336 RESID 81 (G): N 110.715 110.715 111.108 -0.393 RESID 81 (G): CA 44.378 44.378 44.765 -0.387 RESID 81 (G): H 8.742 8.742 8.371 0.371 RESID 82 (I): N 124.113 124.113 120.823 3.290 RESID 82 (I): HA 4.202 4.202 4.003 0.199 RESID 82 (I): CA 59.033 59.033 60.769 -1.736 RESID 82 (I): CB 36.777 36.777 37.831 -1.054 RESID 82 (I): H 8.188 8.188 8.045 0.143 RESID 83 (Q): N 122.453 122.453 123.100 -0.647 RESID 83 (Q): HA 5.396 5.396 5.030 0.366 RESID 83 (Q): CA 53.020 53.020 53.924 -0.904 RESID 83 (Q): CB 32.515 32.515 32.250 0.265 RESID 83 (Q): H 8.423 8.423 8.251 0.172 RESID 84 (G): N 111.436 111.436 107.830 3.606 RESID 84 (G): CA 43.698 43.698 44.014 -0.316 RESID 84 (G): H 8.931 8.931 8.676 0.255 RESID 85 (S): N 113.877 113.877 116.536 -2.659 RESID 85 (S): HA 5.843 5.843 4.844 0.999 RESID 85 (S): CA 56.264 56.264 57.089 -0.825 RESID 85 (S): CB 66.946 66.946 66.130 0.816 RESID 85 (S): H 8.710 8.710 8.277 0.433 RESID 86 (T): N 115.389 115.389 117.272 -1.883 RESID 86 (T): HA 4.772 4.772 4.552 0.220 RESID 86 (T): CA 60.313 60.313 60.068 0.245 RESID 86 (T): CB 69.852 69.852 70.403 -0.552 RESID 86 (T): H 8.854 8.854 8.528 0.326 RESID 87 (D): N 124.622 124.622 124.439 0.183 RESID 87 (D): HA 5.438 5.438 4.730 0.708 RESID 87 (D): CA 53.796 53.796 53.310 0.486 RESID 87 (D): CB 42.010 42.010 42.863 -0.853 RESID 87 (D): H 7.953 7.953 8.084 -0.131 RESID 88 (F): N 123.577 123.577 124.561 -0.984 RESID 88 (F): HA 4.933 4.933 5.489 -0.556 RESID 88 (F): CA 56.968 56.968 55.659 1.309 RESID 88 (F): CB 42.884 42.884 42.154 0.730 RESID 88 (F): H 9.094 9.094 8.848 0.246 RESID 89 (K): N 126.966 126.966 125.469 1.497 RESID 89 (K): HA 5.037 5.037 4.742 0.295 RESID 89 (K): CA 53.889 53.889 55.365 -1.476 RESID 89 (K): CB 34.669 34.669 34.437 0.232 RESID 89 (K): H 7.269 7.269 8.421 -1.152 RESID 90 (V): N 126.146 126.146 128.529 -2.383 RESID 90 (V): HA 5.008 5.008 4.913 0.095 RESID 90 (V): CA 59.547 59.547 61.345 -1.798 RESID 90 (V): CB 30.948 30.948 31.979 -1.031 RESID 90 (V): H 9.086 9.086 8.182 0.904 RESID 91 (T): N 120.506 120.506 119.791 0.715 RESID 91 (T): HA 4.568 4.568 4.773 -0.205 RESID 91 (T): CA 59.348 59.348 59.669 -0.320 RESID 91 (T): CB 68.970 68.970 71.441 -2.471 RESID 91 (T): H 8.757 8.757 8.087 0.670 N HA C CA CB H RESID 3 (A): 0.226 -0.270 ----- 0.151 -1.342 0.384 RESID 4 (A): 3.452 0.071 ----- -1.133 -0.363 0.071 RESID 5 (L): 2.381 -0.729 ----- -1.732 -0.933 0.015 RESID 6 (V): 6.810 -0.410 ----- -0.139 -0.869 0.395 RESID 7 (S): 0.041 -0.421 ----- -1.954 -0.178 -0.372 RESID 8 (I): 1.810 0.028 ----- -0.759 -0.624 0.006 RESID 9 (S): 2.794 0.035 ----- -1.981 -0.102 0.678 RESID 10 (V): 0.373 0.626 ----- 0.047 0.182 0.182 RESID 11 (S): -3.283 ----- ----- ----- 1.525 0.636 RESID 12 (P): ----- -0.222 ----- -1.881 1.851 ----- RESID 13 (T): 4.152 0.284 ----- -0.348 -0.734 0.390 RESID 14 (N): -0.569 -0.381 ----- 0.488 -2.618 -0.146 RESID 15 (S): -3.808 -0.062 ----- -2.031 -1.270 0.355 RESID 16 (T): 0.595 0.179 ----- -2.714 0.211 -0.305 RESID 17 (V): -0.923 -0.076 ----- 0.156 -0.693 -0.324 RESID 18 (A): -2.442 -0.212 ----- -0.858 -0.646 -0.575 RESID 19 (K): -2.214 -0.500 ----- 0.986 -0.629 -0.588 RESID 20 (G): 5.214 ----- ----- -1.740 ----- 0.040 RESID 21 (L): -0.412 -0.043 ----- -0.843 -5.280 0.319 RESID 22 (Q): -0.290 -0.064 ----- -0.907 -0.315 -0.106 RESID 23 (E): -6.146 -0.048 ----- -2.324 0.264 -0.532 RESID 24 (N): 3.261 -0.701 ----- -0.328 0.354 0.772 RESID 25 (F): 1.791 -0.212 ----- 0.289 -4.868 -0.541 RESID 26 (K): -0.551 0.489 ----- -3.311 -1.629 0.355 RESID 27 (A): -2.988 0.039 ----- -2.406 -1.188 0.703 RESID 28 (T): 3.841 0.198 ----- -0.216 0.094 0.880 RESID 29 (G): 2.661 ----- ----- 0.412 ----- 1.188 RESID 30 (I): -0.901 0.617 ----- -1.074 -2.724 -0.178 RESID 31 (F): -0.174 0.375 ----- 0.986 -0.183 0.317 RESID 32 (T): -5.237 0.273 ----- -1.891 -0.224 0.337 RESID 33 (D): 1.960 -0.018 ----- -1.978 -2.348 -0.711 RESID 34 (N): -5.135 -0.537 ----- 0.528 -4.366 0.538 RESID 35 (S): -1.224 -0.000 ----- -0.573 1.311 -0.532 RESID 36 (N): -5.563 ----- ----- -0.796 -0.217 0.478 RESID 37 (S): -1.634 0.223 ----- -1.337 0.036 0.279 RESID 38 (D): 1.961 0.280 ----- -1.893 -0.326 0.520 RESID 39 (I): -2.786 0.591 ----- -2.990 -2.714 0.644 RESID 40 (T): 3.554 0.106 ----- ----- -0.241 0.583 RESID 41 (D): -5.436 -1.148 ----- -1.075 -2.151 0.222 RESID 42 (Q): 0.524 0.250 ----- -2.634 1.617 -0.030 RESID 43 (V): -7.985 0.321 ----- -4.475 -0.131 -1.185 RESID 44 (T): -4.626 -0.305 ----- -0.740 -0.558 0.554 RESID 45 (W): 6.233 0.481 ----- -1.382 -2.070 1.604 RESID 46 (D): -1.444 -0.148 ----- -0.603 -0.003 1.014 RESID 47 (S): -2.725 0.293 ----- -3.750 -0.320 0.025 RESID 48 (S): 1.780 -0.093 ----- -0.146 -1.945 -0.051 RESID 49 (N): -6.792 0.226 ----- -0.817 0.093 -0.957 RESID 50 (T): 4.143 0.050 ----- 1.381 -2.849 1.020 RESID 51 (D): -2.473 0.160 ----- -2.031 -1.131 -0.432 RESID 52 (I): -0.196 -0.389 ----- 0.851 -0.164 -0.798 RESID 53 (L): -9.351 0.087 ----- -0.569 2.406 -0.449 RESID 54 (S): 3.265 0.135 ----- -2.116 -1.245 -0.300 RESID 55 (I): 2.623 0.387 ----- -0.397 2.144 0.690 RESID 56 (S): -2.342 -0.283 ----- -0.831 -2.204 -0.162 RESID 57 (N): 2.169 0.481 ----- -0.717 0.923 0.211 RESID 58 (A): 2.431 -0.384 ----- -0.742 -1.262 0.525 RESID 59 (S): -0.969 0.464 ----- -0.354 -0.771 0.272 RESID 60 (D): 0.970 -0.031 ----- -0.519 -1.701 0.734 RESID 61 (S): -3.737 0.288 ----- -4.390 -1.897 -0.886 RESID 62 (H): 1.676 -0.586 ----- 0.988 -2.683 0.037 RESID 63 (G): 5.560 ----- ----- 0.172 ----- 0.280 RESID 64 (L): -0.740 -0.826 ----- 1.526 -0.059 -0.580 RESID 65 (A): -18.721 0.833 ----- -1.984 1.275 0.880 RESID 66 (S): -4.766 -0.370 ----- -0.334 -0.637 0.262 RESID 67 (T): -9.201 -0.035 ----- -1.914 -1.802 0.141 RESID 68 (L): -5.383 -0.476 ----- 0.390 -0.286 0.454 RESID 69 (N): -2.399 -0.385 ----- -0.194 0.813 0.155 RESID 70 (Q): -4.982 -0.490 ----- -0.485 0.083 -0.366 RESID 71 (G): -2.538 ----- ----- -2.129 ----- 0.320 RESID 72 (N): -3.098 0.446 ----- -0.745 -2.222 0.012 RESID 73 (V): 3.281 -0.044 ----- -0.980 -0.331 -0.237 RESID 74 (K): -2.474 0.488 ----- -0.428 -0.720 0.730 RESID 75 (V): 1.890 0.039 ----- -1.045 -0.054 0.833 RESID 76 (T): 1.116 0.438 ----- 0.120 -0.150 0.358 RESID 77 (A): -0.644 -0.347 ----- -1.955 -1.396 0.319 RESID 78 (S): -0.802 0.558 ----- -1.423 -0.793 0.084 RESID 79 (I): -4.624 -0.325 ----- 1.530 -1.379 0.765 RESID 80 (G): 1.421 ----- ----- -0.116 ----- 0.336 RESID 81 (G): -0.393 ----- ----- -0.387 ----- 0.371 RESID 82 (I): 3.290 0.199 ----- -1.736 -1.054 0.143 RESID 83 (Q): -0.647 0.366 ----- -0.904 0.265 0.172 RESID 84 (G): 3.606 ----- ----- -0.316 ----- 0.255 RESID 85 (S): -2.659 0.999 ----- -0.825 0.816 0.433 RESID 86 (T): -1.883 0.220 ----- 0.245 -0.552 0.326 RESID 87 (D): 0.183 0.708 ----- 0.486 -0.853 -0.131 RESID 88 (F): -0.984 -0.556 ----- 1.309 0.730 0.246 RESID 89 (K): 1.497 0.295 ----- -1.476 0.232 -1.152 RESID 90 (V): -2.383 0.095 ----- -1.798 -1.031 0.904 RESID 91 (T): 0.715 -0.205 ----- -0.320 -2.471 0.670 DATA CS_STAT_INFO N RMS: 3.973 ppm Count: 88 Average Difference: 0.778 +/- 3.919 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 94 Average Difference: -0.009 +/- 0.434 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: 1.520 ppm Count: 88 Average Difference: 0.894 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 83 Average Difference: 0.725 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 88 Average Difference: -0.168 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.451 -0.180 RESID 2 (P): CA 61.221 61.221 63.188 -1.967 RESID 2 (P): CB 31.416 31.416 32.106 -0.690 RESID 3 (A): N 123.801 123.801 120.570 3.231 RESID 3 (A): HA 4.206 4.206 4.100 0.106 RESID 3 (A): CA 51.395 51.395 52.619 -1.224 RESID 3 (A): CB 18.840 18.840 18.120 0.720 RESID 3 (A): H 8.647 8.647 8.526 0.121 RESID 4 (A): N 124.058 124.058 121.039 3.019 RESID 4 (A): HA 4.679 4.679 4.221 0.458 RESID 4 (A): CA 50.022 50.022 51.589 -1.567 RESID 4 (A): CB 19.897 19.897 19.063 0.834 RESID 4 (A): H 8.239 8.239 8.025 0.214 RESID 5 (L): N 124.019 124.019 125.112 -1.093 RESID 5 (L): HA 3.372 3.372 3.956 -0.584 RESID 5 (L): CA 55.008 55.008 56.597 -1.589 RESID 5 (L): CB 41.242 41.242 41.943 -0.701 RESID 5 (L): H 8.560 8.560 8.555 0.005 RESID 6 (V): N 123.358 123.358 116.133 7.225 RESID 6 (V): HA 4.101 4.101 4.398 -0.297 RESID 6 (V): CA 62.340 62.340 62.457 -0.117 RESID 6 (V): CB 32.948 32.948 33.781 -0.833 RESID 6 (V): H 9.119 9.119 8.819 0.300 RESID 7 (S): N 112.139 112.139 112.691 -0.552 RESID 7 (S): HA 4.445 4.445 4.777 -0.332 RESID 7 (S): CA 56.349 56.349 58.072 -1.723 RESID 7 (S): CB 64.361 64.361 65.213 -0.852 RESID 7 (S): H 7.680 7.680 7.931 -0.251 RESID 8 (I): N 118.677 118.677 119.743 -1.066 RESID 8 (I): HA 4.681 4.681 4.541 0.140 RESID 8 (I): CA 59.146 59.146 60.827 -1.681 RESID 8 (I): CB 41.674 41.674 42.707 -1.033 RESID 8 (I): H 8.354 8.354 8.437 -0.083 RESID 9 (S): N 121.319 121.319 120.227 1.092 RESID 9 (S): HA 4.859 4.859 4.783 0.076 RESID 9 (S): CA 55.381 55.381 57.627 -2.247 RESID 9 (S): CB 64.243 64.243 64.398 -0.155 RESID 9 (S): H 9.028 9.028 8.269 0.759 RESID 10 (V): N 127.508 127.508 126.057 1.451 RESID 10 (V): HA 5.051 5.051 4.281 0.770 RESID 10 (V): CA 60.912 60.912 61.478 -0.566 RESID 10 (V): CB 33.387 33.387 33.299 0.088 RESID 10 (V): H 8.911 8.911 8.604 0.307 RESID 11 (S): N 121.861 121.861 124.837 -2.976 RESID 11 (S): CB 64.373 64.373 62.828 1.545 RESID 11 (S): H 9.205 9.205 8.540 0.665 RESID 12 (P): HA 4.710 4.710 5.046 -0.336 RESID 12 (P): CA 60.899 60.899 62.750 -1.851 RESID 12 (P): CB 34.089 34.089 32.463 1.626 RESID 13 (T): N 116.138 116.138 114.428 1.710 RESID 13 (T): HA 4.766 4.766 4.557 0.209 RESID 13 (T): CA 60.153 60.153 59.981 0.172 RESID 13 (T): CB 69.426 69.426 69.515 -0.089 RESID 13 (T): H 8.679 8.679 8.522 0.157 RESID 14 (N): N 124.457 124.457 125.543 -1.086 RESID 14 (N): HA 4.697 4.697 5.312 -0.615 RESID 14 (N): CA 53.128 53.128 52.840 0.288 RESID 14 (N): CB 36.593 36.593 38.650 -2.057 RESID 14 (N): H 8.710 8.710 8.989 -0.279 RESID 15 (S): N 113.672 113.672 117.013 -3.341 RESID 15 (S): HA 4.651 4.651 4.810 -0.159 RESID 15 (S): CA 55.644 55.644 57.145 -1.502 RESID 15 (S): CB 63.953 63.953 64.500 -0.547 RESID 15 (S): H 9.127 9.127 8.378 0.749 RESID 16 (T): N 113.578 113.578 113.522 0.056 RESID 16 (T): HA 4.975 4.975 4.755 0.220 RESID 16 (T): CA 58.445 58.445 60.361 -1.915 RESID 16 (T): CB 70.534 70.534 70.836 -0.302 RESID 16 (T): H 7.962 7.962 8.158 -0.196 RESID 17 (V): N 121.480 121.480 115.382 6.098 RESID 17 (V): HA 4.322 4.322 4.471 -0.149 RESID 17 (V): CA 59.937 59.937 59.744 0.193 RESID 17 (V): CB 35.404 35.404 35.330 0.074 RESID 17 (V): H 7.969 7.969 8.781 -0.812 RESID 18 (A): N 126.013 126.013 125.029 0.984 RESID 18 (A): HA 4.175 4.175 4.288 -0.113 RESID 18 (A): CA 50.963 50.963 51.999 -1.036 RESID 18 (A): CB 18.922 18.922 19.517 -0.595 RESID 18 (A): H 7.756 7.756 8.287 -0.531 RESID 19 (K): N 119.740 119.740 122.859 -3.119 RESID 19 (K): HA 3.489 3.489 3.958 -0.469 RESID 19 (K): CA 57.772 57.772 57.086 0.686 RESID 19 (K): CB 31.602 31.602 32.390 -0.788 RESID 19 (K): H 7.892 7.892 8.442 -0.550 RESID 20 (G): N 116.706 116.706 113.911 2.795 RESID 20 (G): CA 43.763 43.763 45.876 -2.112 RESID 20 (G): H 8.615 8.615 8.411 0.204 RESID 21 (L): N 123.004 123.004 123.381 -0.377 RESID 21 (L): HA 4.590 4.590 4.651 -0.061 RESID 21 (L): CA 53.365 53.365 53.821 -0.456 RESID 21 (L): CB 40.962 40.962 46.022 -5.060 RESID 21 (L): H 8.013 8.013 7.849 0.164 RESID 22 (Q): N 117.502 117.502 118.227 -0.725 RESID 22 (Q): HA 5.126 5.126 5.053 0.073 RESID 22 (Q): CA 53.669 53.669 54.657 -0.988 RESID 22 (Q): CB 30.914 30.914 31.718 -0.804 RESID 22 (Q): H 8.223 8.223 8.216 0.007 RESID 23 (E): N 118.123 118.123 124.352 -6.229 RESID 23 (E): HA 4.562 4.562 4.798 -0.236 RESID 23 (E): CA 52.867 52.867 54.726 -1.859 RESID 23 (E): CB 32.874 32.874 33.972 -1.098 RESID 23 (E): H 8.188 8.188 8.877 -0.689 RESID 24 (N): N 125.843 125.843 120.573 5.270 RESID 24 (N): HA 4.777 4.777 5.447 -0.670 RESID 24 (N): CA 52.511 52.511 52.492 0.019 RESID 24 (N): CB 39.746 39.746 39.867 -0.121 RESID 24 (N): H 9.391 9.391 8.661 0.730 RESID 25 (F): N 122.822 122.822 120.120 2.702 RESID 25 (F): HA 4.650 4.650 4.832 -0.182 RESID 25 (F): CA 57.123 57.123 56.601 0.522 RESID 25 (F): CB 39.059 39.059 43.564 -4.505 RESID 25 (F): H 8.059 8.059 8.485 -0.426 RESID 26 (K): N 119.114 119.114 120.501 -1.387 RESID 26 (K): HA 5.244 5.244 4.757 0.487 RESID 26 (K): CA 52.976 52.976 56.338 -3.362 RESID 26 (K): CB 34.661 34.661 35.767 -1.106 RESID 26 (K): H 9.255 9.255 8.972 0.283 RESID 27 (A): N 125.586 125.586 129.627 -4.041 RESID 27 (A): HA 5.263 5.263 5.329 -0.066 RESID 27 (A): CA 48.817 48.817 51.061 -2.244 RESID 27 (A): CB 21.160 21.160 22.322 -1.162 RESID 27 (A): H 9.119 9.119 8.568 0.551 RESID 28 (T): N 120.628 120.628 116.729 3.899 RESID 28 (T): HA 4.843 4.843 4.630 0.213 RESID 28 (T): CA 60.566 60.566 60.219 0.347 RESID 28 (T): CB 69.478 69.478 69.036 0.442 RESID 28 (T): H 9.061 9.061 7.930 1.131 RESID 29 (G): N 115.787 115.787 113.129 2.658 RESID 29 (G): CA 44.316 44.316 43.875 0.441 RESID 29 (G): H 9.663 9.663 8.033 1.630 RESID 30 (I): N 123.084 123.084 125.592 -2.508 RESID 30 (I): HA 4.781 4.781 4.091 0.690 RESID 30 (I): CA 59.388 59.388 59.027 0.361 RESID 30 (I): CB 36.883 36.883 36.038 0.845 RESID 30 (I): H 7.914 7.914 8.183 -0.269 RESID 31 (F): N 125.209 125.209 125.171 0.038 RESID 31 (F): HA 5.370 5.370 4.941 0.429 RESID 31 (F): CA 56.487 56.487 55.113 1.374 RESID 31 (F): CB 41.153 41.153 41.468 -0.315 RESID 31 (F): H 8.316 8.316 7.769 0.547 RESID 32 (T): N 113.843 113.843 116.789 -2.946 RESID 32 (T): HA 4.409 4.409 4.146 0.263 RESID 32 (T): CA 64.157 64.157 65.153 -0.996 RESID 32 (T): CB 68.540 68.540 68.744 -0.204 RESID 32 (T): H 9.335 9.335 8.440 0.895 RESID 33 (D): N 118.799 118.799 120.295 -1.496 RESID 33 (D): HA 4.622 4.622 4.701 -0.079 RESID 33 (D): CA 51.963 51.963 53.573 -1.610 RESID 33 (D): CB 38.494 38.494 40.463 -1.969 RESID 33 (D): H 7.689 7.689 8.118 -0.429 RESID 34 (N): N 112.999 112.999 116.314 -3.315 RESID 34 (N): HA 4.350 4.350 4.403 -0.053 RESID 34 (N): CA 54.346 54.346 53.911 0.435 RESID 34 (N): CB 36.490 36.490 36.707 -0.217 RESID 34 (N): H 8.370 8.370 7.697 0.673 RESID 35 (S): N 115.544 115.544 112.385 3.159 RESID 35 (S): HA 4.410 4.410 3.920 0.490 RESID 35 (S): CA 57.882 57.882 59.049 -1.167 RESID 35 (S): CB 63.770 63.770 63.037 0.733 RESID 35 (S): H 7.990 7.990 8.128 -0.138 RESID 36 (N): N 116.055 116.055 122.491 -6.436 RESID 36 (N): CA 50.674 50.674 52.691 -2.017 RESID 36 (N): CB 41.799 41.799 41.905 -0.106 RESID 36 (N): H 8.518 8.518 7.736 0.782 RESID 37 (S): N 113.193 113.193 114.865 -1.672 RESID 37 (S): HA 4.719 4.719 4.487 0.232 RESID 37 (S): CA 56.801 56.801 58.246 -1.446 RESID 37 (S): CB 64.872 64.872 65.163 -0.291 RESID 37 (S): H 8.667 8.667 8.486 0.181 RESID 38 (D): N 123.964 123.964 122.900 1.064 RESID 38 (D): HA 4.982 4.982 4.684 0.298 RESID 38 (D): CA 54.201 54.201 56.050 -1.849 RESID 38 (D): CB 39.929 39.929 40.804 -0.875 RESID 38 (D): H 8.849 8.849 8.518 0.331 RESID 39 (I): N 121.214 121.214 125.501 -4.287 RESID 39 (I): HA 4.876 4.876 4.256 0.620 RESID 39 (I): CA 59.707 59.707 62.556 -2.849 RESID 39 (I): CB 37.086 37.086 39.273 -2.187 RESID 39 (I): H 8.816 8.816 8.122 0.694 RESID 40 (T): N 122.861 122.861 119.710 3.151 RESID 40 (T): HA 4.289 4.289 4.028 0.261 RESID 40 (T): CB 68.527 68.527 68.468 0.059 RESID 40 (T): H 8.679 8.679 8.027 0.652 RESID 41 (D): N 114.076 114.076 118.653 -4.577 RESID 41 (D): HA 3.697 3.697 4.680 -0.983 RESID 41 (D): CA 53.478 53.478 53.585 -0.107 RESID 41 (D): CB 38.718 38.718 40.812 -2.094 RESID 41 (D): H 8.539 8.539 7.957 0.582 RESID 42 (Q): N 117.086 117.086 116.352 0.734 RESID 42 (Q): HA 4.146 4.146 3.982 0.164 RESID 42 (Q): CA 55.536 55.536 57.092 -1.556 RESID 42 (Q): CB 30.216 30.216 28.056 2.160 RESID 42 (Q): H 7.718 7.718 7.794 -0.076 RESID 43 (V): N 109.916 109.916 114.842 -4.926 RESID 43 (V): HA 4.091 4.091 3.763 0.328 RESID 43 (V): CA 58.840 58.840 63.095 -4.255 RESID 43 (V): CB 31.273 31.273 30.265 1.008 RESID 43 (V): H 6.902 6.902 7.883 -0.981 RESID 44 (T): N 116.270 116.270 120.828 -4.558 RESID 44 (T): HA 4.311 4.311 4.297 0.014 RESID 44 (T): CA 61.651 61.651 62.682 -1.031 RESID 44 (T): CB 68.890 68.890 68.255 0.635 RESID 44 (T): H 8.787 8.787 8.047 0.740 RESID 45 (W): N 132.099 132.099 127.368 4.731 RESID 45 (W): HA 5.246 5.246 5.077 0.169 RESID 45 (W): CA 55.387 55.387 56.192 -0.805 RESID 45 (W): CB 30.077 30.077 33.807 -3.730 RESID 45 (W): H 10.351 10.351 8.383 1.968 RESID 46 (D): N 121.897 121.897 122.950 -1.053 RESID 46 (D): HA 4.859 4.859 5.059 -0.200 RESID 46 (D): CA 52.797 52.797 53.581 -0.784 RESID 46 (D): CB 45.075 45.075 45.393 -0.318 RESID 46 (D): H 9.471 9.471 9.233 0.238 RESID 47 (S): N 113.805 113.805 116.399 -2.594 RESID 47 (S): HA 5.044 5.044 4.674 0.370 RESID 47 (S): CA 53.059 53.059 56.725 -3.666 RESID 47 (S): CB 64.880 64.880 64.545 0.335 RESID 47 (S): H 8.502 8.502 8.416 0.086 RESID 48 (S): N 119.614 119.614 118.427 1.187 RESID 48 (S): HA 4.281 4.281 4.378 -0.097 RESID 48 (S): CA 59.404 59.404 59.450 -0.046 RESID 48 (S): CB 62.026 62.026 63.626 -1.600 RESID 48 (S): H 8.518 8.518 8.492 0.026 RESID 49 (N): N 118.260 118.260 118.690 -0.430 RESID 49 (N): HA 4.895 4.895 4.948 -0.053 RESID 49 (N): CA 52.841 52.841 53.241 -0.400 RESID 49 (N): CB 37.720 37.720 38.857 -1.137 RESID 49 (N): H 7.816 7.816 8.564 -0.748 RESID 50 (T): N 119.289 119.289 114.451 4.838 RESID 50 (T): HA 4.567 4.567 4.307 0.260 RESID 50 (T): CA 62.137 62.137 64.029 -1.892 RESID 50 (T): CB 67.100 67.100 69.198 -2.098 RESID 50 (T): H 9.048 9.048 8.352 0.696 RESID 51 (D): N 118.825 118.825 117.450 1.375 RESID 51 (D): HA 4.577 4.577 4.669 -0.092 RESID 51 (D): CA 54.690 54.690 54.657 0.033 RESID 51 (D): CB 39.658 39.658 41.986 -2.328 RESID 51 (D): H 8.251 8.251 8.424 -0.173 RESID 52 (I): N 118.410 118.410 121.470 -3.060 RESID 52 (I): HA 3.926 3.926 4.364 -0.438 RESID 52 (I): CA 61.681 61.681 61.158 0.523 RESID 52 (I): CB 38.896 38.896 39.602 -0.706 RESID 52 (I): H 7.169 7.169 8.268 -1.099 RESID 53 (L): N 120.129 120.129 127.429 -7.300 RESID 53 (L): HA 5.022 5.022 4.742 0.280 RESID 53 (L): CA 53.281 53.281 54.873 -1.592 RESID 53 (L): CB 46.405 46.405 45.140 1.265 RESID 53 (L): H 7.876 7.876 8.503 -0.627 RESID 54 (S): N 122.249 122.249 120.329 1.920 RESID 54 (S): HA 4.954 4.954 4.862 0.092 RESID 54 (S): CA 54.724 54.724 57.424 -2.700 RESID 54 (S): CB 64.417 64.417 64.994 -0.577 RESID 54 (S): H 8.650 8.650 8.889 -0.239 RESID 55 (I): N 123.973 123.973 122.693 1.280 RESID 55 (I): HA 4.902 4.902 4.457 0.445 RESID 55 (I): CA 58.868 58.868 59.093 -0.225 RESID 55 (I): CB 41.418 41.418 38.915 2.503 RESID 55 (I): H 9.081 9.081 8.479 0.602 RESID 56 (S): N 119.541 119.541 122.068 -2.527 RESID 56 (S): HA 4.384 4.384 4.663 -0.279 RESID 56 (S): CA 56.626 56.626 57.274 -0.648 RESID 56 (S): CB 63.106 63.106 64.164 -1.058 RESID 56 (S): H 7.905 7.905 8.467 -0.562 RESID 57 (N): N 124.208 124.208 124.578 -0.370 RESID 57 (N): HA 5.016 5.016 4.895 0.121 RESID 57 (N): CA 52.469 52.469 53.056 -0.587 RESID 57 (N): CB 40.090 40.090 40.553 -0.463 RESID 57 (N): H 8.945 8.945 8.961 -0.016 RESID 58 (A): N 124.301 124.301 122.242 2.059 RESID 58 (A): HA 4.134 4.134 4.562 -0.428 RESID 58 (A): CA 51.287 51.287 52.670 -1.383 RESID 58 (A): CB 18.354 18.354 19.529 -1.175 RESID 58 (A): H 8.150 8.150 7.841 0.309 RESID 59 (S): N 113.293 113.293 114.932 -1.639 RESID 59 (S): HA 4.706 4.706 4.302 0.404 RESID 59 (S): CA 60.003 60.003 60.842 -0.839 RESID 59 (S): CB 62.574 62.574 63.271 -0.697 RESID 59 (S): H 8.377 8.377 8.280 0.097 RESID 60 (D): N 116.272 116.272 115.061 1.211 RESID 60 (D): HA 4.671 4.671 4.812 -0.141 RESID 60 (D): CA 52.759 52.759 53.464 -0.705 RESID 60 (D): CB 39.712 39.712 41.780 -2.068 RESID 60 (D): H 8.310 8.310 7.924 0.386 RESID 61 (S): N 112.651 112.651 115.345 -2.694 RESID 61 (S): HA 4.630 4.630 4.459 0.171 RESID 61 (S): CA 56.180 56.180 60.668 -4.488 RESID 61 (S): CB 61.843 61.843 63.704 -1.861 RESID 61 (S): H 7.588 7.588 8.623 -1.035 RESID 62 (H): N 119.790 119.790 118.513 1.277 RESID 62 (H): HA 4.046 4.046 4.741 -0.695 RESID 62 (H): CA 56.919 56.919 55.707 1.212 RESID 62 (H): CB 27.524 27.524 30.001 -2.477 RESID 62 (H): H 8.030 8.030 8.157 -0.127 RESID 63 (G): N 113.297 113.297 106.926 6.371 RESID 63 (G): CA 43.653 43.653 43.920 -0.267 RESID 63 (G): H 8.733 8.733 8.063 0.670 RESID 64 (L): N 120.663 120.663 122.608 -1.945 RESID 64 (L): HA 4.386 4.386 5.326 -0.940 RESID 64 (L): CA 54.893 54.893 53.325 1.568 RESID 64 (L): CB 41.463 41.463 41.777 -0.314 RESID 64 (L): H 7.680 7.680 8.482 -0.802 RESID 65 (A): N 108.347 108.347 127.865 -19.518 RESID 65 (A): HA 5.402 5.402 4.683 0.719 RESID 65 (A): CA 49.267 49.267 50.273 -1.006 RESID 65 (A): CB 21.555 21.555 20.731 0.824 RESID 65 (A): H 9.874 9.874 8.844 1.030 RESID 66 (S): N 115.950 115.950 119.849 -3.899 RESID 66 (S): HA 4.906 4.906 5.340 -0.434 RESID 66 (S): CA 56.645 56.645 57.374 -0.729 RESID 66 (S): CB 63.823 63.823 66.339 -2.516 RESID 66 (S): H 8.938 8.938 8.888 0.050 RESID 67 (T): N 113.595 113.595 118.857 -5.262 RESID 67 (T): HA 4.649 4.649 4.872 -0.223 RESID 67 (T): CA 59.216 59.216 60.855 -1.639 RESID 67 (T): CB 69.006 69.006 70.228 -1.222 RESID 67 (T): H 8.257 8.257 8.411 -0.154 RESID 68 (L): N 124.152 124.152 128.549 -4.397 RESID 68 (L): HA 4.362 4.362 4.722 -0.360 RESID 68 (L): CA 55.112 55.112 53.782 1.329 RESID 68 (L): CB 42.915 42.915 41.161 1.754 RESID 68 (L): H 8.616 8.616 8.255 0.361 RESID 69 (N): N 115.820 115.820 117.555 -1.735 RESID 69 (N): HA 4.660 4.660 4.813 -0.153 RESID 69 (N): CA 51.456 51.456 51.170 0.286 RESID 69 (N): CB 42.306 42.306 40.667 1.639 RESID 69 (N): H 7.965 7.965 7.495 0.470 RESID 70 (Q): N 114.562 114.562 118.773 -4.211 RESID 70 (Q): HA 3.926 3.926 4.430 -0.504 RESID 70 (Q): CA 55.237 55.237 55.770 -0.534 RESID 70 (Q): CB 29.006 29.006 28.628 0.378 RESID 70 (Q): H 8.287 8.287 8.562 -0.275 RESID 71 (G): N 108.005 108.005 110.863 -2.858 RESID 71 (G): CA 43.686 43.686 45.573 -1.887 RESID 71 (G): H 8.520 8.520 8.030 0.490 RESID 72 (N): N 117.787 117.787 120.419 -2.632 RESID 72 (N): HA 5.473 5.473 5.110 0.363 RESID 72 (N): CA 51.691 51.691 52.325 -0.633 RESID 72 (N): CB 39.896 39.896 42.124 -2.228 RESID 72 (N): H 8.420 8.420 8.396 0.024 RESID 73 (V): N 115.846 115.846 114.241 1.605 RESID 73 (V): HA 4.527 4.527 4.555 -0.028 RESID 73 (V): CA 58.975 58.975 59.970 -0.995 RESID 73 (V): CB 35.179 35.179 35.722 -0.543 RESID 73 (V): H 8.990 8.990 9.192 -0.202 RESID 74 (K): N 123.195 123.195 125.437 -2.242 RESID 74 (K): HA 5.154 5.154 4.558 0.596 RESID 74 (K): CA 53.881 53.881 55.152 -1.271 RESID 74 (K): CB 33.597 33.597 32.882 0.716 RESID 74 (K): H 8.715 8.715 8.443 0.272 RESID 75 (V): N 129.521 129.521 127.461 2.060 RESID 75 (V): HA 4.543 4.543 4.623 -0.080 RESID 75 (V): CA 60.816 60.816 61.171 -0.355 RESID 75 (V): CB 32.483 32.483 33.847 -1.364 RESID 75 (V): H 8.975 8.975 8.310 0.665 RESID 76 (T): N 120.544 120.544 120.367 0.177 RESID 76 (T): HA 5.067 5.067 4.772 0.295 RESID 76 (T): CA 59.783 59.783 60.754 -0.971 RESID 76 (T): CB 70.733 70.733 71.896 -1.163 RESID 76 (T): H 8.650 8.650 8.637 0.013 RESID 77 (A): N 126.453 126.453 125.111 1.342 RESID 77 (A): HA 4.380 4.380 4.888 -0.508 RESID 77 (A): CA 48.430 48.430 50.159 -1.729 RESID 77 (A): CB 20.544 20.544 21.579 -1.036 RESID 77 (A): H 8.674 8.674 8.228 0.446 RESID 78 (S): N 113.566 113.566 113.652 -0.086 RESID 78 (S): HA 5.377 5.377 4.675 0.702 RESID 78 (S): CA 56.077 56.077 58.286 -2.209 RESID 78 (S): CB 65.730 65.730 66.695 -0.965 RESID 78 (S): H 8.116 8.116 8.516 -0.400 RESID 79 (I): N 121.070 121.070 124.351 -3.281 RESID 79 (I): HA 4.148 4.148 4.484 -0.336 RESID 79 (I): CA 61.124 61.124 59.246 1.878 RESID 79 (I): CB 38.809 38.809 39.987 -1.179 RESID 79 (I): H 8.446 8.446 7.682 0.764 RESID 80 (G): N 117.155 117.155 115.995 1.160 RESID 80 (G): CA 46.006 46.006 46.477 -0.471 RESID 80 (G): H 8.899 8.899 8.577 0.322 RESID 81 (G): N 110.715 110.715 111.795 -1.080 RESID 81 (G): CA 44.378 44.378 45.095 -0.717 RESID 81 (G): H 8.742 8.742 8.387 0.355 RESID 82 (I): N 124.113 124.113 119.998 4.115 RESID 82 (I): HA 4.202 4.202 4.222 -0.020 RESID 82 (I): CA 59.033 59.033 60.971 -1.938 RESID 82 (I): CB 36.777 36.777 38.950 -2.173 RESID 82 (I): H 8.188 8.188 7.921 0.267 RESID 83 (Q): N 122.453 122.453 120.478 1.975 RESID 83 (Q): HA 5.396 5.396 4.479 0.917 RESID 83 (Q): CA 53.020 53.020 54.436 -1.416 RESID 83 (Q): CB 32.515 32.515 32.461 0.054 RESID 83 (Q): H 8.423 8.423 8.190 0.233 RESID 84 (G): N 111.436 111.436 107.668 3.768 RESID 84 (G): CA 43.698 43.698 44.368 -0.670 RESID 84 (G): H 8.931 8.931 8.238 0.693 RESID 85 (S): N 113.877 113.877 114.303 -0.426 RESID 85 (S): HA 5.843 5.843 4.888 0.955 RESID 85 (S): CA 56.264 56.264 57.390 -1.126 RESID 85 (S): CB 66.946 66.946 65.912 1.034 RESID 85 (S): H 8.710 8.710 8.216 0.494 RESID 86 (T): N 115.389 115.389 116.167 -0.778 RESID 86 (T): HA 4.772 4.772 4.826 -0.054 RESID 86 (T): CA 60.313 60.313 61.104 -0.791 RESID 86 (T): CB 69.852 69.852 71.087 -1.235 RESID 86 (T): H 8.854 8.854 8.909 -0.055 RESID 87 (D): N 124.622 124.622 124.629 -0.007 RESID 87 (D): HA 5.438 5.438 5.020 0.418 RESID 87 (D): CA 53.796 53.796 53.879 -0.083 RESID 87 (D): CB 42.010 42.010 43.248 -1.238 RESID 87 (D): H 7.953 7.953 8.558 -0.605 RESID 88 (F): N 123.577 123.577 125.107 -1.530 RESID 88 (F): HA 4.933 4.933 5.207 -0.274 RESID 88 (F): CA 56.968 56.968 56.087 0.881 RESID 88 (F): CB 42.884 42.884 42.201 0.683 RESID 88 (F): H 9.094 9.094 8.555 0.539 RESID 89 (K): N 126.966 126.966 126.110 0.856 RESID 89 (K): HA 5.037 5.037 4.777 0.260 RESID 89 (K): CA 53.889 53.889 55.350 -1.461 RESID 89 (K): CB 34.669 34.669 35.920 -1.251 RESID 89 (K): H 7.269 7.269 8.260 -0.991 RESID 90 (V): N 126.146 126.146 127.840 -1.694 RESID 90 (V): HA 5.008 5.008 5.277 -0.269 RESID 90 (V): CA 59.547 59.547 59.242 0.305 RESID 90 (V): CB 30.948 30.948 34.487 -3.539 RESID 90 (V): H 9.086 9.086 8.695 0.391 RESID 91 (T): N 120.506 120.506 119.991 0.515 RESID 91 (T): HA 4.568 4.568 4.719 -0.151 RESID 91 (T): CA 59.348 59.348 60.252 -0.904 RESID 91 (T): CB 68.970 68.970 71.585 -2.615 RESID 91 (T): H 8.757 8.757 7.910 0.847 N HA C CA CB H RESID 3 (A): 3.231 0.106 ----- -1.224 0.720 0.121 RESID 4 (A): 3.019 0.458 ----- -1.567 0.834 0.214 RESID 5 (L): -1.093 -0.584 ----- -1.589 -0.701 0.005 RESID 6 (V): 7.225 -0.297 ----- -0.117 -0.833 0.300 RESID 7 (S): -0.552 -0.332 ----- -1.723 -0.852 -0.251 RESID 8 (I): -1.066 0.140 ----- -1.681 -1.033 -0.083 RESID 9 (S): 1.092 0.076 ----- -2.247 -0.155 0.759 RESID 10 (V): 1.451 0.770 ----- -0.566 0.088 0.307 RESID 11 (S): -2.976 ----- ----- ----- 1.545 0.665 RESID 12 (P): ----- -0.336 ----- -1.851 1.626 ----- RESID 13 (T): 1.710 0.209 ----- 0.172 -0.089 0.157 RESID 14 (N): -1.086 -0.615 ----- 0.288 -2.057 -0.279 RESID 15 (S): -3.341 -0.159 ----- -1.502 -0.547 0.749 RESID 16 (T): 0.056 0.220 ----- -1.915 -0.302 -0.196 RESID 17 (V): 6.098 -0.149 ----- 0.193 0.074 -0.812 RESID 18 (A): 0.984 -0.113 ----- -1.036 -0.595 -0.531 RESID 19 (K): -3.119 -0.469 ----- 0.686 -0.788 -0.550 RESID 20 (G): 2.795 ----- ----- -2.112 ----- 0.204 RESID 21 (L): -0.377 -0.061 ----- -0.456 -5.060 0.164 RESID 22 (Q): -0.725 0.073 ----- -0.988 -0.804 0.007 RESID 23 (E): -6.229 -0.236 ----- -1.859 -1.098 -0.689 RESID 24 (N): 5.270 -0.670 ----- 0.019 -0.121 0.730 RESID 25 (F): 2.702 -0.182 ----- 0.522 -4.505 -0.426 RESID 26 (K): -1.387 0.487 ----- -3.362 -1.106 0.283 RESID 27 (A): -4.041 -0.066 ----- -2.244 -1.162 0.551 RESID 28 (T): 3.899 0.213 ----- 0.347 0.442 1.131 RESID 29 (G): 2.658 ----- ----- 0.441 ----- 1.630 RESID 30 (I): -2.508 0.690 ----- 0.361 0.845 -0.269 RESID 31 (F): 0.038 0.429 ----- 1.374 -0.315 0.547 RESID 32 (T): -2.946 0.263 ----- -0.996 -0.204 0.895 RESID 33 (D): -1.496 -0.079 ----- -1.610 -1.969 -0.429 RESID 34 (N): -3.315 -0.053 ----- 0.435 -0.217 0.673 RESID 35 (S): 3.159 0.490 ----- -1.167 0.733 -0.138 RESID 36 (N): -6.436 ----- ----- -2.017 -0.106 0.782 RESID 37 (S): -1.672 0.232 ----- -1.446 -0.291 0.181 RESID 38 (D): 1.064 0.298 ----- -1.849 -0.875 0.331 RESID 39 (I): -4.287 0.620 ----- -2.849 -2.187 0.694 RESID 40 (T): 3.151 0.261 ----- ----- 0.059 0.652 RESID 41 (D): -4.577 -0.983 ----- -0.107 -2.094 0.582 RESID 42 (Q): 0.734 0.164 ----- -1.556 2.160 -0.076 RESID 43 (V): -4.926 0.328 ----- -4.255 1.008 -0.981 RESID 44 (T): -4.558 0.014 ----- -1.031 0.635 0.740 RESID 45 (W): 4.731 0.169 ----- -0.805 -3.730 1.968 RESID 46 (D): -1.053 -0.200 ----- -0.784 -0.318 0.238 RESID 47 (S): -2.594 0.370 ----- -3.666 0.335 0.086 RESID 48 (S): 1.187 -0.097 ----- -0.046 -1.600 0.026 RESID 49 (N): -0.430 -0.053 ----- -0.400 -1.137 -0.748 RESID 50 (T): 4.838 0.260 ----- -1.892 -2.098 0.696 RESID 51 (D): 1.375 -0.092 ----- 0.033 -2.328 -0.173 RESID 52 (I): -3.060 -0.438 ----- 0.523 -0.706 -1.099 RESID 53 (L): -7.300 0.280 ----- -1.592 1.265 -0.627 RESID 54 (S): 1.920 0.092 ----- -2.700 -0.577 -0.239 RESID 55 (I): 1.280 0.445 ----- -0.225 2.503 0.602 RESID 56 (S): -2.527 -0.279 ----- -0.648 -1.058 -0.562 RESID 57 (N): -0.370 0.121 ----- -0.587 -0.463 -0.016 RESID 58 (A): 2.059 -0.428 ----- -1.383 -1.175 0.309 RESID 59 (S): -1.639 0.404 ----- -0.839 -0.697 0.097 RESID 60 (D): 1.211 -0.141 ----- -0.705 -2.068 0.386 RESID 61 (S): -2.694 0.171 ----- -4.488 -1.861 -1.035 RESID 62 (H): 1.277 -0.695 ----- 1.212 -2.477 -0.127 RESID 63 (G): 6.371 ----- ----- -0.267 ----- 0.670 RESID 64 (L): -1.945 -0.940 ----- 1.568 -0.314 -0.802 RESID 65 (A): -19.518 0.719 ----- -1.006 0.824 1.030 RESID 66 (S): -3.899 -0.434 ----- -0.729 -2.516 0.050 RESID 67 (T): -5.262 -0.223 ----- -1.639 -1.222 -0.154 RESID 68 (L): -4.397 -0.360 ----- 1.329 1.754 0.361 RESID 69 (N): -1.735 -0.153 ----- 0.286 1.639 0.470 RESID 70 (Q): -4.211 -0.504 ----- -0.534 0.378 -0.275 RESID 71 (G): -2.858 ----- ----- -1.887 ----- 0.490 RESID 72 (N): -2.632 0.363 ----- -0.633 -2.228 0.024 RESID 73 (V): 1.605 -0.028 ----- -0.995 -0.543 -0.202 RESID 74 (K): -2.242 0.596 ----- -1.271 0.716 0.272 RESID 75 (V): 2.060 -0.080 ----- -0.355 -1.364 0.665 RESID 76 (T): 0.177 0.295 ----- -0.971 -1.163 0.013 RESID 77 (A): 1.342 -0.508 ----- -1.729 -1.036 0.446 RESID 78 (S): -0.086 0.702 ----- -2.209 -0.965 -0.400 RESID 79 (I): -3.281 -0.336 ----- 1.878 -1.179 0.764 RESID 80 (G): 1.160 ----- ----- -0.471 ----- 0.322 RESID 81 (G): -1.080 ----- ----- -0.717 ----- 0.355 RESID 82 (I): 4.115 -0.020 ----- -1.938 -2.173 0.267 RESID 83 (Q): 1.975 0.917 ----- -1.416 0.054 0.233 RESID 84 (G): 3.768 ----- ----- -0.670 ----- 0.693 RESID 85 (S): -0.426 0.955 ----- -1.126 1.034 0.494 RESID 86 (T): -0.778 -0.054 ----- -0.791 -1.235 -0.055 RESID 87 (D): -0.007 0.418 ----- -0.083 -1.238 -0.605 RESID 88 (F): -1.530 -0.274 ----- 0.881 0.683 0.539 RESID 89 (K): 0.856 0.260 ----- -1.461 -1.251 -0.991 RESID 90 (V): -1.694 -0.269 ----- 0.305 -3.539 0.391 RESID 91 (T): 0.515 -0.151 ----- -0.904 -2.615 0.847 DATA CS_STAT_INFO N RMS: 3.681 ppm Count: 88 Average Difference: 0.543 +/- 3.661 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 94 Average Difference: -0.012 +/- 0.440 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: 1.506 ppm Count: 88 Average Difference: 0.916 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 83 Average Difference: 0.671 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 88 Average Difference: -0.160 +/- 0.573 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.684 -0.413 RESID 2 (P): CA 61.221 61.221 62.717 -1.496 RESID 2 (P): CB 31.416 31.416 32.997 -1.581 RESID 3 (A): N 123.801 123.801 121.969 1.832 RESID 3 (A): HA 4.206 4.206 4.279 -0.073 RESID 3 (A): CA 51.395 51.395 51.660 -0.265 RESID 3 (A): CB 18.840 18.840 20.441 -1.601 RESID 3 (A): H 8.647 8.647 8.179 0.468 RESID 4 (A): N 124.058 124.058 126.168 -2.110 RESID 4 (A): HA 4.679 4.679 4.492 0.187 RESID 4 (A): CA 50.022 50.022 52.469 -2.447 RESID 4 (A): CB 19.897 19.897 18.537 1.360 RESID 4 (A): H 8.239 8.239 8.666 -0.427 RESID 5 (L): N 124.019 124.019 126.418 -2.399 RESID 5 (L): HA 3.372 3.372 4.523 -1.151 RESID 5 (L): CA 55.008 55.008 54.711 0.297 RESID 5 (L): CB 41.242 41.242 43.005 -1.763 RESID 5 (L): H 8.560 8.560 8.754 -0.194 RESID 6 (V): N 123.358 123.358 114.557 8.801 RESID 6 (V): HA 4.101 4.101 4.018 0.083 RESID 6 (V): CA 62.340 62.340 63.328 -0.988 RESID 6 (V): CB 32.948 32.948 29.069 3.880 RESID 6 (V): H 9.119 9.119 8.004 1.115 RESID 7 (S): N 112.139 112.139 117.331 -5.192 RESID 7 (S): HA 4.445 4.445 4.655 -0.210 RESID 7 (S): CA 56.349 56.349 58.960 -2.611 RESID 7 (S): CB 64.361 64.361 63.170 1.191 RESID 7 (S): H 7.680 7.680 7.796 -0.116 RESID 8 (I): N 118.677 118.677 122.197 -3.520 RESID 8 (I): HA 4.681 4.681 5.122 -0.441 RESID 8 (I): CA 59.146 59.146 59.162 -0.016 RESID 8 (I): CB 41.674 41.674 41.839 -0.165 RESID 8 (I): H 8.354 8.354 7.716 0.638 RESID 9 (S): N 121.319 121.319 119.480 1.839 RESID 9 (S): HA 4.859 4.859 4.777 0.082 RESID 9 (S): CA 55.381 55.381 57.037 -1.656 RESID 9 (S): CB 64.243 64.243 64.187 0.056 RESID 9 (S): H 9.028 9.028 8.252 0.776 RESID 10 (V): N 127.508 127.508 126.595 0.913 RESID 10 (V): HA 5.051 5.051 4.753 0.298 RESID 10 (V): CA 60.912 60.912 60.793 0.119 RESID 10 (V): CB 33.387 33.387 32.929 0.458 RESID 10 (V): H 8.911 8.911 8.496 0.415 RESID 11 (S): N 121.861 121.861 124.224 -2.363 RESID 11 (S): CB 64.373 64.373 62.810 1.562 RESID 11 (S): H 9.205 9.205 8.625 0.580 RESID 12 (P): HA 4.710 4.710 4.663 0.047 RESID 12 (P): CA 60.899 60.899 62.557 -1.658 RESID 12 (P): CB 34.089 34.089 32.485 1.604 RESID 13 (T): N 116.138 116.138 117.041 -0.903 RESID 13 (T): HA 4.766 4.766 4.444 0.322 RESID 13 (T): CA 60.153 60.153 61.686 -1.533 RESID 13 (T): CB 69.426 69.426 69.866 -0.440 RESID 13 (T): H 8.679 8.679 8.201 0.478 RESID 14 (N): N 124.457 124.457 126.132 -1.675 RESID 14 (N): HA 4.697 4.697 4.929 -0.232 RESID 14 (N): CA 53.128 53.128 53.715 -0.587 RESID 14 (N): CB 36.593 36.593 39.295 -2.702 RESID 14 (N): H 8.710 8.710 8.760 -0.050 RESID 15 (S): N 113.672 113.672 117.156 -3.484 RESID 15 (S): HA 4.651 4.651 4.529 0.122 RESID 15 (S): CA 55.644 55.644 57.528 -1.884 RESID 15 (S): CB 63.953 63.953 64.464 -0.511 RESID 15 (S): H 9.127 9.127 8.127 1.000 RESID 16 (T): N 113.578 113.578 114.032 -0.454 RESID 16 (T): HA 4.975 4.975 4.639 0.336 RESID 16 (T): CA 58.445 58.445 61.024 -2.579 RESID 16 (T): CB 70.534 70.534 70.316 0.218 RESID 16 (T): H 7.962 7.962 8.179 -0.217 RESID 17 (V): N 121.480 121.480 121.215 0.265 RESID 17 (V): HA 4.322 4.322 4.390 -0.068 RESID 17 (V): CA 59.937 59.937 60.379 -0.442 RESID 17 (V): CB 35.404 35.404 35.146 0.258 RESID 17 (V): H 7.969 7.969 8.769 -0.800 RESID 18 (A): N 126.013 126.013 127.226 -1.213 RESID 18 (A): HA 4.175 4.175 4.422 -0.247 RESID 18 (A): CA 50.963 50.963 51.958 -0.995 RESID 18 (A): CB 18.922 18.922 19.610 -0.688 RESID 18 (A): H 7.756 7.756 8.324 -0.568 RESID 19 (K): N 119.740 119.740 122.898 -3.158 RESID 19 (K): HA 3.489 3.489 3.936 -0.447 RESID 19 (K): CA 57.772 57.772 57.245 0.527 RESID 19 (K): CB 31.602 31.602 32.801 -1.199 RESID 19 (K): H 7.892 7.892 8.525 -0.633 RESID 20 (G): N 116.706 116.706 113.973 2.733 RESID 20 (G): CA 43.763 43.763 45.214 -1.451 RESID 20 (G): H 8.615 8.615 8.629 -0.014 RESID 21 (L): N 123.004 123.004 123.472 -0.468 RESID 21 (L): HA 4.590 4.590 4.590 -0.000 RESID 21 (L): CA 53.365 53.365 54.032 -0.667 RESID 21 (L): CB 40.962 40.962 46.690 -5.728 RESID 21 (L): H 8.013 8.013 7.850 0.163 RESID 22 (Q): N 117.502 117.502 119.055 -1.553 RESID 22 (Q): HA 5.126 5.126 5.180 -0.054 RESID 22 (Q): CA 53.669 53.669 54.450 -0.781 RESID 22 (Q): CB 30.914 30.914 31.346 -0.432 RESID 22 (Q): H 8.223 8.223 8.504 -0.281 RESID 23 (E): N 118.123 118.123 123.091 -4.968 RESID 23 (E): HA 4.562 4.562 4.633 -0.071 RESID 23 (E): CA 52.867 52.867 55.391 -2.524 RESID 23 (E): CB 32.874 32.874 32.876 -0.002 RESID 23 (E): H 8.188 8.188 8.591 -0.404 RESID 24 (N): N 125.843 125.843 124.273 1.570 RESID 24 (N): HA 4.777 4.777 4.604 0.173 RESID 24 (N): CA 52.511 52.511 53.005 -0.494 RESID 24 (N): CB 39.746 39.746 38.906 0.840 RESID 24 (N): H 9.391 9.391 8.493 0.898 RESID 25 (F): N 122.822 122.822 117.897 4.925 RESID 25 (F): HA 4.650 4.650 4.433 0.217 RESID 25 (F): CA 57.123 57.123 56.326 0.797 RESID 25 (F): CB 39.059 39.059 40.427 -1.368 RESID 25 (F): H 8.059 8.059 7.800 0.259 RESID 26 (K): N 119.114 119.114 120.618 -1.504 RESID 26 (K): HA 5.244 5.244 4.555 0.689 RESID 26 (K): CA 52.976 52.976 55.847 -2.871 RESID 26 (K): CB 34.661 34.661 35.519 -0.858 RESID 26 (K): H 9.255 9.255 8.599 0.656 RESID 27 (A): N 125.586 125.586 128.077 -2.491 RESID 27 (A): HA 5.263 5.263 4.969 0.294 RESID 27 (A): CA 48.817 48.817 51.147 -2.330 RESID 27 (A): CB 21.160 21.160 22.314 -1.154 RESID 27 (A): H 9.119 9.119 8.632 0.487 RESID 28 (T): N 120.628 120.628 116.135 4.493 RESID 28 (T): HA 4.843 4.843 4.653 0.190 RESID 28 (T): CA 60.566 60.566 61.009 -0.443 RESID 28 (T): CB 69.478 69.478 70.334 -0.856 RESID 28 (T): H 9.061 9.061 7.958 1.103 RESID 29 (G): N 115.787 115.787 111.689 4.098 RESID 29 (G): CA 44.316 44.316 43.984 0.332 RESID 29 (G): H 9.663 9.663 8.515 1.148 RESID 30 (I): N 123.084 123.084 125.257 -2.173 RESID 30 (I): HA 4.781 4.781 4.078 0.703 RESID 30 (I): CA 59.388 59.388 60.197 -0.809 RESID 30 (I): CB 36.883 36.883 39.516 -2.633 RESID 30 (I): H 7.914 7.914 7.471 0.443 RESID 31 (F): N 125.209 125.209 124.438 0.771 RESID 31 (F): HA 5.370 5.370 4.995 0.375 RESID 31 (F): CA 56.487 56.487 55.192 1.295 RESID 31 (F): CB 41.153 41.153 41.113 0.040 RESID 31 (F): H 8.316 8.316 8.369 -0.053 RESID 32 (T): N 113.843 113.843 118.414 -4.571 RESID 32 (T): HA 4.409 4.409 4.159 0.250 RESID 32 (T): CA 64.157 64.157 65.628 -1.471 RESID 32 (T): CB 68.540 68.540 68.735 -0.195 RESID 32 (T): H 9.335 9.335 8.750 0.585 RESID 33 (D): N 118.799 118.799 120.178 -1.379 RESID 33 (D): HA 4.622 4.622 4.653 -0.031 RESID 33 (D): CA 51.963 51.963 53.621 -1.658 RESID 33 (D): CB 38.494 38.494 40.813 -2.319 RESID 33 (D): H 7.689 7.689 8.461 -0.772 RESID 34 (N): N 112.999 112.999 113.826 -0.827 RESID 34 (N): HA 4.350 4.350 4.353 -0.003 RESID 34 (N): CA 54.346 54.346 54.329 0.017 RESID 34 (N): CB 36.490 36.490 36.964 -0.473 RESID 34 (N): H 8.370 8.370 7.985 0.385 RESID 35 (S): N 115.544 115.544 114.330 1.214 RESID 35 (S): HA 4.410 4.410 4.645 -0.235 RESID 35 (S): CA 57.882 57.882 57.296 0.586 RESID 35 (S): CB 63.770 63.770 63.128 0.642 RESID 35 (S): H 7.990 7.990 8.285 -0.295 RESID 36 (N): N 116.055 116.055 120.318 -4.263 RESID 36 (N): CA 50.674 50.674 52.440 -1.766 RESID 36 (N): CB 41.799 41.799 40.424 1.375 RESID 36 (N): H 8.518 8.518 8.113 0.405 RESID 37 (S): N 113.193 113.193 114.376 -1.183 RESID 37 (S): HA 4.719 4.719 4.551 0.168 RESID 37 (S): CA 56.801 56.801 57.511 -0.710 RESID 37 (S): CB 64.872 64.872 65.172 -0.300 RESID 37 (S): H 8.667 8.667 8.450 0.217 RESID 38 (D): N 123.964 123.964 125.176 -1.212 RESID 38 (D): HA 4.982 4.982 4.592 0.390 RESID 38 (D): CA 54.201 54.201 55.316 -1.115 RESID 38 (D): CB 39.929 39.929 40.119 -0.190 RESID 38 (D): H 8.849 8.849 8.788 0.061 RESID 39 (I): N 121.214 121.214 120.810 0.404 RESID 39 (I): HA 4.876 4.876 3.788 1.088 RESID 39 (I): CA 59.707 59.707 61.623 -1.915 RESID 39 (I): CB 37.086 37.086 34.845 2.241 RESID 39 (I): H 8.816 8.816 8.696 0.120 RESID 40 (T): N 122.861 122.861 116.595 6.266 RESID 40 (T): HA 4.289 4.289 4.089 0.200 RESID 40 (T): CB 68.527 68.527 68.863 -0.336 RESID 40 (T): H 8.679 8.679 7.984 0.695 RESID 41 (D): N 114.076 114.076 119.321 -5.245 RESID 41 (D): HA 3.697 3.697 4.717 -1.020 RESID 41 (D): CA 53.478 53.478 53.846 -0.368 RESID 41 (D): CB 38.718 38.718 40.899 -2.181 RESID 41 (D): H 8.539 8.539 8.348 0.191 RESID 42 (Q): N 117.086 117.086 118.789 -1.703 RESID 42 (Q): HA 4.146 4.146 3.995 0.151 RESID 42 (Q): CA 55.536 55.536 56.234 -0.698 RESID 42 (Q): CB 30.216 30.216 27.317 2.898 RESID 42 (Q): H 7.718 7.718 7.748 -0.030 RESID 43 (V): N 109.916 109.916 122.585 -12.669 RESID 43 (V): HA 4.091 4.091 3.659 0.432 RESID 43 (V): CA 58.840 58.840 64.002 -5.162 RESID 43 (V): CB 31.273 31.273 31.286 -0.013 RESID 43 (V): H 6.902 6.902 8.335 -1.433 RESID 44 (T): N 116.270 116.270 123.478 -7.208 RESID 44 (T): HA 4.311 4.311 4.339 -0.028 RESID 44 (T): CA 61.651 61.651 61.981 -0.330 RESID 44 (T): CB 68.890 68.890 68.462 0.428 RESID 44 (T): H 8.787 8.787 8.065 0.722 RESID 45 (W): N 132.099 132.099 126.549 5.550 RESID 45 (W): HA 5.246 5.246 4.875 0.371 RESID 45 (W): CA 55.387 55.387 56.147 -0.760 RESID 45 (W): CB 30.077 30.077 31.830 -1.753 RESID 45 (W): H 10.351 10.351 8.236 2.115 RESID 46 (D): N 121.897 121.897 120.394 1.503 RESID 46 (D): HA 4.859 4.859 4.958 -0.099 RESID 46 (D): CA 52.797 52.797 53.643 -0.846 RESID 46 (D): CB 45.075 45.075 44.920 0.155 RESID 46 (D): H 9.471 9.471 8.410 1.061 RESID 47 (S): N 113.805 113.805 118.191 -4.386 RESID 47 (S): HA 5.044 5.044 4.719 0.325 RESID 47 (S): CA 53.059 53.059 56.692 -3.633 RESID 47 (S): CB 64.880 64.880 65.240 -0.360 RESID 47 (S): H 8.502 8.502 8.365 0.137 RESID 48 (S): N 119.614 119.614 116.733 2.881 RESID 48 (S): HA 4.281 4.281 4.351 -0.070 RESID 48 (S): CA 59.404 59.404 59.365 0.038 RESID 48 (S): CB 62.026 62.026 63.742 -1.716 RESID 48 (S): H 8.518 8.518 8.453 0.065 RESID 49 (N): N 118.260 118.260 119.760 -1.500 RESID 49 (N): HA 4.895 4.895 4.827 0.068 RESID 49 (N): CA 52.841 52.841 53.110 -0.269 RESID 49 (N): CB 37.720 37.720 38.623 -0.903 RESID 49 (N): H 7.816 7.816 8.517 -0.701 RESID 50 (T): N 119.289 119.289 118.641 0.648 RESID 50 (T): HA 4.567 4.567 4.577 -0.010 RESID 50 (T): CA 62.137 62.137 62.910 -0.773 RESID 50 (T): CB 67.100 67.100 69.338 -2.238 RESID 50 (T): H 9.048 9.048 7.959 1.089 RESID 51 (D): N 118.825 118.825 119.580 -0.755 RESID 51 (D): HA 4.577 4.577 4.806 -0.229 RESID 51 (D): CA 54.690 54.690 53.955 0.735 RESID 51 (D): CB 39.658 39.658 42.750 -3.092 RESID 51 (D): H 8.251 8.251 8.242 0.009 RESID 52 (I): N 118.410 118.410 118.881 -0.471 RESID 52 (I): HA 3.926 3.926 4.286 -0.360 RESID 52 (I): CA 61.681 61.681 61.770 -0.089 RESID 52 (I): CB 38.896 38.896 39.401 -0.505 RESID 52 (I): H 7.169 7.169 7.650 -0.481 RESID 53 (L): N 120.129 120.129 128.623 -8.494 RESID 53 (L): HA 5.022 5.022 4.800 0.222 RESID 53 (L): CA 53.281 53.281 54.570 -1.289 RESID 53 (L): CB 46.405 46.405 44.808 1.597 RESID 53 (L): H 7.876 7.876 8.055 -0.179 RESID 54 (S): N 122.249 122.249 119.112 3.137 RESID 54 (S): HA 4.954 4.954 4.832 0.122 RESID 54 (S): CA 54.724 54.724 56.967 -2.243 RESID 54 (S): CB 64.417 64.417 66.068 -1.651 RESID 54 (S): H 8.650 8.650 8.881 -0.231 RESID 55 (I): N 123.973 123.973 124.481 -0.508 RESID 55 (I): HA 4.902 4.902 4.271 0.631 RESID 55 (I): CA 58.868 58.868 60.629 -1.761 RESID 55 (I): CB 41.418 41.418 40.715 0.703 RESID 55 (I): H 9.081 9.081 8.450 0.631 RESID 56 (S): N 119.541 119.541 124.036 -4.495 RESID 56 (S): HA 4.384 4.384 4.683 -0.299 RESID 56 (S): CA 56.626 56.626 58.015 -1.389 RESID 56 (S): CB 63.106 63.106 63.352 -0.246 RESID 56 (S): H 7.905 7.905 8.440 -0.535 RESID 57 (N): N 124.208 124.208 121.385 2.823 RESID 57 (N): HA 5.016 5.016 5.225 -0.209 RESID 57 (N): CA 52.469 52.469 53.219 -0.750 RESID 57 (N): CB 40.090 40.090 40.843 -0.753 RESID 57 (N): H 8.945 8.945 8.653 0.292 RESID 58 (A): N 124.301 124.301 124.487 -0.186 RESID 58 (A): HA 4.134 4.134 4.888 -0.754 RESID 58 (A): CA 51.287 51.287 50.857 0.430 RESID 58 (A): CB 18.354 18.354 21.009 -2.655 RESID 58 (A): H 8.150 8.150 8.386 -0.236 RESID 59 (S): N 113.293 113.293 113.236 0.057 RESID 59 (S): HA 4.706 4.706 4.649 0.057 RESID 59 (S): CA 60.003 60.003 59.624 0.379 RESID 59 (S): CB 62.574 62.574 63.853 -1.279 RESID 59 (S): H 8.377 8.377 8.606 -0.229 RESID 60 (D): N 116.272 116.272 118.402 -2.130 RESID 60 (D): HA 4.671 4.671 5.054 -0.383 RESID 60 (D): CA 52.759 52.759 54.020 -1.261 RESID 60 (D): CB 39.712 39.712 42.975 -3.263 RESID 60 (D): H 8.310 8.310 7.567 0.743 RESID 61 (S): N 112.651 112.651 116.998 -4.347 RESID 61 (S): HA 4.630 4.630 3.879 0.751 RESID 61 (S): CA 56.180 56.180 58.782 -2.602 RESID 61 (S): CB 61.843 61.843 62.783 -0.941 RESID 61 (S): H 7.588 7.588 8.604 -1.016 RESID 62 (H): N 119.790 119.790 118.816 0.974 RESID 62 (H): HA 4.046 4.046 4.130 -0.084 RESID 62 (H): CA 56.919 56.919 55.230 1.688 RESID 62 (H): CB 27.524 27.524 29.378 -1.854 RESID 62 (H): H 8.030 8.030 7.668 0.362 RESID 63 (G): N 113.297 113.297 109.220 4.077 RESID 63 (G): CA 43.653 43.653 44.772 -1.119 RESID 63 (G): H 8.733 8.733 8.681 0.052 RESID 64 (L): N 120.663 120.663 114.540 6.123 RESID 64 (L): HA 4.386 4.386 4.658 -0.272 RESID 64 (L): CA 54.893 54.893 54.648 0.245 RESID 64 (L): CB 41.463 41.463 43.690 -2.227 RESID 64 (L): H 7.680 7.680 7.661 0.019 RESID 65 (A): N 108.347 108.347 125.754 -17.407 RESID 65 (A): HA 5.402 5.402 4.521 0.881 RESID 65 (A): CA 49.267 49.267 51.903 -2.636 RESID 65 (A): CB 21.555 21.555 19.105 2.450 RESID 65 (A): H 9.874 9.874 8.626 1.248 RESID 66 (S): N 115.950 115.950 120.534 -4.584 RESID 66 (S): HA 4.906 4.906 5.708 -0.802 RESID 66 (S): CA 56.645 56.645 56.293 0.352 RESID 66 (S): CB 63.823 63.823 65.035 -1.212 RESID 66 (S): H 8.938 8.938 8.720 0.218 RESID 67 (T): N 113.595 113.595 120.886 -7.291 RESID 67 (T): HA 4.649 4.649 4.698 -0.049 RESID 67 (T): CA 59.216 59.216 62.434 -3.218 RESID 67 (T): CB 69.006 69.006 71.796 -2.790 RESID 67 (T): H 8.257 8.257 8.362 -0.105 RESID 68 (L): N 124.152 124.152 124.921 -0.769 RESID 68 (L): HA 4.362 4.362 4.718 -0.356 RESID 68 (L): CA 55.112 55.112 54.196 0.916 RESID 68 (L): CB 42.915 42.915 43.311 -0.396 RESID 68 (L): H 8.616 8.616 8.357 0.259 RESID 69 (N): N 115.820 115.820 117.340 -1.520 RESID 69 (N): HA 4.660 4.660 4.846 -0.186 RESID 69 (N): CA 51.456 51.456 51.320 0.136 RESID 69 (N): CB 42.306 42.306 40.221 2.084 RESID 69 (N): H 7.965 7.965 7.957 0.008 RESID 70 (Q): N 114.562 114.562 119.009 -4.447 RESID 70 (Q): HA 3.926 3.926 4.490 -0.564 RESID 70 (Q): CA 55.237 55.237 55.391 -0.154 RESID 70 (Q): CB 29.006 29.006 28.980 0.026 RESID 70 (Q): H 8.287 8.287 8.360 -0.073 RESID 71 (G): N 108.005 108.005 114.951 -6.946 RESID 71 (G): CA 43.686 43.686 44.963 -1.277 RESID 71 (G): H 8.520 8.520 8.322 0.198 RESID 72 (N): N 117.787 117.787 121.518 -3.731 RESID 72 (N): HA 5.473 5.473 5.019 0.454 RESID 72 (N): CA 51.691 51.691 52.352 -0.661 RESID 72 (N): CB 39.896 39.896 41.234 -1.338 RESID 72 (N): H 8.420 8.420 8.368 0.052 RESID 73 (V): N 115.846 115.846 121.276 -5.430 RESID 73 (V): HA 4.527 4.527 4.316 0.211 RESID 73 (V): CA 58.975 58.975 61.241 -2.266 RESID 73 (V): CB 35.179 35.179 35.438 -0.259 RESID 73 (V): H 8.990 8.990 9.216 -0.226 RESID 74 (K): N 123.195 123.195 126.423 -3.228 RESID 74 (K): HA 5.154 5.154 4.634 0.520 RESID 74 (K): CA 53.881 53.881 54.590 -0.709 RESID 74 (K): CB 33.597 33.597 33.845 -0.248 RESID 74 (K): H 8.715 8.715 8.511 0.204 RESID 75 (V): N 129.521 129.521 127.780 1.741 RESID 75 (V): HA 4.543 4.543 4.795 -0.252 RESID 75 (V): CA 60.816 60.816 61.455 -0.639 RESID 75 (V): CB 32.483 32.483 32.839 -0.356 RESID 75 (V): H 8.975 8.975 8.544 0.431 RESID 76 (T): N 120.544 120.544 123.442 -2.898 RESID 76 (T): HA 5.067 5.067 4.754 0.313 RESID 76 (T): CA 59.783 59.783 61.640 -1.857 RESID 76 (T): CB 70.733 70.733 71.631 -0.898 RESID 76 (T): H 8.650 8.650 8.495 0.155 RESID 77 (A): N 126.453 126.453 126.888 -0.435 RESID 77 (A): HA 4.380 4.380 5.082 -0.702 RESID 77 (A): CA 48.430 48.430 50.783 -2.353 RESID 77 (A): CB 20.544 20.544 22.261 -1.717 RESID 77 (A): H 8.674 8.674 8.777 -0.103 RESID 78 (S): N 113.566 113.566 115.553 -1.987 RESID 78 (S): HA 5.377 5.377 5.036 0.341 RESID 78 (S): CA 56.077 56.077 57.464 -1.387 RESID 78 (S): CB 65.730 65.730 65.963 -0.233 RESID 78 (S): H 8.116 8.116 7.945 0.171 RESID 79 (I): N 121.070 121.070 123.867 -2.797 RESID 79 (I): HA 4.148 4.148 4.355 -0.207 RESID 79 (I): CA 61.124 61.124 59.659 1.465 RESID 79 (I): CB 38.809 38.809 39.391 -0.582 RESID 79 (I): H 8.446 8.446 7.832 0.614 RESID 80 (G): N 117.155 117.155 117.420 -0.265 RESID 80 (G): CA 46.006 46.006 46.567 -0.561 RESID 80 (G): H 8.899 8.899 8.698 0.201 RESID 81 (G): N 110.715 110.715 111.541 -0.826 RESID 81 (G): CA 44.378 44.378 44.302 0.076 RESID 81 (G): H 8.742 8.742 8.535 0.207 RESID 82 (I): N 124.113 124.113 116.591 7.522 RESID 82 (I): HA 4.202 4.202 4.578 -0.376 RESID 82 (I): CA 59.033 59.033 59.846 -0.813 RESID 82 (I): CB 36.777 36.777 41.158 -4.381 RESID 82 (I): H 8.188 8.188 7.440 0.748 RESID 83 (Q): N 122.453 122.453 122.462 -0.009 RESID 83 (Q): HA 5.396 5.396 5.078 0.318 RESID 83 (Q): CA 53.020 53.020 54.131 -1.111 RESID 83 (Q): CB 32.515 32.515 32.346 0.169 RESID 83 (Q): H 8.423 8.423 8.405 0.018 RESID 84 (G): N 111.436 111.436 108.956 2.480 RESID 84 (G): CA 43.698 43.698 45.694 -1.996 RESID 84 (G): H 8.931 8.931 8.228 0.703 RESID 85 (S): N 113.877 113.877 116.568 -2.691 RESID 85 (S): HA 5.843 5.843 4.923 0.920 RESID 85 (S): CA 56.264 56.264 56.763 -0.499 RESID 85 (S): CB 66.946 66.946 66.271 0.675 RESID 85 (S): H 8.710 8.710 8.285 0.425 RESID 86 (T): N 115.389 115.389 112.408 2.981 RESID 86 (T): HA 4.772 4.772 4.815 -0.043 RESID 86 (T): CA 60.313 60.313 61.036 -0.723 RESID 86 (T): CB 69.852 69.852 71.659 -1.807 RESID 86 (T): H 8.854 8.854 8.255 0.599 RESID 87 (D): N 124.622 124.622 126.114 -1.492 RESID 87 (D): HA 5.438 5.438 4.854 0.584 RESID 87 (D): CA 53.796 53.796 54.367 -0.571 RESID 87 (D): CB 42.010 42.010 41.676 0.334 RESID 87 (D): H 7.953 7.953 8.785 -0.832 RESID 88 (F): N 123.577 123.577 126.554 -2.977 RESID 88 (F): HA 4.933 4.933 4.863 0.070 RESID 88 (F): CA 56.968 56.968 56.869 0.099 RESID 88 (F): CB 42.884 42.884 42.312 0.572 RESID 88 (F): H 9.094 9.094 8.591 0.503 RESID 89 (K): N 126.966 126.966 125.486 1.480 RESID 89 (K): HA 5.037 5.037 4.745 0.292 RESID 89 (K): CA 53.889 53.889 55.297 -1.408 RESID 89 (K): CB 34.669 34.669 35.412 -0.743 RESID 89 (K): H 7.269 7.269 8.246 -0.977 RESID 90 (V): N 126.146 126.146 127.830 -1.684 RESID 90 (V): HA 5.008 5.008 5.157 -0.149 RESID 90 (V): CA 59.547 59.547 60.977 -1.430 RESID 90 (V): CB 30.948 30.948 32.297 -1.349 RESID 90 (V): H 9.086 9.086 8.105 0.981 RESID 91 (T): N 120.506 120.506 120.198 0.308 RESID 91 (T): HA 4.568 4.568 4.850 -0.282 RESID 91 (T): CA 59.348 59.348 60.217 -0.869 RESID 91 (T): CB 68.970 68.970 70.706 -1.736 RESID 91 (T): H 8.757 8.757 8.078 0.679 N HA C CA CB H RESID 3 (A): 1.832 -0.073 ----- -0.265 -1.601 0.468 RESID 4 (A): -2.110 0.187 ----- -2.447 1.360 -0.427 RESID 5 (L): -2.399 -1.151 ----- 0.297 -1.763 -0.194 RESID 6 (V): 8.801 0.083 ----- -0.988 3.880 1.115 RESID 7 (S): -5.192 -0.210 ----- -2.611 1.191 -0.116 RESID 8 (I): -3.520 -0.441 ----- -0.016 -0.165 0.638 RESID 9 (S): 1.839 0.082 ----- -1.656 0.056 0.776 RESID 10 (V): 0.913 0.298 ----- 0.119 0.458 0.415 RESID 11 (S): -2.363 ----- ----- ----- 1.562 0.580 RESID 12 (P): ----- 0.047 ----- -1.658 1.604 ----- RESID 13 (T): -0.903 0.322 ----- -1.533 -0.440 0.478 RESID 14 (N): -1.675 -0.232 ----- -0.587 -2.702 -0.050 RESID 15 (S): -3.484 0.122 ----- -1.884 -0.511 1.000 RESID 16 (T): -0.454 0.336 ----- -2.579 0.218 -0.217 RESID 17 (V): 0.265 -0.068 ----- -0.442 0.258 -0.800 RESID 18 (A): -1.213 -0.247 ----- -0.995 -0.688 -0.568 RESID 19 (K): -3.158 -0.447 ----- 0.527 -1.199 -0.633 RESID 20 (G): 2.733 ----- ----- -1.451 ----- -0.014 RESID 21 (L): -0.468 -0.000 ----- -0.667 -5.728 0.163 RESID 22 (Q): -1.553 -0.054 ----- -0.781 -0.432 -0.281 RESID 23 (E): -4.968 -0.071 ----- -2.524 -0.002 -0.404 RESID 24 (N): 1.570 0.173 ----- -0.494 0.840 0.898 RESID 25 (F): 4.925 0.217 ----- 0.797 -1.368 0.259 RESID 26 (K): -1.504 0.689 ----- -2.871 -0.858 0.656 RESID 27 (A): -2.491 0.294 ----- -2.330 -1.154 0.487 RESID 28 (T): 4.493 0.190 ----- -0.443 -0.856 1.103 RESID 29 (G): 4.098 ----- ----- 0.332 ----- 1.148 RESID 30 (I): -2.173 0.703 ----- -0.809 -2.633 0.443 RESID 31 (F): 0.771 0.375 ----- 1.295 0.040 -0.053 RESID 32 (T): -4.571 0.250 ----- -1.471 -0.195 0.585 RESID 33 (D): -1.379 -0.031 ----- -1.658 -2.319 -0.772 RESID 34 (N): -0.827 -0.003 ----- 0.017 -0.473 0.385 RESID 35 (S): 1.214 -0.235 ----- 0.586 0.642 -0.295 RESID 36 (N): -4.263 ----- ----- -1.766 1.375 0.405 RESID 37 (S): -1.183 0.168 ----- -0.710 -0.300 0.217 RESID 38 (D): -1.212 0.390 ----- -1.115 -0.190 0.061 RESID 39 (I): 0.404 1.088 ----- -1.915 2.241 0.120 RESID 40 (T): 6.266 0.200 ----- ----- -0.336 0.695 RESID 41 (D): -5.245 -1.020 ----- -0.368 -2.181 0.191 RESID 42 (Q): -1.703 0.151 ----- -0.698 2.898 -0.030 RESID 43 (V): -12.669 0.432 ----- -5.162 -0.013 -1.433 RESID 44 (T): -7.208 -0.028 ----- -0.330 0.428 0.722 RESID 45 (W): 5.550 0.371 ----- -0.760 -1.753 2.115 RESID 46 (D): 1.503 -0.099 ----- -0.846 0.155 1.061 RESID 47 (S): -4.386 0.325 ----- -3.633 -0.360 0.137 RESID 48 (S): 2.881 -0.070 ----- 0.038 -1.716 0.065 RESID 49 (N): -1.500 0.068 ----- -0.269 -0.903 -0.701 RESID 50 (T): 0.648 -0.010 ----- -0.773 -2.238 1.089 RESID 51 (D): -0.755 -0.229 ----- 0.735 -3.092 0.009 RESID 52 (I): -0.471 -0.360 ----- -0.089 -0.505 -0.481 RESID 53 (L): -8.494 0.222 ----- -1.289 1.597 -0.179 RESID 54 (S): 3.137 0.122 ----- -2.243 -1.651 -0.231 RESID 55 (I): -0.508 0.631 ----- -1.761 0.703 0.631 RESID 56 (S): -4.495 -0.299 ----- -1.389 -0.246 -0.535 RESID 57 (N): 2.823 -0.209 ----- -0.750 -0.753 0.292 RESID 58 (A): -0.186 -0.754 ----- 0.430 -2.655 -0.236 RESID 59 (S): 0.057 0.057 ----- 0.379 -1.279 -0.229 RESID 60 (D): -2.130 -0.383 ----- -1.261 -3.263 0.743 RESID 61 (S): -4.347 0.751 ----- -2.602 -0.941 -1.016 RESID 62 (H): 0.974 -0.084 ----- 1.688 -1.854 0.362 RESID 63 (G): 4.077 ----- ----- -1.119 ----- 0.052 RESID 64 (L): 6.123 -0.272 ----- 0.245 -2.227 0.019 RESID 65 (A): -17.407 0.881 ----- -2.636 2.450 1.248 RESID 66 (S): -4.584 -0.802 ----- 0.352 -1.212 0.218 RESID 67 (T): -7.291 -0.049 ----- -3.218 -2.790 -0.105 RESID 68 (L): -0.769 -0.356 ----- 0.916 -0.396 0.259 RESID 69 (N): -1.520 -0.186 ----- 0.136 2.084 0.008 RESID 70 (Q): -4.447 -0.564 ----- -0.154 0.026 -0.073 RESID 71 (G): -6.946 ----- ----- -1.277 ----- 0.198 RESID 72 (N): -3.731 0.454 ----- -0.661 -1.338 0.052 RESID 73 (V): -5.430 0.211 ----- -2.266 -0.259 -0.226 RESID 74 (K): -3.228 0.520 ----- -0.709 -0.248 0.204 RESID 75 (V): 1.741 -0.252 ----- -0.639 -0.356 0.431 RESID 76 (T): -2.898 0.313 ----- -1.857 -0.898 0.155 RESID 77 (A): -0.435 -0.702 ----- -2.353 -1.717 -0.103 RESID 78 (S): -1.987 0.341 ----- -1.387 -0.233 0.171 RESID 79 (I): -2.797 -0.207 ----- 1.465 -0.582 0.614 RESID 80 (G): -0.265 ----- ----- -0.561 ----- 0.201 RESID 81 (G): -0.826 ----- ----- 0.076 ----- 0.207 RESID 82 (I): 7.522 -0.376 ----- -0.813 -4.381 0.748 RESID 83 (Q): -0.009 0.318 ----- -1.111 0.169 0.018 RESID 84 (G): 2.480 ----- ----- -1.996 ----- 0.703 RESID 85 (S): -2.691 0.920 ----- -0.499 0.675 0.425 RESID 86 (T): 2.981 -0.043 ----- -0.723 -1.807 0.599 RESID 87 (D): -1.492 0.584 ----- -0.571 0.334 -0.832 RESID 88 (F): -2.977 0.070 ----- 0.099 0.572 0.503 RESID 89 (K): 1.480 0.292 ----- -1.408 -0.743 -0.977 RESID 90 (V): -1.684 -0.149 ----- -1.430 -1.349 0.981 RESID 91 (T): 0.308 -0.282 ----- -0.869 -1.736 0.679 DATA CS_STAT_INFO N RMS: 4.104 ppm Count: 88 Average Difference: 1.093 +/- 3.979 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 94 Average Difference: -0.020 +/- 0.454 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: 1.494 ppm Count: 88 Average Difference: 0.933 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 83 Average Difference: 0.571 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 88 Average Difference: -0.193 +/- 0.580 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.615 -0.344 RESID 2 (P): CA 61.221 61.221 63.156 -1.935 RESID 2 (P): CB 31.416 31.416 32.559 -1.143 RESID 3 (A): N 123.801 123.801 124.255 -0.454 RESID 3 (A): HA 4.206 4.206 4.536 -0.330 RESID 3 (A): CA 51.395 51.395 51.668 -0.273 RESID 3 (A): CB 18.840 18.840 19.986 -1.146 RESID 3 (A): H 8.647 8.647 8.343 0.304 RESID 4 (A): N 124.058 124.058 124.178 -0.120 RESID 4 (A): HA 4.679 4.679 4.306 0.373 RESID 4 (A): CA 50.022 50.022 52.279 -2.257 RESID 4 (A): CB 19.897 19.897 19.345 0.552 RESID 4 (A): H 8.239 8.239 8.160 0.079 RESID 5 (L): N 124.019 124.019 120.634 3.385 RESID 5 (L): HA 3.372 3.372 3.596 -0.224 RESID 5 (L): CA 55.008 55.008 54.858 0.150 RESID 5 (L): CB 41.242 41.242 41.485 -0.243 RESID 5 (L): H 8.560 8.560 8.177 0.383 RESID 6 (V): N 123.358 123.358 120.970 2.388 RESID 6 (V): HA 4.101 4.101 4.305 -0.204 RESID 6 (V): CA 62.340 62.340 62.562 -0.222 RESID 6 (V): CB 32.948 32.948 33.480 -0.532 RESID 6 (V): H 9.119 9.119 8.582 0.537 RESID 7 (S): N 112.139 112.139 112.274 -0.135 RESID 7 (S): HA 4.445 4.445 4.720 -0.275 RESID 7 (S): CA 56.349 56.349 58.621 -2.272 RESID 7 (S): CB 64.361 64.361 65.421 -1.060 RESID 7 (S): H 7.680 7.680 7.912 -0.232 RESID 8 (I): N 118.677 118.677 120.387 -1.710 RESID 8 (I): HA 4.681 4.681 4.402 0.279 RESID 8 (I): CA 59.146 59.146 60.446 -1.300 RESID 8 (I): CB 41.674 41.674 42.072 -0.398 RESID 8 (I): H 8.354 8.354 8.638 -0.284 RESID 9 (S): N 121.319 121.319 119.702 1.617 RESID 9 (S): HA 4.859 4.859 4.769 0.090 RESID 9 (S): CA 55.381 55.381 57.303 -1.921 RESID 9 (S): CB 64.243 64.243 64.042 0.201 RESID 9 (S): H 9.028 9.028 8.247 0.781 RESID 10 (V): N 127.508 127.508 126.114 1.394 RESID 10 (V): HA 5.051 5.051 4.416 0.635 RESID 10 (V): CA 60.912 60.912 60.460 0.452 RESID 10 (V): CB 33.387 33.387 33.350 0.037 RESID 10 (V): H 8.911 8.911 8.597 0.314 RESID 11 (S): N 121.861 121.861 124.310 -2.449 RESID 11 (S): CB 64.373 64.373 63.472 0.901 RESID 11 (S): H 9.205 9.205 8.201 1.004 RESID 12 (P): HA 4.710 4.710 4.515 0.195 RESID 12 (P): CA 60.899 60.899 62.401 -1.502 RESID 12 (P): CB 34.089 34.089 32.601 1.488 RESID 13 (T): N 116.138 116.138 114.822 1.316 RESID 13 (T): HA 4.766 4.766 4.493 0.273 RESID 13 (T): CA 60.153 60.153 60.735 -0.582 RESID 13 (T): CB 69.426 69.426 69.905 -0.479 RESID 13 (T): H 8.679 8.679 8.399 0.280 RESID 14 (N): N 124.457 124.457 125.384 -0.927 RESID 14 (N): HA 4.697 4.697 4.993 -0.296 RESID 14 (N): CA 53.128 53.128 52.085 1.043 RESID 14 (N): CB 36.593 36.593 38.406 -1.813 RESID 14 (N): H 8.710 8.710 8.892 -0.182 RESID 15 (S): N 113.672 113.672 117.028 -3.356 RESID 15 (S): HA 4.651 4.651 4.718 -0.067 RESID 15 (S): CA 55.644 55.644 57.384 -1.740 RESID 15 (S): CB 63.953 63.953 64.048 -0.095 RESID 15 (S): H 9.127 9.127 8.101 1.026 RESID 16 (T): N 113.578 113.578 113.553 0.025 RESID 16 (T): HA 4.975 4.975 4.613 0.362 RESID 16 (T): CA 58.445 58.445 61.122 -2.677 RESID 16 (T): CB 70.534 70.534 70.254 0.280 RESID 16 (T): H 7.962 7.962 8.160 -0.198 RESID 17 (V): N 121.480 121.480 120.786 0.694 RESID 17 (V): HA 4.322 4.322 4.410 -0.088 RESID 17 (V): CA 59.937 59.937 60.409 -0.472 RESID 17 (V): CB 35.404 35.404 36.024 -0.620 RESID 17 (V): H 7.969 7.969 8.965 -0.996 RESID 18 (A): N 126.013 126.013 126.921 -0.908 RESID 18 (A): HA 4.175 4.175 4.329 -0.154 RESID 18 (A): CA 50.963 50.963 51.791 -0.828 RESID 18 (A): CB 18.922 18.922 19.768 -0.846 RESID 18 (A): H 7.756 7.756 8.401 -0.645 RESID 19 (K): N 119.740 119.740 122.153 -2.413 RESID 19 (K): HA 3.489 3.489 4.116 -0.627 RESID 19 (K): CA 57.772 57.772 56.990 0.782 RESID 19 (K): CB 31.602 31.602 31.862 -0.260 RESID 19 (K): H 7.892 7.892 8.408 -0.516 RESID 20 (G): N 116.706 116.706 110.978 5.728 RESID 20 (G): CA 43.763 43.763 45.464 -1.700 RESID 20 (G): H 8.615 8.615 8.432 0.183 RESID 21 (L): N 123.004 123.004 124.091 -1.087 RESID 21 (L): HA 4.590 4.590 4.632 -0.042 RESID 21 (L): CA 53.365 53.365 54.353 -0.988 RESID 21 (L): CB 40.962 40.962 46.799 -5.837 RESID 21 (L): H 8.013 8.013 7.766 0.247 RESID 22 (Q): N 117.502 117.502 117.940 -0.438 RESID 22 (Q): HA 5.126 5.126 5.216 -0.090 RESID 22 (Q): CA 53.669 53.669 54.594 -0.925 RESID 22 (Q): CB 30.914 30.914 31.391 -0.477 RESID 22 (Q): H 8.223 8.223 8.409 -0.186 RESID 23 (E): N 118.123 118.123 122.585 -4.462 RESID 23 (E): HA 4.562 4.562 4.836 -0.274 RESID 23 (E): CA 52.867 52.867 54.869 -2.002 RESID 23 (E): CB 32.874 32.874 33.968 -1.094 RESID 23 (E): H 8.188 8.188 8.791 -0.603 RESID 24 (N): N 125.843 125.843 120.168 5.675 RESID 24 (N): HA 4.777 4.777 5.289 -0.512 RESID 24 (N): CA 52.511 52.511 52.854 -0.343 RESID 24 (N): CB 39.746 39.746 40.099 -0.353 RESID 24 (N): H 9.391 9.391 8.702 0.689 RESID 25 (F): N 122.822 122.822 120.136 2.686 RESID 25 (F): HA 4.650 4.650 4.782 -0.132 RESID 25 (F): CA 57.123 57.123 56.704 0.419 RESID 25 (F): CB 39.059 39.059 43.063 -4.004 RESID 25 (F): H 8.059 8.059 7.774 0.285 RESID 26 (K): N 119.114 119.114 121.109 -1.995 RESID 26 (K): HA 5.244 5.244 4.639 0.605 RESID 26 (K): CA 52.976 52.976 55.098 -2.122 RESID 26 (K): CB 34.661 34.661 34.790 -0.129 RESID 26 (K): H 9.255 9.255 8.091 1.164 RESID 27 (A): N 125.586 125.586 127.889 -2.303 RESID 27 (A): HA 5.263 5.263 5.336 -0.073 RESID 27 (A): CA 48.817 48.817 51.471 -2.654 RESID 27 (A): CB 21.160 21.160 21.654 -0.494 RESID 27 (A): H 9.119 9.119 8.665 0.454 RESID 28 (T): N 120.628 120.628 118.111 2.517 RESID 28 (T): HA 4.843 4.843 4.613 0.230 RESID 28 (T): CA 60.566 60.566 60.699 -0.133 RESID 28 (T): CB 69.478 69.478 69.947 -0.469 RESID 28 (T): H 9.061 9.061 7.978 1.083 RESID 29 (G): N 115.787 115.787 112.709 3.078 RESID 29 (G): CA 44.316 44.316 43.678 0.638 RESID 29 (G): H 9.663 9.663 8.630 1.033 RESID 30 (I): N 123.084 123.084 119.648 3.436 RESID 30 (I): HA 4.781 4.781 4.643 0.138 RESID 30 (I): CA 59.388 59.388 59.573 -0.185 RESID 30 (I): CB 36.883 36.883 38.293 -1.410 RESID 30 (I): H 7.914 7.914 7.573 0.341 RESID 31 (F): N 125.209 125.209 125.413 -0.204 RESID 31 (F): HA 5.370 5.370 5.053 0.317 RESID 31 (F): CA 56.487 56.487 55.387 1.100 RESID 31 (F): CB 41.153 41.153 42.234 -1.081 RESID 31 (F): H 8.316 8.316 7.573 0.743 RESID 32 (T): N 113.843 113.843 114.577 -0.734 RESID 32 (T): HA 4.409 4.409 4.162 0.247 RESID 32 (T): CA 64.157 64.157 64.877 -0.720 RESID 32 (T): CB 68.540 68.540 68.863 -0.323 RESID 32 (T): H 9.335 9.335 8.579 0.756 RESID 33 (D): N 118.799 118.799 120.925 -2.126 RESID 33 (D): HA 4.622 4.622 4.697 -0.075 RESID 33 (D): CA 51.963 51.963 54.528 -2.565 RESID 33 (D): CB 38.494 38.494 41.272 -2.778 RESID 33 (D): H 7.689 7.689 8.552 -0.863 RESID 34 (N): N 112.999 112.999 117.142 -4.143 RESID 34 (N): HA 4.350 4.350 4.861 -0.511 RESID 34 (N): CA 54.346 54.346 53.325 1.021 RESID 34 (N): CB 36.490 36.490 39.891 -3.401 RESID 34 (N): H 8.370 8.370 7.627 0.743 RESID 35 (S): N 115.544 115.544 118.378 -2.834 RESID 35 (S): HA 4.410 4.410 4.125 0.285 RESID 35 (S): CA 57.882 57.882 61.421 -3.539 RESID 35 (S): CB 63.770 63.770 63.542 0.228 RESID 35 (S): H 7.990 7.990 8.799 -0.809 RESID 36 (N): N 116.055 116.055 115.705 0.350 RESID 36 (N): CA 50.674 50.674 52.098 -1.424 RESID 36 (N): CB 41.799 41.799 40.075 1.724 RESID 36 (N): H 8.518 8.518 8.067 0.451 RESID 37 (S): N 113.193 113.193 117.330 -4.137 RESID 37 (S): HA 4.719 4.719 4.638 0.081 RESID 37 (S): CA 56.801 56.801 57.763 -0.962 RESID 37 (S): CB 64.872 64.872 65.681 -0.809 RESID 37 (S): H 8.667 8.667 8.442 0.225 RESID 38 (D): N 123.964 123.964 128.890 -4.926 RESID 38 (D): HA 4.982 4.982 4.861 0.121 RESID 38 (D): CA 54.201 54.201 54.014 0.187 RESID 38 (D): CB 39.929 39.929 40.721 -0.792 RESID 38 (D): H 8.849 8.849 8.697 0.152 RESID 39 (I): N 121.214 121.214 120.673 0.541 RESID 39 (I): HA 4.876 4.876 3.702 1.174 RESID 39 (I): CA 59.707 59.707 62.385 -2.678 RESID 39 (I): CB 37.086 37.086 35.962 1.124 RESID 39 (I): H 8.816 8.816 8.762 0.054 RESID 40 (T): N 122.861 122.861 116.600 6.261 RESID 40 (T): HA 4.289 4.289 4.110 0.179 RESID 40 (T): CB 68.527 68.527 68.647 -0.120 RESID 40 (T): H 8.679 8.679 8.032 0.647 RESID 41 (D): N 114.076 114.076 119.075 -4.999 RESID 41 (D): HA 3.697 3.697 4.803 -1.106 RESID 41 (D): CA 53.478 53.478 53.907 -0.429 RESID 41 (D): CB 38.718 38.718 40.804 -2.086 RESID 41 (D): H 8.539 8.539 8.366 0.173 RESID 42 (Q): N 117.086 117.086 118.314 -1.228 RESID 42 (Q): HA 4.146 4.146 3.953 0.193 RESID 42 (Q): CA 55.536 55.536 56.015 -0.479 RESID 42 (Q): CB 30.216 30.216 27.587 2.629 RESID 42 (Q): H 7.718 7.718 7.802 -0.084 RESID 43 (V): N 109.916 109.916 120.608 -10.692 RESID 43 (V): HA 4.091 4.091 4.255 -0.164 RESID 43 (V): CA 58.840 58.840 63.187 -4.347 RESID 43 (V): CB 31.273 31.273 32.429 -1.156 RESID 43 (V): H 6.902 6.902 8.106 -1.204 RESID 44 (T): N 116.270 116.270 125.799 -9.529 RESID 44 (T): HA 4.311 4.311 4.502 -0.191 RESID 44 (T): CA 61.651 61.651 62.204 -0.553 RESID 44 (T): CB 68.890 68.890 68.948 -0.059 RESID 44 (T): H 8.787 8.787 8.387 0.400 RESID 45 (W): N 132.099 132.099 125.695 6.404 RESID 45 (W): HA 5.246 5.246 5.589 -0.343 RESID 45 (W): CA 55.387 55.387 54.545 0.842 RESID 45 (W): CB 30.077 30.077 30.853 -0.776 RESID 45 (W): H 10.351 10.351 7.983 2.368 RESID 46 (D): N 121.897 121.897 121.163 0.734 RESID 46 (D): HA 4.859 4.859 4.989 -0.130 RESID 46 (D): CA 52.797 52.797 54.602 -1.804 RESID 46 (D): CB 45.075 45.075 45.150 -0.075 RESID 46 (D): H 9.471 9.471 8.710 0.761 RESID 47 (S): N 113.805 113.805 116.848 -3.043 RESID 47 (S): HA 5.044 5.044 4.786 0.258 RESID 47 (S): CA 53.059 53.059 57.157 -4.098 RESID 47 (S): CB 64.880 64.880 65.301 -0.421 RESID 47 (S): H 8.502 8.502 8.526 -0.024 RESID 48 (S): N 119.614 119.614 118.463 1.151 RESID 48 (S): HA 4.281 4.281 4.530 -0.249 RESID 48 (S): CA 59.404 59.404 58.348 1.056 RESID 48 (S): CB 62.026 62.026 64.394 -2.368 RESID 48 (S): H 8.518 8.518 8.386 0.131 RESID 49 (N): N 118.260 118.260 116.526 1.734 RESID 49 (N): HA 4.895 4.895 4.548 0.347 RESID 49 (N): CA 52.841 52.841 54.811 -1.970 RESID 49 (N): CB 37.720 37.720 38.810 -1.090 RESID 49 (N): H 7.816 7.816 8.527 -0.711 RESID 50 (T): N 119.289 119.289 111.562 7.727 RESID 50 (T): HA 4.567 4.567 4.599 -0.032 RESID 50 (T): CA 62.137 62.137 62.358 -0.221 RESID 50 (T): CB 67.100 67.100 69.385 -2.284 RESID 50 (T): H 9.048 9.048 8.325 0.723 RESID 51 (D): N 118.825 118.825 122.705 -3.880 RESID 51 (D): HA 4.577 4.577 4.625 -0.048 RESID 51 (D): CA 54.690 54.690 56.524 -1.834 RESID 51 (D): CB 39.658 39.658 41.449 -1.791 RESID 51 (D): H 8.251 8.251 8.485 -0.234 RESID 52 (I): N 118.410 118.410 118.076 0.334 RESID 52 (I): HA 3.926 3.926 4.322 -0.396 RESID 52 (I): CA 61.681 61.681 60.934 0.746 RESID 52 (I): CB 38.896 38.896 38.683 0.213 RESID 52 (I): H 7.169 7.169 7.904 -0.735 RESID 53 (L): N 120.129 120.129 127.450 -7.321 RESID 53 (L): HA 5.022 5.022 4.909 0.113 RESID 53 (L): CA 53.281 53.281 53.186 0.095 RESID 53 (L): CB 46.405 46.405 43.175 3.230 RESID 53 (L): H 7.876 7.876 8.180 -0.304 RESID 54 (S): N 122.249 122.249 120.637 1.612 RESID 54 (S): HA 4.954 4.954 4.685 0.269 RESID 54 (S): CA 54.724 54.724 57.566 -2.842 RESID 54 (S): CB 64.417 64.417 65.208 -0.791 RESID 54 (S): H 8.650 8.650 8.854 -0.204 RESID 55 (I): N 123.973 123.973 125.214 -1.241 RESID 55 (I): HA 4.902 4.902 4.109 0.793 RESID 55 (I): CA 58.868 58.868 59.832 -0.964 RESID 55 (I): CB 41.418 41.418 40.080 1.338 RESID 55 (I): H 9.081 9.081 8.142 0.939 RESID 56 (S): N 119.541 119.541 122.079 -2.538 RESID 56 (S): HA 4.384 4.384 4.238 0.146 RESID 56 (S): CA 56.626 56.626 56.895 -0.269 RESID 56 (S): CB 63.106 63.106 65.216 -2.110 RESID 56 (S): H 7.905 7.905 8.599 -0.694 RESID 57 (N): N 124.208 124.208 123.956 0.252 RESID 57 (N): HA 5.016 5.016 4.899 0.117 RESID 57 (N): CA 52.469 52.469 53.225 -0.756 RESID 57 (N): CB 40.090 40.090 39.819 0.271 RESID 57 (N): H 8.945 8.945 8.717 0.228 RESID 58 (A): N 124.301 124.301 121.989 2.312 RESID 58 (A): HA 4.134 4.134 4.649 -0.514 RESID 58 (A): CA 51.287 51.287 51.973 -0.686 RESID 58 (A): CB 18.354 18.354 19.438 -1.084 RESID 58 (A): H 8.150 8.150 8.007 0.143 RESID 59 (S): N 113.293 113.293 115.579 -2.286 RESID 59 (S): HA 4.706 4.706 4.485 0.221 RESID 59 (S): CA 60.003 60.003 60.467 -0.464 RESID 59 (S): CB 62.574 62.574 64.269 -1.695 RESID 59 (S): H 8.377 8.377 8.640 -0.263 RESID 60 (D): N 116.272 116.272 118.672 -2.400 RESID 60 (D): HA 4.671 4.671 4.804 -0.133 RESID 60 (D): CA 52.759 52.759 55.085 -2.326 RESID 60 (D): CB 39.712 39.712 40.757 -1.045 RESID 60 (D): H 8.310 8.310 8.346 -0.036 RESID 61 (S): N 112.651 112.651 115.547 -2.896 RESID 61 (S): HA 4.630 4.630 4.044 0.586 RESID 61 (S): CA 56.180 56.180 60.367 -4.186 RESID 61 (S): CB 61.843 61.843 62.258 -0.415 RESID 61 (S): H 7.588 7.588 8.579 -0.991 RESID 62 (H): N 119.790 119.790 125.151 -5.361 RESID 62 (H): HA 4.046 4.046 4.624 -0.578 RESID 62 (H): CA 56.919 56.919 56.905 0.014 RESID 62 (H): CB 27.524 27.524 30.399 -2.875 RESID 62 (H): H 8.030 8.030 8.129 -0.099 RESID 63 (G): N 113.297 113.297 111.506 1.791 RESID 63 (G): CA 43.653 43.653 43.714 -0.061 RESID 63 (G): H 8.733 8.733 7.823 0.910 RESID 64 (L): N 120.663 120.663 122.604 -1.941 RESID 64 (L): HA 4.386 4.386 5.062 -0.676 RESID 64 (L): CA 54.893 54.893 53.472 1.421 RESID 64 (L): CB 41.463 41.463 41.324 0.139 RESID 64 (L): H 7.680 7.680 7.938 -0.258 RESID 65 (A): N 108.347 108.347 127.830 -19.483 RESID 65 (A): HA 5.402 5.402 4.634 0.768 RESID 65 (A): CA 49.267 49.267 50.135 -0.868 RESID 65 (A): CB 21.555 21.555 20.466 1.089 RESID 65 (A): H 9.874 9.874 8.783 1.091 RESID 66 (S): N 115.950 115.950 120.410 -4.460 RESID 66 (S): HA 4.906 4.906 5.532 -0.626 RESID 66 (S): CA 56.645 56.645 56.580 0.065 RESID 66 (S): CB 63.823 63.823 65.385 -1.562 RESID 66 (S): H 8.938 8.938 8.698 0.240 RESID 67 (T): N 113.595 113.595 118.889 -5.294 RESID 67 (T): HA 4.649 4.649 5.061 -0.412 RESID 67 (T): CA 59.216 59.216 60.880 -1.664 RESID 67 (T): CB 69.006 69.006 71.836 -2.830 RESID 67 (T): H 8.257 8.257 8.199 0.058 RESID 68 (L): N 124.152 124.152 125.861 -1.709 RESID 68 (L): HA 4.362 4.362 4.750 -0.388 RESID 68 (L): CA 55.112 55.112 55.230 -0.118 RESID 68 (L): CB 42.915 42.915 43.970 -1.055 RESID 68 (L): H 8.616 8.616 8.180 0.436 RESID 69 (N): N 115.820 115.820 120.228 -4.408 RESID 69 (N): HA 4.660 4.660 4.905 -0.245 RESID 69 (N): CA 51.456 51.456 51.285 0.171 RESID 69 (N): CB 42.306 42.306 40.746 1.560 RESID 69 (N): H 7.965 7.965 8.253 -0.288 RESID 70 (Q): N 114.562 114.562 119.584 -5.022 RESID 70 (Q): HA 3.926 3.926 4.459 -0.533 RESID 70 (Q): CA 55.237 55.237 56.134 -0.897 RESID 70 (Q): CB 29.006 29.006 28.330 0.676 RESID 70 (Q): H 8.287 8.287 8.610 -0.323 RESID 71 (G): N 108.005 108.005 110.130 -2.125 RESID 71 (G): CA 43.686 43.686 46.067 -2.381 RESID 71 (G): H 8.520 8.520 8.116 0.404 RESID 72 (N): N 117.787 117.787 119.839 -2.052 RESID 72 (N): HA 5.473 5.473 4.980 0.493 RESID 72 (N): CA 51.691 51.691 52.627 -0.936 RESID 72 (N): CB 39.896 39.896 41.262 -1.366 RESID 72 (N): H 8.420 8.420 8.339 0.081 RESID 73 (V): N 115.846 115.846 122.152 -6.306 RESID 73 (V): HA 4.527 4.527 4.311 0.216 RESID 73 (V): CA 58.975 58.975 61.104 -2.129 RESID 73 (V): CB 35.179 35.179 35.565 -0.386 RESID 73 (V): H 8.990 8.990 9.247 -0.257 RESID 74 (K): N 123.195 123.195 126.205 -3.010 RESID 74 (K): HA 5.154 5.154 4.671 0.483 RESID 74 (K): CA 53.881 53.881 54.874 -0.993 RESID 74 (K): CB 33.597 33.597 34.169 -0.572 RESID 74 (K): H 8.715 8.715 8.506 0.209 RESID 75 (V): N 129.521 129.521 122.698 6.823 RESID 75 (V): HA 4.543 4.543 4.808 -0.265 RESID 75 (V): CA 60.816 60.816 60.332 0.484 RESID 75 (V): CB 32.483 32.483 33.232 -0.749 RESID 75 (V): H 8.975 8.975 8.147 0.828 RESID 76 (T): N 120.544 120.544 120.350 0.194 RESID 76 (T): HA 5.067 5.067 4.727 0.340 RESID 76 (T): CA 59.783 59.783 60.928 -1.145 RESID 76 (T): CB 70.733 70.733 70.577 0.156 RESID 76 (T): H 8.650 8.650 8.710 -0.060 RESID 77 (A): N 126.453 126.453 127.715 -1.262 RESID 77 (A): HA 4.380 4.380 5.423 -1.043 RESID 77 (A): CA 48.430 48.430 51.027 -2.597 RESID 77 (A): CB 20.544 20.544 22.599 -2.055 RESID 77 (A): H 8.674 8.674 8.336 0.338 RESID 78 (S): N 113.566 113.566 116.660 -3.094 RESID 78 (S): HA 5.377 5.377 4.872 0.505 RESID 78 (S): CA 56.077 56.077 57.850 -1.773 RESID 78 (S): CB 65.730 65.730 65.676 0.054 RESID 78 (S): H 8.116 8.116 8.237 -0.121 RESID 79 (I): N 121.070 121.070 125.009 -3.939 RESID 79 (I): HA 4.148 4.148 4.562 -0.414 RESID 79 (I): CA 61.124 61.124 59.641 1.483 RESID 79 (I): CB 38.809 38.809 41.636 -2.827 RESID 79 (I): H 8.446 8.446 7.765 0.681 RESID 80 (G): N 117.155 117.155 114.123 3.032 RESID 80 (G): CA 46.006 46.006 46.828 -0.822 RESID 80 (G): H 8.899 8.899 8.763 0.136 RESID 81 (G): N 110.715 110.715 110.799 -0.084 RESID 81 (G): CA 44.378 44.378 44.554 -0.176 RESID 81 (G): H 8.742 8.742 8.542 0.200 RESID 82 (I): N 124.113 124.113 122.139 1.974 RESID 82 (I): HA 4.202 4.202 4.205 -0.003 RESID 82 (I): CA 59.033 59.033 60.632 -1.599 RESID 82 (I): CB 36.777 36.777 39.962 -3.185 RESID 82 (I): H 8.188 8.188 7.457 0.731 RESID 83 (Q): N 122.453 122.453 124.870 -2.417 RESID 83 (Q): HA 5.396 5.396 4.683 0.713 RESID 83 (Q): CA 53.020 53.020 53.876 -0.856 RESID 83 (Q): CB 32.515 32.515 32.131 0.384 RESID 83 (Q): H 8.423 8.423 8.287 0.136 RESID 84 (G): N 111.436 111.436 109.768 1.668 RESID 84 (G): CA 43.698 43.698 44.428 -0.730 RESID 84 (G): H 8.931 8.931 8.632 0.299 RESID 85 (S): N 113.877 113.877 116.655 -2.778 RESID 85 (S): HA 5.843 5.843 4.971 0.872 RESID 85 (S): CA 56.264 56.264 57.578 -1.314 RESID 85 (S): CB 66.946 66.946 66.285 0.661 RESID 85 (S): H 8.710 8.710 8.455 0.255 RESID 86 (T): N 115.389 115.389 117.109 -1.720 RESID 86 (T): HA 4.772 4.772 4.792 -0.020 RESID 86 (T): CA 60.313 60.313 60.505 -0.192 RESID 86 (T): CB 69.852 69.852 70.875 -1.023 RESID 86 (T): H 8.854 8.854 8.377 0.477 RESID 87 (D): N 124.622 124.622 124.039 0.583 RESID 87 (D): HA 5.438 5.438 5.013 0.425 RESID 87 (D): CA 53.796 53.796 53.406 0.390 RESID 87 (D): CB 42.010 42.010 43.519 -1.509 RESID 87 (D): H 7.953 7.953 8.268 -0.315 RESID 88 (F): N 123.577 123.577 124.397 -0.820 RESID 88 (F): HA 4.933 4.933 5.165 -0.232 RESID 88 (F): CA 56.968 56.968 56.585 0.383 RESID 88 (F): CB 42.884 42.884 42.430 0.454 RESID 88 (F): H 9.094 9.094 9.157 -0.063 RESID 89 (K): N 126.966 126.966 125.814 1.152 RESID 89 (K): HA 5.037 5.037 4.722 0.315 RESID 89 (K): CA 53.889 53.889 55.443 -1.554 RESID 89 (K): CB 34.669 34.669 33.957 0.712 RESID 89 (K): H 7.269 7.269 8.224 -0.955 RESID 90 (V): N 126.146 126.146 128.001 -1.855 RESID 90 (V): HA 5.008 5.008 5.128 -0.120 RESID 90 (V): CA 59.547 59.547 60.689 -1.142 RESID 90 (V): CB 30.948 30.948 31.714 -0.766 RESID 90 (V): H 9.086 9.086 8.132 0.954 RESID 91 (T): N 120.506 120.506 119.857 0.649 RESID 91 (T): HA 4.568 4.568 4.585 -0.017 RESID 91 (T): CA 59.348 59.348 60.711 -1.363 RESID 91 (T): CB 68.970 68.970 70.501 -1.531 RESID 91 (T): H 8.757 8.757 7.889 0.868 N HA C CA CB H RESID 3 (A): -0.454 -0.330 ----- -0.273 -1.146 0.304 RESID 4 (A): -0.120 0.373 ----- -2.257 0.552 0.079 RESID 5 (L): 3.385 -0.224 ----- 0.150 -0.243 0.383 RESID 6 (V): 2.388 -0.204 ----- -0.222 -0.532 0.537 RESID 7 (S): -0.135 -0.275 ----- -2.272 -1.060 -0.232 RESID 8 (I): -1.710 0.279 ----- -1.300 -0.398 -0.284 RESID 9 (S): 1.617 0.090 ----- -1.921 0.201 0.781 RESID 10 (V): 1.394 0.635 ----- 0.452 0.037 0.314 RESID 11 (S): -2.449 ----- ----- ----- 0.901 1.004 RESID 12 (P): ----- 0.195 ----- -1.502 1.488 ----- RESID 13 (T): 1.316 0.273 ----- -0.582 -0.479 0.280 RESID 14 (N): -0.927 -0.296 ----- 1.043 -1.813 -0.182 RESID 15 (S): -3.356 -0.067 ----- -1.740 -0.095 1.026 RESID 16 (T): 0.025 0.362 ----- -2.677 0.280 -0.198 RESID 17 (V): 0.694 -0.088 ----- -0.472 -0.620 -0.996 RESID 18 (A): -0.908 -0.154 ----- -0.828 -0.846 -0.645 RESID 19 (K): -2.413 -0.627 ----- 0.782 -0.260 -0.516 RESID 20 (G): 5.728 ----- ----- -1.700 ----- 0.183 RESID 21 (L): -1.087 -0.042 ----- -0.988 -5.837 0.247 RESID 22 (Q): -0.438 -0.090 ----- -0.925 -0.477 -0.186 RESID 23 (E): -4.462 -0.274 ----- -2.002 -1.094 -0.603 RESID 24 (N): 5.675 -0.512 ----- -0.343 -0.353 0.689 RESID 25 (F): 2.686 -0.132 ----- 0.419 -4.004 0.285 RESID 26 (K): -1.995 0.605 ----- -2.122 -0.129 1.164 RESID 27 (A): -2.303 -0.073 ----- -2.654 -0.494 0.454 RESID 28 (T): 2.517 0.230 ----- -0.133 -0.469 1.083 RESID 29 (G): 3.078 ----- ----- 0.638 ----- 1.033 RESID 30 (I): 3.436 0.138 ----- -0.185 -1.410 0.341 RESID 31 (F): -0.204 0.317 ----- 1.100 -1.081 0.743 RESID 32 (T): -0.734 0.247 ----- -0.720 -0.323 0.756 RESID 33 (D): -2.126 -0.075 ----- -2.565 -2.778 -0.863 RESID 34 (N): -4.143 -0.511 ----- 1.021 -3.401 0.743 RESID 35 (S): -2.834 0.285 ----- -3.539 0.228 -0.809 RESID 36 (N): 0.350 ----- ----- -1.424 1.724 0.451 RESID 37 (S): -4.137 0.081 ----- -0.962 -0.809 0.225 RESID 38 (D): -4.926 0.121 ----- 0.187 -0.792 0.152 RESID 39 (I): 0.541 1.174 ----- -2.678 1.124 0.054 RESID 40 (T): 6.261 0.179 ----- ----- -0.120 0.647 RESID 41 (D): -4.999 -1.106 ----- -0.429 -2.086 0.173 RESID 42 (Q): -1.228 0.193 ----- -0.479 2.629 -0.084 RESID 43 (V): -10.692 -0.164 ----- -4.347 -1.156 -1.204 RESID 44 (T): -9.529 -0.191 ----- -0.553 -0.059 0.400 RESID 45 (W): 6.404 -0.343 ----- 0.842 -0.776 2.368 RESID 46 (D): 0.734 -0.130 ----- -1.804 -0.075 0.761 RESID 47 (S): -3.043 0.258 ----- -4.098 -0.421 -0.024 RESID 48 (S): 1.151 -0.249 ----- 1.056 -2.368 0.131 RESID 49 (N): 1.734 0.347 ----- -1.970 -1.090 -0.711 RESID 50 (T): 7.727 -0.032 ----- -0.221 -2.284 0.723 RESID 51 (D): -3.880 -0.048 ----- -1.834 -1.791 -0.234 RESID 52 (I): 0.334 -0.396 ----- 0.746 0.213 -0.735 RESID 53 (L): -7.321 0.113 ----- 0.095 3.230 -0.304 RESID 54 (S): 1.612 0.269 ----- -2.842 -0.791 -0.204 RESID 55 (I): -1.241 0.793 ----- -0.964 1.338 0.939 RESID 56 (S): -2.538 0.146 ----- -0.269 -2.110 -0.694 RESID 57 (N): 0.252 0.117 ----- -0.756 0.271 0.228 RESID 58 (A): 2.312 -0.514 ----- -0.686 -1.084 0.143 RESID 59 (S): -2.286 0.221 ----- -0.464 -1.695 -0.263 RESID 60 (D): -2.400 -0.133 ----- -2.326 -1.045 -0.036 RESID 61 (S): -2.896 0.586 ----- -4.186 -0.415 -0.991 RESID 62 (H): -5.361 -0.578 ----- 0.014 -2.875 -0.099 RESID 63 (G): 1.791 ----- ----- -0.061 ----- 0.910 RESID 64 (L): -1.941 -0.676 ----- 1.421 0.139 -0.258 RESID 65 (A): -19.483 0.768 ----- -0.868 1.089 1.091 RESID 66 (S): -4.460 -0.626 ----- 0.065 -1.562 0.240 RESID 67 (T): -5.294 -0.412 ----- -1.664 -2.830 0.058 RESID 68 (L): -1.709 -0.388 ----- -0.118 -1.055 0.436 RESID 69 (N): -4.408 -0.245 ----- 0.171 1.560 -0.288 RESID 70 (Q): -5.022 -0.533 ----- -0.897 0.676 -0.323 RESID 71 (G): -2.125 ----- ----- -2.381 ----- 0.404 RESID 72 (N): -2.052 0.493 ----- -0.936 -1.366 0.081 RESID 73 (V): -6.306 0.216 ----- -2.129 -0.386 -0.257 RESID 74 (K): -3.010 0.483 ----- -0.993 -0.572 0.209 RESID 75 (V): 6.823 -0.265 ----- 0.484 -0.749 0.828 RESID 76 (T): 0.194 0.340 ----- -1.145 0.156 -0.060 RESID 77 (A): -1.262 -1.043 ----- -2.597 -2.055 0.338 RESID 78 (S): -3.094 0.505 ----- -1.773 0.054 -0.121 RESID 79 (I): -3.939 -0.414 ----- 1.483 -2.827 0.681 RESID 80 (G): 3.032 ----- ----- -0.822 ----- 0.136 RESID 81 (G): -0.084 ----- ----- -0.176 ----- 0.200 RESID 82 (I): 1.974 -0.003 ----- -1.599 -3.185 0.731 RESID 83 (Q): -2.417 0.713 ----- -0.856 0.384 0.136 RESID 84 (G): 1.668 ----- ----- -0.730 ----- 0.299 RESID 85 (S): -2.778 0.872 ----- -1.314 0.661 0.255 RESID 86 (T): -1.720 -0.020 ----- -0.192 -1.023 0.477 RESID 87 (D): 0.583 0.425 ----- 0.390 -1.509 -0.315 RESID 88 (F): -0.820 -0.232 ----- 0.383 0.454 -0.063 RESID 89 (K): 1.152 0.315 ----- -1.554 0.712 -0.955 RESID 90 (V): -1.855 -0.120 ----- -1.142 -0.766 0.954 RESID 91 (T): 0.649 -0.017 ----- -1.363 -1.531 0.868 DATA CS_STAT_INFO N RMS: 4.023 ppm Count: 88 Average Difference: 1.044 +/- 3.908 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 94 Average Difference: 0.015 +/- 0.449 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: 1.563 ppm Count: 88 Average Difference: 0.926 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 83 Average Difference: 0.670 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 88 Average Difference: -0.175 +/- 0.599 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.618 -0.347 RESID 2 (P): CA 61.221 61.221 62.582 -1.361 RESID 2 (P): CB 31.416 31.416 32.500 -1.084 RESID 3 (A): N 123.801 123.801 123.475 0.326 RESID 3 (A): HA 4.206 4.206 4.175 0.031 RESID 3 (A): CA 51.395 51.395 52.015 -0.620 RESID 3 (A): CB 18.840 18.840 19.416 -0.576 RESID 3 (A): H 8.647 8.647 8.161 0.486 RESID 4 (A): N 124.058 124.058 120.646 3.412 RESID 4 (A): HA 4.679 4.679 4.346 0.333 RESID 4 (A): CA 50.022 50.022 51.667 -1.645 RESID 4 (A): CB 19.897 19.897 19.603 0.294 RESID 4 (A): H 8.239 8.239 8.188 0.051 RESID 5 (L): N 124.019 124.019 121.479 2.540 RESID 5 (L): HA 3.372 3.372 4.136 -0.764 RESID 5 (L): CA 55.008 55.008 55.464 -0.456 RESID 5 (L): CB 41.242 41.242 42.554 -1.312 RESID 5 (L): H 8.560 8.560 8.442 0.118 RESID 6 (V): N 123.358 123.358 117.666 5.692 RESID 6 (V): HA 4.101 4.101 4.429 -0.328 RESID 6 (V): CA 62.340 62.340 62.473 -0.133 RESID 6 (V): CB 32.948 32.948 33.971 -1.023 RESID 6 (V): H 9.119 9.119 8.356 0.763 RESID 7 (S): N 112.139 112.139 111.348 0.791 RESID 7 (S): HA 4.445 4.445 4.858 -0.413 RESID 7 (S): CA 56.349 56.349 58.438 -2.090 RESID 7 (S): CB 64.361 64.361 65.418 -1.057 RESID 7 (S): H 7.680 7.680 7.943 -0.263 RESID 8 (I): N 118.677 118.677 120.771 -2.094 RESID 8 (I): HA 4.681 4.681 4.464 0.217 RESID 8 (I): CA 59.146 59.146 59.585 -0.439 RESID 8 (I): CB 41.674 41.674 41.974 -0.300 RESID 8 (I): H 8.354 8.354 8.663 -0.309 RESID 9 (S): N 121.319 121.319 124.606 -3.287 RESID 9 (S): HA 4.859 4.859 4.728 0.131 RESID 9 (S): CA 55.381 55.381 57.507 -2.126 RESID 9 (S): CB 64.243 64.243 63.593 0.650 RESID 9 (S): H 9.028 9.028 8.236 0.792 RESID 10 (V): N 127.508 127.508 125.901 1.607 RESID 10 (V): HA 5.051 5.051 4.293 0.758 RESID 10 (V): CA 60.912 60.912 61.061 -0.149 RESID 10 (V): CB 33.387 33.387 32.922 0.466 RESID 10 (V): H 8.911 8.911 8.495 0.416 RESID 11 (S): N 121.861 121.861 124.500 -2.639 RESID 11 (S): CB 64.373 64.373 62.952 1.421 RESID 11 (S): H 9.205 9.205 8.314 0.891 RESID 12 (P): HA 4.710 4.710 4.155 0.555 RESID 12 (P): CA 60.899 60.899 62.259 -1.360 RESID 12 (P): CB 34.089 34.089 32.121 1.968 RESID 13 (T): N 116.138 116.138 116.769 -0.631 RESID 13 (T): HA 4.766 4.766 4.312 0.454 RESID 13 (T): CA 60.153 60.153 61.003 -0.850 RESID 13 (T): CB 69.426 69.426 70.184 -0.758 RESID 13 (T): H 8.679 8.679 7.931 0.748 RESID 14 (N): N 124.457 124.457 124.499 -0.042 RESID 14 (N): HA 4.697 4.697 5.063 -0.366 RESID 14 (N): CA 53.128 53.128 52.211 0.917 RESID 14 (N): CB 36.593 36.593 38.657 -2.064 RESID 14 (N): H 8.710 8.710 8.688 0.022 RESID 15 (S): N 113.672 113.672 118.114 -4.442 RESID 15 (S): HA 4.651 4.651 4.761 -0.110 RESID 15 (S): CA 55.644 55.644 56.898 -1.254 RESID 15 (S): CB 63.953 63.953 65.369 -1.416 RESID 15 (S): H 9.127 9.127 8.485 0.642 RESID 16 (T): N 113.578 113.578 113.927 -0.349 RESID 16 (T): HA 4.975 4.975 4.824 0.151 RESID 16 (T): CA 58.445 58.445 60.632 -2.187 RESID 16 (T): CB 70.534 70.534 70.639 -0.105 RESID 16 (T): H 7.962 7.962 8.206 -0.244 RESID 17 (V): N 121.480 121.480 120.848 0.632 RESID 17 (V): HA 4.322 4.322 4.610 -0.288 RESID 17 (V): CA 59.937 59.937 59.905 0.032 RESID 17 (V): CB 35.404 35.404 34.949 0.455 RESID 17 (V): H 7.969 7.969 8.882 -0.913 RESID 18 (A): N 126.013 126.013 126.874 -0.861 RESID 18 (A): HA 4.175 4.175 4.497 -0.322 RESID 18 (A): CA 50.963 50.963 51.853 -0.890 RESID 18 (A): CB 18.922 18.922 19.748 -0.826 RESID 18 (A): H 7.756 7.756 8.357 -0.601 RESID 19 (K): N 119.740 119.740 122.714 -2.974 RESID 19 (K): HA 3.489 3.489 4.152 -0.663 RESID 19 (K): CA 57.772 57.772 57.216 0.556 RESID 19 (K): CB 31.602 31.602 32.587 -0.985 RESID 19 (K): H 7.892 7.892 8.464 -0.572 RESID 20 (G): N 116.706 116.706 112.988 3.718 RESID 20 (G): CA 43.763 43.763 45.662 -1.899 RESID 20 (G): H 8.615 8.615 8.558 0.057 RESID 21 (L): N 123.004 123.004 124.399 -1.395 RESID 21 (L): HA 4.590 4.590 4.631 -0.041 RESID 21 (L): CA 53.365 53.365 53.875 -0.510 RESID 21 (L): CB 40.962 40.962 46.361 -5.399 RESID 21 (L): H 8.013 8.013 7.726 0.287 RESID 22 (Q): N 117.502 117.502 117.205 0.297 RESID 22 (Q): HA 5.126 5.126 5.183 -0.057 RESID 22 (Q): CA 53.669 53.669 54.863 -1.194 RESID 22 (Q): CB 30.914 30.914 31.777 -0.863 RESID 22 (Q): H 8.223 8.223 8.299 -0.076 RESID 23 (E): N 118.123 118.123 123.454 -5.331 RESID 23 (E): HA 4.562 4.562 4.763 -0.201 RESID 23 (E): CA 52.867 52.867 54.953 -2.086 RESID 23 (E): CB 32.874 32.874 33.581 -0.707 RESID 23 (E): H 8.188 8.188 8.873 -0.685 RESID 24 (N): N 125.843 125.843 120.389 5.454 RESID 24 (N): HA 4.777 4.777 5.866 -1.089 RESID 24 (N): CA 52.511 52.511 52.317 0.194 RESID 24 (N): CB 39.746 39.746 39.901 -0.155 RESID 24 (N): H 9.391 9.391 8.639 0.752 RESID 25 (F): N 122.822 122.822 120.862 1.960 RESID 25 (F): HA 4.650 4.650 4.832 -0.182 RESID 25 (F): CA 57.123 57.123 56.405 0.718 RESID 25 (F): CB 39.059 39.059 43.450 -4.391 RESID 25 (F): H 8.059 8.059 9.025 -0.966 RESID 26 (K): N 119.114 119.114 118.981 0.133 RESID 26 (K): HA 5.244 5.244 4.638 0.606 RESID 26 (K): CA 52.976 52.976 56.111 -3.135 RESID 26 (K): CB 34.661 34.661 36.005 -1.344 RESID 26 (K): H 9.255 9.255 8.734 0.521 RESID 27 (A): N 125.586 125.586 128.553 -2.967 RESID 27 (A): HA 5.263 5.263 5.140 0.123 RESID 27 (A): CA 48.817 48.817 51.264 -2.447 RESID 27 (A): CB 21.160 21.160 21.957 -0.797 RESID 27 (A): H 9.119 9.119 8.682 0.437 RESID 28 (T): N 120.628 120.628 119.661 0.967 RESID 28 (T): HA 4.843 4.843 4.702 0.141 RESID 28 (T): CA 60.566 60.566 60.170 0.396 RESID 28 (T): CB 69.478 69.478 69.930 -0.452 RESID 28 (T): H 9.061 9.061 7.941 1.120 RESID 29 (G): N 115.787 115.787 115.574 0.213 RESID 29 (G): CA 44.316 44.316 43.652 0.664 RESID 29 (G): H 9.663 9.663 8.122 1.541 RESID 30 (I): N 123.084 123.084 120.235 2.849 RESID 30 (I): HA 4.781 4.781 4.215 0.566 RESID 30 (I): CA 59.388 59.388 59.973 -0.585 RESID 30 (I): CB 36.883 36.883 38.307 -1.424 RESID 30 (I): H 7.914 7.914 7.543 0.371 RESID 31 (F): N 125.209 125.209 123.676 1.533 RESID 31 (F): HA 5.370 5.370 4.933 0.437 RESID 31 (F): CA 56.487 56.487 56.170 0.317 RESID 31 (F): CB 41.153 41.153 41.210 -0.057 RESID 31 (F): H 8.316 8.316 7.843 0.473 RESID 32 (T): N 113.843 113.843 116.120 -2.277 RESID 32 (T): HA 4.409 4.409 4.209 0.200 RESID 32 (T): CA 64.157 64.157 65.111 -0.953 RESID 32 (T): CB 68.540 68.540 68.472 0.068 RESID 32 (T): H 9.335 9.335 8.638 0.697 RESID 33 (D): N 118.799 118.799 119.195 -0.396 RESID 33 (D): HA 4.622 4.622 4.678 -0.056 RESID 33 (D): CA 51.963 51.963 53.465 -1.502 RESID 33 (D): CB 38.494 38.494 40.437 -1.942 RESID 33 (D): H 7.689 7.689 8.243 -0.554 RESID 34 (N): N 112.999 112.999 116.786 -3.787 RESID 34 (N): HA 4.350 4.350 4.404 -0.054 RESID 34 (N): CA 54.346 54.346 54.068 0.278 RESID 34 (N): CB 36.490 36.490 36.887 -0.397 RESID 34 (N): H 8.370 8.370 7.780 0.590 RESID 35 (S): N 115.544 115.544 115.840 -0.296 RESID 35 (S): HA 4.410 4.410 4.028 0.382 RESID 35 (S): CA 57.882 57.882 58.952 -1.070 RESID 35 (S): CB 63.770 63.770 63.373 0.397 RESID 35 (S): H 7.990 7.990 8.439 -0.449 RESID 36 (N): N 116.055 116.055 123.827 -7.772 RESID 36 (N): CA 50.674 50.674 51.910 -1.236 RESID 36 (N): CB 41.799 41.799 42.527 -0.728 RESID 36 (N): H 8.518 8.518 7.750 0.768 RESID 37 (S): N 113.193 113.193 114.680 -1.487 RESID 37 (S): HA 4.719 4.719 4.490 0.229 RESID 37 (S): CA 56.801 56.801 58.104 -1.303 RESID 37 (S): CB 64.872 64.872 64.428 0.444 RESID 37 (S): H 8.667 8.667 8.528 0.139 RESID 38 (D): N 123.964 123.964 120.843 3.121 RESID 38 (D): HA 4.982 4.982 4.613 0.369 RESID 38 (D): CA 54.201 54.201 55.681 -1.480 RESID 38 (D): CB 39.929 39.929 40.848 -0.919 RESID 38 (D): H 8.849 8.849 8.152 0.697 RESID 39 (I): N 121.214 121.214 125.249 -4.035 RESID 39 (I): HA 4.876 4.876 4.166 0.710 RESID 39 (I): CA 59.707 59.707 62.797 -3.090 RESID 39 (I): CB 37.086 37.086 39.215 -2.129 RESID 39 (I): H 8.816 8.816 8.027 0.789 RESID 40 (T): N 122.861 122.861 118.438 4.423 RESID 40 (T): HA 4.289 4.289 4.080 0.209 RESID 40 (T): CB 68.527 68.527 68.998 -0.471 RESID 40 (T): H 8.679 8.679 8.272 0.407 RESID 41 (D): N 114.076 114.076 117.961 -3.885 RESID 41 (D): HA 3.697 3.697 4.598 -0.901 RESID 41 (D): CA 53.478 53.478 53.627 -0.149 RESID 41 (D): CB 38.718 38.718 40.752 -2.034 RESID 41 (D): H 8.539 8.539 8.276 0.263 RESID 42 (Q): N 117.086 117.086 118.908 -1.822 RESID 42 (Q): HA 4.146 4.146 3.914 0.232 RESID 42 (Q): CA 55.536 55.536 56.270 -0.734 RESID 42 (Q): CB 30.216 30.216 28.022 2.194 RESID 42 (Q): H 7.718 7.718 8.037 -0.319 RESID 43 (V): N 109.916 109.916 121.236 -11.320 RESID 43 (V): HA 4.091 4.091 3.872 0.219 RESID 43 (V): CA 58.840 58.840 64.110 -5.270 RESID 43 (V): CB 31.273 31.273 32.262 -0.989 RESID 43 (V): H 6.902 6.902 8.092 -1.190 RESID 44 (T): N 116.270 116.270 120.360 -4.090 RESID 44 (T): HA 4.311 4.311 4.665 -0.354 RESID 44 (T): CA 61.651 61.651 61.129 0.522 RESID 44 (T): CB 68.890 68.890 68.555 0.335 RESID 44 (T): H 8.787 8.787 8.324 0.463 RESID 45 (W): N 132.099 132.099 125.792 6.307 RESID 45 (W): HA 5.246 5.246 5.479 -0.233 RESID 45 (W): CA 55.387 55.387 54.767 0.620 RESID 45 (W): CB 30.077 30.077 31.792 -1.715 RESID 45 (W): H 10.351 10.351 8.283 2.068 RESID 46 (D): N 121.897 121.897 120.752 1.145 RESID 46 (D): HA 4.859 4.859 4.563 0.296 RESID 46 (D): CA 52.797 52.797 53.698 -0.901 RESID 46 (D): CB 45.075 45.075 44.637 0.438 RESID 46 (D): H 9.471 9.471 7.919 1.552 RESID 47 (S): N 113.805 113.805 114.395 -0.590 RESID 47 (S): HA 5.044 5.044 4.628 0.416 RESID 47 (S): CA 53.059 53.059 56.887 -3.828 RESID 47 (S): CB 64.880 64.880 65.213 -0.333 RESID 47 (S): H 8.502 8.502 8.113 0.389 RESID 48 (S): N 119.614 119.614 117.380 2.234 RESID 48 (S): HA 4.281 4.281 4.637 -0.356 RESID 48 (S): CA 59.404 59.404 56.780 2.624 RESID 48 (S): CB 62.026 62.026 64.238 -2.212 RESID 48 (S): H 8.518 8.518 8.287 0.231 RESID 49 (N): N 118.260 118.260 124.001 -5.741 RESID 49 (N): HA 4.895 4.895 5.045 -0.150 RESID 49 (N): CA 52.841 52.841 52.365 0.476 RESID 49 (N): CB 37.720 37.720 42.261 -4.541 RESID 49 (N): H 7.816 7.816 8.672 -0.856 RESID 50 (T): N 119.289 119.289 112.330 6.959 RESID 50 (T): HA 4.567 4.567 4.469 0.098 RESID 50 (T): CA 62.137 62.137 63.060 -0.923 RESID 50 (T): CB 67.100 67.100 69.028 -1.928 RESID 50 (T): H 9.048 9.048 8.306 0.742 RESID 51 (D): N 118.825 118.825 119.852 -1.027 RESID 51 (D): HA 4.577 4.577 4.612 -0.035 RESID 51 (D): CA 54.690 54.690 54.764 -0.074 RESID 51 (D): CB 39.658 39.658 42.008 -2.350 RESID 51 (D): H 8.251 8.251 8.082 0.169 RESID 52 (I): N 118.410 118.410 121.606 -3.196 RESID 52 (I): HA 3.926 3.926 4.424 -0.498 RESID 52 (I): CA 61.681 61.681 60.002 1.679 RESID 52 (I): CB 38.896 38.896 41.180 -2.284 RESID 52 (I): H 7.169 7.169 7.904 -0.735 RESID 53 (L): N 120.129 120.129 123.267 -3.138 RESID 53 (L): HA 5.022 5.022 4.713 0.309 RESID 53 (L): CA 53.281 53.281 54.525 -1.244 RESID 53 (L): CB 46.405 46.405 44.985 1.420 RESID 53 (L): H 7.876 7.876 8.246 -0.370 RESID 54 (S): N 122.249 122.249 118.595 3.654 RESID 54 (S): HA 4.954 4.954 4.797 0.157 RESID 54 (S): CA 54.724 54.724 56.771 -2.047 RESID 54 (S): CB 64.417 64.417 65.122 -0.705 RESID 54 (S): H 8.650 8.650 8.768 -0.118 RESID 55 (I): N 123.973 123.973 121.034 2.939 RESID 55 (I): HA 4.902 4.902 4.655 0.247 RESID 55 (I): CA 58.868 58.868 59.728 -0.860 RESID 55 (I): CB 41.418 41.418 39.726 1.692 RESID 55 (I): H 9.081 9.081 8.268 0.813 RESID 56 (S): N 119.541 119.541 122.097 -2.556 RESID 56 (S): HA 4.384 4.384 4.840 -0.456 RESID 56 (S): CA 56.626 56.626 56.858 -0.232 RESID 56 (S): CB 63.106 63.106 65.309 -2.203 RESID 56 (S): H 7.905 7.905 8.950 -1.045 RESID 57 (N): N 124.208 124.208 125.163 -0.955 RESID 57 (N): HA 5.016 5.016 4.608 0.408 RESID 57 (N): CA 52.469 52.469 52.831 -0.361 RESID 57 (N): CB 40.090 40.090 38.401 1.689 RESID 57 (N): H 8.945 8.945 8.931 0.014 RESID 58 (A): N 124.301 124.301 126.345 -2.044 RESID 58 (A): HA 4.134 4.134 4.138 -0.004 RESID 58 (A): CA 51.287 51.287 52.382 -1.095 RESID 58 (A): CB 18.354 18.354 19.055 -0.701 RESID 58 (A): H 8.150 8.150 7.966 0.184 RESID 59 (S): N 113.293 113.293 118.492 -5.199 RESID 59 (S): HA 4.706 4.706 4.069 0.637 RESID 59 (S): CA 60.003 60.003 60.006 -0.003 RESID 59 (S): CB 62.574 62.574 63.304 -0.730 RESID 59 (S): H 8.377 8.377 8.481 -0.104 RESID 60 (D): N 116.272 116.272 121.084 -4.812 RESID 60 (D): HA 4.671 4.671 4.352 0.319 RESID 60 (D): CA 52.759 52.759 56.532 -3.773 RESID 60 (D): CB 39.712 39.712 40.958 -1.246 RESID 60 (D): H 8.310 8.310 8.192 0.118 RESID 61 (S): N 112.651 112.651 107.880 4.771 RESID 61 (S): HA 4.630 4.630 4.644 -0.014 RESID 61 (S): CA 56.180 56.180 58.758 -2.578 RESID 61 (S): CB 61.843 61.843 63.823 -1.980 RESID 61 (S): H 7.588 7.588 7.601 -0.013 RESID 62 (H): N 119.790 119.790 120.581 -0.791 RESID 62 (H): HA 4.046 4.046 4.963 -0.917 RESID 62 (H): CA 56.919 56.919 54.852 2.067 RESID 62 (H): CB 27.524 27.524 29.901 -2.377 RESID 62 (H): H 8.030 8.030 7.515 0.515 RESID 63 (G): N 113.297 113.297 109.261 4.036 RESID 63 (G): CA 43.653 43.653 44.229 -0.576 RESID 63 (G): H 8.733 8.733 8.573 0.160 RESID 64 (L): N 120.663 120.663 119.183 1.480 RESID 64 (L): HA 4.386 4.386 5.543 -1.157 RESID 64 (L): CA 54.893 54.893 53.669 1.224 RESID 64 (L): CB 41.463 41.463 44.969 -3.506 RESID 64 (L): H 7.680 7.680 7.820 -0.140 RESID 65 (A): N 108.347 108.347 125.628 -17.281 RESID 65 (A): HA 5.402 5.402 4.669 0.733 RESID 65 (A): CA 49.267 49.267 50.709 -1.442 RESID 65 (A): CB 21.555 21.555 21.360 0.195 RESID 65 (A): H 9.874 9.874 9.088 0.786 RESID 66 (S): N 115.950 115.950 119.934 -3.984 RESID 66 (S): HA 4.906 4.906 5.602 -0.696 RESID 66 (S): CA 56.645 56.645 56.471 0.173 RESID 66 (S): CB 63.823 63.823 65.518 -1.695 RESID 66 (S): H 8.938 8.938 8.678 0.260 RESID 67 (T): N 113.595 113.595 118.523 -4.928 RESID 67 (T): HA 4.649 4.649 4.640 0.009 RESID 67 (T): CA 59.216 59.216 61.205 -1.988 RESID 67 (T): CB 69.006 69.006 71.608 -2.602 RESID 67 (T): H 8.257 8.257 8.166 0.091 RESID 68 (L): N 124.152 124.152 125.891 -1.739 RESID 68 (L): HA 4.362 4.362 4.690 -0.328 RESID 68 (L): CA 55.112 55.112 55.243 -0.131 RESID 68 (L): CB 42.915 42.915 42.987 -0.072 RESID 68 (L): H 8.616 8.616 8.425 0.191 RESID 69 (N): N 115.820 115.820 121.165 -5.345 RESID 69 (N): HA 4.660 4.660 4.850 -0.190 RESID 69 (N): CA 51.456 51.456 51.943 -0.487 RESID 69 (N): CB 42.306 42.306 40.805 1.501 RESID 69 (N): H 7.965 7.965 8.091 -0.126 RESID 70 (Q): N 114.562 114.562 118.196 -3.634 RESID 70 (Q): HA 3.926 3.926 4.518 -0.592 RESID 70 (Q): CA 55.237 55.237 55.248 -0.011 RESID 70 (Q): CB 29.006 29.006 28.370 0.636 RESID 70 (Q): H 8.287 8.287 8.557 -0.270 RESID 71 (G): N 108.005 108.005 113.667 -5.662 RESID 71 (G): CA 43.686 43.686 45.771 -2.085 RESID 71 (G): H 8.520 8.520 8.714 -0.194 RESID 72 (N): N 117.787 117.787 119.530 -1.743 RESID 72 (N): HA 5.473 5.473 4.969 0.504 RESID 72 (N): CA 51.691 51.691 52.156 -0.465 RESID 72 (N): CB 39.896 39.896 41.059 -1.163 RESID 72 (N): H 8.420 8.420 8.436 -0.016 RESID 73 (V): N 115.846 115.846 120.314 -4.468 RESID 73 (V): HA 4.527 4.527 4.844 -0.317 RESID 73 (V): CA 58.975 58.975 59.919 -0.944 RESID 73 (V): CB 35.179 35.179 35.410 -0.231 RESID 73 (V): H 8.990 8.990 9.075 -0.085 RESID 74 (K): N 123.195 123.195 127.605 -4.410 RESID 74 (K): HA 5.154 5.154 4.739 0.415 RESID 74 (K): CA 53.881 53.881 54.486 -0.605 RESID 74 (K): CB 33.597 33.597 33.962 -0.365 RESID 74 (K): H 8.715 8.715 8.252 0.463 RESID 75 (V): N 129.521 129.521 127.305 2.216 RESID 75 (V): HA 4.543 4.543 4.941 -0.398 RESID 75 (V): CA 60.816 60.816 60.740 0.076 RESID 75 (V): CB 32.483 32.483 33.288 -0.805 RESID 75 (V): H 8.975 8.975 8.117 0.858 RESID 76 (T): N 120.544 120.544 119.620 0.924 RESID 76 (T): HA 5.067 5.067 4.985 0.082 RESID 76 (T): CA 59.783 59.783 60.610 -0.827 RESID 76 (T): CB 70.733 70.733 71.671 -0.938 RESID 76 (T): H 8.650 8.650 8.084 0.566 RESID 77 (A): N 126.453 126.453 125.884 0.569 RESID 77 (A): HA 4.380 4.380 5.392 -1.012 RESID 77 (A): CA 48.430 48.430 51.539 -3.109 RESID 77 (A): CB 20.544 20.544 22.954 -2.410 RESID 77 (A): H 8.674 8.674 8.278 0.396 RESID 78 (S): N 113.566 113.566 116.856 -3.290 RESID 78 (S): HA 5.377 5.377 5.288 0.089 RESID 78 (S): CA 56.077 56.077 57.805 -1.728 RESID 78 (S): CB 65.730 65.730 66.222 -0.492 RESID 78 (S): H 8.116 8.116 8.348 -0.232 RESID 79 (I): N 121.070 121.070 123.843 -2.773 RESID 79 (I): HA 4.148 4.148 4.500 -0.352 RESID 79 (I): CA 61.124 61.124 59.920 1.204 RESID 79 (I): CB 38.809 38.809 40.634 -1.825 RESID 79 (I): H 8.446 8.446 8.721 -0.275 RESID 80 (G): N 117.155 117.155 117.687 -0.532 RESID 80 (G): CA 46.006 46.006 46.336 -0.330 RESID 80 (G): H 8.899 8.899 8.789 0.110 RESID 81 (G): N 110.715 110.715 109.779 0.936 RESID 81 (G): CA 44.378 44.378 44.625 -0.247 RESID 81 (G): H 8.742 8.742 8.656 0.086 RESID 82 (I): N 124.113 124.113 119.833 4.280 RESID 82 (I): HA 4.202 4.202 4.407 -0.205 RESID 82 (I): CA 59.033 59.033 60.769 -1.736 RESID 82 (I): CB 36.777 36.777 40.629 -3.852 RESID 82 (I): H 8.188 8.188 7.503 0.685 RESID 83 (Q): N 122.453 122.453 122.780 -0.327 RESID 83 (Q): HA 5.396 5.396 5.120 0.276 RESID 83 (Q): CA 53.020 53.020 54.666 -1.646 RESID 83 (Q): CB 32.515 32.515 32.672 -0.157 RESID 83 (Q): H 8.423 8.423 8.423 0.000 RESID 84 (G): N 111.436 111.436 107.751 3.685 RESID 84 (G): CA 43.698 43.698 43.979 -0.281 RESID 84 (G): H 8.931 8.931 8.798 0.133 RESID 85 (S): N 113.877 113.877 114.786 -0.909 RESID 85 (S): HA 5.843 5.843 5.017 0.826 RESID 85 (S): CA 56.264 56.264 57.294 -1.030 RESID 85 (S): CB 66.946 66.946 66.030 0.916 RESID 85 (S): H 8.710 8.710 8.270 0.440 RESID 86 (T): N 115.389 115.389 115.970 -0.581 RESID 86 (T): HA 4.772 4.772 4.525 0.247 RESID 86 (T): CA 60.313 60.313 61.028 -0.715 RESID 86 (T): CB 69.852 69.852 70.889 -1.037 RESID 86 (T): H 8.854 8.854 8.504 0.350 RESID 87 (D): N 124.622 124.622 124.019 0.603 RESID 87 (D): HA 5.438 5.438 4.864 0.574 RESID 87 (D): CA 53.796 53.796 53.227 0.569 RESID 87 (D): CB 42.010 42.010 42.941 -0.931 RESID 87 (D): H 7.953 7.953 8.228 -0.275 RESID 88 (F): N 123.577 123.577 123.699 -0.122 RESID 88 (F): HA 4.933 4.933 5.679 -0.746 RESID 88 (F): CA 56.968 56.968 55.887 1.081 RESID 88 (F): CB 42.884 42.884 43.666 -0.782 RESID 88 (F): H 9.094 9.094 8.648 0.446 RESID 89 (K): N 126.966 126.966 123.990 2.976 RESID 89 (K): HA 5.037 5.037 4.804 0.233 RESID 89 (K): CA 53.889 53.889 55.641 -1.752 RESID 89 (K): CB 34.669 34.669 35.656 -0.987 RESID 89 (K): H 7.269 7.269 8.631 -1.362 RESID 90 (V): N 126.146 126.146 128.136 -1.990 RESID 90 (V): HA 5.008 5.008 5.316 -0.308 RESID 90 (V): CA 59.547 59.547 59.108 0.439 RESID 90 (V): CB 30.948 30.948 34.791 -3.843 RESID 90 (V): H 9.086 9.086 8.232 0.854 RESID 91 (T): N 120.506 120.506 122.215 -1.709 RESID 91 (T): HA 4.568 4.568 4.487 0.081 RESID 91 (T): CA 59.348 59.348 61.661 -2.313 RESID 91 (T): CB 68.970 68.970 69.860 -0.890 RESID 91 (T): H 8.757 8.757 8.157 0.600 N HA C CA CB H RESID 3 (A): 0.326 0.031 ----- -0.620 -0.576 0.486 RESID 4 (A): 3.412 0.333 ----- -1.645 0.294 0.051 RESID 5 (L): 2.540 -0.764 ----- -0.456 -1.312 0.118 RESID 6 (V): 5.692 -0.328 ----- -0.133 -1.023 0.763 RESID 7 (S): 0.791 -0.413 ----- -2.090 -1.057 -0.263 RESID 8 (I): -2.094 0.217 ----- -0.439 -0.300 -0.309 RESID 9 (S): -3.287 0.131 ----- -2.126 0.650 0.792 RESID 10 (V): 1.607 0.758 ----- -0.149 0.466 0.416 RESID 11 (S): -2.639 ----- ----- ----- 1.421 0.891 RESID 12 (P): ----- 0.555 ----- -1.360 1.968 ----- RESID 13 (T): -0.631 0.454 ----- -0.850 -0.758 0.748 RESID 14 (N): -0.042 -0.366 ----- 0.917 -2.064 0.022 RESID 15 (S): -4.442 -0.110 ----- -1.254 -1.416 0.642 RESID 16 (T): -0.349 0.151 ----- -2.187 -0.105 -0.244 RESID 17 (V): 0.632 -0.288 ----- 0.032 0.455 -0.913 RESID 18 (A): -0.861 -0.322 ----- -0.890 -0.826 -0.601 RESID 19 (K): -2.974 -0.663 ----- 0.556 -0.985 -0.572 RESID 20 (G): 3.718 ----- ----- -1.899 ----- 0.057 RESID 21 (L): -1.395 -0.041 ----- -0.510 -5.399 0.287 RESID 22 (Q): 0.297 -0.057 ----- -1.194 -0.863 -0.076 RESID 23 (E): -5.331 -0.201 ----- -2.086 -0.707 -0.685 RESID 24 (N): 5.454 -1.089 ----- 0.194 -0.155 0.752 RESID 25 (F): 1.960 -0.182 ----- 0.718 -4.391 -0.966 RESID 26 (K): 0.133 0.606 ----- -3.135 -1.344 0.521 RESID 27 (A): -2.967 0.123 ----- -2.447 -0.797 0.437 RESID 28 (T): 0.967 0.141 ----- 0.396 -0.452 1.120 RESID 29 (G): 0.213 ----- ----- 0.664 ----- 1.541 RESID 30 (I): 2.849 0.566 ----- -0.585 -1.424 0.371 RESID 31 (F): 1.533 0.437 ----- 0.317 -0.057 0.473 RESID 32 (T): -2.277 0.200 ----- -0.953 0.068 0.697 RESID 33 (D): -0.396 -0.056 ----- -1.502 -1.942 -0.554 RESID 34 (N): -3.787 -0.054 ----- 0.278 -0.397 0.590 RESID 35 (S): -0.296 0.382 ----- -1.070 0.397 -0.449 RESID 36 (N): -7.772 ----- ----- -1.236 -0.728 0.768 RESID 37 (S): -1.487 0.229 ----- -1.303 0.444 0.139 RESID 38 (D): 3.121 0.369 ----- -1.480 -0.919 0.697 RESID 39 (I): -4.035 0.710 ----- -3.090 -2.129 0.789 RESID 40 (T): 4.423 0.209 ----- ----- -0.471 0.407 RESID 41 (D): -3.885 -0.901 ----- -0.149 -2.034 0.263 RESID 42 (Q): -1.822 0.232 ----- -0.734 2.194 -0.319 RESID 43 (V): -11.320 0.219 ----- -5.270 -0.989 -1.190 RESID 44 (T): -4.090 -0.354 ----- 0.522 0.335 0.463 RESID 45 (W): 6.307 -0.233 ----- 0.620 -1.715 2.068 RESID 46 (D): 1.145 0.296 ----- -0.901 0.438 1.552 RESID 47 (S): -0.590 0.416 ----- -3.828 -0.333 0.389 RESID 48 (S): 2.234 -0.356 ----- 2.624 -2.212 0.231 RESID 49 (N): -5.741 -0.150 ----- 0.476 -4.541 -0.856 RESID 50 (T): 6.959 0.098 ----- -0.923 -1.928 0.742 RESID 51 (D): -1.027 -0.035 ----- -0.074 -2.350 0.169 RESID 52 (I): -3.196 -0.498 ----- 1.679 -2.284 -0.735 RESID 53 (L): -3.138 0.309 ----- -1.244 1.420 -0.370 RESID 54 (S): 3.654 0.157 ----- -2.047 -0.705 -0.118 RESID 55 (I): 2.939 0.247 ----- -0.860 1.692 0.813 RESID 56 (S): -2.556 -0.456 ----- -0.232 -2.203 -1.045 RESID 57 (N): -0.955 0.408 ----- -0.361 1.689 0.014 RESID 58 (A): -2.044 -0.004 ----- -1.095 -0.701 0.184 RESID 59 (S): -5.199 0.637 ----- -0.003 -0.730 -0.104 RESID 60 (D): -4.812 0.319 ----- -3.773 -1.246 0.118 RESID 61 (S): 4.771 -0.014 ----- -2.578 -1.980 -0.013 RESID 62 (H): -0.791 -0.917 ----- 2.067 -2.377 0.515 RESID 63 (G): 4.036 ----- ----- -0.576 ----- 0.160 RESID 64 (L): 1.480 -1.157 ----- 1.224 -3.506 -0.140 RESID 65 (A): -17.281 0.733 ----- -1.442 0.195 0.786 RESID 66 (S): -3.984 -0.696 ----- 0.173 -1.695 0.260 RESID 67 (T): -4.928 0.009 ----- -1.988 -2.602 0.091 RESID 68 (L): -1.739 -0.328 ----- -0.131 -0.072 0.191 RESID 69 (N): -5.345 -0.190 ----- -0.487 1.501 -0.126 RESID 70 (Q): -3.634 -0.592 ----- -0.011 0.636 -0.270 RESID 71 (G): -5.662 ----- ----- -2.085 ----- -0.194 RESID 72 (N): -1.743 0.504 ----- -0.465 -1.163 -0.016 RESID 73 (V): -4.468 -0.317 ----- -0.944 -0.231 -0.085 RESID 74 (K): -4.410 0.415 ----- -0.605 -0.365 0.463 RESID 75 (V): 2.216 -0.398 ----- 0.076 -0.805 0.858 RESID 76 (T): 0.924 0.082 ----- -0.827 -0.938 0.566 RESID 77 (A): 0.569 -1.012 ----- -3.109 -2.410 0.396 RESID 78 (S): -3.290 0.089 ----- -1.728 -0.492 -0.232 RESID 79 (I): -2.773 -0.352 ----- 1.204 -1.825 -0.275 RESID 80 (G): -0.532 ----- ----- -0.330 ----- 0.110 RESID 81 (G): 0.936 ----- ----- -0.247 ----- 0.086 RESID 82 (I): 4.280 -0.205 ----- -1.736 -3.852 0.685 RESID 83 (Q): -0.327 0.276 ----- -1.646 -0.157 0.000 RESID 84 (G): 3.685 ----- ----- -0.281 ----- 0.133 RESID 85 (S): -0.909 0.826 ----- -1.030 0.916 0.440 RESID 86 (T): -0.581 0.247 ----- -0.715 -1.037 0.350 RESID 87 (D): 0.603 0.574 ----- 0.569 -0.931 -0.275 RESID 88 (F): -0.122 -0.746 ----- 1.081 -0.782 0.446 RESID 89 (K): 2.976 0.233 ----- -1.752 -0.987 -1.362 RESID 90 (V): -1.990 -0.308 ----- 0.439 -3.843 0.854 RESID 91 (T): -1.709 0.081 ----- -2.313 -0.890 0.600 DATA CS_STAT_INFO N RMS: 3.848 ppm Count: 88 Average Difference: 0.844 +/- 3.776 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 94 Average Difference: 0.040 +/- 0.476 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: 1.531 ppm Count: 88 Average Difference: 0.793 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 83 Average Difference: 0.885 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 88 Average Difference: -0.184 +/- 0.599 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.562 -0.291 RESID 2 (P): CA 61.221 61.221 62.821 -1.600 RESID 2 (P): CB 31.416 31.416 32.558 -1.142 RESID 3 (A): N 123.801 123.801 123.205 0.596 RESID 3 (A): HA 4.206 4.206 4.505 -0.299 RESID 3 (A): CA 51.395 51.395 52.017 -0.622 RESID 3 (A): CB 18.840 18.840 19.976 -1.136 RESID 3 (A): H 8.647 8.647 8.503 0.144 RESID 4 (A): N 124.058 124.058 126.193 -2.135 RESID 4 (A): HA 4.679 4.679 4.321 0.358 RESID 4 (A): CA 50.022 50.022 51.916 -1.894 RESID 4 (A): CB 19.897 19.897 19.227 0.670 RESID 4 (A): H 8.239 8.239 8.051 0.188 RESID 5 (L): N 124.019 124.019 120.925 3.094 RESID 5 (L): HA 3.372 3.372 3.874 -0.502 RESID 5 (L): CA 55.008 55.008 55.618 -0.610 RESID 5 (L): CB 41.242 41.242 41.615 -0.373 RESID 5 (L): H 8.560 8.560 7.875 0.685 RESID 6 (V): N 123.358 123.358 123.082 0.276 RESID 6 (V): HA 4.101 4.101 4.343 -0.242 RESID 6 (V): CA 62.340 62.340 62.580 -0.240 RESID 6 (V): CB 32.948 32.948 33.726 -0.778 RESID 6 (V): H 9.119 9.119 9.039 0.080 RESID 7 (S): N 112.139 112.139 112.720 -0.581 RESID 7 (S): HA 4.445 4.445 4.746 -0.301 RESID 7 (S): CA 56.349 56.349 58.602 -2.253 RESID 7 (S): CB 64.361 64.361 65.981 -1.620 RESID 7 (S): H 7.680 7.680 7.660 0.020 RESID 8 (I): N 118.677 118.677 121.463 -2.786 RESID 8 (I): HA 4.681 4.681 4.798 -0.117 RESID 8 (I): CA 59.146 59.146 58.667 0.479 RESID 8 (I): CB 41.674 41.674 41.565 0.109 RESID 8 (I): H 8.354 8.354 8.544 -0.190 RESID 9 (S): N 121.319 121.319 119.539 1.780 RESID 9 (S): HA 4.859 4.859 4.830 0.029 RESID 9 (S): CA 55.381 55.381 56.717 -1.336 RESID 9 (S): CB 64.243 64.243 63.658 0.585 RESID 9 (S): H 9.028 9.028 8.683 0.345 RESID 10 (V): N 127.508 127.508 122.905 4.603 RESID 10 (V): HA 5.051 5.051 4.980 0.071 RESID 10 (V): CA 60.912 60.912 60.564 0.348 RESID 10 (V): CB 33.387 33.387 33.803 -0.416 RESID 10 (V): H 8.911 8.911 8.297 0.614 RESID 11 (S): N 121.861 121.861 121.663 0.198 RESID 11 (S): CB 64.373 64.373 63.708 0.665 RESID 11 (S): H 9.205 9.205 8.432 0.773 RESID 12 (P): HA 4.710 4.710 4.365 0.345 RESID 12 (P): CA 60.899 60.899 62.662 -1.763 RESID 12 (P): CB 34.089 34.089 32.229 1.860 RESID 13 (T): N 116.138 116.138 119.759 -3.621 RESID 13 (T): HA 4.766 4.766 4.499 0.267 RESID 13 (T): CA 60.153 60.153 61.235 -1.082 RESID 13 (T): CB 69.426 69.426 70.815 -1.389 RESID 13 (T): H 8.679 8.679 8.381 0.298 RESID 14 (N): N 124.457 124.457 124.944 -0.487 RESID 14 (N): HA 4.697 4.697 4.984 -0.287 RESID 14 (N): CA 53.128 53.128 52.571 0.557 RESID 14 (N): CB 36.593 36.593 38.005 -1.412 RESID 14 (N): H 8.710 8.710 8.835 -0.125 RESID 15 (S): N 113.672 113.672 117.493 -3.821 RESID 15 (S): HA 4.651 4.651 4.804 -0.153 RESID 15 (S): CA 55.644 55.644 56.657 -1.013 RESID 15 (S): CB 63.953 63.953 65.245 -1.292 RESID 15 (S): H 9.127 9.127 8.023 1.104 RESID 16 (T): N 113.578 113.578 114.257 -0.679 RESID 16 (T): HA 4.975 4.975 4.863 0.112 RESID 16 (T): CA 58.445 58.445 60.959 -2.514 RESID 16 (T): CB 70.534 70.534 70.127 0.407 RESID 16 (T): H 7.962 7.962 8.289 -0.327 RESID 17 (V): N 121.480 121.480 121.775 -0.295 RESID 17 (V): HA 4.322 4.322 4.498 -0.176 RESID 17 (V): CA 59.937 59.937 59.976 -0.039 RESID 17 (V): CB 35.404 35.404 34.634 0.770 RESID 17 (V): H 7.969 7.969 8.118 -0.149 RESID 18 (A): N 126.013 126.013 128.860 -2.847 RESID 18 (A): HA 4.175 4.175 4.351 -0.176 RESID 18 (A): CA 50.963 50.963 52.134 -1.171 RESID 18 (A): CB 18.922 18.922 19.580 -0.658 RESID 18 (A): H 7.756 7.756 8.629 -0.873 RESID 19 (K): N 119.740 119.740 122.297 -2.557 RESID 19 (K): HA 3.489 3.489 3.994 -0.505 RESID 19 (K): CA 57.772 57.772 56.442 1.330 RESID 19 (K): CB 31.602 31.602 32.397 -0.795 RESID 19 (K): H 7.892 7.892 8.236 -0.344 RESID 20 (G): N 116.706 116.706 111.879 4.827 RESID 20 (G): CA 43.763 43.763 45.450 -1.687 RESID 20 (G): H 8.615 8.615 8.728 -0.113 RESID 21 (L): N 123.004 123.004 123.270 -0.266 RESID 21 (L): HA 4.590 4.590 4.470 0.120 RESID 21 (L): CA 53.365 53.365 54.343 -0.978 RESID 21 (L): CB 40.962 40.962 45.108 -4.146 RESID 21 (L): H 8.013 8.013 7.655 0.358 RESID 22 (Q): N 117.502 117.502 116.481 1.021 RESID 22 (Q): HA 5.126 5.126 5.108 0.018 RESID 22 (Q): CA 53.669 53.669 54.827 -1.158 RESID 22 (Q): CB 30.914 30.914 31.548 -0.634 RESID 22 (Q): H 8.223 8.223 8.282 -0.059 RESID 23 (E): N 118.123 118.123 123.580 -5.457 RESID 23 (E): HA 4.562 4.562 4.514 0.048 RESID 23 (E): CA 52.867 52.867 54.743 -1.876 RESID 23 (E): CB 32.874 32.874 32.459 0.415 RESID 23 (E): H 8.188 8.188 8.600 -0.412 RESID 24 (N): N 125.843 125.843 122.284 3.559 RESID 24 (N): HA 4.777 4.777 4.919 -0.142 RESID 24 (N): CA 52.511 52.511 53.139 -0.628 RESID 24 (N): CB 39.746 39.746 39.132 0.614 RESID 24 (N): H 9.391 9.391 8.515 0.876 RESID 25 (F): N 122.822 122.822 121.703 1.119 RESID 25 (F): HA 4.650 4.650 4.565 0.085 RESID 25 (F): CA 57.123 57.123 56.585 0.538 RESID 25 (F): CB 39.059 39.059 41.993 -2.934 RESID 25 (F): H 8.059 8.059 8.359 -0.300 RESID 26 (K): N 119.114 119.114 119.359 -0.245 RESID 26 (K): HA 5.244 5.244 3.717 1.527 RESID 26 (K): CA 52.976 52.976 55.401 -2.425 RESID 26 (K): CB 34.661 34.661 35.217 -0.556 RESID 26 (K): H 9.255 9.255 8.602 0.653 RESID 27 (A): N 125.586 125.586 128.432 -2.846 RESID 27 (A): HA 5.263 5.263 5.388 -0.125 RESID 27 (A): CA 48.817 48.817 51.094 -2.277 RESID 27 (A): CB 21.160 21.160 21.681 -0.521 RESID 27 (A): H 9.119 9.119 8.425 0.694 RESID 28 (T): N 120.628 120.628 118.258 2.370 RESID 28 (T): HA 4.843 4.843 4.635 0.208 RESID 28 (T): CA 60.566 60.566 60.932 -0.366 RESID 28 (T): CB 69.478 69.478 69.958 -0.480 RESID 28 (T): H 9.061 9.061 8.596 0.465 RESID 29 (G): N 115.787 115.787 112.631 3.156 RESID 29 (G): CA 44.316 44.316 43.398 0.918 RESID 29 (G): H 9.663 9.663 8.658 1.005 RESID 30 (I): N 123.084 123.084 119.444 3.640 RESID 30 (I): HA 4.781 4.781 4.969 -0.188 RESID 30 (I): CA 59.388 59.388 59.019 0.369 RESID 30 (I): CB 36.883 36.883 39.398 -2.515 RESID 30 (I): H 7.914 7.914 7.740 0.174 RESID 31 (F): N 125.209 125.209 124.083 1.126 RESID 31 (F): HA 5.370 5.370 5.071 0.299 RESID 31 (F): CA 56.487 56.487 56.254 0.233 RESID 31 (F): CB 41.153 41.153 41.989 -0.836 RESID 31 (F): H 8.316 8.316 7.885 0.431 RESID 32 (T): N 113.843 113.843 117.677 -3.834 RESID 32 (T): HA 4.409 4.409 4.083 0.326 RESID 32 (T): CA 64.157 64.157 65.636 -1.479 RESID 32 (T): CB 68.540 68.540 69.009 -0.469 RESID 32 (T): H 9.335 9.335 8.518 0.817 RESID 33 (D): N 118.799 118.799 119.386 -0.587 RESID 33 (D): HA 4.622 4.622 4.699 -0.077 RESID 33 (D): CA 51.963 51.963 53.807 -1.844 RESID 33 (D): CB 38.494 38.494 41.479 -2.985 RESID 33 (D): H 7.689 7.689 7.864 -0.175 RESID 34 (N): N 112.999 112.999 116.149 -3.150 RESID 34 (N): HA 4.350 4.350 4.851 -0.501 RESID 34 (N): CA 54.346 54.346 53.504 0.842 RESID 34 (N): CB 36.490 36.490 40.097 -3.607 RESID 34 (N): H 8.370 8.370 7.597 0.773 RESID 35 (S): N 115.544 115.544 120.049 -4.505 RESID 35 (S): HA 4.410 4.410 4.118 0.292 RESID 35 (S): CA 57.882 57.882 61.015 -3.133 RESID 35 (S): CB 63.770 63.770 63.474 0.296 RESID 35 (S): H 7.990 7.990 8.612 -0.622 RESID 36 (N): N 116.055 116.055 117.625 -1.570 RESID 36 (N): CA 50.674 50.674 52.024 -1.350 RESID 36 (N): CB 41.799 41.799 40.724 1.075 RESID 36 (N): H 8.518 8.518 8.108 0.410 RESID 37 (S): N 113.193 113.193 115.482 -2.289 RESID 37 (S): HA 4.719 4.719 4.787 -0.068 RESID 37 (S): CA 56.801 56.801 57.186 -0.385 RESID 37 (S): CB 64.872 64.872 66.712 -1.840 RESID 37 (S): H 8.667 8.667 8.275 0.392 RESID 38 (D): N 123.964 123.964 124.262 -0.298 RESID 38 (D): HA 4.982 4.982 4.797 0.185 RESID 38 (D): CA 54.201 54.201 53.788 0.413 RESID 38 (D): CB 39.929 39.929 40.123 -0.194 RESID 38 (D): H 8.849 8.849 8.704 0.145 RESID 39 (I): N 121.214 121.214 120.999 0.215 RESID 39 (I): HA 4.876 4.876 3.827 1.049 RESID 39 (I): CA 59.707 59.707 61.364 -1.657 RESID 39 (I): CB 37.086 37.086 35.243 1.843 RESID 39 (I): H 8.816 8.816 8.609 0.207 RESID 40 (T): N 122.861 122.861 113.143 9.718 RESID 40 (T): HA 4.289 4.289 4.100 0.189 RESID 40 (T): CB 68.527 68.527 69.040 -0.513 RESID 40 (T): H 8.679 8.679 8.463 0.215 RESID 41 (D): N 114.076 114.076 119.670 -5.594 RESID 41 (D): HA 3.697 3.697 4.597 -0.900 RESID 41 (D): CA 53.478 53.478 54.175 -0.697 RESID 41 (D): CB 38.718 38.718 40.272 -1.554 RESID 41 (D): H 8.539 8.539 8.398 0.141 RESID 42 (Q): N 117.086 117.086 115.180 1.906 RESID 42 (Q): HA 4.146 4.146 3.957 0.189 RESID 42 (Q): CA 55.536 55.536 55.826 -0.290 RESID 42 (Q): CB 30.216 30.216 26.493 3.723 RESID 42 (Q): H 7.718 7.718 7.442 0.276 RESID 43 (V): N 109.916 109.916 117.963 -8.047 RESID 43 (V): HA 4.091 4.091 3.839 0.252 RESID 43 (V): CA 58.840 58.840 63.507 -4.667 RESID 43 (V): CB 31.273 31.273 32.260 -0.987 RESID 43 (V): H 6.902 6.902 8.056 -1.154 RESID 44 (T): N 116.270 116.270 123.540 -7.270 RESID 44 (T): HA 4.311 4.311 4.533 -0.222 RESID 44 (T): CA 61.651 61.651 62.829 -1.178 RESID 44 (T): CB 68.890 68.890 69.098 -0.208 RESID 44 (T): H 8.787 8.787 8.369 0.418 RESID 45 (W): N 132.099 132.099 128.147 3.952 RESID 45 (W): HA 5.246 5.246 4.885 0.361 RESID 45 (W): CA 55.387 55.387 56.625 -1.238 RESID 45 (W): CB 30.077 30.077 31.662 -1.585 RESID 45 (W): H 10.351 10.351 8.743 1.608 RESID 46 (D): N 121.897 121.897 123.778 -1.881 RESID 46 (D): HA 4.859 4.859 5.119 -0.260 RESID 46 (D): CA 52.797 52.797 53.792 -0.995 RESID 46 (D): CB 45.075 45.075 45.982 -0.907 RESID 46 (D): H 9.471 9.471 8.190 1.281 RESID 47 (S): N 113.805 113.805 117.239 -3.434 RESID 47 (S): HA 5.044 5.044 4.832 0.212 RESID 47 (S): CA 53.059 53.059 57.268 -4.209 RESID 47 (S): CB 64.880 64.880 64.640 0.240 RESID 47 (S): H 8.502 8.502 8.738 -0.236 RESID 48 (S): N 119.614 119.614 119.839 -0.225 RESID 48 (S): HA 4.281 4.281 4.657 -0.376 RESID 48 (S): CA 59.404 59.404 58.862 0.542 RESID 48 (S): CB 62.026 62.026 64.356 -2.330 RESID 48 (S): H 8.518 8.518 8.649 -0.131 RESID 49 (N): N 118.260 118.260 123.073 -4.813 RESID 49 (N): HA 4.895 4.895 4.790 0.105 RESID 49 (N): CA 52.841 52.841 54.560 -1.719 RESID 49 (N): CB 37.720 37.720 38.772 -1.052 RESID 49 (N): H 7.816 7.816 8.883 -1.067 RESID 50 (T): N 119.289 119.289 114.741 4.548 RESID 50 (T): HA 4.567 4.567 4.421 0.146 RESID 50 (T): CA 62.137 62.137 64.498 -2.361 RESID 50 (T): CB 67.100 67.100 69.696 -2.596 RESID 50 (T): H 9.048 9.048 7.889 1.159 RESID 51 (D): N 118.825 118.825 119.410 -0.585 RESID 51 (D): HA 4.577 4.577 4.773 -0.196 RESID 51 (D): CA 54.690 54.690 54.992 -0.303 RESID 51 (D): CB 39.658 39.658 42.599 -2.941 RESID 51 (D): H 8.251 8.251 8.566 -0.315 RESID 52 (I): N 118.410 118.410 114.831 3.579 RESID 52 (I): HA 3.926 3.926 4.447 -0.521 RESID 52 (I): CA 61.681 61.681 60.855 0.826 RESID 52 (I): CB 38.896 38.896 40.475 -1.579 RESID 52 (I): H 7.169 7.169 7.862 -0.693 RESID 53 (L): N 120.129 120.129 124.216 -4.087 RESID 53 (L): HA 5.022 5.022 4.717 0.305 RESID 53 (L): CA 53.281 53.281 55.490 -2.209 RESID 53 (L): CB 46.405 46.405 46.230 0.175 RESID 53 (L): H 7.876 7.876 8.656 -0.780 RESID 54 (S): N 122.249 122.249 117.293 4.956 RESID 54 (S): HA 4.954 4.954 4.897 0.057 RESID 54 (S): CA 54.724 54.724 57.134 -2.410 RESID 54 (S): CB 64.417 64.417 65.818 -1.401 RESID 54 (S): H 8.650 8.650 8.618 0.032 RESID 55 (I): N 123.973 123.973 124.609 -0.636 RESID 55 (I): HA 4.902 4.902 4.862 0.040 RESID 55 (I): CA 58.868 58.868 59.051 -0.183 RESID 55 (I): CB 41.418 41.418 39.309 2.109 RESID 55 (I): H 9.081 9.081 8.622 0.459 RESID 56 (S): N 119.541 119.541 124.500 -4.959 RESID 56 (S): HA 4.384 4.384 4.653 -0.269 RESID 56 (S): CA 56.626 56.626 57.755 -1.129 RESID 56 (S): CB 63.106 63.106 65.025 -1.919 RESID 56 (S): H 7.905 7.905 9.015 -1.110 RESID 57 (N): N 124.208 124.208 122.999 1.209 RESID 57 (N): HA 5.016 5.016 4.829 0.187 RESID 57 (N): CA 52.469 52.469 53.751 -1.282 RESID 57 (N): CB 40.090 40.090 39.269 0.821 RESID 57 (N): H 8.945 8.945 8.745 0.200 RESID 58 (A): N 124.301 124.301 125.807 -1.506 RESID 58 (A): HA 4.134 4.134 4.632 -0.498 RESID 58 (A): CA 51.287 51.287 52.404 -1.117 RESID 58 (A): CB 18.354 18.354 19.389 -1.035 RESID 58 (A): H 8.150 8.150 8.203 -0.053 RESID 59 (S): N 113.293 113.293 115.538 -2.245 RESID 59 (S): HA 4.706 4.706 4.280 0.426 RESID 59 (S): CA 60.003 60.003 60.231 -0.228 RESID 59 (S): CB 62.574 62.574 63.333 -0.759 RESID 59 (S): H 8.377 8.377 8.323 0.054 RESID 60 (D): N 116.272 116.272 115.924 0.348 RESID 60 (D): HA 4.671 4.671 5.170 -0.499 RESID 60 (D): CA 52.759 52.759 52.885 -0.126 RESID 60 (D): CB 39.712 39.712 43.866 -4.154 RESID 60 (D): H 8.310 8.310 7.482 0.828 RESID 61 (S): N 112.651 112.651 113.407 -0.756 RESID 61 (S): HA 4.630 4.630 4.424 0.206 RESID 61 (S): CA 56.180 56.180 59.329 -3.149 RESID 61 (S): CB 61.843 61.843 65.037 -3.194 RESID 61 (S): H 7.588 7.588 8.295 -0.707 RESID 62 (H): N 119.790 119.790 123.237 -3.447 RESID 62 (H): HA 4.046 4.046 4.563 -0.517 RESID 62 (H): CA 56.919 56.919 55.546 1.373 RESID 62 (H): CB 27.524 27.524 30.962 -3.438 RESID 62 (H): H 8.030 8.030 7.551 0.479 RESID 63 (G): N 113.297 113.297 110.753 2.544 RESID 63 (G): CA 43.653 43.653 44.768 -1.115 RESID 63 (G): H 8.733 8.733 8.612 0.121 RESID 64 (L): N 120.663 120.663 120.249 0.414 RESID 64 (L): HA 4.386 4.386 4.818 -0.432 RESID 64 (L): CA 54.893 54.893 54.996 -0.103 RESID 64 (L): CB 41.463 41.463 45.193 -3.729 RESID 64 (L): H 7.680 7.680 7.607 0.073 RESID 65 (A): N 108.347 108.347 129.170 -20.823 RESID 65 (A): HA 5.402 5.402 4.731 0.671 RESID 65 (A): CA 49.267 49.267 50.974 -1.706 RESID 65 (A): CB 21.555 21.555 20.417 1.138 RESID 65 (A): H 9.874 9.874 8.708 1.166 RESID 66 (S): N 115.950 115.950 119.939 -3.989 RESID 66 (S): HA 4.906 4.906 5.358 -0.452 RESID 66 (S): CA 56.645 56.645 56.392 0.253 RESID 66 (S): CB 63.823 63.823 65.179 -1.356 RESID 66 (S): H 8.938 8.938 8.743 0.195 RESID 67 (T): N 113.595 113.595 122.430 -8.835 RESID 67 (T): HA 4.649 4.649 4.623 0.026 RESID 67 (T): CA 59.216 59.216 60.426 -1.210 RESID 67 (T): CB 69.006 69.006 70.368 -1.362 RESID 67 (T): H 8.257 8.257 8.016 0.241 RESID 68 (L): N 124.152 124.152 124.139 0.013 RESID 68 (L): HA 4.362 4.362 4.536 -0.174 RESID 68 (L): CA 55.112 55.112 54.401 0.711 RESID 68 (L): CB 42.915 42.915 43.638 -0.723 RESID 68 (L): H 8.616 8.616 8.129 0.487 RESID 69 (N): N 115.820 115.820 116.041 -0.221 RESID 69 (N): HA 4.660 4.660 4.917 -0.257 RESID 69 (N): CA 51.456 51.456 52.623 -1.167 RESID 69 (N): CB 42.306 42.306 42.002 0.304 RESID 69 (N): H 7.965 7.965 7.589 0.376 RESID 70 (Q): N 114.562 114.562 117.159 -2.597 RESID 70 (Q): HA 3.926 3.926 4.316 -0.390 RESID 70 (Q): CA 55.237 55.237 55.719 -0.482 RESID 70 (Q): CB 29.006 29.006 30.376 -1.370 RESID 70 (Q): H 8.287 8.287 8.322 -0.035 RESID 71 (G): N 108.005 108.005 106.890 1.115 RESID 71 (G): CA 43.686 43.686 44.436 -0.750 RESID 71 (G): H 8.520 8.520 7.934 0.586 RESID 72 (N): N 117.787 117.787 119.589 -1.802 RESID 72 (N): HA 5.473 5.473 5.455 0.018 RESID 72 (N): CA 51.691 51.691 52.511 -0.820 RESID 72 (N): CB 39.896 39.896 40.596 -0.700 RESID 72 (N): H 8.420 8.420 8.302 0.118 RESID 73 (V): N 115.846 115.846 122.074 -6.228 RESID 73 (V): HA 4.527 4.527 4.416 0.111 RESID 73 (V): CA 58.975 58.975 59.534 -0.559 RESID 73 (V): CB 35.179 35.179 36.105 -0.926 RESID 73 (V): H 8.990 8.990 9.288 -0.298 RESID 74 (K): N 123.195 123.195 128.755 -5.560 RESID 74 (K): HA 5.154 5.154 4.746 0.408 RESID 74 (K): CA 53.881 53.881 53.870 0.012 RESID 74 (K): CB 33.597 33.597 32.909 0.688 RESID 74 (K): H 8.715 8.715 8.422 0.293 RESID 75 (V): N 129.521 129.521 121.090 8.431 RESID 75 (V): HA 4.543 4.543 5.063 -0.520 RESID 75 (V): CA 60.816 60.816 60.275 0.541 RESID 75 (V): CB 32.483 32.483 33.254 -0.771 RESID 75 (V): H 8.975 8.975 8.025 0.950 RESID 76 (T): N 120.544 120.544 120.055 0.489 RESID 76 (T): HA 5.067 5.067 4.474 0.593 RESID 76 (T): CA 59.783 59.783 60.814 -1.031 RESID 76 (T): CB 70.733 70.733 70.729 0.004 RESID 76 (T): H 8.650 8.650 7.773 0.877 RESID 77 (A): N 126.453 126.453 126.590 -0.137 RESID 77 (A): HA 4.380 4.380 5.053 -0.673 RESID 77 (A): CA 48.430 48.430 50.297 -1.867 RESID 77 (A): CB 20.544 20.544 21.950 -1.406 RESID 77 (A): H 8.674 8.674 7.853 0.821 RESID 78 (S): N 113.566 113.566 115.188 -1.622 RESID 78 (S): HA 5.377 5.377 4.756 0.621 RESID 78 (S): CA 56.077 56.077 57.920 -1.843 RESID 78 (S): CB 65.730 65.730 65.895 -0.165 RESID 78 (S): H 8.116 8.116 8.503 -0.387 RESID 79 (I): N 121.070 121.070 124.912 -3.842 RESID 79 (I): HA 4.148 4.148 4.557 -0.409 RESID 79 (I): CA 61.124 61.124 59.986 1.138 RESID 79 (I): CB 38.809 38.809 40.774 -1.965 RESID 79 (I): H 8.446 8.446 8.730 -0.284 RESID 80 (G): N 117.155 117.155 117.235 -0.080 RESID 80 (G): CA 46.006 46.006 46.903 -0.897 RESID 80 (G): H 8.899 8.899 9.011 -0.112 RESID 81 (G): N 110.715 110.715 110.579 0.136 RESID 81 (G): CA 44.378 44.378 44.569 -0.191 RESID 81 (G): H 8.742 8.742 8.370 0.372 RESID 82 (I): N 124.113 124.113 122.114 1.999 RESID 82 (I): HA 4.202 4.202 4.412 -0.210 RESID 82 (I): CA 59.033 59.033 59.922 -0.889 RESID 82 (I): CB 36.777 36.777 40.304 -3.527 RESID 82 (I): H 8.188 8.188 7.890 0.298 RESID 83 (Q): N 122.453 122.453 123.590 -1.137 RESID 83 (Q): HA 5.396 5.396 5.138 0.258 RESID 83 (Q): CA 53.020 53.020 53.870 -0.850 RESID 83 (Q): CB 32.515 32.515 32.982 -0.467 RESID 83 (Q): H 8.423 8.423 8.397 0.026 RESID 84 (G): N 111.436 111.436 106.490 4.946 RESID 84 (G): CA 43.698 43.698 45.220 -1.522 RESID 84 (G): H 8.931 8.931 8.029 0.902 RESID 85 (S): N 113.877 113.877 114.654 -0.777 RESID 85 (S): HA 5.843 5.843 4.805 1.038 RESID 85 (S): CA 56.264 56.264 56.935 -0.671 RESID 85 (S): CB 66.946 66.946 66.403 0.544 RESID 85 (S): H 8.710 8.710 8.073 0.637 RESID 86 (T): N 115.389 115.389 114.087 1.302 RESID 86 (T): HA 4.772 4.772 4.510 0.262 RESID 86 (T): CA 60.313 60.313 60.538 -0.225 RESID 86 (T): CB 69.852 69.852 71.553 -1.701 RESID 86 (T): H 8.854 8.854 8.078 0.776 RESID 87 (D): N 124.622 124.622 122.532 2.090 RESID 87 (D): HA 5.438 5.438 4.997 0.441 RESID 87 (D): CA 53.796 53.796 53.068 0.728 RESID 87 (D): CB 42.010 42.010 42.780 -0.770 RESID 87 (D): H 7.953 7.953 8.393 -0.440 RESID 88 (F): N 123.577 123.577 125.368 -1.791 RESID 88 (F): HA 4.933 4.933 5.231 -0.298 RESID 88 (F): CA 56.968 56.968 56.250 0.718 RESID 88 (F): CB 42.884 42.884 42.169 0.716 RESID 88 (F): H 9.094 9.094 8.751 0.343 RESID 89 (K): N 126.966 126.966 125.964 1.002 RESID 89 (K): HA 5.037 5.037 4.962 0.075 RESID 89 (K): CA 53.889 53.889 55.271 -1.382 RESID 89 (K): CB 34.669 34.669 35.088 -0.419 RESID 89 (K): H 7.269 7.269 8.453 -1.184 RESID 90 (V): N 126.146 126.146 127.835 -1.689 RESID 90 (V): HA 5.008 5.008 4.837 0.171 RESID 90 (V): CA 59.547 59.547 61.629 -2.082 RESID 90 (V): CB 30.948 30.948 32.707 -1.759 RESID 90 (V): H 9.086 9.086 8.943 0.143 RESID 91 (T): N 120.506 120.506 118.744 1.762 RESID 91 (T): HA 4.568 4.568 4.653 -0.085 RESID 91 (T): CA 59.348 59.348 60.481 -1.133 RESID 91 (T): CB 68.970 68.970 70.718 -1.748 RESID 91 (T): H 8.757 8.757 8.468 0.289 N HA C CA CB H RESID 3 (A): 0.596 -0.299 ----- -0.622 -1.136 0.144 RESID 4 (A): -2.135 0.358 ----- -1.894 0.670 0.188 RESID 5 (L): 3.094 -0.502 ----- -0.610 -0.373 0.685 RESID 6 (V): 0.276 -0.242 ----- -0.240 -0.778 0.080 RESID 7 (S): -0.581 -0.301 ----- -2.253 -1.620 0.020 RESID 8 (I): -2.786 -0.117 ----- 0.479 0.109 -0.190 RESID 9 (S): 1.780 0.029 ----- -1.336 0.585 0.345 RESID 10 (V): 4.603 0.071 ----- 0.348 -0.416 0.614 RESID 11 (S): 0.198 ----- ----- ----- 0.665 0.773 RESID 12 (P): ----- 0.345 ----- -1.763 1.860 ----- RESID 13 (T): -3.621 0.267 ----- -1.082 -1.389 0.298 RESID 14 (N): -0.487 -0.287 ----- 0.557 -1.412 -0.125 RESID 15 (S): -3.821 -0.153 ----- -1.013 -1.292 1.104 RESID 16 (T): -0.679 0.112 ----- -2.514 0.407 -0.327 RESID 17 (V): -0.295 -0.176 ----- -0.039 0.770 -0.149 RESID 18 (A): -2.847 -0.176 ----- -1.171 -0.658 -0.873 RESID 19 (K): -2.557 -0.505 ----- 1.330 -0.795 -0.344 RESID 20 (G): 4.827 ----- ----- -1.687 ----- -0.113 RESID 21 (L): -0.266 0.120 ----- -0.978 -4.146 0.358 RESID 22 (Q): 1.021 0.018 ----- -1.158 -0.634 -0.059 RESID 23 (E): -5.457 0.048 ----- -1.876 0.415 -0.412 RESID 24 (N): 3.559 -0.142 ----- -0.628 0.614 0.876 RESID 25 (F): 1.119 0.085 ----- 0.538 -2.934 -0.300 RESID 26 (K): -0.245 1.527 ----- -2.425 -0.556 0.653 RESID 27 (A): -2.846 -0.125 ----- -2.277 -0.521 0.694 RESID 28 (T): 2.370 0.208 ----- -0.366 -0.480 0.465 RESID 29 (G): 3.156 ----- ----- 0.918 ----- 1.005 RESID 30 (I): 3.640 -0.188 ----- 0.369 -2.515 0.174 RESID 31 (F): 1.126 0.299 ----- 0.233 -0.836 0.431 RESID 32 (T): -3.834 0.326 ----- -1.479 -0.469 0.817 RESID 33 (D): -0.587 -0.077 ----- -1.844 -2.985 -0.175 RESID 34 (N): -3.150 -0.501 ----- 0.842 -3.607 0.773 RESID 35 (S): -4.505 0.292 ----- -3.133 0.296 -0.622 RESID 36 (N): -1.570 ----- ----- -1.350 1.075 0.410 RESID 37 (S): -2.289 -0.068 ----- -0.385 -1.840 0.392 RESID 38 (D): -0.298 0.185 ----- 0.413 -0.194 0.145 RESID 39 (I): 0.215 1.049 ----- -1.657 1.843 0.207 RESID 40 (T): 9.718 0.189 ----- ----- -0.513 0.215 RESID 41 (D): -5.594 -0.900 ----- -0.697 -1.554 0.141 RESID 42 (Q): 1.906 0.189 ----- -0.290 3.723 0.276 RESID 43 (V): -8.047 0.252 ----- -4.667 -0.987 -1.154 RESID 44 (T): -7.270 -0.222 ----- -1.178 -0.208 0.418 RESID 45 (W): 3.952 0.361 ----- -1.238 -1.585 1.608 RESID 46 (D): -1.881 -0.260 ----- -0.995 -0.907 1.281 RESID 47 (S): -3.434 0.212 ----- -4.209 0.240 -0.236 RESID 48 (S): -0.225 -0.376 ----- 0.542 -2.330 -0.131 RESID 49 (N): -4.813 0.105 ----- -1.719 -1.052 -1.067 RESID 50 (T): 4.548 0.146 ----- -2.361 -2.596 1.159 RESID 51 (D): -0.585 -0.196 ----- -0.303 -2.941 -0.315 RESID 52 (I): 3.579 -0.521 ----- 0.826 -1.579 -0.693 RESID 53 (L): -4.087 0.305 ----- -2.209 0.175 -0.780 RESID 54 (S): 4.956 0.057 ----- -2.410 -1.401 0.032 RESID 55 (I): -0.636 0.040 ----- -0.183 2.109 0.459 RESID 56 (S): -4.959 -0.269 ----- -1.129 -1.919 -1.110 RESID 57 (N): 1.209 0.187 ----- -1.282 0.821 0.200 RESID 58 (A): -1.506 -0.498 ----- -1.117 -1.035 -0.053 RESID 59 (S): -2.245 0.426 ----- -0.228 -0.759 0.054 RESID 60 (D): 0.348 -0.499 ----- -0.126 -4.154 0.828 RESID 61 (S): -0.756 0.206 ----- -3.149 -3.194 -0.707 RESID 62 (H): -3.447 -0.517 ----- 1.373 -3.438 0.479 RESID 63 (G): 2.544 ----- ----- -1.115 ----- 0.121 RESID 64 (L): 0.414 -0.432 ----- -0.103 -3.729 0.073 RESID 65 (A): -20.823 0.671 ----- -1.706 1.138 1.166 RESID 66 (S): -3.989 -0.452 ----- 0.253 -1.356 0.195 RESID 67 (T): -8.835 0.026 ----- -1.210 -1.362 0.241 RESID 68 (L): 0.013 -0.174 ----- 0.711 -0.723 0.487 RESID 69 (N): -0.221 -0.257 ----- -1.167 0.304 0.376 RESID 70 (Q): -2.597 -0.390 ----- -0.482 -1.370 -0.035 RESID 71 (G): 1.115 ----- ----- -0.750 ----- 0.586 RESID 72 (N): -1.802 0.018 ----- -0.820 -0.700 0.118 RESID 73 (V): -6.228 0.111 ----- -0.559 -0.926 -0.298 RESID 74 (K): -5.560 0.408 ----- 0.012 0.688 0.293 RESID 75 (V): 8.431 -0.520 ----- 0.541 -0.771 0.950 RESID 76 (T): 0.489 0.593 ----- -1.031 0.004 0.877 RESID 77 (A): -0.137 -0.673 ----- -1.867 -1.406 0.821 RESID 78 (S): -1.622 0.621 ----- -1.843 -0.165 -0.387 RESID 79 (I): -3.842 -0.409 ----- 1.138 -1.965 -0.284 RESID 80 (G): -0.080 ----- ----- -0.897 ----- -0.112 RESID 81 (G): 0.136 ----- ----- -0.191 ----- 0.372 RESID 82 (I): 1.999 -0.210 ----- -0.889 -3.527 0.298 RESID 83 (Q): -1.137 0.258 ----- -0.850 -0.467 0.026 RESID 84 (G): 4.946 ----- ----- -1.522 ----- 0.902 RESID 85 (S): -0.777 1.038 ----- -0.671 0.544 0.637 RESID 86 (T): 1.302 0.262 ----- -0.225 -1.701 0.776 RESID 87 (D): 2.090 0.441 ----- 0.728 -0.770 -0.440 RESID 88 (F): -1.791 -0.298 ----- 0.718 0.716 0.343 RESID 89 (K): 1.002 0.075 ----- -1.382 -0.419 -1.184 RESID 90 (V): -1.689 0.171 ----- -2.082 -1.759 0.143 RESID 91 (T): 1.762 -0.085 ----- -1.133 -1.748 0.289 DATA CS_STAT_INFO N RMS: 4.021 ppm Count: 88 Average Difference: 0.766 +/- 3.970 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 94 Average Difference: 0.002 +/- 0.435 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: 1.449 ppm Count: 88 Average Difference: 0.869 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.676 ppm Count: 83 Average Difference: 0.843 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 88 Average Difference: -0.184 +/- 0.567 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 5.176 -0.905 RESID 2 (P): CA 61.221 61.221 62.825 -1.604 RESID 2 (P): CB 31.416 31.416 33.655 -2.239 RESID 3 (A): N 123.801 123.801 121.387 2.414 RESID 3 (A): HA 4.206 4.206 4.325 -0.119 RESID 3 (A): CA 51.395 51.395 51.657 -0.263 RESID 3 (A): CB 18.840 18.840 20.857 -2.017 RESID 3 (A): H 8.647 8.647 8.182 0.465 RESID 4 (A): N 124.058 124.058 122.697 1.361 RESID 4 (A): HA 4.679 4.679 4.145 0.534 RESID 4 (A): CA 50.022 50.022 51.621 -1.599 RESID 4 (A): CB 19.897 19.897 19.087 0.810 RESID 4 (A): H 8.239 8.239 8.202 0.037 RESID 5 (L): N 124.019 124.019 123.447 0.572 RESID 5 (L): HA 3.372 3.372 4.192 -0.820 RESID 5 (L): CA 55.008 55.008 55.519 -0.511 RESID 5 (L): CB 41.242 41.242 42.408 -1.166 RESID 5 (L): H 8.560 8.560 8.166 0.394 RESID 6 (V): N 123.358 123.358 120.137 3.221 RESID 6 (V): HA 4.101 4.101 4.257 -0.156 RESID 6 (V): CA 62.340 62.340 63.663 -1.323 RESID 6 (V): CB 32.948 32.948 32.915 0.033 RESID 6 (V): H 9.119 9.119 8.123 0.996 RESID 7 (S): N 112.139 112.139 110.748 1.391 RESID 7 (S): HA 4.445 4.445 4.831 -0.386 RESID 7 (S): CA 56.349 56.349 58.204 -1.855 RESID 7 (S): CB 64.361 64.361 65.126 -0.765 RESID 7 (S): H 7.680 7.680 7.896 -0.216 RESID 8 (I): N 118.677 118.677 116.281 2.396 RESID 8 (I): HA 4.681 4.681 4.525 0.156 RESID 8 (I): CA 59.146 59.146 59.648 -0.502 RESID 8 (I): CB 41.674 41.674 42.464 -0.790 RESID 8 (I): H 8.354 8.354 8.271 0.083 RESID 9 (S): N 121.319 121.319 119.616 1.703 RESID 9 (S): HA 4.859 4.859 4.806 0.053 RESID 9 (S): CA 55.381 55.381 58.075 -2.694 RESID 9 (S): CB 64.243 64.243 63.781 0.462 RESID 9 (S): H 9.028 9.028 8.374 0.654 RESID 10 (V): N 127.508 127.508 125.915 1.593 RESID 10 (V): HA 5.051 5.051 4.300 0.751 RESID 10 (V): CA 60.912 60.912 60.988 -0.076 RESID 10 (V): CB 33.387 33.387 33.963 -0.576 RESID 10 (V): H 8.911 8.911 8.468 0.443 RESID 11 (S): N 121.861 121.861 125.108 -3.247 RESID 11 (S): CB 64.373 64.373 62.416 1.957 RESID 11 (S): H 9.205 9.205 8.422 0.783 RESID 12 (P): HA 4.710 4.710 4.127 0.583 RESID 12 (P): CA 60.899 60.899 62.627 -1.728 RESID 12 (P): CB 34.089 34.089 31.872 2.217 RESID 13 (T): N 116.138 116.138 113.309 2.829 RESID 13 (T): HA 4.766 4.766 4.369 0.397 RESID 13 (T): CA 60.153 60.153 60.199 -0.046 RESID 13 (T): CB 69.426 69.426 70.384 -0.958 RESID 13 (T): H 8.679 8.679 7.717 0.962 RESID 14 (N): N 124.457 124.457 126.076 -1.619 RESID 14 (N): HA 4.697 4.697 5.171 -0.474 RESID 14 (N): CA 53.128 53.128 53.010 0.118 RESID 14 (N): CB 36.593 36.593 39.692 -3.099 RESID 14 (N): H 8.710 8.710 8.640 0.070 RESID 15 (S): N 113.672 113.672 117.693 -4.021 RESID 15 (S): HA 4.651 4.651 4.634 0.017 RESID 15 (S): CA 55.644 55.644 57.452 -1.808 RESID 15 (S): CB 63.953 63.953 64.914 -0.961 RESID 15 (S): H 9.127 9.127 8.970 0.157 RESID 16 (T): N 113.578 113.578 113.342 0.236 RESID 16 (T): HA 4.975 4.975 4.519 0.456 RESID 16 (T): CA 58.445 58.445 60.895 -2.450 RESID 16 (T): CB 70.534 70.534 69.824 0.710 RESID 16 (T): H 7.962 7.962 8.177 -0.215 RESID 17 (V): N 121.480 121.480 121.703 -0.223 RESID 17 (V): HA 4.322 4.322 4.424 -0.102 RESID 17 (V): CA 59.937 59.937 60.291 -0.354 RESID 17 (V): CB 35.404 35.404 36.119 -0.715 RESID 17 (V): H 7.969 7.969 8.774 -0.805 RESID 18 (A): N 126.013 126.013 125.221 0.792 RESID 18 (A): HA 4.175 4.175 4.423 -0.248 RESID 18 (A): CA 50.963 50.963 51.737 -0.774 RESID 18 (A): CB 18.922 18.922 19.691 -0.769 RESID 18 (A): H 7.756 7.756 8.370 -0.614 RESID 19 (K): N 119.740 119.740 121.493 -1.753 RESID 19 (K): HA 3.489 3.489 4.075 -0.586 RESID 19 (K): CA 57.772 57.772 56.646 1.126 RESID 19 (K): CB 31.602 31.602 32.158 -0.556 RESID 19 (K): H 7.892 7.892 8.299 -0.407 RESID 20 (G): N 116.706 116.706 111.723 4.983 RESID 20 (G): CA 43.763 43.763 45.429 -1.666 RESID 20 (G): H 8.615 8.615 8.522 0.093 RESID 21 (L): N 123.004 123.004 123.526 -0.522 RESID 21 (L): HA 4.590 4.590 4.583 0.007 RESID 21 (L): CA 53.365 53.365 54.181 -0.815 RESID 21 (L): CB 40.962 40.962 46.300 -5.338 RESID 21 (L): H 8.013 8.013 7.724 0.289 RESID 22 (Q): N 117.502 117.502 117.091 0.411 RESID 22 (Q): HA 5.126 5.126 5.338 -0.212 RESID 22 (Q): CA 53.669 53.669 53.861 -0.192 RESID 22 (Q): CB 30.914 30.914 31.358 -0.444 RESID 22 (Q): H 8.223 8.223 8.278 -0.055 RESID 23 (E): N 118.123 118.123 121.584 -3.461 RESID 23 (E): HA 4.562 4.562 4.668 -0.106 RESID 23 (E): CA 52.867 52.867 54.968 -2.101 RESID 23 (E): CB 32.874 32.874 33.927 -1.053 RESID 23 (E): H 8.188 8.188 8.749 -0.561 RESID 24 (N): N 125.843 125.843 120.260 5.583 RESID 24 (N): HA 4.777 4.777 4.738 0.039 RESID 24 (N): CA 52.511 52.511 51.872 0.639 RESID 24 (N): CB 39.746 39.746 40.605 -0.859 RESID 24 (N): H 9.391 9.391 8.421 0.970 RESID 25 (F): N 122.822 122.822 119.509 3.313 RESID 25 (F): HA 4.650 4.650 4.818 -0.168 RESID 25 (F): CA 57.123 57.123 56.077 1.046 RESID 25 (F): CB 39.059 39.059 41.033 -1.974 RESID 25 (F): H 8.059 8.059 7.709 0.350 RESID 26 (K): N 119.114 119.114 120.410 -1.296 RESID 26 (K): HA 5.244 5.244 4.690 0.554 RESID 26 (K): CA 52.976 52.976 56.105 -3.130 RESID 26 (K): CB 34.661 34.661 35.867 -1.206 RESID 26 (K): H 9.255 9.255 8.949 0.306 RESID 27 (A): N 125.586 125.586 128.432 -2.846 RESID 27 (A): HA 5.263 5.263 5.319 -0.056 RESID 27 (A): CA 48.817 48.817 51.118 -2.301 RESID 27 (A): CB 21.160 21.160 21.800 -0.640 RESID 27 (A): H 9.119 9.119 8.528 0.591 RESID 28 (T): N 120.628 120.628 119.574 1.054 RESID 28 (T): HA 4.843 4.843 4.559 0.284 RESID 28 (T): CA 60.566 60.566 61.601 -1.035 RESID 28 (T): CB 69.478 69.478 70.751 -1.273 RESID 28 (T): H 9.061 9.061 7.993 1.068 RESID 29 (G): N 115.787 115.787 113.347 2.440 RESID 29 (G): CA 44.316 44.316 43.816 0.500 RESID 29 (G): H 9.663 9.663 8.302 1.361 RESID 30 (I): N 123.084 123.084 125.305 -2.221 RESID 30 (I): HA 4.781 4.781 4.015 0.766 RESID 30 (I): CA 59.388 59.388 60.903 -1.514 RESID 30 (I): CB 36.883 36.883 37.843 -0.960 RESID 30 (I): H 7.914 7.914 8.056 -0.142 RESID 31 (F): N 125.209 125.209 123.995 1.214 RESID 31 (F): HA 5.370 5.370 4.960 0.410 RESID 31 (F): CA 56.487 56.487 55.950 0.537 RESID 31 (F): CB 41.153 41.153 41.297 -0.144 RESID 31 (F): H 8.316 8.316 8.001 0.315 RESID 32 (T): N 113.843 113.843 115.716 -1.873 RESID 32 (T): HA 4.409 4.409 4.206 0.203 RESID 32 (T): CA 64.157 64.157 64.803 -0.646 RESID 32 (T): CB 68.540 68.540 68.318 0.222 RESID 32 (T): H 9.335 9.335 9.028 0.307 RESID 33 (D): N 118.799 118.799 119.986 -1.187 RESID 33 (D): HA 4.622 4.622 4.624 -0.002 RESID 33 (D): CA 51.963 51.963 53.422 -1.459 RESID 33 (D): CB 38.494 38.494 39.452 -0.958 RESID 33 (D): H 7.689 7.689 8.024 -0.335 RESID 34 (N): N 112.999 112.999 116.255 -3.256 RESID 34 (N): HA 4.350 4.350 4.427 -0.077 RESID 34 (N): CA 54.346 54.346 53.852 0.494 RESID 34 (N): CB 36.490 36.490 36.951 -0.461 RESID 34 (N): H 8.370 8.370 7.708 0.662 RESID 35 (S): N 115.544 115.544 109.514 6.030 RESID 35 (S): HA 4.410 4.410 3.981 0.429 RESID 35 (S): CA 57.882 57.882 59.420 -1.538 RESID 35 (S): CB 63.770 63.770 62.683 1.087 RESID 35 (S): H 7.990 7.990 8.226 -0.236 RESID 36 (N): N 116.055 116.055 120.090 -4.035 RESID 36 (N): CA 50.674 50.674 51.910 -1.236 RESID 36 (N): CB 41.799 41.799 42.097 -0.298 RESID 36 (N): H 8.518 8.518 7.918 0.600 RESID 37 (S): N 113.193 113.193 115.419 -2.226 RESID 37 (S): HA 4.719 4.719 4.489 0.230 RESID 37 (S): CA 56.801 56.801 58.413 -1.612 RESID 37 (S): CB 64.872 64.872 64.130 0.742 RESID 37 (S): H 8.667 8.667 8.571 0.096 RESID 38 (D): N 123.964 123.964 124.570 -0.606 RESID 38 (D): HA 4.982 4.982 4.704 0.278 RESID 38 (D): CA 54.201 54.201 55.841 -1.640 RESID 38 (D): CB 39.929 39.929 40.594 -0.665 RESID 38 (D): H 8.849 8.849 8.812 0.037 RESID 39 (I): N 121.214 121.214 122.848 -1.634 RESID 39 (I): HA 4.876 4.876 4.218 0.658 RESID 39 (I): CA 59.707 59.707 62.910 -3.204 RESID 39 (I): CB 37.086 37.086 38.580 -1.494 RESID 39 (I): H 8.816 8.816 7.978 0.838 RESID 40 (T): N 122.861 122.861 118.785 4.076 RESID 40 (T): HA 4.289 4.289 4.124 0.165 RESID 40 (T): CB 68.527 68.527 68.650 -0.123 RESID 40 (T): H 8.679 8.679 8.137 0.542 RESID 41 (D): N 114.076 114.076 117.947 -3.871 RESID 41 (D): HA 3.697 3.697 4.663 -0.966 RESID 41 (D): CA 53.478 53.478 54.533 -1.055 RESID 41 (D): CB 38.718 38.718 41.228 -2.510 RESID 41 (D): H 8.539 8.539 8.479 0.060 RESID 42 (Q): N 117.086 117.086 118.549 -1.463 RESID 42 (Q): HA 4.146 4.146 4.064 0.082 RESID 42 (Q): CA 55.536 55.536 56.178 -0.642 RESID 42 (Q): CB 30.216 30.216 27.468 2.748 RESID 42 (Q): H 7.718 7.718 7.796 -0.078 RESID 43 (V): N 109.916 109.916 122.095 -12.179 RESID 43 (V): HA 4.091 4.091 4.125 -0.034 RESID 43 (V): CA 58.840 58.840 62.755 -3.916 RESID 43 (V): CB 31.273 31.273 32.839 -1.565 RESID 43 (V): H 6.902 6.902 8.154 -1.252 RESID 44 (T): N 116.270 116.270 125.323 -9.053 RESID 44 (T): HA 4.311 4.311 4.399 -0.088 RESID 44 (T): CA 61.651 61.651 62.210 -0.559 RESID 44 (T): CB 68.890 68.890 68.151 0.739 RESID 44 (T): H 8.787 8.787 7.955 0.832 RESID 45 (W): N 132.099 132.099 125.225 6.874 RESID 45 (W): HA 5.246 5.246 5.601 -0.355 RESID 45 (W): CA 55.387 55.387 54.531 0.856 RESID 45 (W): CB 30.077 30.077 30.934 -0.857 RESID 45 (W): H 10.351 10.351 8.066 2.285 RESID 46 (D): N 121.897 121.897 121.633 0.264 RESID 46 (D): HA 4.859 4.859 5.081 -0.222 RESID 46 (D): CA 52.797 52.797 53.764 -0.966 RESID 46 (D): CB 45.075 45.075 45.297 -0.222 RESID 46 (D): H 9.471 9.471 8.578 0.893 RESID 47 (S): N 113.805 113.805 116.241 -2.436 RESID 47 (S): HA 5.044 5.044 4.913 0.131 RESID 47 (S): CA 53.059 53.059 57.207 -4.148 RESID 47 (S): CB 64.880 64.880 65.396 -0.516 RESID 47 (S): H 8.502 8.502 8.506 -0.004 RESID 48 (S): N 119.614 119.614 117.896 1.718 RESID 48 (S): HA 4.281 4.281 4.648 -0.367 RESID 48 (S): CA 59.404 59.404 57.174 2.230 RESID 48 (S): CB 62.026 62.026 64.648 -2.622 RESID 48 (S): H 8.518 8.518 8.289 0.229 RESID 49 (N): N 118.260 118.260 122.318 -4.058 RESID 49 (N): HA 4.895 4.895 4.905 -0.010 RESID 49 (N): CA 52.841 52.841 53.447 -0.606 RESID 49 (N): CB 37.720 37.720 40.932 -3.212 RESID 49 (N): H 7.816 7.816 8.740 -0.924 RESID 50 (T): N 119.289 119.289 113.900 5.389 RESID 50 (T): HA 4.567 4.567 4.659 -0.092 RESID 50 (T): CA 62.137 62.137 62.710 -0.573 RESID 50 (T): CB 67.100 67.100 69.488 -2.388 RESID 50 (T): H 9.048 9.048 8.218 0.830 RESID 51 (D): N 118.825 118.825 120.075 -1.250 RESID 51 (D): HA 4.577 4.577 4.792 -0.215 RESID 51 (D): CA 54.690 54.690 54.236 0.454 RESID 51 (D): CB 39.658 39.658 43.260 -3.602 RESID 51 (D): H 8.251 8.251 7.912 0.339 RESID 52 (I): N 118.410 118.410 120.907 -2.497 RESID 52 (I): HA 3.926 3.926 4.414 -0.488 RESID 52 (I): CA 61.681 61.681 60.560 1.121 RESID 52 (I): CB 38.896 38.896 40.639 -1.743 RESID 52 (I): H 7.169 7.169 7.806 -0.637 RESID 53 (L): N 120.129 120.129 121.072 -0.943 RESID 53 (L): HA 5.022 5.022 4.868 0.154 RESID 53 (L): CA 53.281 53.281 54.099 -0.818 RESID 53 (L): CB 46.405 46.405 43.988 2.417 RESID 53 (L): H 7.876 7.876 8.309 -0.433 RESID 54 (S): N 122.249 122.249 118.602 3.647 RESID 54 (S): HA 4.954 4.954 4.778 0.176 RESID 54 (S): CA 54.724 54.724 57.946 -3.222 RESID 54 (S): CB 64.417 64.417 65.090 -0.673 RESID 54 (S): H 8.650 8.650 8.731 -0.081 RESID 55 (I): N 123.973 123.973 125.364 -1.391 RESID 55 (I): HA 4.902 4.902 4.377 0.525 RESID 55 (I): CA 58.868 58.868 60.140 -1.272 RESID 55 (I): CB 41.418 41.418 41.665 -0.247 RESID 55 (I): H 9.081 9.081 8.347 0.734 RESID 56 (S): N 119.541 119.541 122.853 -3.312 RESID 56 (S): HA 4.384 4.384 3.791 0.593 RESID 56 (S): CA 56.626 56.626 56.466 0.160 RESID 56 (S): CB 63.106 63.106 64.238 -1.132 RESID 56 (S): H 7.905 7.905 7.953 -0.048 RESID 57 (N): N 124.208 124.208 123.068 1.140 RESID 57 (N): HA 5.016 5.016 4.819 0.197 RESID 57 (N): CA 52.469 52.469 52.888 -0.419 RESID 57 (N): CB 40.090 40.090 39.075 1.015 RESID 57 (N): H 8.945 8.945 8.228 0.717 RESID 58 (A): N 124.301 124.301 121.772 2.529 RESID 58 (A): HA 4.134 4.134 4.532 -0.398 RESID 58 (A): CA 51.287 51.287 51.853 -0.566 RESID 58 (A): CB 18.354 18.354 19.540 -1.186 RESID 58 (A): H 8.150 8.150 8.098 0.052 RESID 59 (S): N 113.293 113.293 115.218 -1.925 RESID 59 (S): HA 4.706 4.706 4.289 0.417 RESID 59 (S): CA 60.003 60.003 60.426 -0.423 RESID 59 (S): CB 62.574 62.574 63.563 -0.989 RESID 59 (S): H 8.377 8.377 8.455 -0.078 RESID 60 (D): N 116.272 116.272 114.845 1.427 RESID 60 (D): HA 4.671 4.671 4.681 -0.010 RESID 60 (D): CA 52.759 52.759 55.069 -2.310 RESID 60 (D): CB 39.712 39.712 42.051 -2.339 RESID 60 (D): H 8.310 8.310 8.402 -0.092 RESID 61 (S): N 112.651 112.651 112.274 0.377 RESID 61 (S): HA 4.630 4.630 4.606 0.024 RESID 61 (S): CA 56.180 56.180 58.333 -2.153 RESID 61 (S): CB 61.843 61.843 63.729 -1.886 RESID 61 (S): H 7.588 7.588 7.681 -0.093 RESID 62 (H): N 119.790 119.790 121.504 -1.714 RESID 62 (H): HA 4.046 4.046 4.620 -0.574 RESID 62 (H): CA 56.919 56.919 56.178 0.741 RESID 62 (H): CB 27.524 27.524 29.831 -2.307 RESID 62 (H): H 8.030 8.030 8.110 -0.080 RESID 63 (G): N 113.297 113.297 110.908 2.389 RESID 63 (G): CA 43.653 43.653 44.304 -0.651 RESID 63 (G): H 8.733 8.733 8.647 0.086 RESID 64 (L): N 120.663 120.663 124.270 -3.607 RESID 64 (L): HA 4.386 4.386 5.172 -0.786 RESID 64 (L): CA 54.893 54.893 53.420 1.473 RESID 64 (L): CB 41.463 41.463 43.034 -1.571 RESID 64 (L): H 7.680 7.680 7.456 0.224 RESID 65 (A): N 108.347 108.347 125.488 -17.141 RESID 65 (A): HA 5.402 5.402 4.738 0.664 RESID 65 (A): CA 49.267 49.267 50.661 -1.395 RESID 65 (A): CB 21.555 21.555 21.867 -0.312 RESID 65 (A): H 9.874 9.874 8.413 1.461 RESID 66 (S): N 115.950 115.950 118.379 -2.429 RESID 66 (S): HA 4.906 4.906 5.636 -0.731 RESID 66 (S): CA 56.645 56.645 56.274 0.371 RESID 66 (S): CB 63.823 63.823 65.065 -1.242 RESID 66 (S): H 8.938 8.938 8.764 0.174 RESID 67 (T): N 113.595 113.595 114.227 -0.632 RESID 67 (T): HA 4.649 4.649 5.039 -0.390 RESID 67 (T): CA 59.216 59.216 60.740 -1.524 RESID 67 (T): CB 69.006 69.006 71.745 -2.739 RESID 67 (T): H 8.257 8.257 8.411 -0.154 RESID 68 (L): N 124.152 124.152 121.033 3.119 RESID 68 (L): HA 4.362 4.362 4.678 -0.316 RESID 68 (L): CA 55.112 55.112 55.663 -0.552 RESID 68 (L): CB 42.915 42.915 43.006 -0.091 RESID 68 (L): H 8.616 8.616 8.680 -0.064 RESID 69 (N): N 115.820 115.820 116.547 -0.727 RESID 69 (N): HA 4.660 4.660 4.867 -0.207 RESID 69 (N): CA 51.456 51.456 51.755 -0.299 RESID 69 (N): CB 42.306 42.306 40.312 1.994 RESID 69 (N): H 7.965 7.965 7.973 -0.008 RESID 70 (Q): N 114.562 114.562 119.111 -4.549 RESID 70 (Q): HA 3.926 3.926 4.487 -0.561 RESID 70 (Q): CA 55.237 55.237 55.670 -0.433 RESID 70 (Q): CB 29.006 29.006 29.264 -0.258 RESID 70 (Q): H 8.287 8.287 8.497 -0.210 RESID 71 (G): N 108.005 108.005 114.876 -6.871 RESID 71 (G): CA 43.686 43.686 45.058 -1.372 RESID 71 (G): H 8.520 8.520 8.237 0.283 RESID 72 (N): N 117.787 117.787 119.628 -1.841 RESID 72 (N): HA 5.473 5.473 4.881 0.592 RESID 72 (N): CA 51.691 51.691 52.340 -0.648 RESID 72 (N): CB 39.896 39.896 41.887 -1.991 RESID 72 (N): H 8.420 8.420 8.273 0.147 RESID 73 (V): N 115.846 115.846 119.518 -3.672 RESID 73 (V): HA 4.527 4.527 4.840 -0.313 RESID 73 (V): CA 58.975 58.975 60.285 -1.310 RESID 73 (V): CB 35.179 35.179 36.219 -1.040 RESID 73 (V): H 8.990 8.990 9.066 -0.076 RESID 74 (K): N 123.195 123.195 127.895 -4.700 RESID 74 (K): HA 5.154 5.154 4.913 0.241 RESID 74 (K): CA 53.881 53.881 54.395 -0.514 RESID 74 (K): CB 33.597 33.597 34.372 -0.775 RESID 74 (K): H 8.715 8.715 8.458 0.257 RESID 75 (V): N 129.521 129.521 128.593 0.928 RESID 75 (V): HA 4.543 4.543 4.782 -0.239 RESID 75 (V): CA 60.816 60.816 60.738 0.078 RESID 75 (V): CB 32.483 32.483 32.474 0.009 RESID 75 (V): H 8.975 8.975 8.820 0.155 RESID 76 (T): N 120.544 120.544 121.718 -1.174 RESID 76 (T): HA 5.067 5.067 4.736 0.331 RESID 76 (T): CA 59.783 59.783 60.848 -1.065 RESID 76 (T): CB 70.733 70.733 70.111 0.622 RESID 76 (T): H 8.650 8.650 8.970 -0.320 RESID 77 (A): N 126.453 126.453 128.966 -2.513 RESID 77 (A): HA 4.380 4.380 5.542 -1.162 RESID 77 (A): CA 48.430 48.430 51.151 -2.721 RESID 77 (A): CB 20.544 20.544 22.869 -2.325 RESID 77 (A): H 8.674 8.674 8.879 -0.205 RESID 78 (S): N 113.566 113.566 117.372 -3.806 RESID 78 (S): HA 5.377 5.377 4.828 0.549 RESID 78 (S): CA 56.077 56.077 57.771 -1.694 RESID 78 (S): CB 65.730 65.730 66.086 -0.356 RESID 78 (S): H 8.116 8.116 8.373 -0.257 RESID 79 (I): N 121.070 121.070 123.124 -2.054 RESID 79 (I): HA 4.148 4.148 4.481 -0.333 RESID 79 (I): CA 61.124 61.124 60.521 0.603 RESID 79 (I): CB 38.809 38.809 40.711 -1.902 RESID 79 (I): H 8.446 8.446 7.694 0.752 RESID 80 (G): N 117.155 117.155 115.807 1.348 RESID 80 (G): CA 46.006 46.006 46.160 -0.154 RESID 80 (G): H 8.899 8.899 8.710 0.189 RESID 81 (G): N 110.715 110.715 111.647 -0.932 RESID 81 (G): CA 44.378 44.378 45.139 -0.761 RESID 81 (G): H 8.742 8.742 8.149 0.593 RESID 82 (I): N 124.113 124.113 122.580 1.533 RESID 82 (I): HA 4.202 4.202 4.037 0.165 RESID 82 (I): CA 59.033 59.033 60.989 -1.956 RESID 82 (I): CB 36.777 36.777 38.188 -1.411 RESID 82 (I): H 8.188 8.188 8.085 0.103 RESID 83 (Q): N 122.453 122.453 122.048 0.405 RESID 83 (Q): HA 5.396 5.396 4.576 0.820 RESID 83 (Q): CA 53.020 53.020 54.003 -0.983 RESID 83 (Q): CB 32.515 32.515 32.636 -0.122 RESID 83 (Q): H 8.423 8.423 8.177 0.246 RESID 84 (G): N 111.436 111.436 107.859 3.577 RESID 84 (G): CA 43.698 43.698 44.483 -0.785 RESID 84 (G): H 8.931 8.931 9.157 -0.226 RESID 85 (S): N 113.877 113.877 115.973 -2.096 RESID 85 (S): HA 5.843 5.843 5.157 0.686 RESID 85 (S): CA 56.264 56.264 56.573 -0.309 RESID 85 (S): CB 66.946 66.946 66.312 0.634 RESID 85 (S): H 8.710 8.710 8.259 0.451 RESID 86 (T): N 115.389 115.389 113.428 1.961 RESID 86 (T): HA 4.772 4.772 4.937 -0.165 RESID 86 (T): CA 60.313 60.313 60.795 -0.482 RESID 86 (T): CB 69.852 69.852 71.655 -1.803 RESID 86 (T): H 8.854 8.854 8.304 0.550 RESID 87 (D): N 124.622 124.622 123.584 1.038 RESID 87 (D): HA 5.438 5.438 5.047 0.391 RESID 87 (D): CA 53.796 53.796 53.672 0.124 RESID 87 (D): CB 42.010 42.010 42.508 -0.498 RESID 87 (D): H 7.953 7.953 8.835 -0.882 RESID 88 (F): N 123.577 123.577 125.239 -1.662 RESID 88 (F): HA 4.933 4.933 5.604 -0.671 RESID 88 (F): CA 56.968 56.968 56.068 0.900 RESID 88 (F): CB 42.884 42.884 43.595 -0.711 RESID 88 (F): H 9.094 9.094 9.244 -0.150 RESID 89 (K): N 126.966 126.966 124.251 2.715 RESID 89 (K): HA 5.037 5.037 4.761 0.276 RESID 89 (K): CA 53.889 53.889 55.296 -1.407 RESID 89 (K): CB 34.669 34.669 35.866 -1.197 RESID 89 (K): H 7.269 7.269 8.409 -1.140 RESID 90 (V): N 126.146 126.146 128.745 -2.599 RESID 90 (V): HA 5.008 5.008 5.359 -0.351 RESID 90 (V): CA 59.547 59.547 59.498 0.049 RESID 90 (V): CB 30.948 30.948 34.017 -3.068 RESID 90 (V): H 9.086 9.086 8.181 0.905 RESID 91 (T): N 120.506 120.506 121.953 -1.447 RESID 91 (T): HA 4.568 4.568 4.779 -0.211 RESID 91 (T): CA 59.348 59.348 60.075 -0.727 RESID 91 (T): CB 68.970 68.970 71.171 -2.201 RESID 91 (T): H 8.757 8.757 7.939 0.818 N HA C CA CB H RESID 3 (A): 2.414 -0.119 ----- -0.263 -2.017 0.465 RESID 4 (A): 1.361 0.534 ----- -1.599 0.810 0.037 RESID 5 (L): 0.572 -0.820 ----- -0.511 -1.166 0.394 RESID 6 (V): 3.221 -0.156 ----- -1.323 0.033 0.996 RESID 7 (S): 1.391 -0.386 ----- -1.855 -0.765 -0.216 RESID 8 (I): 2.396 0.156 ----- -0.502 -0.790 0.083 RESID 9 (S): 1.703 0.053 ----- -2.694 0.462 0.654 RESID 10 (V): 1.593 0.751 ----- -0.076 -0.576 0.443 RESID 11 (S): -3.247 ----- ----- ----- 1.957 0.783 RESID 12 (P): ----- 0.583 ----- -1.728 2.217 ----- RESID 13 (T): 2.829 0.397 ----- -0.046 -0.958 0.962 RESID 14 (N): -1.619 -0.474 ----- 0.118 -3.099 0.070 RESID 15 (S): -4.021 0.017 ----- -1.808 -0.961 0.157 RESID 16 (T): 0.236 0.456 ----- -2.450 0.710 -0.215 RESID 17 (V): -0.223 -0.102 ----- -0.354 -0.715 -0.805 RESID 18 (A): 0.792 -0.248 ----- -0.774 -0.769 -0.614 RESID 19 (K): -1.753 -0.586 ----- 1.126 -0.556 -0.407 RESID 20 (G): 4.983 ----- ----- -1.666 ----- 0.093 RESID 21 (L): -0.522 0.007 ----- -0.815 -5.338 0.289 RESID 22 (Q): 0.411 -0.212 ----- -0.192 -0.444 -0.055 RESID 23 (E): -3.461 -0.106 ----- -2.101 -1.053 -0.561 RESID 24 (N): 5.583 0.039 ----- 0.639 -0.859 0.970 RESID 25 (F): 3.313 -0.168 ----- 1.046 -1.974 0.350 RESID 26 (K): -1.296 0.554 ----- -3.130 -1.206 0.306 RESID 27 (A): -2.846 -0.056 ----- -2.301 -0.640 0.591 RESID 28 (T): 1.054 0.284 ----- -1.035 -1.273 1.068 RESID 29 (G): 2.440 ----- ----- 0.500 ----- 1.361 RESID 30 (I): -2.221 0.766 ----- -1.514 -0.960 -0.142 RESID 31 (F): 1.214 0.410 ----- 0.537 -0.144 0.315 RESID 32 (T): -1.873 0.203 ----- -0.646 0.222 0.307 RESID 33 (D): -1.187 -0.002 ----- -1.459 -0.958 -0.335 RESID 34 (N): -3.256 -0.077 ----- 0.494 -0.461 0.662 RESID 35 (S): 6.030 0.429 ----- -1.538 1.087 -0.236 RESID 36 (N): -4.035 ----- ----- -1.236 -0.298 0.600 RESID 37 (S): -2.226 0.230 ----- -1.612 0.742 0.096 RESID 38 (D): -0.606 0.278 ----- -1.640 -0.665 0.037 RESID 39 (I): -1.634 0.658 ----- -3.204 -1.494 0.838 RESID 40 (T): 4.076 0.165 ----- ----- -0.123 0.542 RESID 41 (D): -3.871 -0.966 ----- -1.055 -2.510 0.060 RESID 42 (Q): -1.463 0.082 ----- -0.642 2.748 -0.078 RESID 43 (V): -12.179 -0.034 ----- -3.916 -1.565 -1.252 RESID 44 (T): -9.053 -0.088 ----- -0.559 0.739 0.832 RESID 45 (W): 6.874 -0.355 ----- 0.856 -0.857 2.285 RESID 46 (D): 0.264 -0.222 ----- -0.966 -0.222 0.893 RESID 47 (S): -2.436 0.131 ----- -4.148 -0.516 -0.004 RESID 48 (S): 1.718 -0.367 ----- 2.230 -2.622 0.229 RESID 49 (N): -4.058 -0.010 ----- -0.606 -3.212 -0.924 RESID 50 (T): 5.389 -0.092 ----- -0.573 -2.388 0.830 RESID 51 (D): -1.250 -0.215 ----- 0.454 -3.602 0.339 RESID 52 (I): -2.497 -0.488 ----- 1.121 -1.743 -0.637 RESID 53 (L): -0.943 0.154 ----- -0.818 2.417 -0.433 RESID 54 (S): 3.647 0.176 ----- -3.222 -0.673 -0.081 RESID 55 (I): -1.391 0.525 ----- -1.272 -0.247 0.734 RESID 56 (S): -3.312 0.593 ----- 0.160 -1.132 -0.048 RESID 57 (N): 1.140 0.197 ----- -0.419 1.015 0.717 RESID 58 (A): 2.529 -0.398 ----- -0.566 -1.186 0.052 RESID 59 (S): -1.925 0.417 ----- -0.423 -0.989 -0.078 RESID 60 (D): 1.427 -0.010 ----- -2.310 -2.339 -0.092 RESID 61 (S): 0.377 0.024 ----- -2.153 -1.886 -0.093 RESID 62 (H): -1.714 -0.574 ----- 0.741 -2.307 -0.080 RESID 63 (G): 2.389 ----- ----- -0.651 ----- 0.086 RESID 64 (L): -3.607 -0.786 ----- 1.473 -1.571 0.224 RESID 65 (A): -17.141 0.664 ----- -1.395 -0.312 1.461 RESID 66 (S): -2.429 -0.731 ----- 0.371 -1.242 0.174 RESID 67 (T): -0.632 -0.390 ----- -1.524 -2.739 -0.154 RESID 68 (L): 3.119 -0.316 ----- -0.552 -0.091 -0.064 RESID 69 (N): -0.727 -0.207 ----- -0.299 1.994 -0.008 RESID 70 (Q): -4.549 -0.561 ----- -0.433 -0.258 -0.210 RESID 71 (G): -6.871 ----- ----- -1.372 ----- 0.283 RESID 72 (N): -1.841 0.592 ----- -0.648 -1.991 0.147 RESID 73 (V): -3.672 -0.313 ----- -1.310 -1.040 -0.076 RESID 74 (K): -4.700 0.241 ----- -0.514 -0.775 0.257 RESID 75 (V): 0.928 -0.239 ----- 0.078 0.009 0.155 RESID 76 (T): -1.174 0.331 ----- -1.065 0.622 -0.320 RESID 77 (A): -2.513 -1.162 ----- -2.721 -2.325 -0.205 RESID 78 (S): -3.806 0.549 ----- -1.694 -0.356 -0.257 RESID 79 (I): -2.054 -0.333 ----- 0.603 -1.902 0.752 RESID 80 (G): 1.348 ----- ----- -0.154 ----- 0.189 RESID 81 (G): -0.932 ----- ----- -0.761 ----- 0.593 RESID 82 (I): 1.533 0.165 ----- -1.956 -1.411 0.103 RESID 83 (Q): 0.405 0.820 ----- -0.983 -0.122 0.246 RESID 84 (G): 3.577 ----- ----- -0.785 ----- -0.226 RESID 85 (S): -2.096 0.686 ----- -0.309 0.634 0.451 RESID 86 (T): 1.961 -0.165 ----- -0.482 -1.803 0.550 RESID 87 (D): 1.038 0.391 ----- 0.124 -0.498 -0.882 RESID 88 (F): -1.662 -0.671 ----- 0.900 -0.711 -0.150 RESID 89 (K): 2.715 0.276 ----- -1.407 -1.197 -1.140 RESID 90 (V): -2.599 -0.351 ----- 0.049 -3.068 0.905 RESID 91 (T): -1.447 -0.211 ----- -0.727 -2.201 0.818 DATA CS_STAT_INFO N RMS: 3.659 ppm Count: 88 Average Difference: 0.643 +/- 3.623 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 94 Average Difference: 0.021 +/- 0.463 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: 1.444 ppm Count: 88 Average Difference: 0.835 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 83 Average Difference: 0.840 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 88 Average Difference: -0.190 +/- 0.570 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.607 -0.337 RESID 2 (P): CA 61.221 61.221 63.388 -2.167 RESID 2 (P): CB 31.416 31.416 32.611 -1.195 RESID 3 (A): N 123.801 123.801 125.319 -1.518 RESID 3 (A): HA 4.206 4.206 4.457 -0.251 RESID 3 (A): CA 51.395 51.395 52.382 -0.987 RESID 3 (A): CB 18.840 18.840 19.603 -0.763 RESID 3 (A): H 8.647 8.647 8.496 0.151 RESID 4 (A): N 124.058 124.058 124.898 -0.840 RESID 4 (A): HA 4.679 4.679 4.424 0.255 RESID 4 (A): CA 50.022 50.022 51.778 -1.756 RESID 4 (A): CB 19.897 19.897 18.494 1.403 RESID 4 (A): H 8.239 8.239 7.944 0.295 RESID 5 (L): N 124.019 124.019 122.084 1.935 RESID 5 (L): HA 3.372 3.372 4.342 -0.970 RESID 5 (L): CA 55.008 55.008 53.727 1.280 RESID 5 (L): CB 41.242 41.242 42.059 -0.817 RESID 5 (L): H 8.560 8.560 8.067 0.493 RESID 6 (V): N 123.358 123.358 115.414 7.944 RESID 6 (V): HA 4.101 4.101 3.133 0.968 RESID 6 (V): CA 62.340 62.340 62.432 -0.092 RESID 6 (V): CB 32.948 32.948 29.487 3.461 RESID 6 (V): H 9.119 9.119 6.171 2.948 RESID 7 (S): N 112.139 112.139 118.369 -6.230 RESID 7 (S): HA 4.445 4.445 4.537 -0.092 RESID 7 (S): CA 56.349 56.349 56.892 -0.544 RESID 7 (S): CB 64.361 64.361 63.085 1.276 RESID 7 (S): H 7.680 7.680 7.995 -0.315 RESID 8 (I): N 118.677 118.677 127.300 -8.623 RESID 8 (I): HA 4.681 4.681 4.896 -0.215 RESID 8 (I): CA 59.146 59.146 59.167 -0.021 RESID 8 (I): CB 41.674 41.674 41.618 0.056 RESID 8 (I): H 8.354 8.354 7.658 0.696 RESID 9 (S): N 121.319 121.319 125.202 -3.883 RESID 9 (S): HA 4.859 4.859 4.831 0.028 RESID 9 (S): CA 55.381 55.381 56.770 -1.389 RESID 9 (S): CB 64.243 64.243 63.764 0.478 RESID 9 (S): H 9.028 9.028 8.304 0.724 RESID 10 (V): N 127.508 127.508 126.165 1.343 RESID 10 (V): HA 5.051 5.051 4.742 0.309 RESID 10 (V): CA 60.912 60.912 60.521 0.391 RESID 10 (V): CB 33.387 33.387 33.469 -0.082 RESID 10 (V): H 8.911 8.911 8.614 0.297 RESID 11 (S): N 121.861 121.861 125.332 -3.471 RESID 11 (S): CB 64.373 64.373 63.149 1.224 RESID 11 (S): H 9.205 9.205 8.378 0.827 RESID 12 (P): HA 4.710 4.710 4.569 0.141 RESID 12 (P): CA 60.899 60.899 62.707 -1.808 RESID 12 (P): CB 34.089 34.089 32.145 1.944 RESID 13 (T): N 116.138 116.138 117.555 -1.417 RESID 13 (T): HA 4.766 4.766 4.535 0.231 RESID 13 (T): CA 60.153 60.153 60.884 -0.731 RESID 13 (T): CB 69.426 69.426 69.976 -0.550 RESID 13 (T): H 8.679 8.679 8.385 0.294 RESID 14 (N): N 124.457 124.457 124.257 0.200 RESID 14 (N): HA 4.697 4.697 5.149 -0.452 RESID 14 (N): CA 53.128 53.128 52.956 0.172 RESID 14 (N): CB 36.593 36.593 39.071 -2.478 RESID 14 (N): H 8.710 8.710 8.797 -0.087 RESID 15 (S): N 113.672 113.672 118.226 -4.554 RESID 15 (S): HA 4.651 4.651 4.665 -0.014 RESID 15 (S): CA 55.644 55.644 57.312 -1.668 RESID 15 (S): CB 63.953 63.953 64.619 -0.666 RESID 15 (S): H 9.127 9.127 8.957 0.170 RESID 16 (T): N 113.578 113.578 115.144 -1.566 RESID 16 (T): HA 4.975 4.975 4.481 0.494 RESID 16 (T): CA 58.445 58.445 61.196 -2.751 RESID 16 (T): CB 70.534 70.534 69.757 0.777 RESID 16 (T): H 7.962 7.962 8.113 -0.151 RESID 17 (V): N 121.480 121.480 124.791 -3.311 RESID 17 (V): HA 4.322 4.322 4.215 0.107 RESID 17 (V): CA 59.937 59.937 58.831 1.106 RESID 17 (V): CB 35.404 35.404 35.337 0.067 RESID 17 (V): H 7.969 7.969 8.316 -0.347 RESID 18 (A): N 126.013 126.013 127.705 -1.692 RESID 18 (A): HA 4.175 4.175 4.293 -0.118 RESID 18 (A): CA 50.963 50.963 51.751 -0.788 RESID 18 (A): CB 18.922 18.922 19.560 -0.638 RESID 18 (A): H 7.756 7.756 8.202 -0.446 RESID 19 (K): N 119.740 119.740 121.197 -1.457 RESID 19 (K): HA 3.489 3.489 4.033 -0.544 RESID 19 (K): CA 57.772 57.772 57.011 0.761 RESID 19 (K): CB 31.602 31.602 32.840 -1.238 RESID 19 (K): H 7.892 7.892 8.422 -0.530 RESID 20 (G): N 116.706 116.706 114.531 2.175 RESID 20 (G): CA 43.763 43.763 45.334 -1.571 RESID 20 (G): H 8.615 8.615 8.588 0.027 RESID 21 (L): N 123.004 123.004 123.301 -0.297 RESID 21 (L): HA 4.590 4.590 4.487 0.103 RESID 21 (L): CA 53.365 53.365 54.244 -0.879 RESID 21 (L): CB 40.962 40.962 46.084 -5.122 RESID 21 (L): H 8.013 8.013 7.933 0.080 RESID 22 (Q): N 117.502 117.502 117.704 -0.202 RESID 22 (Q): HA 5.126 5.126 5.261 -0.135 RESID 22 (Q): CA 53.669 53.669 54.496 -0.827 RESID 22 (Q): CB 30.914 30.914 31.125 -0.211 RESID 22 (Q): H 8.223 8.223 8.458 -0.235 RESID 23 (E): N 118.123 118.123 123.037 -4.914 RESID 23 (E): HA 4.562 4.562 4.750 -0.188 RESID 23 (E): CA 52.867 52.867 55.139 -2.272 RESID 23 (E): CB 32.874 32.874 31.504 1.370 RESID 23 (E): H 8.188 8.188 8.697 -0.509 RESID 24 (N): N 125.843 125.843 122.273 3.570 RESID 24 (N): HA 4.777 4.777 4.798 -0.021 RESID 24 (N): CA 52.511 52.511 52.517 -0.006 RESID 24 (N): CB 39.746 39.746 39.654 0.092 RESID 24 (N): H 9.391 9.391 8.577 0.814 RESID 25 (F): N 122.822 122.822 115.777 7.045 RESID 25 (F): HA 4.650 4.650 4.897 -0.247 RESID 25 (F): CA 57.123 57.123 55.746 1.377 RESID 25 (F): CB 39.059 39.059 40.803 -1.744 RESID 25 (F): H 8.059 8.059 7.598 0.461 RESID 26 (K): N 119.114 119.114 119.472 -0.358 RESID 26 (K): HA 5.244 5.244 4.690 0.554 RESID 26 (K): CA 52.976 52.976 56.140 -3.164 RESID 26 (K): CB 34.661 34.661 35.826 -1.165 RESID 26 (K): H 9.255 9.255 8.856 0.399 RESID 27 (A): N 125.586 125.586 128.493 -2.907 RESID 27 (A): HA 5.263 5.263 5.099 0.164 RESID 27 (A): CA 48.817 48.817 51.490 -2.673 RESID 27 (A): CB 21.160 21.160 22.122 -0.962 RESID 27 (A): H 9.119 9.119 8.419 0.700 RESID 28 (T): N 120.628 120.628 119.178 1.450 RESID 28 (T): HA 4.843 4.843 4.679 0.164 RESID 28 (T): CA 60.566 60.566 60.795 -0.229 RESID 28 (T): CB 69.478 69.478 70.507 -1.029 RESID 28 (T): H 9.061 9.061 7.890 1.171 RESID 29 (G): N 115.787 115.787 113.748 2.039 RESID 29 (G): CA 44.316 44.316 44.346 -0.030 RESID 29 (G): H 9.663 9.663 8.749 0.914 RESID 30 (I): N 123.084 123.084 124.442 -1.358 RESID 30 (I): HA 4.781 4.781 4.494 0.287 RESID 30 (I): CA 59.388 59.388 58.825 0.563 RESID 30 (I): CB 36.883 36.883 38.414 -1.531 RESID 30 (I): H 7.914 7.914 8.065 -0.151 RESID 31 (F): N 125.209 125.209 128.104 -2.895 RESID 31 (F): HA 5.370 5.370 5.231 0.139 RESID 31 (F): CA 56.487 56.487 55.764 0.723 RESID 31 (F): CB 41.153 41.153 42.432 -1.279 RESID 31 (F): H 8.316 8.316 8.979 -0.663 RESID 32 (T): N 113.843 113.843 123.052 -9.209 RESID 32 (T): HA 4.409 4.409 4.201 0.208 RESID 32 (T): CA 64.157 64.157 66.575 -2.418 RESID 32 (T): CB 68.540 68.540 69.221 -0.681 RESID 32 (T): H 9.335 9.335 8.835 0.500 RESID 33 (D): N 118.799 118.799 117.930 0.869 RESID 33 (D): HA 4.622 4.622 4.692 -0.070 RESID 33 (D): CA 51.963 51.963 53.967 -2.004 RESID 33 (D): CB 38.494 38.494 40.686 -2.192 RESID 33 (D): H 7.689 7.689 8.658 -0.969 RESID 34 (N): N 112.999 112.999 117.707 -4.708 RESID 34 (N): HA 4.350 4.350 4.641 -0.291 RESID 34 (N): CA 54.346 54.346 53.722 0.624 RESID 34 (N): CB 36.490 36.490 40.544 -4.054 RESID 34 (N): H 8.370 8.370 7.351 1.019 RESID 35 (S): N 115.544 115.544 114.400 1.144 RESID 35 (S): HA 4.410 4.410 4.280 0.130 RESID 35 (S): CA 57.882 57.882 59.097 -1.215 RESID 35 (S): CB 63.770 63.770 62.280 1.490 RESID 35 (S): H 7.990 7.990 8.123 -0.133 RESID 36 (N): N 116.055 116.055 119.446 -3.391 RESID 36 (N): CA 50.674 50.674 52.417 -1.743 RESID 36 (N): CB 41.799 41.799 40.697 1.102 RESID 36 (N): H 8.518 8.518 7.974 0.544 RESID 37 (S): N 113.193 113.193 114.814 -1.621 RESID 37 (S): HA 4.719 4.719 4.532 0.187 RESID 37 (S): CA 56.801 56.801 58.232 -1.431 RESID 37 (S): CB 64.872 64.872 64.653 0.219 RESID 37 (S): H 8.667 8.667 8.509 0.158 RESID 38 (D): N 123.964 123.964 121.039 2.925 RESID 38 (D): HA 4.982 4.982 4.577 0.405 RESID 38 (D): CA 54.201 54.201 55.476 -1.275 RESID 38 (D): CB 39.929 39.929 40.851 -0.922 RESID 38 (D): H 8.849 8.849 8.739 0.110 RESID 39 (I): N 121.214 121.214 123.682 -2.468 RESID 39 (I): HA 4.876 4.876 4.201 0.675 RESID 39 (I): CA 59.707 59.707 62.515 -2.808 RESID 39 (I): CB 37.086 37.086 38.571 -1.484 RESID 39 (I): H 8.816 8.816 7.977 0.839 RESID 40 (T): N 122.861 122.861 117.850 5.011 RESID 40 (T): HA 4.289 4.289 4.133 0.156 RESID 40 (T): CB 68.527 68.527 68.836 -0.309 RESID 40 (T): H 8.679 8.679 7.895 0.784 RESID 41 (D): N 114.076 114.076 119.607 -5.531 RESID 41 (D): HA 3.697 3.697 4.704 -1.007 RESID 41 (D): CA 53.478 53.478 54.099 -0.621 RESID 41 (D): CB 38.718 38.718 41.467 -2.749 RESID 41 (D): H 8.539 8.539 8.406 0.133 RESID 42 (Q): N 117.086 117.086 117.078 0.008 RESID 42 (Q): HA 4.146 4.146 4.002 0.144 RESID 42 (Q): CA 55.536 55.536 56.263 -0.727 RESID 42 (Q): CB 30.216 30.216 26.405 3.811 RESID 42 (Q): H 7.718 7.718 8.213 -0.495 RESID 43 (V): N 109.916 109.916 123.190 -13.274 RESID 43 (V): HA 4.091 4.091 3.802 0.289 RESID 43 (V): CA 58.840 58.840 64.193 -5.353 RESID 43 (V): CB 31.273 31.273 32.490 -1.217 RESID 43 (V): H 6.902 6.902 8.019 -1.117 RESID 44 (T): N 116.270 116.270 123.149 -6.879 RESID 44 (T): HA 4.311 4.311 4.541 -0.230 RESID 44 (T): CA 61.651 61.651 62.890 -1.239 RESID 44 (T): CB 68.890 68.890 69.154 -0.264 RESID 44 (T): H 8.787 8.787 7.990 0.797 RESID 45 (W): N 132.099 132.099 128.322 3.777 RESID 45 (W): HA 5.246 5.246 4.987 0.259 RESID 45 (W): CA 55.387 55.387 56.918 -1.531 RESID 45 (W): CB 30.077 30.077 32.446 -2.369 RESID 45 (W): H 10.351 10.351 8.735 1.616 RESID 46 (D): N 121.897 121.897 122.866 -0.969 RESID 46 (D): HA 4.859 4.859 4.991 -0.132 RESID 46 (D): CA 52.797 52.797 53.464 -0.667 RESID 46 (D): CB 45.075 45.075 44.816 0.259 RESID 46 (D): H 9.471 9.471 8.470 1.001 RESID 47 (S): N 113.805 113.805 117.735 -3.930 RESID 47 (S): HA 5.044 5.044 4.744 0.300 RESID 47 (S): CA 53.059 53.059 56.679 -3.620 RESID 47 (S): CB 64.880 64.880 65.433 -0.553 RESID 47 (S): H 8.502 8.502 8.483 0.019 RESID 48 (S): N 119.614 119.614 116.943 2.671 RESID 48 (S): HA 4.281 4.281 4.391 -0.110 RESID 48 (S): CA 59.404 59.404 59.827 -0.423 RESID 48 (S): CB 62.026 62.026 63.775 -1.749 RESID 48 (S): H 8.518 8.518 8.405 0.113 RESID 49 (N): N 118.260 118.260 119.104 -0.844 RESID 49 (N): HA 4.895 4.895 4.881 0.014 RESID 49 (N): CA 52.841 52.841 53.090 -0.249 RESID 49 (N): CB 37.720 37.720 39.847 -2.127 RESID 49 (N): H 7.816 7.816 8.524 -0.708 RESID 50 (T): N 119.289 119.289 115.803 3.486 RESID 50 (T): HA 4.567 4.567 4.634 -0.067 RESID 50 (T): CA 62.137 62.137 62.019 0.118 RESID 50 (T): CB 67.100 67.100 69.973 -2.873 RESID 50 (T): H 9.048 9.048 8.170 0.878 RESID 51 (D): N 118.825 118.825 121.399 -2.574 RESID 51 (D): HA 4.577 4.577 4.827 -0.250 RESID 51 (D): CA 54.690 54.690 54.883 -0.193 RESID 51 (D): CB 39.658 39.658 42.205 -2.547 RESID 51 (D): H 8.251 8.251 8.497 -0.246 RESID 52 (I): N 118.410 118.410 119.232 -0.822 RESID 52 (I): HA 3.926 3.926 4.341 -0.415 RESID 52 (I): CA 61.681 61.681 61.667 0.014 RESID 52 (I): CB 38.896 38.896 39.165 -0.269 RESID 52 (I): H 7.169 7.169 7.794 -0.625 RESID 53 (L): N 120.129 120.129 129.030 -8.901 RESID 53 (L): HA 5.022 5.022 5.176 -0.154 RESID 53 (L): CA 53.281 53.281 54.844 -1.563 RESID 53 (L): CB 46.405 46.405 45.122 1.283 RESID 53 (L): H 7.876 7.876 8.286 -0.410 RESID 54 (S): N 122.249 122.249 119.611 2.638 RESID 54 (S): HA 4.954 4.954 4.930 0.024 RESID 54 (S): CA 54.724 54.724 57.434 -2.710 RESID 54 (S): CB 64.417 64.417 65.579 -1.161 RESID 54 (S): H 8.650 8.650 8.939 -0.289 RESID 55 (I): N 123.973 123.973 121.595 2.378 RESID 55 (I): HA 4.902 4.902 4.513 0.389 RESID 55 (I): CA 58.868 58.868 59.463 -0.595 RESID 55 (I): CB 41.418 41.418 39.576 1.842 RESID 55 (I): H 9.081 9.081 8.439 0.642 RESID 56 (S): N 119.541 119.541 122.742 -3.201 RESID 56 (S): HA 4.384 4.384 4.711 -0.327 RESID 56 (S): CA 56.626 56.626 57.329 -0.703 RESID 56 (S): CB 63.106 63.106 64.091 -0.986 RESID 56 (S): H 7.905 7.905 8.211 -0.306 RESID 57 (N): N 124.208 124.208 121.729 2.479 RESID 57 (N): HA 5.016 5.016 4.877 0.139 RESID 57 (N): CA 52.469 52.469 52.618 -0.149 RESID 57 (N): CB 40.090 40.090 40.721 -0.631 RESID 57 (N): H 8.945 8.945 8.612 0.333 RESID 58 (A): N 124.301 124.301 120.785 3.516 RESID 58 (A): HA 4.134 4.134 4.074 0.060 RESID 58 (A): CA 51.287 51.287 53.188 -1.901 RESID 58 (A): CB 18.354 18.354 17.571 0.783 RESID 58 (A): H 8.150 8.150 8.898 -0.748 RESID 59 (S): N 113.293 113.293 112.990 0.303 RESID 59 (S): HA 4.706 4.706 4.242 0.464 RESID 59 (S): CA 60.003 60.003 59.981 0.022 RESID 59 (S): CB 62.574 62.574 63.502 -0.928 RESID 59 (S): H 8.377 8.377 8.334 0.043 RESID 60 (D): N 116.272 116.272 115.442 0.830 RESID 60 (D): HA 4.671 4.671 4.657 0.014 RESID 60 (D): CA 52.759 52.759 55.061 -2.302 RESID 60 (D): CB 39.712 39.712 41.812 -2.100 RESID 60 (D): H 8.310 8.310 8.236 0.074 RESID 61 (S): N 112.651 112.651 111.256 1.395 RESID 61 (S): HA 4.630 4.630 4.560 0.070 RESID 61 (S): CA 56.180 56.180 58.263 -2.083 RESID 61 (S): CB 61.843 61.843 64.133 -2.290 RESID 61 (S): H 7.588 7.588 7.615 -0.027 RESID 62 (H): N 119.790 119.790 121.363 -1.573 RESID 62 (H): HA 4.046 4.046 4.547 -0.501 RESID 62 (H): CA 56.919 56.919 55.308 1.611 RESID 62 (H): CB 27.524 27.524 30.304 -2.780 RESID 62 (H): H 8.030 8.030 8.055 -0.025 RESID 63 (G): N 113.297 113.297 108.110 5.187 RESID 63 (G): CA 43.653 43.653 43.508 0.145 RESID 63 (G): H 8.733 8.733 6.431 2.302 RESID 64 (L): N 120.663 120.663 113.457 7.206 RESID 64 (L): HA 4.386 4.386 4.786 -0.400 RESID 64 (L): CA 54.893 54.893 55.152 -0.259 RESID 64 (L): CB 41.463 41.463 42.920 -1.457 RESID 64 (L): H 7.680 7.680 7.551 0.129 RESID 65 (A): N 108.347 108.347 126.189 -17.842 RESID 65 (A): HA 5.402 5.402 4.840 0.562 RESID 65 (A): CA 49.267 49.267 50.679 -1.412 RESID 65 (A): CB 21.555 21.555 20.144 1.411 RESID 65 (A): H 9.874 9.874 8.694 1.180 RESID 66 (S): N 115.950 115.950 121.006 -5.056 RESID 66 (S): HA 4.906 4.906 5.748 -0.842 RESID 66 (S): CA 56.645 56.645 56.204 0.441 RESID 66 (S): CB 63.823 63.823 64.656 -0.833 RESID 66 (S): H 8.938 8.938 8.822 0.116 RESID 67 (T): N 113.595 113.595 119.656 -6.061 RESID 67 (T): HA 4.649 4.649 5.057 -0.408 RESID 67 (T): CA 59.216 59.216 60.876 -1.660 RESID 67 (T): CB 69.006 69.006 71.158 -2.152 RESID 67 (T): H 8.257 8.257 8.311 -0.054 RESID 68 (L): N 124.152 124.152 124.783 -0.631 RESID 68 (L): HA 4.362 4.362 4.765 -0.403 RESID 68 (L): CA 55.112 55.112 54.681 0.431 RESID 68 (L): CB 42.915 42.915 41.670 1.244 RESID 68 (L): H 8.616 8.616 8.093 0.523 RESID 69 (N): N 115.820 115.820 117.669 -1.849 RESID 69 (N): HA 4.660 4.660 4.892 -0.232 RESID 69 (N): CA 51.456 51.456 51.281 0.176 RESID 69 (N): CB 42.306 42.306 40.968 1.338 RESID 69 (N): H 7.965 7.965 7.614 0.351 RESID 70 (Q): N 114.562 114.562 121.461 -6.899 RESID 70 (Q): HA 3.926 3.926 4.373 -0.447 RESID 70 (Q): CA 55.237 55.237 56.648 -1.411 RESID 70 (Q): CB 29.006 29.006 28.555 0.451 RESID 70 (Q): H 8.287 8.287 8.983 -0.696 RESID 71 (G): N 108.005 108.005 114.594 -6.589 RESID 71 (G): CA 43.686 43.686 45.130 -1.444 RESID 71 (G): H 8.520 8.520 8.999 -0.479 RESID 72 (N): N 117.787 117.787 120.532 -2.745 RESID 72 (N): HA 5.473 5.473 4.924 0.549 RESID 72 (N): CA 51.691 51.691 52.019 -0.328 RESID 72 (N): CB 39.896 39.896 41.849 -1.953 RESID 72 (N): H 8.420 8.420 8.258 0.162 RESID 73 (V): N 115.846 115.846 112.342 3.504 RESID 73 (V): HA 4.527 4.527 4.502 0.025 RESID 73 (V): CA 58.975 58.975 59.868 -0.893 RESID 73 (V): CB 35.179 35.179 35.219 -0.040 RESID 73 (V): H 8.990 8.990 9.062 -0.072 RESID 74 (K): N 123.195 123.195 125.408 -2.213 RESID 74 (K): HA 5.154 5.154 4.630 0.524 RESID 74 (K): CA 53.881 53.881 54.531 -0.650 RESID 74 (K): CB 33.597 33.597 33.252 0.345 RESID 74 (K): H 8.715 8.715 7.891 0.824 RESID 75 (V): N 129.521 129.521 127.683 1.838 RESID 75 (V): HA 4.543 4.543 4.701 -0.158 RESID 75 (V): CA 60.816 60.816 61.419 -0.603 RESID 75 (V): CB 32.483 32.483 33.588 -1.105 RESID 75 (V): H 8.975 8.975 8.130 0.845 RESID 76 (T): N 120.544 120.544 118.927 1.617 RESID 76 (T): HA 5.067 5.067 4.618 0.449 RESID 76 (T): CA 59.783 59.783 60.000 -0.217 RESID 76 (T): CB 70.733 70.733 71.821 -1.088 RESID 76 (T): H 8.650 8.650 8.447 0.203 RESID 77 (A): N 126.453 126.453 123.646 2.807 RESID 77 (A): HA 4.380 4.380 5.073 -0.693 RESID 77 (A): CA 48.430 48.430 50.429 -1.999 RESID 77 (A): CB 20.544 20.544 21.318 -0.774 RESID 77 (A): H 8.674 8.674 7.925 0.749 RESID 78 (S): N 113.566 113.566 115.513 -1.947 RESID 78 (S): HA 5.377 5.377 4.741 0.636 RESID 78 (S): CA 56.077 56.077 57.573 -1.496 RESID 78 (S): CB 65.730 65.730 66.349 -0.619 RESID 78 (S): H 8.116 8.116 8.502 -0.386 RESID 79 (I): N 121.070 121.070 123.954 -2.884 RESID 79 (I): HA 4.148 4.148 4.457 -0.309 RESID 79 (I): CA 61.124 61.124 60.495 0.629 RESID 79 (I): CB 38.809 38.809 40.509 -1.700 RESID 79 (I): H 8.446 8.446 8.384 0.062 RESID 80 (G): N 117.155 117.155 117.170 -0.015 RESID 80 (G): CA 46.006 46.006 46.555 -0.549 RESID 80 (G): H 8.899 8.899 8.964 -0.065 RESID 81 (G): N 110.715 110.715 110.782 -0.067 RESID 81 (G): CA 44.378 44.378 44.726 -0.348 RESID 81 (G): H 8.742 8.742 8.069 0.673 RESID 82 (I): N 124.113 124.113 121.267 2.846 RESID 82 (I): HA 4.202 4.202 4.211 -0.009 RESID 82 (I): CA 59.033 59.033 60.006 -0.973 RESID 82 (I): CB 36.777 36.777 38.468 -1.691 RESID 82 (I): H 8.188 8.188 7.665 0.523 RESID 83 (Q): N 122.453 122.453 121.671 0.782 RESID 83 (Q): HA 5.396 5.396 4.967 0.429 RESID 83 (Q): CA 53.020 53.020 54.067 -1.047 RESID 83 (Q): CB 32.515 32.515 32.660 -0.145 RESID 83 (Q): H 8.423 8.423 8.167 0.256 RESID 84 (G): N 111.436 111.436 107.012 4.424 RESID 84 (G): CA 43.698 43.698 43.708 -0.010 RESID 84 (G): H 8.931 8.931 8.601 0.330 RESID 85 (S): N 113.877 113.877 115.203 -1.326 RESID 85 (S): HA 5.843 5.843 4.755 1.088 RESID 85 (S): CA 56.264 56.264 57.323 -1.059 RESID 85 (S): CB 66.946 66.946 65.788 1.158 RESID 85 (S): H 8.710 8.710 8.222 0.488 RESID 86 (T): N 115.389 115.389 117.674 -2.285 RESID 86 (T): HA 4.772 4.772 4.680 0.092 RESID 86 (T): CA 60.313 60.313 60.664 -0.351 RESID 86 (T): CB 69.852 69.852 70.819 -0.967 RESID 86 (T): H 8.854 8.854 8.518 0.336 RESID 87 (D): N 124.622 124.622 125.297 -0.675 RESID 87 (D): HA 5.438 5.438 4.994 0.444 RESID 87 (D): CA 53.796 53.796 53.452 0.344 RESID 87 (D): CB 42.010 42.010 42.749 -0.739 RESID 87 (D): H 7.953 7.953 8.409 -0.456 RESID 88 (F): N 123.577 123.577 124.843 -1.266 RESID 88 (F): HA 4.933 4.933 5.629 -0.696 RESID 88 (F): CA 56.968 56.968 55.772 1.196 RESID 88 (F): CB 42.884 42.884 43.792 -0.908 RESID 88 (F): H 9.094 9.094 8.420 0.674 RESID 89 (K): N 126.966 126.966 124.598 2.368 RESID 89 (K): HA 5.037 5.037 4.712 0.325 RESID 89 (K): CA 53.889 53.889 55.294 -1.405 RESID 89 (K): CB 34.669 34.669 35.348 -0.679 RESID 89 (K): H 7.269 7.269 8.170 -0.901 RESID 90 (V): N 126.146 126.146 128.147 -2.001 RESID 90 (V): HA 5.008 5.008 4.985 0.023 RESID 90 (V): CA 59.547 59.547 61.607 -2.060 RESID 90 (V): CB 30.948 30.948 31.330 -0.382 RESID 90 (V): H 9.086 9.086 8.350 0.736 RESID 91 (T): N 120.506 120.506 120.414 0.092 RESID 91 (T): HA 4.568 4.568 4.805 -0.237 RESID 91 (T): CA 59.348 59.348 59.693 -0.345 RESID 91 (T): CB 68.970 68.970 71.231 -2.260 RESID 91 (T): H 8.757 8.757 7.942 0.815 N HA C CA CB H RESID 3 (A): -1.518 -0.251 ----- -0.987 -0.763 0.151 RESID 4 (A): -0.840 0.255 ----- -1.756 1.403 0.295 RESID 5 (L): 1.935 -0.970 ----- 1.280 -0.817 0.493 RESID 6 (V): 7.944 0.968 ----- -0.092 3.461 2.948 RESID 7 (S): -6.230 -0.092 ----- -0.544 1.276 -0.315 RESID 8 (I): -8.623 -0.215 ----- -0.021 0.056 0.696 RESID 9 (S): -3.883 0.028 ----- -1.389 0.478 0.724 RESID 10 (V): 1.343 0.309 ----- 0.391 -0.082 0.297 RESID 11 (S): -3.471 ----- ----- ----- 1.224 0.827 RESID 12 (P): ----- 0.141 ----- -1.808 1.944 ----- RESID 13 (T): -1.417 0.231 ----- -0.731 -0.550 0.294 RESID 14 (N): 0.200 -0.452 ----- 0.172 -2.478 -0.087 RESID 15 (S): -4.554 -0.014 ----- -1.668 -0.666 0.170 RESID 16 (T): -1.566 0.494 ----- -2.751 0.777 -0.151 RESID 17 (V): -3.311 0.107 ----- 1.106 0.067 -0.347 RESID 18 (A): -1.692 -0.118 ----- -0.788 -0.638 -0.446 RESID 19 (K): -1.457 -0.544 ----- 0.761 -1.238 -0.530 RESID 20 (G): 2.175 ----- ----- -1.571 ----- 0.027 RESID 21 (L): -0.297 0.103 ----- -0.879 -5.122 0.080 RESID 22 (Q): -0.202 -0.135 ----- -0.827 -0.211 -0.235 RESID 23 (E): -4.914 -0.188 ----- -2.272 1.370 -0.509 RESID 24 (N): 3.570 -0.021 ----- -0.006 0.092 0.814 RESID 25 (F): 7.045 -0.247 ----- 1.377 -1.744 0.461 RESID 26 (K): -0.358 0.554 ----- -3.164 -1.165 0.399 RESID 27 (A): -2.907 0.164 ----- -2.673 -0.962 0.700 RESID 28 (T): 1.450 0.164 ----- -0.229 -1.029 1.171 RESID 29 (G): 2.039 ----- ----- -0.030 ----- 0.914 RESID 30 (I): -1.358 0.287 ----- 0.563 -1.531 -0.151 RESID 31 (F): -2.895 0.139 ----- 0.723 -1.279 -0.663 RESID 32 (T): -9.209 0.208 ----- -2.418 -0.681 0.500 RESID 33 (D): 0.869 -0.070 ----- -2.004 -2.192 -0.969 RESID 34 (N): -4.708 -0.291 ----- 0.624 -4.054 1.019 RESID 35 (S): 1.144 0.130 ----- -1.215 1.490 -0.133 RESID 36 (N): -3.391 ----- ----- -1.743 1.102 0.544 RESID 37 (S): -1.621 0.187 ----- -1.431 0.219 0.158 RESID 38 (D): 2.925 0.405 ----- -1.275 -0.922 0.110 RESID 39 (I): -2.468 0.675 ----- -2.808 -1.484 0.839 RESID 40 (T): 5.011 0.156 ----- ----- -0.309 0.784 RESID 41 (D): -5.531 -1.007 ----- -0.621 -2.749 0.133 RESID 42 (Q): 0.008 0.144 ----- -0.727 3.811 -0.495 RESID 43 (V): -13.274 0.289 ----- -5.353 -1.217 -1.117 RESID 44 (T): -6.879 -0.230 ----- -1.239 -0.264 0.797 RESID 45 (W): 3.777 0.259 ----- -1.531 -2.369 1.616 RESID 46 (D): -0.969 -0.132 ----- -0.667 0.259 1.001 RESID 47 (S): -3.930 0.300 ----- -3.620 -0.553 0.019 RESID 48 (S): 2.671 -0.110 ----- -0.423 -1.749 0.113 RESID 49 (N): -0.844 0.014 ----- -0.249 -2.127 -0.708 RESID 50 (T): 3.486 -0.067 ----- 0.118 -2.873 0.878 RESID 51 (D): -2.574 -0.250 ----- -0.193 -2.547 -0.246 RESID 52 (I): -0.822 -0.415 ----- 0.014 -0.269 -0.625 RESID 53 (L): -8.901 -0.154 ----- -1.563 1.283 -0.410 RESID 54 (S): 2.638 0.024 ----- -2.710 -1.161 -0.289 RESID 55 (I): 2.378 0.389 ----- -0.595 1.842 0.642 RESID 56 (S): -3.201 -0.327 ----- -0.703 -0.986 -0.306 RESID 57 (N): 2.479 0.139 ----- -0.149 -0.631 0.333 RESID 58 (A): 3.516 0.060 ----- -1.901 0.783 -0.748 RESID 59 (S): 0.303 0.464 ----- 0.022 -0.928 0.043 RESID 60 (D): 0.830 0.014 ----- -2.302 -2.100 0.074 RESID 61 (S): 1.395 0.070 ----- -2.083 -2.290 -0.027 RESID 62 (H): -1.573 -0.501 ----- 1.611 -2.780 -0.025 RESID 63 (G): 5.187 ----- ----- 0.145 ----- 2.302 RESID 64 (L): 7.206 -0.400 ----- -0.259 -1.457 0.129 RESID 65 (A): -17.842 0.562 ----- -1.412 1.411 1.180 RESID 66 (S): -5.056 -0.842 ----- 0.441 -0.833 0.116 RESID 67 (T): -6.061 -0.408 ----- -1.660 -2.152 -0.054 RESID 68 (L): -0.631 -0.403 ----- 0.431 1.244 0.523 RESID 69 (N): -1.849 -0.232 ----- 0.176 1.338 0.351 RESID 70 (Q): -6.899 -0.447 ----- -1.411 0.451 -0.696 RESID 71 (G): -6.589 ----- ----- -1.444 ----- -0.479 RESID 72 (N): -2.745 0.549 ----- -0.328 -1.953 0.162 RESID 73 (V): 3.504 0.025 ----- -0.893 -0.040 -0.072 RESID 74 (K): -2.213 0.524 ----- -0.650 0.345 0.824 RESID 75 (V): 1.838 -0.158 ----- -0.603 -1.105 0.845 RESID 76 (T): 1.617 0.449 ----- -0.217 -1.088 0.203 RESID 77 (A): 2.807 -0.693 ----- -1.999 -0.774 0.749 RESID 78 (S): -1.947 0.636 ----- -1.496 -0.619 -0.386 RESID 79 (I): -2.884 -0.309 ----- 0.629 -1.700 0.062 RESID 80 (G): -0.015 ----- ----- -0.549 ----- -0.065 RESID 81 (G): -0.067 ----- ----- -0.348 ----- 0.673 RESID 82 (I): 2.846 -0.009 ----- -0.973 -1.691 0.523 RESID 83 (Q): 0.782 0.429 ----- -1.047 -0.145 0.256 RESID 84 (G): 4.424 ----- ----- -0.010 ----- 0.330 RESID 85 (S): -1.326 1.088 ----- -1.059 1.158 0.488 RESID 86 (T): -2.285 0.092 ----- -0.351 -0.967 0.336 RESID 87 (D): -0.675 0.444 ----- 0.344 -0.739 -0.456 RESID 88 (F): -1.266 -0.696 ----- 1.196 -0.908 0.674 RESID 89 (K): 2.368 0.325 ----- -1.405 -0.679 -0.901 RESID 90 (V): -2.001 0.023 ----- -2.060 -0.382 0.736 RESID 91 (T): 0.092 -0.237 ----- -0.345 -2.260 0.815 DATA CS_STAT_INFO N RMS: 4.294 ppm Count: 88 Average Difference: 1.022 +/- 4.194 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 94 Average Difference: -0.002 +/- 0.428 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: 1.461 ppm Count: 88 Average Difference: 0.844 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.606 ppm Count: 83 Average Difference: 0.594 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 88 Average Difference: -0.235 +/- 0.662 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.751 -0.480 RESID 2 (P): CA 61.221 61.221 62.924 -1.703 RESID 2 (P): CB 31.416 31.416 32.626 -1.210 RESID 3 (A): N 123.801 123.801 121.127 2.674 RESID 3 (A): HA 4.206 4.206 4.344 -0.138 RESID 3 (A): CA 51.395 51.395 51.952 -0.557 RESID 3 (A): CB 18.840 18.840 21.076 -2.236 RESID 3 (A): H 8.647 8.647 8.055 0.592 RESID 4 (A): N 124.058 124.058 121.632 2.426 RESID 4 (A): HA 4.679 4.679 4.699 -0.020 RESID 4 (A): CA 50.022 50.022 52.222 -2.200 RESID 4 (A): CB 19.897 19.897 19.415 0.482 RESID 4 (A): H 8.239 8.239 8.388 -0.149 RESID 5 (L): N 124.019 124.019 125.518 -1.499 RESID 5 (L): HA 3.372 3.372 4.570 -1.198 RESID 5 (L): CA 55.008 55.008 55.231 -0.223 RESID 5 (L): CB 41.242 41.242 43.677 -2.435 RESID 5 (L): H 8.560 8.560 8.939 -0.379 RESID 6 (V): N 123.358 123.358 121.183 2.175 RESID 6 (V): HA 4.101 4.101 3.267 0.834 RESID 6 (V): CA 62.340 62.340 62.731 -0.391 RESID 6 (V): CB 32.948 32.948 31.238 1.710 RESID 6 (V): H 9.119 9.119 7.988 1.131 RESID 7 (S): N 112.139 112.139 120.836 -8.697 RESID 7 (S): HA 4.445 4.445 4.550 -0.105 RESID 7 (S): CA 56.349 56.349 58.735 -2.386 RESID 7 (S): CB 64.361 64.361 63.901 0.460 RESID 7 (S): H 7.680 7.680 7.883 -0.203 RESID 8 (I): N 118.677 118.677 127.319 -8.642 RESID 8 (I): HA 4.681 4.681 4.604 0.077 RESID 8 (I): CA 59.146 59.146 59.898 -0.752 RESID 8 (I): CB 41.674 41.674 39.724 1.950 RESID 8 (I): H 8.354 8.354 8.463 -0.109 RESID 9 (S): N 121.319 121.319 122.503 -1.184 RESID 9 (S): HA 4.859 4.859 4.684 0.175 RESID 9 (S): CA 55.381 55.381 57.654 -2.273 RESID 9 (S): CB 64.243 64.243 63.690 0.553 RESID 9 (S): H 9.028 9.028 8.253 0.775 RESID 10 (V): N 127.508 127.508 125.572 1.936 RESID 10 (V): HA 5.051 5.051 4.279 0.772 RESID 10 (V): CA 60.912 60.912 60.792 0.120 RESID 10 (V): CB 33.387 33.387 33.132 0.255 RESID 10 (V): H 8.911 8.911 8.470 0.441 RESID 11 (S): N 121.861 121.861 125.229 -3.368 RESID 11 (S): CB 64.373 64.373 62.850 1.523 RESID 11 (S): H 9.205 9.205 8.571 0.634 RESID 12 (P): HA 4.710 4.710 4.318 0.392 RESID 12 (P): CA 60.899 60.899 62.228 -1.329 RESID 12 (P): CB 34.089 34.089 32.387 1.702 RESID 13 (T): N 116.138 116.138 115.583 0.555 RESID 13 (T): HA 4.766 4.766 4.310 0.456 RESID 13 (T): CA 60.153 60.153 60.187 -0.034 RESID 13 (T): CB 69.426 69.426 69.598 -0.172 RESID 13 (T): H 8.679 8.679 8.071 0.608 RESID 14 (N): N 124.457 124.457 127.408 -2.951 RESID 14 (N): HA 4.697 4.697 4.947 -0.250 RESID 14 (N): CA 53.128 53.128 53.047 0.081 RESID 14 (N): CB 36.593 36.593 38.872 -2.279 RESID 14 (N): H 8.710 8.710 8.785 -0.075 RESID 15 (S): N 113.672 113.672 117.408 -3.736 RESID 15 (S): HA 4.651 4.651 4.486 0.165 RESID 15 (S): CA 55.644 55.644 57.728 -2.084 RESID 15 (S): CB 63.953 63.953 64.258 -0.305 RESID 15 (S): H 9.127 9.127 8.561 0.566 RESID 16 (T): N 113.578 113.578 116.030 -2.452 RESID 16 (T): HA 4.975 4.975 4.755 0.220 RESID 16 (T): CA 58.445 58.445 60.800 -2.355 RESID 16 (T): CB 70.534 70.534 69.568 0.966 RESID 16 (T): H 7.962 7.962 8.145 -0.183 RESID 17 (V): N 121.480 121.480 119.071 2.409 RESID 17 (V): HA 4.322 4.322 4.638 -0.316 RESID 17 (V): CA 59.937 59.937 59.818 0.119 RESID 17 (V): CB 35.404 35.404 35.763 -0.359 RESID 17 (V): H 7.969 7.969 9.112 -1.143 RESID 18 (A): N 126.013 126.013 125.616 0.397 RESID 18 (A): HA 4.175 4.175 4.247 -0.072 RESID 18 (A): CA 50.963 50.963 51.994 -1.031 RESID 18 (A): CB 18.922 18.922 19.383 -0.461 RESID 18 (A): H 7.756 7.756 8.368 -0.612 RESID 19 (K): N 119.740 119.740 121.774 -2.034 RESID 19 (K): HA 3.489 3.489 3.991 -0.502 RESID 19 (K): CA 57.772 57.772 57.145 0.627 RESID 19 (K): CB 31.602 31.602 32.183 -0.581 RESID 19 (K): H 7.892 7.892 8.286 -0.394 RESID 20 (G): N 116.706 116.706 113.218 3.488 RESID 20 (G): CA 43.763 43.763 45.551 -1.788 RESID 20 (G): H 8.615 8.615 8.436 0.179 RESID 21 (L): N 123.004 123.004 125.264 -2.260 RESID 21 (L): HA 4.590 4.590 4.574 0.016 RESID 21 (L): CA 53.365 53.365 54.968 -1.603 RESID 21 (L): CB 40.962 40.962 46.583 -5.621 RESID 21 (L): H 8.013 8.013 7.968 0.045 RESID 22 (Q): N 117.502 117.502 120.861 -3.359 RESID 22 (Q): HA 5.126 5.126 5.052 0.074 RESID 22 (Q): CA 53.669 53.669 54.391 -0.722 RESID 22 (Q): CB 30.914 30.914 31.326 -0.412 RESID 22 (Q): H 8.223 8.223 8.446 -0.223 RESID 23 (E): N 118.123 118.123 123.581 -5.458 RESID 23 (E): HA 4.562 4.562 4.631 -0.069 RESID 23 (E): CA 52.867 52.867 54.982 -2.115 RESID 23 (E): CB 32.874 32.874 32.968 -0.094 RESID 23 (E): H 8.188 8.188 8.359 -0.171 RESID 24 (N): N 125.843 125.843 122.182 3.661 RESID 24 (N): HA 4.777 4.777 4.762 0.015 RESID 24 (N): CA 52.511 52.511 53.287 -0.776 RESID 24 (N): CB 39.746 39.746 38.775 0.971 RESID 24 (N): H 9.391 9.391 8.576 0.815 RESID 25 (F): N 122.822 122.822 120.255 2.567 RESID 25 (F): HA 4.650 4.650 4.474 0.176 RESID 25 (F): CA 57.123 57.123 58.325 -1.202 RESID 25 (F): CB 39.059 39.059 42.499 -3.440 RESID 25 (F): H 8.059 8.059 8.435 -0.376 RESID 26 (K): N 119.114 119.114 123.316 -4.202 RESID 26 (K): HA 5.244 5.244 4.701 0.543 RESID 26 (K): CA 52.976 52.976 54.751 -1.775 RESID 26 (K): CB 34.661 34.661 37.375 -2.714 RESID 26 (K): H 9.255 9.255 8.545 0.710 RESID 27 (A): N 125.586 125.586 124.385 1.201 RESID 27 (A): HA 5.263 5.263 4.958 0.305 RESID 27 (A): CA 48.817 48.817 50.866 -2.049 RESID 27 (A): CB 21.160 21.160 20.294 0.866 RESID 27 (A): H 9.119 9.119 8.408 0.711 RESID 28 (T): N 120.628 120.628 118.383 2.245 RESID 28 (T): HA 4.843 4.843 4.464 0.379 RESID 28 (T): CA 60.566 60.566 60.981 -0.415 RESID 28 (T): CB 69.478 69.478 69.679 -0.201 RESID 28 (T): H 9.061 9.061 7.987 1.074 RESID 29 (G): N 115.787 115.787 116.825 -1.038 RESID 29 (G): CA 44.316 44.316 44.415 -0.099 RESID 29 (G): H 9.663 9.663 8.527 1.136 RESID 30 (I): N 123.084 123.084 124.317 -1.233 RESID 30 (I): HA 4.781 4.781 4.521 0.260 RESID 30 (I): CA 59.388 59.388 59.964 -0.576 RESID 30 (I): CB 36.883 36.883 41.930 -5.047 RESID 30 (I): H 7.914 7.914 8.551 -0.637 RESID 31 (F): N 125.209 125.209 124.041 1.168 RESID 31 (F): HA 5.370 5.370 4.929 0.441 RESID 31 (F): CA 56.487 56.487 57.441 -0.954 RESID 31 (F): CB 41.153 41.153 39.841 1.312 RESID 31 (F): H 8.316 8.316 8.242 0.074 RESID 32 (T): N 113.843 113.843 117.757 -3.914 RESID 32 (T): HA 4.409 4.409 4.160 0.249 RESID 32 (T): CA 64.157 64.157 64.991 -0.834 RESID 32 (T): CB 68.540 68.540 68.675 -0.135 RESID 32 (T): H 9.335 9.335 9.000 0.335 RESID 33 (D): N 118.799 118.799 120.618 -1.819 RESID 33 (D): HA 4.622 4.622 4.831 -0.209 RESID 33 (D): CA 51.963 51.963 53.201 -1.238 RESID 33 (D): CB 38.494 38.494 41.339 -2.845 RESID 33 (D): H 7.689 7.689 8.289 -0.600 RESID 34 (N): N 112.999 112.999 117.860 -4.861 RESID 34 (N): HA 4.350 4.350 4.795 -0.445 RESID 34 (N): CA 54.346 54.346 53.658 0.688 RESID 34 (N): CB 36.490 36.490 40.174 -3.684 RESID 34 (N): H 8.370 8.370 7.753 0.617 RESID 35 (S): N 115.544 115.544 117.601 -2.057 RESID 35 (S): HA 4.410 4.410 4.384 0.026 RESID 35 (S): CA 57.882 57.882 60.082 -2.200 RESID 35 (S): CB 63.770 63.770 63.480 0.290 RESID 35 (S): H 7.990 7.990 8.506 -0.516 RESID 36 (N): N 116.055 116.055 122.711 -6.656 RESID 36 (N): CA 50.674 50.674 51.790 -1.116 RESID 36 (N): CB 41.799 41.799 42.242 -0.443 RESID 36 (N): H 8.518 8.518 8.166 0.352 RESID 37 (S): N 113.193 113.193 115.271 -2.078 RESID 37 (S): HA 4.719 4.719 4.653 0.066 RESID 37 (S): CA 56.801 56.801 56.856 -0.055 RESID 37 (S): CB 64.872 64.872 65.707 -0.835 RESID 37 (S): H 8.667 8.667 8.599 0.068 RESID 38 (D): N 123.964 123.964 120.839 3.125 RESID 38 (D): HA 4.982 4.982 4.642 0.340 RESID 38 (D): CA 54.201 54.201 55.393 -1.192 RESID 38 (D): CB 39.929 39.929 40.447 -0.518 RESID 38 (D): H 8.849 8.849 8.721 0.128 RESID 39 (I): N 121.214 121.214 125.567 -4.353 RESID 39 (I): HA 4.876 4.876 4.347 0.529 RESID 39 (I): CA 59.707 59.707 62.602 -2.895 RESID 39 (I): CB 37.086 37.086 39.499 -2.413 RESID 39 (I): H 8.816 8.816 8.100 0.716 RESID 40 (T): N 122.861 122.861 117.227 5.634 RESID 40 (T): HA 4.289 4.289 4.207 0.082 RESID 40 (T): CB 68.527 68.527 68.624 -0.096 RESID 40 (T): H 8.679 8.679 8.164 0.515 RESID 41 (D): N 114.076 114.076 119.512 -5.436 RESID 41 (D): HA 3.697 3.697 4.662 -0.965 RESID 41 (D): CA 53.478 53.478 54.760 -1.282 RESID 41 (D): CB 38.718 38.718 41.313 -2.595 RESID 41 (D): H 8.539 8.539 8.574 -0.035 RESID 42 (Q): N 117.086 117.086 117.309 -0.223 RESID 42 (Q): HA 4.146 4.146 4.094 0.052 RESID 42 (Q): CA 55.536 55.536 56.238 -0.702 RESID 42 (Q): CB 30.216 30.216 27.968 2.248 RESID 42 (Q): H 7.718 7.718 8.045 -0.327 RESID 43 (V): N 109.916 109.916 123.296 -13.380 RESID 43 (V): HA 4.091 4.091 4.004 0.087 RESID 43 (V): CA 58.840 58.840 62.203 -3.364 RESID 43 (V): CB 31.273 31.273 32.981 -1.708 RESID 43 (V): H 6.902 6.902 8.381 -1.479 RESID 44 (T): N 116.270 116.270 124.256 -7.986 RESID 44 (T): HA 4.311 4.311 4.311 0.000 RESID 44 (T): CA 61.651 61.651 61.646 0.005 RESID 44 (T): CB 68.890 68.890 67.863 1.027 RESID 44 (T): H 8.787 8.787 8.039 0.748 RESID 45 (W): N 132.099 132.099 126.268 5.831 RESID 45 (W): HA 5.246 5.246 5.327 -0.081 RESID 45 (W): CA 55.387 55.387 54.789 0.598 RESID 45 (W): CB 30.077 30.077 31.585 -1.508 RESID 45 (W): H 10.351 10.351 7.705 2.646 RESID 46 (D): N 121.897 121.897 122.115 -0.218 RESID 46 (D): HA 4.859 4.859 5.092 -0.233 RESID 46 (D): CA 52.797 52.797 53.967 -1.170 RESID 46 (D): CB 45.075 45.075 45.817 -0.742 RESID 46 (D): H 9.471 9.471 8.428 1.043 RESID 47 (S): N 113.805 113.805 116.527 -2.722 RESID 47 (S): HA 5.044 5.044 4.943 0.101 RESID 47 (S): CA 53.059 53.059 56.595 -3.536 RESID 47 (S): CB 64.880 64.880 64.818 0.062 RESID 47 (S): H 8.502 8.502 8.297 0.205 RESID 48 (S): N 119.614 119.614 117.980 1.634 RESID 48 (S): HA 4.281 4.281 4.311 -0.030 RESID 48 (S): CA 59.404 59.404 59.071 0.333 RESID 48 (S): CB 62.026 62.026 63.850 -1.824 RESID 48 (S): H 8.518 8.518 8.581 -0.063 RESID 49 (N): N 118.260 118.260 119.649 -1.389 RESID 49 (N): HA 4.895 4.895 4.921 -0.026 RESID 49 (N): CA 52.841 52.841 52.899 -0.058 RESID 49 (N): CB 37.720 37.720 40.376 -2.656 RESID 49 (N): H 7.816 7.816 8.662 -0.846 RESID 50 (T): N 119.289 119.289 115.963 3.326 RESID 50 (T): HA 4.567 4.567 4.419 0.148 RESID 50 (T): CA 62.137 62.137 62.784 -0.647 RESID 50 (T): CB 67.100 67.100 69.573 -2.473 RESID 50 (T): H 9.048 9.048 8.534 0.514 RESID 51 (D): N 118.825 118.825 123.293 -4.468 RESID 51 (D): HA 4.577 4.577 4.818 -0.241 RESID 51 (D): CA 54.690 54.690 54.598 0.092 RESID 51 (D): CB 39.658 39.658 42.403 -2.745 RESID 51 (D): H 8.251 8.251 8.473 -0.222 RESID 52 (I): N 118.410 118.410 121.644 -3.234 RESID 52 (I): HA 3.926 3.926 4.366 -0.440 RESID 52 (I): CA 61.681 61.681 60.906 0.775 RESID 52 (I): CB 38.896 38.896 38.224 0.672 RESID 52 (I): H 7.169 7.169 8.023 -0.854 RESID 53 (L): N 120.129 120.129 127.244 -7.115 RESID 53 (L): HA 5.022 5.022 4.974 0.048 RESID 53 (L): CA 53.281 53.281 53.422 -0.141 RESID 53 (L): CB 46.405 46.405 42.709 3.696 RESID 53 (L): H 7.876 7.876 8.357 -0.481 RESID 54 (S): N 122.249 122.249 119.843 2.406 RESID 54 (S): HA 4.954 4.954 4.845 0.109 RESID 54 (S): CA 54.724 54.724 57.135 -2.411 RESID 54 (S): CB 64.417 64.417 66.368 -1.951 RESID 54 (S): H 8.650 8.650 8.823 -0.173 RESID 55 (I): N 123.973 123.973 124.426 -0.453 RESID 55 (I): HA 4.902 4.902 4.947 -0.045 RESID 55 (I): CA 58.868 58.868 60.062 -1.194 RESID 55 (I): CB 41.418 41.418 41.707 -0.289 RESID 55 (I): H 9.081 9.081 8.536 0.545 RESID 56 (S): N 119.541 119.541 125.452 -5.911 RESID 56 (S): HA 4.384 4.384 4.263 0.121 RESID 56 (S): CA 56.626 56.626 56.780 -0.154 RESID 56 (S): CB 63.106 63.106 65.180 -2.074 RESID 56 (S): H 7.905 7.905 8.914 -1.009 RESID 57 (N): N 124.208 124.208 122.202 2.006 RESID 57 (N): HA 5.016 5.016 4.622 0.394 RESID 57 (N): CA 52.469 52.469 52.840 -0.371 RESID 57 (N): CB 40.090 40.090 39.404 0.686 RESID 57 (N): H 8.945 8.945 7.563 1.382 RESID 58 (A): N 124.301 124.301 122.446 1.855 RESID 58 (A): HA 4.134 4.134 4.532 -0.398 RESID 58 (A): CA 51.287 51.287 51.974 -0.687 RESID 58 (A): CB 18.354 18.354 19.694 -1.340 RESID 58 (A): H 8.150 8.150 8.045 0.105 RESID 59 (S): N 113.293 113.293 115.205 -1.912 RESID 59 (S): HA 4.706 4.706 4.163 0.543 RESID 59 (S): CA 60.003 60.003 59.168 0.835 RESID 59 (S): CB 62.574 62.574 62.963 -0.389 RESID 59 (S): H 8.377 8.377 7.971 0.406 RESID 60 (D): N 116.272 116.272 118.344 -2.072 RESID 60 (D): HA 4.671 4.671 4.671 0.000 RESID 60 (D): CA 52.759 52.759 55.222 -2.463 RESID 60 (D): CB 39.712 39.712 39.918 -0.206 RESID 60 (D): H 8.310 8.310 8.263 0.047 RESID 61 (S): N 112.651 112.651 110.021 2.630 RESID 61 (S): HA 4.630 4.630 4.436 0.194 RESID 61 (S): CA 56.180 56.180 58.705 -2.525 RESID 61 (S): CB 61.843 61.843 63.711 -1.868 RESID 61 (S): H 7.588 7.588 7.475 0.113 RESID 62 (H): N 119.790 119.790 122.193 -2.403 RESID 62 (H): HA 4.046 4.046 4.790 -0.744 RESID 62 (H): CA 56.919 56.919 54.831 2.088 RESID 62 (H): CB 27.524 27.524 30.701 -3.176 RESID 62 (H): H 8.030 8.030 7.775 0.255 RESID 63 (G): N 113.297 113.297 111.411 1.886 RESID 63 (G): CA 43.653 43.653 44.855 -1.202 RESID 63 (G): H 8.733 8.733 8.671 0.062 RESID 64 (L): N 120.663 120.663 117.829 2.834 RESID 64 (L): HA 4.386 4.386 4.517 -0.131 RESID 64 (L): CA 54.893 54.893 55.130 -0.236 RESID 64 (L): CB 41.463 41.463 44.223 -2.760 RESID 64 (L): H 7.680 7.680 7.694 -0.014 RESID 65 (A): N 108.347 108.347 129.995 -21.648 RESID 65 (A): HA 5.402 5.402 4.837 0.565 RESID 65 (A): CA 49.267 49.267 50.520 -1.254 RESID 65 (A): CB 21.555 21.555 20.758 0.797 RESID 65 (A): H 9.874 9.874 8.673 1.201 RESID 66 (S): N 115.950 115.950 120.698 -4.748 RESID 66 (S): HA 4.906 4.906 5.642 -0.736 RESID 66 (S): CA 56.645 56.645 55.866 0.779 RESID 66 (S): CB 63.823 63.823 64.915 -1.092 RESID 66 (S): H 8.938 8.938 8.854 0.084 RESID 67 (T): N 113.595 113.595 118.349 -4.754 RESID 67 (T): HA 4.649 4.649 4.917 -0.268 RESID 67 (T): CA 59.216 59.216 60.922 -1.706 RESID 67 (T): CB 69.006 69.006 71.580 -2.574 RESID 67 (T): H 8.257 8.257 8.153 0.104 RESID 68 (L): N 124.152 124.152 127.568 -3.416 RESID 68 (L): HA 4.362 4.362 4.774 -0.412 RESID 68 (L): CA 55.112 55.112 54.854 0.258 RESID 68 (L): CB 42.915 42.915 43.071 -0.156 RESID 68 (L): H 8.616 8.616 8.392 0.224 RESID 69 (N): N 115.820 115.820 119.283 -3.463 RESID 69 (N): HA 4.660 4.660 4.907 -0.247 RESID 69 (N): CA 51.456 51.456 51.893 -0.437 RESID 69 (N): CB 42.306 42.306 41.195 1.111 RESID 69 (N): H 7.965 7.965 7.765 0.200 RESID 70 (Q): N 114.562 114.562 119.389 -4.827 RESID 70 (Q): HA 3.926 3.926 4.396 -0.470 RESID 70 (Q): CA 55.237 55.237 56.000 -0.763 RESID 70 (Q): CB 29.006 29.006 28.386 0.621 RESID 70 (Q): H 8.287 8.287 8.637 -0.350 RESID 71 (G): N 108.005 108.005 110.643 -2.638 RESID 71 (G): CA 43.686 43.686 45.716 -2.030 RESID 71 (G): H 8.520 8.520 7.907 0.613 RESID 72 (N): N 117.787 117.787 118.421 -0.634 RESID 72 (N): HA 5.473 5.473 4.994 0.479 RESID 72 (N): CA 51.691 51.691 52.183 -0.492 RESID 72 (N): CB 39.896 39.896 41.745 -1.849 RESID 72 (N): H 8.420 8.420 8.214 0.206 RESID 73 (V): N 115.846 115.846 114.770 1.076 RESID 73 (V): HA 4.527 4.527 4.657 -0.130 RESID 73 (V): CA 58.975 58.975 60.487 -1.512 RESID 73 (V): CB 35.179 35.179 35.702 -0.523 RESID 73 (V): H 8.990 8.990 8.957 0.033 RESID 74 (K): N 123.195 123.195 125.219 -2.024 RESID 74 (K): HA 5.154 5.154 4.726 0.428 RESID 74 (K): CA 53.881 53.881 54.790 -0.909 RESID 74 (K): CB 33.597 33.597 34.346 -0.749 RESID 74 (K): H 8.715 8.715 8.469 0.246 RESID 75 (V): N 129.521 129.521 125.464 4.057 RESID 75 (V): HA 4.543 4.543 5.122 -0.579 RESID 75 (V): CA 60.816 60.816 59.889 0.927 RESID 75 (V): CB 32.483 32.483 32.167 0.316 RESID 75 (V): H 8.975 8.975 8.172 0.803 RESID 76 (T): N 120.544 120.544 123.622 -3.078 RESID 76 (T): HA 5.067 5.067 4.799 0.268 RESID 76 (T): CA 59.783 59.783 61.626 -1.843 RESID 76 (T): CB 70.733 70.733 71.103 -0.370 RESID 76 (T): H 8.650 8.650 8.094 0.556 RESID 77 (A): N 126.453 126.453 128.982 -2.529 RESID 77 (A): HA 4.380 4.380 5.525 -1.145 RESID 77 (A): CA 48.430 48.430 51.028 -2.598 RESID 77 (A): CB 20.544 20.544 22.501 -1.957 RESID 77 (A): H 8.674 8.674 8.391 0.283 RESID 78 (S): N 113.566 113.566 117.488 -3.922 RESID 78 (S): HA 5.377 5.377 4.802 0.575 RESID 78 (S): CA 56.077 56.077 58.395 -2.318 RESID 78 (S): CB 65.730 65.730 66.780 -1.050 RESID 78 (S): H 8.116 8.116 8.316 -0.200 RESID 79 (I): N 121.070 121.070 124.578 -3.508 RESID 79 (I): HA 4.148 4.148 4.460 -0.312 RESID 79 (I): CA 61.124 61.124 59.879 1.245 RESID 79 (I): CB 38.809 38.809 40.045 -1.236 RESID 79 (I): H 8.446 8.446 7.758 0.688 RESID 80 (G): N 117.155 117.155 115.410 1.745 RESID 80 (G): CA 46.006 46.006 45.564 0.442 RESID 80 (G): H 8.899 8.899 8.379 0.520 RESID 81 (G): N 110.715 110.715 111.956 -1.241 RESID 81 (G): CA 44.378 44.378 45.012 -0.634 RESID 81 (G): H 8.742 8.742 8.416 0.326 RESID 82 (I): N 124.113 124.113 121.844 2.269 RESID 82 (I): HA 4.202 4.202 3.889 0.313 RESID 82 (I): CA 59.033 59.033 62.151 -3.118 RESID 82 (I): CB 36.777 36.777 38.413 -1.636 RESID 82 (I): H 8.188 8.188 8.246 -0.058 RESID 83 (Q): N 122.453 122.453 121.422 1.031 RESID 83 (Q): HA 5.396 5.396 4.578 0.818 RESID 83 (Q): CA 53.020 53.020 53.881 -0.861 RESID 83 (Q): CB 32.515 32.515 32.253 0.262 RESID 83 (Q): H 8.423 8.423 8.134 0.289 RESID 84 (G): N 111.436 111.436 107.333 4.103 RESID 84 (G): CA 43.698 43.698 44.182 -0.484 RESID 84 (G): H 8.931 8.931 8.849 0.082 RESID 85 (S): N 113.877 113.877 116.619 -2.742 RESID 85 (S): HA 5.843 5.843 4.891 0.952 RESID 85 (S): CA 56.264 56.264 57.391 -1.127 RESID 85 (S): CB 66.946 66.946 66.451 0.495 RESID 85 (S): H 8.710 8.710 8.398 0.312 RESID 86 (T): N 115.389 115.389 116.876 -1.487 RESID 86 (T): HA 4.772 4.772 4.889 -0.117 RESID 86 (T): CA 60.313 60.313 60.883 -0.570 RESID 86 (T): CB 69.852 69.852 71.206 -1.354 RESID 86 (T): H 8.854 8.854 8.423 0.431 RESID 87 (D): N 124.622 124.622 125.234 -0.612 RESID 87 (D): HA 5.438 5.438 4.926 0.512 RESID 87 (D): CA 53.796 53.796 53.241 0.555 RESID 87 (D): CB 42.010 42.010 43.010 -1.000 RESID 87 (D): H 7.953 7.953 8.151 -0.198 RESID 88 (F): N 123.577 123.577 124.482 -0.905 RESID 88 (F): HA 4.933 4.933 5.552 -0.619 RESID 88 (F): CA 56.968 56.968 56.393 0.575 RESID 88 (F): CB 42.884 42.884 43.648 -0.764 RESID 88 (F): H 9.094 9.094 8.879 0.215 RESID 89 (K): N 126.966 126.966 124.178 2.788 RESID 89 (K): HA 5.037 5.037 4.777 0.260 RESID 89 (K): CA 53.889 53.889 55.472 -1.583 RESID 89 (K): CB 34.669 34.669 35.937 -1.268 RESID 89 (K): H 7.269 7.269 8.591 -1.322 RESID 90 (V): N 126.146 126.146 128.458 -2.312 RESID 90 (V): HA 5.008 5.008 5.394 -0.386 RESID 90 (V): CA 59.547 59.547 59.527 0.020 RESID 90 (V): CB 30.948 30.948 34.088 -3.140 RESID 90 (V): H 9.086 9.086 8.181 0.905 RESID 91 (T): N 120.506 120.506 119.455 1.051 RESID 91 (T): HA 4.568 4.568 4.823 -0.255 RESID 91 (T): CA 59.348 59.348 59.304 0.043 RESID 91 (T): CB 68.970 68.970 72.233 -3.263 RESID 91 (T): H 8.757 8.757 7.862 0.895 N HA C CA CB H RESID 3 (A): 2.674 -0.138 ----- -0.557 -2.236 0.592 RESID 4 (A): 2.426 -0.020 ----- -2.200 0.482 -0.149 RESID 5 (L): -1.499 -1.198 ----- -0.223 -2.435 -0.379 RESID 6 (V): 2.175 0.834 ----- -0.391 1.710 1.131 RESID 7 (S): -8.697 -0.105 ----- -2.386 0.460 -0.203 RESID 8 (I): -8.642 0.077 ----- -0.752 1.950 -0.109 RESID 9 (S): -1.184 0.175 ----- -2.273 0.553 0.775 RESID 10 (V): 1.936 0.772 ----- 0.120 0.255 0.441 RESID 11 (S): -3.368 ----- ----- ----- 1.523 0.634 RESID 12 (P): ----- 0.392 ----- -1.329 1.702 ----- RESID 13 (T): 0.555 0.456 ----- -0.034 -0.172 0.608 RESID 14 (N): -2.951 -0.250 ----- 0.081 -2.279 -0.075 RESID 15 (S): -3.736 0.165 ----- -2.084 -0.305 0.566 RESID 16 (T): -2.452 0.220 ----- -2.355 0.966 -0.183 RESID 17 (V): 2.409 -0.316 ----- 0.119 -0.359 -1.143 RESID 18 (A): 0.397 -0.072 ----- -1.031 -0.461 -0.612 RESID 19 (K): -2.034 -0.502 ----- 0.627 -0.581 -0.394 RESID 20 (G): 3.488 ----- ----- -1.788 ----- 0.179 RESID 21 (L): -2.260 0.016 ----- -1.603 -5.621 0.045 RESID 22 (Q): -3.359 0.074 ----- -0.722 -0.412 -0.223 RESID 23 (E): -5.458 -0.069 ----- -2.115 -0.094 -0.171 RESID 24 (N): 3.661 0.015 ----- -0.776 0.971 0.815 RESID 25 (F): 2.567 0.176 ----- -1.202 -3.440 -0.376 RESID 26 (K): -4.202 0.543 ----- -1.775 -2.714 0.710 RESID 27 (A): 1.201 0.305 ----- -2.049 0.866 0.711 RESID 28 (T): 2.245 0.379 ----- -0.415 -0.201 1.074 RESID 29 (G): -1.038 ----- ----- -0.099 ----- 1.136 RESID 30 (I): -1.233 0.260 ----- -0.576 -5.047 -0.637 RESID 31 (F): 1.168 0.441 ----- -0.954 1.312 0.074 RESID 32 (T): -3.914 0.249 ----- -0.834 -0.135 0.335 RESID 33 (D): -1.819 -0.209 ----- -1.238 -2.845 -0.600 RESID 34 (N): -4.861 -0.445 ----- 0.688 -3.684 0.617 RESID 35 (S): -2.057 0.026 ----- -2.200 0.290 -0.516 RESID 36 (N): -6.656 ----- ----- -1.116 -0.443 0.352 RESID 37 (S): -2.078 0.066 ----- -0.055 -0.835 0.068 RESID 38 (D): 3.125 0.340 ----- -1.192 -0.518 0.128 RESID 39 (I): -4.353 0.529 ----- -2.895 -2.413 0.716 RESID 40 (T): 5.634 0.082 ----- ----- -0.096 0.515 RESID 41 (D): -5.436 -0.965 ----- -1.282 -2.595 -0.035 RESID 42 (Q): -0.223 0.052 ----- -0.702 2.248 -0.327 RESID 43 (V): -13.380 0.087 ----- -3.364 -1.708 -1.479 RESID 44 (T): -7.986 0.000 ----- 0.005 1.027 0.748 RESID 45 (W): 5.831 -0.081 ----- 0.598 -1.508 2.646 RESID 46 (D): -0.218 -0.233 ----- -1.170 -0.742 1.043 RESID 47 (S): -2.722 0.101 ----- -3.536 0.062 0.205 RESID 48 (S): 1.634 -0.030 ----- 0.333 -1.824 -0.063 RESID 49 (N): -1.389 -0.026 ----- -0.058 -2.656 -0.846 RESID 50 (T): 3.326 0.148 ----- -0.647 -2.473 0.514 RESID 51 (D): -4.468 -0.241 ----- 0.092 -2.745 -0.222 RESID 52 (I): -3.234 -0.440 ----- 0.775 0.672 -0.854 RESID 53 (L): -7.115 0.048 ----- -0.141 3.696 -0.481 RESID 54 (S): 2.406 0.109 ----- -2.411 -1.951 -0.173 RESID 55 (I): -0.453 -0.045 ----- -1.194 -0.289 0.545 RESID 56 (S): -5.911 0.121 ----- -0.154 -2.074 -1.009 RESID 57 (N): 2.006 0.394 ----- -0.371 0.686 1.382 RESID 58 (A): 1.855 -0.398 ----- -0.687 -1.340 0.105 RESID 59 (S): -1.912 0.543 ----- 0.835 -0.389 0.406 RESID 60 (D): -2.072 0.000 ----- -2.463 -0.206 0.047 RESID 61 (S): 2.630 0.194 ----- -2.525 -1.868 0.113 RESID 62 (H): -2.403 -0.744 ----- 2.088 -3.176 0.255 RESID 63 (G): 1.886 ----- ----- -1.202 ----- 0.062 RESID 64 (L): 2.834 -0.131 ----- -0.236 -2.760 -0.014 RESID 65 (A): -21.648 0.565 ----- -1.254 0.797 1.201 RESID 66 (S): -4.748 -0.736 ----- 0.779 -1.092 0.084 RESID 67 (T): -4.754 -0.268 ----- -1.706 -2.574 0.104 RESID 68 (L): -3.416 -0.412 ----- 0.258 -0.156 0.224 RESID 69 (N): -3.463 -0.247 ----- -0.437 1.111 0.200 RESID 70 (Q): -4.827 -0.470 ----- -0.763 0.621 -0.350 RESID 71 (G): -2.638 ----- ----- -2.030 ----- 0.613 RESID 72 (N): -0.634 0.479 ----- -0.492 -1.849 0.206 RESID 73 (V): 1.076 -0.130 ----- -1.512 -0.523 0.033 RESID 74 (K): -2.024 0.428 ----- -0.909 -0.749 0.246 RESID 75 (V): 4.057 -0.579 ----- 0.927 0.316 0.803 RESID 76 (T): -3.078 0.268 ----- -1.843 -0.370 0.556 RESID 77 (A): -2.529 -1.145 ----- -2.598 -1.957 0.283 RESID 78 (S): -3.922 0.575 ----- -2.318 -1.050 -0.200 RESID 79 (I): -3.508 -0.312 ----- 1.245 -1.236 0.688 RESID 80 (G): 1.745 ----- ----- 0.442 ----- 0.520 RESID 81 (G): -1.241 ----- ----- -0.634 ----- 0.326 RESID 82 (I): 2.269 0.313 ----- -3.118 -1.636 -0.058 RESID 83 (Q): 1.031 0.818 ----- -0.861 0.262 0.289 RESID 84 (G): 4.103 ----- ----- -0.484 ----- 0.082 RESID 85 (S): -2.742 0.952 ----- -1.127 0.495 0.312 RESID 86 (T): -1.487 -0.117 ----- -0.570 -1.354 0.431 RESID 87 (D): -0.612 0.512 ----- 0.555 -1.000 -0.198 RESID 88 (F): -0.905 -0.619 ----- 0.575 -0.764 0.215 RESID 89 (K): 2.788 0.260 ----- -1.583 -1.268 -1.322 RESID 90 (V): -2.312 -0.386 ----- 0.020 -3.140 0.905 RESID 91 (T): 1.051 -0.255 ----- 0.043 -3.263 0.895 DATA CS_STAT_INFO N RMS: 4.350 ppm Count: 88 Average Difference: 1.467 +/- 4.119 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 94 Average Difference: -0.001 +/- 0.445 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: 1.415 ppm Count: 88 Average Difference: 0.865 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 83 Average Difference: 0.817 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 88 Average Difference: -0.183 +/- 0.624 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.271 4.271 4.635 -0.364 RESID 2 (P): CA 61.221 61.221 63.157 -1.936 RESID 2 (P): CB 31.416 31.416 32.349 -0.933 RESID 3 (A): N 123.801 123.801 121.835 1.966 RESID 3 (A): HA 4.206 4.206 4.471 -0.265 RESID 3 (A): CA 51.395 51.395 52.138 -0.743 RESID 3 (A): CB 18.840 18.840 21.075 -2.235 RESID 3 (A): H 8.647 8.647 8.112 0.535 RESID 4 (A): N 124.058 124.058 123.155 0.903 RESID 4 (A): HA 4.679 4.679 4.863 -0.184 RESID 4 (A): CA 50.022 50.022 51.387 -1.365 RESID 4 (A): CB 19.897 19.897 19.812 0.084 RESID 4 (A): H 8.239 8.239 8.484 -0.245 RESID 5 (L): N 124.019 124.019 125.496 -1.477 RESID 5 (L): HA 3.372 3.372 4.478 -1.106 RESID 5 (L): CA 55.008 55.008 55.495 -0.487 RESID 5 (L): CB 41.242 41.242 43.821 -2.579 RESID 5 (L): H 8.560 8.560 8.512 0.048 RESID 6 (V): N 123.358 123.358 121.567 1.791 RESID 6 (V): HA 4.101 4.101 4.109 -0.008 RESID 6 (V): CA 62.340 62.340 63.498 -1.158 RESID 6 (V): CB 32.948 32.948 32.390 0.558 RESID 6 (V): H 9.119 9.119 8.238 0.881 RESID 7 (S): N 112.139 112.139 126.179 -14.040 RESID 7 (S): HA 4.445 4.445 4.795 -0.350 RESID 7 (S): CA 56.349 56.349 56.959 -0.610 RESID 7 (S): CB 64.361 64.361 65.125 -0.764 RESID 7 (S): H 7.680 7.680 8.794 -1.114 RESID 8 (I): N 118.677 118.677 122.236 -3.559 RESID 8 (I): HA 4.681 4.681 5.130 -0.449 RESID 8 (I): CA 59.146 59.146 59.322 -0.176 RESID 8 (I): CB 41.674 41.674 41.305 0.369 RESID 8 (I): H 8.354 8.354 8.584 -0.230 RESID 9 (S): N 121.319 121.319 120.916 0.403 RESID 9 (S): HA 4.859 4.859 4.776 0.083 RESID 9 (S): CA 55.381 55.381 57.231 -1.851 RESID 9 (S): CB 64.243 64.243 64.380 -0.137 RESID 9 (S): H 9.028 9.028 8.187 0.841 RESID 10 (V): N 127.508 127.508 126.294 1.214 RESID 10 (V): HA 5.051 5.051 4.847 0.204 RESID 10 (V): CA 60.912 60.912 60.143 0.769 RESID 10 (V): CB 33.387 33.387 33.752 -0.365 RESID 10 (V): H 8.911 8.911 8.625 0.286 RESID 11 (S): N 121.861 121.861 124.862 -3.001 RESID 11 (S): CB 64.373 64.373 62.887 1.486 RESID 11 (S): H 9.205 9.205 8.474 0.731 RESID 12 (P): HA 4.710 4.710 4.512 0.198 RESID 12 (P): CA 60.899 60.899 62.669 -1.770 RESID 12 (P): CB 34.089 34.089 32.296 1.793 RESID 13 (T): N 116.138 116.138 118.168 -2.030 RESID 13 (T): HA 4.766 4.766 4.578 0.188 RESID 13 (T): CA 60.153 60.153 61.506 -1.353 RESID 13 (T): CB 69.426 69.426 70.520 -1.094 RESID 13 (T): H 8.679 8.679 8.375 0.304 RESID 14 (N): N 124.457 124.457 124.430 0.027 RESID 14 (N): HA 4.697 4.697 5.135 -0.438 RESID 14 (N): CA 53.128 53.128 52.977 0.151 RESID 14 (N): CB 36.593 36.593 39.202 -2.609 RESID 14 (N): H 8.710 8.710 8.852 -0.142 RESID 15 (S): N 113.672 113.672 117.462 -3.790 RESID 15 (S): HA 4.651 4.651 4.553 0.098 RESID 15 (S): CA 55.644 55.644 57.484 -1.840 RESID 15 (S): CB 63.953 63.953 64.565 -0.612 RESID 15 (S): H 9.127 9.127 8.936 0.191 RESID 16 (T): N 113.578 113.578 115.109 -1.531 RESID 16 (T): HA 4.975 4.975 4.468 0.507 RESID 16 (T): CA 58.445 58.445 61.078 -2.633 RESID 16 (T): CB 70.534 70.534 69.388 1.146 RESID 16 (T): H 7.962 7.962 8.080 -0.118 RESID 17 (V): N 121.480 121.480 124.319 -2.839 RESID 17 (V): HA 4.322 4.322 4.272 0.050 RESID 17 (V): CA 59.937 59.937 59.983 -0.046 RESID 17 (V): CB 35.404 35.404 35.721 -0.317 RESID 17 (V): H 7.969 7.969 8.473 -0.504 RESID 18 (A): N 126.013 126.013 127.515 -1.502 RESID 18 (A): HA 4.175 4.175 4.458 -0.283 RESID 18 (A): CA 50.963 50.963 51.988 -1.025 RESID 18 (A): CB 18.922 18.922 19.578 -0.656 RESID 18 (A): H 7.756 7.756 8.227 -0.471 RESID 19 (K): N 119.740 119.740 124.734 -4.994 RESID 19 (K): HA 3.489 3.489 3.923 -0.434 RESID 19 (K): CA 57.772 57.772 57.327 0.445 RESID 19 (K): CB 31.602 31.602 33.023 -1.421 RESID 19 (K): H 7.892 7.892 7.764 0.128 RESID 20 (G): N 116.706 116.706 113.859 2.847 RESID 20 (G): CA 43.763 43.763 45.320 -1.557 RESID 20 (G): H 8.615 8.615 8.396 0.219 RESID 21 (L): N 123.004 123.004 122.917 0.087 RESID 21 (L): HA 4.590 4.590 4.512 0.078 RESID 21 (L): CA 53.365 53.365 54.394 -1.029 RESID 21 (L): CB 40.962 40.962 45.815 -4.853 RESID 21 (L): H 8.013 8.013 7.773 0.240 RESID 22 (Q): N 117.502 117.502 117.902 -0.400 RESID 22 (Q): HA 5.126 5.126 5.225 -0.099 RESID 22 (Q): CA 53.669 53.669 54.551 -0.882 RESID 22 (Q): CB 30.914 30.914 31.143 -0.229 RESID 22 (Q): H 8.223 8.223 8.477 -0.254 RESID 23 (E): N 118.123 118.123 123.035 -4.912 RESID 23 (E): HA 4.562 4.562 4.756 -0.194 RESID 23 (E): CA 52.867 52.867 55.082 -2.215 RESID 23 (E): CB 32.874 32.874 31.180 1.694 RESID 23 (E): H 8.188 8.188 8.628 -0.440 RESID 24 (N): N 125.843 125.843 121.129 4.714 RESID 24 (N): HA 4.777 4.777 4.855 -0.078 RESID 24 (N): CA 52.511 52.511 52.507 0.004 RESID 24 (N): CB 39.746 39.746 39.617 0.129 RESID 24 (N): H 9.391 9.391 8.596 0.795 RESID 25 (F): N 122.822 122.822 117.297 5.525 RESID 25 (F): HA 4.650 4.650 4.785 -0.135 RESID 25 (F): CA 57.123 57.123 56.008 1.115 RESID 25 (F): CB 39.059 39.059 41.043 -1.984 RESID 25 (F): H 8.059 8.059 7.984 0.075 RESID 26 (K): N 119.114 119.114 119.317 -0.203 RESID 26 (K): HA 5.244 5.244 4.545 0.699 RESID 26 (K): CA 52.976 52.976 56.260 -3.284 RESID 26 (K): CB 34.661 34.661 35.715 -1.054 RESID 26 (K): H 9.255 9.255 8.603 0.652 RESID 27 (A): N 125.586 125.586 129.138 -3.552 RESID 27 (A): HA 5.263 5.263 5.286 -0.023 RESID 27 (A): CA 48.817 48.817 51.118 -2.301 RESID 27 (A): CB 21.160 21.160 22.257 -1.097 RESID 27 (A): H 9.119 9.119 8.864 0.255 RESID 28 (T): N 120.628 120.628 116.224 4.404 RESID 28 (T): HA 4.843 4.843 4.563 0.280 RESID 28 (T): CA 60.566 60.566 60.646 -0.080 RESID 28 (T): CB 69.478 69.478 69.472 0.006 RESID 28 (T): H 9.061 9.061 7.934 1.127 RESID 29 (G): N 115.787 115.787 114.403 1.384 RESID 29 (G): CA 44.316 44.316 44.191 0.125 RESID 29 (G): H 9.663 9.663 8.257 1.406 RESID 30 (I): N 123.084 123.084 125.481 -2.397 RESID 30 (I): HA 4.781 4.781 4.278 0.503 RESID 30 (I): CA 59.388 59.388 59.793 -0.405 RESID 30 (I): CB 36.883 36.883 41.354 -4.471 RESID 30 (I): H 7.914 7.914 8.522 -0.608 RESID 31 (F): N 125.209 125.209 120.998 4.211 RESID 31 (F): HA 5.370 5.370 5.218 0.151 RESID 31 (F): CA 56.487 56.487 55.401 1.086 RESID 31 (F): CB 41.153 41.153 40.079 1.074 RESID 31 (F): H 8.316 8.316 7.966 0.350 RESID 32 (T): N 113.843 113.843 117.665 -3.822 RESID 32 (T): HA 4.409 4.409 4.125 0.284 RESID 32 (T): CA 64.157 64.157 66.152 -1.995 RESID 32 (T): CB 68.540 68.540 68.761 -0.221 RESID 32 (T): H 9.335 9.335 8.876 0.459 RESID 33 (D): N 118.799 118.799 117.984 0.815 RESID 33 (D): HA 4.622 4.622 4.588 0.034 RESID 33 (D): CA 51.963 51.963 55.353 -3.390 RESID 33 (D): CB 38.494 38.494 40.135 -1.641 RESID 33 (D): H 7.689 7.689 8.472 -0.783 RESID 34 (N): N 112.999 112.999 117.324 -4.325 RESID 34 (N): HA 4.350 4.350 4.924 -0.574 RESID 34 (N): CA 54.346 54.346 53.452 0.894 RESID 34 (N): CB 36.490 36.490 40.958 -4.468 RESID 34 (N): H 8.370 8.370 8.211 0.159 RESID 35 (S): N 115.544 115.544 114.316 1.228 RESID 35 (S): HA 4.410 4.410 4.652 -0.242 RESID 35 (S): CA 57.882 57.882 57.698 0.184 RESID 35 (S): CB 63.770 63.770 65.231 -1.461 RESID 35 (S): H 7.990 7.990 8.758 -0.768 RESID 36 (N): N 116.055 116.055 118.949 -2.894 RESID 36 (N): CA 50.674 50.674 52.803 -2.129 RESID 36 (N): CB 41.799 41.799 39.459 2.340 RESID 36 (N): H 8.518 8.518 8.396 0.122 RESID 37 (S): N 113.193 113.193 116.481 -3.288 RESID 37 (S): HA 4.719 4.719 4.638 0.081 RESID 37 (S): CA 56.801 56.801 57.100 -0.299 RESID 37 (S): CB 64.872 64.872 66.641 -1.768 RESID 37 (S): H 8.667 8.667 8.586 0.081 RESID 38 (D): N 123.964 123.964 126.507 -2.543 RESID 38 (D): HA 4.982 4.982 4.824 0.158 RESID 38 (D): CA 54.201 54.201 53.721 0.480 RESID 38 (D): CB 39.929 39.929 40.548 -0.619 RESID 38 (D): H 8.849 8.849 8.705 0.144 RESID 39 (I): N 121.214 121.214 115.909 5.305 RESID 39 (I): HA 4.876 4.876 3.816 1.060 RESID 39 (I): CA 59.707 59.707 61.900 -2.192 RESID 39 (I): CB 37.086 37.086 36.250 0.836 RESID 39 (I): H 8.816 8.816 8.343 0.473 RESID 40 (T): N 122.861 122.861 114.894 7.967 RESID 40 (T): HA 4.289 4.289 4.138 0.151 RESID 40 (T): CB 68.527 68.527 68.748 -0.221 RESID 40 (T): H 8.679 8.679 8.495 0.184 RESID 41 (D): N 114.076 114.076 119.447 -5.371 RESID 41 (D): HA 3.697 3.697 4.737 -1.040 RESID 41 (D): CA 53.478 53.478 53.632 -0.153 RESID 41 (D): CB 38.718 38.718 40.730 -2.012 RESID 41 (D): H 8.539 8.539 8.187 0.352 RESID 42 (Q): N 117.086 117.086 117.928 -0.842 RESID 42 (Q): HA 4.146 4.146 4.073 0.073 RESID 42 (Q): CA 55.536 55.536 56.129 -0.593 RESID 42 (Q): CB 30.216 30.216 27.498 2.718 RESID 42 (Q): H 7.718 7.718 7.564 0.154 RESID 43 (V): N 109.916 109.916 121.267 -11.351 RESID 43 (V): HA 4.091 4.091 3.941 0.150 RESID 43 (V): CA 58.840 58.840 63.421 -4.581 RESID 43 (V): CB 31.273 31.273 32.702 -1.429 RESID 43 (V): H 6.902 6.902 8.074 -1.172 RESID 44 (T): N 116.270 116.270 126.352 -10.082 RESID 44 (T): HA 4.311 4.311 4.295 0.016 RESID 44 (T): CA 61.651 61.651 63.342 -1.691 RESID 44 (T): CB 68.890 68.890 68.729 0.161 RESID 44 (T): H 8.787 8.787 8.028 0.759 RESID 45 (W): N 132.099 132.099 127.827 4.272 RESID 45 (W): HA 5.246 5.246 5.390 -0.144 RESID 45 (W): CA 55.387 55.387 54.807 0.580 RESID 45 (W): CB 30.077 30.077 31.435 -1.358 RESID 45 (W): H 10.351 10.351 7.671 2.680 RESID 46 (D): N 121.897 121.897 121.179 0.718 RESID 46 (D): HA 4.859 4.859 5.020 -0.161 RESID 46 (D): CA 52.797 52.797 53.289 -0.492 RESID 46 (D): CB 45.075 45.075 44.575 0.500 RESID 46 (D): H 9.471 9.471 8.759 0.712 RESID 47 (S): N 113.805 113.805 118.963 -5.158 RESID 47 (S): HA 5.044 5.044 4.984 0.060 RESID 47 (S): CA 53.059 53.059 56.969 -3.910 RESID 47 (S): CB 64.880 64.880 65.920 -1.040 RESID 47 (S): H 8.502 8.502 8.414 0.088 RESID 48 (S): N 119.614 119.614 117.555 2.059 RESID 48 (S): HA 4.281 4.281 4.246 0.035 RESID 48 (S): CA 59.404 59.404 59.373 0.031 RESID 48 (S): CB 62.026 62.026 64.137 -2.111 RESID 48 (S): H 8.518 8.518 8.415 0.103 RESID 49 (N): N 118.260 118.260 119.397 -1.137 RESID 49 (N): HA 4.895 4.895 4.909 -0.014 RESID 49 (N): CA 52.841 52.841 52.086 0.755 RESID 49 (N): CB 37.720 37.720 38.725 -1.005 RESID 49 (N): H 7.816 7.816 8.653 -0.837 RESID 50 (T): N 119.289 119.289 115.269 4.020 RESID 50 (T): HA 4.567 4.567 4.196 0.371 RESID 50 (T): CA 62.137 62.137 64.604 -2.467 RESID 50 (T): CB 67.100 67.100 68.910 -1.810 RESID 50 (T): H 9.048 9.048 8.070 0.978 RESID 51 (D): N 118.825 118.825 119.893 -1.068 RESID 51 (D): HA 4.577 4.577 4.724 -0.147 RESID 51 (D): CA 54.690 54.690 54.380 0.310 RESID 51 (D): CB 39.658 39.658 42.146 -2.488 RESID 51 (D): H 8.251 8.251 8.540 -0.289 RESID 52 (I): N 118.410 118.410 120.345 -1.935 RESID 52 (I): HA 3.926 3.926 4.397 -0.471 RESID 52 (I): CA 61.681 61.681 61.302 0.379 RESID 52 (I): CB 38.896 38.896 38.767 0.129 RESID 52 (I): H 7.169 7.169 8.223 -1.054 RESID 53 (L): N 120.129 120.129 129.506 -9.377 RESID 53 (L): HA 5.022 5.022 5.114 -0.092 RESID 53 (L): CA 53.281 53.281 54.592 -1.311 RESID 53 (L): CB 46.405 46.405 44.771 1.634 RESID 53 (L): H 7.876 7.876 8.305 -0.429 RESID 54 (S): N 122.249 122.249 119.430 2.819 RESID 54 (S): HA 4.954 4.954 4.935 0.019 RESID 54 (S): CA 54.724 54.724 57.861 -3.137 RESID 54 (S): CB 64.417 64.417 65.314 -0.897 RESID 54 (S): H 8.650 8.650 8.912 -0.262 RESID 55 (I): N 123.973 123.973 126.209 -2.236 RESID 55 (I): HA 4.902 4.902 4.302 0.600 RESID 55 (I): CA 58.868 58.868 60.358 -1.490 RESID 55 (I): CB 41.418 41.418 41.063 0.354 RESID 55 (I): H 9.081 9.081 8.804 0.277 RESID 56 (S): N 119.541 119.541 122.973 -3.432 RESID 56 (S): HA 4.384 4.384 4.656 -0.272 RESID 56 (S): CA 56.626 56.626 57.349 -0.723 RESID 56 (S): CB 63.106 63.106 63.952 -0.846 RESID 56 (S): H 7.905 7.905 8.064 -0.159 RESID 57 (N): N 124.208 124.208 123.423 0.785 RESID 57 (N): HA 5.016 5.016 4.633 0.383 RESID 57 (N): CA 52.469 52.469 52.571 -0.102 RESID 57 (N): CB 40.090 40.090 38.975 1.115 RESID 57 (N): H 8.945 8.945 7.815 1.130 RESID 58 (A): N 124.301 124.301 122.272 2.029 RESID 58 (A): HA 4.134 4.134 4.692 -0.558 RESID 58 (A): CA 51.287 51.287 52.829 -1.542 RESID 58 (A): CB 18.354 18.354 19.841 -1.487 RESID 58 (A): H 8.150 8.150 7.793 0.357 RESID 59 (S): N 113.293 113.293 115.042 -1.749 RESID 59 (S): HA 4.706 4.706 4.191 0.515 RESID 59 (S): CA 60.003 60.003 60.970 -0.967 RESID 59 (S): CB 62.574 62.574 63.221 -0.646 RESID 59 (S): H 8.377 8.377 8.349 0.028 RESID 60 (D): N 116.272 116.272 114.222 2.050 RESID 60 (D): HA 4.671 4.671 4.676 -0.005 RESID 60 (D): CA 52.759 52.759 53.386 -0.627 RESID 60 (D): CB 39.712 39.712 41.594 -1.882 RESID 60 (D): H 8.310 8.310 7.390 0.920 RESID 61 (S): N 112.651 112.651 115.190 -2.539 RESID 61 (S): HA 4.630 4.630 4.153 0.477 RESID 61 (S): CA 56.180 56.180 60.610 -4.430 RESID 61 (S): CB 61.843 61.843 63.583 -1.740 RESID 61 (S): H 7.588 7.588 8.412 -0.824 RESID 62 (H): N 119.790 119.790 118.582 1.208 RESID 62 (H): HA 4.046 4.046 3.979 0.067 RESID 62 (H): CA 56.919 56.919 55.241 1.678 RESID 62 (H): CB 27.524 27.524 30.506 -2.982 RESID 62 (H): H 8.030 8.030 7.783 0.247 RESID 63 (G): N 113.297 113.297 108.667 4.630 RESID 63 (G): CA 43.653 43.653 43.381 0.272 RESID 63 (G): H 8.733 8.733 7.061 1.672 RESID 64 (L): N 120.663 120.663 112.965 7.698 RESID 64 (L): HA 4.386 4.386 4.708 -0.322 RESID 64 (L): CA 54.893 54.893 55.144 -0.251 RESID 64 (L): CB 41.463 41.463 42.747 -1.284 RESID 64 (L): H 7.680 7.680 8.037 -0.357 RESID 65 (A): N 108.347 108.347 125.754 -17.407 RESID 65 (A): HA 5.402 5.402 4.464 0.938 RESID 65 (A): CA 49.267 49.267 51.358 -2.091 RESID 65 (A): CB 21.555 21.555 19.317 2.238 RESID 65 (A): H 9.874 9.874 8.602 1.272 RESID 66 (S): N 115.950 115.950 120.265 -4.315 RESID 66 (S): HA 4.906 4.906 5.667 -0.761 RESID 66 (S): CA 56.645 56.645 56.665 -0.020 RESID 66 (S): CB 63.823 63.823 64.946 -1.123 RESID 66 (S): H 8.938 8.938 8.721 0.217 RESID 67 (T): N 113.595 113.595 121.939 -8.344 RESID 67 (T): HA 4.649 4.649 4.889 -0.240 RESID 67 (T): CA 59.216 59.216 61.437 -2.221 RESID 67 (T): CB 69.006 69.006 71.267 -2.261 RESID 67 (T): H 8.257 8.257 8.248 0.009 RESID 68 (L): N 124.152 124.152 129.265 -5.113 RESID 68 (L): HA 4.362 4.362 4.773 -0.411 RESID 68 (L): CA 55.112 55.112 54.201 0.911 RESID 68 (L): CB 42.915 42.915 42.093 0.822 RESID 68 (L): H 8.616 8.616 8.313 0.303 RESID 69 (N): N 115.820 115.820 119.270 -3.450 RESID 69 (N): HA 4.660 4.660 4.910 -0.250 RESID 69 (N): CA 51.456 51.456 51.811 -0.355 RESID 69 (N): CB 42.306 42.306 40.477 1.829 RESID 69 (N): H 7.965 7.965 7.842 0.123 RESID 70 (Q): N 114.562 114.562 119.064 -4.502 RESID 70 (Q): HA 3.926 3.926 4.709 -0.783 RESID 70 (Q): CA 55.237 55.237 55.869 -0.632 RESID 70 (Q): CB 29.006 29.006 28.617 0.389 RESID 70 (Q): H 8.287 8.287 8.618 -0.331 RESID 71 (G): N 108.005 108.005 109.630 -1.625 RESID 71 (G): CA 43.686 43.686 45.065 -1.379 RESID 71 (G): H 8.520 8.520 7.813 0.707 RESID 72 (N): N 117.787 117.787 118.789 -1.002 RESID 72 (N): HA 5.473 5.473 4.872 0.601 RESID 72 (N): CA 51.691 51.691 52.293 -0.602 RESID 72 (N): CB 39.896 39.896 41.809 -1.913 RESID 72 (N): H 8.420 8.420 8.052 0.368 RESID 73 (V): N 115.846 115.846 117.711 -1.865 RESID 73 (V): HA 4.527 4.527 4.374 0.153 RESID 73 (V): CA 58.975 58.975 61.395 -2.420 RESID 73 (V): CB 35.179 35.179 36.417 -1.238 RESID 73 (V): H 8.990 8.990 9.025 -0.035 RESID 74 (K): N 123.195 123.195 126.829 -3.634 RESID 74 (K): HA 5.154 5.154 4.629 0.525 RESID 74 (K): CA 53.881 53.881 54.767 -0.885 RESID 74 (K): CB 33.597 33.597 34.007 -0.410 RESID 74 (K): H 8.715 8.715 8.606 0.109 RESID 75 (V): N 129.521 129.521 128.614 0.907 RESID 75 (V): HA 4.543 4.543 5.224 -0.681 RESID 75 (V): CA 60.816 60.816 60.682 0.134 RESID 75 (V): CB 32.483 32.483 32.827 -0.343 RESID 75 (V): H 8.975 8.975 7.973 1.002 RESID 76 (T): N 120.544 120.544 120.285 0.259 RESID 76 (T): HA 5.067 5.067 4.752 0.315 RESID 76 (T): CA 59.783 59.783 60.507 -0.724 RESID 76 (T): CB 70.733 70.733 71.649 -0.916 RESID 76 (T): H 8.650 8.650 8.571 0.079 RESID 77 (A): N 126.453 126.453 125.753 0.700 RESID 77 (A): HA 4.380 4.380 5.445 -1.065 RESID 77 (A): CA 48.430 48.430 51.054 -2.624 RESID 77 (A): CB 20.544 20.544 23.125 -2.581 RESID 77 (A): H 8.674 8.674 8.326 0.348 RESID 78 (S): N 113.566 113.566 115.944 -2.378 RESID 78 (S): HA 5.377 5.377 4.935 0.442 RESID 78 (S): CA 56.077 56.077 56.933 -0.856 RESID 78 (S): CB 65.730 65.730 65.574 0.156 RESID 78 (S): H 8.116 8.116 8.367 -0.251 RESID 79 (I): N 121.070 121.070 125.710 -4.640 RESID 79 (I): HA 4.148 4.148 4.549 -0.401 RESID 79 (I): CA 61.124 61.124 60.305 0.819 RESID 79 (I): CB 38.809 38.809 40.131 -1.322 RESID 79 (I): H 8.446 8.446 8.752 -0.306 RESID 80 (G): N 117.155 117.155 117.261 -0.106 RESID 80 (G): CA 46.006 46.006 46.024 -0.018 RESID 80 (G): H 8.899 8.899 8.771 0.128 RESID 81 (G): N 110.715 110.715 110.152 0.563 RESID 81 (G): CA 44.378 44.378 44.864 -0.486 RESID 81 (G): H 8.742 8.742 8.625 0.117 RESID 82 (I): N 124.113 124.113 119.447 4.666 RESID 82 (I): HA 4.202 4.202 4.393 -0.191 RESID 82 (I): CA 59.033 59.033 59.796 -0.763 RESID 82 (I): CB 36.777 36.777 42.178 -5.401 RESID 82 (I): H 8.188 8.188 7.408 0.780 RESID 83 (Q): N 122.453 122.453 122.007 0.446 RESID 83 (Q): HA 5.396 5.396 4.620 0.776 RESID 83 (Q): CA 53.020 53.020 54.399 -1.379 RESID 83 (Q): CB 32.515 32.515 32.843 -0.328 RESID 83 (Q): H 8.423 8.423 8.392 0.031 RESID 84 (G): N 111.436 111.436 107.938 3.498 RESID 84 (G): CA 43.698 43.698 43.723 -0.025 RESID 84 (G): H 8.931 8.931 9.002 -0.071 RESID 85 (S): N 113.877 113.877 114.111 -0.234 RESID 85 (S): HA 5.843 5.843 4.952 0.891 RESID 85 (S): CA 56.264 56.264 57.246 -0.982 RESID 85 (S): CB 66.946 66.946 66.264 0.682 RESID 85 (S): H 8.710 8.710 8.123 0.587 RESID 86 (T): N 115.389 115.389 116.665 -1.276 RESID 86 (T): HA 4.772 4.772 4.672 0.100 RESID 86 (T): CA 60.313 60.313 60.636 -0.323 RESID 86 (T): CB 69.852 69.852 71.081 -1.229 RESID 86 (T): H 8.854 8.854 8.427 0.427 RESID 87 (D): N 124.622 124.622 126.128 -1.506 RESID 87 (D): HA 5.438 5.438 4.976 0.462 RESID 87 (D): CA 53.796 53.796 53.285 0.512 RESID 87 (D): CB 42.010 42.010 42.842 -0.832 RESID 87 (D): H 7.953 7.953 8.393 -0.440 RESID 88 (F): N 123.577 123.577 124.716 -1.139 RESID 88 (F): HA 4.933 4.933 5.551 -0.618 RESID 88 (F): CA 56.968 56.968 55.915 1.053 RESID 88 (F): CB 42.884 42.884 43.643 -0.759 RESID 88 (F): H 9.094 9.094 8.545 0.549 RESID 89 (K): N 126.966 126.966 124.310 2.656 RESID 89 (K): HA 5.037 5.037 4.691 0.346 RESID 89 (K): CA 53.889 53.889 55.124 -1.235 RESID 89 (K): CB 34.669 34.669 35.302 -0.633 RESID 89 (K): H 7.269 7.269 8.180 -0.911 RESID 90 (V): N 126.146 126.146 123.792 2.354 RESID 90 (V): HA 5.008 5.008 5.330 -0.322 RESID 90 (V): CA 59.547 59.547 60.366 -0.819 RESID 90 (V): CB 30.948 30.948 32.391 -1.443 RESID 90 (V): H 9.086 9.086 8.047 1.039 RESID 91 (T): N 120.506 120.506 118.283 2.223 RESID 91 (T): HA 4.568 4.568 4.664 -0.096 RESID 91 (T): CA 59.348 59.348 60.021 -0.673 RESID 91 (T): CB 68.970 68.970 71.667 -2.697 RESID 91 (T): H 8.757 8.757 7.972 0.785 N HA C CA CB H RESID 3 (A): 1.966 -0.265 ----- -0.743 -2.235 0.535 RESID 4 (A): 0.903 -0.184 ----- -1.365 0.084 -0.245 RESID 5 (L): -1.477 -1.106 ----- -0.487 -2.579 0.048 RESID 6 (V): 1.791 -0.008 ----- -1.158 0.558 0.881 RESID 7 (S): -14.040 -0.350 ----- -0.610 -0.764 -1.114 RESID 8 (I): -3.559 -0.449 ----- -0.176 0.369 -0.230 RESID 9 (S): 0.403 0.083 ----- -1.851 -0.137 0.841 RESID 10 (V): 1.214 0.204 ----- 0.769 -0.365 0.286 RESID 11 (S): -3.001 ----- ----- ----- 1.486 0.731 RESID 12 (P): ----- 0.198 ----- -1.770 1.793 ----- RESID 13 (T): -2.030 0.188 ----- -1.353 -1.094 0.304 RESID 14 (N): 0.027 -0.438 ----- 0.151 -2.609 -0.142 RESID 15 (S): -3.790 0.098 ----- -1.840 -0.612 0.191 RESID 16 (T): -1.531 0.507 ----- -2.633 1.146 -0.118 RESID 17 (V): -2.839 0.050 ----- -0.046 -0.317 -0.504 RESID 18 (A): -1.502 -0.283 ----- -1.025 -0.656 -0.471 RESID 19 (K): -4.994 -0.434 ----- 0.445 -1.421 0.128 RESID 20 (G): 2.847 ----- ----- -1.557 ----- 0.219 RESID 21 (L): 0.087 0.078 ----- -1.029 -4.853 0.240 RESID 22 (Q): -0.400 -0.099 ----- -0.882 -0.229 -0.254 RESID 23 (E): -4.912 -0.194 ----- -2.215 1.694 -0.440 RESID 24 (N): 4.714 -0.078 ----- 0.004 0.129 0.795 RESID 25 (F): 5.525 -0.135 ----- 1.115 -1.984 0.075 RESID 26 (K): -0.203 0.699 ----- -3.284 -1.054 0.652 RESID 27 (A): -3.552 -0.023 ----- -2.301 -1.097 0.255 RESID 28 (T): 4.404 0.280 ----- -0.080 0.006 1.127 RESID 29 (G): 1.384 ----- ----- 0.125 ----- 1.406 RESID 30 (I): -2.397 0.503 ----- -0.405 -4.471 -0.608 RESID 31 (F): 4.211 0.151 ----- 1.086 1.074 0.350 RESID 32 (T): -3.822 0.284 ----- -1.995 -0.221 0.459 RESID 33 (D): 0.815 0.034 ----- -3.390 -1.641 -0.783 RESID 34 (N): -4.325 -0.574 ----- 0.894 -4.468 0.159 RESID 35 (S): 1.228 -0.242 ----- 0.184 -1.461 -0.768 RESID 36 (N): -2.894 ----- ----- -2.129 2.340 0.122 RESID 37 (S): -3.288 0.081 ----- -0.299 -1.768 0.081 RESID 38 (D): -2.543 0.158 ----- 0.480 -0.619 0.144 RESID 39 (I): 5.305 1.060 ----- -2.192 0.836 0.473 RESID 40 (T): 7.967 0.151 ----- ----- -0.221 0.184 RESID 41 (D): -5.371 -1.040 ----- -0.153 -2.012 0.352 RESID 42 (Q): -0.842 0.073 ----- -0.593 2.718 0.154 RESID 43 (V): -11.351 0.150 ----- -4.581 -1.429 -1.172 RESID 44 (T): -10.082 0.016 ----- -1.691 0.161 0.759 RESID 45 (W): 4.272 -0.144 ----- 0.580 -1.358 2.680 RESID 46 (D): 0.718 -0.161 ----- -0.492 0.500 0.712 RESID 47 (S): -5.158 0.060 ----- -3.910 -1.040 0.088 RESID 48 (S): 2.059 0.035 ----- 0.031 -2.111 0.103 RESID 49 (N): -1.137 -0.014 ----- 0.755 -1.005 -0.837 RESID 50 (T): 4.020 0.371 ----- -2.467 -1.810 0.978 RESID 51 (D): -1.068 -0.147 ----- 0.310 -2.488 -0.289 RESID 52 (I): -1.935 -0.471 ----- 0.379 0.129 -1.054 RESID 53 (L): -9.377 -0.092 ----- -1.311 1.634 -0.429 RESID 54 (S): 2.819 0.019 ----- -3.137 -0.897 -0.262 RESID 55 (I): -2.236 0.600 ----- -1.490 0.354 0.277 RESID 56 (S): -3.432 -0.272 ----- -0.723 -0.846 -0.159 RESID 57 (N): 0.785 0.383 ----- -0.102 1.115 1.130 RESID 58 (A): 2.029 -0.558 ----- -1.542 -1.487 0.357 RESID 59 (S): -1.749 0.515 ----- -0.967 -0.646 0.028 RESID 60 (D): 2.050 -0.005 ----- -0.627 -1.882 0.920 RESID 61 (S): -2.539 0.477 ----- -4.430 -1.740 -0.824 RESID 62 (H): 1.208 0.067 ----- 1.678 -2.982 0.247 RESID 63 (G): 4.630 ----- ----- 0.272 ----- 1.672 RESID 64 (L): 7.698 -0.322 ----- -0.251 -1.284 -0.357 RESID 65 (A): -17.407 0.938 ----- -2.091 2.238 1.272 RESID 66 (S): -4.315 -0.761 ----- -0.020 -1.123 0.217 RESID 67 (T): -8.344 -0.240 ----- -2.221 -2.261 0.009 RESID 68 (L): -5.113 -0.411 ----- 0.911 0.822 0.303 RESID 69 (N): -3.450 -0.250 ----- -0.355 1.829 0.123 RESID 70 (Q): -4.502 -0.783 ----- -0.632 0.389 -0.331 RESID 71 (G): -1.625 ----- ----- -1.379 ----- 0.707 RESID 72 (N): -1.002 0.601 ----- -0.602 -1.913 0.368 RESID 73 (V): -1.865 0.153 ----- -2.420 -1.238 -0.035 RESID 74 (K): -3.634 0.525 ----- -0.885 -0.410 0.109 RESID 75 (V): 0.907 -0.681 ----- 0.134 -0.343 1.002 RESID 76 (T): 0.259 0.315 ----- -0.724 -0.916 0.079 RESID 77 (A): 0.700 -1.065 ----- -2.624 -2.581 0.348 RESID 78 (S): -2.378 0.442 ----- -0.856 0.156 -0.251 RESID 79 (I): -4.640 -0.401 ----- 0.819 -1.322 -0.306 RESID 80 (G): -0.106 ----- ----- -0.018 ----- 0.128 RESID 81 (G): 0.563 ----- ----- -0.486 ----- 0.117 RESID 82 (I): 4.666 -0.191 ----- -0.763 -5.401 0.780 RESID 83 (Q): 0.446 0.776 ----- -1.379 -0.328 0.031 RESID 84 (G): 3.498 ----- ----- -0.025 ----- -0.071 RESID 85 (S): -0.234 0.891 ----- -0.982 0.682 0.587 RESID 86 (T): -1.276 0.100 ----- -0.323 -1.229 0.427 RESID 87 (D): -1.506 0.462 ----- 0.512 -0.832 -0.440 RESID 88 (F): -1.139 -0.618 ----- 1.053 -0.759 0.549 RESID 89 (K): 2.656 0.346 ----- -1.235 -0.633 -0.911 RESID 90 (V): 2.354 -0.322 ----- -0.819 -1.443 1.039 RESID 91 (T): 2.223 -0.096 ----- -0.673 -2.697 0.785 DATA CS_STAT_INFO N RMS: 4.373 ppm Count: 88 Average Difference: 1.029 +/- 4.275 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 94 Average Difference: 0.041 +/- 0.473 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: 1.531 ppm Count: 88 Average Difference: 0.864 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.733 ppm Count: 83 Average Difference: 0.771 +/- 1.562 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 88 Average Difference: -0.190 +/- 0.635 ppm