For BMRB entry 25675: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 173.071 0.690 RESID 3 (G): CA 45.130 45.130 45.127 0.003 RESID 4 (S): N 115.011 115.011 117.869 -2.858 RESID 4 (S): HA 4.304 4.304 4.591 -0.287 RESID 4 (S): C 174.600 174.600 175.125 -0.525 RESID 4 (S): CA 57.900 57.900 57.648 0.253 RESID 4 (S): CB 63.800 63.800 66.204 -2.404 RESID 4 (S): H 8.185 8.185 8.008 0.177 RESID 5 (H): N 120.326 120.326 122.547 -2.221 RESID 5 (H): HA 4.602 4.602 4.448 0.154 RESID 5 (H): C 174.200 174.200 176.179 -1.979 RESID 5 (H): CA 55.268 55.268 57.645 -2.377 RESID 5 (H): CB 29.000 29.000 29.946 -0.946 RESID 5 (H): H 8.641 8.641 8.709 -0.068 RESID 6 (H): N 119.478 119.478 116.289 3.189 RESID 6 (H): HA 4.627 4.627 4.418 0.209 RESID 6 (H): C 174.100 174.100 175.430 -1.330 RESID 6 (H): CA 55.268 55.268 57.695 -2.427 RESID 6 (H): CB 29.300 29.300 29.813 -0.513 RESID 6 (H): H 8.555 8.555 8.509 0.046 RESID 7 (H): N 120.507 120.507 119.129 1.378 RESID 7 (H): HA 4.581 4.581 4.371 0.210 RESID 7 (H): C 174.100 174.100 174.719 -0.619 RESID 7 (H): CA 55.268 55.268 56.501 -1.232 RESID 7 (H): CB 29.300 29.300 29.337 -0.037 RESID 7 (H): H 8.777 8.777 7.661 1.116 RESID 8 (H): N 120.616 120.616 124.944 -4.328 RESID 8 (H): HA 4.600 4.600 4.686 -0.086 RESID 8 (H): C 174.200 174.200 173.319 0.881 RESID 8 (H): CA 55.268 55.268 55.837 -0.569 RESID 8 (H): CB 29.300 29.300 31.783 -2.483 RESID 8 (H): H 8.777 8.777 8.592 0.185 RESID 9 (H): N 121.131 121.131 122.918 -1.787 RESID 9 (H): HA 4.580 4.580 4.637 -0.057 RESID 9 (H): C 173.990 173.990 173.422 0.568 RESID 9 (H): CA 55.000 55.000 53.934 1.066 RESID 9 (H): CB 29.400 29.400 31.423 -2.023 RESID 9 (H): H 8.785 8.785 7.811 0.974 RESID 10 (H): N 121.437 121.437 118.414 3.023 RESID 10 (H): HA 4.594 4.594 4.407 0.187 RESID 10 (H): C 174.577 174.577 176.297 -1.720 RESID 10 (H): CA 55.268 55.268 57.413 -2.145 RESID 10 (H): CB 28.900 28.900 30.371 -1.471 RESID 10 (H): H 8.769 8.769 8.513 0.256 RESID 11 (G): N 111.579 111.579 113.745 -2.166 RESID 11 (G): C 174.184 174.184 174.570 -0.386 RESID 11 (G): CA 45.340 45.340 44.336 1.004 RESID 11 (G): H 8.559 8.559 8.353 0.206 RESID 12 (S): N 115.987 115.987 116.177 -0.190 RESID 12 (S): HA 4.407 4.407 4.406 0.001 RESID 12 (S): C 174.817 174.817 174.844 -0.027 RESID 12 (S): CA 58.529 58.529 59.421 -0.892 RESID 12 (S): CB 63.780 63.780 64.171 -0.392 RESID 12 (S): H 8.353 8.353 8.119 0.234 RESID 13 (M): N 121.805 121.805 122.318 -0.513 RESID 13 (M): HA 4.521 4.521 4.734 -0.213 RESID 13 (M): C 176.003 176.003 174.607 1.396 RESID 13 (M): CA 55.503 55.503 54.414 1.089 RESID 13 (M): CB 32.843 32.843 35.026 -2.183 RESID 13 (M): H 8.432 8.432 8.002 0.430 RESID 14 (S): N 116.515 116.515 115.739 0.776 RESID 14 (S): HA 4.265 4.265 4.801 -0.536 RESID 14 (S): C 174.055 174.055 173.586 0.469 RESID 14 (S): H 8.205 8.205 8.374 -0.169 RESID 15 (E): N 122.455 122.455 125.435 -2.980 RESID 15 (E): HA 4.235 4.235 4.756 -0.521 RESID 15 (E): C 174.900 174.900 175.108 -0.208 RESID 15 (E): CA 55.628 55.628 55.444 0.184 RESID 15 (E): CB 30.225 30.225 31.913 -1.688 RESID 15 (E): H 8.292 8.292 8.806 -0.514 RESID 16 (Y): N 118.896 118.896 114.687 4.209 RESID 16 (Y): HA 5.061 5.061 5.028 0.033 RESID 16 (Y): C 174.935 174.935 174.642 0.293 RESID 16 (Y): CA 56.712 56.712 55.622 1.090 RESID 16 (Y): CB 41.507 41.507 41.062 0.445 RESID 16 (Y): H 7.955 7.955 7.922 0.033 RESID 17 (I): N 115.711 115.711 121.519 -5.808 RESID 17 (I): HA 4.549 4.549 4.274 0.275 RESID 17 (I): C 174.747 174.747 174.105 0.642 RESID 17 (I): CA 59.442 59.442 59.838 -0.396 RESID 17 (I): CB 40.859 40.859 39.608 1.251 RESID 17 (I): H 8.890 8.890 7.962 0.928 RESID 18 (R): N 123.175 123.175 129.295 -6.120 RESID 18 (R): HA 4.880 4.880 5.427 -0.547 RESID 18 (R): C 174.988 174.988 175.004 -0.016 RESID 18 (R): CA 55.844 55.844 54.441 1.403 RESID 18 (R): CB 31.730 31.730 31.334 0.397 RESID 18 (R): H 8.636 8.636 8.286 0.350 RESID 19 (V): N 122.554 122.554 120.362 2.192 RESID 19 (V): HA 5.464 5.464 5.676 -0.212 RESID 19 (V): C 173.984 173.984 174.790 -0.806 RESID 19 (V): CA 59.894 59.894 59.036 0.858 RESID 19 (V): CB 35.709 35.709 35.465 0.244 RESID 19 (V): H 8.916 8.916 8.194 0.722 RESID 20 (T): N 118.638 118.638 115.214 3.424 RESID 20 (T): HA 5.081 5.081 4.845 0.236 RESID 20 (T): C 172.312 172.312 174.463 -2.151 RESID 20 (T): CA 57.731 57.731 59.637 -1.906 RESID 20 (T): CB 71.835 71.835 71.207 0.628 RESID 20 (T): H 8.794 8.794 8.117 0.677 RESID 21 (E): N 124.307 124.307 124.203 0.104 RESID 21 (E): HA 4.174 4.174 3.436 0.738 RESID 21 (E): C 175.258 175.258 176.340 -1.082 RESID 21 (E): CA 56.900 56.900 58.849 -1.949 RESID 21 (E): CB 28.952 28.952 29.946 -0.994 RESID 21 (E): H 8.792 8.792 8.767 0.025 RESID 22 (D): N 117.282 117.282 118.931 -1.649 RESID 22 (D): HA 4.604 4.604 4.721 -0.117 RESID 22 (D): C 175.387 175.387 176.232 -0.845 RESID 22 (D): CA 53.465 53.465 53.364 0.101 RESID 22 (D): CB 42.875 42.875 43.268 -0.393 RESID 22 (D): H 7.932 7.932 7.562 0.370 RESID 23 (E): N 123.785 123.785 119.886 3.899 RESID 23 (E): HA 3.938 3.938 4.091 -0.153 RESID 23 (E): C 176.062 176.062 176.790 -0.728 RESID 23 (E): CA 59.442 59.442 58.494 0.948 RESID 23 (E): CB 29.436 29.436 29.485 -0.049 RESID 23 (E): H 9.232 9.232 8.585 0.647 RESID 24 (N): N 115.807 115.807 118.520 -2.713 RESID 24 (N): HA 4.688 4.688 4.639 0.049 RESID 24 (N): C 174.636 174.636 175.603 -0.967 RESID 24 (N): CA 53.898 53.898 54.613 -0.715 RESID 24 (N): CB 38.903 38.903 38.368 0.534 RESID 24 (N): H 8.694 8.694 8.384 0.310 RESID 25 (D): N 119.629 119.629 120.142 -0.513 RESID 25 (D): HA 4.955 4.955 4.818 0.137 RESID 25 (D): C 175.269 175.269 174.917 0.352 RESID 25 (D): CA 52.190 52.190 53.766 -1.576 RESID 25 (D): CB 40.792 40.792 41.836 -1.044 RESID 25 (D): H 7.987 7.987 8.150 -0.163 RESID 26 (E): N 123.692 123.692 118.382 5.310 RESID 26 (E): HA 4.522 4.522 4.597 -0.075 RESID 26 (E): CA 54.120 54.120 53.957 0.163 RESID 26 (E): CB 28.899 28.899 30.792 -1.893 RESID 26 (E): H 8.718 8.718 8.460 0.258 RESID 27 (P): HA 4.729 4.729 4.518 0.211 RESID 27 (P): C 176.126 176.126 175.802 0.324 RESID 27 (P): CA 62.351 62.351 62.930 -0.579 RESID 27 (P): CB 33.519 33.519 31.808 1.711 RESID 28 (I): N 118.646 118.646 124.908 -6.262 RESID 28 (I): HA 4.474 4.474 4.207 0.267 RESID 28 (I): C 175.181 175.181 174.373 0.808 RESID 28 (I): CA 59.448 59.448 59.850 -0.402 RESID 28 (I): CB 40.626 40.626 40.010 0.616 RESID 28 (I): H 9.244 9.244 7.907 1.337 RESID 29 (E): N 120.763 120.763 128.032 -7.269 RESID 29 (E): HA 4.905 4.905 4.839 0.066 RESID 29 (E): C 175.739 175.739 175.679 0.060 RESID 29 (E): CA 55.288 55.288 55.540 -0.252 RESID 29 (E): CB 29.040 29.040 30.109 -1.069 RESID 29 (E): H 8.220 8.220 8.483 -0.263 RESID 30 (I): N 124.950 124.950 119.823 5.127 RESID 30 (I): HA 4.746 4.746 4.756 -0.010 RESID 30 (I): CA 55.714 55.714 57.543 -1.829 RESID 30 (I): CB 38.853 38.853 39.261 -0.408 RESID 30 (I): H 9.307 9.307 8.339 0.968 RESID 31 (P): HA 4.383 4.383 4.606 -0.223 RESID 31 (P): C 175.768 175.768 176.005 -0.237 RESID 31 (P): CA 62.782 62.782 62.823 -0.041 RESID 31 (P): CB 32.367 32.367 32.257 0.111 RESID 32 (S): N 114.522 114.522 115.948 -1.426 RESID 32 (S): HA 4.567 4.567 4.612 -0.045 RESID 32 (S): C 175.170 175.170 173.294 1.876 RESID 32 (S): CA 56.211 56.211 57.005 -0.794 RESID 32 (S): CB 65.701 65.701 66.177 -0.476 RESID 32 (S): H 7.835 7.835 8.152 -0.317 RESID 33 (E): N 118.001 118.001 120.699 -2.698 RESID 33 (E): HA 4.293 4.293 4.524 -0.231 RESID 33 (E): C 178.843 178.843 176.581 2.262 RESID 33 (E): CB 30.593 30.593 30.727 -0.134 RESID 33 (E): H 9.229 9.229 8.828 0.401 RESID 34 (D): N 122.097 122.097 119.793 2.304 RESID 34 (D): HA 4.272 4.272 4.474 -0.202 RESID 34 (D): C 175.680 175.680 177.273 -1.593 RESID 34 (D): CA 56.962 56.962 56.512 0.450 RESID 34 (D): CB 40.086 40.086 40.776 -0.690 RESID 34 (D): H 9.067 9.067 8.746 0.321 RESID 35 (D): N 115.678 115.678 120.686 -5.008 RESID 35 (D): HA 4.495 4.495 4.460 0.035 RESID 35 (D): C 177.470 177.470 177.314 0.156 RESID 35 (D): CA 52.916 52.916 56.310 -3.394 RESID 35 (D): CB 39.813 39.813 40.586 -0.773 RESID 35 (D): H 7.701 7.701 8.634 -0.933 RESID 36 (G): N 107.781 107.781 105.622 2.159 RESID 36 (G): C 175.387 175.387 174.454 0.933 RESID 36 (G): CA 45.526 45.526 44.860 0.666 RESID 36 (G): H 8.211 8.211 8.031 0.180 RESID 37 (T): N 113.224 113.224 112.566 0.658 RESID 37 (T): HA 4.787 4.787 5.000 -0.213 RESID 37 (T): C 175.874 175.874 173.725 2.149 RESID 37 (T): CA 61.569 61.569 61.922 -0.353 RESID 37 (T): CB 71.292 71.292 71.225 0.067 RESID 37 (T): H 7.890 7.890 7.648 0.242 RESID 38 (V): N 117.698 117.698 119.779 -2.081 RESID 38 (V): HA 4.347 4.347 4.515 -0.168 RESID 38 (V): C 175.187 175.187 174.470 0.717 RESID 38 (V): CA 61.037 61.037 61.014 0.023 RESID 38 (V): CB 35.474 35.474 35.142 0.333 RESID 38 (V): H 8.382 8.382 8.574 -0.192 RESID 39 (L): N 126.182 126.182 127.841 -1.659 RESID 39 (L): HA 4.499 4.499 4.281 0.218 RESID 39 (L): C 178.655 178.655 177.996 0.659 RESID 39 (L): CA 54.994 54.994 54.709 0.285 RESID 39 (L): CB 40.660 40.660 43.021 -2.361 RESID 39 (L): H 8.516 8.516 8.670 -0.154 RESID 40 (L): N 125.652 125.652 125.103 0.549 RESID 40 (L): HA 3.973 3.973 3.987 -0.014 RESID 40 (L): C 178.620 178.620 178.014 0.606 RESID 40 (L): CA 58.256 58.256 57.345 0.911 RESID 40 (L): CB 40.998 40.998 42.032 -1.034 RESID 40 (L): H 8.666 8.666 8.972 -0.306 RESID 41 (S): N 112.797 112.797 110.747 2.050 RESID 41 (S): HA 4.359 4.359 4.155 0.204 RESID 41 (S): C 176.760 176.760 175.162 1.598 RESID 41 (S): CA 60.390 60.390 60.489 -0.098 RESID 41 (S): CB 62.032 62.032 62.838 -0.806 RESID 41 (S): H 8.758 8.758 8.300 0.458 RESID 42 (T): N 121.066 121.066 117.260 3.806 RESID 42 (T): HA 3.993 3.993 4.177 -0.184 RESID 42 (T): C 176.226 176.226 175.775 0.451 RESID 42 (T): CA 65.206 65.206 65.289 -0.083 RESID 42 (T): CB 67.912 67.912 69.382 -1.470 RESID 42 (T): H 7.461 7.461 7.446 0.015 RESID 43 (V): N 120.996 120.996 121.675 -0.679 RESID 43 (V): HA 3.594 3.594 3.556 0.038 RESID 43 (V): C 178.796 178.796 177.507 1.289 RESID 43 (V): CA 66.808 66.808 66.743 0.065 RESID 43 (V): CB 31.840 31.840 31.889 -0.049 RESID 43 (V): H 7.288 7.288 7.346 -0.058 RESID 44 (T): N 113.305 113.305 112.307 0.998 RESID 44 (T): HA 4.202 4.202 4.339 -0.137 RESID 44 (T): C 176.337 176.337 175.376 0.961 RESID 44 (T): CA 64.358 64.358 64.132 0.226 RESID 44 (T): CB 68.969 68.969 68.474 0.495 RESID 44 (T): H 9.189 9.189 7.762 1.427 RESID 45 (A): N 121.618 121.618 123.873 -2.255 RESID 45 (A): HA 4.049 4.049 4.115 -0.066 RESID 45 (A): C 178.685 178.685 178.790 -0.105 RESID 45 (A): CA 54.626 54.626 54.486 0.140 RESID 45 (A): CB 18.277 18.277 18.957 -0.680 RESID 45 (A): H 7.274 7.274 7.349 -0.075 RESID 46 (Q): N 112.595 112.595 114.094 -1.499 RESID 46 (Q): HA 4.130 4.130 4.321 -0.191 RESID 46 (Q): C 174.823 174.823 175.778 -0.955 RESID 46 (Q): CA 55.250 55.250 55.602 -0.353 RESID 46 (Q): CB 29.920 29.920 30.315 -0.395 RESID 46 (Q): H 6.860 6.860 7.605 -0.745 RESID 47 (F): N 118.197 118.197 119.126 -0.929 RESID 47 (F): HA 4.965 4.965 5.110 -0.145 RESID 47 (F): CA 54.741 54.741 53.824 0.917 RESID 47 (F): CB 39.614 39.614 39.077 0.537 RESID 47 (F): H 8.344 8.344 7.683 0.661 RESID 48 (P): HA 4.440 4.440 4.492 -0.052 RESID 48 (P): C 178.626 178.626 177.624 1.002 RESID 48 (P): CA 64.340 64.340 63.689 0.651 RESID 48 (P): CB 31.446 31.446 31.967 -0.521 RESID 49 (G): N 111.697 111.697 110.886 0.811 RESID 49 (G): C 174.307 174.307 174.499 -0.192 RESID 49 (G): CA 44.761 44.761 45.106 -0.345 RESID 49 (G): H 8.849 8.849 8.682 0.167 RESID 50 (A): N 122.602 122.602 123.296 -0.694 RESID 50 (A): HA 3.828 3.828 4.406 -0.578 RESID 50 (A): C 177.534 177.534 176.791 0.743 RESID 50 (A): CA 53.406 53.406 52.298 1.108 RESID 50 (A): CB 20.390 20.390 18.043 2.347 RESID 50 (A): H 8.032 8.032 7.643 0.389 RESID 51 (C): N 114.410 114.410 123.721 -9.311 RESID 51 (C): HA 4.545 4.545 4.512 0.033 RESID 51 (C): C 174.248 174.248 175.059 -0.811 RESID 51 (C): CA 57.407 57.407 59.585 -2.178 RESID 51 (C): CB 29.813 29.813 29.203 0.610 RESID 51 (C): H 9.094 9.094 8.381 0.713 RESID 52 (G): N 106.620 106.620 107.223 -0.603 RESID 52 (G): C 170.769 170.769 172.141 -1.372 RESID 52 (G): CA 44.961 44.961 44.446 0.515 RESID 52 (G): H 7.467 7.467 8.203 -0.736 RESID 53 (L): N 117.961 117.961 123.504 -5.543 RESID 53 (L): HA 5.345 5.345 5.470 -0.125 RESID 53 (L): C 175.563 175.563 176.451 -0.888 RESID 53 (L): CA 53.652 53.652 52.653 0.999 RESID 53 (L): CB 48.585 48.585 43.325 5.260 RESID 53 (L): H 8.900 8.900 8.491 0.409 RESID 54 (R): N 119.739 119.739 121.831 -2.092 RESID 54 (R): HA 5.611 5.611 4.715 0.896 RESID 54 (R): C 173.638 173.638 174.879 -1.241 RESID 54 (R): CA 54.447 54.447 54.303 0.144 RESID 54 (R): CB 34.538 34.538 34.051 0.487 RESID 54 (R): H 9.493 9.493 8.282 1.211 RESID 55 (Y): N 115.879 115.879 118.480 -2.601 RESID 55 (Y): HA 4.788 4.788 4.779 0.009 RESID 55 (Y): C 172.417 172.417 174.602 -2.185 RESID 55 (Y): CA 55.993 55.993 57.706 -1.713 RESID 55 (Y): CB 41.100 41.100 40.005 1.095 RESID 55 (Y): H 8.972 8.972 8.460 0.512 RESID 56 (R): N 121.380 121.380 123.260 -1.880 RESID 56 (R): HA 4.283 4.283 4.768 -0.485 RESID 56 (R): C 175.598 175.598 174.155 1.443 RESID 56 (R): CA 55.168 55.168 54.424 0.744 RESID 56 (R): CB 30.753 30.753 33.097 -2.344 RESID 56 (R): H 8.883 8.883 8.470 0.413 RESID 57 (N): N 127.980 127.980 125.381 2.599 RESID 57 (N): HA 4.808 4.808 5.273 -0.465 RESID 57 (N): CA 51.255 51.255 51.008 0.247 RESID 57 (N): CB 39.741 39.741 41.422 -1.681 RESID 57 (N): H 8.428 8.428 8.751 -0.323 RESID 58 (P): HA 4.293 4.293 4.415 -0.122 RESID 58 (P): C 177.241 177.241 177.080 0.161 RESID 58 (P): CA 64.592 64.592 64.981 -0.389 RESID 58 (P): CB 32.288 32.288 31.854 0.434 RESID 59 (V): N 117.104 117.104 113.822 3.282 RESID 59 (V): HA 3.909 3.909 4.183 -0.274 RESID 59 (V): C 177.077 177.077 176.759 0.318 RESID 59 (V): CA 64.722 64.722 64.466 0.256 RESID 59 (V): CB 31.961 31.961 31.848 0.113 RESID 59 (V): H 7.965 7.965 7.800 0.165 RESID 60 (S): N 113.119 113.119 114.496 -1.377 RESID 60 (S): HA 4.427 4.427 4.435 -0.008 RESID 60 (S): C 175.252 175.252 174.296 0.956 RESID 60 (S): CA 58.314 58.314 59.373 -1.059 RESID 60 (S): CB 65.134 65.134 63.621 1.513 RESID 60 (S): H 7.691 7.691 7.703 -0.012 RESID 61 (Q): N 115.138 115.138 116.375 -1.237 RESID 61 (Q): HA 3.860 3.860 3.967 -0.107 RESID 61 (Q): C 174.882 174.882 175.316 -0.434 RESID 61 (Q): CA 57.336 57.336 57.007 0.329 RESID 61 (Q): CB 26.000 26.000 26.243 -0.243 RESID 61 (Q): H 8.309 8.309 8.248 0.061 RESID 62 (C): N 116.568 116.568 116.455 0.113 RESID 62 (C): HA 4.532 4.532 4.520 0.012 RESID 62 (C): C 174.242 174.242 175.138 -0.896 RESID 62 (C): CA 58.084 58.084 58.802 -0.718 RESID 62 (C): CB 29.256 29.256 29.474 -0.218 RESID 62 (C): H 7.664 7.664 8.154 -0.490 RESID 63 (M): N 122.627 122.627 118.154 4.473 RESID 63 (M): HA 4.095 4.095 4.850 -0.755 RESID 63 (M): C 176.437 176.437 175.008 1.429 RESID 63 (M): CA 54.992 54.992 54.911 0.081 RESID 63 (M): CB 32.828 32.828 32.922 -0.094 RESID 63 (M): H 8.733 8.733 8.388 0.345 RESID 64 (R): N 124.300 124.300 120.922 3.378 RESID 64 (R): HA 4.467 4.467 4.324 0.143 RESID 64 (R): C 174.618 174.618 175.972 -1.354 RESID 64 (R): CA 53.788 53.788 57.156 -3.368 RESID 64 (R): CB 33.535 33.535 31.528 2.007 RESID 64 (R): H 8.995 8.995 8.150 0.845 RESID 65 (G): N 122.716 122.716 106.663 16.053 RESID 65 (G): C 174.589 174.589 173.120 1.469 RESID 65 (G): H 8.474 8.474 8.367 0.107 RESID 66 (V): N 124.050 124.050 120.855 3.195 RESID 66 (V): HA 4.195 4.195 3.661 0.534 RESID 66 (V): C 176.220 176.220 176.001 0.219 RESID 66 (V): CA 62.477 62.477 62.537 -0.060 RESID 66 (V): CB 32.677 32.677 31.914 0.763 RESID 66 (V): H 8.313 8.313 7.873 0.440 RESID 67 (R): N 131.490 131.490 128.816 2.674 RESID 67 (R): HA 4.048 4.048 4.438 -0.390 RESID 67 (R): C 173.497 173.497 174.586 -1.089 RESID 67 (R): CA 58.376 58.376 55.601 2.775 RESID 67 (R): CB 30.932 30.932 31.488 -0.556 RESID 67 (R): H 9.314 9.314 7.959 1.355 RESID 68 (L): N 130.230 130.230 127.163 3.067 RESID 68 (L): HA 5.204 5.204 4.722 0.482 RESID 68 (L): C 175.950 175.950 174.899 1.051 RESID 68 (L): CA 53.814 53.814 53.862 -0.048 RESID 68 (L): CB 44.093 44.093 44.016 0.077 RESID 68 (L): H 8.299 8.299 8.532 -0.233 RESID 69 (V): N 127.090 127.090 126.323 0.767 RESID 69 (V): HA 4.327 4.327 4.409 -0.082 RESID 69 (V): C 176.155 176.155 175.212 0.943 RESID 69 (V): CA 61.354 61.354 61.376 -0.022 RESID 69 (V): CB 35.105 35.105 34.371 0.734 RESID 69 (V): H 9.044 9.044 8.599 0.445 RESID 70 (E): N 128.672 128.672 125.677 2.995 RESID 70 (E): HA 3.916 3.916 3.983 -0.067 RESID 70 (E): C 175.891 175.891 176.329 -0.438 RESID 70 (E): CA 56.830 56.830 57.449 -0.619 RESID 70 (E): CB 27.190 27.190 28.571 -1.381 RESID 70 (E): H 9.646 9.646 9.219 0.427 RESID 71 (G): N 117.967 117.967 102.776 15.191 RESID 71 (G): C 173.327 173.327 174.276 -0.949 RESID 71 (G): CA 46.048 46.048 45.304 0.744 RESID 71 (G): H 8.417 8.417 8.189 0.228 RESID 72 (I): N 123.402 123.402 123.623 -0.221 RESID 72 (I): HA 4.237 4.237 4.279 -0.042 RESID 72 (I): C 174.882 174.882 175.847 -0.965 RESID 72 (I): CA 61.428 61.428 61.989 -0.561 RESID 72 (I): CB 38.851 38.851 38.331 0.520 RESID 72 (I): H 8.124 8.124 7.748 0.376 RESID 73 (L): N 129.380 129.380 129.505 -0.125 RESID 73 (L): HA 5.199 5.199 5.005 0.194 RESID 73 (L): C 175.932 175.932 176.673 -0.741 RESID 73 (L): CA 54.245 54.245 53.727 0.517 RESID 73 (L): CB 41.882 41.882 40.601 1.281 RESID 73 (L): H 9.353 9.353 8.674 0.679 RESID 74 (H): N 120.040 120.040 126.248 -6.208 RESID 74 (H): HA 4.611 4.611 4.749 -0.138 RESID 74 (H): C 172.371 172.371 173.039 -0.668 RESID 74 (H): CA 53.825 53.825 54.560 -0.735 RESID 74 (H): CB 30.851 30.851 32.475 -1.624 RESID 74 (H): H 8.541 8.541 8.990 -0.449 RESID 75 (A): N 125.980 125.980 128.669 -2.689 RESID 75 (A): HA 1.749 1.749 3.924 -2.175 RESID 75 (A): CA 49.937 49.937 48.573 1.364 RESID 75 (A): CB 15.948 15.948 17.717 -1.769 RESID 75 (A): H 8.413 8.413 7.972 0.441 RESID 76 (P): HA 4.282 4.282 4.256 0.026 RESID 76 (P): C 176.185 176.185 176.009 0.176 RESID 76 (P): CA 62.281 62.281 61.804 0.477 RESID 76 (P): CB 32.272 32.272 32.513 -0.241 RESID 77 (D): N 122.297 122.297 116.821 5.476 RESID 77 (D): HA 4.090 4.090 4.428 -0.338 RESID 77 (D): C 176.977 176.977 176.926 0.051 RESID 77 (D): CA 57.504 57.504 55.133 2.371 RESID 77 (D): CB 39.910 39.910 40.486 -0.576 RESID 77 (D): H 8.454 8.454 8.331 0.123 RESID 78 (A): N 118.586 118.586 120.988 -2.402 RESID 78 (A): HA 4.249 4.249 4.369 -0.119 RESID 78 (A): C 177.458 177.458 177.509 -0.051 RESID 78 (A): CA 52.724 52.724 52.348 0.376 RESID 78 (A): CB 18.746 18.746 20.065 -1.319 RESID 78 (A): H 8.032 8.032 7.647 0.385 RESID 79 (G): N 107.830 107.830 105.661 2.169 RESID 79 (G): C 172.928 172.928 173.395 -0.467 RESID 79 (G): CA 43.341 43.341 44.245 -0.904 RESID 79 (G): H 7.902 7.902 7.336 0.566 RESID 80 (W): N 119.474 119.474 122.462 -2.988 RESID 80 (W): HA 4.535 4.535 4.743 -0.208 RESID 80 (W): C 180.190 180.190 177.147 3.043 RESID 80 (W): CA 58.670 58.670 57.918 0.752 RESID 80 (W): CB 31.086 31.086 30.355 0.731 RESID 80 (W): H 8.389 8.389 8.359 0.030 RESID 81 (G): N 103.130 103.130 104.952 -1.822 RESID 81 (G): C 174.110 174.110 172.680 1.430 RESID 81 (G): CA 45.879 45.879 45.079 0.800 RESID 81 (G): H 8.519 8.519 8.604 -0.085 RESID 82 (N): N 120.652 120.652 118.448 2.204 RESID 82 (N): HA 5.076 5.076 5.355 -0.279 RESID 82 (N): C 175.211 175.211 174.931 0.280 RESID 82 (N): CA 51.985 51.985 52.389 -0.404 RESID 82 (N): CB 38.657 38.657 38.928 -0.271 RESID 82 (N): H 8.800 8.800 8.442 0.358 RESID 83 (L): N 118.129 118.129 116.582 1.547 RESID 83 (L): HA 4.129 4.129 4.816 -0.687 RESID 83 (L): C 174.442 174.442 175.941 -1.499 RESID 83 (L): CA 54.799 54.799 53.284 1.515 RESID 83 (L): CB 41.857 41.857 42.702 -0.845 RESID 83 (L): H 6.883 6.883 7.655 -0.772 RESID 84 (V): N 118.316 118.316 117.234 1.082 RESID 84 (V): HA 4.055 4.055 4.404 -0.349 RESID 84 (V): C 174.630 174.630 175.010 -0.380 RESID 84 (V): CA 62.443 62.443 60.892 1.551 RESID 84 (V): CB 31.958 31.958 32.106 -0.148 RESID 84 (V): H 7.835 7.835 7.802 0.033 RESID 85 (Y): N 128.110 128.110 125.307 2.803 RESID 85 (Y): HA 4.697 4.697 5.528 -0.831 RESID 85 (Y): C 174.313 174.313 174.042 0.271 RESID 85 (Y): CA 58.121 58.121 54.708 3.413 RESID 85 (Y): CB 40.540 40.540 40.536 0.004 RESID 85 (Y): H 8.886 8.886 8.935 -0.049 RESID 86 (V): N 122.593 122.593 122.179 0.414 RESID 86 (V): HA 4.755 4.755 3.978 0.777 RESID 86 (V): C 176.531 176.531 175.757 0.774 RESID 86 (V): CA 59.999 59.999 60.235 -0.236 RESID 86 (V): CB 33.419 33.419 34.011 -0.592 RESID 86 (V): H 9.473 9.473 7.900 1.573 RESID 87 (V): N 124.298 124.298 126.618 -2.320 RESID 87 (V): HA 3.787 3.787 4.386 -0.599 RESID 87 (V): C 174.735 174.735 175.088 -0.353 RESID 87 (V): CA 63.726 63.726 62.190 1.536 RESID 87 (V): CB 32.723 32.723 31.774 0.949 RESID 87 (V): H 7.864 7.864 8.329 -0.465 RESID 88 (N): N 123.146 123.146 125.629 -2.483 RESID 88 (N): HA 4.774 4.774 4.656 0.118 RESID 88 (N): C 172.900 172.900 172.908 -0.008 RESID 88 (N): CA 51.332 51.332 52.255 -0.923 RESID 88 (N): CB 40.773 40.773 41.320 -0.547 RESID 88 (N): H 7.786 7.786 8.323 -0.537 N HA C CA CB H RESID 4 (S): -2.858 -0.287 -0.525 0.253 -2.404 0.177 RESID 5 (H): -2.221 0.154 -1.979 -2.377 -0.946 -0.068 RESID 6 (H): 3.189 0.209 -1.330 -2.427 -0.513 0.046 RESID 7 (H): 1.378 0.210 -0.619 -1.232 -0.037 1.116 RESID 8 (H): -4.328 -0.086 0.881 -0.569 -2.483 0.185 RESID 9 (H): -1.787 -0.057 0.568 1.066 -2.023 0.974 RESID 10 (H): 3.023 0.187 -1.720 -2.145 -1.471 0.256 RESID 11 (G): -2.166 ----- -0.386 1.004 ----- 0.206 RESID 12 (S): -0.190 0.001 -0.027 -0.892 -0.392 0.234 RESID 13 (M): -0.513 -0.213 1.396 1.089 -2.183 0.430 RESID 14 (S): 0.776 -0.536 0.469 ----- ----- -0.169 RESID 15 (E): -2.980 -0.521 -0.208 0.184 -1.688 -0.514 RESID 16 (Y): 4.209 0.033 0.293 1.090 0.445 0.033 RESID 17 (I): -5.808 0.275 0.642 -0.396 1.251 0.928 RESID 18 (R): -6.120 -0.547 -0.016 1.403 0.397 0.350 RESID 19 (V): 2.192 -0.212 -0.806 0.858 0.244 0.722 RESID 20 (T): 3.424 0.236 -2.151 -1.906 0.628 0.677 RESID 21 (E): 0.104 0.738 -1.082 -1.949 -0.994 0.025 RESID 22 (D): -1.649 -0.117 -0.845 0.101 -0.393 0.370 RESID 23 (E): 3.899 -0.153 -0.728 0.948 -0.049 0.647 RESID 24 (N): -2.713 0.049 -0.967 -0.715 0.534 0.310 RESID 25 (D): -0.513 0.137 0.352 -1.576 -1.044 -0.163 RESID 26 (E): 5.310 -0.075 ----- 0.163 -1.893 0.258 RESID 27 (P): ----- 0.211 0.324 -0.579 1.711 ----- RESID 28 (I): -6.262 0.267 0.808 -0.402 0.616 1.337 RESID 29 (E): -7.269 0.066 0.060 -0.252 -1.069 -0.263 RESID 30 (I): 5.127 -0.010 ----- -1.829 -0.408 0.968 RESID 31 (P): ----- -0.223 -0.237 -0.041 0.111 ----- RESID 32 (S): -1.426 -0.045 1.876 -0.794 -0.476 -0.317 RESID 33 (E): -2.698 -0.231 2.262 ----- -0.134 0.401 RESID 34 (D): 2.304 -0.202 -1.593 0.450 -0.690 0.321 RESID 35 (D): -5.008 0.035 0.156 -3.394 -0.773 -0.933 RESID 36 (G): 2.159 ----- 0.933 0.666 ----- 0.180 RESID 37 (T): 0.658 -0.213 2.149 -0.353 0.067 0.242 RESID 38 (V): -2.081 -0.168 0.717 0.023 0.333 -0.192 RESID 39 (L): -1.659 0.218 0.659 0.285 -2.361 -0.154 RESID 40 (L): 0.549 -0.014 0.606 0.911 -1.034 -0.306 RESID 41 (S): 2.050 0.204 1.598 -0.098 -0.806 0.458 RESID 42 (T): 3.806 -0.184 0.451 -0.083 -1.470 0.015 RESID 43 (V): -0.679 0.038 1.289 0.065 -0.049 -0.058 RESID 44 (T): 0.998 -0.137 0.961 0.226 0.495 1.427 RESID 45 (A): -2.255 -0.066 -0.105 0.140 -0.680 -0.075 RESID 46 (Q): -1.499 -0.191 -0.955 -0.353 -0.395 -0.745 RESID 47 (F): -0.929 -0.145 ----- 0.917 0.537 0.661 RESID 48 (P): ----- -0.052 1.002 0.651 -0.521 ----- RESID 49 (G): 0.811 ----- -0.192 -0.345 ----- 0.167 RESID 50 (A): -0.694 -0.578 0.743 1.108 2.347 0.389 RESID 51 (C): -9.311 0.033 -0.811 -2.178 0.610 0.713 RESID 52 (G): -0.603 ----- -1.372 0.515 ----- -0.736 RESID 53 (L): -5.543 -0.125 -0.888 0.999 5.260 0.409 RESID 54 (R): -2.092 0.896 -1.241 0.144 0.487 1.211 RESID 55 (Y): -2.601 0.009 -2.185 -1.713 1.095 0.512 RESID 56 (R): -1.880 -0.485 1.443 0.744 -2.344 0.413 RESID 57 (N): 2.599 -0.465 ----- 0.247 -1.681 -0.323 RESID 58 (P): ----- -0.122 0.161 -0.389 0.434 ----- RESID 59 (V): 3.282 -0.274 0.318 0.256 0.113 0.165 RESID 60 (S): -1.377 -0.008 0.956 -1.059 1.513 -0.012 RESID 61 (Q): -1.237 -0.107 -0.434 0.329 -0.243 0.061 RESID 62 (C): 0.113 0.012 -0.896 -0.718 -0.218 -0.490 RESID 63 (M): 4.473 -0.755 1.429 0.081 -0.094 0.345 RESID 64 (R): 3.378 0.143 -1.354 -3.368 2.007 0.845 RESID 65 (G): 16.053 ----- 1.469 ----- ----- 0.107 RESID 66 (V): 3.195 0.534 0.219 -0.060 0.763 0.440 RESID 67 (R): 2.674 -0.390 -1.089 2.775 -0.556 1.355 RESID 68 (L): 3.067 0.482 1.051 -0.048 0.077 -0.233 RESID 69 (V): 0.767 -0.082 0.943 -0.022 0.734 0.445 RESID 70 (E): 2.995 -0.067 -0.438 -0.619 -1.381 0.427 RESID 71 (G): 15.191 ----- -0.949 0.744 ----- 0.228 RESID 72 (I): -0.221 -0.042 -0.965 -0.561 0.520 0.376 RESID 73 (L): -0.125 0.194 -0.741 0.517 1.281 0.679 RESID 74 (H): -6.208 -0.138 -0.668 -0.735 -1.624 -0.449 RESID 75 (A): -2.689 -2.175 ----- 1.364 -1.769 0.441 RESID 76 (P): ----- 0.026 0.176 0.477 -0.241 ----- RESID 77 (D): 5.476 -0.338 0.051 2.371 -0.576 0.123 RESID 78 (A): -2.402 -0.119 -0.051 0.376 -1.319 0.385 RESID 79 (G): 2.169 ----- -0.467 -0.904 ----- 0.566 RESID 80 (W): -2.988 -0.208 3.043 0.752 0.731 0.030 RESID 81 (G): -1.822 ----- 1.430 0.800 ----- -0.085 RESID 82 (N): 2.204 -0.279 0.280 -0.404 -0.271 0.358 RESID 83 (L): 1.547 -0.687 -1.499 1.515 -0.845 -0.772 RESID 84 (V): 1.082 -0.349 -0.380 1.551 -0.148 0.033 RESID 85 (Y): 2.803 -0.831 0.271 3.413 0.004 -0.049 RESID 86 (V): 0.414 0.777 0.774 -0.236 -0.592 1.573 RESID 87 (V): -2.320 -0.599 -0.353 1.536 0.949 -0.465 RESID 88 (N): -2.483 0.118 -0.008 -0.923 -0.547 -0.537 DATA CS_STAT_INFO N RMS: 3.978 ppm Count: 80 Average Difference: -0.091 +/- 4.002 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 95 Average Difference: 0.053 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 81 Average Difference: -0.033 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 83 Average Difference: 0.043 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 76 Average Difference: 0.231 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 80 Average Difference: -0.233 +/- 0.516 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 173.931 -0.170 RESID 3 (G): CA 45.130 45.130 44.693 0.437 RESID 4 (S): N 115.011 115.011 116.787 -1.776 RESID 4 (S): HA 4.304 4.304 4.418 -0.114 RESID 4 (S): C 174.600 174.600 174.624 -0.024 RESID 4 (S): CA 57.900 57.900 59.471 -1.571 RESID 4 (S): CB 63.800 63.800 64.404 -0.604 RESID 4 (S): H 8.185 8.185 7.370 0.815 RESID 5 (H): N 120.326 120.326 119.305 1.021 RESID 5 (H): HA 4.602 4.602 4.803 -0.201 RESID 5 (H): C 174.200 174.200 175.528 -1.328 RESID 5 (H): CA 55.268 55.268 55.389 -0.121 RESID 5 (H): CB 29.000 29.000 29.622 -0.622 RESID 5 (H): H 8.641 8.641 8.475 0.166 RESID 6 (H): N 119.478 119.478 117.207 2.271 RESID 6 (H): HA 4.627 4.627 4.492 0.135 RESID 6 (H): C 174.100 174.100 174.910 -0.810 RESID 6 (H): CA 55.268 55.268 56.084 -0.815 RESID 6 (H): CB 29.300 29.300 30.448 -1.148 RESID 6 (H): H 8.555 8.555 8.359 0.196 RESID 7 (H): N 120.507 120.507 115.675 4.832 RESID 7 (H): HA 4.581 4.581 4.656 -0.075 RESID 7 (H): C 174.100 174.100 173.825 0.275 RESID 7 (H): CA 55.268 55.268 54.993 0.275 RESID 7 (H): CB 29.300 29.300 31.067 -1.767 RESID 7 (H): H 8.777 8.777 7.756 1.021 RESID 8 (H): N 120.616 120.616 118.814 1.802 RESID 8 (H): HA 4.600 4.600 4.948 -0.348 RESID 8 (H): C 174.200 174.200 175.658 -1.458 RESID 8 (H): CA 55.268 55.268 54.785 0.483 RESID 8 (H): CB 29.300 29.300 31.584 -2.284 RESID 8 (H): H 8.777 8.777 8.462 0.315 RESID 9 (H): N 121.131 121.131 119.348 1.783 RESID 9 (H): HA 4.580 4.580 4.504 0.076 RESID 9 (H): C 173.990 173.990 175.603 -1.613 RESID 9 (H): CA 55.000 55.000 56.522 -1.522 RESID 9 (H): CB 29.400 29.400 30.488 -1.088 RESID 9 (H): H 8.785 8.785 8.223 0.562 RESID 10 (H): N 121.437 121.437 119.459 1.978 RESID 10 (H): HA 4.594 4.594 4.614 -0.020 RESID 10 (H): C 174.577 174.577 176.230 -1.653 RESID 10 (H): CA 55.268 55.268 57.089 -1.821 RESID 10 (H): CB 28.900 28.900 29.535 -0.635 RESID 10 (H): H 8.769 8.769 7.757 1.012 RESID 11 (G): N 111.579 111.579 108.274 3.305 RESID 11 (G): C 174.184 174.184 173.682 0.502 RESID 11 (G): CA 45.340 45.340 44.844 0.496 RESID 11 (G): H 8.559 8.559 8.129 0.430 RESID 12 (S): N 115.987 115.987 116.978 -0.991 RESID 12 (S): HA 4.407 4.407 4.708 -0.301 RESID 12 (S): C 174.817 174.817 175.184 -0.367 RESID 12 (S): CA 58.529 58.529 57.690 0.839 RESID 12 (S): CB 63.780 63.780 64.268 -0.488 RESID 12 (S): H 8.353 8.353 8.294 0.059 RESID 13 (M): N 121.805 121.805 121.860 -0.055 RESID 13 (M): HA 4.521 4.521 4.476 0.045 RESID 13 (M): C 176.003 176.003 175.623 0.380 RESID 13 (M): CA 55.503 55.503 55.903 -0.400 RESID 13 (M): CB 32.843 32.843 33.107 -0.264 RESID 13 (M): H 8.432 8.432 8.256 0.176 RESID 14 (S): N 116.515 116.515 114.898 1.617 RESID 14 (S): HA 4.265 4.265 4.700 -0.435 RESID 14 (S): C 174.055 174.055 173.956 0.099 RESID 14 (S): H 8.205 8.205 8.167 0.038 RESID 15 (E): N 122.455 122.455 123.344 -0.889 RESID 15 (E): HA 4.235 4.235 4.666 -0.431 RESID 15 (E): C 174.900 174.900 175.052 -0.152 RESID 15 (E): CA 55.628 55.628 55.665 -0.037 RESID 15 (E): CB 30.225 30.225 31.909 -1.684 RESID 15 (E): H 8.292 8.292 8.774 -0.482 RESID 16 (Y): N 118.896 118.896 114.467 4.429 RESID 16 (Y): HA 5.061 5.061 4.902 0.159 RESID 16 (Y): C 174.935 174.935 174.304 0.631 RESID 16 (Y): CA 56.712 56.712 55.740 0.972 RESID 16 (Y): CB 41.507 41.507 41.174 0.333 RESID 16 (Y): H 7.955 7.955 7.772 0.183 RESID 17 (I): N 115.711 115.711 121.171 -5.460 RESID 17 (I): HA 4.549 4.549 4.380 0.169 RESID 17 (I): C 174.747 174.747 173.919 0.828 RESID 17 (I): CA 59.442 59.442 59.880 -0.438 RESID 17 (I): CB 40.859 40.859 40.233 0.626 RESID 17 (I): H 8.890 8.890 8.034 0.856 RESID 18 (R): N 123.175 123.175 129.273 -6.098 RESID 18 (R): HA 4.880 4.880 5.512 -0.632 RESID 18 (R): C 174.988 174.988 174.950 0.038 RESID 18 (R): CA 55.844 55.844 54.497 1.347 RESID 18 (R): CB 31.730 31.730 31.629 0.101 RESID 18 (R): H 8.636 8.636 8.378 0.258 RESID 19 (V): N 122.554 122.554 121.164 1.390 RESID 19 (V): HA 5.464 5.464 5.723 -0.259 RESID 19 (V): C 173.984 173.984 174.852 -0.868 RESID 19 (V): CA 59.894 59.894 58.809 1.085 RESID 19 (V): CB 35.709 35.709 35.333 0.376 RESID 19 (V): H 8.916 8.916 8.215 0.701 RESID 20 (T): N 118.638 118.638 115.021 3.617 RESID 20 (T): HA 5.081 5.081 4.887 0.194 RESID 20 (T): C 172.312 172.312 174.785 -2.473 RESID 20 (T): CA 57.731 57.731 59.725 -1.994 RESID 20 (T): CB 71.835 71.835 71.738 0.097 RESID 20 (T): H 8.794 8.794 8.135 0.659 RESID 21 (E): N 124.307 124.307 123.479 0.828 RESID 21 (E): HA 4.174 4.174 3.703 0.471 RESID 21 (E): C 175.258 175.258 176.575 -1.317 RESID 21 (E): CA 56.900 56.900 58.862 -1.962 RESID 21 (E): CB 28.952 28.952 30.453 -1.501 RESID 21 (E): H 8.792 8.792 8.956 -0.164 RESID 22 (D): N 117.282 117.282 117.238 0.044 RESID 22 (D): HA 4.604 4.604 4.726 -0.122 RESID 22 (D): C 175.387 175.387 175.610 -0.223 RESID 22 (D): CA 53.465 53.465 53.600 -0.135 RESID 22 (D): CB 42.875 42.875 42.630 0.245 RESID 22 (D): H 7.932 7.932 7.540 0.392 RESID 23 (E): N 123.785 123.785 119.336 4.449 RESID 23 (E): HA 3.938 3.938 4.061 -0.123 RESID 23 (E): C 176.062 176.062 177.027 -0.965 RESID 23 (E): CA 59.442 59.442 58.338 1.104 RESID 23 (E): CB 29.436 29.436 29.872 -0.436 RESID 23 (E): H 9.232 9.232 8.501 0.731 RESID 24 (N): N 115.807 115.807 118.685 -2.878 RESID 24 (N): HA 4.688 4.688 4.576 0.112 RESID 24 (N): C 174.636 174.636 175.363 -0.727 RESID 24 (N): CA 53.898 53.898 54.401 -0.503 RESID 24 (N): CB 38.903 38.903 38.563 0.340 RESID 24 (N): H 8.694 8.694 8.230 0.464 RESID 25 (D): N 119.629 119.629 119.144 0.485 RESID 25 (D): HA 4.955 4.955 4.760 0.195 RESID 25 (D): C 175.269 175.269 174.678 0.591 RESID 25 (D): CA 52.190 52.190 53.068 -0.878 RESID 25 (D): CB 40.792 40.792 42.937 -2.145 RESID 25 (D): H 7.987 7.987 8.189 -0.202 RESID 26 (E): N 123.692 123.692 119.183 4.509 RESID 26 (E): HA 4.522 4.522 4.552 -0.030 RESID 26 (E): CA 54.120 54.120 54.258 -0.138 RESID 26 (E): CB 28.899 28.899 30.311 -1.412 RESID 26 (E): H 8.718 8.718 8.418 0.300 RESID 27 (P): HA 4.729 4.729 4.548 0.181 RESID 27 (P): C 176.126 176.126 175.769 0.357 RESID 27 (P): CA 62.351 62.351 62.996 -0.645 RESID 27 (P): CB 33.519 33.519 31.837 1.682 RESID 28 (I): N 118.646 118.646 124.873 -6.227 RESID 28 (I): HA 4.474 4.474 4.193 0.281 RESID 28 (I): C 175.181 175.181 175.258 -0.077 RESID 28 (I): CA 59.448 59.448 59.717 -0.269 RESID 28 (I): CB 40.626 40.626 40.125 0.501 RESID 28 (I): H 9.244 9.244 7.998 1.246 RESID 29 (E): N 120.763 120.763 128.322 -7.559 RESID 29 (E): HA 4.905 4.905 4.910 -0.005 RESID 29 (E): C 175.739 175.739 175.406 0.333 RESID 29 (E): CA 55.288 55.288 54.831 0.457 RESID 29 (E): CB 29.040 29.040 29.643 -0.603 RESID 29 (E): H 8.220 8.220 8.363 -0.143 RESID 30 (I): N 124.950 124.950 119.226 5.724 RESID 30 (I): HA 4.746 4.746 4.741 0.005 RESID 30 (I): CA 55.714 55.714 57.584 -1.870 RESID 30 (I): CB 38.853 38.853 39.120 -0.267 RESID 30 (I): H 9.307 9.307 8.564 0.743 RESID 31 (P): HA 4.383 4.383 4.651 -0.268 RESID 31 (P): C 175.768 175.768 176.216 -0.448 RESID 31 (P): CA 62.782 62.782 62.909 -0.127 RESID 31 (P): CB 32.367 32.367 32.286 0.081 RESID 32 (S): N 114.522 114.522 116.528 -2.006 RESID 32 (S): HA 4.567 4.567 4.622 -0.055 RESID 32 (S): C 175.170 175.170 173.752 1.418 RESID 32 (S): CA 56.211 56.211 56.522 -0.311 RESID 32 (S): CB 65.701 65.701 65.831 -0.130 RESID 32 (S): H 7.835 7.835 8.291 -0.456 RESID 33 (E): N 118.001 118.001 120.708 -2.707 RESID 33 (E): HA 4.293 4.293 4.485 -0.192 RESID 33 (E): C 178.843 178.843 177.312 1.531 RESID 33 (E): CB 30.593 30.593 31.443 -0.850 RESID 33 (E): H 9.229 9.229 8.728 0.501 RESID 34 (D): N 122.097 122.097 119.867 2.230 RESID 34 (D): HA 4.272 4.272 4.470 -0.198 RESID 34 (D): C 175.680 175.680 177.213 -1.533 RESID 34 (D): CA 56.962 56.962 56.390 0.572 RESID 34 (D): CB 40.086 40.086 40.650 -0.564 RESID 34 (D): H 9.067 9.067 8.727 0.340 RESID 35 (D): N 115.678 115.678 120.095 -4.417 RESID 35 (D): HA 4.495 4.495 4.506 -0.011 RESID 35 (D): C 177.470 177.470 177.320 0.150 RESID 35 (D): CA 52.916 52.916 55.313 -2.397 RESID 35 (D): CB 39.813 39.813 40.829 -1.016 RESID 35 (D): H 7.701 7.701 8.537 -0.836 RESID 36 (G): N 107.781 107.781 106.743 1.038 RESID 36 (G): C 175.387 175.387 174.559 0.828 RESID 36 (G): CA 45.526 45.526 45.220 0.306 RESID 36 (G): H 8.211 8.211 7.692 0.519 RESID 37 (T): N 113.224 113.224 113.829 -0.605 RESID 37 (T): HA 4.787 4.787 4.921 -0.134 RESID 37 (T): C 175.874 175.874 173.961 1.913 RESID 37 (T): CA 61.569 61.569 61.279 0.290 RESID 37 (T): CB 71.292 71.292 70.776 0.516 RESID 37 (T): H 7.890 7.890 7.741 0.149 RESID 38 (V): N 117.698 117.698 119.801 -2.103 RESID 38 (V): HA 4.347 4.347 4.411 -0.064 RESID 38 (V): C 175.187 175.187 174.423 0.764 RESID 38 (V): CA 61.037 61.037 61.312 -0.275 RESID 38 (V): CB 35.474 35.474 35.054 0.420 RESID 38 (V): H 8.382 8.382 8.528 -0.146 RESID 39 (L): N 126.182 126.182 127.531 -1.349 RESID 39 (L): HA 4.499 4.499 4.222 0.277 RESID 39 (L): C 178.655 178.655 177.456 1.199 RESID 39 (L): CA 54.994 54.994 55.441 -0.447 RESID 39 (L): CB 40.660 40.660 43.065 -2.405 RESID 39 (L): H 8.516 8.516 8.664 -0.148 RESID 40 (L): N 125.652 125.652 125.636 0.016 RESID 40 (L): HA 3.973 3.973 3.981 -0.008 RESID 40 (L): C 178.620 178.620 178.765 -0.145 RESID 40 (L): CA 58.256 58.256 57.607 0.649 RESID 40 (L): CB 40.998 40.998 41.954 -0.956 RESID 40 (L): H 8.666 8.666 8.765 -0.099 RESID 41 (S): N 112.797 112.797 113.526 -0.729 RESID 41 (S): HA 4.359 4.359 4.230 0.129 RESID 41 (S): C 176.760 176.760 175.981 0.779 RESID 41 (S): CA 60.390 60.390 61.309 -0.919 RESID 41 (S): CB 62.032 62.032 62.992 -0.960 RESID 41 (S): H 8.758 8.758 8.268 0.490 RESID 42 (T): N 121.066 121.066 117.685 3.381 RESID 42 (T): HA 3.993 3.993 4.085 -0.092 RESID 42 (T): C 176.226 176.226 175.951 0.275 RESID 42 (T): CA 65.206 65.206 65.382 -0.176 RESID 42 (T): CB 67.912 67.912 68.490 -0.577 RESID 42 (T): H 7.461 7.461 7.490 -0.029 RESID 43 (V): N 120.996 120.996 120.769 0.227 RESID 43 (V): HA 3.594 3.594 3.743 -0.149 RESID 43 (V): C 178.796 178.796 177.576 1.220 RESID 43 (V): CA 66.808 66.808 66.425 0.383 RESID 43 (V): CB 31.840 31.840 31.344 0.496 RESID 43 (V): H 7.288 7.288 7.391 -0.103 RESID 44 (T): N 113.305 113.305 110.213 3.092 RESID 44 (T): HA 4.202 4.202 4.395 -0.193 RESID 44 (T): C 176.337 176.337 175.442 0.895 RESID 44 (T): CA 64.358 64.358 64.397 -0.039 RESID 44 (T): CB 68.969 68.969 68.764 0.205 RESID 44 (T): H 9.189 9.189 7.740 1.449 RESID 45 (A): N 121.618 121.618 124.597 -2.979 RESID 45 (A): HA 4.049 4.049 4.011 0.038 RESID 45 (A): C 178.685 178.685 178.985 -0.300 RESID 45 (A): CA 54.626 54.626 54.358 0.268 RESID 45 (A): CB 18.277 18.277 18.935 -0.658 RESID 45 (A): H 7.274 7.274 7.197 0.077 RESID 46 (Q): N 112.595 112.595 113.536 -0.941 RESID 46 (Q): HA 4.130 4.130 4.267 -0.137 RESID 46 (Q): C 174.823 174.823 175.985 -1.162 RESID 46 (Q): CA 55.250 55.250 55.789 -0.539 RESID 46 (Q): CB 29.920 29.920 30.990 -1.070 RESID 46 (Q): H 6.860 6.860 7.551 -0.691 RESID 47 (F): N 118.197 118.197 118.650 -0.453 RESID 47 (F): HA 4.965 4.965 5.087 -0.122 RESID 47 (F): CA 54.741 54.741 53.977 0.764 RESID 47 (F): CB 39.614 39.614 38.741 0.873 RESID 47 (F): H 8.344 8.344 7.504 0.840 RESID 48 (P): HA 4.440 4.440 4.477 -0.037 RESID 48 (P): C 178.626 178.626 177.551 1.075 RESID 48 (P): CA 64.340 64.340 63.571 0.769 RESID 48 (P): CB 31.446 31.446 31.990 -0.544 RESID 49 (G): N 111.697 111.697 110.819 0.878 RESID 49 (G): C 174.307 174.307 173.934 0.373 RESID 49 (G): CA 44.761 44.761 44.910 -0.149 RESID 49 (G): H 8.849 8.849 8.674 0.175 RESID 50 (A): N 122.602 122.602 121.832 0.770 RESID 50 (A): HA 3.828 3.828 4.607 -0.779 RESID 50 (A): C 177.534 177.534 175.954 1.580 RESID 50 (A): CA 53.406 53.406 52.145 1.261 RESID 50 (A): CB 20.390 20.390 18.886 1.504 RESID 50 (A): H 8.032 8.032 7.621 0.411 RESID 51 (C): N 114.410 114.410 123.135 -8.725 RESID 51 (C): HA 4.545 4.545 4.804 -0.259 RESID 51 (C): C 174.248 174.248 175.073 -0.825 RESID 51 (C): CA 57.407 57.407 59.379 -1.972 RESID 51 (C): CB 29.813 29.813 30.047 -0.235 RESID 51 (C): H 9.094 9.094 8.409 0.685 RESID 52 (G): N 106.620 106.620 108.524 -1.904 RESID 52 (G): C 170.769 170.769 172.074 -1.305 RESID 52 (G): CA 44.961 44.961 44.628 0.333 RESID 52 (G): H 7.467 7.467 8.428 -0.961 RESID 53 (L): N 117.961 117.961 122.809 -4.848 RESID 53 (L): HA 5.345 5.345 5.541 -0.196 RESID 53 (L): C 175.563 175.563 176.451 -0.888 RESID 53 (L): CA 53.652 53.652 52.360 1.292 RESID 53 (L): CB 48.585 48.585 43.912 4.673 RESID 53 (L): H 8.900 8.900 8.288 0.612 RESID 54 (R): N 119.739 119.739 120.575 -0.836 RESID 54 (R): HA 5.611 5.611 4.501 1.110 RESID 54 (R): C 173.638 173.638 174.564 -0.926 RESID 54 (R): CA 54.447 54.447 54.443 0.004 RESID 54 (R): CB 34.538 34.538 34.351 0.187 RESID 54 (R): H 9.493 9.493 8.247 1.246 RESID 55 (Y): N 115.879 115.879 118.507 -2.628 RESID 55 (Y): HA 4.788 4.788 4.739 0.049 RESID 55 (Y): C 172.417 172.417 174.700 -2.283 RESID 55 (Y): CA 55.993 55.993 57.871 -1.878 RESID 55 (Y): CB 41.100 41.100 40.002 1.098 RESID 55 (Y): H 8.972 8.972 8.406 0.566 RESID 56 (R): N 121.380 121.380 123.882 -2.502 RESID 56 (R): HA 4.283 4.283 4.722 -0.439 RESID 56 (R): C 175.598 175.598 174.025 1.573 RESID 56 (R): CA 55.168 55.168 54.444 0.724 RESID 56 (R): CB 30.753 30.753 32.113 -1.360 RESID 56 (R): H 8.883 8.883 8.681 0.202 RESID 57 (N): N 127.980 127.980 124.761 3.219 RESID 57 (N): HA 4.808 4.808 5.231 -0.423 RESID 57 (N): CA 51.255 51.255 50.342 0.913 RESID 57 (N): CB 39.741 39.741 41.257 -1.516 RESID 57 (N): H 8.428 8.428 8.574 -0.146 RESID 58 (P): HA 4.293 4.293 4.435 -0.142 RESID 58 (P): C 177.241 177.241 176.931 0.310 RESID 58 (P): CA 64.592 64.592 64.784 -0.192 RESID 58 (P): CB 32.288 32.288 31.819 0.469 RESID 59 (V): N 117.104 117.104 111.902 5.202 RESID 59 (V): HA 3.909 3.909 3.979 -0.070 RESID 59 (V): C 177.077 177.077 176.552 0.525 RESID 59 (V): CA 64.722 64.722 64.267 0.455 RESID 59 (V): CB 31.961 31.961 31.209 0.752 RESID 59 (V): H 7.965 7.965 8.085 -0.120 RESID 60 (S): N 113.119 113.119 114.978 -1.859 RESID 60 (S): HA 4.427 4.427 4.382 0.045 RESID 60 (S): C 175.252 175.252 174.690 0.562 RESID 60 (S): CA 58.314 58.314 59.101 -0.787 RESID 60 (S): CB 65.134 65.134 63.413 1.721 RESID 60 (S): H 7.691 7.691 7.677 0.014 RESID 61 (Q): N 115.138 115.138 116.433 -1.295 RESID 61 (Q): HA 3.860 3.860 4.021 -0.161 RESID 61 (Q): C 174.882 174.882 175.182 -0.300 RESID 61 (Q): CA 57.336 57.336 57.093 0.243 RESID 61 (Q): CB 26.000 26.000 26.461 -0.461 RESID 61 (Q): H 8.309 8.309 8.068 0.241 RESID 62 (C): N 116.568 116.568 115.476 1.092 RESID 62 (C): HA 4.532 4.532 4.738 -0.206 RESID 62 (C): C 174.242 174.242 174.275 -0.033 RESID 62 (C): CA 58.084 58.084 56.514 1.570 RESID 62 (C): CB 29.256 29.256 30.692 -1.436 RESID 62 (C): H 7.664 7.664 7.491 0.173 RESID 63 (M): N 122.627 122.627 118.462 4.165 RESID 63 (M): HA 4.095 4.095 4.840 -0.745 RESID 63 (M): C 176.437 176.437 175.480 0.957 RESID 63 (M): CA 54.992 54.992 54.588 0.404 RESID 63 (M): CB 32.828 32.828 33.047 -0.219 RESID 63 (M): H 8.733 8.733 8.307 0.426 RESID 64 (R): N 124.300 124.300 121.258 3.042 RESID 64 (R): HA 4.467 4.467 4.336 0.131 RESID 64 (R): C 174.618 174.618 176.016 -1.398 RESID 64 (R): CA 53.788 53.788 57.416 -3.627 RESID 64 (R): CB 33.535 33.535 31.612 1.923 RESID 64 (R): H 8.995 8.995 8.200 0.795 RESID 65 (G): N 122.716 122.716 106.903 15.813 RESID 65 (G): C 174.589 174.589 173.285 1.304 RESID 65 (G): H 8.474 8.474 8.225 0.249 RESID 66 (V): N 124.050 124.050 120.969 3.081 RESID 66 (V): HA 4.195 4.195 3.538 0.657 RESID 66 (V): C 176.220 176.220 175.359 0.861 RESID 66 (V): CA 62.477 62.477 63.269 -0.792 RESID 66 (V): CB 32.677 32.677 32.291 0.386 RESID 66 (V): H 8.313 8.313 7.733 0.580 RESID 67 (R): N 131.490 131.490 128.072 3.418 RESID 67 (R): HA 4.048 4.048 4.539 -0.491 RESID 67 (R): C 173.497 173.497 174.184 -0.687 RESID 67 (R): CA 58.376 58.376 54.919 3.458 RESID 67 (R): CB 30.932 30.932 31.921 -0.989 RESID 67 (R): H 9.314 9.314 7.858 1.456 RESID 68 (L): N 130.230 130.230 126.528 3.702 RESID 68 (L): HA 5.204 5.204 4.607 0.597 RESID 68 (L): C 175.950 175.950 174.695 1.255 RESID 68 (L): CA 53.814 53.814 54.002 -0.188 RESID 68 (L): CB 44.093 44.093 43.760 0.333 RESID 68 (L): H 8.299 8.299 8.575 -0.276 RESID 69 (V): N 127.090 127.090 127.325 -0.235 RESID 69 (V): HA 4.327 4.327 4.401 -0.074 RESID 69 (V): C 176.155 176.155 175.218 0.937 RESID 69 (V): CA 61.354 61.354 61.215 0.139 RESID 69 (V): CB 35.105 35.105 34.191 0.914 RESID 69 (V): H 9.044 9.044 8.358 0.686 RESID 70 (E): N 128.672 128.672 125.829 2.843 RESID 70 (E): HA 3.916 3.916 4.024 -0.108 RESID 70 (E): C 175.891 175.891 176.470 -0.579 RESID 70 (E): CA 56.830 56.830 57.270 -0.440 RESID 70 (E): CB 27.190 27.190 27.794 -0.604 RESID 70 (E): H 9.646 9.646 9.257 0.389 RESID 71 (G): N 117.967 117.967 101.991 15.976 RESID 71 (G): C 173.327 173.327 174.306 -0.979 RESID 71 (G): CA 46.048 46.048 45.310 0.738 RESID 71 (G): H 8.417 8.417 8.230 0.187 RESID 72 (I): N 123.402 123.402 123.878 -0.476 RESID 72 (I): HA 4.237 4.237 4.283 -0.046 RESID 72 (I): C 174.882 174.882 176.026 -1.144 RESID 72 (I): CA 61.428 61.428 61.739 -0.311 RESID 72 (I): CB 38.851 38.851 37.864 0.987 RESID 72 (I): H 8.124 8.124 7.743 0.381 RESID 73 (L): N 129.380 129.380 130.243 -0.863 RESID 73 (L): HA 5.199 5.199 4.842 0.357 RESID 73 (L): C 175.932 175.932 176.773 -0.841 RESID 73 (L): CA 54.245 54.245 54.100 0.145 RESID 73 (L): CB 41.882 41.882 40.203 1.679 RESID 73 (L): H 9.353 9.353 8.457 0.896 RESID 74 (H): N 120.040 120.040 126.584 -6.544 RESID 74 (H): HA 4.611 4.611 4.767 -0.156 RESID 74 (H): C 172.371 172.371 173.045 -0.674 RESID 74 (H): CA 53.825 53.825 54.437 -0.612 RESID 74 (H): CB 30.851 30.851 32.415 -1.564 RESID 74 (H): H 8.541 8.541 8.922 -0.381 RESID 75 (A): N 125.980 125.980 129.178 -3.198 RESID 75 (A): HA 1.749 1.749 3.780 -2.031 RESID 75 (A): CA 49.937 49.937 48.771 1.166 RESID 75 (A): CB 15.948 15.948 17.657 -1.709 RESID 75 (A): H 8.413 8.413 8.234 0.179 RESID 76 (P): HA 4.282 4.282 4.196 0.086 RESID 76 (P): C 176.185 176.185 176.050 0.135 RESID 76 (P): CA 62.281 62.281 61.931 0.350 RESID 76 (P): CB 32.272 32.272 32.599 -0.327 RESID 77 (D): N 122.297 122.297 116.691 5.606 RESID 77 (D): HA 4.090 4.090 4.395 -0.305 RESID 77 (D): C 176.977 176.977 176.796 0.181 RESID 77 (D): CA 57.504 57.504 55.177 2.327 RESID 77 (D): CB 39.910 39.910 40.556 -0.646 RESID 77 (D): H 8.454 8.454 8.293 0.161 RESID 78 (A): N 118.586 118.586 121.086 -2.500 RESID 78 (A): HA 4.249 4.249 4.367 -0.118 RESID 78 (A): C 177.458 177.458 177.371 0.087 RESID 78 (A): CA 52.724 52.724 52.266 0.458 RESID 78 (A): CB 18.746 18.746 20.024 -1.278 RESID 78 (A): H 8.032 8.032 7.643 0.389 RESID 79 (G): N 107.830 107.830 105.606 2.224 RESID 79 (G): C 172.928 172.928 173.478 -0.550 RESID 79 (G): CA 43.341 43.341 44.283 -0.942 RESID 79 (G): H 7.902 7.902 7.318 0.584 RESID 80 (W): N 119.474 119.474 122.435 -2.961 RESID 80 (W): HA 4.535 4.535 4.846 -0.311 RESID 80 (W): C 180.190 180.190 177.219 2.971 RESID 80 (W): CA 58.670 58.670 58.114 0.556 RESID 80 (W): CB 31.086 31.086 30.461 0.625 RESID 80 (W): H 8.389 8.389 8.416 -0.027 RESID 81 (G): N 103.130 103.130 105.030 -1.900 RESID 81 (G): C 174.110 174.110 172.695 1.415 RESID 81 (G): CA 45.879 45.879 44.694 1.185 RESID 81 (G): H 8.519 8.519 8.400 0.119 RESID 82 (N): N 120.652 120.652 118.269 2.383 RESID 82 (N): HA 5.076 5.076 5.426 -0.350 RESID 82 (N): C 175.211 175.211 174.786 0.425 RESID 82 (N): CA 51.985 51.985 52.283 -0.298 RESID 82 (N): CB 38.657 38.657 38.336 0.321 RESID 82 (N): H 8.800 8.800 8.546 0.254 RESID 83 (L): N 118.129 118.129 115.692 2.437 RESID 83 (L): HA 4.129 4.129 4.818 -0.689 RESID 83 (L): C 174.442 174.442 175.399 -0.957 RESID 83 (L): CA 54.799 54.799 52.825 1.974 RESID 83 (L): CB 41.857 41.857 42.446 -0.589 RESID 83 (L): H 6.883 6.883 7.543 -0.660 RESID 84 (V): N 118.316 118.316 116.923 1.393 RESID 84 (V): HA 4.055 4.055 4.328 -0.273 RESID 84 (V): C 174.630 174.630 174.883 -0.253 RESID 84 (V): CA 62.443 62.443 62.263 0.180 RESID 84 (V): CB 31.958 31.958 32.559 -0.601 RESID 84 (V): H 7.835 7.835 7.819 0.016 RESID 85 (Y): N 128.110 128.110 124.503 3.607 RESID 85 (Y): HA 4.697 4.697 5.497 -0.800 RESID 85 (Y): C 174.313 174.313 174.069 0.244 RESID 85 (Y): CA 58.121 58.121 54.725 3.396 RESID 85 (Y): CB 40.540 40.540 41.218 -0.678 RESID 85 (Y): H 8.886 8.886 9.102 -0.216 RESID 86 (V): N 122.593 122.593 123.502 -0.909 RESID 86 (V): HA 4.755 4.755 3.895 0.860 RESID 86 (V): C 176.531 176.531 175.545 0.986 RESID 86 (V): CA 59.999 59.999 60.443 -0.444 RESID 86 (V): CB 33.419 33.419 32.743 0.676 RESID 86 (V): H 9.473 9.473 7.873 1.600 RESID 87 (V): N 124.298 124.298 126.824 -2.526 RESID 87 (V): HA 3.787 3.787 4.038 -0.251 RESID 87 (V): C 174.735 174.735 175.433 -0.698 RESID 87 (V): CA 63.726 63.726 62.275 1.451 RESID 87 (V): CB 32.723 32.723 31.375 1.348 RESID 87 (V): H 7.864 7.864 8.210 -0.346 RESID 88 (N): N 123.146 123.146 125.349 -2.203 RESID 88 (N): HA 4.774 4.774 4.740 0.034 RESID 88 (N): C 172.900 172.900 174.111 -1.211 RESID 88 (N): CA 51.332 51.332 52.088 -0.756 RESID 88 (N): CB 40.773 40.773 40.368 0.405 RESID 88 (N): H 7.786 7.786 8.154 -0.368 N HA C CA CB H RESID 4 (S): -1.776 -0.114 -0.024 -1.571 -0.604 0.815 RESID 5 (H): 1.021 -0.201 -1.328 -0.121 -0.622 0.166 RESID 6 (H): 2.271 0.135 -0.810 -0.815 -1.148 0.196 RESID 7 (H): 4.832 -0.075 0.275 0.275 -1.767 1.021 RESID 8 (H): 1.802 -0.348 -1.458 0.483 -2.284 0.315 RESID 9 (H): 1.783 0.076 -1.613 -1.522 -1.088 0.562 RESID 10 (H): 1.978 -0.020 -1.653 -1.821 -0.635 1.012 RESID 11 (G): 3.305 ----- 0.502 0.496 ----- 0.430 RESID 12 (S): -0.991 -0.301 -0.367 0.839 -0.488 0.059 RESID 13 (M): -0.055 0.045 0.380 -0.400 -0.264 0.176 RESID 14 (S): 1.617 -0.435 0.099 ----- ----- 0.038 RESID 15 (E): -0.889 -0.431 -0.152 -0.037 -1.684 -0.482 RESID 16 (Y): 4.429 0.159 0.631 0.972 0.333 0.183 RESID 17 (I): -5.460 0.169 0.828 -0.438 0.626 0.856 RESID 18 (R): -6.098 -0.632 0.038 1.347 0.101 0.258 RESID 19 (V): 1.390 -0.259 -0.868 1.085 0.376 0.701 RESID 20 (T): 3.617 0.194 -2.473 -1.994 0.097 0.659 RESID 21 (E): 0.828 0.471 -1.317 -1.962 -1.501 -0.164 RESID 22 (D): 0.044 -0.122 -0.223 -0.135 0.245 0.392 RESID 23 (E): 4.449 -0.123 -0.965 1.104 -0.436 0.731 RESID 24 (N): -2.878 0.112 -0.727 -0.503 0.340 0.464 RESID 25 (D): 0.485 0.195 0.591 -0.878 -2.145 -0.202 RESID 26 (E): 4.509 -0.030 ----- -0.138 -1.412 0.300 RESID 27 (P): ----- 0.181 0.357 -0.645 1.682 ----- RESID 28 (I): -6.227 0.281 -0.077 -0.269 0.501 1.246 RESID 29 (E): -7.559 -0.005 0.333 0.457 -0.603 -0.143 RESID 30 (I): 5.724 0.005 ----- -1.870 -0.267 0.743 RESID 31 (P): ----- -0.268 -0.448 -0.127 0.081 ----- RESID 32 (S): -2.006 -0.055 1.418 -0.311 -0.130 -0.456 RESID 33 (E): -2.707 -0.192 1.531 ----- -0.850 0.501 RESID 34 (D): 2.230 -0.198 -1.533 0.572 -0.564 0.340 RESID 35 (D): -4.417 -0.011 0.150 -2.397 -1.016 -0.836 RESID 36 (G): 1.038 ----- 0.828 0.306 ----- 0.519 RESID 37 (T): -0.605 -0.134 1.913 0.290 0.516 0.149 RESID 38 (V): -2.103 -0.064 0.764 -0.275 0.420 -0.146 RESID 39 (L): -1.349 0.277 1.199 -0.447 -2.405 -0.148 RESID 40 (L): 0.016 -0.008 -0.145 0.649 -0.956 -0.099 RESID 41 (S): -0.729 0.129 0.779 -0.919 -0.960 0.490 RESID 42 (T): 3.381 -0.092 0.275 -0.176 -0.577 -0.029 RESID 43 (V): 0.227 -0.149 1.220 0.383 0.496 -0.103 RESID 44 (T): 3.092 -0.193 0.895 -0.039 0.205 1.449 RESID 45 (A): -2.979 0.038 -0.300 0.268 -0.658 0.077 RESID 46 (Q): -0.941 -0.137 -1.162 -0.539 -1.070 -0.691 RESID 47 (F): -0.453 -0.122 ----- 0.764 0.873 0.840 RESID 48 (P): ----- -0.037 1.075 0.769 -0.544 ----- RESID 49 (G): 0.878 ----- 0.373 -0.149 ----- 0.175 RESID 50 (A): 0.770 -0.779 1.580 1.261 1.504 0.411 RESID 51 (C): -8.725 -0.259 -0.825 -1.972 -0.235 0.685 RESID 52 (G): -1.904 ----- -1.305 0.333 ----- -0.961 RESID 53 (L): -4.848 -0.196 -0.888 1.292 4.673 0.612 RESID 54 (R): -0.836 1.110 -0.926 0.004 0.187 1.246 RESID 55 (Y): -2.628 0.049 -2.283 -1.878 1.098 0.566 RESID 56 (R): -2.502 -0.439 1.573 0.724 -1.360 0.202 RESID 57 (N): 3.219 -0.423 ----- 0.913 -1.516 -0.146 RESID 58 (P): ----- -0.142 0.310 -0.192 0.469 ----- RESID 59 (V): 5.202 -0.070 0.525 0.455 0.752 -0.120 RESID 60 (S): -1.859 0.045 0.562 -0.787 1.721 0.014 RESID 61 (Q): -1.295 -0.161 -0.300 0.243 -0.461 0.241 RESID 62 (C): 1.092 -0.206 -0.033 1.570 -1.436 0.173 RESID 63 (M): 4.165 -0.745 0.957 0.404 -0.219 0.426 RESID 64 (R): 3.042 0.131 -1.398 -3.627 1.923 0.795 RESID 65 (G): 15.813 ----- 1.304 ----- ----- 0.249 RESID 66 (V): 3.081 0.657 0.861 -0.792 0.386 0.580 RESID 67 (R): 3.418 -0.491 -0.687 3.458 -0.989 1.456 RESID 68 (L): 3.702 0.597 1.255 -0.188 0.333 -0.276 RESID 69 (V): -0.235 -0.074 0.937 0.139 0.914 0.686 RESID 70 (E): 2.843 -0.108 -0.579 -0.440 -0.604 0.389 RESID 71 (G): 15.976 ----- -0.979 0.738 ----- 0.187 RESID 72 (I): -0.476 -0.046 -1.144 -0.311 0.987 0.381 RESID 73 (L): -0.863 0.357 -0.841 0.145 1.679 0.896 RESID 74 (H): -6.544 -0.156 -0.674 -0.612 -1.564 -0.381 RESID 75 (A): -3.198 -2.031 ----- 1.166 -1.709 0.179 RESID 76 (P): ----- 0.086 0.135 0.350 -0.327 ----- RESID 77 (D): 5.606 -0.305 0.181 2.327 -0.646 0.161 RESID 78 (A): -2.500 -0.118 0.087 0.458 -1.278 0.389 RESID 79 (G): 2.224 ----- -0.550 -0.942 ----- 0.584 RESID 80 (W): -2.961 -0.311 2.971 0.556 0.625 -0.027 RESID 81 (G): -1.900 ----- 1.415 1.185 ----- 0.119 RESID 82 (N): 2.383 -0.350 0.425 -0.298 0.321 0.254 RESID 83 (L): 2.437 -0.689 -0.957 1.974 -0.589 -0.660 RESID 84 (V): 1.393 -0.273 -0.253 0.180 -0.601 0.016 RESID 85 (Y): 3.607 -0.800 0.244 3.396 -0.678 -0.216 RESID 86 (V): -0.909 0.860 0.986 -0.444 0.676 1.600 RESID 87 (V): -2.526 -0.251 -0.698 1.451 1.348 -0.346 RESID 88 (N): -2.203 0.034 -1.211 -0.756 0.405 -0.368 DATA CS_STAT_INFO N RMS: 4.028 ppm Count: 80 Average Difference: -0.447 +/- 4.028 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 95 Average Difference: 0.067 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 81 Average Difference: 0.020 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 83 Average Difference: -0.030 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 76 Average Difference: 0.184 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 80 Average Difference: -0.280 +/- 0.511 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.301 -0.540 RESID 3 (G): CA 45.130 45.130 44.946 0.184 RESID 4 (S): N 115.011 115.011 117.077 -2.066 RESID 4 (S): HA 4.304 4.304 4.922 -0.618 RESID 4 (S): C 174.600 174.600 174.226 0.374 RESID 4 (S): CA 57.900 57.900 57.543 0.357 RESID 4 (S): CB 63.800 63.800 64.637 -0.837 RESID 4 (S): H 8.185 8.185 8.364 -0.179 RESID 5 (H): N 120.326 120.326 124.674 -4.348 RESID 5 (H): HA 4.602 4.602 4.597 0.005 RESID 5 (H): C 174.200 174.200 175.353 -1.153 RESID 5 (H): CA 55.268 55.268 57.225 -1.958 RESID 5 (H): CB 29.000 29.000 30.631 -1.631 RESID 5 (H): H 8.641 8.641 8.867 -0.226 RESID 6 (H): N 119.478 119.478 116.581 2.897 RESID 6 (H): HA 4.627 4.627 4.725 -0.098 RESID 6 (H): C 174.100 174.100 175.563 -1.463 RESID 6 (H): CA 55.268 55.268 55.189 0.079 RESID 6 (H): CB 29.300 29.300 32.167 -2.867 RESID 6 (H): H 8.555 8.555 8.191 0.364 RESID 7 (H): N 120.507 120.507 117.526 2.981 RESID 7 (H): HA 4.581 4.581 4.260 0.321 RESID 7 (H): C 174.100 174.100 174.618 -0.518 RESID 7 (H): CA 55.268 55.268 57.338 -2.070 RESID 7 (H): CB 29.300 29.300 30.003 -0.703 RESID 7 (H): H 8.777 8.777 8.907 -0.130 RESID 8 (H): N 120.616 120.616 115.525 5.091 RESID 8 (H): HA 4.600 4.600 4.662 -0.062 RESID 8 (H): C 174.200 174.200 173.577 0.623 RESID 8 (H): CA 55.268 55.268 55.227 0.042 RESID 8 (H): CB 29.300 29.300 32.682 -3.382 RESID 8 (H): H 8.777 8.777 7.738 1.039 RESID 9 (H): N 121.131 121.131 120.652 0.479 RESID 9 (H): HA 4.580 4.580 4.623 -0.043 RESID 9 (H): C 173.990 173.990 175.495 -1.505 RESID 9 (H): CA 55.000 55.000 57.359 -2.359 RESID 9 (H): CB 29.400 29.400 29.376 0.024 RESID 9 (H): H 8.785 8.785 8.784 0.001 RESID 10 (H): N 121.437 121.437 124.838 -3.401 RESID 10 (H): HA 4.594 4.594 4.613 -0.019 RESID 10 (H): C 174.577 174.577 175.040 -0.463 RESID 10 (H): CA 55.268 55.268 55.958 -0.690 RESID 10 (H): CB 28.900 28.900 30.758 -1.858 RESID 10 (H): H 8.769 8.769 8.968 -0.199 RESID 11 (G): N 111.579 111.579 106.533 5.046 RESID 11 (G): C 174.184 174.184 172.490 1.694 RESID 11 (G): CA 45.340 45.340 44.455 0.885 RESID 11 (G): H 8.559 8.559 7.647 0.912 RESID 12 (S): N 115.987 115.987 115.996 -0.009 RESID 12 (S): HA 4.407 4.407 4.891 -0.484 RESID 12 (S): C 174.817 174.817 175.384 -0.567 RESID 12 (S): CA 58.529 58.529 57.313 1.216 RESID 12 (S): CB 63.780 63.780 65.437 -1.657 RESID 12 (S): H 8.353 8.353 8.414 -0.061 RESID 13 (M): N 121.805 121.805 121.284 0.521 RESID 13 (M): HA 4.521 4.521 4.450 0.071 RESID 13 (M): C 176.003 176.003 176.404 -0.401 RESID 13 (M): CA 55.503 55.503 56.878 -1.375 RESID 13 (M): CB 32.843 32.843 32.611 0.232 RESID 13 (M): H 8.432 8.432 8.564 -0.132 RESID 14 (S): N 116.515 116.515 115.283 1.232 RESID 14 (S): HA 4.265 4.265 4.308 -0.043 RESID 14 (S): C 174.055 174.055 174.683 -0.628 RESID 14 (S): H 8.205 8.205 7.835 0.370 RESID 15 (E): N 122.455 122.455 120.653 1.802 RESID 15 (E): HA 4.235 4.235 4.675 -0.440 RESID 15 (E): C 174.900 174.900 175.033 -0.133 RESID 15 (E): CA 55.628 55.628 54.900 0.728 RESID 15 (E): CB 30.225 30.225 31.205 -0.980 RESID 15 (E): H 8.292 8.292 8.720 -0.428 RESID 16 (Y): N 118.896 118.896 114.049 4.847 RESID 16 (Y): HA 5.061 5.061 5.142 -0.081 RESID 16 (Y): C 174.935 174.935 174.551 0.384 RESID 16 (Y): CA 56.712 56.712 55.604 1.108 RESID 16 (Y): CB 41.507 41.507 41.232 0.275 RESID 16 (Y): H 7.955 7.955 7.819 0.136 RESID 17 (I): N 115.711 115.711 121.184 -5.473 RESID 17 (I): HA 4.549 4.549 4.394 0.155 RESID 17 (I): C 174.747 174.747 173.838 0.909 RESID 17 (I): CA 59.442 59.442 59.876 -0.434 RESID 17 (I): CB 40.859 40.859 40.232 0.627 RESID 17 (I): H 8.890 8.890 8.035 0.855 RESID 18 (R): N 123.175 123.175 129.199 -6.024 RESID 18 (R): HA 4.880 4.880 5.520 -0.640 RESID 18 (R): C 174.988 174.988 174.953 0.035 RESID 18 (R): CA 55.844 55.844 54.620 1.224 RESID 18 (R): CB 31.730 31.730 31.631 0.099 RESID 18 (R): H 8.636 8.636 8.382 0.254 RESID 19 (V): N 122.554 122.554 120.330 2.224 RESID 19 (V): HA 5.464 5.464 5.729 -0.265 RESID 19 (V): C 173.984 173.984 174.639 -0.655 RESID 19 (V): CA 59.894 59.894 59.006 0.888 RESID 19 (V): CB 35.709 35.709 35.482 0.227 RESID 19 (V): H 8.916 8.916 8.258 0.658 RESID 20 (T): N 118.638 118.638 114.827 3.811 RESID 20 (T): HA 5.081 5.081 4.870 0.211 RESID 20 (T): C 172.312 172.312 174.359 -2.047 RESID 20 (T): CA 57.731 57.731 59.242 -1.511 RESID 20 (T): CB 71.835 71.835 71.010 0.825 RESID 20 (T): H 8.794 8.794 8.115 0.679 RESID 21 (E): N 124.307 124.307 123.847 0.460 RESID 21 (E): HA 4.174 4.174 3.631 0.543 RESID 21 (E): C 175.258 175.258 176.304 -1.046 RESID 21 (E): CA 56.900 56.900 58.878 -1.978 RESID 21 (E): CB 28.952 28.952 30.207 -1.255 RESID 21 (E): H 8.792 8.792 9.015 -0.223 RESID 22 (D): N 117.282 117.282 117.049 0.233 RESID 22 (D): HA 4.604 4.604 4.765 -0.161 RESID 22 (D): C 175.387 175.387 176.406 -1.019 RESID 22 (D): CA 53.465 53.465 53.414 0.051 RESID 22 (D): CB 42.875 42.875 43.462 -0.587 RESID 22 (D): H 7.932 7.932 7.519 0.413 RESID 23 (E): N 123.785 123.785 119.467 4.318 RESID 23 (E): HA 3.938 3.938 4.063 -0.125 RESID 23 (E): C 176.062 176.062 177.548 -1.486 RESID 23 (E): CA 59.442 59.442 58.860 0.582 RESID 23 (E): CB 29.436 29.436 29.776 -0.340 RESID 23 (E): H 9.232 9.232 8.648 0.584 RESID 24 (N): N 115.807 115.807 117.803 -1.996 RESID 24 (N): HA 4.688 4.688 4.598 0.090 RESID 24 (N): C 174.636 174.636 175.055 -0.419 RESID 24 (N): CA 53.898 53.898 54.099 -0.201 RESID 24 (N): CB 38.903 38.903 38.505 0.398 RESID 24 (N): H 8.694 8.694 8.092 0.602 RESID 25 (D): N 119.629 119.629 118.982 0.647 RESID 25 (D): HA 4.955 4.955 4.702 0.253 RESID 25 (D): C 175.269 175.269 175.853 -0.584 RESID 25 (D): CA 52.190 52.190 53.163 -0.973 RESID 25 (D): CB 40.792 40.792 42.169 -1.377 RESID 25 (D): H 7.987 7.987 8.092 -0.105 RESID 26 (E): N 123.692 123.692 124.784 -1.092 RESID 26 (E): HA 4.522 4.522 4.349 0.173 RESID 26 (E): CA 54.120 54.120 54.975 -0.855 RESID 26 (E): CB 28.899 28.899 29.203 -0.305 RESID 26 (E): H 8.718 8.718 8.602 0.116 RESID 27 (P): HA 4.729 4.729 4.540 0.189 RESID 27 (P): C 176.126 176.126 175.837 0.289 RESID 27 (P): CA 62.351 62.351 62.604 -0.253 RESID 27 (P): CB 33.519 33.519 31.602 1.917 RESID 28 (I): N 118.646 118.646 125.983 -7.337 RESID 28 (I): HA 4.474 4.474 4.202 0.272 RESID 28 (I): C 175.181 175.181 174.514 0.667 RESID 28 (I): CA 59.448 59.448 59.771 -0.323 RESID 28 (I): CB 40.626 40.626 40.309 0.317 RESID 28 (I): H 9.244 9.244 8.012 1.232 RESID 29 (E): N 120.763 120.763 128.173 -7.410 RESID 29 (E): HA 4.905 4.905 4.986 -0.081 RESID 29 (E): C 175.739 175.739 175.373 0.366 RESID 29 (E): CA 55.288 55.288 54.583 0.705 RESID 29 (E): CB 29.040 29.040 29.766 -0.726 RESID 29 (E): H 8.220 8.220 8.329 -0.109 RESID 30 (I): N 124.950 124.950 119.253 5.697 RESID 30 (I): HA 4.746 4.746 4.732 0.014 RESID 30 (I): CA 55.714 55.714 57.575 -1.861 RESID 30 (I): CB 38.853 38.853 39.127 -0.274 RESID 30 (I): H 9.307 9.307 8.546 0.761 RESID 31 (P): HA 4.383 4.383 4.648 -0.265 RESID 31 (P): C 175.768 175.768 176.310 -0.542 RESID 31 (P): CA 62.782 62.782 62.893 -0.111 RESID 31 (P): CB 32.367 32.367 32.079 0.288 RESID 32 (S): N 114.522 114.522 116.933 -2.411 RESID 32 (S): HA 4.567 4.567 4.764 -0.197 RESID 32 (S): C 175.170 175.170 173.871 1.299 RESID 32 (S): CA 56.211 56.211 56.305 -0.094 RESID 32 (S): CB 65.701 65.701 66.115 -0.414 RESID 32 (S): H 7.835 7.835 8.246 -0.411 RESID 33 (E): N 118.001 118.001 120.425 -2.424 RESID 33 (E): HA 4.293 4.293 4.213 0.080 RESID 33 (E): C 178.843 178.843 176.718 2.125 RESID 33 (E): CB 30.593 30.593 31.000 -0.407 RESID 33 (E): H 9.229 9.229 8.420 0.809 RESID 34 (D): N 122.097 122.097 119.670 2.427 RESID 34 (D): HA 4.272 4.272 4.471 -0.199 RESID 34 (D): C 175.680 175.680 177.913 -2.233 RESID 34 (D): CA 56.962 56.962 57.063 -0.101 RESID 34 (D): CB 40.086 40.086 40.890 -0.804 RESID 34 (D): H 9.067 9.067 8.700 0.367 RESID 35 (D): N 115.678 115.678 117.664 -1.986 RESID 35 (D): HA 4.495 4.495 4.459 0.036 RESID 35 (D): C 177.470 177.470 177.248 0.222 RESID 35 (D): CA 52.916 52.916 55.791 -2.876 RESID 35 (D): CB 39.813 39.813 40.429 -0.616 RESID 35 (D): H 7.701 7.701 8.503 -0.802 RESID 36 (G): N 107.781 107.781 106.293 1.488 RESID 36 (G): C 175.387 175.387 174.121 1.266 RESID 36 (G): CA 45.526 45.526 45.434 0.092 RESID 36 (G): H 8.211 8.211 7.620 0.591 RESID 37 (T): N 113.224 113.224 113.229 -0.005 RESID 37 (T): HA 4.787 4.787 4.940 -0.153 RESID 37 (T): C 175.874 175.874 173.705 2.169 RESID 37 (T): CA 61.569 61.569 60.703 0.866 RESID 37 (T): CB 71.292 71.292 71.007 0.285 RESID 37 (T): H 7.890 7.890 7.642 0.248 RESID 38 (V): N 117.698 117.698 119.147 -1.449 RESID 38 (V): HA 4.347 4.347 4.377 -0.030 RESID 38 (V): C 175.187 175.187 174.328 0.859 RESID 38 (V): CA 61.037 61.037 61.189 -0.152 RESID 38 (V): CB 35.474 35.474 35.454 0.020 RESID 38 (V): H 8.382 8.382 8.399 -0.017 RESID 39 (L): N 126.182 126.182 127.113 -0.931 RESID 39 (L): HA 4.499 4.499 4.272 0.227 RESID 39 (L): C 178.655 178.655 177.434 1.221 RESID 39 (L): CA 54.994 54.994 55.441 -0.447 RESID 39 (L): CB 40.660 40.660 43.366 -2.706 RESID 39 (L): H 8.516 8.516 8.633 -0.117 RESID 40 (L): N 125.652 125.652 125.553 0.099 RESID 40 (L): HA 3.973 3.973 4.096 -0.123 RESID 40 (L): C 178.620 178.620 178.732 -0.112 RESID 40 (L): CA 58.256 58.256 57.795 0.461 RESID 40 (L): CB 40.998 40.998 41.290 -0.292 RESID 40 (L): H 8.666 8.666 8.749 -0.083 RESID 41 (S): N 112.797 112.797 113.609 -0.812 RESID 41 (S): HA 4.359 4.359 4.211 0.148 RESID 41 (S): C 176.760 176.760 176.462 0.298 RESID 41 (S): CA 60.390 60.390 61.595 -1.205 RESID 41 (S): CB 62.032 62.032 63.086 -1.054 RESID 41 (S): H 8.758 8.758 8.367 0.391 RESID 42 (T): N 121.066 121.066 118.630 2.436 RESID 42 (T): HA 3.993 3.993 4.003 -0.010 RESID 42 (T): C 176.226 176.226 176.095 0.131 RESID 42 (T): CA 65.206 65.206 65.726 -0.520 RESID 42 (T): CB 67.912 67.912 68.796 -0.884 RESID 42 (T): H 7.461 7.461 7.432 0.029 RESID 43 (V): N 120.996 120.996 121.145 -0.149 RESID 43 (V): HA 3.594 3.594 3.726 -0.132 RESID 43 (V): C 178.796 178.796 177.564 1.232 RESID 43 (V): CA 66.808 66.808 66.267 0.541 RESID 43 (V): CB 31.840 31.840 31.374 0.466 RESID 43 (V): H 7.288 7.288 7.437 -0.149 RESID 44 (T): N 113.305 113.305 111.525 1.780 RESID 44 (T): HA 4.202 4.202 4.326 -0.124 RESID 44 (T): C 176.337 176.337 175.358 0.979 RESID 44 (T): CA 64.358 64.358 64.528 -0.170 RESID 44 (T): CB 68.969 68.969 68.732 0.237 RESID 44 (T): H 9.189 9.189 7.665 1.524 RESID 45 (A): N 121.618 121.618 124.258 -2.640 RESID 45 (A): HA 4.049 4.049 4.014 0.035 RESID 45 (A): C 178.685 178.685 178.711 -0.026 RESID 45 (A): CA 54.626 54.626 54.393 0.233 RESID 45 (A): CB 18.277 18.277 18.671 -0.394 RESID 45 (A): H 7.274 7.274 7.178 0.096 RESID 46 (Q): N 112.595 112.595 114.570 -1.975 RESID 46 (Q): HA 4.130 4.130 4.234 -0.104 RESID 46 (Q): C 174.823 174.823 175.362 -0.539 RESID 46 (Q): CA 55.250 55.250 55.652 -0.402 RESID 46 (Q): CB 29.920 29.920 30.141 -0.221 RESID 46 (Q): H 6.860 6.860 7.614 -0.754 RESID 47 (F): N 118.197 118.197 118.614 -0.417 RESID 47 (F): HA 4.965 4.965 4.972 -0.007 RESID 47 (F): CA 54.741 54.741 53.725 1.016 RESID 47 (F): CB 39.614 39.614 39.352 0.262 RESID 47 (F): H 8.344 8.344 7.570 0.774 RESID 48 (P): HA 4.440 4.440 4.426 0.014 RESID 48 (P): C 178.626 178.626 177.769 0.857 RESID 48 (P): CA 64.340 64.340 63.639 0.701 RESID 48 (P): CB 31.446 31.446 31.894 -0.448 RESID 49 (G): N 111.697 111.697 111.023 0.674 RESID 49 (G): C 174.307 174.307 173.778 0.529 RESID 49 (G): CA 44.761 44.761 44.645 0.116 RESID 49 (G): H 8.849 8.849 8.693 0.156 RESID 50 (A): N 122.602 122.602 122.345 0.257 RESID 50 (A): HA 3.828 3.828 4.061 -0.233 RESID 50 (A): C 177.534 177.534 176.136 1.398 RESID 50 (A): CA 53.406 53.406 52.178 1.228 RESID 50 (A): CB 20.390 20.390 18.710 1.680 RESID 50 (A): H 8.032 8.032 7.344 0.688 RESID 51 (C): N 114.410 114.410 123.100 -8.690 RESID 51 (C): HA 4.545 4.545 4.592 -0.047 RESID 51 (C): C 174.248 174.248 174.883 -0.635 RESID 51 (C): CA 57.407 57.407 58.951 -1.544 RESID 51 (C): CB 29.813 29.813 29.576 0.237 RESID 51 (C): H 9.094 9.094 8.625 0.469 RESID 52 (G): N 106.620 106.620 108.394 -1.774 RESID 52 (G): C 170.769 170.769 172.256 -1.487 RESID 52 (G): CA 44.961 44.961 44.568 0.393 RESID 52 (G): H 7.467 7.467 7.990 -0.523 RESID 53 (L): N 117.961 117.961 122.926 -4.965 RESID 53 (L): HA 5.345 5.345 5.485 -0.140 RESID 53 (L): C 175.563 175.563 176.391 -0.828 RESID 53 (L): CA 53.652 53.652 52.503 1.149 RESID 53 (L): CB 48.585 48.585 43.825 4.760 RESID 53 (L): H 8.900 8.900 8.353 0.547 RESID 54 (R): N 119.739 119.739 120.764 -1.025 RESID 54 (R): HA 5.611 5.611 4.734 0.877 RESID 54 (R): C 173.638 173.638 174.976 -1.338 RESID 54 (R): CA 54.447 54.447 54.186 0.261 RESID 54 (R): CB 34.538 34.538 34.152 0.386 RESID 54 (R): H 9.493 9.493 8.425 1.068 RESID 55 (Y): N 115.879 115.879 118.477 -2.598 RESID 55 (Y): HA 4.788 4.788 4.744 0.044 RESID 55 (Y): C 172.417 172.417 174.662 -2.245 RESID 55 (Y): CA 55.993 55.993 57.963 -1.970 RESID 55 (Y): CB 41.100 41.100 40.029 1.071 RESID 55 (Y): H 8.972 8.972 8.441 0.531 RESID 56 (R): N 121.380 121.380 124.022 -2.642 RESID 56 (R): HA 4.283 4.283 4.742 -0.459 RESID 56 (R): C 175.598 175.598 174.057 1.541 RESID 56 (R): CA 55.168 55.168 54.474 0.694 RESID 56 (R): CB 30.753 30.753 32.210 -1.457 RESID 56 (R): H 8.883 8.883 8.745 0.138 RESID 57 (N): N 127.980 127.980 124.895 3.085 RESID 57 (N): HA 4.808 4.808 5.248 -0.440 RESID 57 (N): CA 51.255 51.255 50.282 0.973 RESID 57 (N): CB 39.741 39.741 41.182 -1.441 RESID 57 (N): H 8.428 8.428 8.628 -0.200 RESID 58 (P): HA 4.293 4.293 4.471 -0.178 RESID 58 (P): C 177.241 177.241 176.823 0.418 RESID 58 (P): CA 64.592 64.592 64.835 -0.243 RESID 58 (P): CB 32.288 32.288 31.871 0.417 RESID 59 (V): N 117.104 117.104 113.600 3.504 RESID 59 (V): HA 3.909 3.909 3.934 -0.025 RESID 59 (V): C 177.077 177.077 176.936 0.141 RESID 59 (V): CA 64.722 64.722 65.011 -0.289 RESID 59 (V): CB 31.961 31.961 31.666 0.295 RESID 59 (V): H 7.965 7.965 8.007 -0.042 RESID 60 (S): N 113.119 113.119 114.908 -1.789 RESID 60 (S): HA 4.427 4.427 4.348 0.079 RESID 60 (S): C 175.252 175.252 174.692 0.560 RESID 60 (S): CA 58.314 58.314 58.383 -0.069 RESID 60 (S): CB 65.134 65.134 63.281 1.853 RESID 60 (S): H 7.691 7.691 7.505 0.186 RESID 61 (Q): N 115.138 115.138 117.267 -2.129 RESID 61 (Q): HA 3.860 3.860 3.949 -0.089 RESID 61 (Q): C 174.882 174.882 175.144 -0.262 RESID 61 (Q): CA 57.336 57.336 57.120 0.216 RESID 61 (Q): CB 26.000 26.000 25.973 0.027 RESID 61 (Q): H 8.309 8.309 8.254 0.055 RESID 62 (C): N 116.568 116.568 118.293 -1.725 RESID 62 (C): HA 4.532 4.532 4.436 0.096 RESID 62 (C): C 174.242 174.242 174.797 -0.555 RESID 62 (C): CA 58.084 58.084 58.770 -0.686 RESID 62 (C): CB 29.256 29.256 29.354 -0.097 RESID 62 (C): H 7.664 7.664 7.920 -0.256 RESID 63 (M): N 122.627 122.627 123.174 -0.547 RESID 63 (M): HA 4.095 4.095 4.762 -0.667 RESID 63 (M): C 176.437 176.437 175.316 1.121 RESID 63 (M): CA 54.992 54.992 54.231 0.761 RESID 63 (M): CB 32.828 32.828 31.759 1.069 RESID 63 (M): H 8.733 8.733 8.394 0.339 RESID 64 (R): N 124.300 124.300 121.078 3.222 RESID 64 (R): HA 4.467 4.467 4.346 0.121 RESID 64 (R): C 174.618 174.618 175.547 -0.929 RESID 64 (R): CA 53.788 53.788 56.826 -3.038 RESID 64 (R): CB 33.535 33.535 31.474 2.062 RESID 64 (R): H 8.995 8.995 7.766 1.229 RESID 65 (G): N 122.716 122.716 105.998 16.718 RESID 65 (G): C 174.589 174.589 173.563 1.026 RESID 65 (G): H 8.474 8.474 8.429 0.045 RESID 66 (V): N 124.050 124.050 122.226 1.824 RESID 66 (V): HA 4.195 4.195 3.536 0.659 RESID 66 (V): C 176.220 176.220 175.538 0.682 RESID 66 (V): CA 62.477 62.477 63.452 -0.975 RESID 66 (V): CB 32.677 32.677 32.144 0.533 RESID 66 (V): H 8.313 8.313 7.697 0.616 RESID 67 (R): N 131.490 131.490 128.113 3.377 RESID 67 (R): HA 4.048 4.048 4.468 -0.420 RESID 67 (R): C 173.497 173.497 174.427 -0.930 RESID 67 (R): CA 58.376 58.376 54.968 3.408 RESID 67 (R): CB 30.932 30.932 31.742 -0.810 RESID 67 (R): H 9.314 9.314 7.886 1.428 RESID 68 (L): N 130.230 130.230 126.907 3.323 RESID 68 (L): HA 5.204 5.204 4.615 0.589 RESID 68 (L): C 175.950 175.950 174.746 1.204 RESID 68 (L): CA 53.814 53.814 53.995 -0.181 RESID 68 (L): CB 44.093 44.093 43.604 0.489 RESID 68 (L): H 8.299 8.299 8.585 -0.286 RESID 69 (V): N 127.090 127.090 127.423 -0.333 RESID 69 (V): HA 4.327 4.327 4.414 -0.087 RESID 69 (V): C 176.155 176.155 175.245 0.910 RESID 69 (V): CA 61.354 61.354 61.033 0.321 RESID 69 (V): CB 35.105 35.105 34.036 1.069 RESID 69 (V): H 9.044 9.044 8.428 0.616 RESID 70 (E): N 128.672 128.672 126.030 2.642 RESID 70 (E): HA 3.916 3.916 4.011 -0.095 RESID 70 (E): C 175.891 175.891 176.418 -0.527 RESID 70 (E): CA 56.830 56.830 57.360 -0.530 RESID 70 (E): CB 27.190 27.190 27.802 -0.612 RESID 70 (E): H 9.646 9.646 9.290 0.356 RESID 71 (G): N 117.967 117.967 101.861 16.106 RESID 71 (G): C 173.327 173.327 173.870 -0.543 RESID 71 (G): CA 46.048 46.048 45.356 0.692 RESID 71 (G): H 8.417 8.417 8.208 0.209 RESID 72 (I): N 123.402 123.402 123.730 -0.328 RESID 72 (I): HA 4.237 4.237 4.354 -0.117 RESID 72 (I): C 174.882 174.882 176.057 -1.175 RESID 72 (I): CA 61.428 61.428 61.907 -0.479 RESID 72 (I): CB 38.851 38.851 37.681 1.170 RESID 72 (I): H 8.124 8.124 7.693 0.431 RESID 73 (L): N 129.380 129.380 130.305 -0.925 RESID 73 (L): HA 5.199 5.199 4.862 0.337 RESID 73 (L): C 175.932 175.932 176.911 -0.979 RESID 73 (L): CA 54.245 54.245 53.970 0.275 RESID 73 (L): CB 41.882 41.882 40.018 1.864 RESID 73 (L): H 9.353 9.353 8.629 0.725 RESID 74 (H): N 120.040 120.040 126.907 -6.867 RESID 74 (H): HA 4.611 4.611 4.728 -0.117 RESID 74 (H): C 172.371 172.371 173.096 -0.725 RESID 74 (H): CA 53.825 53.825 54.684 -0.859 RESID 74 (H): CB 30.851 30.851 32.222 -1.371 RESID 74 (H): H 8.541 8.541 8.889 -0.348 RESID 75 (A): N 125.980 125.980 129.226 -3.246 RESID 75 (A): HA 1.749 1.749 3.818 -2.069 RESID 75 (A): CA 49.937 49.937 48.733 1.204 RESID 75 (A): CB 15.948 15.948 17.770 -1.822 RESID 75 (A): H 8.413 8.413 8.249 0.164 RESID 76 (P): HA 4.282 4.282 4.194 0.088 RESID 76 (P): C 176.185 176.185 176.041 0.144 RESID 76 (P): CA 62.281 62.281 61.874 0.407 RESID 76 (P): CB 32.272 32.272 32.535 -0.263 RESID 77 (D): N 122.297 122.297 116.767 5.530 RESID 77 (D): HA 4.090 4.090 4.397 -0.307 RESID 77 (D): C 176.977 176.977 176.861 0.116 RESID 77 (D): CA 57.504 57.504 55.140 2.364 RESID 77 (D): CB 39.910 39.910 40.514 -0.604 RESID 77 (D): H 8.454 8.454 8.294 0.160 RESID 78 (A): N 118.586 118.586 120.998 -2.412 RESID 78 (A): HA 4.249 4.249 4.361 -0.112 RESID 78 (A): C 177.458 177.458 177.450 0.008 RESID 78 (A): CA 52.724 52.724 52.288 0.435 RESID 78 (A): CB 18.746 18.746 20.032 -1.286 RESID 78 (A): H 8.032 8.032 7.634 0.398 RESID 79 (G): N 107.830 107.830 105.604 2.226 RESID 79 (G): C 172.928 172.928 173.380 -0.452 RESID 79 (G): CA 43.341 43.341 44.281 -0.940 RESID 79 (G): H 7.902 7.902 7.319 0.583 RESID 80 (W): N 119.474 119.474 122.399 -2.925 RESID 80 (W): HA 4.535 4.535 4.884 -0.349 RESID 80 (W): C 180.190 180.190 177.184 3.006 RESID 80 (W): CA 58.670 58.670 57.920 0.750 RESID 80 (W): CB 31.086 31.086 30.558 0.528 RESID 80 (W): H 8.389 8.389 8.402 -0.013 RESID 81 (G): N 103.130 103.130 104.975 -1.845 RESID 81 (G): C 174.110 174.110 172.633 1.477 RESID 81 (G): CA 45.879 45.879 44.774 1.105 RESID 81 (G): H 8.519 8.519 8.306 0.213 RESID 82 (N): N 120.652 120.652 119.527 1.125 RESID 82 (N): HA 5.076 5.076 5.424 -0.348 RESID 82 (N): C 175.211 175.211 174.980 0.231 RESID 82 (N): CA 51.985 51.985 52.333 -0.348 RESID 82 (N): CB 38.657 38.657 39.014 -0.357 RESID 82 (N): H 8.800 8.800 8.585 0.215 RESID 83 (L): N 118.129 118.129 115.679 2.450 RESID 83 (L): HA 4.129 4.129 4.827 -0.698 RESID 83 (L): C 174.442 174.442 175.359 -0.917 RESID 83 (L): CA 54.799 54.799 52.919 1.879 RESID 83 (L): CB 41.857 41.857 42.666 -0.809 RESID 83 (L): H 6.883 6.883 7.587 -0.704 RESID 84 (V): N 118.316 118.316 117.152 1.164 RESID 84 (V): HA 4.055 4.055 4.276 -0.221 RESID 84 (V): C 174.630 174.630 174.923 -0.293 RESID 84 (V): CA 62.443 62.443 61.959 0.484 RESID 84 (V): CB 31.958 31.958 32.668 -0.710 RESID 84 (V): H 7.835 7.835 7.760 0.075 RESID 85 (Y): N 128.110 128.110 123.839 4.271 RESID 85 (Y): HA 4.697 4.697 5.449 -0.752 RESID 85 (Y): C 174.313 174.313 173.818 0.495 RESID 85 (Y): CA 58.121 58.121 54.679 3.442 RESID 85 (Y): CB 40.540 40.540 41.304 -0.764 RESID 85 (Y): H 8.886 8.886 9.029 -0.143 RESID 86 (V): N 122.593 122.593 122.904 -0.311 RESID 86 (V): HA 4.755 4.755 4.028 0.727 RESID 86 (V): C 176.531 176.531 175.969 0.562 RESID 86 (V): CA 59.999 59.999 60.829 -0.830 RESID 86 (V): CB 33.419 33.419 33.291 0.128 RESID 86 (V): H 9.473 9.473 7.795 1.678 RESID 87 (V): N 124.298 124.298 127.713 -3.415 RESID 87 (V): HA 3.787 3.787 4.079 -0.292 RESID 87 (V): C 174.735 174.735 175.547 -0.812 RESID 87 (V): CA 63.726 63.726 63.119 0.607 RESID 87 (V): CB 32.723 32.723 32.380 0.343 RESID 87 (V): H 7.864 7.864 8.387 -0.523 RESID 88 (N): N 123.146 123.146 126.252 -3.106 RESID 88 (N): HA 4.774 4.774 5.117 -0.343 RESID 88 (N): C 172.900 172.900 173.434 -0.534 RESID 88 (N): CA 51.332 51.332 52.973 -1.641 RESID 88 (N): CB 40.773 40.773 39.912 0.861 RESID 88 (N): H 7.786 7.786 8.441 -0.655 N HA C CA CB H RESID 4 (S): -2.066 -0.618 0.374 0.357 -0.837 -0.179 RESID 5 (H): -4.348 0.005 -1.153 -1.958 -1.631 -0.226 RESID 6 (H): 2.897 -0.098 -1.463 0.079 -2.867 0.364 RESID 7 (H): 2.981 0.321 -0.518 -2.070 -0.703 -0.130 RESID 8 (H): 5.091 -0.062 0.623 0.042 -3.382 1.039 RESID 9 (H): 0.479 -0.043 -1.505 -2.359 0.024 0.001 RESID 10 (H): -3.401 -0.019 -0.463 -0.690 -1.858 -0.199 RESID 11 (G): 5.046 ----- 1.694 0.885 ----- 0.912 RESID 12 (S): -0.009 -0.484 -0.567 1.216 -1.657 -0.061 RESID 13 (M): 0.521 0.071 -0.401 -1.375 0.232 -0.132 RESID 14 (S): 1.232 -0.043 -0.628 ----- ----- 0.370 RESID 15 (E): 1.802 -0.440 -0.133 0.728 -0.980 -0.428 RESID 16 (Y): 4.847 -0.081 0.384 1.108 0.275 0.136 RESID 17 (I): -5.473 0.155 0.909 -0.434 0.627 0.855 RESID 18 (R): -6.024 -0.640 0.035 1.224 0.099 0.254 RESID 19 (V): 2.224 -0.265 -0.655 0.888 0.227 0.658 RESID 20 (T): 3.811 0.211 -2.047 -1.511 0.825 0.679 RESID 21 (E): 0.460 0.543 -1.046 -1.978 -1.255 -0.223 RESID 22 (D): 0.233 -0.161 -1.019 0.051 -0.587 0.413 RESID 23 (E): 4.318 -0.125 -1.486 0.582 -0.340 0.584 RESID 24 (N): -1.996 0.090 -0.419 -0.201 0.398 0.602 RESID 25 (D): 0.647 0.253 -0.584 -0.973 -1.377 -0.105 RESID 26 (E): -1.092 0.173 ----- -0.855 -0.305 0.116 RESID 27 (P): ----- 0.189 0.289 -0.253 1.917 ----- RESID 28 (I): -7.337 0.272 0.667 -0.323 0.317 1.232 RESID 29 (E): -7.410 -0.081 0.366 0.705 -0.726 -0.109 RESID 30 (I): 5.697 0.014 ----- -1.861 -0.274 0.761 RESID 31 (P): ----- -0.265 -0.542 -0.111 0.288 ----- RESID 32 (S): -2.411 -0.197 1.299 -0.094 -0.414 -0.411 RESID 33 (E): -2.424 0.080 2.125 ----- -0.407 0.809 RESID 34 (D): 2.427 -0.199 -2.233 -0.101 -0.804 0.367 RESID 35 (D): -1.986 0.036 0.222 -2.876 -0.616 -0.802 RESID 36 (G): 1.488 ----- 1.266 0.092 ----- 0.591 RESID 37 (T): -0.005 -0.153 2.169 0.866 0.285 0.248 RESID 38 (V): -1.449 -0.030 0.859 -0.152 0.020 -0.017 RESID 39 (L): -0.931 0.227 1.221 -0.447 -2.706 -0.117 RESID 40 (L): 0.099 -0.123 -0.112 0.461 -0.292 -0.083 RESID 41 (S): -0.812 0.148 0.298 -1.205 -1.054 0.391 RESID 42 (T): 2.436 -0.010 0.131 -0.520 -0.884 0.029 RESID 43 (V): -0.149 -0.132 1.232 0.541 0.466 -0.149 RESID 44 (T): 1.780 -0.124 0.979 -0.170 0.237 1.524 RESID 45 (A): -2.640 0.035 -0.026 0.233 -0.394 0.096 RESID 46 (Q): -1.975 -0.104 -0.539 -0.402 -0.221 -0.754 RESID 47 (F): -0.417 -0.007 ----- 1.016 0.262 0.774 RESID 48 (P): ----- 0.014 0.857 0.701 -0.448 ----- RESID 49 (G): 0.674 ----- 0.529 0.116 ----- 0.156 RESID 50 (A): 0.257 -0.233 1.398 1.228 1.680 0.688 RESID 51 (C): -8.690 -0.047 -0.635 -1.544 0.237 0.469 RESID 52 (G): -1.774 ----- -1.487 0.393 ----- -0.523 RESID 53 (L): -4.965 -0.140 -0.828 1.149 4.760 0.547 RESID 54 (R): -1.025 0.877 -1.338 0.261 0.386 1.068 RESID 55 (Y): -2.598 0.044 -2.245 -1.970 1.071 0.531 RESID 56 (R): -2.642 -0.459 1.541 0.694 -1.457 0.138 RESID 57 (N): 3.085 -0.440 ----- 0.973 -1.441 -0.200 RESID 58 (P): ----- -0.178 0.418 -0.243 0.417 ----- RESID 59 (V): 3.504 -0.025 0.141 -0.289 0.295 -0.042 RESID 60 (S): -1.789 0.079 0.560 -0.069 1.853 0.186 RESID 61 (Q): -2.129 -0.089 -0.262 0.216 0.027 0.055 RESID 62 (C): -1.725 0.096 -0.555 -0.686 -0.097 -0.256 RESID 63 (M): -0.547 -0.667 1.121 0.761 1.069 0.339 RESID 64 (R): 3.222 0.121 -0.929 -3.038 2.062 1.229 RESID 65 (G): 16.718 ----- 1.026 ----- ----- 0.045 RESID 66 (V): 1.824 0.659 0.682 -0.975 0.533 0.616 RESID 67 (R): 3.377 -0.420 -0.930 3.408 -0.810 1.428 RESID 68 (L): 3.323 0.589 1.204 -0.181 0.489 -0.286 RESID 69 (V): -0.333 -0.087 0.910 0.321 1.069 0.616 RESID 70 (E): 2.642 -0.095 -0.527 -0.530 -0.612 0.356 RESID 71 (G): 16.106 ----- -0.543 0.692 ----- 0.209 RESID 72 (I): -0.328 -0.117 -1.175 -0.479 1.170 0.431 RESID 73 (L): -0.925 0.337 -0.979 0.275 1.864 0.725 RESID 74 (H): -6.867 -0.117 -0.725 -0.859 -1.371 -0.348 RESID 75 (A): -3.246 -2.069 ----- 1.204 -1.822 0.164 RESID 76 (P): ----- 0.088 0.144 0.407 -0.263 ----- RESID 77 (D): 5.530 -0.307 0.116 2.364 -0.604 0.160 RESID 78 (A): -2.412 -0.112 0.008 0.435 -1.286 0.398 RESID 79 (G): 2.226 ----- -0.452 -0.940 ----- 0.583 RESID 80 (W): -2.925 -0.349 3.006 0.750 0.528 -0.013 RESID 81 (G): -1.845 ----- 1.477 1.105 ----- 0.213 RESID 82 (N): 1.125 -0.348 0.231 -0.348 -0.357 0.215 RESID 83 (L): 2.450 -0.698 -0.917 1.879 -0.809 -0.704 RESID 84 (V): 1.164 -0.221 -0.293 0.484 -0.710 0.075 RESID 85 (Y): 4.271 -0.752 0.495 3.442 -0.764 -0.143 RESID 86 (V): -0.311 0.727 0.562 -0.830 0.128 1.678 RESID 87 (V): -3.415 -0.292 -0.812 0.607 0.343 -0.523 RESID 88 (N): -3.106 -0.343 -0.534 -1.641 0.861 -0.655 DATA CS_STAT_INFO N RMS: 4.070 ppm Count: 80 Average Difference: -0.176 +/- 4.091 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 95 Average Difference: 0.057 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 81 Average Difference: 0.008 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 83 Average Difference: 0.029 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 76 Average Difference: 0.159 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 80 Average Difference: -0.241 +/- 0.521 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 173.468 0.293 RESID 3 (G): CA 45.130 45.130 44.626 0.504 RESID 4 (S): N 115.011 115.011 118.265 -3.254 RESID 4 (S): HA 4.304 4.304 4.747 -0.443 RESID 4 (S): C 174.600 174.600 174.812 -0.212 RESID 4 (S): CA 57.900 57.900 57.693 0.207 RESID 4 (S): CB 63.800 63.800 63.607 0.193 RESID 4 (S): H 8.185 8.185 8.399 -0.214 RESID 5 (H): N 120.326 120.326 127.261 -6.935 RESID 5 (H): HA 4.602 4.602 4.364 0.238 RESID 5 (H): C 174.200 174.200 175.496 -1.296 RESID 5 (H): CA 55.268 55.268 57.615 -2.347 RESID 5 (H): CB 29.000 29.000 30.169 -1.169 RESID 5 (H): H 8.641 8.641 8.994 -0.353 RESID 6 (H): N 119.478 119.478 114.255 5.223 RESID 6 (H): HA 4.627 4.627 4.380 0.247 RESID 6 (H): C 174.100 174.100 174.088 0.012 RESID 6 (H): CA 55.268 55.268 54.663 0.606 RESID 6 (H): CB 29.300 29.300 30.865 -1.565 RESID 6 (H): H 8.555 8.555 8.396 0.159 RESID 7 (H): N 120.507 120.507 117.984 2.523 RESID 7 (H): HA 4.581 4.581 4.623 -0.042 RESID 7 (H): C 174.100 174.100 175.292 -1.192 RESID 7 (H): CA 55.268 55.268 55.367 -0.098 RESID 7 (H): CB 29.300 29.300 31.391 -2.091 RESID 7 (H): H 8.777 8.777 8.397 0.380 RESID 8 (H): N 120.616 120.616 122.747 -2.131 RESID 8 (H): HA 4.600 4.600 4.266 0.334 RESID 8 (H): C 174.200 174.200 175.467 -1.267 RESID 8 (H): CA 55.268 55.268 57.019 -1.750 RESID 8 (H): CB 29.300 29.300 30.285 -0.985 RESID 8 (H): H 8.777 8.777 8.703 0.074 RESID 9 (H): N 121.131 121.131 118.356 2.775 RESID 9 (H): HA 4.580 4.580 4.216 0.364 RESID 9 (H): C 173.990 173.990 175.191 -1.201 RESID 9 (H): CA 55.000 55.000 56.207 -1.207 RESID 9 (H): CB 29.400 29.400 30.301 -0.901 RESID 9 (H): H 8.785 8.785 8.016 0.769 RESID 10 (H): N 121.437 121.437 121.227 0.210 RESID 10 (H): HA 4.594 4.594 4.558 0.036 RESID 10 (H): C 174.577 174.577 176.025 -1.448 RESID 10 (H): CA 55.268 55.268 55.785 -0.517 RESID 10 (H): CB 28.900 28.900 30.672 -1.772 RESID 10 (H): H 8.769 8.769 8.047 0.722 RESID 11 (G): N 111.579 111.579 110.866 0.713 RESID 11 (G): C 174.184 174.184 175.032 -0.848 RESID 11 (G): CA 45.340 45.340 45.243 0.097 RESID 11 (G): H 8.559 8.559 8.653 -0.094 RESID 12 (S): N 115.987 115.987 120.214 -4.227 RESID 12 (S): HA 4.407 4.407 4.408 -0.001 RESID 12 (S): C 174.817 174.817 174.829 -0.012 RESID 12 (S): CA 58.529 58.529 59.544 -1.015 RESID 12 (S): CB 63.780 63.780 63.674 0.106 RESID 12 (S): H 8.353 8.353 8.507 -0.154 RESID 13 (M): N 121.805 121.805 123.476 -1.671 RESID 13 (M): HA 4.521 4.521 4.542 -0.021 RESID 13 (M): C 176.003 176.003 175.432 0.571 RESID 13 (M): CA 55.503 55.503 54.847 0.656 RESID 13 (M): CB 32.843 32.843 32.810 0.033 RESID 13 (M): H 8.432 8.432 7.674 0.758 RESID 14 (S): N 116.515 116.515 122.196 -5.681 RESID 14 (S): HA 4.265 4.265 4.453 -0.188 RESID 14 (S): C 174.055 174.055 174.867 -0.812 RESID 14 (S): H 8.205 8.205 8.633 -0.428 RESID 15 (E): N 122.455 122.455 124.078 -1.623 RESID 15 (E): HA 4.235 4.235 4.510 -0.275 RESID 15 (E): C 174.900 174.900 175.582 -0.682 RESID 15 (E): CA 55.628 55.628 55.636 -0.008 RESID 15 (E): CB 30.225 30.225 30.867 -0.642 RESID 15 (E): H 8.292 8.292 8.858 -0.566 RESID 16 (Y): N 118.896 118.896 119.042 -0.146 RESID 16 (Y): HA 5.061 5.061 4.792 0.269 RESID 16 (Y): C 174.935 174.935 175.047 -0.112 RESID 16 (Y): CA 56.712 56.712 56.105 0.607 RESID 16 (Y): CB 41.507 41.507 40.066 1.440 RESID 16 (Y): H 7.955 7.955 8.041 -0.086 RESID 17 (I): N 115.711 115.711 120.875 -5.164 RESID 17 (I): HA 4.549 4.549 4.364 0.185 RESID 17 (I): C 174.747 174.747 173.980 0.767 RESID 17 (I): CA 59.442 59.442 59.859 -0.417 RESID 17 (I): CB 40.859 40.859 39.998 0.861 RESID 17 (I): H 8.890 8.890 7.916 0.974 RESID 18 (R): N 123.175 123.175 129.204 -6.029 RESID 18 (R): HA 4.880 4.880 5.571 -0.691 RESID 18 (R): C 174.988 174.988 175.254 -0.266 RESID 18 (R): CA 55.844 55.844 54.673 1.171 RESID 18 (R): CB 31.730 31.730 31.608 0.122 RESID 18 (R): H 8.636 8.636 8.358 0.278 RESID 19 (V): N 122.554 122.554 120.285 2.269 RESID 19 (V): HA 5.464 5.464 5.636 -0.172 RESID 19 (V): C 173.984 173.984 174.727 -0.743 RESID 19 (V): CA 59.894 59.894 59.766 0.129 RESID 19 (V): CB 35.709 35.709 36.114 -0.404 RESID 19 (V): H 8.916 8.916 8.289 0.627 RESID 20 (T): N 118.638 118.638 114.486 4.152 RESID 20 (T): HA 5.081 5.081 4.922 0.159 RESID 20 (T): C 172.312 172.312 174.890 -2.578 RESID 20 (T): CA 57.731 57.731 59.613 -1.882 RESID 20 (T): CB 71.835 71.835 71.697 0.138 RESID 20 (T): H 8.794 8.794 8.121 0.673 RESID 21 (E): N 124.307 124.307 122.999 1.308 RESID 21 (E): HA 4.174 4.174 3.532 0.642 RESID 21 (E): C 175.258 175.258 176.281 -1.023 RESID 21 (E): CA 56.900 56.900 59.286 -2.386 RESID 21 (E): CB 28.952 28.952 30.182 -1.230 RESID 21 (E): H 8.792 8.792 8.803 -0.011 RESID 22 (D): N 117.282 117.282 117.219 0.063 RESID 22 (D): HA 4.604 4.604 4.715 -0.111 RESID 22 (D): C 175.387 175.387 175.641 -0.254 RESID 22 (D): CA 53.465 53.465 53.070 0.395 RESID 22 (D): CB 42.875 42.875 43.057 -0.182 RESID 22 (D): H 7.932 7.932 7.529 0.403 RESID 23 (E): N 123.785 123.785 119.296 4.489 RESID 23 (E): HA 3.938 3.938 4.120 -0.182 RESID 23 (E): C 176.062 176.062 177.682 -1.620 RESID 23 (E): CA 59.442 59.442 58.552 0.890 RESID 23 (E): CB 29.436 29.436 30.096 -0.660 RESID 23 (E): H 9.232 9.232 8.467 0.765 RESID 24 (N): N 115.807 115.807 117.281 -1.474 RESID 24 (N): HA 4.688 4.688 4.618 0.070 RESID 24 (N): C 174.636 174.636 175.018 -0.382 RESID 24 (N): CA 53.898 53.898 54.061 -0.163 RESID 24 (N): CB 38.903 38.903 38.414 0.489 RESID 24 (N): H 8.694 8.694 8.110 0.584 RESID 25 (D): N 119.629 119.629 119.157 0.472 RESID 25 (D): HA 4.955 4.955 4.673 0.282 RESID 25 (D): C 175.269 175.269 175.767 -0.498 RESID 25 (D): CA 52.190 52.190 54.261 -2.071 RESID 25 (D): CB 40.792 40.792 41.274 -0.482 RESID 25 (D): H 7.987 7.987 8.038 -0.051 RESID 26 (E): N 123.692 123.692 123.994 -0.302 RESID 26 (E): HA 4.522 4.522 4.260 0.262 RESID 26 (E): CA 54.120 54.120 54.994 -0.874 RESID 26 (E): CB 28.899 28.899 29.985 -1.087 RESID 26 (E): H 8.718 8.718 8.426 0.292 RESID 27 (P): HA 4.729 4.729 4.500 0.229 RESID 27 (P): C 176.126 176.126 175.616 0.510 RESID 27 (P): CA 62.351 62.351 62.897 -0.546 RESID 27 (P): CB 33.519 33.519 31.936 1.583 RESID 28 (I): N 118.646 118.646 125.236 -6.590 RESID 28 (I): HA 4.474 4.474 4.298 0.176 RESID 28 (I): C 175.181 175.181 174.612 0.569 RESID 28 (I): CA 59.448 59.448 59.611 -0.163 RESID 28 (I): CB 40.626 40.626 40.535 0.091 RESID 28 (I): H 9.244 9.244 8.064 1.180 RESID 29 (E): N 120.763 120.763 127.411 -6.648 RESID 29 (E): HA 4.905 4.905 5.141 -0.236 RESID 29 (E): C 175.739 175.739 175.665 0.074 RESID 29 (E): CA 55.288 55.288 54.372 0.916 RESID 29 (E): CB 29.040 29.040 29.976 -0.935 RESID 29 (E): H 8.220 8.220 8.353 -0.133 RESID 30 (I): N 124.950 124.950 118.842 6.108 RESID 30 (I): HA 4.746 4.746 4.773 -0.027 RESID 30 (I): CA 55.714 55.714 57.534 -1.820 RESID 30 (I): CB 38.853 38.853 39.958 -1.105 RESID 30 (I): H 9.307 9.307 8.505 0.802 RESID 31 (P): HA 4.383 4.383 4.590 -0.207 RESID 31 (P): C 175.768 175.768 175.826 -0.058 RESID 31 (P): CA 62.782 62.782 62.941 -0.159 RESID 31 (P): CB 32.367 32.367 32.046 0.321 RESID 32 (S): N 114.522 114.522 116.044 -1.522 RESID 32 (S): HA 4.567 4.567 4.965 -0.398 RESID 32 (S): C 175.170 175.170 173.293 1.877 RESID 32 (S): CA 56.211 56.211 57.094 -0.883 RESID 32 (S): CB 65.701 65.701 66.167 -0.466 RESID 32 (S): H 7.835 7.835 8.134 -0.299 RESID 33 (E): N 118.001 118.001 120.390 -2.389 RESID 33 (E): HA 4.293 4.293 4.446 -0.153 RESID 33 (E): C 178.843 178.843 176.510 2.333 RESID 33 (E): CB 30.593 30.593 31.230 -0.637 RESID 33 (E): H 9.229 9.229 8.696 0.533 RESID 34 (D): N 122.097 122.097 120.314 1.783 RESID 34 (D): HA 4.272 4.272 4.480 -0.208 RESID 34 (D): C 175.680 175.680 177.553 -1.873 RESID 34 (D): CA 56.962 56.962 56.886 0.076 RESID 34 (D): CB 40.086 40.086 40.545 -0.460 RESID 34 (D): H 9.067 9.067 8.848 0.219 RESID 35 (D): N 115.678 115.678 119.982 -4.304 RESID 35 (D): HA 4.495 4.495 4.453 0.042 RESID 35 (D): C 177.470 177.470 177.232 0.238 RESID 35 (D): CA 52.916 52.916 55.758 -2.842 RESID 35 (D): CB 39.813 39.813 40.308 -0.495 RESID 35 (D): H 7.701 7.701 8.651 -0.950 RESID 36 (G): N 107.781 107.781 106.152 1.629 RESID 36 (G): C 175.387 175.387 175.004 0.383 RESID 36 (G): CA 45.526 45.526 44.734 0.792 RESID 36 (G): H 8.211 8.211 7.985 0.226 RESID 37 (T): N 113.224 113.224 114.622 -1.398 RESID 37 (T): HA 4.787 4.787 5.182 -0.395 RESID 37 (T): C 175.874 175.874 173.654 2.220 RESID 37 (T): CA 61.569 61.569 61.913 -0.343 RESID 37 (T): CB 71.292 71.292 71.651 -0.359 RESID 37 (T): H 7.890 7.890 8.918 -1.028 RESID 38 (V): N 117.698 117.698 119.163 -1.465 RESID 38 (V): HA 4.347 4.347 4.400 -0.053 RESID 38 (V): C 175.187 175.187 174.074 1.113 RESID 38 (V): CA 61.037 61.037 61.086 -0.049 RESID 38 (V): CB 35.474 35.474 35.815 -0.341 RESID 38 (V): H 8.382 8.382 8.626 -0.244 RESID 39 (L): N 126.182 126.182 125.794 0.388 RESID 39 (L): HA 4.499 4.499 4.374 0.125 RESID 39 (L): C 178.655 178.655 177.819 0.836 RESID 39 (L): CA 54.994 54.994 54.985 0.009 RESID 39 (L): CB 40.660 40.660 43.303 -2.643 RESID 39 (L): H 8.516 8.516 8.607 -0.091 RESID 40 (L): N 125.652 125.652 127.074 -1.422 RESID 40 (L): HA 3.973 3.973 4.022 -0.049 RESID 40 (L): C 178.620 178.620 178.599 0.021 RESID 40 (L): CA 58.256 58.256 58.057 0.199 RESID 40 (L): CB 40.998 40.998 41.348 -0.350 RESID 40 (L): H 8.666 8.666 8.759 -0.093 RESID 41 (S): N 112.797 112.797 112.804 -0.007 RESID 41 (S): HA 4.359 4.359 4.225 0.134 RESID 41 (S): C 176.760 176.760 176.345 0.415 RESID 41 (S): CA 60.390 60.390 60.985 -0.595 RESID 41 (S): CB 62.032 62.032 62.999 -0.967 RESID 41 (S): H 8.758 8.758 8.457 0.301 RESID 42 (T): N 121.066 121.066 117.497 3.569 RESID 42 (T): HA 3.993 3.993 4.135 -0.142 RESID 42 (T): C 176.226 176.226 175.664 0.562 RESID 42 (T): CA 65.206 65.206 65.288 -0.082 RESID 42 (T): CB 67.912 67.912 69.132 -1.220 RESID 42 (T): H 7.461 7.461 7.592 -0.131 RESID 43 (V): N 120.996 120.996 121.719 -0.723 RESID 43 (V): HA 3.594 3.594 3.778 -0.184 RESID 43 (V): C 178.796 178.796 177.782 1.014 RESID 43 (V): CA 66.808 66.808 66.513 0.295 RESID 43 (V): CB 31.840 31.840 31.513 0.327 RESID 43 (V): H 7.288 7.288 7.419 -0.131 RESID 44 (T): N 113.305 113.305 110.280 3.025 RESID 44 (T): HA 4.202 4.202 4.413 -0.211 RESID 44 (T): C 176.337 176.337 175.471 0.866 RESID 44 (T): CA 64.358 64.358 64.442 -0.084 RESID 44 (T): CB 68.969 68.969 68.809 0.160 RESID 44 (T): H 9.189 9.189 7.765 1.424 RESID 45 (A): N 121.618 121.618 124.343 -2.725 RESID 45 (A): HA 4.049 4.049 4.106 -0.057 RESID 45 (A): C 178.685 178.685 178.765 -0.080 RESID 45 (A): CA 54.626 54.626 54.516 0.110 RESID 45 (A): CB 18.277 18.277 18.976 -0.699 RESID 45 (A): H 7.274 7.274 7.326 -0.052 RESID 46 (Q): N 112.595 112.595 113.930 -1.335 RESID 46 (Q): HA 4.130 4.130 4.237 -0.107 RESID 46 (Q): C 174.823 174.823 175.363 -0.540 RESID 46 (Q): CA 55.250 55.250 55.662 -0.412 RESID 46 (Q): CB 29.920 29.920 30.383 -0.463 RESID 46 (Q): H 6.860 6.860 7.632 -0.772 RESID 47 (F): N 118.197 118.197 118.720 -0.523 RESID 47 (F): HA 4.965 4.965 5.058 -0.093 RESID 47 (F): CA 54.741 54.741 54.149 0.592 RESID 47 (F): CB 39.614 39.614 39.430 0.184 RESID 47 (F): H 8.344 8.344 7.592 0.752 RESID 48 (P): HA 4.440 4.440 4.505 -0.065 RESID 48 (P): C 178.626 178.626 177.631 0.995 RESID 48 (P): CA 64.340 64.340 63.574 0.766 RESID 48 (P): CB 31.446 31.446 32.170 -0.724 RESID 49 (G): N 111.697 111.697 110.638 1.059 RESID 49 (G): C 174.307 174.307 173.994 0.313 RESID 49 (G): CA 44.761 44.761 44.981 -0.220 RESID 49 (G): H 8.849 8.849 8.695 0.154 RESID 50 (A): N 122.602 122.602 121.652 0.950 RESID 50 (A): HA 3.828 3.828 4.587 -0.759 RESID 50 (A): C 177.534 177.534 176.239 1.295 RESID 50 (A): CA 53.406 53.406 52.136 1.270 RESID 50 (A): CB 20.390 20.390 18.772 1.618 RESID 50 (A): H 8.032 8.032 7.584 0.448 RESID 51 (C): N 114.410 114.410 124.225 -9.815 RESID 51 (C): HA 4.545 4.545 4.598 -0.053 RESID 51 (C): C 174.248 174.248 175.016 -0.768 RESID 51 (C): CA 57.407 57.407 59.138 -1.730 RESID 51 (C): CB 29.813 29.813 29.499 0.314 RESID 51 (C): H 9.094 9.094 8.394 0.700 RESID 52 (G): N 106.620 106.620 108.382 -1.762 RESID 52 (G): C 170.769 170.769 172.212 -1.443 RESID 52 (G): CA 44.961 44.961 44.508 0.453 RESID 52 (G): H 7.467 7.467 8.155 -0.688 RESID 53 (L): N 117.961 117.961 122.331 -4.370 RESID 53 (L): HA 5.345 5.345 5.420 -0.075 RESID 53 (L): C 175.563 175.563 176.413 -0.850 RESID 53 (L): CA 53.652 53.652 52.450 1.202 RESID 53 (L): CB 48.585 48.585 43.903 4.682 RESID 53 (L): H 8.900 8.900 8.354 0.546 RESID 54 (R): N 119.739 119.739 120.798 -1.059 RESID 54 (R): HA 5.611 5.611 4.431 1.180 RESID 54 (R): C 173.638 173.638 174.545 -0.907 RESID 54 (R): CA 54.447 54.447 54.404 0.043 RESID 54 (R): CB 34.538 34.538 34.118 0.420 RESID 54 (R): H 9.493 9.493 8.382 1.111 RESID 55 (Y): N 115.879 115.879 118.342 -2.463 RESID 55 (Y): HA 4.788 4.788 4.723 0.065 RESID 55 (Y): C 172.417 172.417 174.513 -2.096 RESID 55 (Y): CA 55.993 55.993 57.834 -1.841 RESID 55 (Y): CB 41.100 41.100 40.312 0.788 RESID 55 (Y): H 8.972 8.972 8.075 0.897 RESID 56 (R): N 121.380 121.380 123.723 -2.343 RESID 56 (R): HA 4.283 4.283 4.736 -0.453 RESID 56 (R): C 175.598 175.598 174.227 1.371 RESID 56 (R): CA 55.168 55.168 54.431 0.737 RESID 56 (R): CB 30.753 30.753 32.330 -1.577 RESID 56 (R): H 8.883 8.883 8.452 0.431 RESID 57 (N): N 127.980 127.980 124.778 3.202 RESID 57 (N): HA 4.808 4.808 5.192 -0.384 RESID 57 (N): CA 51.255 51.255 50.104 1.151 RESID 57 (N): CB 39.741 39.741 41.027 -1.286 RESID 57 (N): H 8.428 8.428 8.659 -0.231 RESID 58 (P): HA 4.293 4.293 4.423 -0.130 RESID 58 (P): C 177.241 177.241 177.041 0.200 RESID 58 (P): CA 64.592 64.592 64.662 -0.070 RESID 58 (P): CB 32.288 32.288 32.099 0.189 RESID 59 (V): N 117.104 117.104 113.654 3.450 RESID 59 (V): HA 3.909 3.909 3.981 -0.072 RESID 59 (V): C 177.077 177.077 177.372 -0.295 RESID 59 (V): CA 64.722 64.722 64.496 0.226 RESID 59 (V): CB 31.961 31.961 31.369 0.592 RESID 59 (V): H 7.965 7.965 7.709 0.256 RESID 60 (S): N 113.119 113.119 113.805 -0.686 RESID 60 (S): HA 4.427 4.427 4.379 0.048 RESID 60 (S): C 175.252 175.252 174.425 0.827 RESID 60 (S): CA 58.314 58.314 59.356 -1.042 RESID 60 (S): CB 65.134 65.134 63.480 1.654 RESID 60 (S): H 7.691 7.691 7.830 -0.139 RESID 61 (Q): N 115.138 115.138 116.489 -1.351 RESID 61 (Q): HA 3.860 3.860 3.981 -0.121 RESID 61 (Q): C 174.882 174.882 175.486 -0.604 RESID 61 (Q): CA 57.336 57.336 57.129 0.207 RESID 61 (Q): CB 26.000 26.000 25.920 0.080 RESID 61 (Q): H 8.309 8.309 7.866 0.443 RESID 62 (C): N 116.568 116.568 117.751 -1.183 RESID 62 (C): HA 4.532 4.532 4.406 0.126 RESID 62 (C): C 174.242 174.242 174.323 -0.081 RESID 62 (C): CA 58.084 58.084 59.554 -1.470 RESID 62 (C): CB 29.256 29.256 28.900 0.356 RESID 62 (C): H 7.664 7.664 7.741 -0.077 RESID 63 (M): N 122.627 122.627 120.027 2.600 RESID 63 (M): HA 4.095 4.095 4.866 -0.771 RESID 63 (M): C 176.437 176.437 174.321 2.116 RESID 63 (M): CA 54.992 54.992 54.841 0.151 RESID 63 (M): CB 32.828 32.828 32.053 0.775 RESID 63 (M): H 8.733 8.733 8.410 0.323 RESID 64 (R): N 124.300 124.300 119.329 4.971 RESID 64 (R): HA 4.467 4.467 4.677 -0.210 RESID 64 (R): C 174.618 174.618 175.425 -0.807 RESID 64 (R): CA 53.788 53.788 55.705 -1.917 RESID 64 (R): CB 33.535 33.535 31.462 2.073 RESID 64 (R): H 8.995 8.995 7.886 1.109 RESID 65 (G): N 122.716 122.716 106.148 16.568 RESID 65 (G): C 174.589 174.589 173.668 0.921 RESID 65 (G): H 8.474 8.474 8.166 0.308 RESID 66 (V): N 124.050 124.050 120.493 3.557 RESID 66 (V): HA 4.195 4.195 3.663 0.532 RESID 66 (V): C 176.220 176.220 175.938 0.282 RESID 66 (V): CA 62.477 62.477 63.647 -1.170 RESID 66 (V): CB 32.677 32.677 31.826 0.851 RESID 66 (V): H 8.313 8.313 7.603 0.710 RESID 67 (R): N 131.490 131.490 128.687 2.803 RESID 67 (R): HA 4.048 4.048 4.528 -0.480 RESID 67 (R): C 173.497 173.497 174.597 -1.100 RESID 67 (R): CA 58.376 58.376 55.260 3.116 RESID 67 (R): CB 30.932 30.932 31.861 -0.929 RESID 67 (R): H 9.314 9.314 7.976 1.338 RESID 68 (L): N 130.230 130.230 126.811 3.419 RESID 68 (L): HA 5.204 5.204 4.598 0.606 RESID 68 (L): C 175.950 175.950 174.985 0.965 RESID 68 (L): CA 53.814 53.814 54.027 -0.213 RESID 68 (L): CB 44.093 44.093 43.763 0.330 RESID 68 (L): H 8.299 8.299 8.554 -0.255 RESID 69 (V): N 127.090 127.090 126.386 0.704 RESID 69 (V): HA 4.327 4.327 4.364 -0.037 RESID 69 (V): C 176.155 176.155 175.063 1.092 RESID 69 (V): CA 61.354 61.354 62.072 -0.718 RESID 69 (V): CB 35.105 35.105 34.681 0.424 RESID 69 (V): H 9.044 9.044 8.298 0.746 RESID 70 (E): N 128.672 128.672 125.570 3.102 RESID 70 (E): HA 3.916 3.916 4.002 -0.086 RESID 70 (E): C 175.891 175.891 176.513 -0.622 RESID 70 (E): CA 56.830 56.830 57.181 -0.351 RESID 70 (E): CB 27.190 27.190 27.584 -0.394 RESID 70 (E): H 9.646 9.646 9.202 0.444 RESID 71 (G): N 117.967 117.967 102.130 15.837 RESID 71 (G): C 173.327 173.327 174.292 -0.965 RESID 71 (G): CA 46.048 46.048 45.320 0.728 RESID 71 (G): H 8.417 8.417 8.246 0.171 RESID 72 (I): N 123.402 123.402 123.903 -0.501 RESID 72 (I): HA 4.237 4.237 4.361 -0.124 RESID 72 (I): C 174.882 174.882 176.112 -1.230 RESID 72 (I): CA 61.428 61.428 61.847 -0.419 RESID 72 (I): CB 38.851 38.851 37.939 0.912 RESID 72 (I): H 8.124 8.124 7.737 0.387 RESID 73 (L): N 129.380 129.380 129.849 -0.469 RESID 73 (L): HA 5.199 5.199 4.878 0.321 RESID 73 (L): C 175.932 175.932 176.825 -0.893 RESID 73 (L): CA 54.245 54.245 54.052 0.193 RESID 73 (L): CB 41.882 41.882 40.388 1.494 RESID 73 (L): H 9.353 9.353 8.472 0.881 RESID 74 (H): N 120.040 120.040 125.214 -5.174 RESID 74 (H): HA 4.611 4.611 4.803 -0.192 RESID 74 (H): C 172.371 172.371 173.575 -1.204 RESID 74 (H): CA 53.825 53.825 54.470 -0.645 RESID 74 (H): CB 30.851 30.851 32.815 -1.964 RESID 74 (H): H 8.541 8.541 9.050 -0.509 RESID 75 (A): N 125.980 125.980 128.258 -2.278 RESID 75 (A): HA 1.749 1.749 4.023 -2.274 RESID 75 (A): CA 49.937 49.937 48.286 1.651 RESID 75 (A): CB 15.948 15.948 17.909 -1.961 RESID 75 (A): H 8.413 8.413 7.929 0.484 RESID 76 (P): HA 4.282 4.282 4.252 0.030 RESID 76 (P): C 176.185 176.185 175.952 0.233 RESID 76 (P): CA 62.281 62.281 61.936 0.345 RESID 76 (P): CB 32.272 32.272 32.370 -0.098 RESID 77 (D): N 122.297 122.297 116.782 5.515 RESID 77 (D): HA 4.090 4.090 4.425 -0.335 RESID 77 (D): C 176.977 176.977 176.689 0.288 RESID 77 (D): CA 57.504 57.504 55.561 1.943 RESID 77 (D): CB 39.910 39.910 40.410 -0.500 RESID 77 (D): H 8.454 8.454 8.288 0.166 RESID 78 (A): N 118.586 118.586 120.929 -2.343 RESID 78 (A): HA 4.249 4.249 4.366 -0.117 RESID 78 (A): C 177.458 177.458 177.739 -0.281 RESID 78 (A): CA 52.724 52.724 52.227 0.497 RESID 78 (A): CB 18.746 18.746 19.931 -1.185 RESID 78 (A): H 8.032 8.032 7.609 0.423 RESID 79 (G): N 107.830 107.830 105.656 2.174 RESID 79 (G): C 172.928 172.928 173.382 -0.454 RESID 79 (G): CA 43.341 43.341 44.239 -0.898 RESID 79 (G): H 7.902 7.902 7.285 0.617 RESID 80 (W): N 119.474 119.474 122.446 -2.972 RESID 80 (W): HA 4.535 4.535 4.694 -0.159 RESID 80 (W): C 180.190 180.190 177.115 3.075 RESID 80 (W): CA 58.670 58.670 58.010 0.660 RESID 80 (W): CB 31.086 31.086 30.366 0.720 RESID 80 (W): H 8.389 8.389 8.382 0.007 RESID 81 (G): N 103.130 103.130 105.072 -1.942 RESID 81 (G): C 174.110 174.110 172.460 1.650 RESID 81 (G): CA 45.879 45.879 45.168 0.711 RESID 81 (G): H 8.519 8.519 8.645 -0.126 RESID 82 (N): N 120.652 120.652 117.395 3.257 RESID 82 (N): HA 5.076 5.076 5.214 -0.138 RESID 82 (N): C 175.211 175.211 175.405 -0.194 RESID 82 (N): CA 51.985 51.985 52.069 -0.084 RESID 82 (N): CB 38.657 38.657 38.450 0.207 RESID 82 (N): H 8.800 8.800 8.440 0.360 RESID 83 (L): N 118.129 118.129 117.815 0.314 RESID 83 (L): HA 4.129 4.129 4.820 -0.691 RESID 83 (L): C 174.442 174.442 175.052 -0.610 RESID 83 (L): CA 54.799 54.799 54.463 0.336 RESID 83 (L): CB 41.857 41.857 43.733 -1.876 RESID 83 (L): H 6.883 6.883 7.537 -0.654 RESID 84 (V): N 118.316 118.316 116.840 1.476 RESID 84 (V): HA 4.055 4.055 4.319 -0.264 RESID 84 (V): C 174.630 174.630 174.861 -0.231 RESID 84 (V): CA 62.443 62.443 61.449 0.994 RESID 84 (V): CB 31.958 31.958 33.007 -1.049 RESID 84 (V): H 7.835 7.835 7.736 0.099 RESID 85 (Y): N 128.110 128.110 125.337 2.773 RESID 85 (Y): HA 4.697 4.697 5.364 -0.667 RESID 85 (Y): C 174.313 174.313 173.823 0.490 RESID 85 (Y): CA 58.121 58.121 54.883 3.238 RESID 85 (Y): CB 40.540 40.540 41.068 -0.528 RESID 85 (Y): H 8.886 8.886 8.965 -0.079 RESID 86 (V): N 122.593 122.593 122.653 -0.060 RESID 86 (V): HA 4.755 4.755 3.961 0.794 RESID 86 (V): C 176.531 176.531 176.057 0.474 RESID 86 (V): CA 59.999 59.999 60.632 -0.633 RESID 86 (V): CB 33.419 33.419 32.849 0.570 RESID 86 (V): H 9.473 9.473 7.767 1.706 RESID 87 (V): N 124.298 124.298 127.205 -2.907 RESID 87 (V): HA 3.787 3.787 3.909 -0.122 RESID 87 (V): C 174.735 174.735 175.138 -0.403 RESID 87 (V): CA 63.726 63.726 63.009 0.717 RESID 87 (V): CB 32.723 32.723 32.138 0.585 RESID 87 (V): H 7.864 7.864 8.276 -0.412 RESID 88 (N): N 123.146 123.146 124.350 -1.204 RESID 88 (N): HA 4.774 4.774 4.788 -0.014 RESID 88 (N): C 172.900 172.900 173.530 -0.630 RESID 88 (N): CA 51.332 51.332 52.618 -1.286 RESID 88 (N): CB 40.773 40.773 40.667 0.106 RESID 88 (N): H 7.786 7.786 8.007 -0.221 N HA C CA CB H RESID 4 (S): -3.254 -0.443 -0.212 0.207 0.193 -0.214 RESID 5 (H): -6.935 0.238 -1.296 -2.347 -1.169 -0.353 RESID 6 (H): 5.223 0.247 0.012 0.606 -1.565 0.159 RESID 7 (H): 2.523 -0.042 -1.192 -0.098 -2.091 0.380 RESID 8 (H): -2.131 0.334 -1.267 -1.750 -0.985 0.074 RESID 9 (H): 2.775 0.364 -1.201 -1.207 -0.901 0.769 RESID 10 (H): 0.210 0.036 -1.448 -0.517 -1.772 0.722 RESID 11 (G): 0.713 ----- -0.848 0.097 ----- -0.094 RESID 12 (S): -4.227 -0.001 -0.012 -1.015 0.106 -0.154 RESID 13 (M): -1.671 -0.021 0.571 0.656 0.033 0.758 RESID 14 (S): -5.681 -0.188 -0.812 ----- ----- -0.428 RESID 15 (E): -1.623 -0.275 -0.682 -0.008 -0.642 -0.566 RESID 16 (Y): -0.146 0.269 -0.112 0.607 1.440 -0.086 RESID 17 (I): -5.164 0.185 0.767 -0.417 0.861 0.974 RESID 18 (R): -6.029 -0.691 -0.266 1.171 0.122 0.278 RESID 19 (V): 2.269 -0.172 -0.743 0.129 -0.404 0.627 RESID 20 (T): 4.152 0.159 -2.578 -1.882 0.138 0.673 RESID 21 (E): 1.308 0.642 -1.023 -2.386 -1.230 -0.011 RESID 22 (D): 0.063 -0.111 -0.254 0.395 -0.182 0.403 RESID 23 (E): 4.489 -0.182 -1.620 0.890 -0.660 0.765 RESID 24 (N): -1.474 0.070 -0.382 -0.163 0.489 0.584 RESID 25 (D): 0.472 0.282 -0.498 -2.071 -0.482 -0.051 RESID 26 (E): -0.302 0.262 ----- -0.874 -1.087 0.292 RESID 27 (P): ----- 0.229 0.510 -0.546 1.583 ----- RESID 28 (I): -6.590 0.176 0.569 -0.163 0.091 1.180 RESID 29 (E): -6.648 -0.236 0.074 0.916 -0.935 -0.133 RESID 30 (I): 6.108 -0.027 ----- -1.820 -1.105 0.802 RESID 31 (P): ----- -0.207 -0.058 -0.159 0.321 ----- RESID 32 (S): -1.522 -0.398 1.877 -0.883 -0.466 -0.299 RESID 33 (E): -2.389 -0.153 2.333 ----- -0.637 0.533 RESID 34 (D): 1.783 -0.208 -1.873 0.076 -0.460 0.219 RESID 35 (D): -4.304 0.042 0.238 -2.842 -0.495 -0.950 RESID 36 (G): 1.629 ----- 0.383 0.792 ----- 0.226 RESID 37 (T): -1.398 -0.395 2.220 -0.343 -0.359 -1.028 RESID 38 (V): -1.465 -0.053 1.113 -0.049 -0.341 -0.244 RESID 39 (L): 0.388 0.125 0.836 0.009 -2.643 -0.091 RESID 40 (L): -1.422 -0.049 0.021 0.199 -0.350 -0.093 RESID 41 (S): -0.007 0.134 0.415 -0.595 -0.967 0.301 RESID 42 (T): 3.569 -0.142 0.562 -0.082 -1.220 -0.131 RESID 43 (V): -0.723 -0.184 1.014 0.295 0.327 -0.131 RESID 44 (T): 3.025 -0.211 0.866 -0.084 0.160 1.424 RESID 45 (A): -2.725 -0.057 -0.080 0.110 -0.699 -0.052 RESID 46 (Q): -1.335 -0.107 -0.540 -0.412 -0.463 -0.772 RESID 47 (F): -0.523 -0.093 ----- 0.592 0.184 0.752 RESID 48 (P): ----- -0.065 0.995 0.766 -0.724 ----- RESID 49 (G): 1.059 ----- 0.313 -0.220 ----- 0.154 RESID 50 (A): 0.950 -0.759 1.295 1.270 1.618 0.448 RESID 51 (C): -9.815 -0.053 -0.768 -1.730 0.314 0.700 RESID 52 (G): -1.762 ----- -1.443 0.453 ----- -0.688 RESID 53 (L): -4.370 -0.075 -0.850 1.202 4.682 0.546 RESID 54 (R): -1.059 1.180 -0.907 0.043 0.420 1.111 RESID 55 (Y): -2.463 0.065 -2.096 -1.841 0.788 0.897 RESID 56 (R): -2.343 -0.453 1.371 0.737 -1.577 0.431 RESID 57 (N): 3.202 -0.384 ----- 1.151 -1.286 -0.231 RESID 58 (P): ----- -0.130 0.200 -0.070 0.189 ----- RESID 59 (V): 3.450 -0.072 -0.295 0.226 0.592 0.256 RESID 60 (S): -0.686 0.048 0.827 -1.042 1.654 -0.139 RESID 61 (Q): -1.351 -0.121 -0.604 0.207 0.080 0.443 RESID 62 (C): -1.183 0.126 -0.081 -1.470 0.356 -0.077 RESID 63 (M): 2.600 -0.771 2.116 0.151 0.775 0.323 RESID 64 (R): 4.971 -0.210 -0.807 -1.917 2.073 1.109 RESID 65 (G): 16.568 ----- 0.921 ----- ----- 0.308 RESID 66 (V): 3.557 0.532 0.282 -1.170 0.851 0.710 RESID 67 (R): 2.803 -0.480 -1.100 3.116 -0.929 1.338 RESID 68 (L): 3.419 0.606 0.965 -0.213 0.330 -0.255 RESID 69 (V): 0.704 -0.037 1.092 -0.718 0.424 0.746 RESID 70 (E): 3.102 -0.086 -0.622 -0.351 -0.394 0.444 RESID 71 (G): 15.837 ----- -0.965 0.728 ----- 0.171 RESID 72 (I): -0.501 -0.124 -1.230 -0.419 0.912 0.387 RESID 73 (L): -0.469 0.321 -0.893 0.193 1.494 0.881 RESID 74 (H): -5.174 -0.192 -1.204 -0.645 -1.964 -0.509 RESID 75 (A): -2.278 -2.274 ----- 1.651 -1.961 0.484 RESID 76 (P): ----- 0.030 0.233 0.345 -0.098 ----- RESID 77 (D): 5.515 -0.335 0.288 1.943 -0.500 0.166 RESID 78 (A): -2.343 -0.117 -0.281 0.497 -1.185 0.423 RESID 79 (G): 2.174 ----- -0.454 -0.898 ----- 0.617 RESID 80 (W): -2.972 -0.159 3.075 0.660 0.720 0.007 RESID 81 (G): -1.942 ----- 1.650 0.711 ----- -0.126 RESID 82 (N): 3.257 -0.138 -0.194 -0.084 0.207 0.360 RESID 83 (L): 0.314 -0.691 -0.610 0.336 -1.876 -0.654 RESID 84 (V): 1.476 -0.264 -0.231 0.994 -1.049 0.099 RESID 85 (Y): 2.773 -0.667 0.490 3.238 -0.528 -0.079 RESID 86 (V): -0.060 0.794 0.474 -0.633 0.570 1.706 RESID 87 (V): -2.907 -0.122 -0.403 0.717 0.585 -0.412 RESID 88 (N): -1.204 -0.014 -0.630 -1.286 0.106 -0.221 DATA CS_STAT_INFO N RMS: 4.093 ppm Count: 80 Average Difference: -0.048 +/- 4.119 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 95 Average Difference: 0.050 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 81 Average Difference: 0.054 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 83 Average Difference: 0.094 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 76 Average Difference: 0.166 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 80 Average Difference: -0.236 +/- 0.544 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.781 -1.020 RESID 3 (G): CA 45.130 45.130 44.990 0.140 RESID 4 (S): N 115.011 115.011 116.827 -1.816 RESID 4 (S): HA 4.304 4.304 4.124 0.180 RESID 4 (S): C 174.600 174.600 175.460 -0.860 RESID 4 (S): CA 57.900 57.900 59.857 -1.957 RESID 4 (S): CB 63.800 63.800 63.271 0.529 RESID 4 (S): H 8.185 8.185 8.350 -0.165 RESID 5 (H): N 120.326 120.326 118.708 1.618 RESID 5 (H): HA 4.602 4.602 4.673 -0.071 RESID 5 (H): C 174.200 174.200 175.670 -1.470 RESID 5 (H): CA 55.268 55.268 57.110 -1.842 RESID 5 (H): CB 29.000 29.000 30.034 -1.034 RESID 5 (H): H 8.641 8.641 8.405 0.236 RESID 6 (H): N 119.478 119.478 113.719 5.759 RESID 6 (H): HA 4.627 4.627 4.820 -0.193 RESID 6 (H): C 174.100 174.100 174.285 -0.185 RESID 6 (H): CA 55.268 55.268 54.835 0.433 RESID 6 (H): CB 29.300 29.300 31.291 -1.991 RESID 6 (H): H 8.555 8.555 7.812 0.743 RESID 7 (H): N 120.507 120.507 117.343 3.164 RESID 7 (H): HA 4.581 4.581 4.526 0.055 RESID 7 (H): C 174.100 174.100 174.513 -0.413 RESID 7 (H): CA 55.268 55.268 56.450 -1.182 RESID 7 (H): CB 29.300 29.300 30.173 -0.873 RESID 7 (H): H 8.777 8.777 8.634 0.143 RESID 8 (H): N 120.616 120.616 123.581 -2.965 RESID 8 (H): HA 4.600 4.600 4.779 -0.179 RESID 8 (H): C 174.200 174.200 173.801 0.399 RESID 8 (H): CA 55.268 55.268 55.993 -0.725 RESID 8 (H): CB 29.300 29.300 30.223 -0.923 RESID 8 (H): H 8.777 8.777 8.776 0.001 RESID 9 (H): N 121.131 121.131 121.331 -0.200 RESID 9 (H): HA 4.580 4.580 4.506 0.074 RESID 9 (H): C 173.990 173.990 173.414 0.576 RESID 9 (H): CA 55.000 55.000 55.111 -0.111 RESID 9 (H): CB 29.400 29.400 30.538 -1.138 RESID 9 (H): H 8.785 8.785 8.290 0.495 RESID 10 (H): N 121.437 121.437 118.433 3.004 RESID 10 (H): HA 4.594 4.594 4.506 0.088 RESID 10 (H): C 174.577 174.577 175.105 -0.528 RESID 10 (H): CA 55.268 55.268 55.204 0.064 RESID 10 (H): CB 28.900 28.900 31.755 -2.855 RESID 10 (H): H 8.769 8.769 8.252 0.517 RESID 11 (G): N 111.579 111.579 108.909 2.670 RESID 11 (G): C 174.184 174.184 173.529 0.655 RESID 11 (G): CA 45.340 45.340 44.975 0.365 RESID 11 (G): H 8.559 8.559 8.625 -0.066 RESID 12 (S): N 115.987 115.987 115.033 0.954 RESID 12 (S): HA 4.407 4.407 4.793 -0.386 RESID 12 (S): C 174.817 174.817 173.315 1.502 RESID 12 (S): CA 58.529 58.529 57.831 0.698 RESID 12 (S): CB 63.780 63.780 65.235 -1.455 RESID 12 (S): H 8.353 8.353 7.914 0.439 RESID 13 (M): N 121.805 121.805 121.919 -0.114 RESID 13 (M): HA 4.521 4.521 4.735 -0.214 RESID 13 (M): C 176.003 176.003 175.309 0.694 RESID 13 (M): CA 55.503 55.503 54.513 0.990 RESID 13 (M): CB 32.843 32.843 33.765 -0.922 RESID 13 (M): H 8.432 8.432 8.379 0.053 RESID 14 (S): N 116.515 116.515 121.297 -4.782 RESID 14 (S): HA 4.265 4.265 4.443 -0.178 RESID 14 (S): C 174.055 174.055 174.015 0.040 RESID 14 (S): H 8.205 8.205 8.643 -0.438 RESID 15 (E): N 122.455 122.455 124.029 -1.574 RESID 15 (E): HA 4.235 4.235 4.686 -0.451 RESID 15 (E): C 174.900 174.900 175.207 -0.307 RESID 15 (E): CA 55.628 55.628 55.641 -0.013 RESID 15 (E): CB 30.225 30.225 31.725 -1.500 RESID 15 (E): H 8.292 8.292 8.749 -0.457 RESID 16 (Y): N 118.896 118.896 115.095 3.801 RESID 16 (Y): HA 5.061 5.061 5.054 0.006 RESID 16 (Y): C 174.935 174.935 174.409 0.526 RESID 16 (Y): CA 56.712 56.712 56.003 0.709 RESID 16 (Y): CB 41.507 41.507 41.424 0.083 RESID 16 (Y): H 7.955 7.955 7.961 -0.006 RESID 17 (I): N 115.711 115.711 122.179 -6.468 RESID 17 (I): HA 4.549 4.549 4.337 0.212 RESID 17 (I): C 174.747 174.747 173.951 0.796 RESID 17 (I): CA 59.442 59.442 59.790 -0.348 RESID 17 (I): CB 40.859 40.859 39.705 1.154 RESID 17 (I): H 8.890 8.890 7.989 0.901 RESID 18 (R): N 123.175 123.175 129.283 -6.108 RESID 18 (R): HA 4.880 4.880 5.544 -0.664 RESID 18 (R): C 174.988 174.988 175.263 -0.275 RESID 18 (R): CA 55.844 55.844 54.651 1.193 RESID 18 (R): CB 31.730 31.730 31.353 0.377 RESID 18 (R): H 8.636 8.636 8.338 0.298 RESID 19 (V): N 122.554 122.554 119.300 3.254 RESID 19 (V): HA 5.464 5.464 5.671 -0.207 RESID 19 (V): C 173.984 173.984 174.471 -0.487 RESID 19 (V): CA 59.894 59.894 59.490 0.404 RESID 19 (V): CB 35.709 35.709 35.981 -0.272 RESID 19 (V): H 8.916 8.916 8.196 0.720 RESID 20 (T): N 118.638 118.638 114.495 4.143 RESID 20 (T): HA 5.081 5.081 4.886 0.195 RESID 20 (T): C 172.312 172.312 174.177 -1.865 RESID 20 (T): CA 57.731 57.731 59.334 -1.603 RESID 20 (T): CB 71.835 71.835 71.365 0.470 RESID 20 (T): H 8.794 8.794 8.275 0.519 RESID 21 (E): N 124.307 124.307 124.228 0.079 RESID 21 (E): HA 4.174 4.174 3.436 0.738 RESID 21 (E): C 175.258 175.258 176.343 -1.085 RESID 21 (E): CA 56.900 56.900 59.000 -2.100 RESID 21 (E): CB 28.952 28.952 30.172 -1.220 RESID 21 (E): H 8.792 8.792 8.989 -0.197 RESID 22 (D): N 117.282 117.282 115.908 1.374 RESID 22 (D): HA 4.604 4.604 4.664 -0.060 RESID 22 (D): C 175.387 175.387 176.247 -0.860 RESID 22 (D): CA 53.465 53.465 52.287 1.178 RESID 22 (D): CB 42.875 42.875 43.398 -0.523 RESID 22 (D): H 7.932 7.932 7.466 0.466 RESID 23 (E): N 123.785 123.785 118.982 4.803 RESID 23 (E): HA 3.938 3.938 4.081 -0.143 RESID 23 (E): C 176.062 176.062 177.013 -0.951 RESID 23 (E): CA 59.442 59.442 58.736 0.706 RESID 23 (E): CB 29.436 29.436 29.833 -0.397 RESID 23 (E): H 9.232 9.232 8.605 0.627 RESID 24 (N): N 115.807 115.807 117.577 -1.770 RESID 24 (N): HA 4.688 4.688 4.576 0.112 RESID 24 (N): C 174.636 174.636 175.430 -0.794 RESID 24 (N): CA 53.898 53.898 54.567 -0.669 RESID 24 (N): CB 38.903 38.903 38.599 0.304 RESID 24 (N): H 8.694 8.694 8.122 0.572 RESID 25 (D): N 119.629 119.629 120.370 -0.741 RESID 25 (D): HA 4.955 4.955 4.724 0.231 RESID 25 (D): C 175.269 175.269 175.819 -0.550 RESID 25 (D): CA 52.190 52.190 53.358 -1.167 RESID 25 (D): CB 40.792 40.792 41.796 -1.004 RESID 25 (D): H 7.987 7.987 8.001 -0.014 RESID 26 (E): N 123.692 123.692 125.096 -1.404 RESID 26 (E): HA 4.522 4.522 4.362 0.160 RESID 26 (E): CA 54.120 54.120 55.435 -1.315 RESID 26 (E): CB 28.899 28.899 29.647 -0.748 RESID 26 (E): H 8.718 8.718 8.628 0.090 RESID 27 (P): HA 4.729 4.729 4.492 0.237 RESID 27 (P): C 176.126 176.126 176.015 0.111 RESID 27 (P): CA 62.351 62.351 62.956 -0.605 RESID 27 (P): CB 33.519 33.519 31.943 1.576 RESID 28 (I): N 118.646 118.646 124.561 -5.915 RESID 28 (I): HA 4.474 4.474 4.303 0.171 RESID 28 (I): C 175.181 175.181 174.075 1.106 RESID 28 (I): CA 59.448 59.448 59.898 -0.449 RESID 28 (I): CB 40.626 40.626 40.372 0.254 RESID 28 (I): H 9.244 9.244 7.929 1.315 RESID 29 (E): N 120.763 120.763 126.968 -6.205 RESID 29 (E): HA 4.905 4.905 5.203 -0.298 RESID 29 (E): C 175.739 175.739 175.458 0.281 RESID 29 (E): CA 55.288 55.288 54.519 0.769 RESID 29 (E): CB 29.040 29.040 30.624 -1.584 RESID 29 (E): H 8.220 8.220 8.399 -0.179 RESID 30 (I): N 124.950 124.950 118.663 6.287 RESID 30 (I): HA 4.746 4.746 4.747 -0.001 RESID 30 (I): CA 55.714 55.714 57.460 -1.746 RESID 30 (I): CB 38.853 38.853 39.540 -0.687 RESID 30 (I): H 9.307 9.307 8.410 0.897 RESID 31 (P): HA 4.383 4.383 4.606 -0.223 RESID 31 (P): C 175.768 175.768 176.329 -0.561 RESID 31 (P): CA 62.782 62.782 62.839 -0.057 RESID 31 (P): CB 32.367 32.367 32.014 0.353 RESID 32 (S): N 114.522 114.522 117.117 -2.595 RESID 32 (S): HA 4.567 4.567 4.758 -0.191 RESID 32 (S): C 175.170 175.170 173.869 1.301 RESID 32 (S): CA 56.211 56.211 56.497 -0.286 RESID 32 (S): CB 65.701 65.701 65.951 -0.250 RESID 32 (S): H 7.835 7.835 8.199 -0.364 RESID 33 (E): N 118.001 118.001 119.719 -1.718 RESID 33 (E): HA 4.293 4.293 4.389 -0.096 RESID 33 (E): C 178.843 178.843 176.507 2.336 RESID 33 (E): CB 30.593 30.593 31.083 -0.490 RESID 33 (E): H 9.229 9.229 8.502 0.727 RESID 34 (D): N 122.097 122.097 119.245 2.852 RESID 34 (D): HA 4.272 4.272 4.477 -0.205 RESID 34 (D): C 175.680 175.680 177.542 -1.862 RESID 34 (D): CA 56.962 56.962 56.386 0.576 RESID 34 (D): CB 40.086 40.086 40.958 -0.872 RESID 34 (D): H 9.067 9.067 8.749 0.318 RESID 35 (D): N 115.678 115.678 118.670 -2.992 RESID 35 (D): HA 4.495 4.495 4.567 -0.072 RESID 35 (D): C 177.470 177.470 177.085 0.385 RESID 35 (D): CA 52.916 52.916 54.679 -1.763 RESID 35 (D): CB 39.813 39.813 41.455 -1.642 RESID 35 (D): H 7.701 7.701 8.344 -0.643 RESID 36 (G): N 107.781 107.781 105.684 2.097 RESID 36 (G): C 175.387 175.387 173.990 1.397 RESID 36 (G): CA 45.526 45.526 45.215 0.311 RESID 36 (G): H 8.211 8.211 7.641 0.570 RESID 37 (T): N 113.224 113.224 112.983 0.241 RESID 37 (T): HA 4.787 4.787 4.972 -0.185 RESID 37 (T): C 175.874 175.874 173.352 2.522 RESID 37 (T): CA 61.569 61.569 60.911 0.658 RESID 37 (T): CB 71.292 71.292 71.358 -0.066 RESID 37 (T): H 7.890 7.890 7.627 0.263 RESID 38 (V): N 117.698 117.698 119.753 -2.055 RESID 38 (V): HA 4.347 4.347 4.400 -0.053 RESID 38 (V): C 175.187 175.187 174.267 0.920 RESID 38 (V): CA 61.037 61.037 60.962 0.075 RESID 38 (V): CB 35.474 35.474 35.652 -0.178 RESID 38 (V): H 8.382 8.382 8.458 -0.076 RESID 39 (L): N 126.182 126.182 126.710 -0.528 RESID 39 (L): HA 4.499 4.499 4.317 0.182 RESID 39 (L): C 178.655 178.655 177.970 0.685 RESID 39 (L): CA 54.994 54.994 55.376 -0.382 RESID 39 (L): CB 40.660 40.660 42.510 -1.850 RESID 39 (L): H 8.516 8.516 8.604 -0.088 RESID 40 (L): N 125.652 125.652 125.510 0.142 RESID 40 (L): HA 3.973 3.973 4.082 -0.109 RESID 40 (L): C 178.620 178.620 179.077 -0.457 RESID 40 (L): CA 58.256 58.256 58.130 0.126 RESID 40 (L): CB 40.998 40.998 41.717 -0.719 RESID 40 (L): H 8.666 8.666 8.760 -0.094 RESID 41 (S): N 112.797 112.797 112.945 -0.148 RESID 41 (S): HA 4.359 4.359 4.195 0.164 RESID 41 (S): C 176.760 176.760 176.529 0.231 RESID 41 (S): CA 60.390 60.390 61.288 -0.899 RESID 41 (S): CB 62.032 62.032 62.870 -0.838 RESID 41 (S): H 8.758 8.758 8.386 0.372 RESID 42 (T): N 121.066 121.066 118.146 2.920 RESID 42 (T): HA 3.993 3.993 4.040 -0.047 RESID 42 (T): C 176.226 176.226 175.689 0.537 RESID 42 (T): CA 65.206 65.206 65.351 -0.145 RESID 42 (T): CB 67.912 67.912 68.795 -0.883 RESID 42 (T): H 7.461 7.461 7.463 -0.002 RESID 43 (V): N 120.996 120.996 121.350 -0.354 RESID 43 (V): HA 3.594 3.594 3.726 -0.132 RESID 43 (V): C 178.796 178.796 177.376 1.420 RESID 43 (V): CA 66.808 66.808 65.901 0.907 RESID 43 (V): CB 31.840 31.840 31.405 0.435 RESID 43 (V): H 7.288 7.288 7.368 -0.080 RESID 44 (T): N 113.305 113.305 110.618 2.687 RESID 44 (T): HA 4.202 4.202 4.313 -0.111 RESID 44 (T): C 176.337 176.337 175.594 0.743 RESID 44 (T): CA 64.358 64.358 64.573 -0.215 RESID 44 (T): CB 68.969 68.969 68.610 0.359 RESID 44 (T): H 9.189 9.189 7.686 1.503 RESID 45 (A): N 121.618 121.618 125.181 -3.563 RESID 45 (A): HA 4.049 4.049 3.993 0.056 RESID 45 (A): C 178.685 178.685 178.980 -0.295 RESID 45 (A): CA 54.626 54.626 54.639 -0.013 RESID 45 (A): CB 18.277 18.277 18.576 -0.299 RESID 45 (A): H 7.274 7.274 7.703 -0.429 RESID 46 (Q): N 112.595 112.595 114.722 -2.127 RESID 46 (Q): HA 4.130 4.130 4.299 -0.169 RESID 46 (Q): C 174.823 174.823 175.425 -0.602 RESID 46 (Q): CA 55.250 55.250 55.697 -0.446 RESID 46 (Q): CB 29.920 29.920 29.859 0.061 RESID 46 (Q): H 6.860 6.860 7.875 -1.015 RESID 47 (F): N 118.197 118.197 119.228 -1.031 RESID 47 (F): HA 4.965 4.965 5.095 -0.130 RESID 47 (F): CA 54.741 54.741 53.866 0.875 RESID 47 (F): CB 39.614 39.614 39.090 0.524 RESID 47 (F): H 8.344 8.344 7.644 0.700 RESID 48 (P): HA 4.440 4.440 4.495 -0.055 RESID 48 (P): C 178.626 178.626 177.999 0.627 RESID 48 (P): CA 64.340 64.340 63.722 0.618 RESID 48 (P): CB 31.446 31.446 31.930 -0.484 RESID 49 (G): N 111.697 111.697 111.365 0.332 RESID 49 (G): C 174.307 174.307 174.109 0.198 RESID 49 (G): CA 44.761 44.761 44.955 -0.194 RESID 49 (G): H 8.849 8.849 8.827 0.022 RESID 50 (A): N 122.602 122.602 121.734 0.868 RESID 50 (A): HA 3.828 3.828 4.570 -0.742 RESID 50 (A): C 177.534 177.534 176.288 1.246 RESID 50 (A): CA 53.406 53.406 52.019 1.387 RESID 50 (A): CB 20.390 20.390 19.073 1.317 RESID 50 (A): H 8.032 8.032 7.563 0.469 RESID 51 (C): N 114.410 114.410 123.565 -9.155 RESID 51 (C): HA 4.545 4.545 4.588 -0.043 RESID 51 (C): C 174.248 174.248 174.901 -0.653 RESID 51 (C): CA 57.407 57.407 59.844 -2.438 RESID 51 (C): CB 29.813 29.813 29.985 -0.172 RESID 51 (C): H 9.094 9.094 8.370 0.724 RESID 52 (G): N 106.620 106.620 107.832 -1.212 RESID 52 (G): C 170.769 170.769 172.123 -1.354 RESID 52 (G): CA 44.961 44.961 44.571 0.390 RESID 52 (G): H 7.467 7.467 8.242 -0.775 RESID 53 (L): N 117.961 117.961 122.632 -4.671 RESID 53 (L): HA 5.345 5.345 5.248 0.096 RESID 53 (L): C 175.563 175.563 176.214 -0.651 RESID 53 (L): CA 53.652 53.652 52.539 1.113 RESID 53 (L): CB 48.585 48.585 44.021 4.564 RESID 53 (L): H 8.900 8.900 8.356 0.544 RESID 54 (R): N 119.739 119.739 120.590 -0.851 RESID 54 (R): HA 5.611 5.611 4.430 1.181 RESID 54 (R): C 173.638 173.638 174.523 -0.885 RESID 54 (R): CA 54.447 54.447 54.437 0.010 RESID 54 (R): CB 34.538 34.538 34.095 0.443 RESID 54 (R): H 9.493 9.493 8.260 1.233 RESID 55 (Y): N 115.879 115.879 118.699 -2.820 RESID 55 (Y): HA 4.788 4.788 4.706 0.082 RESID 55 (Y): C 172.417 172.417 174.624 -2.207 RESID 55 (Y): CA 55.993 55.993 57.942 -1.949 RESID 55 (Y): CB 41.100 41.100 40.463 0.637 RESID 55 (Y): H 8.972 8.972 8.232 0.740 RESID 56 (R): N 121.380 121.380 124.640 -3.260 RESID 56 (R): HA 4.283 4.283 4.687 -0.404 RESID 56 (R): C 175.598 175.598 173.888 1.710 RESID 56 (R): CA 55.168 55.168 54.823 0.345 RESID 56 (R): CB 30.753 30.753 32.426 -1.673 RESID 56 (R): H 8.883 8.883 8.494 0.389 RESID 57 (N): N 127.980 127.980 125.446 2.534 RESID 57 (N): HA 4.808 4.808 5.213 -0.405 RESID 57 (N): CA 51.255 51.255 50.650 0.605 RESID 57 (N): CB 39.741 39.741 42.097 -2.356 RESID 57 (N): H 8.428 8.428 8.712 -0.284 RESID 58 (P): HA 4.293 4.293 4.494 -0.201 RESID 58 (P): C 177.241 177.241 177.815 -0.574 RESID 58 (P): CA 64.592 64.592 65.051 -0.459 RESID 58 (P): CB 32.288 32.288 32.156 0.132 RESID 59 (V): N 117.104 117.104 113.883 3.221 RESID 59 (V): HA 3.909 3.909 3.929 -0.020 RESID 59 (V): C 177.077 177.077 177.629 -0.552 RESID 59 (V): CA 64.722 64.722 65.127 -0.405 RESID 59 (V): CB 31.961 31.961 31.394 0.567 RESID 59 (V): H 7.965 7.965 7.864 0.101 RESID 60 (S): N 113.119 113.119 114.389 -1.270 RESID 60 (S): HA 4.427 4.427 4.273 0.154 RESID 60 (S): C 175.252 175.252 174.705 0.547 RESID 60 (S): CA 58.314 58.314 59.635 -1.321 RESID 60 (S): CB 65.134 65.134 63.376 1.758 RESID 60 (S): H 7.691 7.691 8.034 -0.343 RESID 61 (Q): N 115.138 115.138 116.515 -1.377 RESID 61 (Q): HA 3.860 3.860 4.046 -0.186 RESID 61 (Q): C 174.882 174.882 175.161 -0.279 RESID 61 (Q): CA 57.336 57.336 56.850 0.486 RESID 61 (Q): CB 26.000 26.000 26.376 -0.376 RESID 61 (Q): H 8.309 8.309 7.682 0.627 RESID 62 (C): N 116.568 116.568 117.076 -0.508 RESID 62 (C): HA 4.532 4.532 4.698 -0.166 RESID 62 (C): C 174.242 174.242 174.145 0.097 RESID 62 (C): CA 58.084 58.084 57.223 0.861 RESID 62 (C): CB 29.256 29.256 30.023 -0.767 RESID 62 (C): H 7.664 7.664 7.659 0.005 RESID 63 (M): N 122.627 122.627 120.935 1.692 RESID 63 (M): HA 4.095 4.095 4.761 -0.666 RESID 63 (M): C 176.437 176.437 174.695 1.742 RESID 63 (M): CA 54.992 54.992 54.657 0.334 RESID 63 (M): CB 32.828 32.828 33.179 -0.351 RESID 63 (M): H 8.733 8.733 8.486 0.247 RESID 64 (R): N 124.300 124.300 120.192 4.108 RESID 64 (R): HA 4.467 4.467 4.348 0.119 RESID 64 (R): C 174.618 174.618 175.626 -1.008 RESID 64 (R): CA 53.788 53.788 56.867 -3.079 RESID 64 (R): CB 33.535 33.535 31.624 1.911 RESID 64 (R): H 8.995 8.995 8.118 0.877 RESID 65 (G): N 122.716 122.716 107.096 15.620 RESID 65 (G): C 174.589 174.589 173.513 1.076 RESID 65 (G): H 8.474 8.474 8.247 0.227 RESID 66 (V): N 124.050 124.050 122.227 1.823 RESID 66 (V): HA 4.195 4.195 3.666 0.529 RESID 66 (V): C 176.220 176.220 175.925 0.295 RESID 66 (V): CA 62.477 62.477 63.635 -1.158 RESID 66 (V): CB 32.677 32.677 31.969 0.708 RESID 66 (V): H 8.313 8.313 7.580 0.733 RESID 67 (R): N 131.490 131.490 128.655 2.835 RESID 67 (R): HA 4.048 4.048 4.549 -0.501 RESID 67 (R): C 173.497 173.497 174.502 -1.005 RESID 67 (R): CA 58.376 58.376 55.123 3.253 RESID 67 (R): CB 30.932 30.932 31.922 -0.990 RESID 67 (R): H 9.314 9.314 7.953 1.361 RESID 68 (L): N 130.230 130.230 126.890 3.340 RESID 68 (L): HA 5.204 5.204 4.616 0.588 RESID 68 (L): C 175.950 175.950 174.728 1.222 RESID 68 (L): CA 53.814 53.814 54.015 -0.201 RESID 68 (L): CB 44.093 44.093 43.581 0.512 RESID 68 (L): H 8.299 8.299 8.577 -0.278 RESID 69 (V): N 127.090 127.090 126.927 0.163 RESID 69 (V): HA 4.327 4.327 4.440 -0.113 RESID 69 (V): C 176.155 176.155 175.295 0.860 RESID 69 (V): CA 61.354 61.354 60.888 0.466 RESID 69 (V): CB 35.105 35.105 34.099 1.006 RESID 69 (V): H 9.044 9.044 8.329 0.715 RESID 70 (E): N 128.672 128.672 125.828 2.844 RESID 70 (E): HA 3.916 3.916 3.973 -0.057 RESID 70 (E): C 175.891 175.891 176.268 -0.377 RESID 70 (E): CA 56.830 56.830 57.438 -0.608 RESID 70 (E): CB 27.190 27.190 28.220 -1.030 RESID 70 (E): H 9.646 9.646 9.275 0.371 RESID 71 (G): N 117.967 117.967 102.331 15.636 RESID 71 (G): C 173.327 173.327 173.852 -0.525 RESID 71 (G): CA 46.048 46.048 45.406 0.642 RESID 71 (G): H 8.417 8.417 8.178 0.239 RESID 72 (I): N 123.402 123.402 123.759 -0.357 RESID 72 (I): HA 4.237 4.237 4.363 -0.126 RESID 72 (I): C 174.882 174.882 176.113 -1.231 RESID 72 (I): CA 61.428 61.428 61.926 -0.498 RESID 72 (I): CB 38.851 38.851 37.665 1.186 RESID 72 (I): H 8.124 8.124 7.748 0.376 RESID 73 (L): N 129.380 129.380 130.422 -1.042 RESID 73 (L): HA 5.199 5.199 4.834 0.365 RESID 73 (L): C 175.932 175.932 176.975 -1.043 RESID 73 (L): CA 54.245 54.245 53.993 0.252 RESID 73 (L): CB 41.882 41.882 39.877 2.005 RESID 73 (L): H 9.353 9.353 8.603 0.750 RESID 74 (H): N 120.040 120.040 126.998 -6.958 RESID 74 (H): HA 4.611 4.611 4.702 -0.091 RESID 74 (H): C 172.371 172.371 173.131 -0.760 RESID 74 (H): CA 53.825 53.825 54.864 -1.039 RESID 74 (H): CB 30.851 30.851 32.208 -1.357 RESID 74 (H): H 8.541 8.541 8.794 -0.253 RESID 75 (A): N 125.980 125.980 128.924 -2.944 RESID 75 (A): HA 1.749 1.749 3.855 -2.106 RESID 75 (A): CA 49.937 49.937 48.618 1.319 RESID 75 (A): CB 15.948 15.948 17.894 -1.946 RESID 75 (A): H 8.413 8.413 8.199 0.214 RESID 76 (P): HA 4.282 4.282 4.196 0.086 RESID 76 (P): C 176.185 176.185 176.169 0.016 RESID 76 (P): CA 62.281 62.281 61.818 0.463 RESID 76 (P): CB 32.272 32.272 32.326 -0.054 RESID 77 (D): N 122.297 122.297 117.006 5.291 RESID 77 (D): HA 4.090 4.090 4.412 -0.322 RESID 77 (D): C 176.977 176.977 176.629 0.348 RESID 77 (D): CA 57.504 57.504 55.657 1.847 RESID 77 (D): CB 39.910 39.910 40.474 -0.564 RESID 77 (D): H 8.454 8.454 8.345 0.109 RESID 78 (A): N 118.586 118.586 121.511 -2.925 RESID 78 (A): HA 4.249 4.249 4.309 -0.060 RESID 78 (A): C 177.458 177.458 177.597 -0.139 RESID 78 (A): CA 52.724 52.724 52.523 0.201 RESID 78 (A): CB 18.746 18.746 20.118 -1.372 RESID 78 (A): H 8.032 8.032 7.584 0.448 RESID 79 (G): N 107.830 107.830 105.643 2.187 RESID 79 (G): C 172.928 172.928 173.387 -0.459 RESID 79 (G): CA 43.341 43.341 44.245 -0.904 RESID 79 (G): H 7.902 7.902 7.318 0.584 RESID 80 (W): N 119.474 119.474 122.479 -3.005 RESID 80 (W): HA 4.535 4.535 4.822 -0.287 RESID 80 (W): C 180.190 180.190 177.217 2.973 RESID 80 (W): CA 58.670 58.670 57.899 0.771 RESID 80 (W): CB 31.086 31.086 30.441 0.645 RESID 80 (W): H 8.389 8.389 8.360 0.029 RESID 81 (G): N 103.130 103.130 105.542 -2.412 RESID 81 (G): C 174.110 174.110 172.296 1.814 RESID 81 (G): CA 45.879 45.879 44.863 1.016 RESID 81 (G): H 8.519 8.519 8.357 0.162 RESID 82 (N): N 120.652 120.652 117.597 3.055 RESID 82 (N): HA 5.076 5.076 5.355 -0.279 RESID 82 (N): C 175.211 175.211 174.908 0.303 RESID 82 (N): CA 51.985 51.985 52.511 -0.526 RESID 82 (N): CB 38.657 38.657 39.280 -0.623 RESID 82 (N): H 8.800 8.800 8.595 0.205 RESID 83 (L): N 118.129 118.129 116.585 1.544 RESID 83 (L): HA 4.129 4.129 4.832 -0.703 RESID 83 (L): C 174.442 174.442 175.990 -1.548 RESID 83 (L): CA 54.799 54.799 53.233 1.566 RESID 83 (L): CB 41.857 41.857 42.671 -0.814 RESID 83 (L): H 6.883 6.883 7.652 -0.769 RESID 84 (V): N 118.316 118.316 117.481 0.835 RESID 84 (V): HA 4.055 4.055 4.394 -0.339 RESID 84 (V): C 174.630 174.630 175.034 -0.404 RESID 84 (V): CA 62.443 62.443 61.050 1.393 RESID 84 (V): CB 31.958 31.958 32.001 -0.043 RESID 84 (V): H 7.835 7.835 7.824 0.011 RESID 85 (Y): N 128.110 128.110 125.466 2.644 RESID 85 (Y): HA 4.697 4.697 5.326 -0.629 RESID 85 (Y): C 174.313 174.313 174.021 0.292 RESID 85 (Y): CA 58.121 58.121 54.775 3.346 RESID 85 (Y): CB 40.540 40.540 40.628 -0.088 RESID 85 (Y): H 8.886 8.886 9.003 -0.117 RESID 86 (V): N 122.593 122.593 123.766 -1.173 RESID 86 (V): HA 4.755 4.755 3.931 0.824 RESID 86 (V): C 176.531 176.531 176.083 0.448 RESID 86 (V): CA 59.999 59.999 59.759 0.240 RESID 86 (V): CB 33.419 33.419 32.124 1.295 RESID 86 (V): H 9.473 9.473 7.806 1.667 RESID 87 (V): N 124.298 124.298 125.135 -0.837 RESID 87 (V): HA 3.787 3.787 3.986 -0.199 RESID 87 (V): C 174.735 174.735 175.360 -0.625 RESID 87 (V): CA 63.726 63.726 62.641 1.085 RESID 87 (V): CB 32.723 32.723 32.165 0.558 RESID 87 (V): H 7.864 7.864 8.029 -0.165 RESID 88 (N): N 123.146 123.146 124.073 -0.927 RESID 88 (N): HA 4.774 4.774 4.748 0.026 RESID 88 (N): C 172.900 172.900 174.053 -1.153 RESID 88 (N): CA 51.332 51.332 52.282 -0.950 RESID 88 (N): CB 40.773 40.773 40.423 0.350 RESID 88 (N): H 7.786 7.786 8.085 -0.299 N HA C CA CB H RESID 4 (S): -1.816 0.180 -0.860 -1.957 0.529 -0.165 RESID 5 (H): 1.618 -0.071 -1.470 -1.842 -1.034 0.236 RESID 6 (H): 5.759 -0.193 -0.185 0.433 -1.991 0.743 RESID 7 (H): 3.164 0.055 -0.413 -1.182 -0.873 0.143 RESID 8 (H): -2.965 -0.179 0.399 -0.725 -0.923 0.001 RESID 9 (H): -0.200 0.074 0.576 -0.111 -1.138 0.495 RESID 10 (H): 3.004 0.088 -0.528 0.064 -2.855 0.517 RESID 11 (G): 2.670 ----- 0.655 0.365 ----- -0.066 RESID 12 (S): 0.954 -0.386 1.502 0.698 -1.455 0.439 RESID 13 (M): -0.114 -0.214 0.694 0.990 -0.922 0.053 RESID 14 (S): -4.782 -0.178 0.040 ----- ----- -0.438 RESID 15 (E): -1.574 -0.451 -0.307 -0.013 -1.500 -0.457 RESID 16 (Y): 3.801 0.006 0.526 0.709 0.083 -0.006 RESID 17 (I): -6.468 0.212 0.796 -0.348 1.154 0.901 RESID 18 (R): -6.108 -0.664 -0.275 1.193 0.377 0.298 RESID 19 (V): 3.254 -0.207 -0.487 0.404 -0.272 0.720 RESID 20 (T): 4.143 0.195 -1.865 -1.603 0.470 0.519 RESID 21 (E): 0.079 0.738 -1.085 -2.100 -1.220 -0.197 RESID 22 (D): 1.374 -0.060 -0.860 1.178 -0.523 0.466 RESID 23 (E): 4.803 -0.143 -0.951 0.706 -0.397 0.627 RESID 24 (N): -1.770 0.112 -0.794 -0.669 0.304 0.572 RESID 25 (D): -0.741 0.231 -0.550 -1.167 -1.004 -0.014 RESID 26 (E): -1.404 0.160 ----- -1.315 -0.748 0.090 RESID 27 (P): ----- 0.237 0.111 -0.605 1.576 ----- RESID 28 (I): -5.915 0.171 1.106 -0.449 0.254 1.315 RESID 29 (E): -6.205 -0.298 0.281 0.769 -1.584 -0.179 RESID 30 (I): 6.287 -0.001 ----- -1.746 -0.687 0.897 RESID 31 (P): ----- -0.223 -0.561 -0.057 0.353 ----- RESID 32 (S): -2.595 -0.191 1.301 -0.286 -0.250 -0.364 RESID 33 (E): -1.718 -0.096 2.336 ----- -0.490 0.727 RESID 34 (D): 2.852 -0.205 -1.862 0.576 -0.872 0.318 RESID 35 (D): -2.992 -0.072 0.385 -1.763 -1.642 -0.643 RESID 36 (G): 2.097 ----- 1.397 0.311 ----- 0.570 RESID 37 (T): 0.241 -0.185 2.522 0.658 -0.066 0.263 RESID 38 (V): -2.055 -0.053 0.920 0.075 -0.178 -0.076 RESID 39 (L): -0.528 0.182 0.685 -0.382 -1.850 -0.088 RESID 40 (L): 0.142 -0.109 -0.457 0.126 -0.719 -0.094 RESID 41 (S): -0.148 0.164 0.231 -0.899 -0.838 0.372 RESID 42 (T): 2.920 -0.047 0.537 -0.145 -0.883 -0.002 RESID 43 (V): -0.354 -0.132 1.420 0.907 0.435 -0.080 RESID 44 (T): 2.687 -0.111 0.743 -0.215 0.359 1.503 RESID 45 (A): -3.563 0.056 -0.295 -0.013 -0.299 -0.429 RESID 46 (Q): -2.127 -0.169 -0.602 -0.446 0.061 -1.015 RESID 47 (F): -1.031 -0.130 ----- 0.875 0.524 0.700 RESID 48 (P): ----- -0.055 0.627 0.618 -0.484 ----- RESID 49 (G): 0.332 ----- 0.198 -0.194 ----- 0.022 RESID 50 (A): 0.868 -0.742 1.246 1.387 1.317 0.469 RESID 51 (C): -9.155 -0.043 -0.653 -2.438 -0.172 0.724 RESID 52 (G): -1.212 ----- -1.354 0.390 ----- -0.775 RESID 53 (L): -4.671 0.096 -0.651 1.113 4.564 0.544 RESID 54 (R): -0.851 1.181 -0.885 0.010 0.443 1.233 RESID 55 (Y): -2.820 0.082 -2.207 -1.949 0.637 0.740 RESID 56 (R): -3.260 -0.404 1.710 0.345 -1.673 0.389 RESID 57 (N): 2.534 -0.405 ----- 0.605 -2.356 -0.284 RESID 58 (P): ----- -0.201 -0.574 -0.459 0.132 ----- RESID 59 (V): 3.221 -0.020 -0.552 -0.405 0.567 0.101 RESID 60 (S): -1.270 0.154 0.547 -1.321 1.758 -0.343 RESID 61 (Q): -1.377 -0.186 -0.279 0.486 -0.376 0.627 RESID 62 (C): -0.508 -0.166 0.097 0.861 -0.767 0.005 RESID 63 (M): 1.692 -0.666 1.742 0.334 -0.351 0.247 RESID 64 (R): 4.108 0.119 -1.008 -3.079 1.911 0.877 RESID 65 (G): 15.620 ----- 1.076 ----- ----- 0.227 RESID 66 (V): 1.823 0.529 0.295 -1.158 0.708 0.733 RESID 67 (R): 2.835 -0.501 -1.005 3.253 -0.990 1.361 RESID 68 (L): 3.340 0.588 1.222 -0.201 0.512 -0.278 RESID 69 (V): 0.163 -0.113 0.860 0.466 1.006 0.715 RESID 70 (E): 2.844 -0.057 -0.377 -0.608 -1.030 0.371 RESID 71 (G): 15.636 ----- -0.525 0.642 ----- 0.239 RESID 72 (I): -0.357 -0.126 -1.231 -0.498 1.186 0.376 RESID 73 (L): -1.042 0.365 -1.043 0.252 2.005 0.750 RESID 74 (H): -6.958 -0.091 -0.760 -1.039 -1.357 -0.253 RESID 75 (A): -2.944 -2.106 ----- 1.319 -1.946 0.214 RESID 76 (P): ----- 0.086 0.016 0.463 -0.054 ----- RESID 77 (D): 5.291 -0.322 0.348 1.847 -0.564 0.109 RESID 78 (A): -2.925 -0.060 -0.139 0.201 -1.372 0.448 RESID 79 (G): 2.187 ----- -0.459 -0.904 ----- 0.584 RESID 80 (W): -3.005 -0.287 2.973 0.771 0.645 0.029 RESID 81 (G): -2.412 ----- 1.814 1.016 ----- 0.162 RESID 82 (N): 3.055 -0.279 0.303 -0.526 -0.623 0.205 RESID 83 (L): 1.544 -0.703 -1.548 1.566 -0.814 -0.769 RESID 84 (V): 0.835 -0.339 -0.404 1.393 -0.043 0.011 RESID 85 (Y): 2.644 -0.629 0.292 3.346 -0.088 -0.117 RESID 86 (V): -1.173 0.824 0.448 0.240 1.295 1.667 RESID 87 (V): -0.837 -0.199 -0.625 1.085 0.558 -0.165 RESID 88 (N): -0.927 0.026 -1.153 -0.950 0.350 -0.299 DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 80 Average Difference: -0.219 +/- 3.986 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 95 Average Difference: 0.051 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 81 Average Difference: -0.026 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 83 Average Difference: 0.007 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 76 Average Difference: 0.213 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 80 Average Difference: -0.251 +/- 0.517 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.789 -1.028 RESID 3 (G): CA 45.130 45.130 45.058 0.072 RESID 4 (S): N 115.011 115.011 115.977 -0.966 RESID 4 (S): HA 4.304 4.304 4.323 -0.019 RESID 4 (S): C 174.600 174.600 174.336 0.264 RESID 4 (S): CA 57.900 57.900 59.573 -1.673 RESID 4 (S): CB 63.800 63.800 63.695 0.105 RESID 4 (S): H 8.185 8.185 8.229 -0.044 RESID 5 (H): N 120.326 120.326 118.627 1.699 RESID 5 (H): HA 4.602 4.602 4.743 -0.141 RESID 5 (H): C 174.200 174.200 174.549 -0.349 RESID 5 (H): CA 55.268 55.268 55.210 0.058 RESID 5 (H): CB 29.000 29.000 30.273 -1.273 RESID 5 (H): H 8.641 8.641 7.484 1.157 RESID 6 (H): N 119.478 119.478 121.312 -1.834 RESID 6 (H): HA 4.627 4.627 4.296 0.331 RESID 6 (H): C 174.100 174.100 175.005 -0.905 RESID 6 (H): CA 55.268 55.268 57.083 -1.815 RESID 6 (H): CB 29.300 29.300 30.133 -0.833 RESID 6 (H): H 8.555 8.555 8.278 0.277 RESID 7 (H): N 120.507 120.507 116.621 3.886 RESID 7 (H): HA 4.581 4.581 4.691 -0.110 RESID 7 (H): C 174.100 174.100 174.192 -0.092 RESID 7 (H): CA 55.268 55.268 54.541 0.728 RESID 7 (H): CB 29.300 29.300 31.948 -2.648 RESID 7 (H): H 8.777 8.777 7.784 0.993 RESID 8 (H): N 120.616 120.616 119.706 0.910 RESID 8 (H): HA 4.600 4.600 4.859 -0.259 RESID 8 (H): C 174.200 174.200 175.208 -1.008 RESID 8 (H): CA 55.268 55.268 56.436 -1.168 RESID 8 (H): CB 29.300 29.300 30.384 -1.083 RESID 8 (H): H 8.777 8.777 8.728 0.049 RESID 9 (H): N 121.131 121.131 123.965 -2.834 RESID 9 (H): HA 4.580 4.580 4.467 0.113 RESID 9 (H): C 173.990 173.990 174.900 -0.910 RESID 9 (H): CA 55.000 55.000 56.121 -1.121 RESID 9 (H): CB 29.400 29.400 30.647 -1.247 RESID 9 (H): H 8.785 8.785 9.000 -0.215 RESID 10 (H): N 121.437 121.437 119.510 1.927 RESID 10 (H): HA 4.594 4.594 4.368 0.226 RESID 10 (H): C 174.577 174.577 175.738 -1.161 RESID 10 (H): CA 55.268 55.268 57.369 -2.101 RESID 10 (H): CB 28.900 28.900 30.226 -1.326 RESID 10 (H): H 8.769 8.769 7.900 0.869 RESID 11 (G): N 111.579 111.579 113.788 -2.209 RESID 11 (G): C 174.184 174.184 173.286 0.898 RESID 11 (G): CA 45.340 45.340 44.703 0.637 RESID 11 (G): H 8.559 8.559 8.155 0.404 RESID 12 (S): N 115.987 115.987 114.519 1.468 RESID 12 (S): HA 4.407 4.407 4.589 -0.182 RESID 12 (S): C 174.817 174.817 174.688 0.129 RESID 12 (S): CA 58.529 58.529 57.044 1.485 RESID 12 (S): CB 63.780 63.780 64.480 -0.700 RESID 12 (S): H 8.353 8.353 7.756 0.597 RESID 13 (M): N 121.805 121.805 123.438 -1.633 RESID 13 (M): HA 4.521 4.521 4.448 0.073 RESID 13 (M): C 176.003 176.003 174.998 1.005 RESID 13 (M): CA 55.503 55.503 55.964 -0.461 RESID 13 (M): CB 32.843 32.843 33.445 -0.602 RESID 13 (M): H 8.432 8.432 8.317 0.115 RESID 14 (S): N 116.515 116.515 112.952 3.563 RESID 14 (S): HA 4.265 4.265 4.633 -0.368 RESID 14 (S): C 174.055 174.055 173.132 0.923 RESID 14 (S): H 8.205 8.205 8.108 0.097 RESID 15 (E): N 122.455 122.455 120.939 1.516 RESID 15 (E): HA 4.235 4.235 4.937 -0.702 RESID 15 (E): C 174.900 174.900 175.116 -0.216 RESID 15 (E): CA 55.628 55.628 55.418 0.210 RESID 15 (E): CB 30.225 30.225 33.372 -3.147 RESID 15 (E): H 8.292 8.292 8.875 -0.583 RESID 16 (Y): N 118.896 118.896 117.201 1.695 RESID 16 (Y): HA 5.061 5.061 4.950 0.111 RESID 16 (Y): C 174.935 174.935 174.465 0.470 RESID 16 (Y): CA 56.712 56.712 56.007 0.705 RESID 16 (Y): CB 41.507 41.507 40.919 0.588 RESID 16 (Y): H 7.955 7.955 8.193 -0.238 RESID 17 (I): N 115.711 115.711 121.456 -5.745 RESID 17 (I): HA 4.549 4.549 4.268 0.281 RESID 17 (I): C 174.747 174.747 174.047 0.700 RESID 17 (I): CA 59.442 59.442 59.855 -0.413 RESID 17 (I): CB 40.859 40.859 39.631 1.228 RESID 17 (I): H 8.890 8.890 7.959 0.931 RESID 18 (R): N 123.175 123.175 129.056 -5.881 RESID 18 (R): HA 4.880 4.880 5.398 -0.518 RESID 18 (R): C 174.988 174.988 175.222 -0.234 RESID 18 (R): CA 55.844 55.844 54.608 1.236 RESID 18 (R): CB 31.730 31.730 31.357 0.373 RESID 18 (R): H 8.636 8.636 8.275 0.361 RESID 19 (V): N 122.554 122.554 120.192 2.362 RESID 19 (V): HA 5.464 5.464 5.633 -0.169 RESID 19 (V): C 173.984 173.984 174.617 -0.633 RESID 19 (V): CA 59.894 59.894 59.811 0.083 RESID 19 (V): CB 35.709 35.709 36.061 -0.352 RESID 19 (V): H 8.916 8.916 8.161 0.755 RESID 20 (T): N 118.638 118.638 114.316 4.322 RESID 20 (T): HA 5.081 5.081 4.919 0.162 RESID 20 (T): C 172.312 172.312 174.535 -2.223 RESID 20 (T): CA 57.731 57.731 59.624 -1.893 RESID 20 (T): CB 71.835 71.835 71.675 0.160 RESID 20 (T): H 8.794 8.794 8.160 0.634 RESID 21 (E): N 124.307 124.307 124.279 0.028 RESID 21 (E): HA 4.174 4.174 3.627 0.547 RESID 21 (E): C 175.258 175.258 176.089 -0.831 RESID 21 (E): CA 56.900 56.900 58.593 -1.693 RESID 21 (E): CB 28.952 28.952 30.346 -1.393 RESID 21 (E): H 8.792 8.792 8.871 -0.079 RESID 22 (D): N 117.282 117.282 119.180 -1.898 RESID 22 (D): HA 4.604 4.604 4.772 -0.168 RESID 22 (D): C 175.387 175.387 177.157 -1.770 RESID 22 (D): CA 53.465 53.465 53.245 0.220 RESID 22 (D): CB 42.875 42.875 43.216 -0.341 RESID 22 (D): H 7.932 7.932 7.647 0.285 RESID 23 (E): N 123.785 123.785 122.136 1.649 RESID 23 (E): HA 3.938 3.938 3.960 -0.022 RESID 23 (E): C 176.062 176.062 176.681 -0.619 RESID 23 (E): CA 59.442 59.442 58.805 0.637 RESID 23 (E): CB 29.436 29.436 29.227 0.209 RESID 23 (E): H 9.232 9.232 8.800 0.432 RESID 24 (N): N 115.807 115.807 117.372 -1.565 RESID 24 (N): HA 4.688 4.688 4.622 0.066 RESID 24 (N): C 174.636 174.636 175.543 -0.907 RESID 24 (N): CA 53.898 53.898 54.249 -0.351 RESID 24 (N): CB 38.903 38.903 38.077 0.826 RESID 24 (N): H 8.694 8.694 8.443 0.251 RESID 25 (D): N 119.629 119.629 119.860 -0.231 RESID 25 (D): HA 4.955 4.955 4.787 0.168 RESID 25 (D): C 175.269 175.269 175.030 0.239 RESID 25 (D): CA 52.190 52.190 53.398 -1.208 RESID 25 (D): CB 40.792 40.792 42.604 -1.812 RESID 25 (D): H 7.987 7.987 7.471 0.516 RESID 26 (E): N 123.692 123.692 118.571 5.121 RESID 26 (E): HA 4.522 4.522 4.565 -0.043 RESID 26 (E): CA 54.120 54.120 54.083 0.037 RESID 26 (E): CB 28.899 28.899 30.459 -1.560 RESID 26 (E): H 8.718 8.718 8.440 0.278 RESID 27 (P): HA 4.729 4.729 4.460 0.269 RESID 27 (P): C 176.126 176.126 175.820 0.306 RESID 27 (P): CA 62.351 62.351 63.047 -0.696 RESID 27 (P): CB 33.519 33.519 31.884 1.635 RESID 28 (I): N 118.646 118.646 125.479 -6.833 RESID 28 (I): HA 4.474 4.474 4.215 0.259 RESID 28 (I): C 175.181 175.181 174.766 0.415 RESID 28 (I): CA 59.448 59.448 60.092 -0.644 RESID 28 (I): CB 40.626 40.626 40.181 0.445 RESID 28 (I): H 9.244 9.244 8.053 1.191 RESID 29 (E): N 120.763 120.763 127.919 -7.156 RESID 29 (E): HA 4.905 4.905 5.004 -0.099 RESID 29 (E): C 175.739 175.739 175.878 -0.139 RESID 29 (E): CA 55.288 55.288 55.539 -0.251 RESID 29 (E): CB 29.040 29.040 30.245 -1.205 RESID 29 (E): H 8.220 8.220 8.464 -0.244 RESID 30 (I): N 124.950 124.950 120.122 4.828 RESID 30 (I): HA 4.746 4.746 4.769 -0.023 RESID 30 (I): CA 55.714 55.714 57.524 -1.810 RESID 30 (I): CB 38.853 38.853 39.612 -0.759 RESID 30 (I): H 9.307 9.307 8.351 0.956 RESID 31 (P): HA 4.383 4.383 4.596 -0.213 RESID 31 (P): C 175.768 175.768 176.330 -0.562 RESID 31 (P): CA 62.782 62.782 62.839 -0.057 RESID 31 (P): CB 32.367 32.367 32.172 0.195 RESID 32 (S): N 114.522 114.522 116.430 -1.908 RESID 32 (S): HA 4.567 4.567 4.589 -0.022 RESID 32 (S): C 175.170 175.170 174.064 1.106 RESID 32 (S): CA 56.211 56.211 56.775 -0.564 RESID 32 (S): CB 65.701 65.701 65.642 0.059 RESID 32 (S): H 7.835 7.835 8.360 -0.525 RESID 33 (E): N 118.001 118.001 121.623 -3.622 RESID 33 (E): HA 4.293 4.293 4.225 0.068 RESID 33 (E): C 178.843 178.843 176.985 1.858 RESID 33 (E): CB 30.593 30.593 30.838 -0.245 RESID 33 (E): H 9.229 9.229 8.424 0.805 RESID 34 (D): N 122.097 122.097 118.897 3.200 RESID 34 (D): HA 4.272 4.272 4.404 -0.132 RESID 34 (D): C 175.680 175.680 177.646 -1.966 RESID 34 (D): CA 56.962 56.962 57.088 -0.126 RESID 34 (D): CB 40.086 40.086 40.970 -0.884 RESID 34 (D): H 9.067 9.067 8.776 0.291 RESID 35 (D): N 115.678 115.678 118.000 -2.322 RESID 35 (D): HA 4.495 4.495 4.463 0.032 RESID 35 (D): C 177.470 177.470 177.466 0.004 RESID 35 (D): CA 52.916 52.916 55.043 -2.127 RESID 35 (D): CB 39.813 39.813 40.575 -0.762 RESID 35 (D): H 7.701 7.701 7.907 -0.206 RESID 36 (G): N 107.781 107.781 106.222 1.559 RESID 36 (G): C 175.387 175.387 174.756 0.631 RESID 36 (G): CA 45.526 45.526 45.020 0.506 RESID 36 (G): H 8.211 8.211 7.721 0.490 RESID 37 (T): N 113.224 113.224 114.892 -1.668 RESID 37 (T): HA 4.787 4.787 5.075 -0.288 RESID 37 (T): C 175.874 175.874 173.874 2.000 RESID 37 (T): CA 61.569 61.569 61.136 0.433 RESID 37 (T): CB 71.292 71.292 70.790 0.502 RESID 37 (T): H 7.890 7.890 8.794 -0.904 RESID 38 (V): N 117.698 117.698 119.920 -2.222 RESID 38 (V): HA 4.347 4.347 4.381 -0.034 RESID 38 (V): C 175.187 175.187 174.428 0.759 RESID 38 (V): CA 61.037 61.037 60.965 0.072 RESID 38 (V): CB 35.474 35.474 35.209 0.265 RESID 38 (V): H 8.382 8.382 8.065 0.317 RESID 39 (L): N 126.182 126.182 127.131 -0.949 RESID 39 (L): HA 4.499 4.499 4.322 0.177 RESID 39 (L): C 178.655 178.655 177.921 0.734 RESID 39 (L): CA 54.994 54.994 55.253 -0.259 RESID 39 (L): CB 40.660 40.660 42.702 -2.042 RESID 39 (L): H 8.516 8.516 8.704 -0.188 RESID 40 (L): N 125.652 125.652 125.243 0.409 RESID 40 (L): HA 3.973 3.973 4.051 -0.078 RESID 40 (L): C 178.620 178.620 178.677 -0.057 RESID 40 (L): CA 58.256 58.256 57.903 0.353 RESID 40 (L): CB 40.998 40.998 41.603 -0.605 RESID 40 (L): H 8.666 8.666 8.865 -0.199 RESID 41 (S): N 112.797 112.797 112.300 0.497 RESID 41 (S): HA 4.359 4.359 4.227 0.132 RESID 41 (S): C 176.760 176.760 176.529 0.231 RESID 41 (S): CA 60.390 60.390 61.255 -0.865 RESID 41 (S): CB 62.032 62.032 62.957 -0.925 RESID 41 (S): H 8.758 8.758 8.192 0.566 RESID 42 (T): N 121.066 121.066 118.888 2.178 RESID 42 (T): HA 3.993 3.993 4.105 -0.112 RESID 42 (T): C 176.226 176.226 176.186 0.040 RESID 42 (T): CA 65.206 65.206 65.117 0.089 RESID 42 (T): CB 67.912 67.912 68.444 -0.532 RESID 42 (T): H 7.461 7.461 7.452 0.009 RESID 43 (V): N 120.996 120.996 120.715 0.281 RESID 43 (V): HA 3.594 3.594 3.612 -0.018 RESID 43 (V): C 178.796 178.796 177.243 1.553 RESID 43 (V): CA 66.808 66.808 66.420 0.388 RESID 43 (V): CB 31.840 31.840 31.789 0.051 RESID 43 (V): H 7.288 7.288 7.522 -0.234 RESID 44 (T): N 113.305 113.305 110.603 2.702 RESID 44 (T): HA 4.202 4.202 4.313 -0.111 RESID 44 (T): C 176.337 176.337 175.296 1.041 RESID 44 (T): CA 64.358 64.358 64.313 0.045 RESID 44 (T): CB 68.969 68.969 68.793 0.176 RESID 44 (T): H 9.189 9.189 7.605 1.584 RESID 45 (A): N 121.618 121.618 123.827 -2.209 RESID 45 (A): HA 4.049 4.049 4.091 -0.042 RESID 45 (A): C 178.685 178.685 178.808 -0.123 RESID 45 (A): CA 54.626 54.626 54.431 0.195 RESID 45 (A): CB 18.277 18.277 18.860 -0.583 RESID 45 (A): H 7.274 7.274 7.298 -0.024 RESID 46 (Q): N 112.595 112.595 113.288 -0.693 RESID 46 (Q): HA 4.130 4.130 4.286 -0.156 RESID 46 (Q): C 174.823 174.823 175.913 -1.090 RESID 46 (Q): CA 55.250 55.250 55.788 -0.538 RESID 46 (Q): CB 29.920 29.920 30.912 -0.992 RESID 46 (Q): H 6.860 6.860 7.566 -0.706 RESID 47 (F): N 118.197 118.197 118.942 -0.745 RESID 47 (F): HA 4.965 4.965 5.027 -0.062 RESID 47 (F): CA 54.741 54.741 53.697 1.044 RESID 47 (F): CB 39.614 39.614 38.498 1.115 RESID 47 (F): H 8.344 8.344 7.516 0.828 RESID 48 (P): HA 4.440 4.440 4.436 0.004 RESID 48 (P): C 178.626 178.626 177.523 1.103 RESID 48 (P): CA 64.340 64.340 63.423 0.917 RESID 48 (P): CB 31.446 31.446 32.313 -0.867 RESID 49 (G): N 111.697 111.697 110.086 1.611 RESID 49 (G): C 174.307 174.307 173.263 1.044 RESID 49 (G): CA 44.761 44.761 44.772 -0.011 RESID 49 (G): H 8.849 8.849 8.577 0.272 RESID 50 (A): N 122.602 122.602 121.554 1.048 RESID 50 (A): HA 3.828 3.828 4.255 -0.427 RESID 50 (A): C 177.534 177.534 176.203 1.331 RESID 50 (A): CA 53.406 53.406 51.989 1.417 RESID 50 (A): CB 20.390 20.390 19.066 1.324 RESID 50 (A): H 8.032 8.032 7.301 0.731 RESID 51 (C): N 114.410 114.410 123.415 -9.005 RESID 51 (C): HA 4.545 4.545 4.606 -0.061 RESID 51 (C): C 174.248 174.248 174.795 -0.547 RESID 51 (C): CA 57.407 57.407 59.999 -2.592 RESID 51 (C): CB 29.813 29.813 30.338 -0.525 RESID 51 (C): H 9.094 9.094 8.456 0.638 RESID 52 (G): N 106.620 106.620 107.236 -0.616 RESID 52 (G): C 170.769 170.769 171.897 -1.128 RESID 52 (G): CA 44.961 44.961 44.477 0.484 RESID 52 (G): H 7.467 7.467 7.976 -0.509 RESID 53 (L): N 117.961 117.961 121.923 -3.962 RESID 53 (L): HA 5.345 5.345 5.439 -0.094 RESID 53 (L): C 175.563 175.563 176.628 -1.065 RESID 53 (L): CA 53.652 53.652 53.322 0.330 RESID 53 (L): CB 48.585 48.585 45.279 3.306 RESID 53 (L): H 8.900 8.900 8.357 0.543 RESID 54 (R): N 119.739 119.739 118.767 0.972 RESID 54 (R): HA 5.611 5.611 4.565 1.046 RESID 54 (R): C 173.638 173.638 174.580 -0.942 RESID 54 (R): CA 54.447 54.447 54.274 0.173 RESID 54 (R): CB 34.538 34.538 34.255 0.283 RESID 54 (R): H 9.493 9.493 8.205 1.288 RESID 55 (Y): N 115.879 115.879 118.512 -2.633 RESID 55 (Y): HA 4.788 4.788 4.795 -0.007 RESID 55 (Y): C 172.417 172.417 175.134 -2.717 RESID 55 (Y): CA 55.993 55.993 57.494 -1.501 RESID 55 (Y): CB 41.100 41.100 39.988 1.112 RESID 55 (Y): H 8.972 8.972 7.977 0.995 RESID 56 (R): N 121.380 121.380 124.791 -3.411 RESID 56 (R): HA 4.283 4.283 4.713 -0.430 RESID 56 (R): C 175.598 175.598 173.776 1.822 RESID 56 (R): CA 55.168 55.168 54.587 0.581 RESID 56 (R): CB 30.753 30.753 31.898 -1.145 RESID 56 (R): H 8.883 8.883 8.444 0.439 RESID 57 (N): N 127.980 127.980 123.999 3.981 RESID 57 (N): HA 4.808 4.808 5.215 -0.407 RESID 57 (N): CA 51.255 51.255 50.072 1.183 RESID 57 (N): CB 39.741 39.741 41.547 -1.806 RESID 57 (N): H 8.428 8.428 8.577 -0.149 RESID 58 (P): HA 4.293 4.293 4.469 -0.176 RESID 58 (P): C 177.241 177.241 177.204 0.037 RESID 58 (P): CA 64.592 64.592 65.176 -0.584 RESID 58 (P): CB 32.288 32.288 32.171 0.117 RESID 59 (V): N 117.104 117.104 113.540 3.564 RESID 59 (V): HA 3.909 3.909 4.171 -0.262 RESID 59 (V): C 177.077 177.077 176.602 0.475 RESID 59 (V): CA 64.722 64.722 64.306 0.416 RESID 59 (V): CB 31.961 31.961 31.188 0.773 RESID 59 (V): H 7.965 7.965 7.930 0.035 RESID 60 (S): N 113.119 113.119 115.244 -2.125 RESID 60 (S): HA 4.427 4.427 4.459 -0.032 RESID 60 (S): C 175.252 175.252 174.318 0.934 RESID 60 (S): CA 58.314 58.314 58.968 -0.654 RESID 60 (S): CB 65.134 65.134 63.596 1.538 RESID 60 (S): H 7.691 7.691 7.793 -0.102 RESID 61 (Q): N 115.138 115.138 115.987 -0.849 RESID 61 (Q): HA 3.860 3.860 3.978 -0.118 RESID 61 (Q): C 174.882 174.882 174.897 -0.015 RESID 61 (Q): CA 57.336 57.336 56.645 0.690 RESID 61 (Q): CB 26.000 26.000 25.989 0.011 RESID 61 (Q): H 8.309 8.309 8.144 0.165 RESID 62 (C): N 116.568 116.568 112.662 3.906 RESID 62 (C): HA 4.532 4.532 4.185 0.347 RESID 62 (C): C 174.242 174.242 174.279 -0.037 RESID 62 (C): CA 58.084 58.084 59.464 -1.380 RESID 62 (C): CB 29.256 29.256 25.482 3.774 RESID 62 (C): H 7.664 7.664 8.180 -0.516 RESID 63 (M): N 122.627 122.627 118.240 4.387 RESID 63 (M): HA 4.095 4.095 4.503 -0.408 RESID 63 (M): C 176.437 176.437 176.334 0.103 RESID 63 (M): CA 54.992 54.992 56.598 -1.606 RESID 63 (M): CB 32.828 32.828 33.442 -0.614 RESID 63 (M): H 8.733 8.733 7.790 0.943 RESID 64 (R): N 124.300 124.300 118.287 6.013 RESID 64 (R): HA 4.467 4.467 4.810 -0.343 RESID 64 (R): C 174.618 174.618 175.236 -0.618 RESID 64 (R): CA 53.788 53.788 54.954 -1.166 RESID 64 (R): CB 33.535 33.535 33.588 -0.053 RESID 64 (R): H 8.995 8.995 7.814 1.181 RESID 65 (G): N 122.716 122.716 106.916 15.800 RESID 65 (G): C 174.589 174.589 172.670 1.919 RESID 65 (G): H 8.474 8.474 8.365 0.109 RESID 66 (V): N 124.050 124.050 119.618 4.432 RESID 66 (V): HA 4.195 4.195 3.734 0.461 RESID 66 (V): C 176.220 176.220 174.955 1.265 RESID 66 (V): CA 62.477 62.477 62.502 -0.025 RESID 66 (V): CB 32.677 32.677 32.810 -0.133 RESID 66 (V): H 8.313 8.313 7.684 0.629 RESID 67 (R): N 131.490 131.490 126.815 4.675 RESID 67 (R): HA 4.048 4.048 4.560 -0.512 RESID 67 (R): C 173.497 173.497 174.306 -0.809 RESID 67 (R): CA 58.376 58.376 54.427 3.949 RESID 67 (R): CB 30.932 30.932 32.311 -1.379 RESID 67 (R): H 9.314 9.314 7.954 1.360 RESID 68 (L): N 130.230 130.230 126.482 3.748 RESID 68 (L): HA 5.204 5.204 4.618 0.586 RESID 68 (L): C 175.950 175.950 174.805 1.145 RESID 68 (L): CA 53.814 53.814 53.979 -0.165 RESID 68 (L): CB 44.093 44.093 43.466 0.627 RESID 68 (L): H 8.299 8.299 8.595 -0.296 RESID 69 (V): N 127.090 127.090 126.951 0.139 RESID 69 (V): HA 4.327 4.327 4.439 -0.112 RESID 69 (V): C 176.155 176.155 175.269 0.886 RESID 69 (V): CA 61.354 61.354 60.815 0.539 RESID 69 (V): CB 35.105 35.105 34.081 1.024 RESID 69 (V): H 9.044 9.044 8.561 0.483 RESID 70 (E): N 128.672 128.672 125.838 2.834 RESID 70 (E): HA 3.916 3.916 3.972 -0.056 RESID 70 (E): C 175.891 175.891 176.247 -0.356 RESID 70 (E): CA 56.830 56.830 57.426 -0.596 RESID 70 (E): CB 27.190 27.190 28.181 -0.991 RESID 70 (E): H 9.646 9.646 9.281 0.365 RESID 71 (G): N 117.967 117.967 102.276 15.691 RESID 71 (G): C 173.327 173.327 173.868 -0.541 RESID 71 (G): CA 46.048 46.048 45.410 0.638 RESID 71 (G): H 8.417 8.417 8.173 0.244 RESID 72 (I): N 123.402 123.402 123.589 -0.187 RESID 72 (I): HA 4.237 4.237 4.429 -0.192 RESID 72 (I): C 174.882 174.882 176.105 -1.223 RESID 72 (I): CA 61.428 61.428 61.584 -0.156 RESID 72 (I): CB 38.851 38.851 37.793 1.058 RESID 72 (I): H 8.124 8.124 7.648 0.476 RESID 73 (L): N 129.380 129.380 130.438 -1.058 RESID 73 (L): HA 5.199 5.199 4.805 0.394 RESID 73 (L): C 175.932 175.932 177.093 -1.161 RESID 73 (L): CA 54.245 54.245 53.935 0.310 RESID 73 (L): CB 41.882 41.882 39.606 2.276 RESID 73 (L): H 9.353 9.353 8.375 0.978 RESID 74 (H): N 120.040 120.040 125.965 -5.925 RESID 74 (H): HA 4.611 4.611 4.612 -0.001 RESID 74 (H): C 172.371 172.371 173.684 -1.313 RESID 74 (H): CA 53.825 53.825 54.918 -1.093 RESID 74 (H): CB 30.851 30.851 32.131 -1.280 RESID 74 (H): H 8.541 8.541 8.571 -0.030 RESID 75 (A): N 125.980 125.980 129.081 -3.101 RESID 75 (A): HA 1.749 1.749 3.843 -2.094 RESID 75 (A): CA 49.937 49.937 48.846 1.091 RESID 75 (A): CB 15.948 15.948 17.936 -1.988 RESID 75 (A): H 8.413 8.413 8.196 0.217 RESID 76 (P): HA 4.282 4.282 4.204 0.078 RESID 76 (P): C 176.185 176.185 175.957 0.228 RESID 76 (P): CA 62.281 62.281 61.812 0.469 RESID 76 (P): CB 32.272 32.272 32.542 -0.270 RESID 77 (D): N 122.297 122.297 116.776 5.521 RESID 77 (D): HA 4.090 4.090 4.403 -0.313 RESID 77 (D): C 176.977 176.977 176.837 0.140 RESID 77 (D): CA 57.504 57.504 55.110 2.394 RESID 77 (D): CB 39.910 39.910 40.454 -0.544 RESID 77 (D): H 8.454 8.454 8.312 0.142 RESID 78 (A): N 118.586 118.586 121.028 -2.442 RESID 78 (A): HA 4.249 4.249 4.356 -0.107 RESID 78 (A): C 177.458 177.458 177.515 -0.057 RESID 78 (A): CA 52.724 52.724 52.377 0.347 RESID 78 (A): CB 18.746 18.746 20.088 -1.342 RESID 78 (A): H 8.032 8.032 7.659 0.373 RESID 79 (G): N 107.830 107.830 105.641 2.189 RESID 79 (G): C 172.928 172.928 173.314 -0.386 RESID 79 (G): CA 43.341 43.341 44.281 -0.940 RESID 79 (G): H 7.902 7.902 7.344 0.558 RESID 80 (W): N 119.474 119.474 122.411 -2.937 RESID 80 (W): HA 4.535 4.535 4.795 -0.260 RESID 80 (W): C 180.190 180.190 177.096 3.094 RESID 80 (W): CA 58.670 58.670 57.899 0.771 RESID 80 (W): CB 31.086 31.086 30.488 0.598 RESID 80 (W): H 8.389 8.389 8.397 -0.008 RESID 81 (G): N 103.130 103.130 105.721 -2.591 RESID 81 (G): C 174.110 174.110 172.300 1.810 RESID 81 (G): CA 45.879 45.879 44.821 1.058 RESID 81 (G): H 8.519 8.519 8.264 0.255 RESID 82 (N): N 120.652 120.652 118.773 1.879 RESID 82 (N): HA 5.076 5.076 5.277 -0.201 RESID 82 (N): C 175.211 175.211 174.919 0.292 RESID 82 (N): CA 51.985 51.985 52.419 -0.434 RESID 82 (N): CB 38.657 38.657 39.229 -0.572 RESID 82 (N): H 8.800 8.800 8.530 0.270 RESID 83 (L): N 118.129 118.129 116.746 1.383 RESID 83 (L): HA 4.129 4.129 4.739 -0.610 RESID 83 (L): C 174.442 174.442 175.017 -0.575 RESID 83 (L): CA 54.799 54.799 53.810 0.989 RESID 83 (L): CB 41.857 41.857 43.904 -2.047 RESID 83 (L): H 6.883 6.883 7.500 -0.617 RESID 84 (V): N 118.316 118.316 116.765 1.551 RESID 84 (V): HA 4.055 4.055 4.505 -0.450 RESID 84 (V): C 174.630 174.630 174.892 -0.262 RESID 84 (V): CA 62.443 62.443 61.933 0.510 RESID 84 (V): CB 31.958 31.958 32.739 -0.781 RESID 84 (V): H 7.835 7.835 7.779 0.056 RESID 85 (Y): N 128.110 128.110 125.624 2.486 RESID 85 (Y): HA 4.697 4.697 5.563 -0.866 RESID 85 (Y): C 174.313 174.313 174.428 -0.115 RESID 85 (Y): CA 58.121 58.121 54.715 3.406 RESID 85 (Y): CB 40.540 40.540 40.501 0.039 RESID 85 (Y): H 8.886 8.886 8.976 -0.090 RESID 86 (V): N 122.593 122.593 124.240 -1.647 RESID 86 (V): HA 4.755 4.755 4.007 0.748 RESID 86 (V): C 176.531 176.531 176.446 0.085 RESID 86 (V): CA 59.999 59.999 59.654 0.345 RESID 86 (V): CB 33.419 33.419 31.513 1.906 RESID 86 (V): H 9.473 9.473 7.936 1.537 RESID 87 (V): N 124.298 124.298 123.988 0.310 RESID 87 (V): HA 3.787 3.787 4.158 -0.371 RESID 87 (V): C 174.735 174.735 175.371 -0.636 RESID 87 (V): CA 63.726 63.726 63.114 0.612 RESID 87 (V): CB 32.723 32.723 32.465 0.258 RESID 87 (V): H 7.864 7.864 8.046 -0.182 RESID 88 (N): N 123.146 123.146 125.504 -2.358 RESID 88 (N): HA 4.774 4.774 5.087 -0.313 RESID 88 (N): C 172.900 172.900 173.339 -0.439 RESID 88 (N): CA 51.332 51.332 53.038 -1.706 RESID 88 (N): CB 40.773 40.773 40.458 0.315 RESID 88 (N): H 7.786 7.786 8.417 -0.631 N HA C CA CB H RESID 4 (S): -0.966 -0.019 0.264 -1.673 0.105 -0.044 RESID 5 (H): 1.699 -0.141 -0.349 0.058 -1.273 1.157 RESID 6 (H): -1.834 0.331 -0.905 -1.815 -0.833 0.277 RESID 7 (H): 3.886 -0.110 -0.092 0.728 -2.648 0.993 RESID 8 (H): 0.910 -0.259 -1.008 -1.168 -1.083 0.049 RESID 9 (H): -2.834 0.113 -0.910 -1.121 -1.247 -0.215 RESID 10 (H): 1.927 0.226 -1.161 -2.101 -1.326 0.869 RESID 11 (G): -2.209 ----- 0.898 0.637 ----- 0.404 RESID 12 (S): 1.468 -0.182 0.129 1.485 -0.700 0.597 RESID 13 (M): -1.633 0.073 1.005 -0.461 -0.602 0.115 RESID 14 (S): 3.563 -0.368 0.923 ----- ----- 0.097 RESID 15 (E): 1.516 -0.702 -0.216 0.210 -3.147 -0.583 RESID 16 (Y): 1.695 0.111 0.470 0.705 0.588 -0.238 RESID 17 (I): -5.745 0.281 0.700 -0.413 1.228 0.931 RESID 18 (R): -5.881 -0.518 -0.234 1.236 0.373 0.361 RESID 19 (V): 2.362 -0.169 -0.633 0.083 -0.352 0.755 RESID 20 (T): 4.322 0.162 -2.223 -1.893 0.160 0.634 RESID 21 (E): 0.028 0.547 -0.831 -1.693 -1.393 -0.079 RESID 22 (D): -1.898 -0.168 -1.770 0.220 -0.341 0.285 RESID 23 (E): 1.649 -0.022 -0.619 0.637 0.209 0.432 RESID 24 (N): -1.565 0.066 -0.907 -0.351 0.826 0.251 RESID 25 (D): -0.231 0.168 0.239 -1.208 -1.812 0.516 RESID 26 (E): 5.121 -0.043 ----- 0.037 -1.560 0.278 RESID 27 (P): ----- 0.269 0.306 -0.696 1.635 ----- RESID 28 (I): -6.833 0.259 0.415 -0.644 0.445 1.191 RESID 29 (E): -7.156 -0.099 -0.139 -0.251 -1.205 -0.244 RESID 30 (I): 4.828 -0.023 ----- -1.810 -0.759 0.956 RESID 31 (P): ----- -0.213 -0.562 -0.057 0.195 ----- RESID 32 (S): -1.908 -0.022 1.106 -0.564 0.059 -0.525 RESID 33 (E): -3.622 0.068 1.858 ----- -0.245 0.805 RESID 34 (D): 3.200 -0.132 -1.966 -0.126 -0.884 0.291 RESID 35 (D): -2.322 0.032 0.004 -2.127 -0.762 -0.206 RESID 36 (G): 1.559 ----- 0.631 0.506 ----- 0.490 RESID 37 (T): -1.668 -0.288 2.000 0.433 0.502 -0.904 RESID 38 (V): -2.222 -0.034 0.759 0.072 0.265 0.317 RESID 39 (L): -0.949 0.177 0.734 -0.259 -2.042 -0.188 RESID 40 (L): 0.409 -0.078 -0.057 0.353 -0.605 -0.199 RESID 41 (S): 0.497 0.132 0.231 -0.865 -0.925 0.566 RESID 42 (T): 2.178 -0.112 0.040 0.089 -0.532 0.009 RESID 43 (V): 0.281 -0.018 1.553 0.388 0.051 -0.234 RESID 44 (T): 2.702 -0.111 1.041 0.045 0.176 1.584 RESID 45 (A): -2.209 -0.042 -0.123 0.195 -0.583 -0.024 RESID 46 (Q): -0.693 -0.156 -1.090 -0.538 -0.992 -0.706 RESID 47 (F): -0.745 -0.062 ----- 1.044 1.115 0.828 RESID 48 (P): ----- 0.004 1.103 0.917 -0.867 ----- RESID 49 (G): 1.611 ----- 1.044 -0.011 ----- 0.272 RESID 50 (A): 1.048 -0.427 1.331 1.417 1.324 0.731 RESID 51 (C): -9.005 -0.061 -0.547 -2.592 -0.525 0.638 RESID 52 (G): -0.616 ----- -1.128 0.484 ----- -0.509 RESID 53 (L): -3.962 -0.094 -1.065 0.330 3.306 0.543 RESID 54 (R): 0.972 1.046 -0.942 0.173 0.283 1.288 RESID 55 (Y): -2.633 -0.007 -2.717 -1.501 1.112 0.995 RESID 56 (R): -3.411 -0.430 1.822 0.581 -1.145 0.439 RESID 57 (N): 3.981 -0.407 ----- 1.183 -1.806 -0.149 RESID 58 (P): ----- -0.176 0.037 -0.584 0.117 ----- RESID 59 (V): 3.564 -0.262 0.475 0.416 0.773 0.035 RESID 60 (S): -2.125 -0.032 0.934 -0.654 1.538 -0.102 RESID 61 (Q): -0.849 -0.118 -0.015 0.690 0.011 0.165 RESID 62 (C): 3.906 0.347 -0.037 -1.380 3.774 -0.516 RESID 63 (M): 4.387 -0.408 0.103 -1.606 -0.614 0.943 RESID 64 (R): 6.013 -0.343 -0.618 -1.166 -0.053 1.181 RESID 65 (G): 15.800 ----- 1.919 ----- ----- 0.109 RESID 66 (V): 4.432 0.461 1.265 -0.025 -0.133 0.629 RESID 67 (R): 4.675 -0.512 -0.809 3.949 -1.379 1.360 RESID 68 (L): 3.748 0.586 1.145 -0.165 0.627 -0.296 RESID 69 (V): 0.139 -0.112 0.886 0.539 1.024 0.483 RESID 70 (E): 2.834 -0.056 -0.356 -0.596 -0.991 0.365 RESID 71 (G): 15.691 ----- -0.541 0.638 ----- 0.244 RESID 72 (I): -0.187 -0.192 -1.223 -0.156 1.058 0.476 RESID 73 (L): -1.058 0.394 -1.161 0.310 2.276 0.978 RESID 74 (H): -5.925 -0.001 -1.313 -1.093 -1.280 -0.030 RESID 75 (A): -3.101 -2.094 ----- 1.091 -1.988 0.217 RESID 76 (P): ----- 0.078 0.228 0.469 -0.270 ----- RESID 77 (D): 5.521 -0.313 0.140 2.394 -0.544 0.142 RESID 78 (A): -2.442 -0.107 -0.057 0.347 -1.342 0.373 RESID 79 (G): 2.189 ----- -0.386 -0.940 ----- 0.558 RESID 80 (W): -2.937 -0.260 3.094 0.771 0.598 -0.008 RESID 81 (G): -2.591 ----- 1.810 1.058 ----- 0.255 RESID 82 (N): 1.879 -0.201 0.292 -0.434 -0.572 0.270 RESID 83 (L): 1.383 -0.610 -0.575 0.989 -2.047 -0.617 RESID 84 (V): 1.551 -0.450 -0.262 0.510 -0.781 0.056 RESID 85 (Y): 2.486 -0.866 -0.115 3.406 0.039 -0.090 RESID 86 (V): -1.647 0.748 0.085 0.345 1.906 1.537 RESID 87 (V): 0.310 -0.371 -0.636 0.612 0.258 -0.182 RESID 88 (N): -2.358 -0.313 -0.439 -1.706 0.315 -0.631 DATA CS_STAT_INFO N RMS: 4.002 ppm Count: 80 Average Difference: -0.424 +/- 4.005 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 95 Average Difference: 0.039 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 81 Average Difference: -0.015 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 83 Average Difference: 0.043 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 76 Average Difference: 0.209 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 80 Average Difference: -0.298 +/- 0.543 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 173.776 -0.015 RESID 3 (G): CA 45.130 45.130 44.921 0.209 RESID 4 (S): N 115.011 115.011 113.738 1.273 RESID 4 (S): HA 4.304 4.304 5.233 -0.929 RESID 4 (S): C 174.600 174.600 173.540 1.060 RESID 4 (S): CA 57.900 57.900 57.439 0.461 RESID 4 (S): CB 63.800 63.800 65.573 -1.773 RESID 4 (S): H 8.185 8.185 9.124 -0.939 RESID 5 (H): N 120.326 120.326 116.207 4.119 RESID 5 (H): HA 4.602 4.602 5.355 -0.753 RESID 5 (H): C 174.200 174.200 173.532 0.668 RESID 5 (H): CA 55.268 55.268 55.300 -0.032 RESID 5 (H): CB 29.000 29.000 31.060 -2.060 RESID 5 (H): H 8.641 8.641 9.017 -0.376 RESID 6 (H): N 119.478 119.478 117.868 1.610 RESID 6 (H): HA 4.627 4.627 5.185 -0.558 RESID 6 (H): C 174.100 174.100 173.836 0.264 RESID 6 (H): CA 55.268 55.268 55.064 0.204 RESID 6 (H): CB 29.300 29.300 32.344 -3.044 RESID 6 (H): H 8.555 8.555 9.547 -0.992 RESID 7 (H): N 120.507 120.507 118.993 1.514 RESID 7 (H): HA 4.581 4.581 4.747 -0.166 RESID 7 (H): C 174.100 174.100 173.878 0.222 RESID 7 (H): CA 55.268 55.268 55.057 0.211 RESID 7 (H): CB 29.300 29.300 32.007 -2.707 RESID 7 (H): H 8.777 8.777 8.634 0.143 RESID 8 (H): N 120.616 120.616 118.906 1.710 RESID 8 (H): HA 4.600 4.600 4.722 -0.122 RESID 8 (H): C 174.200 174.200 174.276 -0.076 RESID 8 (H): CA 55.268 55.268 56.149 -0.881 RESID 8 (H): CB 29.300 29.300 30.716 -1.416 RESID 8 (H): H 8.777 8.777 8.412 0.365 RESID 9 (H): N 121.131 121.131 123.808 -2.677 RESID 9 (H): HA 4.580 4.580 4.602 -0.022 RESID 9 (H): C 173.990 173.990 174.251 -0.261 RESID 9 (H): CA 55.000 55.000 56.026 -1.026 RESID 9 (H): CB 29.400 29.400 30.989 -1.589 RESID 9 (H): H 8.785 8.785 8.525 0.260 RESID 10 (H): N 121.437 121.437 122.365 -0.928 RESID 10 (H): HA 4.594 4.594 4.405 0.189 RESID 10 (H): C 174.577 174.577 175.514 -0.937 RESID 10 (H): CA 55.268 55.268 56.001 -0.733 RESID 10 (H): CB 28.900 28.900 30.833 -1.933 RESID 10 (H): H 8.769 8.769 8.350 0.419 RESID 11 (G): N 111.579 111.579 108.212 3.367 RESID 11 (G): C 174.184 174.184 173.922 0.262 RESID 11 (G): CA 45.340 45.340 45.773 -0.433 RESID 11 (G): H 8.559 8.559 8.929 -0.370 RESID 12 (S): N 115.987 115.987 115.514 0.473 RESID 12 (S): HA 4.407 4.407 4.814 -0.407 RESID 12 (S): C 174.817 174.817 173.140 1.677 RESID 12 (S): CA 58.529 58.529 57.216 1.313 RESID 12 (S): CB 63.780 63.780 65.154 -1.374 RESID 12 (S): H 8.353 8.353 8.007 0.346 RESID 13 (M): N 121.805 121.805 122.022 -0.217 RESID 13 (M): HA 4.521 4.521 4.529 -0.008 RESID 13 (M): C 176.003 176.003 175.735 0.268 RESID 13 (M): CA 55.503 55.503 55.353 0.149 RESID 13 (M): CB 32.843 32.843 33.467 -0.624 RESID 13 (M): H 8.432 8.432 8.278 0.154 RESID 14 (S): N 116.515 116.515 121.712 -5.197 RESID 14 (S): HA 4.265 4.265 4.378 -0.113 RESID 14 (S): C 174.055 174.055 174.218 -0.163 RESID 14 (S): H 8.205 8.205 8.477 -0.272 RESID 15 (E): N 122.455 122.455 127.591 -5.136 RESID 15 (E): HA 4.235 4.235 4.589 -0.354 RESID 15 (E): C 174.900 174.900 175.112 -0.212 RESID 15 (E): CA 55.628 55.628 55.045 0.583 RESID 15 (E): CB 30.225 30.225 32.445 -2.220 RESID 15 (E): H 8.292 8.292 8.704 -0.412 RESID 16 (Y): N 118.896 118.896 119.568 -0.672 RESID 16 (Y): HA 5.061 5.061 4.864 0.197 RESID 16 (Y): C 174.935 174.935 174.484 0.451 RESID 16 (Y): CA 56.712 56.712 55.880 0.832 RESID 16 (Y): CB 41.507 41.507 40.558 0.949 RESID 16 (Y): H 7.955 7.955 8.102 -0.147 RESID 17 (I): N 115.711 115.711 121.442 -5.731 RESID 17 (I): HA 4.549 4.549 4.446 0.103 RESID 17 (I): C 174.747 174.747 173.959 0.788 RESID 17 (I): CA 59.442 59.442 59.831 -0.389 RESID 17 (I): CB 40.859 40.859 40.072 0.787 RESID 17 (I): H 8.890 8.890 7.984 0.906 RESID 18 (R): N 123.175 123.175 129.364 -6.189 RESID 18 (R): HA 4.880 4.880 5.328 -0.448 RESID 18 (R): C 174.988 174.988 175.142 -0.154 RESID 18 (R): CA 55.844 55.844 54.609 1.235 RESID 18 (R): CB 31.730 31.730 31.260 0.470 RESID 18 (R): H 8.636 8.636 8.419 0.217 RESID 19 (V): N 122.554 122.554 118.928 3.626 RESID 19 (V): HA 5.464 5.464 5.659 -0.195 RESID 19 (V): C 173.984 173.984 174.936 -0.952 RESID 19 (V): CA 59.894 59.894 59.417 0.477 RESID 19 (V): CB 35.709 35.709 35.959 -0.250 RESID 19 (V): H 8.916 8.916 8.263 0.653 RESID 20 (T): N 118.638 118.638 115.570 3.068 RESID 20 (T): HA 5.081 5.081 4.921 0.160 RESID 20 (T): C 172.312 172.312 174.295 -1.983 RESID 20 (T): CA 57.731 57.731 59.790 -2.059 RESID 20 (T): CB 71.835 71.835 71.574 0.261 RESID 20 (T): H 8.794 8.794 8.266 0.528 RESID 21 (E): N 124.307 124.307 124.405 -0.098 RESID 21 (E): HA 4.174 4.174 3.437 0.737 RESID 21 (E): C 175.258 175.258 176.264 -1.006 RESID 21 (E): CA 56.900 56.900 58.936 -2.036 RESID 21 (E): CB 28.952 28.952 30.106 -1.154 RESID 21 (E): H 8.792 8.792 8.829 -0.037 RESID 22 (D): N 117.282 117.282 118.771 -1.489 RESID 22 (D): HA 4.604 4.604 4.725 -0.121 RESID 22 (D): C 175.387 175.387 176.638 -1.251 RESID 22 (D): CA 53.465 53.465 53.591 -0.126 RESID 22 (D): CB 42.875 42.875 42.816 0.059 RESID 22 (D): H 7.932 7.932 7.620 0.312 RESID 23 (E): N 123.785 123.785 124.690 -0.905 RESID 23 (E): HA 3.938 3.938 3.955 -0.017 RESID 23 (E): C 176.062 176.062 176.800 -0.738 RESID 23 (E): CA 59.442 59.442 58.781 0.661 RESID 23 (E): CB 29.436 29.436 29.367 0.069 RESID 23 (E): H 9.232 9.232 8.751 0.481 RESID 24 (N): N 115.807 115.807 116.484 -0.677 RESID 24 (N): HA 4.688 4.688 4.556 0.132 RESID 24 (N): C 174.636 174.636 175.532 -0.896 RESID 24 (N): CA 53.898 53.898 54.114 -0.216 RESID 24 (N): CB 38.903 38.903 38.140 0.763 RESID 24 (N): H 8.694 8.694 8.287 0.407 RESID 25 (D): N 119.629 119.629 120.689 -1.060 RESID 25 (D): HA 4.955 4.955 4.628 0.327 RESID 25 (D): C 175.269 175.269 175.147 0.122 RESID 25 (D): CA 52.190 52.190 53.589 -1.399 RESID 25 (D): CB 40.792 40.792 41.850 -1.058 RESID 25 (D): H 7.987 7.987 7.608 0.379 RESID 26 (E): N 123.692 123.692 118.457 5.235 RESID 26 (E): HA 4.522 4.522 4.573 -0.051 RESID 26 (E): CA 54.120 54.120 53.562 0.558 RESID 26 (E): CB 28.899 28.899 30.007 -1.108 RESID 26 (E): H 8.718 8.718 8.458 0.260 RESID 27 (P): HA 4.729 4.729 4.566 0.163 RESID 27 (P): C 176.126 176.126 175.659 0.467 RESID 27 (P): CA 62.351 62.351 62.802 -0.451 RESID 27 (P): CB 33.519 33.519 31.854 1.665 RESID 28 (I): N 118.646 118.646 124.952 -6.306 RESID 28 (I): HA 4.474 4.474 4.444 0.030 RESID 28 (I): C 175.181 175.181 173.714 1.467 RESID 28 (I): CA 59.448 59.448 58.769 0.679 RESID 28 (I): CB 40.626 40.626 40.909 -0.283 RESID 28 (I): H 9.244 9.244 7.968 1.276 RESID 29 (E): N 120.763 120.763 127.966 -7.203 RESID 29 (E): HA 4.905 4.905 5.107 -0.202 RESID 29 (E): C 175.739 175.739 175.664 0.075 RESID 29 (E): CA 55.288 55.288 54.752 0.535 RESID 29 (E): CB 29.040 29.040 30.246 -1.206 RESID 29 (E): H 8.220 8.220 8.477 -0.257 RESID 30 (I): N 124.950 124.950 118.601 6.349 RESID 30 (I): HA 4.746 4.746 4.743 0.003 RESID 30 (I): CA 55.714 55.714 57.514 -1.800 RESID 30 (I): CB 38.853 38.853 39.314 -0.461 RESID 30 (I): H 9.307 9.307 8.579 0.728 RESID 31 (P): HA 4.383 4.383 4.634 -0.251 RESID 31 (P): C 175.768 175.768 176.278 -0.510 RESID 31 (P): CA 62.782 62.782 62.906 -0.124 RESID 31 (P): CB 32.367 32.367 32.244 0.123 RESID 32 (S): N 114.522 114.522 116.386 -1.864 RESID 32 (S): HA 4.567 4.567 4.512 0.055 RESID 32 (S): C 175.170 175.170 173.703 1.467 RESID 32 (S): CA 56.211 56.211 56.566 -0.356 RESID 32 (S): CB 65.701 65.701 65.401 0.300 RESID 32 (S): H 7.835 7.835 8.253 -0.418 RESID 33 (E): N 118.001 118.001 120.782 -2.781 RESID 33 (E): HA 4.293 4.293 4.383 -0.090 RESID 33 (E): C 178.843 178.843 177.811 1.032 RESID 33 (E): CB 30.593 30.593 30.596 -0.003 RESID 33 (E): H 9.229 9.229 8.384 0.845 RESID 34 (D): N 122.097 122.097 121.262 0.835 RESID 34 (D): HA 4.272 4.272 4.508 -0.236 RESID 34 (D): C 175.680 175.680 177.248 -1.568 RESID 34 (D): CA 56.962 56.962 56.440 0.522 RESID 34 (D): CB 40.086 40.086 40.782 -0.696 RESID 34 (D): H 9.067 9.067 8.960 0.107 RESID 35 (D): N 115.678 115.678 118.208 -2.530 RESID 35 (D): HA 4.495 4.495 4.556 -0.061 RESID 35 (D): C 177.470 177.470 177.187 0.283 RESID 35 (D): CA 52.916 52.916 55.021 -2.105 RESID 35 (D): CB 39.813 39.813 41.581 -1.768 RESID 35 (D): H 7.701 7.701 8.292 -0.591 RESID 36 (G): N 107.781 107.781 105.723 2.058 RESID 36 (G): C 175.387 175.387 174.043 1.344 RESID 36 (G): CA 45.526 45.526 45.670 -0.144 RESID 36 (G): H 8.211 8.211 7.896 0.315 RESID 37 (T): N 113.224 113.224 112.730 0.494 RESID 37 (T): HA 4.787 4.787 4.857 -0.070 RESID 37 (T): C 175.874 175.874 173.688 2.186 RESID 37 (T): CA 61.569 61.569 60.749 0.820 RESID 37 (T): CB 71.292 71.292 70.820 0.472 RESID 37 (T): H 7.890 7.890 7.676 0.214 RESID 38 (V): N 117.698 117.698 120.079 -2.381 RESID 38 (V): HA 4.347 4.347 4.367 -0.020 RESID 38 (V): C 175.187 175.187 174.358 0.829 RESID 38 (V): CA 61.037 61.037 61.107 -0.070 RESID 38 (V): CB 35.474 35.474 34.791 0.682 RESID 38 (V): H 8.382 8.382 8.316 0.066 RESID 39 (L): N 126.182 126.182 127.547 -1.365 RESID 39 (L): HA 4.499 4.499 4.235 0.264 RESID 39 (L): C 178.655 178.655 177.609 1.046 RESID 39 (L): CA 54.994 54.994 55.234 -0.241 RESID 39 (L): CB 40.660 40.660 43.206 -2.546 RESID 39 (L): H 8.516 8.516 8.677 -0.161 RESID 40 (L): N 125.652 125.652 126.120 -0.468 RESID 40 (L): HA 3.973 3.973 4.033 -0.060 RESID 40 (L): C 178.620 178.620 178.725 -0.105 RESID 40 (L): CA 58.256 58.256 57.341 0.915 RESID 40 (L): CB 40.998 40.998 41.628 -0.630 RESID 40 (L): H 8.666 8.666 8.753 -0.087 RESID 41 (S): N 112.797 112.797 112.895 -0.098 RESID 41 (S): HA 4.359 4.359 4.240 0.119 RESID 41 (S): C 176.760 176.760 176.498 0.262 RESID 41 (S): CA 60.390 60.390 61.305 -0.915 RESID 41 (S): CB 62.032 62.032 62.776 -0.744 RESID 41 (S): H 8.758 8.758 8.290 0.468 RESID 42 (T): N 121.066 121.066 119.044 2.022 RESID 42 (T): HA 3.993 3.993 4.087 -0.094 RESID 42 (T): C 176.226 176.226 175.655 0.571 RESID 42 (T): CA 65.206 65.206 66.269 -1.063 RESID 42 (T): CB 67.912 67.912 68.821 -0.909 RESID 42 (T): H 7.461 7.461 7.653 -0.192 RESID 43 (V): N 120.996 120.996 120.940 0.056 RESID 43 (V): HA 3.594 3.594 3.571 0.023 RESID 43 (V): C 178.796 178.796 177.167 1.629 RESID 43 (V): CA 66.808 66.808 66.499 0.309 RESID 43 (V): CB 31.840 31.840 31.826 0.014 RESID 43 (V): H 7.288 7.288 7.401 -0.113 RESID 44 (T): N 113.305 113.305 110.564 2.741 RESID 44 (T): HA 4.202 4.202 4.392 -0.190 RESID 44 (T): C 176.337 176.337 175.354 0.983 RESID 44 (T): CA 64.358 64.358 64.344 0.014 RESID 44 (T): CB 68.969 68.969 68.875 0.094 RESID 44 (T): H 9.189 9.189 7.629 1.560 RESID 45 (A): N 121.618 121.618 123.820 -2.202 RESID 45 (A): HA 4.049 4.049 4.017 0.032 RESID 45 (A): C 178.685 178.685 178.732 -0.047 RESID 45 (A): CA 54.626 54.626 54.376 0.250 RESID 45 (A): CB 18.277 18.277 18.584 -0.307 RESID 45 (A): H 7.274 7.274 7.153 0.121 RESID 46 (Q): N 112.595 112.595 114.664 -2.069 RESID 46 (Q): HA 4.130 4.130 4.295 -0.165 RESID 46 (Q): C 174.823 174.823 175.642 -0.819 RESID 46 (Q): CA 55.250 55.250 55.792 -0.542 RESID 46 (Q): CB 29.920 29.920 30.166 -0.246 RESID 46 (Q): H 6.860 6.860 7.603 -0.743 RESID 47 (F): N 118.197 118.197 118.761 -0.564 RESID 47 (F): HA 4.965 4.965 5.086 -0.121 RESID 47 (F): CA 54.741 54.741 53.650 1.091 RESID 47 (F): CB 39.614 39.614 39.054 0.560 RESID 47 (F): H 8.344 8.344 7.601 0.743 RESID 48 (P): HA 4.440 4.440 4.496 -0.056 RESID 48 (P): C 178.626 178.626 178.012 0.614 RESID 48 (P): CA 64.340 64.340 63.724 0.616 RESID 48 (P): CB 31.446 31.446 31.946 -0.500 RESID 49 (G): N 111.697 111.697 111.321 0.376 RESID 49 (G): C 174.307 174.307 174.151 0.156 RESID 49 (G): CA 44.761 44.761 44.953 -0.192 RESID 49 (G): H 8.849 8.849 8.824 0.025 RESID 50 (A): N 122.602 122.602 121.867 0.735 RESID 50 (A): HA 3.828 3.828 4.521 -0.693 RESID 50 (A): C 177.534 177.534 176.311 1.223 RESID 50 (A): CA 53.406 53.406 52.002 1.404 RESID 50 (A): CB 20.390 20.390 18.953 1.437 RESID 50 (A): H 8.032 8.032 7.562 0.470 RESID 51 (C): N 114.410 114.410 124.309 -9.899 RESID 51 (C): HA 4.545 4.545 4.586 -0.041 RESID 51 (C): C 174.248 174.248 174.958 -0.710 RESID 51 (C): CA 57.407 57.407 59.630 -2.223 RESID 51 (C): CB 29.813 29.813 29.892 -0.079 RESID 51 (C): H 9.094 9.094 8.446 0.648 RESID 52 (G): N 106.620 106.620 107.719 -1.099 RESID 52 (G): C 170.769 170.769 172.102 -1.333 RESID 52 (G): CA 44.961 44.961 44.456 0.505 RESID 52 (G): H 7.467 7.467 8.243 -0.776 RESID 53 (L): N 117.961 117.961 122.342 -4.381 RESID 53 (L): HA 5.345 5.345 5.068 0.277 RESID 53 (L): C 175.563 175.563 176.471 -0.908 RESID 53 (L): CA 53.652 53.652 52.577 1.075 RESID 53 (L): CB 48.585 48.585 43.682 4.903 RESID 53 (L): H 8.900 8.900 8.417 0.483 RESID 54 (R): N 119.739 119.739 121.181 -1.442 RESID 54 (R): HA 5.611 5.611 4.724 0.887 RESID 54 (R): C 173.638 173.638 174.888 -1.250 RESID 54 (R): CA 54.447 54.447 54.416 0.031 RESID 54 (R): CB 34.538 34.538 33.837 0.701 RESID 54 (R): H 9.493 9.493 8.154 1.339 RESID 55 (Y): N 115.879 115.879 118.445 -2.566 RESID 55 (Y): HA 4.788 4.788 4.737 0.051 RESID 55 (Y): C 172.417 172.417 174.473 -2.056 RESID 55 (Y): CA 55.993 55.993 57.806 -1.813 RESID 55 (Y): CB 41.100 41.100 40.200 0.900 RESID 55 (Y): H 8.972 8.972 8.495 0.477 RESID 56 (R): N 121.380 121.380 123.400 -2.020 RESID 56 (R): HA 4.283 4.283 4.799 -0.516 RESID 56 (R): C 175.598 175.598 174.247 1.351 RESID 56 (R): CA 55.168 55.168 54.330 0.838 RESID 56 (R): CB 30.753 30.753 33.174 -2.421 RESID 56 (R): H 8.883 8.883 8.556 0.327 RESID 57 (N): N 127.980 127.980 125.368 2.612 RESID 57 (N): HA 4.808 4.808 5.288 -0.480 RESID 57 (N): CA 51.255 51.255 51.089 0.166 RESID 57 (N): CB 39.741 39.741 41.544 -1.803 RESID 57 (N): H 8.428 8.428 8.402 0.026 RESID 58 (P): HA 4.293 4.293 4.418 -0.125 RESID 58 (P): C 177.241 177.241 177.031 0.210 RESID 58 (P): CA 64.592 64.592 64.876 -0.284 RESID 58 (P): CB 32.288 32.288 31.814 0.474 RESID 59 (V): N 117.104 117.104 114.344 2.760 RESID 59 (V): HA 3.909 3.909 4.139 -0.230 RESID 59 (V): C 177.077 177.077 176.464 0.613 RESID 59 (V): CA 64.722 64.722 64.038 0.684 RESID 59 (V): CB 31.961 31.961 31.688 0.273 RESID 59 (V): H 7.965 7.965 7.903 0.062 RESID 60 (S): N 113.119 113.119 114.559 -1.440 RESID 60 (S): HA 4.427 4.427 4.402 0.025 RESID 60 (S): C 175.252 175.252 174.110 1.142 RESID 60 (S): CA 58.314 58.314 58.849 -0.535 RESID 60 (S): CB 65.134 65.134 63.632 1.502 RESID 60 (S): H 7.691 7.691 7.687 0.004 RESID 61 (Q): N 115.138 115.138 115.692 -0.554 RESID 61 (Q): HA 3.860 3.860 3.985 -0.125 RESID 61 (Q): C 174.882 174.882 175.138 -0.256 RESID 61 (Q): CA 57.336 57.336 56.781 0.555 RESID 61 (Q): CB 26.000 26.000 26.464 -0.464 RESID 61 (Q): H 8.309 8.309 8.212 0.097 RESID 62 (C): N 116.568 116.568 117.365 -0.797 RESID 62 (C): HA 4.532 4.532 4.542 -0.010 RESID 62 (C): C 174.242 174.242 174.124 0.118 RESID 62 (C): CA 58.084 58.084 58.094 -0.010 RESID 62 (C): CB 29.256 29.256 29.932 -0.676 RESID 62 (C): H 7.664 7.664 7.800 -0.136 RESID 63 (M): N 122.627 122.627 121.792 0.835 RESID 63 (M): HA 4.095 4.095 4.803 -0.708 RESID 63 (M): C 176.437 176.437 174.870 1.567 RESID 63 (M): CA 54.992 54.992 54.363 0.629 RESID 63 (M): CB 32.828 32.828 32.791 0.037 RESID 63 (M): H 8.733 8.733 8.382 0.351 RESID 64 (R): N 124.300 124.300 121.176 3.124 RESID 64 (R): HA 4.467 4.467 4.247 0.220 RESID 64 (R): C 174.618 174.618 175.960 -1.342 RESID 64 (R): CA 53.788 53.788 57.139 -3.351 RESID 64 (R): CB 33.535 33.535 31.557 1.978 RESID 64 (R): H 8.995 8.995 7.777 1.218 RESID 65 (G): N 122.716 122.716 105.864 16.852 RESID 65 (G): C 174.589 174.589 173.092 1.497 RESID 65 (G): H 8.474 8.474 8.360 0.114 RESID 66 (V): N 124.050 124.050 120.735 3.315 RESID 66 (V): HA 4.195 4.195 3.729 0.466 RESID 66 (V): C 176.220 176.220 175.882 0.338 RESID 66 (V): CA 62.477 62.477 62.434 0.043 RESID 66 (V): CB 32.677 32.677 32.035 0.641 RESID 66 (V): H 8.313 8.313 7.952 0.361 RESID 67 (R): N 131.490 131.490 128.818 2.672 RESID 67 (R): HA 4.048 4.048 4.402 -0.354 RESID 67 (R): C 173.497 173.497 174.642 -1.145 RESID 67 (R): CA 58.376 58.376 55.571 2.805 RESID 67 (R): CB 30.932 30.932 31.411 -0.479 RESID 67 (R): H 9.314 9.314 7.928 1.386 RESID 68 (L): N 130.230 130.230 127.139 3.091 RESID 68 (L): HA 5.204 5.204 4.583 0.621 RESID 68 (L): C 175.950 175.950 175.053 0.897 RESID 68 (L): CA 53.814 53.814 54.117 -0.303 RESID 68 (L): CB 44.093 44.093 43.237 0.856 RESID 68 (L): H 8.299 8.299 8.579 -0.280 RESID 69 (V): N 127.090 127.090 127.849 -0.759 RESID 69 (V): HA 4.327 4.327 4.300 0.027 RESID 69 (V): C 176.155 176.155 175.444 0.711 RESID 69 (V): CA 61.354 61.354 61.537 -0.183 RESID 69 (V): CB 35.105 35.105 32.764 2.341 RESID 69 (V): H 9.044 9.044 8.957 0.087 RESID 70 (E): N 128.672 128.672 126.003 2.669 RESID 70 (E): HA 3.916 3.916 3.943 -0.027 RESID 70 (E): C 175.891 175.891 176.419 -0.528 RESID 70 (E): CA 56.830 56.830 57.311 -0.481 RESID 70 (E): CB 27.190 27.190 27.573 -0.383 RESID 70 (E): H 9.646 9.646 9.460 0.186 RESID 71 (G): N 117.967 117.967 102.003 15.964 RESID 71 (G): C 173.327 173.327 174.382 -1.055 RESID 71 (G): CA 46.048 46.048 45.369 0.679 RESID 71 (G): H 8.417 8.417 8.249 0.168 RESID 72 (I): N 123.402 123.402 124.217 -0.815 RESID 72 (I): HA 4.237 4.237 4.242 -0.005 RESID 72 (I): C 174.882 174.882 176.021 -1.139 RESID 72 (I): CA 61.428 61.428 62.178 -0.750 RESID 72 (I): CB 38.851 38.851 37.723 1.128 RESID 72 (I): H 8.124 8.124 7.992 0.132 RESID 73 (L): N 129.380 129.380 130.529 -1.149 RESID 73 (L): HA 5.199 5.199 4.881 0.318 RESID 73 (L): C 175.932 175.932 177.018 -1.086 RESID 73 (L): CA 54.245 54.245 53.917 0.328 RESID 73 (L): CB 41.882 41.882 39.672 2.210 RESID 73 (L): H 9.353 9.353 8.699 0.654 RESID 74 (H): N 120.040 120.040 126.872 -6.832 RESID 74 (H): HA 4.611 4.611 4.694 -0.083 RESID 74 (H): C 172.371 172.371 173.141 -0.770 RESID 74 (H): CA 53.825 53.825 54.900 -1.075 RESID 74 (H): CB 30.851 30.851 32.157 -1.306 RESID 74 (H): H 8.541 8.541 8.630 -0.089 RESID 75 (A): N 125.980 125.980 128.869 -2.889 RESID 75 (A): HA 1.749 1.749 3.829 -2.080 RESID 75 (A): CA 49.937 49.937 48.789 1.148 RESID 75 (A): CB 15.948 15.948 17.727 -1.779 RESID 75 (A): H 8.413 8.413 8.206 0.207 RESID 76 (P): HA 4.282 4.282 4.201 0.081 RESID 76 (P): C 176.185 176.185 176.039 0.146 RESID 76 (P): CA 62.281 62.281 61.943 0.338 RESID 76 (P): CB 32.272 32.272 32.406 -0.133 RESID 77 (D): N 122.297 122.297 116.813 5.484 RESID 77 (D): HA 4.090 4.090 4.418 -0.328 RESID 77 (D): C 176.977 176.977 176.811 0.166 RESID 77 (D): CA 57.504 57.504 55.537 1.967 RESID 77 (D): CB 39.910 39.910 40.445 -0.535 RESID 77 (D): H 8.454 8.454 8.280 0.174 RESID 78 (A): N 118.586 118.586 120.871 -2.285 RESID 78 (A): HA 4.249 4.249 4.372 -0.123 RESID 78 (A): C 177.458 177.458 177.668 -0.210 RESID 78 (A): CA 52.724 52.724 52.269 0.455 RESID 78 (A): CB 18.746 18.746 19.987 -1.241 RESID 78 (A): H 8.032 8.032 7.607 0.425 RESID 79 (G): N 107.830 107.830 105.087 2.743 RESID 79 (G): C 172.928 172.928 173.888 -0.960 RESID 79 (G): CA 43.341 43.341 44.274 -0.933 RESID 79 (G): H 7.902 7.902 7.213 0.689 RESID 80 (W): N 119.474 119.474 123.025 -3.551 RESID 80 (W): HA 4.535 4.535 4.835 -0.300 RESID 80 (W): C 180.190 180.190 177.485 2.705 RESID 80 (W): CA 58.670 58.670 57.983 0.687 RESID 80 (W): CB 31.086 31.086 30.692 0.394 RESID 80 (W): H 8.389 8.389 7.853 0.536 RESID 81 (G): N 103.130 103.130 105.496 -2.366 RESID 81 (G): C 174.110 174.110 172.855 1.255 RESID 81 (G): CA 45.879 45.879 44.982 0.897 RESID 81 (G): H 8.519 8.519 8.199 0.320 RESID 82 (N): N 120.652 120.652 119.462 1.190 RESID 82 (N): HA 5.076 5.076 5.294 -0.218 RESID 82 (N): C 175.211 175.211 175.453 -0.242 RESID 82 (N): CA 51.985 51.985 52.201 -0.216 RESID 82 (N): CB 38.657 38.657 38.077 0.580 RESID 82 (N): H 8.800 8.800 8.474 0.326 RESID 83 (L): N 118.129 118.129 117.597 0.532 RESID 83 (L): HA 4.129 4.129 4.936 -0.807 RESID 83 (L): C 174.442 174.442 175.809 -1.367 RESID 83 (L): CA 54.799 54.799 54.059 0.739 RESID 83 (L): CB 41.857 41.857 42.628 -0.771 RESID 83 (L): H 6.883 6.883 7.561 -0.678 RESID 84 (V): N 118.316 118.316 117.090 1.226 RESID 84 (V): HA 4.055 4.055 4.521 -0.466 RESID 84 (V): C 174.630 174.630 174.755 -0.125 RESID 84 (V): CA 62.443 62.443 61.872 0.571 RESID 84 (V): CB 31.958 31.958 32.886 -0.928 RESID 84 (V): H 7.835 7.835 7.843 -0.008 RESID 85 (Y): N 128.110 128.110 125.844 2.266 RESID 85 (Y): HA 4.697 4.697 5.508 -0.811 RESID 85 (Y): C 174.313 174.313 174.170 0.143 RESID 85 (Y): CA 58.121 58.121 54.640 3.481 RESID 85 (Y): CB 40.540 40.540 40.678 -0.138 RESID 85 (Y): H 8.886 8.886 8.942 -0.056 RESID 86 (V): N 122.593 122.593 124.137 -1.544 RESID 86 (V): HA 4.755 4.755 3.947 0.808 RESID 86 (V): C 176.531 176.531 176.121 0.410 RESID 86 (V): CA 59.999 59.999 59.451 0.548 RESID 86 (V): CB 33.419 33.419 31.945 1.474 RESID 86 (V): H 9.473 9.473 7.910 1.563 RESID 87 (V): N 124.298 124.298 125.699 -1.401 RESID 87 (V): HA 3.787 3.787 3.846 -0.059 RESID 87 (V): C 174.735 174.735 175.371 -0.636 RESID 87 (V): CA 63.726 63.726 62.837 0.889 RESID 87 (V): CB 32.723 32.723 31.864 0.859 RESID 87 (V): H 7.864 7.864 8.035 -0.171 RESID 88 (N): N 123.146 123.146 124.371 -1.225 RESID 88 (N): HA 4.774 4.774 4.791 -0.017 RESID 88 (N): C 172.900 172.900 173.611 -0.711 RESID 88 (N): CA 51.332 51.332 52.473 -1.141 RESID 88 (N): CB 40.773 40.773 41.136 -0.363 RESID 88 (N): H 7.786 7.786 7.904 -0.118 N HA C CA CB H RESID 4 (S): 1.273 -0.929 1.060 0.461 -1.773 -0.939 RESID 5 (H): 4.119 -0.753 0.668 -0.032 -2.060 -0.376 RESID 6 (H): 1.610 -0.558 0.264 0.204 -3.044 -0.992 RESID 7 (H): 1.514 -0.166 0.222 0.211 -2.707 0.143 RESID 8 (H): 1.710 -0.122 -0.076 -0.881 -1.416 0.365 RESID 9 (H): -2.677 -0.022 -0.261 -1.026 -1.589 0.260 RESID 10 (H): -0.928 0.189 -0.937 -0.733 -1.933 0.419 RESID 11 (G): 3.367 ----- 0.262 -0.433 ----- -0.370 RESID 12 (S): 0.473 -0.407 1.677 1.313 -1.374 0.346 RESID 13 (M): -0.217 -0.008 0.268 0.149 -0.624 0.154 RESID 14 (S): -5.197 -0.113 -0.163 ----- ----- -0.272 RESID 15 (E): -5.136 -0.354 -0.212 0.583 -2.220 -0.412 RESID 16 (Y): -0.672 0.197 0.451 0.832 0.949 -0.147 RESID 17 (I): -5.731 0.103 0.788 -0.389 0.787 0.906 RESID 18 (R): -6.189 -0.448 -0.154 1.235 0.470 0.217 RESID 19 (V): 3.626 -0.195 -0.952 0.477 -0.250 0.653 RESID 20 (T): 3.068 0.160 -1.983 -2.059 0.261 0.528 RESID 21 (E): -0.098 0.737 -1.006 -2.036 -1.154 -0.037 RESID 22 (D): -1.489 -0.121 -1.251 -0.126 0.059 0.312 RESID 23 (E): -0.905 -0.017 -0.738 0.661 0.069 0.481 RESID 24 (N): -0.677 0.132 -0.896 -0.216 0.763 0.407 RESID 25 (D): -1.060 0.327 0.122 -1.399 -1.058 0.379 RESID 26 (E): 5.235 -0.051 ----- 0.558 -1.108 0.260 RESID 27 (P): ----- 0.163 0.467 -0.451 1.665 ----- RESID 28 (I): -6.306 0.030 1.467 0.679 -0.283 1.276 RESID 29 (E): -7.203 -0.202 0.075 0.535 -1.206 -0.257 RESID 30 (I): 6.349 0.003 ----- -1.800 -0.461 0.728 RESID 31 (P): ----- -0.251 -0.510 -0.124 0.123 ----- RESID 32 (S): -1.864 0.055 1.467 -0.356 0.300 -0.418 RESID 33 (E): -2.781 -0.090 1.032 ----- -0.003 0.845 RESID 34 (D): 0.835 -0.236 -1.568 0.522 -0.696 0.107 RESID 35 (D): -2.530 -0.061 0.283 -2.105 -1.768 -0.591 RESID 36 (G): 2.058 ----- 1.344 -0.144 ----- 0.315 RESID 37 (T): 0.494 -0.070 2.186 0.820 0.472 0.214 RESID 38 (V): -2.381 -0.020 0.829 -0.070 0.682 0.066 RESID 39 (L): -1.365 0.264 1.046 -0.241 -2.546 -0.161 RESID 40 (L): -0.468 -0.060 -0.105 0.915 -0.630 -0.087 RESID 41 (S): -0.098 0.119 0.262 -0.915 -0.744 0.468 RESID 42 (T): 2.022 -0.094 0.571 -1.063 -0.909 -0.192 RESID 43 (V): 0.056 0.023 1.629 0.309 0.014 -0.113 RESID 44 (T): 2.741 -0.190 0.983 0.014 0.094 1.560 RESID 45 (A): -2.202 0.032 -0.047 0.250 -0.307 0.121 RESID 46 (Q): -2.069 -0.165 -0.819 -0.542 -0.246 -0.743 RESID 47 (F): -0.564 -0.121 ----- 1.091 0.560 0.743 RESID 48 (P): ----- -0.056 0.614 0.616 -0.500 ----- RESID 49 (G): 0.376 ----- 0.156 -0.192 ----- 0.025 RESID 50 (A): 0.735 -0.693 1.223 1.404 1.437 0.470 RESID 51 (C): -9.899 -0.041 -0.710 -2.223 -0.079 0.648 RESID 52 (G): -1.099 ----- -1.333 0.505 ----- -0.776 RESID 53 (L): -4.381 0.277 -0.908 1.075 4.903 0.483 RESID 54 (R): -1.442 0.887 -1.250 0.031 0.701 1.339 RESID 55 (Y): -2.566 0.051 -2.056 -1.813 0.900 0.477 RESID 56 (R): -2.020 -0.516 1.351 0.838 -2.421 0.327 RESID 57 (N): 2.612 -0.480 ----- 0.166 -1.803 0.026 RESID 58 (P): ----- -0.125 0.210 -0.284 0.474 ----- RESID 59 (V): 2.760 -0.230 0.613 0.684 0.273 0.062 RESID 60 (S): -1.440 0.025 1.142 -0.535 1.502 0.004 RESID 61 (Q): -0.554 -0.125 -0.256 0.555 -0.464 0.097 RESID 62 (C): -0.797 -0.010 0.118 -0.010 -0.676 -0.136 RESID 63 (M): 0.835 -0.708 1.567 0.629 0.037 0.351 RESID 64 (R): 3.124 0.220 -1.342 -3.351 1.978 1.218 RESID 65 (G): 16.852 ----- 1.497 ----- ----- 0.114 RESID 66 (V): 3.315 0.466 0.338 0.043 0.641 0.361 RESID 67 (R): 2.672 -0.354 -1.145 2.805 -0.479 1.386 RESID 68 (L): 3.091 0.621 0.897 -0.303 0.856 -0.280 RESID 69 (V): -0.759 0.027 0.711 -0.183 2.341 0.087 RESID 70 (E): 2.669 -0.027 -0.528 -0.481 -0.383 0.186 RESID 71 (G): 15.964 ----- -1.055 0.679 ----- 0.168 RESID 72 (I): -0.815 -0.005 -1.139 -0.750 1.128 0.132 RESID 73 (L): -1.149 0.318 -1.086 0.328 2.210 0.654 RESID 74 (H): -6.832 -0.083 -0.770 -1.075 -1.306 -0.089 RESID 75 (A): -2.889 -2.080 ----- 1.148 -1.779 0.207 RESID 76 (P): ----- 0.081 0.146 0.338 -0.133 ----- RESID 77 (D): 5.484 -0.328 0.166 1.967 -0.535 0.174 RESID 78 (A): -2.285 -0.123 -0.210 0.455 -1.241 0.425 RESID 79 (G): 2.743 ----- -0.960 -0.933 ----- 0.689 RESID 80 (W): -3.551 -0.300 2.705 0.687 0.394 0.536 RESID 81 (G): -2.366 ----- 1.255 0.897 ----- 0.320 RESID 82 (N): 1.190 -0.218 -0.242 -0.216 0.580 0.326 RESID 83 (L): 0.532 -0.807 -1.367 0.739 -0.771 -0.678 RESID 84 (V): 1.226 -0.466 -0.125 0.571 -0.928 -0.008 RESID 85 (Y): 2.266 -0.811 0.143 3.481 -0.138 -0.056 RESID 86 (V): -1.544 0.808 0.410 0.548 1.474 1.563 RESID 87 (V): -1.401 -0.059 -0.636 0.889 0.859 -0.171 RESID 88 (N): -1.225 -0.017 -0.711 -1.141 -0.363 -0.118 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 80 Average Difference: 0.010 +/- 4.018 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 95 Average Difference: 0.085 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 81 Average Difference: -0.064 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 83 Average Difference: -0.042 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 76 Average Difference: 0.212 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 80 Average Difference: -0.209 +/- 0.519 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.346 -0.585 RESID 3 (G): CA 45.130 45.130 45.519 -0.389 RESID 4 (S): N 115.011 115.011 115.085 -0.074 RESID 4 (S): HA 4.304 4.304 4.451 -0.147 RESID 4 (S): C 174.600 174.600 173.932 0.668 RESID 4 (S): CA 57.900 57.900 57.992 -0.092 RESID 4 (S): CB 63.800 63.800 64.029 -0.229 RESID 4 (S): H 8.185 8.185 7.878 0.307 RESID 5 (H): N 120.326 120.326 121.951 -1.625 RESID 5 (H): HA 4.602 4.602 4.622 -0.020 RESID 5 (H): C 174.200 174.200 174.783 -0.583 RESID 5 (H): CA 55.268 55.268 56.864 -1.596 RESID 5 (H): CB 29.000 29.000 30.191 -1.191 RESID 5 (H): H 8.641 8.641 8.187 0.454 RESID 6 (H): N 119.478 119.478 119.579 -0.101 RESID 6 (H): HA 4.627 4.627 4.302 0.325 RESID 6 (H): C 174.100 174.100 174.064 0.036 RESID 6 (H): CA 55.268 55.268 56.419 -1.151 RESID 6 (H): CB 29.300 29.300 29.576 -0.276 RESID 6 (H): H 8.555 8.555 8.670 -0.115 RESID 7 (H): N 120.507 120.507 122.153 -1.646 RESID 7 (H): HA 4.581 4.581 4.526 0.055 RESID 7 (H): C 174.100 174.100 175.659 -1.559 RESID 7 (H): CA 55.268 55.268 56.783 -1.515 RESID 7 (H): CB 29.300 29.300 30.503 -1.204 RESID 7 (H): H 8.777 8.777 8.264 0.513 RESID 8 (H): N 120.616 120.616 123.080 -2.464 RESID 8 (H): HA 4.600 4.600 4.914 -0.314 RESID 8 (H): C 174.200 174.200 174.759 -0.559 RESID 8 (H): CA 55.268 55.268 55.888 -0.620 RESID 8 (H): CB 29.300 29.300 30.077 -0.777 RESID 8 (H): H 8.777 8.777 8.957 -0.180 RESID 9 (H): N 121.131 121.131 123.538 -2.407 RESID 9 (H): HA 4.580 4.580 4.804 -0.224 RESID 9 (H): C 173.990 173.990 173.653 0.337 RESID 9 (H): CA 55.000 55.000 55.018 -0.018 RESID 9 (H): CB 29.400 29.400 31.006 -1.606 RESID 9 (H): H 8.785 8.785 8.479 0.306 RESID 10 (H): N 121.437 121.437 117.779 3.658 RESID 10 (H): HA 4.594 4.594 4.931 -0.337 RESID 10 (H): C 174.577 174.577 174.431 0.146 RESID 10 (H): CA 55.268 55.268 55.178 0.090 RESID 10 (H): CB 28.900 28.900 31.138 -2.238 RESID 10 (H): H 8.769 8.769 8.490 0.279 RESID 11 (G): N 111.579 111.579 111.266 0.313 RESID 11 (G): C 174.184 174.184 173.025 1.159 RESID 11 (G): CA 45.340 45.340 44.852 0.488 RESID 11 (G): H 8.559 8.559 8.629 -0.070 RESID 12 (S): N 115.987 115.987 118.404 -2.417 RESID 12 (S): HA 4.407 4.407 4.593 -0.186 RESID 12 (S): C 174.817 174.817 173.605 1.212 RESID 12 (S): CA 58.529 58.529 57.930 0.599 RESID 12 (S): CB 63.780 63.780 64.464 -0.684 RESID 12 (S): H 8.353 8.353 8.353 -0.000 RESID 13 (M): N 121.805 121.805 122.669 -0.864 RESID 13 (M): HA 4.521 4.521 5.058 -0.537 RESID 13 (M): C 176.003 176.003 174.936 1.067 RESID 13 (M): CA 55.503 55.503 55.314 0.189 RESID 13 (M): CB 32.843 32.843 34.785 -1.942 RESID 13 (M): H 8.432 8.432 8.243 0.189 RESID 14 (S): N 116.515 116.515 116.157 0.358 RESID 14 (S): HA 4.265 4.265 4.624 -0.359 RESID 14 (S): C 174.055 174.055 173.603 0.452 RESID 14 (S): H 8.205 8.205 8.389 -0.184 RESID 15 (E): N 122.455 122.455 122.287 0.168 RESID 15 (E): HA 4.235 4.235 4.630 -0.395 RESID 15 (E): C 174.900 174.900 175.127 -0.227 RESID 15 (E): CA 55.628 55.628 56.570 -0.942 RESID 15 (E): CB 30.225 30.225 31.781 -1.556 RESID 15 (E): H 8.292 8.292 8.866 -0.574 RESID 16 (Y): N 118.896 118.896 115.270 3.626 RESID 16 (Y): HA 5.061 5.061 4.892 0.169 RESID 16 (Y): C 174.935 174.935 173.888 1.047 RESID 16 (Y): CA 56.712 56.712 55.950 0.762 RESID 16 (Y): CB 41.507 41.507 40.866 0.641 RESID 16 (Y): H 7.955 7.955 7.833 0.122 RESID 17 (I): N 115.711 115.711 120.294 -4.583 RESID 17 (I): HA 4.549 4.549 4.409 0.140 RESID 17 (I): C 174.747 174.747 173.809 0.938 RESID 17 (I): CA 59.442 59.442 59.748 -0.306 RESID 17 (I): CB 40.859 40.859 40.406 0.454 RESID 17 (I): H 8.890 8.890 7.896 0.994 RESID 18 (R): N 123.175 123.175 129.418 -6.243 RESID 18 (R): HA 4.880 4.880 5.479 -0.599 RESID 18 (R): C 174.988 174.988 175.250 -0.262 RESID 18 (R): CA 55.844 55.844 54.665 1.179 RESID 18 (R): CB 31.730 31.730 31.199 0.531 RESID 18 (R): H 8.636 8.636 8.314 0.322 RESID 19 (V): N 122.554 122.554 118.576 3.978 RESID 19 (V): HA 5.464 5.464 5.731 -0.267 RESID 19 (V): C 173.984 173.984 174.695 -0.711 RESID 19 (V): CA 59.894 59.894 59.340 0.554 RESID 19 (V): CB 35.709 35.709 36.077 -0.368 RESID 19 (V): H 8.916 8.916 8.093 0.823 RESID 20 (T): N 118.638 118.638 113.254 5.384 RESID 20 (T): HA 5.081 5.081 4.868 0.213 RESID 20 (T): C 172.312 172.312 174.058 -1.746 RESID 20 (T): CA 57.731 57.731 59.399 -1.668 RESID 20 (T): CB 71.835 71.835 71.058 0.777 RESID 20 (T): H 8.794 8.794 8.127 0.667 RESID 21 (E): N 124.307 124.307 123.395 0.912 RESID 21 (E): HA 4.174 4.174 3.682 0.492 RESID 21 (E): C 175.258 175.258 176.722 -1.464 RESID 21 (E): CA 56.900 56.900 58.575 -1.675 RESID 21 (E): CB 28.952 28.952 30.021 -1.069 RESID 21 (E): H 8.792 8.792 8.874 -0.082 RESID 22 (D): N 117.282 117.282 117.694 -0.412 RESID 22 (D): HA 4.604 4.604 4.736 -0.132 RESID 22 (D): C 175.387 175.387 176.102 -0.715 RESID 22 (D): CA 53.465 53.465 53.712 -0.247 RESID 22 (D): CB 42.875 42.875 42.899 -0.024 RESID 22 (D): H 7.932 7.932 7.912 0.020 RESID 23 (E): N 123.785 123.785 119.101 4.684 RESID 23 (E): HA 3.938 3.938 4.163 -0.225 RESID 23 (E): C 176.062 176.062 177.337 -1.275 RESID 23 (E): CA 59.442 59.442 58.321 1.121 RESID 23 (E): CB 29.436 29.436 29.739 -0.303 RESID 23 (E): H 9.232 9.232 8.633 0.599 RESID 24 (N): N 115.807 115.807 118.443 -2.636 RESID 24 (N): HA 4.688 4.688 4.581 0.107 RESID 24 (N): C 174.636 174.636 176.330 -1.694 RESID 24 (N): CA 53.898 53.898 55.168 -1.270 RESID 24 (N): CB 38.903 38.903 38.451 0.452 RESID 24 (N): H 8.694 8.694 8.441 0.253 RESID 25 (D): N 119.629 119.629 118.963 0.666 RESID 25 (D): HA 4.955 4.955 4.623 0.332 RESID 25 (D): C 175.269 175.269 175.545 -0.276 RESID 25 (D): CA 52.190 52.190 54.235 -2.045 RESID 25 (D): CB 40.792 40.792 42.004 -1.212 RESID 25 (D): H 7.987 7.987 8.286 -0.299 RESID 26 (E): N 123.692 123.692 117.419 6.273 RESID 26 (E): HA 4.522 4.522 4.630 -0.108 RESID 26 (E): CA 54.120 54.120 53.879 0.241 RESID 26 (E): CB 28.899 28.899 31.207 -2.308 RESID 26 (E): H 8.718 8.718 8.484 0.234 RESID 27 (P): HA 4.729 4.729 4.510 0.219 RESID 27 (P): C 176.126 176.126 175.789 0.337 RESID 27 (P): CA 62.351 62.351 62.959 -0.608 RESID 27 (P): CB 33.519 33.519 31.607 1.912 RESID 28 (I): N 118.646 118.646 124.851 -6.205 RESID 28 (I): HA 4.474 4.474 4.118 0.356 RESID 28 (I): C 175.181 175.181 174.295 0.886 RESID 28 (I): CA 59.448 59.448 60.039 -0.591 RESID 28 (I): CB 40.626 40.626 40.040 0.586 RESID 28 (I): H 9.244 9.244 7.920 1.324 RESID 29 (E): N 120.763 120.763 128.185 -7.422 RESID 29 (E): HA 4.905 4.905 4.918 -0.013 RESID 29 (E): C 175.739 175.739 175.358 0.381 RESID 29 (E): CA 55.288 55.288 54.801 0.486 RESID 29 (E): CB 29.040 29.040 29.916 -0.876 RESID 29 (E): H 8.220 8.220 8.307 -0.087 RESID 30 (I): N 124.950 124.950 119.278 5.672 RESID 30 (I): HA 4.746 4.746 4.758 -0.012 RESID 30 (I): CA 55.714 55.714 57.605 -1.891 RESID 30 (I): CB 38.853 38.853 38.938 -0.085 RESID 30 (I): H 9.307 9.307 8.600 0.707 RESID 31 (P): HA 4.383 4.383 4.637 -0.254 RESID 31 (P): C 175.768 175.768 176.321 -0.553 RESID 31 (P): CA 62.782 62.782 62.884 -0.102 RESID 31 (P): CB 32.367 32.367 32.256 0.111 RESID 32 (S): N 114.522 114.522 113.685 0.837 RESID 32 (S): HA 4.567 4.567 4.571 -0.004 RESID 32 (S): C 175.170 175.170 173.458 1.712 RESID 32 (S): CA 56.211 56.211 56.757 -0.546 RESID 32 (S): CB 65.701 65.701 65.668 0.033 RESID 32 (S): H 7.835 7.835 8.195 -0.360 RESID 33 (E): N 118.001 118.001 121.217 -3.216 RESID 33 (E): HA 4.293 4.293 4.370 -0.077 RESID 33 (E): C 178.843 178.843 177.475 1.368 RESID 33 (E): CB 30.593 30.593 31.070 -0.477 RESID 33 (E): H 9.229 9.229 8.806 0.423 RESID 34 (D): N 122.097 122.097 119.192 2.905 RESID 34 (D): HA 4.272 4.272 4.460 -0.188 RESID 34 (D): C 175.680 175.680 177.420 -1.740 RESID 34 (D): CA 56.962 56.962 56.679 0.283 RESID 34 (D): CB 40.086 40.086 40.847 -0.761 RESID 34 (D): H 9.067 9.067 8.858 0.209 RESID 35 (D): N 115.678 115.678 119.964 -4.286 RESID 35 (D): HA 4.495 4.495 4.455 0.040 RESID 35 (D): C 177.470 177.470 177.322 0.148 RESID 35 (D): CA 52.916 52.916 55.156 -2.240 RESID 35 (D): CB 39.813 39.813 40.612 -0.799 RESID 35 (D): H 7.701 7.701 8.465 -0.764 RESID 36 (G): N 107.781 107.781 105.993 1.788 RESID 36 (G): C 175.387 175.387 174.238 1.149 RESID 36 (G): CA 45.526 45.526 44.668 0.858 RESID 36 (G): H 8.211 8.211 8.305 -0.094 RESID 37 (T): N 113.224 113.224 112.044 1.180 RESID 37 (T): HA 4.787 4.787 5.452 -0.665 RESID 37 (T): C 175.874 175.874 173.215 2.659 RESID 37 (T): CA 61.569 61.569 59.699 1.870 RESID 37 (T): CB 71.292 71.292 72.439 -1.147 RESID 37 (T): H 7.890 7.890 8.380 -0.490 RESID 38 (V): N 117.698 117.698 120.647 -2.949 RESID 38 (V): HA 4.347 4.347 4.492 -0.145 RESID 38 (V): C 175.187 175.187 174.824 0.363 RESID 38 (V): CA 61.037 61.037 61.285 -0.248 RESID 38 (V): CB 35.474 35.474 33.920 1.554 RESID 38 (V): H 8.382 8.382 8.919 -0.537 RESID 39 (L): N 126.182 126.182 127.872 -1.690 RESID 39 (L): HA 4.499 4.499 4.186 0.313 RESID 39 (L): C 178.655 178.655 178.251 0.404 RESID 39 (L): CA 54.994 54.994 55.493 -0.499 RESID 39 (L): CB 40.660 40.660 42.344 -1.685 RESID 39 (L): H 8.516 8.516 8.650 -0.134 RESID 40 (L): N 125.652 125.652 123.892 1.760 RESID 40 (L): HA 3.973 3.973 3.893 0.080 RESID 40 (L): C 178.620 178.620 178.587 0.033 RESID 40 (L): CA 58.256 58.256 57.916 0.340 RESID 40 (L): CB 40.998 40.998 41.926 -0.928 RESID 40 (L): H 8.666 8.666 9.000 -0.334 RESID 41 (S): N 112.797 112.797 112.665 0.132 RESID 41 (S): HA 4.359 4.359 4.047 0.312 RESID 41 (S): C 176.760 176.760 176.607 0.153 RESID 41 (S): CA 60.390 60.390 61.157 -0.767 RESID 41 (S): CB 62.032 62.032 62.420 -0.388 RESID 41 (S): H 8.758 8.758 8.318 0.440 RESID 42 (T): N 121.066 121.066 119.354 1.712 RESID 42 (T): HA 3.993 3.993 4.084 -0.091 RESID 42 (T): C 176.226 176.226 176.165 0.061 RESID 42 (T): CA 65.206 65.206 65.501 -0.295 RESID 42 (T): CB 67.912 67.912 68.815 -0.903 RESID 42 (T): H 7.461 7.461 7.724 -0.263 RESID 43 (V): N 120.996 120.996 121.626 -0.630 RESID 43 (V): HA 3.594 3.594 3.736 -0.142 RESID 43 (V): C 178.796 178.796 177.689 1.107 RESID 43 (V): CA 66.808 66.808 66.228 0.580 RESID 43 (V): CB 31.840 31.840 31.534 0.306 RESID 43 (V): H 7.288 7.288 7.481 -0.193 RESID 44 (T): N 113.305 113.305 111.530 1.775 RESID 44 (T): HA 4.202 4.202 4.378 -0.176 RESID 44 (T): C 176.337 176.337 175.283 1.054 RESID 44 (T): CA 64.358 64.358 63.815 0.543 RESID 44 (T): CB 68.969 68.969 68.119 0.850 RESID 44 (T): H 9.189 9.189 8.278 0.911 RESID 45 (A): N 121.618 121.618 123.899 -2.281 RESID 45 (A): HA 4.049 4.049 4.128 -0.079 RESID 45 (A): C 178.685 178.685 178.716 -0.031 RESID 45 (A): CA 54.626 54.626 54.492 0.133 RESID 45 (A): CB 18.277 18.277 19.018 -0.741 RESID 45 (A): H 7.274 7.274 7.349 -0.075 RESID 46 (Q): N 112.595 112.595 114.785 -2.190 RESID 46 (Q): HA 4.130 4.130 4.257 -0.127 RESID 46 (Q): C 174.823 174.823 175.723 -0.900 RESID 46 (Q): CA 55.250 55.250 55.796 -0.546 RESID 46 (Q): CB 29.920 29.920 30.486 -0.566 RESID 46 (Q): H 6.860 6.860 7.717 -0.857 RESID 47 (F): N 118.197 118.197 119.335 -1.138 RESID 47 (F): HA 4.965 4.965 5.055 -0.090 RESID 47 (F): CA 54.741 54.741 54.026 0.715 RESID 47 (F): CB 39.614 39.614 38.717 0.897 RESID 47 (F): H 8.344 8.344 7.817 0.527 RESID 48 (P): HA 4.440 4.440 4.401 0.039 RESID 48 (P): C 178.626 178.626 177.785 0.841 RESID 48 (P): CA 64.340 64.340 63.603 0.737 RESID 48 (P): CB 31.446 31.446 31.818 -0.372 RESID 49 (G): N 111.697 111.697 111.008 0.689 RESID 49 (G): C 174.307 174.307 173.433 0.874 RESID 49 (G): CA 44.761 44.761 44.552 0.209 RESID 49 (G): H 8.849 8.849 8.666 0.183 RESID 50 (A): N 122.602 122.602 121.294 1.308 RESID 50 (A): HA 3.828 3.828 4.290 -0.462 RESID 50 (A): C 177.534 177.534 176.085 1.449 RESID 50 (A): CA 53.406 53.406 52.043 1.363 RESID 50 (A): CB 20.390 20.390 19.333 1.057 RESID 50 (A): H 8.032 8.032 7.301 0.731 RESID 51 (C): N 114.410 114.410 122.186 -7.776 RESID 51 (C): HA 4.545 4.545 4.749 -0.204 RESID 51 (C): C 174.248 174.248 175.056 -0.808 RESID 51 (C): CA 57.407 57.407 59.547 -2.140 RESID 51 (C): CB 29.813 29.813 29.898 -0.085 RESID 51 (C): H 9.094 9.094 8.577 0.517 RESID 52 (G): N 106.620 106.620 107.812 -1.192 RESID 52 (G): C 170.769 170.769 172.341 -1.572 RESID 52 (G): CA 44.961 44.961 44.643 0.318 RESID 52 (G): H 7.467 7.467 7.955 -0.488 RESID 53 (L): N 117.961 117.961 122.942 -4.981 RESID 53 (L): HA 5.345 5.345 5.408 -0.063 RESID 53 (L): C 175.563 175.563 176.498 -0.935 RESID 53 (L): CA 53.652 53.652 52.591 1.061 RESID 53 (L): CB 48.585 48.585 43.762 4.823 RESID 53 (L): H 8.900 8.900 8.358 0.542 RESID 54 (R): N 119.739 119.739 120.412 -0.673 RESID 54 (R): HA 5.611 5.611 4.783 0.828 RESID 54 (R): C 173.638 173.638 174.958 -1.320 RESID 54 (R): CA 54.447 54.447 54.331 0.116 RESID 54 (R): CB 34.538 34.538 34.117 0.421 RESID 54 (R): H 9.493 9.493 8.385 1.108 RESID 55 (Y): N 115.879 115.879 117.770 -1.891 RESID 55 (Y): HA 4.788 4.788 4.752 0.036 RESID 55 (Y): C 172.417 172.417 174.661 -2.244 RESID 55 (Y): CA 55.993 55.993 57.730 -1.737 RESID 55 (Y): CB 41.100 41.100 40.857 0.243 RESID 55 (Y): H 8.972 8.972 8.329 0.643 RESID 56 (R): N 121.380 121.380 122.733 -1.353 RESID 56 (R): HA 4.283 4.283 4.726 -0.443 RESID 56 (R): C 175.598 175.598 173.779 1.819 RESID 56 (R): CA 55.168 55.168 55.164 0.004 RESID 56 (R): CB 30.753 30.753 33.245 -2.492 RESID 56 (R): H 8.883 8.883 8.501 0.382 RESID 57 (N): N 127.980 127.980 123.293 4.687 RESID 57 (N): HA 4.808 4.808 5.034 -0.226 RESID 57 (N): CA 51.255 51.255 52.645 -1.391 RESID 57 (N): CB 39.741 39.741 41.756 -2.015 RESID 57 (N): H 8.428 8.428 8.764 -0.336 RESID 58 (P): HA 4.293 4.293 4.326 -0.033 RESID 58 (P): C 177.241 177.241 177.971 -0.730 RESID 58 (P): CA 64.592 64.592 65.059 -0.467 RESID 58 (P): CB 32.288 32.288 32.315 -0.027 RESID 59 (V): N 117.104 117.104 114.470 2.634 RESID 59 (V): HA 3.909 3.909 3.894 0.015 RESID 59 (V): C 177.077 177.077 177.391 -0.314 RESID 59 (V): CA 64.722 64.722 64.835 -0.113 RESID 59 (V): CB 31.961 31.961 31.158 0.803 RESID 59 (V): H 7.965 7.965 7.425 0.540 RESID 60 (S): N 113.119 113.119 115.059 -1.940 RESID 60 (S): HA 4.427 4.427 4.278 0.149 RESID 60 (S): C 175.252 175.252 174.606 0.646 RESID 60 (S): CA 58.314 58.314 60.162 -1.848 RESID 60 (S): CB 65.134 65.134 63.298 1.836 RESID 60 (S): H 7.691 7.691 7.788 -0.097 RESID 61 (Q): N 115.138 115.138 115.931 -0.793 RESID 61 (Q): HA 3.860 3.860 4.047 -0.187 RESID 61 (Q): C 174.882 174.882 175.034 -0.152 RESID 61 (Q): CA 57.336 57.336 56.780 0.556 RESID 61 (Q): CB 26.000 26.000 26.456 -0.456 RESID 61 (Q): H 8.309 8.309 8.015 0.294 RESID 62 (C): N 116.568 116.568 116.301 0.267 RESID 62 (C): HA 4.532 4.532 4.625 -0.094 RESID 62 (C): C 174.242 174.242 173.897 0.345 RESID 62 (C): CA 58.084 58.084 58.702 -0.618 RESID 62 (C): CB 29.256 29.256 30.166 -0.910 RESID 62 (C): H 7.664 7.664 8.090 -0.426 RESID 63 (M): N 122.627 122.627 123.309 -0.682 RESID 63 (M): HA 4.095 4.095 4.725 -0.630 RESID 63 (M): C 176.437 176.437 175.409 1.028 RESID 63 (M): CA 54.992 54.992 54.743 0.249 RESID 63 (M): CB 32.828 32.828 32.610 0.218 RESID 63 (M): H 8.733 8.733 8.516 0.217 RESID 64 (R): N 124.300 124.300 120.335 3.965 RESID 64 (R): HA 4.467 4.467 4.298 0.169 RESID 64 (R): C 174.618 174.618 175.596 -0.978 RESID 64 (R): CA 53.788 53.788 57.216 -3.428 RESID 64 (R): CB 33.535 33.535 31.617 1.918 RESID 64 (R): H 8.995 8.995 8.073 0.922 RESID 65 (G): N 122.716 122.716 107.197 15.519 RESID 65 (G): C 174.589 174.589 173.683 0.906 RESID 65 (G): H 8.474 8.474 8.294 0.180 RESID 66 (V): N 124.050 124.050 122.807 1.243 RESID 66 (V): HA 4.195 4.195 3.651 0.544 RESID 66 (V): C 176.220 176.220 176.117 0.103 RESID 66 (V): CA 62.477 62.477 62.802 -0.325 RESID 66 (V): CB 32.677 32.677 31.200 1.477 RESID 66 (V): H 8.313 8.313 7.664 0.649 RESID 67 (R): N 131.490 131.490 128.779 2.711 RESID 67 (R): HA 4.048 4.048 4.395 -0.347 RESID 67 (R): C 173.497 173.497 174.708 -1.211 RESID 67 (R): CA 58.376 58.376 55.603 2.773 RESID 67 (R): CB 30.932 30.932 31.813 -0.881 RESID 67 (R): H 9.314 9.314 7.840 1.474 RESID 68 (L): N 130.230 130.230 125.088 5.142 RESID 68 (L): HA 5.204 5.204 4.606 0.598 RESID 68 (L): C 175.950 175.950 174.685 1.265 RESID 68 (L): CA 53.814 53.814 53.952 -0.138 RESID 68 (L): CB 44.093 44.093 44.364 -0.272 RESID 68 (L): H 8.299 8.299 8.462 -0.163 RESID 69 (V): N 127.090 127.090 126.519 0.571 RESID 69 (V): HA 4.327 4.327 4.389 -0.062 RESID 69 (V): C 176.155 176.155 175.357 0.798 RESID 69 (V): CA 61.354 61.354 61.607 -0.253 RESID 69 (V): CB 35.105 35.105 34.215 0.890 RESID 69 (V): H 9.044 9.044 8.274 0.770 RESID 70 (E): N 128.672 128.672 126.262 2.410 RESID 70 (E): HA 3.916 3.916 4.013 -0.097 RESID 70 (E): C 175.891 175.891 176.575 -0.684 RESID 70 (E): CA 56.830 56.830 57.328 -0.498 RESID 70 (E): CB 27.190 27.190 28.058 -0.868 RESID 70 (E): H 9.646 9.646 9.237 0.409 RESID 71 (G): N 117.967 117.967 102.124 15.843 RESID 71 (G): C 173.327 173.327 174.245 -0.918 RESID 71 (G): CA 46.048 46.048 45.513 0.535 RESID 71 (G): H 8.417 8.417 8.296 0.121 RESID 72 (I): N 123.402 123.402 123.009 0.393 RESID 72 (I): HA 4.237 4.237 4.364 -0.127 RESID 72 (I): C 174.882 174.882 176.124 -1.242 RESID 72 (I): CA 61.428 61.428 61.258 0.170 RESID 72 (I): CB 38.851 38.851 37.949 0.902 RESID 72 (I): H 8.124 8.124 7.870 0.254 RESID 73 (L): N 129.380 129.380 130.287 -0.907 RESID 73 (L): HA 5.199 5.199 4.710 0.489 RESID 73 (L): C 175.932 175.932 176.739 -0.807 RESID 73 (L): CA 54.245 54.245 54.389 -0.144 RESID 73 (L): CB 41.882 41.882 40.334 1.548 RESID 73 (L): H 9.353 9.353 8.901 0.452 RESID 74 (H): N 120.040 120.040 126.056 -6.016 RESID 74 (H): HA 4.611 4.611 4.721 -0.110 RESID 74 (H): C 172.371 172.371 173.630 -1.259 RESID 74 (H): CA 53.825 53.825 54.021 -0.196 RESID 74 (H): CB 30.851 30.851 31.677 -0.826 RESID 74 (H): H 8.541 8.541 8.893 -0.352 RESID 75 (A): N 125.980 125.980 130.362 -4.382 RESID 75 (A): HA 1.749 1.749 3.613 -1.864 RESID 75 (A): CA 49.937 49.937 49.873 0.064 RESID 75 (A): CB 15.948 15.948 17.352 -1.404 RESID 75 (A): H 8.413 8.413 7.827 0.586 RESID 76 (P): HA 4.282 4.282 4.205 0.077 RESID 76 (P): C 176.185 176.185 176.257 -0.072 RESID 76 (P): CA 62.281 62.281 62.063 0.218 RESID 76 (P): CB 32.272 32.272 32.170 0.102 RESID 77 (D): N 122.297 122.297 119.463 2.834 RESID 77 (D): HA 4.090 4.090 4.503 -0.413 RESID 77 (D): C 176.977 176.977 175.116 1.861 RESID 77 (D): CA 57.504 57.504 55.277 2.227 RESID 77 (D): CB 39.910 39.910 39.006 0.904 RESID 77 (D): H 8.454 8.454 8.503 -0.049 RESID 78 (A): N 118.586 118.586 120.873 -2.287 RESID 78 (A): HA 4.249 4.249 4.350 -0.101 RESID 78 (A): C 177.458 177.458 176.487 0.971 RESID 78 (A): CA 52.724 52.724 52.470 0.254 RESID 78 (A): CB 18.746 18.746 19.944 -1.198 RESID 78 (A): H 8.032 8.032 7.782 0.250 RESID 79 (G): N 107.830 107.830 105.559 2.271 RESID 79 (G): C 172.928 172.928 173.029 -0.101 RESID 79 (G): CA 43.341 43.341 44.525 -1.184 RESID 79 (G): H 7.902 7.902 7.320 0.582 RESID 80 (W): N 119.474 119.474 122.878 -3.404 RESID 80 (W): HA 4.535 4.535 4.681 -0.146 RESID 80 (W): C 180.190 180.190 177.428 2.762 RESID 80 (W): CA 58.670 58.670 58.178 0.492 RESID 80 (W): CB 31.086 31.086 30.035 1.051 RESID 80 (W): H 8.389 8.389 8.348 0.041 RESID 81 (G): N 103.130 103.130 104.563 -1.433 RESID 81 (G): C 174.110 174.110 172.104 2.006 RESID 81 (G): CA 45.879 45.879 44.767 1.112 RESID 81 (G): H 8.519 8.519 8.549 -0.030 RESID 82 (N): N 120.652 120.652 121.028 -0.376 RESID 82 (N): HA 5.076 5.076 5.740 -0.664 RESID 82 (N): C 175.211 175.211 174.707 0.504 RESID 82 (N): CA 51.985 51.985 52.080 -0.095 RESID 82 (N): CB 38.657 38.657 39.095 -0.438 RESID 82 (N): H 8.800 8.800 8.435 0.365 RESID 83 (L): N 118.129 118.129 116.738 1.391 RESID 83 (L): HA 4.129 4.129 5.015 -0.886 RESID 83 (L): C 174.442 174.442 174.336 0.106 RESID 83 (L): CA 54.799 54.799 53.067 1.732 RESID 83 (L): CB 41.857 41.857 43.537 -1.680 RESID 83 (L): H 6.883 6.883 8.215 -1.332 RESID 84 (V): N 118.316 118.316 119.682 -1.366 RESID 84 (V): HA 4.055 4.055 4.568 -0.513 RESID 84 (V): C 174.630 174.630 174.270 0.360 RESID 84 (V): CA 62.443 62.443 59.879 2.564 RESID 84 (V): CB 31.958 31.958 33.710 -1.752 RESID 84 (V): H 7.835 7.835 8.032 -0.197 RESID 85 (Y): N 128.110 128.110 126.978 1.132 RESID 85 (Y): HA 4.697 4.697 5.313 -0.616 RESID 85 (Y): C 174.313 174.313 173.939 0.374 RESID 85 (Y): CA 58.121 58.121 54.882 3.239 RESID 85 (Y): CB 40.540 40.540 40.711 -0.171 RESID 85 (Y): H 8.886 8.886 8.817 0.069 RESID 86 (V): N 122.593 122.593 121.765 0.828 RESID 86 (V): HA 4.755 4.755 4.033 0.722 RESID 86 (V): C 176.531 176.531 176.393 0.138 RESID 86 (V): CA 59.999 59.999 60.201 -0.202 RESID 86 (V): CB 33.419 33.419 32.943 0.476 RESID 86 (V): H 9.473 9.473 7.815 1.658 RESID 87 (V): N 124.298 124.298 124.279 0.019 RESID 87 (V): HA 3.787 3.787 4.249 -0.462 RESID 87 (V): C 174.735 174.735 174.981 -0.246 RESID 87 (V): CA 63.726 63.726 62.809 0.917 RESID 87 (V): CB 32.723 32.723 32.533 0.190 RESID 87 (V): H 7.864 7.864 7.784 0.080 RESID 88 (N): N 123.146 123.146 124.990 -1.844 RESID 88 (N): HA 4.774 4.774 5.076 -0.302 RESID 88 (N): C 172.900 172.900 173.382 -0.482 RESID 88 (N): CA 51.332 51.332 52.784 -1.452 RESID 88 (N): CB 40.773 40.773 40.100 0.673 RESID 88 (N): H 7.786 7.786 8.445 -0.659 N HA C CA CB H RESID 4 (S): -0.074 -0.147 0.668 -0.092 -0.229 0.307 RESID 5 (H): -1.625 -0.020 -0.583 -1.596 -1.191 0.454 RESID 6 (H): -0.101 0.325 0.036 -1.151 -0.276 -0.115 RESID 7 (H): -1.646 0.055 -1.559 -1.515 -1.204 0.513 RESID 8 (H): -2.464 -0.314 -0.559 -0.620 -0.777 -0.180 RESID 9 (H): -2.407 -0.224 0.337 -0.018 -1.606 0.306 RESID 10 (H): 3.658 -0.337 0.146 0.090 -2.238 0.279 RESID 11 (G): 0.313 ----- 1.159 0.488 ----- -0.070 RESID 12 (S): -2.417 -0.186 1.212 0.599 -0.684 -0.000 RESID 13 (M): -0.864 -0.537 1.067 0.189 -1.942 0.189 RESID 14 (S): 0.358 -0.359 0.452 ----- ----- -0.184 RESID 15 (E): 0.168 -0.395 -0.227 -0.942 -1.556 -0.574 RESID 16 (Y): 3.626 0.169 1.047 0.762 0.641 0.122 RESID 17 (I): -4.583 0.140 0.938 -0.306 0.454 0.994 RESID 18 (R): -6.243 -0.599 -0.262 1.179 0.531 0.322 RESID 19 (V): 3.978 -0.267 -0.711 0.554 -0.368 0.823 RESID 20 (T): 5.384 0.213 -1.746 -1.668 0.777 0.667 RESID 21 (E): 0.912 0.492 -1.464 -1.675 -1.069 -0.082 RESID 22 (D): -0.412 -0.132 -0.715 -0.247 -0.024 0.020 RESID 23 (E): 4.684 -0.225 -1.275 1.121 -0.303 0.599 RESID 24 (N): -2.636 0.107 -1.694 -1.270 0.452 0.253 RESID 25 (D): 0.666 0.332 -0.276 -2.045 -1.212 -0.299 RESID 26 (E): 6.273 -0.108 ----- 0.241 -2.308 0.234 RESID 27 (P): ----- 0.219 0.337 -0.608 1.912 ----- RESID 28 (I): -6.205 0.356 0.886 -0.591 0.586 1.324 RESID 29 (E): -7.422 -0.013 0.381 0.486 -0.876 -0.087 RESID 30 (I): 5.672 -0.012 ----- -1.891 -0.085 0.707 RESID 31 (P): ----- -0.254 -0.553 -0.102 0.111 ----- RESID 32 (S): 0.837 -0.004 1.712 -0.546 0.033 -0.360 RESID 33 (E): -3.216 -0.077 1.368 ----- -0.477 0.423 RESID 34 (D): 2.905 -0.188 -1.740 0.283 -0.761 0.209 RESID 35 (D): -4.286 0.040 0.148 -2.240 -0.799 -0.764 RESID 36 (G): 1.788 ----- 1.149 0.858 ----- -0.094 RESID 37 (T): 1.180 -0.665 2.659 1.870 -1.147 -0.490 RESID 38 (V): -2.949 -0.145 0.363 -0.248 1.554 -0.537 RESID 39 (L): -1.690 0.313 0.404 -0.499 -1.685 -0.134 RESID 40 (L): 1.760 0.080 0.033 0.340 -0.928 -0.334 RESID 41 (S): 0.132 0.312 0.153 -0.767 -0.388 0.440 RESID 42 (T): 1.712 -0.091 0.061 -0.295 -0.903 -0.263 RESID 43 (V): -0.630 -0.142 1.107 0.580 0.306 -0.193 RESID 44 (T): 1.775 -0.176 1.054 0.543 0.850 0.911 RESID 45 (A): -2.281 -0.079 -0.031 0.133 -0.741 -0.075 RESID 46 (Q): -2.190 -0.127 -0.900 -0.546 -0.566 -0.857 RESID 47 (F): -1.138 -0.090 ----- 0.715 0.897 0.527 RESID 48 (P): ----- 0.039 0.841 0.737 -0.372 ----- RESID 49 (G): 0.689 ----- 0.874 0.209 ----- 0.183 RESID 50 (A): 1.308 -0.462 1.449 1.363 1.057 0.731 RESID 51 (C): -7.776 -0.204 -0.808 -2.140 -0.085 0.517 RESID 52 (G): -1.192 ----- -1.572 0.318 ----- -0.488 RESID 53 (L): -4.981 -0.063 -0.935 1.061 4.823 0.542 RESID 54 (R): -0.673 0.828 -1.320 0.116 0.421 1.108 RESID 55 (Y): -1.891 0.036 -2.244 -1.737 0.243 0.643 RESID 56 (R): -1.353 -0.443 1.819 0.004 -2.492 0.382 RESID 57 (N): 4.687 -0.226 ----- -1.391 -2.015 -0.336 RESID 58 (P): ----- -0.033 -0.730 -0.467 -0.027 ----- RESID 59 (V): 2.634 0.015 -0.314 -0.113 0.803 0.540 RESID 60 (S): -1.940 0.149 0.646 -1.848 1.836 -0.097 RESID 61 (Q): -0.793 -0.187 -0.152 0.556 -0.456 0.294 RESID 62 (C): 0.267 -0.094 0.345 -0.618 -0.910 -0.426 RESID 63 (M): -0.682 -0.630 1.028 0.249 0.218 0.217 RESID 64 (R): 3.965 0.169 -0.978 -3.428 1.918 0.922 RESID 65 (G): 15.519 ----- 0.906 ----- ----- 0.180 RESID 66 (V): 1.243 0.544 0.103 -0.325 1.477 0.649 RESID 67 (R): 2.711 -0.347 -1.211 2.773 -0.881 1.474 RESID 68 (L): 5.142 0.598 1.265 -0.138 -0.272 -0.163 RESID 69 (V): 0.571 -0.062 0.798 -0.253 0.890 0.770 RESID 70 (E): 2.410 -0.097 -0.684 -0.498 -0.868 0.409 RESID 71 (G): 15.843 ----- -0.918 0.535 ----- 0.121 RESID 72 (I): 0.393 -0.127 -1.242 0.170 0.902 0.254 RESID 73 (L): -0.907 0.489 -0.807 -0.144 1.548 0.452 RESID 74 (H): -6.016 -0.110 -1.259 -0.196 -0.826 -0.352 RESID 75 (A): -4.382 -1.864 ----- 0.064 -1.404 0.586 RESID 76 (P): ----- 0.077 -0.072 0.218 0.102 ----- RESID 77 (D): 2.834 -0.413 1.861 2.227 0.904 -0.049 RESID 78 (A): -2.287 -0.101 0.971 0.254 -1.198 0.250 RESID 79 (G): 2.271 ----- -0.101 -1.184 ----- 0.582 RESID 80 (W): -3.404 -0.146 2.762 0.492 1.051 0.041 RESID 81 (G): -1.433 ----- 2.006 1.112 ----- -0.030 RESID 82 (N): -0.376 -0.664 0.504 -0.095 -0.438 0.365 RESID 83 (L): 1.391 -0.886 0.106 1.732 -1.680 -1.332 RESID 84 (V): -1.366 -0.513 0.360 2.564 -1.752 -0.197 RESID 85 (Y): 1.132 -0.616 0.374 3.239 -0.171 0.069 RESID 86 (V): 0.828 0.722 0.138 -0.202 0.476 1.658 RESID 87 (V): 0.019 -0.462 -0.246 0.917 0.190 0.080 RESID 88 (N): -1.844 -0.302 -0.482 -1.452 0.673 -0.659 DATA CS_STAT_INFO N RMS: 3.875 ppm Count: 80 Average Difference: -0.161 +/- 3.896 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 95 Average Difference: 0.079 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 81 Average Difference: -0.087 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 83 Average Difference: 0.074 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 76 Average Difference: 0.178 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 80 Average Difference: -0.185 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 173.011 0.750 RESID 3 (G): CA 45.130 45.130 44.799 0.331 RESID 4 (S): N 115.011 115.011 116.353 -1.342 RESID 4 (S): HA 4.304 4.304 4.550 -0.246 RESID 4 (S): C 174.600 174.600 174.910 -0.310 RESID 4 (S): CA 57.900 57.900 58.430 -0.530 RESID 4 (S): CB 63.800 63.800 63.377 0.423 RESID 4 (S): H 8.185 8.185 8.442 -0.257 RESID 5 (H): N 120.326 120.326 124.401 -4.075 RESID 5 (H): HA 4.602 4.602 4.646 -0.044 RESID 5 (H): C 174.200 174.200 174.879 -0.679 RESID 5 (H): CA 55.268 55.268 55.969 -0.701 RESID 5 (H): CB 29.000 29.000 29.961 -0.961 RESID 5 (H): H 8.641 8.641 8.730 -0.089 RESID 6 (H): N 119.478 119.478 117.263 2.215 RESID 6 (H): HA 4.627 4.627 4.785 -0.158 RESID 6 (H): C 174.100 174.100 173.990 0.110 RESID 6 (H): CA 55.268 55.268 54.034 1.234 RESID 6 (H): CB 29.300 29.300 31.398 -2.098 RESID 6 (H): H 8.555 8.555 6.976 1.579 RESID 7 (H): N 120.507 120.507 118.719 1.788 RESID 7 (H): HA 4.581 4.581 4.722 -0.141 RESID 7 (H): C 174.100 174.100 173.659 0.441 RESID 7 (H): CA 55.268 55.268 54.871 0.397 RESID 7 (H): CB 29.300 29.300 31.520 -2.220 RESID 7 (H): H 8.777 8.777 8.285 0.492 RESID 8 (H): N 120.616 120.616 117.169 3.447 RESID 8 (H): HA 4.600 4.600 4.757 -0.157 RESID 8 (H): C 174.200 174.200 174.048 0.152 RESID 8 (H): CA 55.268 55.268 55.105 0.163 RESID 8 (H): CB 29.300 29.300 31.199 -1.899 RESID 8 (H): H 8.777 8.777 8.126 0.651 RESID 9 (H): N 121.131 121.131 121.336 -0.205 RESID 9 (H): HA 4.580 4.580 4.729 -0.149 RESID 9 (H): C 173.990 173.990 175.040 -1.050 RESID 9 (H): CA 55.000 55.000 55.236 -0.236 RESID 9 (H): CB 29.400 29.400 31.164 -1.764 RESID 9 (H): H 8.785 8.785 8.589 0.196 RESID 10 (H): N 121.437 121.437 120.189 1.248 RESID 10 (H): HA 4.594 4.594 4.710 -0.116 RESID 10 (H): C 174.577 174.577 175.318 -0.741 RESID 10 (H): CA 55.268 55.268 55.968 -0.700 RESID 10 (H): CB 28.900 28.900 30.703 -1.803 RESID 10 (H): H 8.769 8.769 8.762 0.007 RESID 11 (G): N 111.579 111.579 108.888 2.691 RESID 11 (G): C 174.184 174.184 173.149 1.035 RESID 11 (G): CA 45.340 45.340 45.078 0.262 RESID 11 (G): H 8.559 8.559 8.284 0.275 RESID 12 (S): N 115.987 115.987 119.183 -3.196 RESID 12 (S): HA 4.407 4.407 4.640 -0.233 RESID 12 (S): C 174.817 174.817 174.912 -0.095 RESID 12 (S): CA 58.529 58.529 57.518 1.011 RESID 12 (S): CB 63.780 63.780 65.347 -1.567 RESID 12 (S): H 8.353 8.353 8.183 0.170 RESID 13 (M): N 121.805 121.805 121.240 0.565 RESID 13 (M): HA 4.521 4.521 4.576 -0.055 RESID 13 (M): C 176.003 176.003 175.621 0.382 RESID 13 (M): CA 55.503 55.503 56.311 -0.808 RESID 13 (M): CB 32.843 32.843 33.199 -0.356 RESID 13 (M): H 8.432 8.432 8.162 0.270 RESID 14 (S): N 116.515 116.515 114.774 1.741 RESID 14 (S): HA 4.265 4.265 4.733 -0.468 RESID 14 (S): C 174.055 174.055 173.389 0.666 RESID 14 (S): H 8.205 8.205 8.162 0.043 RESID 15 (E): N 122.455 122.455 123.078 -0.623 RESID 15 (E): HA 4.235 4.235 4.584 -0.349 RESID 15 (E): C 174.900 174.900 175.019 -0.119 RESID 15 (E): CA 55.628 55.628 55.825 -0.197 RESID 15 (E): CB 30.225 30.225 31.550 -1.325 RESID 15 (E): H 8.292 8.292 8.821 -0.529 RESID 16 (Y): N 118.896 118.896 114.605 4.291 RESID 16 (Y): HA 5.061 5.061 4.978 0.083 RESID 16 (Y): C 174.935 174.935 174.272 0.663 RESID 16 (Y): CA 56.712 56.712 55.945 0.767 RESID 16 (Y): CB 41.507 41.507 41.583 -0.076 RESID 16 (Y): H 7.955 7.955 7.807 0.148 RESID 17 (I): N 115.711 115.711 121.573 -5.862 RESID 17 (I): HA 4.549 4.549 4.391 0.158 RESID 17 (I): C 174.747 174.747 173.986 0.761 RESID 17 (I): CA 59.442 59.442 59.764 -0.322 RESID 17 (I): CB 40.859 40.859 40.226 0.633 RESID 17 (I): H 8.890 8.890 8.034 0.856 RESID 18 (R): N 123.175 123.175 129.464 -6.289 RESID 18 (R): HA 4.880 4.880 5.425 -0.545 RESID 18 (R): C 174.988 174.988 174.959 0.029 RESID 18 (R): CA 55.844 55.844 54.226 1.618 RESID 18 (R): CB 31.730 31.730 31.366 0.363 RESID 18 (R): H 8.636 8.636 8.402 0.234 RESID 19 (V): N 122.554 122.554 120.520 2.034 RESID 19 (V): HA 5.464 5.464 5.688 -0.224 RESID 19 (V): C 173.984 173.984 174.993 -1.009 RESID 19 (V): CA 59.894 59.894 59.237 0.657 RESID 19 (V): CB 35.709 35.709 35.474 0.235 RESID 19 (V): H 8.916 8.916 8.294 0.622 RESID 20 (T): N 118.638 118.638 115.924 2.714 RESID 20 (T): HA 5.081 5.081 4.918 0.163 RESID 20 (T): C 172.312 172.312 174.842 -2.530 RESID 20 (T): CA 57.731 57.731 59.703 -1.972 RESID 20 (T): CB 71.835 71.835 71.235 0.600 RESID 20 (T): H 8.794 8.794 8.116 0.678 RESID 21 (E): N 124.307 124.307 123.565 0.742 RESID 21 (E): HA 4.174 4.174 3.323 0.851 RESID 21 (E): C 175.258 175.258 176.188 -0.930 RESID 21 (E): CA 56.900 56.900 59.522 -2.622 RESID 21 (E): CB 28.952 28.952 30.242 -1.290 RESID 21 (E): H 8.792 8.792 8.832 -0.040 RESID 22 (D): N 117.282 117.282 115.865 1.417 RESID 22 (D): HA 4.604 4.604 4.707 -0.103 RESID 22 (D): C 175.387 175.387 175.691 -0.304 RESID 22 (D): CA 53.465 53.465 53.135 0.330 RESID 22 (D): CB 42.875 42.875 43.160 -0.285 RESID 22 (D): H 7.932 7.932 7.450 0.482 RESID 23 (E): N 123.785 123.785 118.613 5.172 RESID 23 (E): HA 3.938 3.938 4.107 -0.170 RESID 23 (E): C 176.062 176.062 177.102 -1.040 RESID 23 (E): CA 59.442 59.442 58.166 1.276 RESID 23 (E): CB 29.436 29.436 29.859 -0.423 RESID 23 (E): H 9.232 9.232 8.477 0.755 RESID 24 (N): N 115.807 115.807 118.074 -2.267 RESID 24 (N): HA 4.688 4.688 4.587 0.101 RESID 24 (N): C 174.636 174.636 175.488 -0.852 RESID 24 (N): CA 53.898 53.898 54.633 -0.735 RESID 24 (N): CB 38.903 38.903 38.456 0.447 RESID 24 (N): H 8.694 8.694 8.245 0.449 RESID 25 (D): N 119.629 119.629 118.253 1.376 RESID 25 (D): HA 4.955 4.955 4.795 0.160 RESID 25 (D): C 175.269 175.269 174.983 0.286 RESID 25 (D): CA 52.190 52.190 53.024 -0.834 RESID 25 (D): CB 40.792 40.792 42.709 -1.917 RESID 25 (D): H 7.987 7.987 8.224 -0.237 RESID 26 (E): N 123.692 123.692 118.018 5.674 RESID 26 (E): HA 4.522 4.522 4.663 -0.141 RESID 26 (E): CA 54.120 54.120 53.748 0.372 RESID 26 (E): CB 28.899 28.899 30.723 -1.823 RESID 26 (E): H 8.718 8.718 8.388 0.330 RESID 27 (P): HA 4.729 4.729 4.517 0.212 RESID 27 (P): C 176.126 176.126 175.409 0.717 RESID 27 (P): CA 62.351 62.351 63.011 -0.660 RESID 27 (P): CB 33.519 33.519 31.905 1.614 RESID 28 (I): N 118.646 118.646 124.459 -5.813 RESID 28 (I): HA 4.474 4.474 4.368 0.106 RESID 28 (I): C 175.181 175.181 173.934 1.247 RESID 28 (I): CA 59.448 59.448 59.025 0.423 RESID 28 (I): CB 40.626 40.626 40.719 -0.093 RESID 28 (I): H 9.244 9.244 7.928 1.316 RESID 29 (E): N 120.763 120.763 127.791 -7.028 RESID 29 (E): HA 4.905 4.905 5.009 -0.104 RESID 29 (E): C 175.739 175.739 175.635 0.104 RESID 29 (E): CA 55.288 55.288 54.970 0.318 RESID 29 (E): CB 29.040 29.040 29.987 -0.947 RESID 29 (E): H 8.220 8.220 8.404 -0.184 RESID 30 (I): N 124.950 124.950 119.121 5.829 RESID 30 (I): HA 4.746 4.746 4.762 -0.016 RESID 30 (I): CA 55.714 55.714 57.471 -1.756 RESID 30 (I): CB 38.853 38.853 39.874 -1.021 RESID 30 (I): H 9.307 9.307 8.490 0.817 RESID 31 (P): HA 4.383 4.383 4.598 -0.215 RESID 31 (P): C 175.768 175.768 176.331 -0.563 RESID 31 (P): CA 62.782 62.782 62.828 -0.046 RESID 31 (P): CB 32.367 32.367 31.942 0.425 RESID 32 (S): N 114.522 114.522 117.638 -3.116 RESID 32 (S): HA 4.567 4.567 4.725 -0.158 RESID 32 (S): C 175.170 175.170 173.871 1.299 RESID 32 (S): CA 56.211 56.211 56.287 -0.076 RESID 32 (S): CB 65.701 65.701 66.306 -0.605 RESID 32 (S): H 7.835 7.835 8.173 -0.338 RESID 33 (E): N 118.001 118.001 121.523 -3.522 RESID 33 (E): HA 4.293 4.293 4.362 -0.069 RESID 33 (E): C 178.843 178.843 178.157 0.686 RESID 33 (E): CB 30.593 30.593 31.455 -0.862 RESID 33 (E): H 9.229 9.229 8.569 0.660 RESID 34 (D): N 122.097 122.097 123.273 -1.176 RESID 34 (D): HA 4.272 4.272 4.443 -0.171 RESID 34 (D): C 175.680 175.680 177.220 -1.540 RESID 34 (D): CA 56.962 56.962 56.850 0.112 RESID 34 (D): CB 40.086 40.086 40.506 -0.420 RESID 34 (D): H 9.067 9.067 8.916 0.151 RESID 35 (D): N 115.678 115.678 119.954 -4.276 RESID 35 (D): HA 4.495 4.495 4.535 -0.040 RESID 35 (D): C 177.470 177.470 177.060 0.410 RESID 35 (D): CA 52.916 52.916 55.440 -2.524 RESID 35 (D): CB 39.813 39.813 40.977 -1.164 RESID 35 (D): H 7.701 7.701 8.385 -0.684 RESID 36 (G): N 107.781 107.781 106.135 1.646 RESID 36 (G): C 175.387 175.387 174.113 1.274 RESID 36 (G): CA 45.526 45.526 45.081 0.445 RESID 36 (G): H 8.211 8.211 7.822 0.389 RESID 37 (T): N 113.224 113.224 112.406 0.818 RESID 37 (T): HA 4.787 4.787 5.005 -0.218 RESID 37 (T): C 175.874 175.874 173.816 2.058 RESID 37 (T): CA 61.569 61.569 61.958 -0.389 RESID 37 (T): CB 71.292 71.292 71.169 0.123 RESID 37 (T): H 7.890 7.890 7.742 0.148 RESID 38 (V): N 117.698 117.698 120.253 -2.555 RESID 38 (V): HA 4.347 4.347 4.491 -0.144 RESID 38 (V): C 175.187 175.187 174.693 0.494 RESID 38 (V): CA 61.037 61.037 61.077 -0.040 RESID 38 (V): CB 35.474 35.474 34.922 0.552 RESID 38 (V): H 8.382 8.382 8.406 -0.024 RESID 39 (L): N 126.182 126.182 128.028 -1.846 RESID 39 (L): HA 4.499 4.499 4.248 0.251 RESID 39 (L): C 178.655 178.655 178.023 0.632 RESID 39 (L): CA 54.994 54.994 54.958 0.036 RESID 39 (L): CB 40.660 40.660 42.460 -1.800 RESID 39 (L): H 8.516 8.516 8.675 -0.159 RESID 40 (L): N 125.652 125.652 124.472 1.180 RESID 40 (L): HA 3.973 3.973 4.015 -0.042 RESID 40 (L): C 178.620 178.620 178.703 -0.083 RESID 40 (L): CA 58.256 58.256 57.714 0.542 RESID 40 (L): CB 40.998 40.998 41.943 -0.945 RESID 40 (L): H 8.666 8.666 8.848 -0.182 RESID 41 (S): N 112.797 112.797 114.070 -1.273 RESID 41 (S): HA 4.359 4.359 4.265 0.094 RESID 41 (S): C 176.760 176.760 176.969 -0.209 RESID 41 (S): CA 60.390 60.390 61.812 -1.422 RESID 41 (S): CB 62.032 62.032 62.888 -0.856 RESID 41 (S): H 8.758 8.758 8.391 0.367 RESID 42 (T): N 121.066 121.066 119.318 1.748 RESID 42 (T): HA 3.993 3.993 4.147 -0.154 RESID 42 (T): C 176.226 176.226 175.823 0.403 RESID 42 (T): CA 65.206 65.206 65.014 0.192 RESID 42 (T): CB 67.912 67.912 68.475 -0.563 RESID 42 (T): H 7.461 7.461 7.599 -0.138 RESID 43 (V): N 120.996 120.996 121.016 -0.020 RESID 43 (V): HA 3.594 3.594 3.696 -0.102 RESID 43 (V): C 178.796 178.796 177.332 1.464 RESID 43 (V): CA 66.808 66.808 66.605 0.203 RESID 43 (V): CB 31.840 31.840 31.857 -0.017 RESID 43 (V): H 7.288 7.288 7.374 -0.086 RESID 44 (T): N 113.305 113.305 110.746 2.559 RESID 44 (T): HA 4.202 4.202 4.398 -0.196 RESID 44 (T): C 176.337 176.337 175.421 0.916 RESID 44 (T): CA 64.358 64.358 64.412 -0.054 RESID 44 (T): CB 68.969 68.969 68.900 0.069 RESID 44 (T): H 9.189 9.189 7.702 1.487 RESID 45 (A): N 121.618 121.618 123.931 -2.313 RESID 45 (A): HA 4.049 4.049 4.126 -0.077 RESID 45 (A): C 178.685 178.685 178.764 -0.079 RESID 45 (A): CA 54.626 54.626 54.434 0.192 RESID 45 (A): CB 18.277 18.277 18.850 -0.573 RESID 45 (A): H 7.274 7.274 7.315 -0.041 RESID 46 (Q): N 112.595 112.595 113.950 -1.355 RESID 46 (Q): HA 4.130 4.130 4.260 -0.130 RESID 46 (Q): C 174.823 174.823 175.364 -0.541 RESID 46 (Q): CA 55.250 55.250 55.670 -0.420 RESID 46 (Q): CB 29.920 29.920 30.473 -0.553 RESID 46 (Q): H 6.860 6.860 7.625 -0.765 RESID 47 (F): N 118.197 118.197 118.854 -0.657 RESID 47 (F): HA 4.965 4.965 5.051 -0.086 RESID 47 (F): CA 54.741 54.741 53.928 0.813 RESID 47 (F): CB 39.614 39.614 39.435 0.179 RESID 47 (F): H 8.344 8.344 7.637 0.707 RESID 48 (P): HA 4.440 4.440 4.511 -0.071 RESID 48 (P): C 178.626 178.626 177.912 0.714 RESID 48 (P): CA 64.340 64.340 63.757 0.583 RESID 48 (P): CB 31.446 31.446 31.804 -0.358 RESID 49 (G): N 111.697 111.697 111.824 -0.127 RESID 49 (G): C 174.307 174.307 174.402 -0.095 RESID 49 (G): CA 44.761 44.761 44.904 -0.143 RESID 49 (G): H 8.849 8.849 8.846 0.003 RESID 50 (A): N 122.602 122.602 122.931 -0.329 RESID 50 (A): HA 3.828 3.828 4.240 -0.412 RESID 50 (A): C 177.534 177.534 176.442 1.092 RESID 50 (A): CA 53.406 53.406 52.667 0.739 RESID 50 (A): CB 20.390 20.390 18.196 2.194 RESID 50 (A): H 8.032 8.032 7.653 0.379 RESID 51 (C): N 114.410 114.410 123.273 -8.863 RESID 51 (C): HA 4.545 4.545 4.530 0.015 RESID 51 (C): C 174.248 174.248 174.776 -0.528 RESID 51 (C): CA 57.407 57.407 58.840 -1.433 RESID 51 (C): CB 29.813 29.813 28.982 0.831 RESID 51 (C): H 9.094 9.094 8.358 0.736 RESID 52 (G): N 106.620 106.620 107.928 -1.308 RESID 52 (G): C 170.769 170.769 172.057 -1.288 RESID 52 (G): CA 44.961 44.961 44.410 0.551 RESID 52 (G): H 7.467 7.467 8.149 -0.682 RESID 53 (L): N 117.961 117.961 122.804 -4.843 RESID 53 (L): HA 5.345 5.345 5.526 -0.181 RESID 53 (L): C 175.563 175.563 176.166 -0.603 RESID 53 (L): CA 53.652 53.652 52.588 1.064 RESID 53 (L): CB 48.585 48.585 43.842 4.743 RESID 53 (L): H 8.900 8.900 8.389 0.511 RESID 54 (R): N 119.739 119.739 121.417 -1.678 RESID 54 (R): HA 5.611 5.611 4.426 1.185 RESID 54 (R): C 173.638 173.638 174.519 -0.881 RESID 54 (R): CA 54.447 54.447 54.340 0.107 RESID 54 (R): CB 34.538 34.538 34.108 0.430 RESID 54 (R): H 9.493 9.493 8.501 0.992 RESID 55 (Y): N 115.879 115.879 118.601 -2.722 RESID 55 (Y): HA 4.788 4.788 4.755 0.033 RESID 55 (Y): C 172.417 172.417 174.551 -2.134 RESID 55 (Y): CA 55.993 55.993 57.886 -1.893 RESID 55 (Y): CB 41.100 41.100 40.321 0.779 RESID 55 (Y): H 8.972 8.972 8.310 0.662 RESID 56 (R): N 121.380 121.380 124.076 -2.696 RESID 56 (R): HA 4.283 4.283 4.779 -0.496 RESID 56 (R): C 175.598 175.598 174.129 1.469 RESID 56 (R): CA 55.168 55.168 54.419 0.749 RESID 56 (R): CB 30.753 30.753 32.064 -1.311 RESID 56 (R): H 8.883 8.883 8.771 0.112 RESID 57 (N): N 127.980 127.980 125.698 2.282 RESID 57 (N): HA 4.808 4.808 5.277 -0.469 RESID 57 (N): CA 51.255 51.255 50.312 0.943 RESID 57 (N): CB 39.741 39.741 41.098 -1.357 RESID 57 (N): H 8.428 8.428 8.642 -0.214 RESID 58 (P): HA 4.293 4.293 4.406 -0.113 RESID 58 (P): C 177.241 177.241 177.016 0.225 RESID 58 (P): CA 64.592 64.592 65.072 -0.480 RESID 58 (P): CB 32.288 32.288 31.816 0.472 RESID 59 (V): N 117.104 117.104 115.195 1.909 RESID 59 (V): HA 3.909 3.909 4.172 -0.263 RESID 59 (V): C 177.077 177.077 176.677 0.400 RESID 59 (V): CA 64.722 64.722 64.437 0.285 RESID 59 (V): CB 31.961 31.961 31.596 0.365 RESID 59 (V): H 7.965 7.965 7.885 0.080 RESID 60 (S): N 113.119 113.119 114.181 -1.062 RESID 60 (S): HA 4.427 4.427 4.414 0.013 RESID 60 (S): C 175.252 175.252 174.070 1.182 RESID 60 (S): CA 58.314 58.314 58.774 -0.460 RESID 60 (S): CB 65.134 65.134 63.562 1.572 RESID 60 (S): H 7.691 7.691 7.648 0.043 RESID 61 (Q): N 115.138 115.138 115.989 -0.851 RESID 61 (Q): HA 3.860 3.860 3.972 -0.112 RESID 61 (Q): C 174.882 174.882 175.253 -0.371 RESID 61 (Q): CA 57.336 57.336 56.865 0.471 RESID 61 (Q): CB 26.000 26.000 26.517 -0.517 RESID 61 (Q): H 8.309 8.309 8.178 0.131 RESID 62 (C): N 116.568 116.568 116.911 -0.343 RESID 62 (C): HA 4.532 4.532 4.564 -0.032 RESID 62 (C): C 174.242 174.242 175.073 -0.831 RESID 62 (C): CA 58.084 58.084 58.448 -0.364 RESID 62 (C): CB 29.256 29.256 29.472 -0.216 RESID 62 (C): H 7.664 7.664 8.236 -0.572 RESID 63 (M): N 122.627 122.627 120.436 2.191 RESID 63 (M): HA 4.095 4.095 4.683 -0.588 RESID 63 (M): C 176.437 176.437 175.647 0.790 RESID 63 (M): CA 54.992 54.992 54.585 0.407 RESID 63 (M): CB 32.828 32.828 33.215 -0.388 RESID 63 (M): H 8.733 8.733 8.470 0.263 RESID 64 (R): N 124.300 124.300 120.329 3.971 RESID 64 (R): HA 4.467 4.467 4.345 0.122 RESID 64 (R): C 174.618 174.618 176.016 -1.398 RESID 64 (R): CA 53.788 53.788 56.977 -3.189 RESID 64 (R): CB 33.535 33.535 31.512 2.023 RESID 64 (R): H 8.995 8.995 8.011 0.984 RESID 65 (G): N 122.716 122.716 106.532 16.184 RESID 65 (G): C 174.589 174.589 173.255 1.334 RESID 65 (G): H 8.474 8.474 8.283 0.191 RESID 66 (V): N 124.050 124.050 120.962 3.088 RESID 66 (V): HA 4.195 4.195 3.613 0.582 RESID 66 (V): C 176.220 176.220 175.368 0.852 RESID 66 (V): CA 62.477 62.477 63.324 -0.847 RESID 66 (V): CB 32.677 32.677 32.313 0.363 RESID 66 (V): H 8.313 8.313 7.809 0.504 RESID 67 (R): N 131.490 131.490 128.066 3.424 RESID 67 (R): HA 4.048 4.048 4.531 -0.483 RESID 67 (R): C 173.497 173.497 174.136 -0.639 RESID 67 (R): CA 58.376 58.376 54.965 3.411 RESID 67 (R): CB 30.932 30.932 31.469 -0.537 RESID 67 (R): H 9.314 9.314 7.907 1.407 RESID 68 (L): N 130.230 130.230 127.411 2.819 RESID 68 (L): HA 5.204 5.204 4.625 0.579 RESID 68 (L): C 175.950 175.950 174.833 1.117 RESID 68 (L): CA 53.814 53.814 54.001 -0.187 RESID 68 (L): CB 44.093 44.093 43.243 0.850 RESID 68 (L): H 8.299 8.299 8.640 -0.341 RESID 69 (V): N 127.090 127.090 127.552 -0.462 RESID 69 (V): HA 4.327 4.327 4.408 -0.081 RESID 69 (V): C 176.155 176.155 175.172 0.983 RESID 69 (V): CA 61.354 61.354 61.101 0.253 RESID 69 (V): CB 35.105 35.105 34.372 0.733 RESID 69 (V): H 9.044 9.044 8.584 0.460 RESID 70 (E): N 128.672 128.672 125.802 2.870 RESID 70 (E): HA 3.916 3.916 4.023 -0.107 RESID 70 (E): C 175.891 175.891 176.495 -0.604 RESID 70 (E): CA 56.830 56.830 57.279 -0.448 RESID 70 (E): CB 27.190 27.190 27.806 -0.616 RESID 70 (E): H 9.646 9.646 9.264 0.382 RESID 71 (G): N 117.967 117.967 101.793 16.174 RESID 71 (G): C 173.327 173.327 173.758 -0.431 RESID 71 (G): CA 46.048 46.048 45.373 0.675 RESID 71 (G): H 8.417 8.417 8.227 0.190 RESID 72 (I): N 123.402 123.402 123.169 0.233 RESID 72 (I): HA 4.237 4.237 4.316 -0.079 RESID 72 (I): C 174.882 174.882 175.890 -1.008 RESID 72 (I): CA 61.428 61.428 61.963 -0.535 RESID 72 (I): CB 38.851 38.851 38.102 0.749 RESID 72 (I): H 8.124 8.124 7.732 0.392 RESID 73 (L): N 129.380 129.380 129.817 -0.437 RESID 73 (L): HA 5.199 5.199 4.978 0.221 RESID 73 (L): C 175.932 175.932 176.965 -1.033 RESID 73 (L): CA 54.245 54.245 53.777 0.468 RESID 73 (L): CB 41.882 41.882 40.033 1.849 RESID 73 (L): H 9.353 9.353 8.772 0.581 RESID 74 (H): N 120.040 120.040 126.792 -6.752 RESID 74 (H): HA 4.611 4.611 4.737 -0.126 RESID 74 (H): C 172.371 172.371 173.116 -0.745 RESID 74 (H): CA 53.825 53.825 54.671 -0.846 RESID 74 (H): CB 30.851 30.851 32.305 -1.454 RESID 74 (H): H 8.541 8.541 9.046 -0.505 RESID 75 (A): N 125.980 125.980 129.190 -3.210 RESID 75 (A): HA 1.749 1.749 3.784 -2.035 RESID 75 (A): CA 49.937 49.937 48.821 1.116 RESID 75 (A): CB 15.948 15.948 17.616 -1.668 RESID 75 (A): H 8.413 8.413 8.215 0.198 RESID 76 (P): HA 4.282 4.282 4.188 0.094 RESID 76 (P): C 176.185 176.185 176.019 0.166 RESID 76 (P): CA 62.281 62.281 61.830 0.451 RESID 76 (P): CB 32.272 32.272 32.482 -0.210 RESID 77 (D): N 122.297 122.297 116.763 5.534 RESID 77 (D): HA 4.090 4.090 4.398 -0.308 RESID 77 (D): C 176.977 176.977 176.858 0.119 RESID 77 (D): CA 57.504 57.504 55.141 2.363 RESID 77 (D): CB 39.910 39.910 40.473 -0.563 RESID 77 (D): H 8.454 8.454 8.295 0.159 RESID 78 (A): N 118.586 118.586 120.891 -2.305 RESID 78 (A): HA 4.249 4.249 4.361 -0.112 RESID 78 (A): C 177.458 177.458 177.403 0.055 RESID 78 (A): CA 52.724 52.724 52.293 0.431 RESID 78 (A): CB 18.746 18.746 20.062 -1.316 RESID 78 (A): H 8.032 8.032 7.622 0.410 RESID 79 (G): N 107.830 107.830 105.205 2.625 RESID 79 (G): C 172.928 172.928 174.302 -1.374 RESID 79 (G): CA 43.341 43.341 44.243 -0.902 RESID 79 (G): H 7.902 7.902 7.266 0.636 RESID 80 (W): N 119.474 119.474 123.433 -3.959 RESID 80 (W): HA 4.535 4.535 4.966 -0.431 RESID 80 (W): C 180.190 180.190 177.558 2.632 RESID 80 (W): CA 58.670 58.670 58.051 0.619 RESID 80 (W): CB 31.086 31.086 30.448 0.638 RESID 80 (W): H 8.389 8.389 8.549 -0.160 RESID 81 (G): N 103.130 103.130 104.538 -1.408 RESID 81 (G): C 174.110 174.110 172.819 1.291 RESID 81 (G): CA 45.879 45.879 44.748 1.131 RESID 81 (G): H 8.519 8.519 8.486 0.033 RESID 82 (N): N 120.652 120.652 119.031 1.621 RESID 82 (N): HA 5.076 5.076 5.430 -0.354 RESID 82 (N): C 175.211 175.211 174.968 0.243 RESID 82 (N): CA 51.985 51.985 52.464 -0.479 RESID 82 (N): CB 38.657 38.657 38.771 -0.114 RESID 82 (N): H 8.800 8.800 8.568 0.232 RESID 83 (L): N 118.129 118.129 116.066 2.063 RESID 83 (L): HA 4.129 4.129 5.051 -0.922 RESID 83 (L): C 174.442 174.442 175.942 -1.500 RESID 83 (L): CA 54.799 54.799 53.106 1.693 RESID 83 (L): CB 41.857 41.857 42.803 -0.946 RESID 83 (L): H 6.883 6.883 7.639 -0.756 RESID 84 (V): N 118.316 118.316 117.026 1.290 RESID 84 (V): HA 4.055 4.055 4.250 -0.195 RESID 84 (V): C 174.630 174.630 174.773 -0.143 RESID 84 (V): CA 62.443 62.443 62.168 0.275 RESID 84 (V): CB 31.958 31.958 32.732 -0.774 RESID 84 (V): H 7.835 7.835 7.846 -0.011 RESID 85 (Y): N 128.110 128.110 123.304 4.806 RESID 85 (Y): HA 4.697 4.697 5.416 -0.719 RESID 85 (Y): C 174.313 174.313 173.838 0.475 RESID 85 (Y): CA 58.121 58.121 54.576 3.545 RESID 85 (Y): CB 40.540 40.540 41.286 -0.746 RESID 85 (Y): H 8.886 8.886 9.011 -0.125 RESID 86 (V): N 122.593 122.593 122.387 0.206 RESID 86 (V): HA 4.755 4.755 3.952 0.803 RESID 86 (V): C 176.531 176.531 175.731 0.800 RESID 86 (V): CA 59.999 59.999 61.140 -1.141 RESID 86 (V): CB 33.419 33.419 33.374 0.045 RESID 86 (V): H 9.473 9.473 7.776 1.697 RESID 87 (V): N 124.298 124.298 126.611 -2.313 RESID 87 (V): HA 3.787 3.787 4.411 -0.624 RESID 87 (V): C 174.735 174.735 175.153 -0.418 RESID 87 (V): CA 63.726 63.726 61.858 1.869 RESID 87 (V): CB 32.723 32.723 31.383 1.340 RESID 87 (V): H 7.864 7.864 8.333 -0.469 RESID 88 (N): N 123.146 123.146 125.123 -1.977 RESID 88 (N): HA 4.774 4.774 4.774 0.000 RESID 88 (N): C 172.900 172.900 172.933 -0.033 RESID 88 (N): CA 51.332 51.332 52.110 -0.778 RESID 88 (N): CB 40.773 40.773 41.197 -0.424 RESID 88 (N): H 7.786 7.786 8.398 -0.612 N HA C CA CB H RESID 4 (S): -1.342 -0.246 -0.310 -0.530 0.423 -0.257 RESID 5 (H): -4.075 -0.044 -0.679 -0.701 -0.961 -0.089 RESID 6 (H): 2.215 -0.158 0.110 1.234 -2.098 1.579 RESID 7 (H): 1.788 -0.141 0.441 0.397 -2.220 0.492 RESID 8 (H): 3.447 -0.157 0.152 0.163 -1.899 0.651 RESID 9 (H): -0.205 -0.149 -1.050 -0.236 -1.764 0.196 RESID 10 (H): 1.248 -0.116 -0.741 -0.700 -1.803 0.007 RESID 11 (G): 2.691 ----- 1.035 0.262 ----- 0.275 RESID 12 (S): -3.196 -0.233 -0.095 1.011 -1.567 0.170 RESID 13 (M): 0.565 -0.055 0.382 -0.808 -0.356 0.270 RESID 14 (S): 1.741 -0.468 0.666 ----- ----- 0.043 RESID 15 (E): -0.623 -0.349 -0.119 -0.197 -1.325 -0.529 RESID 16 (Y): 4.291 0.083 0.663 0.767 -0.076 0.148 RESID 17 (I): -5.862 0.158 0.761 -0.322 0.633 0.856 RESID 18 (R): -6.289 -0.545 0.029 1.618 0.363 0.234 RESID 19 (V): 2.034 -0.224 -1.009 0.657 0.235 0.622 RESID 20 (T): 2.714 0.163 -2.530 -1.972 0.600 0.678 RESID 21 (E): 0.742 0.851 -0.930 -2.622 -1.290 -0.040 RESID 22 (D): 1.417 -0.103 -0.304 0.330 -0.285 0.482 RESID 23 (E): 5.172 -0.170 -1.040 1.276 -0.423 0.755 RESID 24 (N): -2.267 0.101 -0.852 -0.735 0.447 0.449 RESID 25 (D): 1.376 0.160 0.286 -0.834 -1.917 -0.237 RESID 26 (E): 5.674 -0.141 ----- 0.372 -1.823 0.330 RESID 27 (P): ----- 0.212 0.717 -0.660 1.614 ----- RESID 28 (I): -5.813 0.106 1.247 0.423 -0.093 1.316 RESID 29 (E): -7.028 -0.104 0.104 0.318 -0.947 -0.184 RESID 30 (I): 5.829 -0.016 ----- -1.756 -1.021 0.817 RESID 31 (P): ----- -0.215 -0.563 -0.046 0.425 ----- RESID 32 (S): -3.116 -0.158 1.299 -0.076 -0.605 -0.338 RESID 33 (E): -3.522 -0.069 0.686 ----- -0.862 0.660 RESID 34 (D): -1.176 -0.171 -1.540 0.112 -0.420 0.151 RESID 35 (D): -4.276 -0.040 0.410 -2.524 -1.164 -0.684 RESID 36 (G): 1.646 ----- 1.274 0.445 ----- 0.389 RESID 37 (T): 0.818 -0.218 2.058 -0.389 0.123 0.148 RESID 38 (V): -2.555 -0.144 0.494 -0.040 0.552 -0.024 RESID 39 (L): -1.846 0.251 0.632 0.036 -1.800 -0.159 RESID 40 (L): 1.180 -0.042 -0.083 0.542 -0.945 -0.182 RESID 41 (S): -1.273 0.094 -0.209 -1.422 -0.856 0.367 RESID 42 (T): 1.748 -0.154 0.403 0.192 -0.563 -0.138 RESID 43 (V): -0.020 -0.102 1.464 0.203 -0.017 -0.086 RESID 44 (T): 2.559 -0.196 0.916 -0.054 0.069 1.487 RESID 45 (A): -2.313 -0.077 -0.079 0.192 -0.573 -0.041 RESID 46 (Q): -1.355 -0.130 -0.541 -0.420 -0.553 -0.765 RESID 47 (F): -0.657 -0.086 ----- 0.813 0.179 0.707 RESID 48 (P): ----- -0.071 0.714 0.583 -0.358 ----- RESID 49 (G): -0.127 ----- -0.095 -0.143 ----- 0.003 RESID 50 (A): -0.329 -0.412 1.092 0.739 2.194 0.379 RESID 51 (C): -8.863 0.015 -0.528 -1.433 0.831 0.736 RESID 52 (G): -1.308 ----- -1.288 0.551 ----- -0.682 RESID 53 (L): -4.843 -0.181 -0.603 1.064 4.743 0.511 RESID 54 (R): -1.678 1.185 -0.881 0.107 0.430 0.992 RESID 55 (Y): -2.722 0.033 -2.134 -1.893 0.779 0.662 RESID 56 (R): -2.696 -0.496 1.469 0.749 -1.311 0.112 RESID 57 (N): 2.282 -0.469 ----- 0.943 -1.357 -0.214 RESID 58 (P): ----- -0.113 0.225 -0.480 0.472 ----- RESID 59 (V): 1.909 -0.263 0.400 0.285 0.365 0.080 RESID 60 (S): -1.062 0.013 1.182 -0.460 1.572 0.043 RESID 61 (Q): -0.851 -0.112 -0.371 0.471 -0.517 0.131 RESID 62 (C): -0.343 -0.032 -0.831 -0.364 -0.216 -0.572 RESID 63 (M): 2.191 -0.588 0.790 0.407 -0.388 0.263 RESID 64 (R): 3.971 0.122 -1.398 -3.189 2.023 0.984 RESID 65 (G): 16.184 ----- 1.334 ----- ----- 0.191 RESID 66 (V): 3.088 0.582 0.852 -0.847 0.363 0.504 RESID 67 (R): 3.424 -0.483 -0.639 3.411 -0.537 1.407 RESID 68 (L): 2.819 0.579 1.117 -0.187 0.850 -0.341 RESID 69 (V): -0.462 -0.081 0.983 0.253 0.733 0.460 RESID 70 (E): 2.870 -0.107 -0.604 -0.448 -0.616 0.382 RESID 71 (G): 16.174 ----- -0.431 0.675 ----- 0.190 RESID 72 (I): 0.233 -0.079 -1.008 -0.535 0.749 0.392 RESID 73 (L): -0.437 0.221 -1.033 0.468 1.849 0.581 RESID 74 (H): -6.752 -0.126 -0.745 -0.846 -1.454 -0.505 RESID 75 (A): -3.210 -2.035 ----- 1.116 -1.668 0.198 RESID 76 (P): ----- 0.094 0.166 0.451 -0.210 ----- RESID 77 (D): 5.534 -0.308 0.119 2.363 -0.563 0.159 RESID 78 (A): -2.305 -0.112 0.055 0.431 -1.316 0.410 RESID 79 (G): 2.625 ----- -1.374 -0.902 ----- 0.636 RESID 80 (W): -3.959 -0.431 2.632 0.619 0.638 -0.160 RESID 81 (G): -1.408 ----- 1.291 1.131 ----- 0.033 RESID 82 (N): 1.621 -0.354 0.243 -0.479 -0.114 0.232 RESID 83 (L): 2.063 -0.922 -1.500 1.693 -0.946 -0.756 RESID 84 (V): 1.290 -0.195 -0.143 0.275 -0.774 -0.011 RESID 85 (Y): 4.806 -0.719 0.475 3.545 -0.746 -0.125 RESID 86 (V): 0.206 0.803 0.800 -1.141 0.045 1.697 RESID 87 (V): -2.313 -0.624 -0.418 1.869 1.340 -0.469 RESID 88 (N): -1.977 0.000 -0.033 -0.778 -0.424 -0.612 DATA CS_STAT_INFO N RMS: 4.027 ppm Count: 80 Average Difference: -0.222 +/- 4.047 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 95 Average Difference: 0.077 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 81 Average Difference: -0.052 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 83 Average Difference: -0.057 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 76 Average Difference: 0.238 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 80 Average Difference: -0.231 +/- 0.528 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 173.355 0.406 RESID 3 (G): CA 45.130 45.130 45.268 -0.138 RESID 4 (S): N 115.011 115.011 119.845 -4.834 RESID 4 (S): HA 4.304 4.304 4.286 0.018 RESID 4 (S): C 174.600 174.600 174.218 0.382 RESID 4 (S): CA 57.900 57.900 58.722 -0.822 RESID 4 (S): CB 63.800 63.800 63.242 0.558 RESID 4 (S): H 8.185 8.185 8.265 -0.080 RESID 5 (H): N 120.326 120.326 124.994 -4.668 RESID 5 (H): HA 4.602 4.602 4.796 -0.194 RESID 5 (H): C 174.200 174.200 174.350 -0.150 RESID 5 (H): CA 55.268 55.268 54.670 0.598 RESID 5 (H): CB 29.000 29.000 30.687 -1.687 RESID 5 (H): H 8.641 8.641 8.315 0.326 RESID 6 (H): N 119.478 119.478 122.322 -2.844 RESID 6 (H): HA 4.627 4.627 4.470 0.157 RESID 6 (H): C 174.100 174.100 174.468 -0.368 RESID 6 (H): CA 55.268 55.268 55.634 -0.366 RESID 6 (H): CB 29.300 29.300 30.904 -1.603 RESID 6 (H): H 8.555 8.555 8.695 -0.140 RESID 7 (H): N 120.507 120.507 121.764 -1.257 RESID 7 (H): HA 4.581 4.581 4.704 -0.123 RESID 7 (H): C 174.100 174.100 174.906 -0.806 RESID 7 (H): CA 55.268 55.268 55.555 -0.287 RESID 7 (H): CB 29.300 29.300 30.779 -1.479 RESID 7 (H): H 8.777 8.777 8.543 0.234 RESID 8 (H): N 120.616 120.616 123.204 -2.588 RESID 8 (H): HA 4.600 4.600 4.651 -0.051 RESID 8 (H): C 174.200 174.200 175.870 -1.670 RESID 8 (H): CA 55.268 55.268 56.185 -0.917 RESID 8 (H): CB 29.300 29.300 31.093 -1.793 RESID 8 (H): H 8.777 8.777 9.099 -0.322 RESID 9 (H): N 121.131 121.131 116.730 4.401 RESID 9 (H): HA 4.580 4.580 4.295 0.285 RESID 9 (H): C 173.990 173.990 173.986 0.004 RESID 9 (H): CA 55.000 55.000 57.176 -2.176 RESID 9 (H): CB 29.400 29.400 27.543 1.857 RESID 9 (H): H 8.785 8.785 8.666 0.119 RESID 10 (H): N 121.437 121.437 117.137 4.300 RESID 10 (H): HA 4.594 4.594 4.660 -0.066 RESID 10 (H): C 174.577 174.577 173.981 0.596 RESID 10 (H): CA 55.268 55.268 55.303 -0.035 RESID 10 (H): CB 28.900 28.900 33.717 -4.817 RESID 10 (H): H 8.769 8.769 8.157 0.612 RESID 11 (G): N 111.579 111.579 109.169 2.410 RESID 11 (G): C 174.184 174.184 173.766 0.418 RESID 11 (G): CA 45.340 45.340 45.632 -0.292 RESID 11 (G): H 8.559 8.559 8.102 0.457 RESID 12 (S): N 115.987 115.987 118.127 -2.140 RESID 12 (S): HA 4.407 4.407 4.844 -0.437 RESID 12 (S): C 174.817 174.817 174.148 0.669 RESID 12 (S): CA 58.529 58.529 58.092 0.437 RESID 12 (S): CB 63.780 63.780 65.851 -2.071 RESID 12 (S): H 8.353 8.353 8.241 0.112 RESID 13 (M): N 121.805 121.805 121.120 0.685 RESID 13 (M): HA 4.521 4.521 4.806 -0.285 RESID 13 (M): C 176.003 176.003 177.017 -1.014 RESID 13 (M): CA 55.503 55.503 54.787 0.716 RESID 13 (M): CB 32.843 32.843 33.019 -0.176 RESID 13 (M): H 8.432 8.432 8.707 -0.275 RESID 14 (S): N 116.515 116.515 116.934 -0.419 RESID 14 (S): HA 4.265 4.265 4.369 -0.104 RESID 14 (S): C 174.055 174.055 175.161 -1.106 RESID 14 (S): H 8.205 8.205 8.258 -0.053 RESID 15 (E): N 122.455 122.455 119.466 2.989 RESID 15 (E): HA 4.235 4.235 4.642 -0.407 RESID 15 (E): C 174.900 174.900 175.009 -0.109 RESID 15 (E): CA 55.628 55.628 55.351 0.277 RESID 15 (E): CB 30.225 30.225 32.417 -2.192 RESID 15 (E): H 8.292 8.292 8.650 -0.358 RESID 16 (Y): N 118.896 118.896 119.933 -1.037 RESID 16 (Y): HA 5.061 5.061 4.742 0.319 RESID 16 (Y): C 174.935 174.935 174.790 0.145 RESID 16 (Y): CA 56.712 56.712 56.764 -0.052 RESID 16 (Y): CB 41.507 41.507 39.587 1.920 RESID 16 (Y): H 7.955 7.955 8.099 -0.144 RESID 17 (I): N 115.711 115.711 121.078 -5.367 RESID 17 (I): HA 4.549 4.549 4.389 0.160 RESID 17 (I): C 174.747 174.747 174.092 0.655 RESID 17 (I): CA 59.442 59.442 59.899 -0.457 RESID 17 (I): CB 40.859 40.859 39.848 1.011 RESID 17 (I): H 8.890 8.890 7.838 1.052 RESID 18 (R): N 123.175 123.175 129.046 -5.871 RESID 18 (R): HA 4.880 4.880 5.649 -0.769 RESID 18 (R): C 174.988 174.988 174.941 0.047 RESID 18 (R): CA 55.844 55.844 54.269 1.575 RESID 18 (R): CB 31.730 31.730 31.722 0.008 RESID 18 (R): H 8.636 8.636 8.364 0.272 RESID 19 (V): N 122.554 122.554 120.398 2.156 RESID 19 (V): HA 5.464 5.464 5.660 -0.196 RESID 19 (V): C 173.984 173.984 174.885 -0.901 RESID 19 (V): CA 59.894 59.894 59.293 0.601 RESID 19 (V): CB 35.709 35.709 35.509 0.200 RESID 19 (V): H 8.916 8.916 8.139 0.777 RESID 20 (T): N 118.638 118.638 115.973 2.665 RESID 20 (T): HA 5.081 5.081 4.975 0.106 RESID 20 (T): C 172.312 172.312 174.714 -2.402 RESID 20 (T): CA 57.731 57.731 59.746 -2.015 RESID 20 (T): CB 71.835 71.835 71.421 0.414 RESID 20 (T): H 8.794 8.794 8.152 0.642 RESID 21 (E): N 124.307 124.307 124.078 0.229 RESID 21 (E): HA 4.174 4.174 3.395 0.779 RESID 21 (E): C 175.258 175.258 175.979 -0.721 RESID 21 (E): CA 56.900 56.900 59.252 -2.352 RESID 21 (E): CB 28.952 28.952 30.097 -1.145 RESID 21 (E): H 8.792 8.792 8.914 -0.122 RESID 22 (D): N 117.282 117.282 118.146 -0.864 RESID 22 (D): HA 4.604 4.604 4.794 -0.190 RESID 22 (D): C 175.387 175.387 177.345 -1.958 RESID 22 (D): CA 53.465 53.465 52.697 0.768 RESID 22 (D): CB 42.875 42.875 43.557 -0.682 RESID 22 (D): H 7.932 7.932 7.547 0.385 RESID 23 (E): N 123.785 123.785 122.543 1.242 RESID 23 (E): HA 3.938 3.938 3.975 -0.037 RESID 23 (E): C 176.062 176.062 176.352 -0.290 RESID 23 (E): CA 59.442 59.442 58.946 0.496 RESID 23 (E): CB 29.436 29.436 29.234 0.202 RESID 23 (E): H 9.232 9.232 8.715 0.517 RESID 24 (N): N 115.807 115.807 117.618 -1.811 RESID 24 (N): HA 4.688 4.688 4.698 -0.010 RESID 24 (N): C 174.636 174.636 175.485 -0.849 RESID 24 (N): CA 53.898 53.898 53.829 0.069 RESID 24 (N): CB 38.903 38.903 38.207 0.696 RESID 24 (N): H 8.694 8.694 8.396 0.298 RESID 25 (D): N 119.629 119.629 120.042 -0.413 RESID 25 (D): HA 4.955 4.955 4.772 0.183 RESID 25 (D): C 175.269 175.269 175.026 0.243 RESID 25 (D): CA 52.190 52.190 53.723 -1.533 RESID 25 (D): CB 40.792 40.792 42.566 -1.774 RESID 25 (D): H 7.987 7.987 7.510 0.477 RESID 26 (E): N 123.692 123.692 118.860 4.832 RESID 26 (E): HA 4.522 4.522 4.537 -0.015 RESID 26 (E): CA 54.120 54.120 54.481 -0.361 RESID 26 (E): CB 28.899 28.899 30.116 -1.217 RESID 26 (E): H 8.718 8.718 8.512 0.206 RESID 27 (P): HA 4.729 4.729 4.487 0.242 RESID 27 (P): C 176.126 176.126 176.588 -0.462 RESID 27 (P): CA 62.351 62.351 62.893 -0.542 RESID 27 (P): CB 33.519 33.519 31.802 1.717 RESID 28 (I): N 118.646 118.646 123.616 -4.970 RESID 28 (I): HA 4.474 4.474 4.383 0.091 RESID 28 (I): C 175.181 175.181 174.876 0.305 RESID 28 (I): CA 59.448 59.448 60.457 -1.009 RESID 28 (I): CB 40.626 40.626 39.664 0.962 RESID 28 (I): H 9.244 9.244 8.005 1.239 RESID 29 (E): N 120.763 120.763 122.801 -2.038 RESID 29 (E): HA 4.905 4.905 5.392 -0.487 RESID 29 (E): C 175.739 175.739 175.780 -0.041 RESID 29 (E): CA 55.288 55.288 54.854 0.434 RESID 29 (E): CB 29.040 29.040 30.785 -1.746 RESID 29 (E): H 8.220 8.220 8.335 -0.115 RESID 30 (I): N 124.950 124.950 118.170 6.780 RESID 30 (I): HA 4.746 4.746 4.787 -0.041 RESID 30 (I): CA 55.714 55.714 57.536 -1.822 RESID 30 (I): CB 38.853 38.853 40.071 -1.218 RESID 30 (I): H 9.307 9.307 8.146 1.161 RESID 31 (P): HA 4.383 4.383 4.653 -0.270 RESID 31 (P): C 175.768 175.768 176.279 -0.511 RESID 31 (P): CA 62.782 62.782 62.926 -0.144 RESID 31 (P): CB 32.367 32.367 32.086 0.281 RESID 32 (S): N 114.522 114.522 116.504 -1.982 RESID 32 (S): HA 4.567 4.567 4.778 -0.211 RESID 32 (S): C 175.170 175.170 174.269 0.901 RESID 32 (S): CA 56.211 56.211 56.093 0.118 RESID 32 (S): CB 65.701 65.701 65.928 -0.227 RESID 32 (S): H 7.835 7.835 8.225 -0.390 RESID 33 (E): N 118.001 118.001 120.080 -2.079 RESID 33 (E): HA 4.293 4.293 4.305 -0.012 RESID 33 (E): C 178.843 178.843 178.070 0.773 RESID 33 (E): CB 30.593 30.593 30.599 -0.006 RESID 33 (E): H 9.229 9.229 8.467 0.762 RESID 34 (D): N 122.097 122.097 118.721 3.376 RESID 34 (D): HA 4.272 4.272 4.446 -0.174 RESID 34 (D): C 175.680 175.680 177.601 -1.921 RESID 34 (D): CA 56.962 56.962 57.410 -0.448 RESID 34 (D): CB 40.086 40.086 40.620 -0.534 RESID 34 (D): H 9.067 9.067 8.781 0.286 RESID 35 (D): N 115.678 115.678 120.181 -4.503 RESID 35 (D): HA 4.495 4.495 4.417 0.078 RESID 35 (D): C 177.470 177.470 177.052 0.418 RESID 35 (D): CA 52.916 52.916 55.980 -3.064 RESID 35 (D): CB 39.813 39.813 40.892 -1.079 RESID 35 (D): H 7.701 7.701 8.479 -0.778 RESID 36 (G): N 107.781 107.781 106.202 1.579 RESID 36 (G): C 175.387 175.387 174.562 0.825 RESID 36 (G): CA 45.526 45.526 44.999 0.527 RESID 36 (G): H 8.211 8.211 8.282 -0.071 RESID 37 (T): N 113.224 113.224 114.342 -1.118 RESID 37 (T): HA 4.787 4.787 4.769 0.018 RESID 37 (T): C 175.874 175.874 174.126 1.748 RESID 37 (T): CA 61.569 61.569 63.007 -1.438 RESID 37 (T): CB 71.292 71.292 69.950 1.342 RESID 37 (T): H 7.890 7.890 7.917 -0.027 RESID 38 (V): N 117.698 117.698 119.557 -1.859 RESID 38 (V): HA 4.347 4.347 4.311 0.036 RESID 38 (V): C 175.187 175.187 174.342 0.845 RESID 38 (V): CA 61.037 61.037 61.063 -0.026 RESID 38 (V): CB 35.474 35.474 35.272 0.202 RESID 38 (V): H 8.382 8.382 8.358 0.024 RESID 39 (L): N 126.182 126.182 127.393 -1.211 RESID 39 (L): HA 4.499 4.499 4.282 0.217 RESID 39 (L): C 178.655 178.655 177.402 1.253 RESID 39 (L): CA 54.994 54.994 55.317 -0.323 RESID 39 (L): CB 40.660 40.660 43.324 -2.663 RESID 39 (L): H 8.516 8.516 8.738 -0.222 RESID 40 (L): N 125.652 125.652 125.702 -0.050 RESID 40 (L): HA 3.973 3.973 4.035 -0.062 RESID 40 (L): C 178.620 178.620 178.594 0.026 RESID 40 (L): CA 58.256 58.256 57.597 0.659 RESID 40 (L): CB 40.998 40.998 41.282 -0.284 RESID 40 (L): H 8.666 8.666 8.878 -0.212 RESID 41 (S): N 112.797 112.797 111.710 1.087 RESID 41 (S): HA 4.359 4.359 4.166 0.193 RESID 41 (S): C 176.760 176.760 176.163 0.597 RESID 41 (S): CA 60.390 60.390 61.219 -0.829 RESID 41 (S): CB 62.032 62.032 62.754 -0.722 RESID 41 (S): H 8.758 8.758 8.547 0.211 RESID 42 (T): N 121.066 121.066 118.409 2.657 RESID 42 (T): HA 3.993 3.993 4.176 -0.183 RESID 42 (T): C 176.226 176.226 175.621 0.605 RESID 42 (T): CA 65.206 65.206 65.392 -0.186 RESID 42 (T): CB 67.912 67.912 68.782 -0.870 RESID 42 (T): H 7.461 7.461 7.515 -0.054 RESID 43 (V): N 120.996 120.996 121.569 -0.573 RESID 43 (V): HA 3.594 3.594 3.571 0.023 RESID 43 (V): C 178.796 178.796 176.990 1.806 RESID 43 (V): CA 66.808 66.808 66.589 0.219 RESID 43 (V): CB 31.840 31.840 31.884 -0.045 RESID 43 (V): H 7.288 7.288 7.412 -0.124 RESID 44 (T): N 113.305 113.305 110.852 2.453 RESID 44 (T): HA 4.202 4.202 4.331 -0.129 RESID 44 (T): C 176.337 176.337 175.411 0.926 RESID 44 (T): CA 64.358 64.358 64.457 -0.099 RESID 44 (T): CB 68.969 68.969 68.789 0.180 RESID 44 (T): H 9.189 9.189 7.728 1.461 RESID 45 (A): N 121.618 121.618 123.652 -2.034 RESID 45 (A): HA 4.049 4.049 4.002 0.047 RESID 45 (A): C 178.685 178.685 178.731 -0.046 RESID 45 (A): CA 54.626 54.626 54.641 -0.014 RESID 45 (A): CB 18.277 18.277 18.557 -0.280 RESID 45 (A): H 7.274 7.274 7.288 -0.014 RESID 46 (Q): N 112.595 112.595 113.768 -1.173 RESID 46 (Q): HA 4.130 4.130 4.306 -0.176 RESID 46 (Q): C 174.823 174.823 175.974 -1.151 RESID 46 (Q): CA 55.250 55.250 55.338 -0.088 RESID 46 (Q): CB 29.920 29.920 30.926 -1.006 RESID 46 (Q): H 6.860 6.860 7.547 -0.687 RESID 47 (F): N 118.197 118.197 118.646 -0.449 RESID 47 (F): HA 4.965 4.965 5.092 -0.127 RESID 47 (F): CA 54.741 54.741 53.733 1.008 RESID 47 (F): CB 39.614 39.614 38.505 1.109 RESID 47 (F): H 8.344 8.344 7.686 0.658 RESID 48 (P): HA 4.440 4.440 4.509 -0.069 RESID 48 (P): C 178.626 178.626 177.732 0.894 RESID 48 (P): CA 64.340 64.340 63.679 0.661 RESID 48 (P): CB 31.446 31.446 32.161 -0.715 RESID 49 (G): N 111.697 111.697 110.317 1.380 RESID 49 (G): C 174.307 174.307 174.186 0.121 RESID 49 (G): CA 44.761 44.761 45.274 -0.513 RESID 49 (G): H 8.849 8.849 8.655 0.194 RESID 50 (A): N 122.602 122.602 121.219 1.383 RESID 50 (A): HA 3.828 3.828 4.565 -0.737 RESID 50 (A): C 177.534 177.534 176.434 1.100 RESID 50 (A): CA 53.406 53.406 52.271 1.135 RESID 50 (A): CB 20.390 20.390 19.434 0.956 RESID 50 (A): H 8.032 8.032 7.504 0.528 RESID 51 (C): N 114.410 114.410 122.582 -8.172 RESID 51 (C): HA 4.545 4.545 4.580 -0.035 RESID 51 (C): C 174.248 174.248 174.952 -0.704 RESID 51 (C): CA 57.407 57.407 59.556 -2.149 RESID 51 (C): CB 29.813 29.813 29.709 0.103 RESID 51 (C): H 9.094 9.094 8.478 0.616 RESID 52 (G): N 106.620 106.620 107.713 -1.093 RESID 52 (G): C 170.769 170.769 172.109 -1.340 RESID 52 (G): CA 44.961 44.961 44.491 0.470 RESID 52 (G): H 7.467 7.467 7.926 -0.459 RESID 53 (L): N 117.961 117.961 122.142 -4.181 RESID 53 (L): HA 5.345 5.345 5.367 -0.022 RESID 53 (L): C 175.563 175.563 176.292 -0.729 RESID 53 (L): CA 53.652 53.652 52.486 1.166 RESID 53 (L): CB 48.585 48.585 43.882 4.703 RESID 53 (L): H 8.900 8.900 8.320 0.580 RESID 54 (R): N 119.739 119.739 120.929 -1.190 RESID 54 (R): HA 5.611 5.611 4.402 1.209 RESID 54 (R): C 173.638 173.638 174.429 -0.791 RESID 54 (R): CA 54.447 54.447 54.344 0.103 RESID 54 (R): CB 34.538 34.538 34.102 0.436 RESID 54 (R): H 9.493 9.493 8.386 1.107 RESID 55 (Y): N 115.879 115.879 118.490 -2.611 RESID 55 (Y): HA 4.788 4.788 4.741 0.047 RESID 55 (Y): C 172.417 172.417 174.443 -2.026 RESID 55 (Y): CA 55.993 55.993 57.781 -1.788 RESID 55 (Y): CB 41.100 41.100 40.472 0.628 RESID 55 (Y): H 8.972 8.972 8.129 0.843 RESID 56 (R): N 121.380 121.380 123.691 -2.311 RESID 56 (R): HA 4.283 4.283 4.764 -0.481 RESID 56 (R): C 175.598 175.598 174.144 1.454 RESID 56 (R): CA 55.168 55.168 54.409 0.759 RESID 56 (R): CB 30.753 30.753 32.344 -1.591 RESID 56 (R): H 8.883 8.883 8.492 0.391 RESID 57 (N): N 127.980 127.980 125.974 2.006 RESID 57 (N): HA 4.808 4.808 5.285 -0.477 RESID 57 (N): CA 51.255 51.255 50.436 0.819 RESID 57 (N): CB 39.741 39.741 41.086 -1.345 RESID 57 (N): H 8.428 8.428 8.535 -0.107 RESID 58 (P): HA 4.293 4.293 4.412 -0.119 RESID 58 (P): C 177.241 177.241 177.020 0.221 RESID 58 (P): CA 64.592 64.592 64.995 -0.403 RESID 58 (P): CB 32.288 32.288 31.825 0.463 RESID 59 (V): N 117.104 117.104 114.772 2.332 RESID 59 (V): HA 3.909 3.909 4.224 -0.315 RESID 59 (V): C 177.077 177.077 177.584 -0.507 RESID 59 (V): CA 64.722 64.722 64.343 0.379 RESID 59 (V): CB 31.961 31.961 31.730 0.231 RESID 59 (V): H 7.965 7.965 7.884 0.081 RESID 60 (S): N 113.119 113.119 114.570 -1.451 RESID 60 (S): HA 4.427 4.427 4.349 0.078 RESID 60 (S): C 175.252 175.252 174.432 0.820 RESID 60 (S): CA 58.314 58.314 59.139 -0.825 RESID 60 (S): CB 65.134 65.134 63.294 1.840 RESID 60 (S): H 7.691 7.691 7.960 -0.269 RESID 61 (Q): N 115.138 115.138 117.123 -1.985 RESID 61 (Q): HA 3.860 3.860 3.925 -0.065 RESID 61 (Q): C 174.882 174.882 175.066 -0.184 RESID 61 (Q): CA 57.336 57.336 57.421 -0.085 RESID 61 (Q): CB 26.000 26.000 26.143 -0.143 RESID 61 (Q): H 8.309 8.309 8.241 0.068 RESID 62 (C): N 116.568 116.568 117.868 -1.300 RESID 62 (C): HA 4.532 4.532 4.589 -0.057 RESID 62 (C): C 174.242 174.242 174.826 -0.584 RESID 62 (C): CA 58.084 58.084 57.251 0.833 RESID 62 (C): CB 29.256 29.256 29.736 -0.480 RESID 62 (C): H 7.664 7.664 7.748 -0.084 RESID 63 (M): N 122.627 122.627 119.117 3.510 RESID 63 (M): HA 4.095 4.095 4.921 -0.826 RESID 63 (M): C 176.437 176.437 174.583 1.854 RESID 63 (M): CA 54.992 54.992 54.693 0.299 RESID 63 (M): CB 32.828 32.828 32.860 -0.032 RESID 63 (M): H 8.733 8.733 8.455 0.278 RESID 64 (R): N 124.300 124.300 120.724 3.576 RESID 64 (R): HA 4.467 4.467 4.352 0.115 RESID 64 (R): C 174.618 174.618 176.053 -1.435 RESID 64 (R): CA 53.788 53.788 56.981 -3.193 RESID 64 (R): CB 33.535 33.535 31.548 1.987 RESID 64 (R): H 8.995 8.995 8.169 0.826 RESID 65 (G): N 122.716 122.716 106.921 15.795 RESID 65 (G): C 174.589 174.589 173.333 1.256 RESID 65 (G): H 8.474 8.474 8.277 0.198 RESID 66 (V): N 124.050 124.050 121.844 2.206 RESID 66 (V): HA 4.195 4.195 3.644 0.551 RESID 66 (V): C 176.220 176.220 175.869 0.351 RESID 66 (V): CA 62.477 62.477 63.487 -1.010 RESID 66 (V): CB 32.677 32.677 31.851 0.826 RESID 66 (V): H 8.313 8.313 7.575 0.738 RESID 67 (R): N 131.490 131.490 128.515 2.975 RESID 67 (R): HA 4.048 4.048 4.514 -0.466 RESID 67 (R): C 173.497 173.497 174.510 -1.013 RESID 67 (R): CA 58.376 58.376 55.234 3.142 RESID 67 (R): CB 30.932 30.932 31.836 -0.904 RESID 67 (R): H 9.314 9.314 7.930 1.384 RESID 68 (L): N 130.230 130.230 126.477 3.753 RESID 68 (L): HA 5.204 5.204 4.621 0.583 RESID 68 (L): C 175.950 175.950 174.816 1.134 RESID 68 (L): CA 53.814 53.814 53.879 -0.065 RESID 68 (L): CB 44.093 44.093 43.993 0.100 RESID 68 (L): H 8.299 8.299 8.537 -0.238 RESID 69 (V): N 127.090 127.090 127.107 -0.017 RESID 69 (V): HA 4.327 4.327 4.382 -0.055 RESID 69 (V): C 176.155 176.155 175.184 0.971 RESID 69 (V): CA 61.354 61.354 61.578 -0.224 RESID 69 (V): CB 35.105 35.105 34.192 0.913 RESID 69 (V): H 9.044 9.044 8.399 0.645 RESID 70 (E): N 128.672 128.672 125.873 2.799 RESID 70 (E): HA 3.916 3.916 4.020 -0.104 RESID 70 (E): C 175.891 175.891 176.522 -0.631 RESID 70 (E): CA 56.830 56.830 57.224 -0.394 RESID 70 (E): CB 27.190 27.190 27.882 -0.692 RESID 70 (E): H 9.646 9.646 9.205 0.441 RESID 71 (G): N 117.967 117.967 102.056 15.911 RESID 71 (G): C 173.327 173.327 173.815 -0.488 RESID 71 (G): CA 46.048 46.048 45.311 0.737 RESID 71 (G): H 8.417 8.417 8.225 0.192 RESID 72 (I): N 123.402 123.402 123.472 -0.070 RESID 72 (I): HA 4.237 4.237 4.333 -0.096 RESID 72 (I): C 174.882 174.882 176.016 -1.134 RESID 72 (I): CA 61.428 61.428 61.895 -0.467 RESID 72 (I): CB 38.851 38.851 38.010 0.841 RESID 72 (I): H 8.124 8.124 7.713 0.411 RESID 73 (L): N 129.380 129.380 130.237 -0.857 RESID 73 (L): HA 5.199 5.199 4.859 0.340 RESID 73 (L): C 175.932 175.932 176.867 -0.935 RESID 73 (L): CA 54.245 54.245 53.901 0.344 RESID 73 (L): CB 41.882 41.882 40.053 1.829 RESID 73 (L): H 9.353 9.353 8.759 0.594 RESID 74 (H): N 120.040 120.040 126.829 -6.789 RESID 74 (H): HA 4.611 4.611 4.712 -0.101 RESID 74 (H): C 172.371 172.371 173.120 -0.749 RESID 74 (H): CA 53.825 53.825 54.706 -0.881 RESID 74 (H): CB 30.851 30.851 32.215 -1.365 RESID 74 (H): H 8.541 8.541 8.730 -0.189 RESID 75 (A): N 125.980 125.980 129.032 -3.052 RESID 75 (A): HA 1.749 1.749 3.884 -2.135 RESID 75 (A): CA 49.937 49.937 48.741 1.196 RESID 75 (A): CB 15.948 15.948 17.745 -1.797 RESID 75 (A): H 8.413 8.413 8.220 0.193 RESID 76 (P): HA 4.282 4.282 4.184 0.098 RESID 76 (P): C 176.185 176.185 175.971 0.214 RESID 76 (P): CA 62.281 62.281 61.952 0.329 RESID 76 (P): CB 32.272 32.272 32.308 -0.036 RESID 77 (D): N 122.297 122.297 116.556 5.741 RESID 77 (D): HA 4.090 4.090 4.412 -0.322 RESID 77 (D): C 176.977 176.977 176.589 0.388 RESID 77 (D): CA 57.504 57.504 55.455 2.049 RESID 77 (D): CB 39.910 39.910 40.255 -0.345 RESID 77 (D): H 8.454 8.454 8.265 0.189 RESID 78 (A): N 118.586 118.586 120.900 -2.314 RESID 78 (A): HA 4.249 4.249 4.343 -0.094 RESID 78 (A): C 177.458 177.458 177.775 -0.317 RESID 78 (A): CA 52.724 52.724 52.197 0.527 RESID 78 (A): CB 18.746 18.746 19.919 -1.173 RESID 78 (A): H 8.032 8.032 7.607 0.425 RESID 79 (G): N 107.830 107.830 105.651 2.179 RESID 79 (G): C 172.928 172.928 173.518 -0.590 RESID 79 (G): CA 43.341 43.341 44.233 -0.892 RESID 79 (G): H 7.902 7.902 7.290 0.612 RESID 80 (W): N 119.474 119.474 122.424 -2.950 RESID 80 (W): HA 4.535 4.535 4.715 -0.180 RESID 80 (W): C 180.190 180.190 177.214 2.976 RESID 80 (W): CA 58.670 58.670 58.233 0.437 RESID 80 (W): CB 31.086 31.086 30.311 0.775 RESID 80 (W): H 8.389 8.389 8.419 -0.030 RESID 81 (G): N 103.130 103.130 105.020 -1.890 RESID 81 (G): C 174.110 174.110 172.469 1.641 RESID 81 (G): CA 45.879 45.879 45.155 0.724 RESID 81 (G): H 8.519 8.519 8.679 -0.160 RESID 82 (N): N 120.652 120.652 118.004 2.648 RESID 82 (N): HA 5.076 5.076 5.246 -0.170 RESID 82 (N): C 175.211 175.211 175.711 -0.500 RESID 82 (N): CA 51.985 51.985 52.308 -0.323 RESID 82 (N): CB 38.657 38.657 38.721 -0.064 RESID 82 (N): H 8.800 8.800 8.520 0.280 RESID 83 (L): N 118.129 118.129 116.615 1.514 RESID 83 (L): HA 4.129 4.129 4.996 -0.867 RESID 83 (L): C 174.442 174.442 175.572 -1.130 RESID 83 (L): CA 54.799 54.799 53.867 0.932 RESID 83 (L): CB 41.857 41.857 43.913 -2.056 RESID 83 (L): H 6.883 6.883 7.600 -0.717 RESID 84 (V): N 118.316 118.316 116.759 1.557 RESID 84 (V): HA 4.055 4.055 4.426 -0.371 RESID 84 (V): C 174.630 174.630 174.870 -0.240 RESID 84 (V): CA 62.443 62.443 61.925 0.519 RESID 84 (V): CB 31.958 31.958 32.764 -0.806 RESID 84 (V): H 7.835 7.835 7.804 0.031 RESID 85 (Y): N 128.110 128.110 124.521 3.589 RESID 85 (Y): HA 4.697 4.697 5.424 -0.727 RESID 85 (Y): C 174.313 174.313 174.077 0.236 RESID 85 (Y): CA 58.121 58.121 54.424 3.697 RESID 85 (Y): CB 40.540 40.540 40.913 -0.373 RESID 85 (Y): H 8.886 8.886 9.022 -0.136 RESID 86 (V): N 122.593 122.593 123.112 -0.519 RESID 86 (V): HA 4.755 4.755 3.960 0.795 RESID 86 (V): C 176.531 176.531 175.784 0.747 RESID 86 (V): CA 59.999 59.999 60.556 -0.557 RESID 86 (V): CB 33.419 33.419 33.416 0.003 RESID 86 (V): H 9.473 9.473 7.702 1.771 RESID 87 (V): N 124.298 124.298 127.658 -3.360 RESID 87 (V): HA 3.787 3.787 4.012 -0.225 RESID 87 (V): C 174.735 174.735 175.213 -0.478 RESID 87 (V): CA 63.726 63.726 63.125 0.601 RESID 87 (V): CB 32.723 32.723 32.063 0.660 RESID 87 (V): H 7.864 7.864 8.284 -0.420 RESID 88 (N): N 123.146 123.146 123.521 -0.375 RESID 88 (N): HA 4.774 4.774 4.817 -0.043 RESID 88 (N): C 172.900 172.900 174.012 -1.112 RESID 88 (N): CA 51.332 51.332 52.140 -0.808 RESID 88 (N): CB 40.773 40.773 39.681 1.092 RESID 88 (N): H 7.786 7.786 8.055 -0.269 N HA C CA CB H RESID 4 (S): -4.834 0.018 0.382 -0.822 0.558 -0.080 RESID 5 (H): -4.668 -0.194 -0.150 0.598 -1.687 0.326 RESID 6 (H): -2.844 0.157 -0.368 -0.366 -1.603 -0.140 RESID 7 (H): -1.257 -0.123 -0.806 -0.287 -1.479 0.234 RESID 8 (H): -2.588 -0.051 -1.670 -0.917 -1.793 -0.322 RESID 9 (H): 4.401 0.285 0.004 -2.176 1.857 0.119 RESID 10 (H): 4.300 -0.066 0.596 -0.035 -4.817 0.612 RESID 11 (G): 2.410 ----- 0.418 -0.292 ----- 0.457 RESID 12 (S): -2.140 -0.437 0.669 0.437 -2.071 0.112 RESID 13 (M): 0.685 -0.285 -1.014 0.716 -0.176 -0.275 RESID 14 (S): -0.419 -0.104 -1.106 ----- ----- -0.053 RESID 15 (E): 2.989 -0.407 -0.109 0.277 -2.192 -0.358 RESID 16 (Y): -1.037 0.319 0.145 -0.052 1.920 -0.144 RESID 17 (I): -5.367 0.160 0.655 -0.457 1.011 1.052 RESID 18 (R): -5.871 -0.769 0.047 1.575 0.008 0.272 RESID 19 (V): 2.156 -0.196 -0.901 0.601 0.200 0.777 RESID 20 (T): 2.665 0.106 -2.402 -2.015 0.414 0.642 RESID 21 (E): 0.229 0.779 -0.721 -2.352 -1.145 -0.122 RESID 22 (D): -0.864 -0.190 -1.958 0.768 -0.682 0.385 RESID 23 (E): 1.242 -0.037 -0.290 0.496 0.202 0.517 RESID 24 (N): -1.811 -0.010 -0.849 0.069 0.696 0.298 RESID 25 (D): -0.413 0.183 0.243 -1.533 -1.774 0.477 RESID 26 (E): 4.832 -0.015 ----- -0.361 -1.217 0.206 RESID 27 (P): ----- 0.242 -0.462 -0.542 1.717 ----- RESID 28 (I): -4.970 0.091 0.305 -1.009 0.962 1.239 RESID 29 (E): -2.038 -0.487 -0.041 0.434 -1.746 -0.115 RESID 30 (I): 6.780 -0.041 ----- -1.822 -1.218 1.161 RESID 31 (P): ----- -0.270 -0.511 -0.144 0.281 ----- RESID 32 (S): -1.982 -0.211 0.901 0.118 -0.227 -0.390 RESID 33 (E): -2.079 -0.012 0.773 ----- -0.006 0.762 RESID 34 (D): 3.376 -0.174 -1.921 -0.448 -0.534 0.286 RESID 35 (D): -4.503 0.078 0.418 -3.064 -1.079 -0.778 RESID 36 (G): 1.579 ----- 0.825 0.527 ----- -0.071 RESID 37 (T): -1.118 0.018 1.748 -1.438 1.342 -0.027 RESID 38 (V): -1.859 0.036 0.845 -0.026 0.202 0.024 RESID 39 (L): -1.211 0.217 1.253 -0.323 -2.663 -0.222 RESID 40 (L): -0.050 -0.062 0.026 0.659 -0.284 -0.212 RESID 41 (S): 1.087 0.193 0.597 -0.829 -0.722 0.211 RESID 42 (T): 2.657 -0.183 0.605 -0.186 -0.870 -0.054 RESID 43 (V): -0.573 0.023 1.806 0.219 -0.045 -0.124 RESID 44 (T): 2.453 -0.129 0.926 -0.099 0.180 1.461 RESID 45 (A): -2.034 0.047 -0.046 -0.014 -0.280 -0.014 RESID 46 (Q): -1.173 -0.176 -1.151 -0.088 -1.006 -0.687 RESID 47 (F): -0.449 -0.127 ----- 1.008 1.109 0.658 RESID 48 (P): ----- -0.069 0.894 0.661 -0.715 ----- RESID 49 (G): 1.380 ----- 0.121 -0.513 ----- 0.194 RESID 50 (A): 1.383 -0.737 1.100 1.135 0.956 0.528 RESID 51 (C): -8.172 -0.035 -0.704 -2.149 0.103 0.616 RESID 52 (G): -1.093 ----- -1.340 0.470 ----- -0.459 RESID 53 (L): -4.181 -0.022 -0.729 1.166 4.703 0.580 RESID 54 (R): -1.190 1.209 -0.791 0.103 0.436 1.107 RESID 55 (Y): -2.611 0.047 -2.026 -1.788 0.628 0.843 RESID 56 (R): -2.311 -0.481 1.454 0.759 -1.591 0.391 RESID 57 (N): 2.006 -0.477 ----- 0.819 -1.345 -0.107 RESID 58 (P): ----- -0.119 0.221 -0.403 0.463 ----- RESID 59 (V): 2.332 -0.315 -0.507 0.379 0.231 0.081 RESID 60 (S): -1.451 0.078 0.820 -0.825 1.840 -0.269 RESID 61 (Q): -1.985 -0.065 -0.184 -0.085 -0.143 0.068 RESID 62 (C): -1.300 -0.057 -0.584 0.833 -0.480 -0.084 RESID 63 (M): 3.510 -0.826 1.854 0.299 -0.032 0.278 RESID 64 (R): 3.576 0.115 -1.435 -3.193 1.987 0.826 RESID 65 (G): 15.795 ----- 1.256 ----- ----- 0.198 RESID 66 (V): 2.206 0.551 0.351 -1.010 0.826 0.738 RESID 67 (R): 2.975 -0.466 -1.013 3.142 -0.904 1.384 RESID 68 (L): 3.753 0.583 1.134 -0.065 0.100 -0.238 RESID 69 (V): -0.017 -0.055 0.971 -0.224 0.913 0.645 RESID 70 (E): 2.799 -0.104 -0.631 -0.394 -0.692 0.441 RESID 71 (G): 15.911 ----- -0.488 0.737 ----- 0.192 RESID 72 (I): -0.070 -0.096 -1.134 -0.467 0.841 0.411 RESID 73 (L): -0.857 0.340 -0.935 0.344 1.829 0.594 RESID 74 (H): -6.789 -0.101 -0.749 -0.881 -1.365 -0.189 RESID 75 (A): -3.052 -2.135 ----- 1.196 -1.797 0.193 RESID 76 (P): ----- 0.098 0.214 0.329 -0.036 ----- RESID 77 (D): 5.741 -0.322 0.388 2.049 -0.345 0.189 RESID 78 (A): -2.314 -0.094 -0.317 0.527 -1.173 0.425 RESID 79 (G): 2.179 ----- -0.590 -0.892 ----- 0.612 RESID 80 (W): -2.950 -0.180 2.976 0.437 0.775 -0.030 RESID 81 (G): -1.890 ----- 1.641 0.724 ----- -0.160 RESID 82 (N): 2.648 -0.170 -0.500 -0.323 -0.064 0.280 RESID 83 (L): 1.514 -0.867 -1.130 0.932 -2.056 -0.717 RESID 84 (V): 1.557 -0.371 -0.240 0.519 -0.806 0.031 RESID 85 (Y): 3.589 -0.727 0.236 3.697 -0.373 -0.136 RESID 86 (V): -0.519 0.795 0.747 -0.557 0.003 1.771 RESID 87 (V): -3.360 -0.225 -0.478 0.601 0.660 -0.420 RESID 88 (N): -0.375 -0.043 -1.112 -0.808 1.092 -0.269 DATA CS_STAT_INFO N RMS: 3.872 ppm Count: 80 Average Difference: -0.176 +/- 3.893 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 95 Average Difference: 0.050 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 81 Average Difference: 0.039 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 83 Average Difference: 0.073 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 76 Average Difference: 0.187 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 80 Average Difference: -0.233 +/- 0.502 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.041 -0.280 RESID 3 (G): CA 45.130 45.130 44.450 0.680 RESID 4 (S): N 115.011 115.011 116.205 -1.194 RESID 4 (S): HA 4.304 4.304 4.524 -0.220 RESID 4 (S): C 174.600 174.600 175.396 -0.796 RESID 4 (S): CA 57.900 57.900 57.645 0.255 RESID 4 (S): CB 63.800 63.800 63.935 -0.135 RESID 4 (S): H 8.185 8.185 8.461 -0.276 RESID 5 (H): N 120.326 120.326 120.422 -0.096 RESID 5 (H): HA 4.602 4.602 4.569 0.033 RESID 5 (H): C 174.200 174.200 175.945 -1.745 RESID 5 (H): CA 55.268 55.268 56.718 -1.450 RESID 5 (H): CB 29.000 29.000 29.986 -0.986 RESID 5 (H): H 8.641 8.641 8.327 0.314 RESID 6 (H): N 119.478 119.478 120.034 -0.556 RESID 6 (H): HA 4.627 4.627 4.319 0.308 RESID 6 (H): C 174.100 174.100 175.621 -1.521 RESID 6 (H): CA 55.268 55.268 56.712 -1.444 RESID 6 (H): CB 29.300 29.300 30.329 -1.029 RESID 6 (H): H 8.555 8.555 7.542 1.013 RESID 7 (H): N 120.507 120.507 119.688 0.819 RESID 7 (H): HA 4.581 4.581 4.515 0.066 RESID 7 (H): C 174.100 174.100 175.913 -1.813 RESID 7 (H): CA 55.268 55.268 57.408 -2.140 RESID 7 (H): CB 29.300 29.300 30.378 -1.078 RESID 7 (H): H 8.777 8.777 8.693 0.084 RESID 8 (H): N 120.616 120.616 118.655 1.961 RESID 8 (H): HA 4.600 4.600 4.459 0.141 RESID 8 (H): C 174.200 174.200 174.957 -0.757 RESID 8 (H): CA 55.268 55.268 56.075 -0.807 RESID 8 (H): CB 29.300 29.300 30.193 -0.893 RESID 8 (H): H 8.777 8.777 8.505 0.272 RESID 9 (H): N 121.131 121.131 119.929 1.202 RESID 9 (H): HA 4.580 4.580 4.046 0.534 RESID 9 (H): C 173.990 173.990 174.869 -0.879 RESID 9 (H): CA 55.000 55.000 57.137 -2.137 RESID 9 (H): CB 29.400 29.400 29.380 0.020 RESID 9 (H): H 8.785 8.785 7.809 0.976 RESID 10 (H): N 121.437 121.437 125.159 -3.722 RESID 10 (H): HA 4.594 4.594 4.708 -0.114 RESID 10 (H): C 174.577 174.577 175.008 -0.431 RESID 10 (H): CA 55.268 55.268 55.440 -0.172 RESID 10 (H): CB 28.900 28.900 29.513 -0.613 RESID 10 (H): H 8.769 8.769 8.360 0.409 RESID 11 (G): N 111.579 111.579 110.166 1.413 RESID 11 (G): C 174.184 174.184 174.313 -0.129 RESID 11 (G): CA 45.340 45.340 45.337 0.003 RESID 11 (G): H 8.559 8.559 7.477 1.082 RESID 12 (S): N 115.987 115.987 117.382 -1.395 RESID 12 (S): HA 4.407 4.407 4.704 -0.297 RESID 12 (S): C 174.817 174.817 174.280 0.537 RESID 12 (S): CA 58.529 58.529 56.896 1.633 RESID 12 (S): CB 63.780 63.780 65.249 -1.469 RESID 12 (S): H 8.353 8.353 8.206 0.147 RESID 13 (M): N 121.805 121.805 120.218 1.587 RESID 13 (M): HA 4.521 4.521 4.484 0.037 RESID 13 (M): C 176.003 176.003 175.111 0.892 RESID 13 (M): CA 55.503 55.503 56.281 -0.778 RESID 13 (M): CB 32.843 32.843 32.684 0.159 RESID 13 (M): H 8.432 8.432 8.269 0.163 RESID 14 (S): N 116.515 116.515 117.221 -0.706 RESID 14 (S): HA 4.265 4.265 4.713 -0.448 RESID 14 (S): C 174.055 174.055 173.608 0.447 RESID 14 (S): H 8.205 8.205 8.123 0.082 RESID 15 (E): N 122.455 122.455 123.693 -1.238 RESID 15 (E): HA 4.235 4.235 4.550 -0.315 RESID 15 (E): C 174.900 174.900 175.573 -0.673 RESID 15 (E): CA 55.628 55.628 55.431 0.196 RESID 15 (E): CB 30.225 30.225 31.335 -1.110 RESID 15 (E): H 8.292 8.292 8.821 -0.529 RESID 16 (Y): N 118.896 118.896 120.492 -1.596 RESID 16 (Y): HA 5.061 5.061 4.749 0.312 RESID 16 (Y): C 174.935 174.935 175.128 -0.193 RESID 16 (Y): CA 56.712 56.712 55.880 0.832 RESID 16 (Y): CB 41.507 41.507 39.661 1.846 RESID 16 (Y): H 7.955 7.955 8.057 -0.102 RESID 17 (I): N 115.711 115.711 120.528 -4.817 RESID 17 (I): HA 4.549 4.549 4.386 0.163 RESID 17 (I): C 174.747 174.747 174.100 0.647 RESID 17 (I): CA 59.442 59.442 59.869 -0.427 RESID 17 (I): CB 40.859 40.859 39.948 0.911 RESID 17 (I): H 8.890 8.890 7.888 1.002 RESID 18 (R): N 123.175 123.175 129.293 -6.118 RESID 18 (R): HA 4.880 4.880 5.576 -0.696 RESID 18 (R): C 174.988 174.988 175.234 -0.246 RESID 18 (R): CA 55.844 55.844 54.504 1.341 RESID 18 (R): CB 31.730 31.730 31.517 0.213 RESID 18 (R): H 8.636 8.636 8.362 0.274 RESID 19 (V): N 122.554 122.554 119.610 2.944 RESID 19 (V): HA 5.464 5.464 5.632 -0.168 RESID 19 (V): C 173.984 173.984 174.603 -0.619 RESID 19 (V): CA 59.894 59.894 60.002 -0.108 RESID 19 (V): CB 35.709 35.709 36.169 -0.459 RESID 19 (V): H 8.916 8.916 8.155 0.761 RESID 20 (T): N 118.638 118.638 114.832 3.806 RESID 20 (T): HA 5.081 5.081 4.878 0.203 RESID 20 (T): C 172.312 172.312 174.430 -2.118 RESID 20 (T): CA 57.731 57.731 59.193 -1.462 RESID 20 (T): CB 71.835 71.835 71.059 0.776 RESID 20 (T): H 8.794 8.794 8.142 0.652 RESID 21 (E): N 124.307 124.307 124.720 -0.413 RESID 21 (E): HA 4.174 4.174 3.514 0.660 RESID 21 (E): C 175.258 175.258 176.337 -1.079 RESID 21 (E): CA 56.900 56.900 58.695 -1.795 RESID 21 (E): CB 28.952 28.952 30.180 -1.228 RESID 21 (E): H 8.792 8.792 8.880 -0.088 RESID 22 (D): N 117.282 117.282 118.939 -1.657 RESID 22 (D): HA 4.604 4.604 4.712 -0.108 RESID 22 (D): C 175.387 175.387 175.747 -0.360 RESID 22 (D): CA 53.465 53.465 53.701 -0.236 RESID 22 (D): CB 42.875 42.875 42.608 0.266 RESID 22 (D): H 7.932 7.932 7.583 0.349 RESID 23 (E): N 123.785 123.785 121.409 2.376 RESID 23 (E): HA 3.938 3.938 4.058 -0.120 RESID 23 (E): C 176.062 176.062 177.179 -1.117 RESID 23 (E): CA 59.442 59.442 58.426 1.016 RESID 23 (E): CB 29.436 29.436 29.492 -0.056 RESID 23 (E): H 9.232 9.232 8.619 0.613 RESID 24 (N): N 115.807 115.807 117.549 -1.742 RESID 24 (N): HA 4.688 4.688 4.588 0.100 RESID 24 (N): C 174.636 174.636 175.337 -0.701 RESID 24 (N): CA 53.898 53.898 54.598 -0.700 RESID 24 (N): CB 38.903 38.903 38.431 0.472 RESID 24 (N): H 8.694 8.694 8.319 0.375 RESID 25 (D): N 119.629 119.629 119.113 0.516 RESID 25 (D): HA 4.955 4.955 4.749 0.206 RESID 25 (D): C 175.269 175.269 175.046 0.223 RESID 25 (D): CA 52.190 52.190 53.675 -1.485 RESID 25 (D): CB 40.792 40.792 41.978 -1.186 RESID 25 (D): H 7.987 7.987 8.158 -0.171 RESID 26 (E): N 123.692 123.692 118.347 5.345 RESID 26 (E): HA 4.522 4.522 4.631 -0.109 RESID 26 (E): CA 54.120 54.120 53.938 0.182 RESID 26 (E): CB 28.899 28.899 30.764 -1.865 RESID 26 (E): H 8.718 8.718 8.444 0.274 RESID 27 (P): HA 4.729 4.729 4.494 0.235 RESID 27 (P): C 176.126 176.126 175.672 0.454 RESID 27 (P): CA 62.351 62.351 63.089 -0.738 RESID 27 (P): CB 33.519 33.519 32.020 1.499 RESID 28 (I): N 118.646 118.646 124.789 -6.143 RESID 28 (I): HA 4.474 4.474 4.317 0.157 RESID 28 (I): C 175.181 175.181 174.638 0.543 RESID 28 (I): CA 59.448 59.448 59.896 -0.448 RESID 28 (I): CB 40.626 40.626 40.476 0.150 RESID 28 (I): H 9.244 9.244 8.100 1.144 RESID 29 (E): N 120.763 120.763 127.118 -6.355 RESID 29 (E): HA 4.905 4.905 5.059 -0.154 RESID 29 (E): C 175.739 175.739 175.347 0.392 RESID 29 (E): CA 55.288 55.288 54.795 0.493 RESID 29 (E): CB 29.040 29.040 30.208 -1.168 RESID 29 (E): H 8.220 8.220 8.377 -0.157 RESID 30 (I): N 124.950 124.950 118.912 6.038 RESID 30 (I): HA 4.746 4.746 4.756 -0.010 RESID 30 (I): CA 55.714 55.714 57.444 -1.730 RESID 30 (I): CB 38.853 38.853 39.867 -1.014 RESID 30 (I): H 9.307 9.307 8.396 0.911 RESID 31 (P): HA 4.383 4.383 4.618 -0.235 RESID 31 (P): C 175.768 175.768 175.763 0.005 RESID 31 (P): CA 62.782 62.782 62.951 -0.169 RESID 31 (P): CB 32.367 32.367 32.098 0.269 RESID 32 (S): N 114.522 114.522 116.982 -2.460 RESID 32 (S): HA 4.567 4.567 4.602 -0.035 RESID 32 (S): C 175.170 175.170 173.354 1.816 RESID 32 (S): CA 56.211 56.211 56.442 -0.231 RESID 32 (S): CB 65.701 65.701 66.468 -0.767 RESID 32 (S): H 7.835 7.835 8.057 -0.222 RESID 33 (E): N 118.001 118.001 120.900 -2.899 RESID 33 (E): HA 4.293 4.293 4.437 -0.144 RESID 33 (E): C 178.843 178.843 177.714 1.129 RESID 33 (E): CB 30.593 30.593 30.890 -0.297 RESID 33 (E): H 9.229 9.229 8.461 0.768 RESID 34 (D): N 122.097 122.097 122.724 -0.627 RESID 34 (D): HA 4.272 4.272 4.455 -0.183 RESID 34 (D): C 175.680 175.680 177.275 -1.595 RESID 34 (D): CA 56.962 56.962 56.773 0.189 RESID 34 (D): CB 40.086 40.086 40.865 -0.779 RESID 34 (D): H 9.067 9.067 8.893 0.174 RESID 35 (D): N 115.678 115.678 118.686 -3.008 RESID 35 (D): HA 4.495 4.495 4.471 0.024 RESID 35 (D): C 177.470 177.470 177.042 0.428 RESID 35 (D): CA 52.916 52.916 55.136 -2.220 RESID 35 (D): CB 39.813 39.813 40.876 -1.063 RESID 35 (D): H 7.701 7.701 8.419 -0.718 RESID 36 (G): N 107.781 107.781 106.139 1.642 RESID 36 (G): C 175.387 175.387 174.048 1.339 RESID 36 (G): CA 45.526 45.526 45.041 0.485 RESID 36 (G): H 8.211 8.211 7.803 0.408 RESID 37 (T): N 113.224 113.224 112.501 0.723 RESID 37 (T): HA 4.787 4.787 5.009 -0.222 RESID 37 (T): C 175.874 175.874 173.715 2.159 RESID 37 (T): CA 61.569 61.569 61.457 0.112 RESID 37 (T): CB 71.292 71.292 71.385 -0.093 RESID 37 (T): H 7.890 7.890 7.657 0.233 RESID 38 (V): N 117.698 117.698 120.236 -2.538 RESID 38 (V): HA 4.347 4.347 4.467 -0.120 RESID 38 (V): C 175.187 175.187 174.630 0.557 RESID 38 (V): CA 61.037 61.037 61.251 -0.214 RESID 38 (V): CB 35.474 35.474 35.254 0.220 RESID 38 (V): H 8.382 8.382 8.315 0.068 RESID 39 (L): N 126.182 126.182 126.487 -0.305 RESID 39 (L): HA 4.499 4.499 4.251 0.248 RESID 39 (L): C 178.655 178.655 178.039 0.616 RESID 39 (L): CA 54.994 54.994 55.119 -0.125 RESID 39 (L): CB 40.660 40.660 42.192 -1.532 RESID 39 (L): H 8.516 8.516 8.540 -0.024 RESID 40 (L): N 125.652 125.652 123.072 2.580 RESID 40 (L): HA 3.973 3.973 4.070 -0.097 RESID 40 (L): C 178.620 178.620 178.975 -0.355 RESID 40 (L): CA 58.256 58.256 57.518 0.738 RESID 40 (L): CB 40.998 40.998 41.467 -0.469 RESID 40 (L): H 8.666 8.666 8.741 -0.075 RESID 41 (S): N 112.797 112.797 113.114 -0.317 RESID 41 (S): HA 4.359 4.359 4.249 0.110 RESID 41 (S): C 176.760 176.760 176.046 0.714 RESID 41 (S): CA 60.390 60.390 61.422 -1.032 RESID 41 (S): CB 62.032 62.032 62.548 -0.516 RESID 41 (S): H 8.758 8.758 8.415 0.343 RESID 42 (T): N 121.066 121.066 117.655 3.411 RESID 42 (T): HA 3.993 3.993 4.171 -0.178 RESID 42 (T): C 176.226 176.226 175.878 0.348 RESID 42 (T): CA 65.206 65.206 65.570 -0.364 RESID 42 (T): CB 67.912 67.912 68.848 -0.936 RESID 42 (T): H 7.461 7.461 7.476 -0.015 RESID 43 (V): N 120.996 120.996 121.396 -0.400 RESID 43 (V): HA 3.594 3.594 3.644 -0.050 RESID 43 (V): C 178.796 178.796 177.373 1.423 RESID 43 (V): CA 66.808 66.808 66.784 0.024 RESID 43 (V): CB 31.840 31.840 31.772 0.068 RESID 43 (V): H 7.288 7.288 7.371 -0.083 RESID 44 (T): N 113.305 113.305 111.157 2.148 RESID 44 (T): HA 4.202 4.202 4.290 -0.088 RESID 44 (T): C 176.337 176.337 175.519 0.818 RESID 44 (T): CA 64.358 64.358 64.662 -0.304 RESID 44 (T): CB 68.969 68.969 68.785 0.184 RESID 44 (T): H 9.189 9.189 7.803 1.386 RESID 45 (A): N 121.618 121.618 124.567 -2.949 RESID 45 (A): HA 4.049 4.049 3.990 0.059 RESID 45 (A): C 178.685 178.685 178.916 -0.231 RESID 45 (A): CA 54.626 54.626 54.384 0.242 RESID 45 (A): CB 18.277 18.277 18.672 -0.395 RESID 45 (A): H 7.274 7.274 7.762 -0.488 RESID 46 (Q): N 112.595 112.595 114.099 -1.504 RESID 46 (Q): HA 4.130 4.130 4.319 -0.189 RESID 46 (Q): C 174.823 174.823 175.735 -0.912 RESID 46 (Q): CA 55.250 55.250 55.484 -0.234 RESID 46 (Q): CB 29.920 29.920 30.203 -0.282 RESID 46 (Q): H 6.860 6.860 7.629 -0.769 RESID 47 (F): N 118.197 118.197 119.323 -1.126 RESID 47 (F): HA 4.965 4.965 5.106 -0.141 RESID 47 (F): CA 54.741 54.741 53.924 0.817 RESID 47 (F): CB 39.614 39.614 39.099 0.515 RESID 47 (F): H 8.344 8.344 7.685 0.659 RESID 48 (P): HA 4.440 4.440 4.495 -0.055 RESID 48 (P): C 178.626 178.626 177.990 0.636 RESID 48 (P): CA 64.340 64.340 63.703 0.637 RESID 48 (P): CB 31.446 31.446 31.961 -0.515 RESID 49 (G): N 111.697 111.697 111.406 0.291 RESID 49 (G): C 174.307 174.307 174.197 0.110 RESID 49 (G): CA 44.761 44.761 44.973 -0.212 RESID 49 (G): H 8.849 8.849 8.823 0.026 RESID 50 (A): N 122.602 122.602 121.641 0.961 RESID 50 (A): HA 3.828 3.828 4.641 -0.813 RESID 50 (A): C 177.534 177.534 176.259 1.275 RESID 50 (A): CA 53.406 53.406 51.883 1.523 RESID 50 (A): CB 20.390 20.390 18.645 1.745 RESID 50 (A): H 8.032 8.032 7.579 0.453 RESID 51 (C): N 114.410 114.410 124.012 -9.602 RESID 51 (C): HA 4.545 4.545 4.575 -0.030 RESID 51 (C): C 174.248 174.248 175.111 -0.863 RESID 51 (C): CA 57.407 57.407 59.280 -1.873 RESID 51 (C): CB 29.813 29.813 29.412 0.401 RESID 51 (C): H 9.094 9.094 8.371 0.723 RESID 52 (G): N 106.620 106.620 108.454 -1.834 RESID 52 (G): C 170.769 170.769 172.270 -1.501 RESID 52 (G): CA 44.961 44.961 44.509 0.452 RESID 52 (G): H 7.467 7.467 7.911 -0.444 RESID 53 (L): N 117.961 117.961 122.741 -4.780 RESID 53 (L): HA 5.345 5.345 5.307 0.038 RESID 53 (L): C 175.563 175.563 176.279 -0.716 RESID 53 (L): CA 53.652 53.652 52.542 1.110 RESID 53 (L): CB 48.585 48.585 43.824 4.761 RESID 53 (L): H 8.900 8.900 8.307 0.593 RESID 54 (R): N 119.739 119.739 121.052 -1.313 RESID 54 (R): HA 5.611 5.611 4.423 1.188 RESID 54 (R): C 173.638 173.638 174.571 -0.933 RESID 54 (R): CA 54.447 54.447 54.431 0.016 RESID 54 (R): CB 34.538 34.538 34.097 0.441 RESID 54 (R): H 9.493 9.493 8.330 1.163 RESID 55 (Y): N 115.879 115.879 118.761 -2.882 RESID 55 (Y): HA 4.788 4.788 4.702 0.086 RESID 55 (Y): C 172.417 172.417 174.573 -2.156 RESID 55 (Y): CA 55.993 55.993 58.058 -2.065 RESID 55 (Y): CB 41.100 41.100 40.376 0.724 RESID 55 (Y): H 8.972 8.972 8.360 0.612 RESID 56 (R): N 121.380 121.380 124.451 -3.071 RESID 56 (R): HA 4.283 4.283 4.713 -0.430 RESID 56 (R): C 175.598 175.598 174.029 1.569 RESID 56 (R): CA 55.168 55.168 54.511 0.657 RESID 56 (R): CB 30.753 30.753 32.452 -1.699 RESID 56 (R): H 8.883 8.883 8.551 0.332 RESID 57 (N): N 127.980 127.980 126.106 1.874 RESID 57 (N): HA 4.808 4.808 5.298 -0.490 RESID 57 (N): CA 51.255 51.255 50.670 0.584 RESID 57 (N): CB 39.741 39.741 41.303 -1.562 RESID 57 (N): H 8.428 8.428 8.491 -0.063 RESID 58 (P): HA 4.293 4.293 4.531 -0.238 RESID 58 (P): C 177.241 177.241 176.906 0.335 RESID 58 (P): CA 64.592 64.592 64.855 -0.263 RESID 58 (P): CB 32.288 32.288 31.970 0.318 RESID 59 (V): N 117.104 117.104 114.183 2.921 RESID 59 (V): HA 3.909 3.909 4.172 -0.263 RESID 59 (V): C 177.077 177.077 176.892 0.185 RESID 59 (V): CA 64.722 64.722 64.546 0.176 RESID 59 (V): CB 31.961 31.961 31.718 0.243 RESID 59 (V): H 7.965 7.965 7.808 0.157 RESID 60 (S): N 113.119 113.119 114.174 -1.055 RESID 60 (S): HA 4.427 4.427 4.461 -0.034 RESID 60 (S): C 175.252 175.252 174.350 0.902 RESID 60 (S): CA 58.314 58.314 59.442 -1.128 RESID 60 (S): CB 65.134 65.134 63.684 1.450 RESID 60 (S): H 7.691 7.691 7.713 -0.022 RESID 61 (Q): N 115.138 115.138 116.008 -0.870 RESID 61 (Q): HA 3.860 3.860 3.990 -0.130 RESID 61 (Q): C 174.882 174.882 175.190 -0.308 RESID 61 (Q): CA 57.336 57.336 57.007 0.329 RESID 61 (Q): CB 26.000 26.000 26.058 -0.058 RESID 61 (Q): H 8.309 8.309 8.275 0.034 RESID 62 (C): N 116.568 116.568 117.762 -1.194 RESID 62 (C): HA 4.532 4.532 4.550 -0.018 RESID 62 (C): C 174.242 174.242 174.226 0.016 RESID 62 (C): CA 58.084 58.084 58.225 -0.141 RESID 62 (C): CB 29.256 29.256 29.412 -0.156 RESID 62 (C): H 7.664 7.664 7.716 -0.052 RESID 63 (M): N 122.627 122.627 122.793 -0.166 RESID 63 (M): HA 4.095 4.095 4.726 -0.631 RESID 63 (M): C 176.437 176.437 175.348 1.089 RESID 63 (M): CA 54.992 54.992 54.244 0.748 RESID 63 (M): CB 32.828 32.828 32.671 0.157 RESID 63 (M): H 8.733 8.733 8.467 0.266 RESID 64 (R): N 124.300 124.300 120.612 3.688 RESID 64 (R): HA 4.467 4.467 4.224 0.243 RESID 64 (R): C 174.618 174.618 175.929 -1.311 RESID 64 (R): CA 53.788 53.788 57.416 -3.628 RESID 64 (R): CB 33.535 33.535 31.384 2.151 RESID 64 (R): H 8.995 8.995 7.879 1.116 RESID 65 (G): N 122.716 122.716 105.734 16.982 RESID 65 (G): C 174.589 174.589 173.257 1.332 RESID 65 (G): H 8.474 8.474 8.455 0.019 RESID 66 (V): N 124.050 124.050 120.913 3.137 RESID 66 (V): HA 4.195 4.195 3.699 0.496 RESID 66 (V): C 176.220 176.220 175.738 0.482 RESID 66 (V): CA 62.477 62.477 62.573 -0.096 RESID 66 (V): CB 32.677 32.677 31.884 0.793 RESID 66 (V): H 8.313 8.313 7.797 0.516 RESID 67 (R): N 131.490 131.490 128.030 3.460 RESID 67 (R): HA 4.048 4.048 4.552 -0.504 RESID 67 (R): C 173.497 173.497 174.416 -0.919 RESID 67 (R): CA 58.376 58.376 54.928 3.448 RESID 67 (R): CB 30.932 30.932 31.880 -0.948 RESID 67 (R): H 9.314 9.314 7.927 1.387 RESID 68 (L): N 130.230 130.230 126.488 3.742 RESID 68 (L): HA 5.204 5.204 4.629 0.575 RESID 68 (L): C 175.950 175.950 174.880 1.070 RESID 68 (L): CA 53.814 53.814 54.007 -0.193 RESID 68 (L): CB 44.093 44.093 43.611 0.482 RESID 68 (L): H 8.299 8.299 8.589 -0.290 RESID 69 (V): N 127.090 127.090 126.749 0.341 RESID 69 (V): HA 4.327 4.327 4.421 -0.094 RESID 69 (V): C 176.155 176.155 175.347 0.808 RESID 69 (V): CA 61.354 61.354 61.428 -0.074 RESID 69 (V): CB 35.105 35.105 33.968 1.137 RESID 69 (V): H 9.044 9.044 8.310 0.734 RESID 70 (E): N 128.672 128.672 125.388 3.284 RESID 70 (E): HA 3.916 3.916 3.983 -0.067 RESID 70 (E): C 175.891 175.891 176.159 -0.268 RESID 70 (E): CA 56.830 56.830 57.379 -0.549 RESID 70 (E): CB 27.190 27.190 28.346 -1.156 RESID 70 (E): H 9.646 9.646 9.307 0.339 RESID 71 (G): N 117.967 117.967 102.687 15.280 RESID 71 (G): C 173.327 173.327 174.278 -0.951 RESID 71 (G): CA 46.048 46.048 45.342 0.706 RESID 71 (G): H 8.417 8.417 8.192 0.225 RESID 72 (I): N 123.402 123.402 123.996 -0.594 RESID 72 (I): HA 4.237 4.237 4.306 -0.069 RESID 72 (I): C 174.882 174.882 176.064 -1.182 RESID 72 (I): CA 61.428 61.428 61.829 -0.401 RESID 72 (I): CB 38.851 38.851 37.961 0.890 RESID 72 (I): H 8.124 8.124 7.787 0.337 RESID 73 (L): N 129.380 129.380 130.311 -0.931 RESID 73 (L): HA 5.199 5.199 4.840 0.359 RESID 73 (L): C 175.932 175.932 176.940 -1.008 RESID 73 (L): CA 54.245 54.245 54.023 0.222 RESID 73 (L): CB 41.882 41.882 39.940 1.942 RESID 73 (L): H 9.353 9.353 8.431 0.922 RESID 74 (H): N 120.040 120.040 126.945 -6.905 RESID 74 (H): HA 4.611 4.611 4.695 -0.084 RESID 74 (H): C 172.371 172.371 173.131 -0.760 RESID 74 (H): CA 53.825 53.825 54.785 -0.959 RESID 74 (H): CB 30.851 30.851 32.155 -1.304 RESID 74 (H): H 8.541 8.541 8.850 -0.309 RESID 75 (A): N 125.980 125.980 129.238 -3.258 RESID 75 (A): HA 1.749 1.749 3.889 -2.140 RESID 75 (A): CA 49.937 49.937 48.720 1.217 RESID 75 (A): CB 15.948 15.948 17.884 -1.936 RESID 75 (A): H 8.413 8.413 8.225 0.188 RESID 76 (P): HA 4.282 4.282 4.205 0.077 RESID 76 (P): C 176.185 176.185 176.298 -0.113 RESID 76 (P): CA 62.281 62.281 61.863 0.418 RESID 76 (P): CB 32.272 32.272 32.299 -0.027 RESID 77 (D): N 122.297 122.297 115.685 6.612 RESID 77 (D): HA 4.090 4.090 4.365 -0.275 RESID 77 (D): C 176.977 176.977 176.157 0.820 RESID 77 (D): CA 57.504 57.504 55.528 1.976 RESID 77 (D): CB 39.910 39.910 40.294 -0.384 RESID 77 (D): H 8.454 8.454 8.345 0.109 RESID 78 (A): N 118.586 118.586 122.471 -3.885 RESID 78 (A): HA 4.249 4.249 4.260 -0.011 RESID 78 (A): C 177.458 177.458 177.646 -0.188 RESID 78 (A): CA 52.724 52.724 52.443 0.281 RESID 78 (A): CB 18.746 18.746 20.030 -1.284 RESID 78 (A): H 8.032 8.032 7.627 0.405 RESID 79 (G): N 107.830 107.830 105.422 2.408 RESID 79 (G): C 172.928 172.928 173.317 -0.389 RESID 79 (G): CA 43.341 43.341 44.285 -0.944 RESID 79 (G): H 7.902 7.902 7.259 0.643 RESID 80 (W): N 119.474 119.474 122.249 -2.775 RESID 80 (W): HA 4.535 4.535 4.857 -0.322 RESID 80 (W): C 180.190 180.190 177.198 2.992 RESID 80 (W): CA 58.670 58.670 58.104 0.566 RESID 80 (W): CB 31.086 31.086 30.827 0.259 RESID 80 (W): H 8.389 8.389 7.948 0.441 RESID 81 (G): N 103.130 103.130 104.544 -1.414 RESID 81 (G): C 174.110 174.110 172.866 1.244 RESID 81 (G): CA 45.879 45.879 44.779 1.100 RESID 81 (G): H 8.519 8.519 8.513 0.006 RESID 82 (N): N 120.652 120.652 118.969 1.683 RESID 82 (N): HA 5.076 5.076 5.442 -0.366 RESID 82 (N): C 175.211 175.211 175.119 0.092 RESID 82 (N): CA 51.985 51.985 52.379 -0.394 RESID 82 (N): CB 38.657 38.657 38.540 0.117 RESID 82 (N): H 8.800 8.800 8.561 0.239 RESID 83 (L): N 118.129 118.129 116.026 2.103 RESID 83 (L): HA 4.129 4.129 5.032 -0.903 RESID 83 (L): C 174.442 174.442 175.992 -1.550 RESID 83 (L): CA 54.799 54.799 53.089 1.710 RESID 83 (L): CB 41.857 41.857 42.749 -0.892 RESID 83 (L): H 6.883 6.883 7.707 -0.824 RESID 84 (V): N 118.316 118.316 117.240 1.076 RESID 84 (V): HA 4.055 4.055 4.342 -0.287 RESID 84 (V): C 174.630 174.630 174.873 -0.243 RESID 84 (V): CA 62.443 62.443 62.305 0.138 RESID 84 (V): CB 31.958 31.958 32.587 -0.628 RESID 84 (V): H 7.835 7.835 7.818 0.017 RESID 85 (Y): N 128.110 128.110 124.233 3.877 RESID 85 (Y): HA 4.697 4.697 5.450 -0.753 RESID 85 (Y): C 174.313 174.313 174.072 0.241 RESID 85 (Y): CA 58.121 58.121 54.428 3.693 RESID 85 (Y): CB 40.540 40.540 40.927 -0.387 RESID 85 (Y): H 8.886 8.886 9.023 -0.137 RESID 86 (V): N 122.593 122.593 123.264 -0.671 RESID 86 (V): HA 4.755 4.755 3.979 0.776 RESID 86 (V): C 176.531 176.531 176.152 0.379 RESID 86 (V): CA 59.999 59.999 60.891 -0.892 RESID 86 (V): CB 33.419 33.419 33.034 0.385 RESID 86 (V): H 9.473 9.473 7.740 1.733 RESID 87 (V): N 124.298 124.298 124.296 0.002 RESID 87 (V): HA 3.787 3.787 4.122 -0.335 RESID 87 (V): C 174.735 174.735 175.087 -0.352 RESID 87 (V): CA 63.726 63.726 62.405 1.321 RESID 87 (V): CB 32.723 32.723 32.332 0.391 RESID 87 (V): H 7.864 7.864 8.117 -0.253 RESID 88 (N): N 123.146 123.146 123.475 -0.329 RESID 88 (N): HA 4.774 4.774 4.782 -0.008 RESID 88 (N): C 172.900 172.900 173.740 -0.840 RESID 88 (N): CA 51.332 51.332 52.477 -1.145 RESID 88 (N): CB 40.773 40.773 40.772 0.001 RESID 88 (N): H 7.786 7.786 7.967 -0.181 N HA C CA CB H RESID 4 (S): -1.194 -0.220 -0.796 0.255 -0.135 -0.276 RESID 5 (H): -0.096 0.033 -1.745 -1.450 -0.986 0.314 RESID 6 (H): -0.556 0.308 -1.521 -1.444 -1.029 1.013 RESID 7 (H): 0.819 0.066 -1.813 -2.140 -1.078 0.084 RESID 8 (H): 1.961 0.141 -0.757 -0.807 -0.893 0.272 RESID 9 (H): 1.202 0.534 -0.879 -2.137 0.020 0.976 RESID 10 (H): -3.722 -0.114 -0.431 -0.172 -0.613 0.409 RESID 11 (G): 1.413 ----- -0.129 0.003 ----- 1.082 RESID 12 (S): -1.395 -0.297 0.537 1.633 -1.469 0.147 RESID 13 (M): 1.587 0.037 0.892 -0.778 0.159 0.163 RESID 14 (S): -0.706 -0.448 0.447 ----- ----- 0.082 RESID 15 (E): -1.238 -0.315 -0.673 0.196 -1.110 -0.529 RESID 16 (Y): -1.596 0.312 -0.193 0.832 1.846 -0.102 RESID 17 (I): -4.817 0.163 0.647 -0.427 0.911 1.002 RESID 18 (R): -6.118 -0.696 -0.246 1.341 0.213 0.274 RESID 19 (V): 2.944 -0.168 -0.619 -0.108 -0.459 0.761 RESID 20 (T): 3.806 0.203 -2.118 -1.462 0.776 0.652 RESID 21 (E): -0.413 0.660 -1.079 -1.795 -1.228 -0.088 RESID 22 (D): -1.657 -0.108 -0.360 -0.236 0.266 0.349 RESID 23 (E): 2.376 -0.120 -1.117 1.016 -0.056 0.613 RESID 24 (N): -1.742 0.100 -0.701 -0.700 0.472 0.375 RESID 25 (D): 0.516 0.206 0.223 -1.485 -1.186 -0.171 RESID 26 (E): 5.345 -0.109 ----- 0.182 -1.865 0.274 RESID 27 (P): ----- 0.235 0.454 -0.738 1.499 ----- RESID 28 (I): -6.143 0.157 0.543 -0.448 0.150 1.144 RESID 29 (E): -6.355 -0.154 0.392 0.493 -1.168 -0.157 RESID 30 (I): 6.038 -0.010 ----- -1.730 -1.014 0.911 RESID 31 (P): ----- -0.235 0.005 -0.169 0.269 ----- RESID 32 (S): -2.460 -0.035 1.816 -0.231 -0.767 -0.222 RESID 33 (E): -2.899 -0.144 1.129 ----- -0.297 0.768 RESID 34 (D): -0.627 -0.183 -1.595 0.189 -0.779 0.174 RESID 35 (D): -3.008 0.024 0.428 -2.220 -1.063 -0.718 RESID 36 (G): 1.642 ----- 1.339 0.485 ----- 0.408 RESID 37 (T): 0.723 -0.222 2.159 0.112 -0.093 0.233 RESID 38 (V): -2.538 -0.120 0.557 -0.214 0.220 0.068 RESID 39 (L): -0.305 0.248 0.616 -0.125 -1.532 -0.024 RESID 40 (L): 2.580 -0.097 -0.355 0.738 -0.469 -0.075 RESID 41 (S): -0.317 0.110 0.714 -1.032 -0.516 0.343 RESID 42 (T): 3.411 -0.178 0.348 -0.364 -0.936 -0.015 RESID 43 (V): -0.400 -0.050 1.423 0.024 0.068 -0.083 RESID 44 (T): 2.148 -0.088 0.818 -0.304 0.184 1.386 RESID 45 (A): -2.949 0.059 -0.231 0.242 -0.395 -0.488 RESID 46 (Q): -1.504 -0.189 -0.912 -0.234 -0.282 -0.769 RESID 47 (F): -1.126 -0.141 ----- 0.817 0.515 0.659 RESID 48 (P): ----- -0.055 0.636 0.637 -0.515 ----- RESID 49 (G): 0.291 ----- 0.110 -0.212 ----- 0.026 RESID 50 (A): 0.961 -0.813 1.275 1.523 1.745 0.453 RESID 51 (C): -9.602 -0.030 -0.863 -1.873 0.401 0.723 RESID 52 (G): -1.834 ----- -1.501 0.452 ----- -0.444 RESID 53 (L): -4.780 0.038 -0.716 1.110 4.761 0.593 RESID 54 (R): -1.313 1.188 -0.933 0.016 0.441 1.163 RESID 55 (Y): -2.882 0.086 -2.156 -2.065 0.724 0.612 RESID 56 (R): -3.071 -0.430 1.569 0.657 -1.699 0.332 RESID 57 (N): 1.874 -0.490 ----- 0.584 -1.562 -0.063 RESID 58 (P): ----- -0.238 0.335 -0.263 0.318 ----- RESID 59 (V): 2.921 -0.263 0.185 0.176 0.243 0.157 RESID 60 (S): -1.055 -0.034 0.902 -1.128 1.450 -0.022 RESID 61 (Q): -0.870 -0.130 -0.308 0.329 -0.058 0.034 RESID 62 (C): -1.194 -0.018 0.016 -0.141 -0.156 -0.052 RESID 63 (M): -0.166 -0.631 1.089 0.748 0.157 0.266 RESID 64 (R): 3.688 0.243 -1.311 -3.628 2.151 1.116 RESID 65 (G): 16.982 ----- 1.332 ----- ----- 0.019 RESID 66 (V): 3.137 0.496 0.482 -0.096 0.793 0.516 RESID 67 (R): 3.460 -0.504 -0.919 3.448 -0.948 1.387 RESID 68 (L): 3.742 0.575 1.070 -0.193 0.482 -0.290 RESID 69 (V): 0.341 -0.094 0.808 -0.074 1.137 0.734 RESID 70 (E): 3.284 -0.067 -0.268 -0.549 -1.156 0.339 RESID 71 (G): 15.280 ----- -0.951 0.706 ----- 0.225 RESID 72 (I): -0.594 -0.069 -1.182 -0.401 0.890 0.337 RESID 73 (L): -0.931 0.359 -1.008 0.222 1.942 0.922 RESID 74 (H): -6.905 -0.084 -0.760 -0.959 -1.304 -0.309 RESID 75 (A): -3.258 -2.140 ----- 1.217 -1.936 0.188 RESID 76 (P): ----- 0.077 -0.113 0.418 -0.027 ----- RESID 77 (D): 6.612 -0.275 0.820 1.976 -0.384 0.109 RESID 78 (A): -3.885 -0.011 -0.188 0.281 -1.284 0.405 RESID 79 (G): 2.408 ----- -0.389 -0.944 ----- 0.643 RESID 80 (W): -2.775 -0.322 2.992 0.566 0.259 0.441 RESID 81 (G): -1.414 ----- 1.244 1.100 ----- 0.006 RESID 82 (N): 1.683 -0.366 0.092 -0.394 0.117 0.239 RESID 83 (L): 2.103 -0.903 -1.550 1.710 -0.892 -0.824 RESID 84 (V): 1.076 -0.287 -0.243 0.138 -0.628 0.017 RESID 85 (Y): 3.877 -0.753 0.241 3.693 -0.387 -0.137 RESID 86 (V): -0.671 0.776 0.379 -0.892 0.385 1.733 RESID 87 (V): 0.002 -0.335 -0.352 1.321 0.391 -0.253 RESID 88 (N): -0.329 -0.008 -0.840 -1.145 0.001 -0.181 DATA CS_STAT_INFO N RMS: 3.929 ppm Count: 80 Average Difference: -0.110 +/- 3.952 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 95 Average Difference: 0.047 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 81 Average Difference: 0.050 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 83 Average Difference: 0.068 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 76 Average Difference: 0.105 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 80 Average Difference: -0.280 +/- 0.510 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 173.702 0.059 RESID 3 (G): CA 45.130 45.130 45.297 -0.167 RESID 4 (S): N 115.011 115.011 114.828 0.183 RESID 4 (S): HA 4.304 4.304 4.733 -0.429 RESID 4 (S): C 174.600 174.600 173.314 1.286 RESID 4 (S): CA 57.900 57.900 57.794 0.106 RESID 4 (S): CB 63.800 63.800 64.154 -0.354 RESID 4 (S): H 8.185 8.185 8.492 -0.307 RESID 5 (H): N 120.326 120.326 120.376 -0.050 RESID 5 (H): HA 4.602 4.602 5.073 -0.471 RESID 5 (H): C 174.200 174.200 174.116 0.084 RESID 5 (H): CA 55.268 55.268 55.428 -0.160 RESID 5 (H): CB 29.000 29.000 30.722 -1.722 RESID 5 (H): H 8.641 8.641 8.049 0.592 RESID 6 (H): N 119.478 119.478 120.265 -0.787 RESID 6 (H): HA 4.627 4.627 4.625 0.003 RESID 6 (H): C 174.100 174.100 174.660 -0.560 RESID 6 (H): CA 55.268 55.268 55.583 -0.315 RESID 6 (H): CB 29.300 29.300 31.519 -2.219 RESID 6 (H): H 8.555 8.555 8.479 0.076 RESID 7 (H): N 120.507 120.507 121.047 -0.540 RESID 7 (H): HA 4.581 4.581 4.861 -0.280 RESID 7 (H): C 174.100 174.100 173.704 0.396 RESID 7 (H): CA 55.268 55.268 54.785 0.483 RESID 7 (H): CB 29.300 29.300 31.425 -2.125 RESID 7 (H): H 8.777 8.777 7.655 1.122 RESID 8 (H): N 120.616 120.616 119.357 1.259 RESID 8 (H): HA 4.600 4.600 4.871 -0.271 RESID 8 (H): C 174.200 174.200 174.263 -0.063 RESID 8 (H): CA 55.268 55.268 55.255 0.013 RESID 8 (H): CB 29.300 29.300 31.337 -2.037 RESID 8 (H): H 8.777 8.777 7.946 0.831 RESID 9 (H): N 121.131 121.131 120.455 0.676 RESID 9 (H): HA 4.580 4.580 4.508 0.072 RESID 9 (H): C 173.990 173.990 175.328 -1.338 RESID 9 (H): CA 55.000 55.000 56.067 -1.067 RESID 9 (H): CB 29.400 29.400 30.774 -1.374 RESID 9 (H): H 8.785 8.785 8.847 -0.062 RESID 10 (H): N 121.437 121.437 119.321 2.116 RESID 10 (H): HA 4.594 4.594 4.709 -0.115 RESID 10 (H): C 174.577 174.577 176.539 -1.962 RESID 10 (H): CA 55.268 55.268 55.938 -0.670 RESID 10 (H): CB 28.900 28.900 30.259 -1.359 RESID 10 (H): H 8.769 8.769 8.017 0.752 RESID 11 (G): N 111.579 111.579 109.330 2.249 RESID 11 (G): C 174.184 174.184 174.868 -0.684 RESID 11 (G): CA 45.340 45.340 44.929 0.411 RESID 11 (G): H 8.559 8.559 7.799 0.760 RESID 12 (S): N 115.987 115.987 115.289 0.698 RESID 12 (S): HA 4.407 4.407 4.414 -0.007 RESID 12 (S): C 174.817 174.817 175.036 -0.219 RESID 12 (S): CA 58.529 58.529 58.288 0.241 RESID 12 (S): CB 63.780 63.780 64.391 -0.611 RESID 12 (S): H 8.353 8.353 8.236 0.117 RESID 13 (M): N 121.805 121.805 122.381 -0.576 RESID 13 (M): HA 4.521 4.521 4.737 -0.216 RESID 13 (M): C 176.003 176.003 175.255 0.748 RESID 13 (M): CA 55.503 55.503 55.339 0.164 RESID 13 (M): CB 32.843 32.843 34.115 -1.272 RESID 13 (M): H 8.432 8.432 8.330 0.102 RESID 14 (S): N 116.515 116.515 115.991 0.524 RESID 14 (S): HA 4.265 4.265 4.670 -0.405 RESID 14 (S): C 174.055 174.055 173.921 0.134 RESID 14 (S): H 8.205 8.205 8.230 -0.025 RESID 15 (E): N 122.455 122.455 120.331 2.124 RESID 15 (E): HA 4.235 4.235 4.720 -0.485 RESID 15 (E): C 174.900 174.900 175.025 -0.125 RESID 15 (E): CA 55.628 55.628 55.646 -0.018 RESID 15 (E): CB 30.225 30.225 31.520 -1.295 RESID 15 (E): H 8.292 8.292 8.864 -0.572 RESID 16 (Y): N 118.896 118.896 114.622 4.274 RESID 16 (Y): HA 5.061 5.061 5.031 0.030 RESID 16 (Y): C 174.935 174.935 174.388 0.547 RESID 16 (Y): CA 56.712 56.712 55.969 0.743 RESID 16 (Y): CB 41.507 41.507 41.546 -0.039 RESID 16 (Y): H 7.955 7.955 7.908 0.047 RESID 17 (I): N 115.711 115.711 121.445 -5.734 RESID 17 (I): HA 4.549 4.549 4.360 0.189 RESID 17 (I): C 174.747 174.747 173.990 0.757 RESID 17 (I): CA 59.442 59.442 59.822 -0.380 RESID 17 (I): CB 40.859 40.859 40.304 0.555 RESID 17 (I): H 8.890 8.890 8.032 0.858 RESID 18 (R): N 123.175 123.175 129.255 -6.080 RESID 18 (R): HA 4.880 4.880 5.509 -0.629 RESID 18 (R): C 174.988 174.988 175.249 -0.261 RESID 18 (R): CA 55.844 55.844 54.159 1.685 RESID 18 (R): CB 31.730 31.730 31.312 0.418 RESID 18 (R): H 8.636 8.636 8.323 0.313 RESID 19 (V): N 122.554 122.554 120.431 2.123 RESID 19 (V): HA 5.464 5.464 5.606 -0.142 RESID 19 (V): C 173.984 173.984 174.767 -0.783 RESID 19 (V): CA 59.894 59.894 59.932 -0.038 RESID 19 (V): CB 35.709 35.709 36.093 -0.384 RESID 19 (V): H 8.916 8.916 8.175 0.741 RESID 20 (T): N 118.638 118.638 115.027 3.611 RESID 20 (T): HA 5.081 5.081 4.891 0.190 RESID 20 (T): C 172.312 172.312 174.632 -2.320 RESID 20 (T): CA 57.731 57.731 59.555 -1.824 RESID 20 (T): CB 71.835 71.835 71.669 0.166 RESID 20 (T): H 8.794 8.794 8.252 0.542 RESID 21 (E): N 124.307 124.307 125.950 -1.643 RESID 21 (E): HA 4.174 4.174 3.408 0.766 RESID 21 (E): C 175.258 175.258 175.995 -0.737 RESID 21 (E): CA 56.900 56.900 58.933 -2.033 RESID 21 (E): CB 28.952 28.952 30.211 -1.259 RESID 21 (E): H 8.792 8.792 8.923 -0.131 RESID 22 (D): N 117.282 117.282 118.564 -1.282 RESID 22 (D): HA 4.604 4.604 4.790 -0.186 RESID 22 (D): C 175.387 175.387 176.767 -1.380 RESID 22 (D): CA 53.465 53.465 52.410 1.055 RESID 22 (D): CB 42.875 42.875 43.047 -0.172 RESID 22 (D): H 7.932 7.932 8.414 -0.482 RESID 23 (E): N 123.785 123.785 121.805 1.980 RESID 23 (E): HA 3.938 3.938 3.949 -0.011 RESID 23 (E): C 176.062 176.062 176.589 -0.527 RESID 23 (E): CA 59.442 59.442 58.714 0.728 RESID 23 (E): CB 29.436 29.436 29.060 0.376 RESID 23 (E): H 9.232 9.232 8.762 0.470 RESID 24 (N): N 115.807 115.807 116.543 -0.736 RESID 24 (N): HA 4.688 4.688 4.603 0.085 RESID 24 (N): C 174.636 174.636 174.955 -0.319 RESID 24 (N): CA 53.898 53.898 54.517 -0.619 RESID 24 (N): CB 38.903 38.903 38.683 0.220 RESID 24 (N): H 8.694 8.694 8.155 0.539 RESID 25 (D): N 119.629 119.629 120.174 -0.545 RESID 25 (D): HA 4.955 4.955 4.795 0.160 RESID 25 (D): C 175.269 175.269 175.480 -0.211 RESID 25 (D): CA 52.190 52.190 53.350 -1.160 RESID 25 (D): CB 40.792 40.792 42.344 -1.552 RESID 25 (D): H 7.987 7.987 7.716 0.271 RESID 26 (E): N 123.692 123.692 121.746 1.946 RESID 26 (E): HA 4.522 4.522 4.295 0.227 RESID 26 (E): CA 54.120 54.120 55.648 -1.528 RESID 26 (E): CB 28.899 28.899 29.526 -0.628 RESID 26 (E): H 8.718 8.718 8.601 0.117 RESID 27 (P): HA 4.729 4.729 4.484 0.245 RESID 27 (P): C 176.126 176.126 175.819 0.307 RESID 27 (P): CA 62.351 62.351 62.990 -0.639 RESID 27 (P): CB 33.519 33.519 32.095 1.424 RESID 28 (I): N 118.646 118.646 123.981 -5.335 RESID 28 (I): HA 4.474 4.474 4.340 0.134 RESID 28 (I): C 175.181 175.181 174.043 1.138 RESID 28 (I): CA 59.448 59.448 59.654 -0.205 RESID 28 (I): CB 40.626 40.626 40.530 0.096 RESID 28 (I): H 9.244 9.244 7.940 1.304 RESID 29 (E): N 120.763 120.763 126.861 -6.098 RESID 29 (E): HA 4.905 4.905 5.100 -0.195 RESID 29 (E): C 175.739 175.739 175.415 0.324 RESID 29 (E): CA 55.288 55.288 54.507 0.781 RESID 29 (E): CB 29.040 29.040 30.485 -1.445 RESID 29 (E): H 8.220 8.220 8.404 -0.184 RESID 30 (I): N 124.950 124.950 118.733 6.217 RESID 30 (I): HA 4.746 4.746 4.758 -0.012 RESID 30 (I): CA 55.714 55.714 57.487 -1.773 RESID 30 (I): CB 38.853 38.853 39.400 -0.547 RESID 30 (I): H 9.307 9.307 8.344 0.963 RESID 31 (P): HA 4.383 4.383 4.599 -0.216 RESID 31 (P): C 175.768 175.768 176.338 -0.570 RESID 31 (P): CA 62.782 62.782 62.813 -0.031 RESID 31 (P): CB 32.367 32.367 32.163 0.204 RESID 32 (S): N 114.522 114.522 115.619 -1.097 RESID 32 (S): HA 4.567 4.567 4.686 -0.119 RESID 32 (S): C 175.170 175.170 173.183 1.987 RESID 32 (S): CA 56.211 56.211 56.546 -0.335 RESID 32 (S): CB 65.701 65.701 66.164 -0.463 RESID 32 (S): H 7.835 7.835 8.257 -0.422 RESID 33 (E): N 118.001 118.001 120.288 -2.287 RESID 33 (E): HA 4.293 4.293 4.275 0.018 RESID 33 (E): C 178.843 178.843 177.899 0.944 RESID 33 (E): CB 30.593 30.593 31.104 -0.511 RESID 33 (E): H 9.229 9.229 8.354 0.875 RESID 34 (D): N 122.097 122.097 122.024 0.073 RESID 34 (D): HA 4.272 4.272 4.473 -0.201 RESID 34 (D): C 175.680 175.680 177.350 -1.670 RESID 34 (D): CA 56.962 56.962 56.667 0.295 RESID 34 (D): CB 40.086 40.086 40.775 -0.689 RESID 34 (D): H 9.067 9.067 8.932 0.135 RESID 35 (D): N 115.678 115.678 117.954 -2.276 RESID 35 (D): HA 4.495 4.495 4.504 -0.009 RESID 35 (D): C 177.470 177.470 177.030 0.440 RESID 35 (D): CA 52.916 52.916 54.533 -1.617 RESID 35 (D): CB 39.813 39.813 40.963 -1.150 RESID 35 (D): H 7.701 7.701 8.335 -0.634 RESID 36 (G): N 107.781 107.781 106.574 1.207 RESID 36 (G): C 175.387 175.387 174.201 1.186 RESID 36 (G): CA 45.526 45.526 45.164 0.362 RESID 36 (G): H 8.211 8.211 7.791 0.420 RESID 37 (T): N 113.224 113.224 113.143 0.081 RESID 37 (T): HA 4.787 4.787 4.948 -0.161 RESID 37 (T): C 175.874 175.874 173.885 1.989 RESID 37 (T): CA 61.569 61.569 61.507 0.062 RESID 37 (T): CB 71.292 71.292 70.800 0.492 RESID 37 (T): H 7.890 7.890 7.743 0.147 RESID 38 (V): N 117.698 117.698 119.802 -2.104 RESID 38 (V): HA 4.347 4.347 4.375 -0.028 RESID 38 (V): C 175.187 175.187 174.231 0.956 RESID 38 (V): CA 61.037 61.037 61.067 -0.030 RESID 38 (V): CB 35.474 35.474 35.350 0.124 RESID 38 (V): H 8.382 8.382 8.362 0.020 RESID 39 (L): N 126.182 126.182 126.793 -0.611 RESID 39 (L): HA 4.499 4.499 4.287 0.212 RESID 39 (L): C 178.655 178.655 177.674 0.981 RESID 39 (L): CA 54.994 54.994 55.391 -0.397 RESID 39 (L): CB 40.660 40.660 42.816 -2.156 RESID 39 (L): H 8.516 8.516 8.686 -0.170 RESID 40 (L): N 125.652 125.652 125.035 0.617 RESID 40 (L): HA 3.973 3.973 3.988 -0.015 RESID 40 (L): C 178.620 178.620 178.603 0.017 RESID 40 (L): CA 58.256 58.256 57.759 0.497 RESID 40 (L): CB 40.998 40.998 42.067 -1.069 RESID 40 (L): H 8.666 8.666 8.890 -0.224 RESID 41 (S): N 112.797 112.797 112.190 0.607 RESID 41 (S): HA 4.359 4.359 4.221 0.138 RESID 41 (S): C 176.760 176.760 176.006 0.754 RESID 41 (S): CA 60.390 60.390 60.825 -0.435 RESID 41 (S): CB 62.032 62.032 62.956 -0.924 RESID 41 (S): H 8.758 8.758 8.225 0.533 RESID 42 (T): N 121.066 121.066 118.229 2.837 RESID 42 (T): HA 3.993 3.993 4.227 -0.234 RESID 42 (T): C 176.226 176.226 175.793 0.433 RESID 42 (T): CA 65.206 65.206 64.603 0.603 RESID 42 (T): CB 67.912 67.912 68.904 -0.993 RESID 42 (T): H 7.461 7.461 7.422 0.039 RESID 43 (V): N 120.996 120.996 121.547 -0.551 RESID 43 (V): HA 3.594 3.594 3.716 -0.122 RESID 43 (V): C 178.796 178.796 177.515 1.281 RESID 43 (V): CA 66.808 66.808 66.806 0.002 RESID 43 (V): CB 31.840 31.840 31.796 0.044 RESID 43 (V): H 7.288 7.288 7.388 -0.100 RESID 44 (T): N 113.305 113.305 111.013 2.292 RESID 44 (T): HA 4.202 4.202 4.285 -0.083 RESID 44 (T): C 176.337 176.337 175.502 0.835 RESID 44 (T): CA 64.358 64.358 64.650 -0.292 RESID 44 (T): CB 68.969 68.969 68.767 0.202 RESID 44 (T): H 9.189 9.189 7.790 1.399 RESID 45 (A): N 121.618 121.618 124.035 -2.417 RESID 45 (A): HA 4.049 4.049 4.094 -0.045 RESID 45 (A): C 178.685 178.685 178.746 -0.061 RESID 45 (A): CA 54.626 54.626 54.613 0.013 RESID 45 (A): CB 18.277 18.277 18.837 -0.560 RESID 45 (A): H 7.274 7.274 7.774 -0.500 RESID 46 (Q): N 112.595 112.595 114.491 -1.896 RESID 46 (Q): HA 4.130 4.130 4.290 -0.160 RESID 46 (Q): C 174.823 174.823 175.507 -0.684 RESID 46 (Q): CA 55.250 55.250 55.556 -0.306 RESID 46 (Q): CB 29.920 29.920 30.095 -0.175 RESID 46 (Q): H 6.860 6.860 7.643 -0.783 RESID 47 (F): N 118.197 118.197 118.936 -0.739 RESID 47 (F): HA 4.965 4.965 5.079 -0.114 RESID 47 (F): CA 54.741 54.741 53.783 0.958 RESID 47 (F): CB 39.614 39.614 39.306 0.308 RESID 47 (F): H 8.344 8.344 7.692 0.652 RESID 48 (P): HA 4.440 4.440 4.506 -0.066 RESID 48 (P): C 178.626 178.626 177.710 0.916 RESID 48 (P): CA 64.340 64.340 63.566 0.774 RESID 48 (P): CB 31.446 31.446 32.212 -0.765 RESID 49 (G): N 111.697 111.697 110.732 0.965 RESID 49 (G): C 174.307 174.307 174.061 0.246 RESID 49 (G): CA 44.761 44.761 45.089 -0.328 RESID 49 (G): H 8.849 8.849 8.718 0.131 RESID 50 (A): N 122.602 122.602 121.696 0.906 RESID 50 (A): HA 3.828 3.828 4.647 -0.819 RESID 50 (A): C 177.534 177.534 176.267 1.267 RESID 50 (A): CA 53.406 53.406 51.834 1.572 RESID 50 (A): CB 20.390 20.390 18.665 1.725 RESID 50 (A): H 8.032 8.032 7.572 0.460 RESID 51 (C): N 114.410 114.410 124.238 -9.828 RESID 51 (C): HA 4.545 4.545 4.567 -0.022 RESID 51 (C): C 174.248 174.248 175.125 -0.877 RESID 51 (C): CA 57.407 57.407 59.491 -2.084 RESID 51 (C): CB 29.813 29.813 29.446 0.367 RESID 51 (C): H 9.094 9.094 8.318 0.776 RESID 52 (G): N 106.620 106.620 108.655 -2.035 RESID 52 (G): C 170.769 170.769 172.245 -1.476 RESID 52 (G): CA 44.961 44.961 44.504 0.457 RESID 52 (G): H 7.467 7.467 8.149 -0.682 RESID 53 (L): N 117.961 117.961 123.129 -5.168 RESID 53 (L): HA 5.345 5.345 5.248 0.097 RESID 53 (L): C 175.563 175.563 176.604 -1.041 RESID 53 (L): CA 53.652 53.652 52.357 1.295 RESID 53 (L): CB 48.585 48.585 43.886 4.699 RESID 53 (L): H 8.900 8.900 8.430 0.470 RESID 54 (R): N 119.739 119.739 120.704 -0.965 RESID 54 (R): HA 5.611 5.611 4.441 1.170 RESID 54 (R): C 173.638 173.638 174.577 -0.939 RESID 54 (R): CA 54.447 54.447 54.418 0.029 RESID 54 (R): CB 34.538 34.538 34.252 0.286 RESID 54 (R): H 9.493 9.493 8.337 1.156 RESID 55 (Y): N 115.879 115.879 118.309 -2.430 RESID 55 (Y): HA 4.788 4.788 4.766 0.022 RESID 55 (Y): C 172.417 172.417 175.280 -2.863 RESID 55 (Y): CA 55.993 55.993 57.979 -1.986 RESID 55 (Y): CB 41.100 41.100 40.114 0.987 RESID 55 (Y): H 8.972 8.972 8.173 0.799 RESID 56 (R): N 121.380 121.380 124.624 -3.244 RESID 56 (R): HA 4.283 4.283 4.753 -0.470 RESID 56 (R): C 175.598 175.598 174.118 1.480 RESID 56 (R): CA 55.168 55.168 54.544 0.624 RESID 56 (R): CB 30.753 30.753 31.871 -1.118 RESID 56 (R): H 8.883 8.883 8.760 0.123 RESID 57 (N): N 127.980 127.980 125.299 2.681 RESID 57 (N): HA 4.808 4.808 5.201 -0.393 RESID 57 (N): CA 51.255 51.255 50.588 0.667 RESID 57 (N): CB 39.741 39.741 41.080 -1.339 RESID 57 (N): H 8.428 8.428 8.740 -0.312 RESID 58 (P): HA 4.293 4.293 4.456 -0.163 RESID 58 (P): C 177.241 177.241 176.895 0.346 RESID 58 (P): CA 64.592 64.592 64.516 0.076 RESID 58 (P): CB 32.288 32.288 32.114 0.174 RESID 59 (V): N 117.104 117.104 111.161 5.943 RESID 59 (V): HA 3.909 3.909 4.194 -0.285 RESID 59 (V): C 177.077 177.077 176.646 0.431 RESID 59 (V): CA 64.722 64.722 63.809 0.913 RESID 59 (V): CB 31.961 31.961 31.758 0.203 RESID 59 (V): H 7.965 7.965 7.810 0.155 RESID 60 (S): N 113.119 113.119 115.456 -2.337 RESID 60 (S): HA 4.427 4.427 4.415 0.012 RESID 60 (S): C 175.252 175.252 174.340 0.912 RESID 60 (S): CA 58.314 58.314 59.250 -0.936 RESID 60 (S): CB 65.134 65.134 64.051 1.083 RESID 60 (S): H 7.691 7.691 7.435 0.256 RESID 61 (Q): N 115.138 115.138 115.793 -0.655 RESID 61 (Q): HA 3.860 3.860 4.016 -0.156 RESID 61 (Q): C 174.882 174.882 175.084 -0.202 RESID 61 (Q): CA 57.336 57.336 57.005 0.330 RESID 61 (Q): CB 26.000 26.000 26.170 -0.170 RESID 61 (Q): H 8.309 8.309 7.950 0.359 RESID 62 (C): N 116.568 116.568 117.293 -0.725 RESID 62 (C): HA 4.532 4.532 4.746 -0.214 RESID 62 (C): C 174.242 174.242 173.830 0.412 RESID 62 (C): CA 58.084 58.084 57.846 0.238 RESID 62 (C): CB 29.256 29.256 30.346 -1.090 RESID 62 (C): H 7.664 7.664 7.939 -0.275 RESID 63 (M): N 122.627 122.627 119.613 3.014 RESID 63 (M): HA 4.095 4.095 4.831 -0.736 RESID 63 (M): C 176.437 176.437 174.846 1.591 RESID 63 (M): CA 54.992 54.992 55.179 -0.187 RESID 63 (M): CB 32.828 32.828 33.606 -0.778 RESID 63 (M): H 8.733 8.733 8.343 0.390 RESID 64 (R): N 124.300 124.300 123.265 1.035 RESID 64 (R): HA 4.467 4.467 5.057 -0.590 RESID 64 (R): C 174.618 174.618 175.252 -0.634 RESID 64 (R): CA 53.788 53.788 54.866 -1.078 RESID 64 (R): CB 33.535 33.535 33.617 -0.082 RESID 64 (R): H 8.995 8.995 8.919 0.076 RESID 65 (G): N 122.716 122.716 108.001 14.715 RESID 65 (G): C 174.589 174.589 173.078 1.511 RESID 65 (G): H 8.474 8.474 8.392 0.082 RESID 66 (V): N 124.050 124.050 121.079 2.971 RESID 66 (V): HA 4.195 4.195 3.665 0.530 RESID 66 (V): C 176.220 176.220 175.327 0.893 RESID 66 (V): CA 62.477 62.477 63.078 -0.600 RESID 66 (V): CB 32.677 32.677 32.454 0.223 RESID 66 (V): H 8.313 8.313 7.840 0.473 RESID 67 (R): N 131.490 131.490 128.069 3.421 RESID 67 (R): HA 4.048 4.048 4.535 -0.487 RESID 67 (R): C 173.497 173.497 174.176 -0.679 RESID 67 (R): CA 58.376 58.376 55.009 3.367 RESID 67 (R): CB 30.932 30.932 31.780 -0.848 RESID 67 (R): H 9.314 9.314 7.902 1.412 RESID 68 (L): N 130.230 130.230 126.921 3.309 RESID 68 (L): HA 5.204 5.204 4.620 0.584 RESID 68 (L): C 175.950 175.950 174.751 1.199 RESID 68 (L): CA 53.814 53.814 54.005 -0.191 RESID 68 (L): CB 44.093 44.093 43.685 0.408 RESID 68 (L): H 8.299 8.299 8.573 -0.274 RESID 69 (V): N 127.090 127.090 127.060 0.030 RESID 69 (V): HA 4.327 4.327 4.426 -0.099 RESID 69 (V): C 176.155 176.155 175.174 0.981 RESID 69 (V): CA 61.354 61.354 60.951 0.403 RESID 69 (V): CB 35.105 35.105 34.401 0.704 RESID 69 (V): H 9.044 9.044 8.494 0.550 RESID 70 (E): N 128.672 128.672 125.962 2.710 RESID 70 (E): HA 3.916 3.916 4.016 -0.100 RESID 70 (E): C 175.891 175.891 176.531 -0.640 RESID 70 (E): CA 56.830 56.830 57.242 -0.412 RESID 70 (E): CB 27.190 27.190 27.741 -0.551 RESID 70 (E): H 9.646 9.646 9.240 0.406 RESID 71 (G): N 117.967 117.967 101.746 16.221 RESID 71 (G): C 173.327 173.327 173.844 -0.517 RESID 71 (G): CA 46.048 46.048 45.380 0.668 RESID 71 (G): H 8.417 8.417 8.219 0.198 RESID 72 (I): N 123.402 123.402 123.415 -0.013 RESID 72 (I): HA 4.237 4.237 4.322 -0.085 RESID 72 (I): C 174.882 174.882 176.034 -1.152 RESID 72 (I): CA 61.428 61.428 61.868 -0.440 RESID 72 (I): CB 38.851 38.851 37.792 1.059 RESID 72 (I): H 8.124 8.124 7.692 0.432 RESID 73 (L): N 129.380 129.380 130.272 -0.892 RESID 73 (L): HA 5.199 5.199 4.824 0.375 RESID 73 (L): C 175.932 175.932 176.911 -0.979 RESID 73 (L): CA 54.245 54.245 53.997 0.248 RESID 73 (L): CB 41.882 41.882 39.881 2.001 RESID 73 (L): H 9.353 9.353 8.749 0.604 RESID 74 (H): N 120.040 120.040 126.838 -6.798 RESID 74 (H): HA 4.611 4.611 4.700 -0.089 RESID 74 (H): C 172.371 172.371 173.121 -0.750 RESID 74 (H): CA 53.825 53.825 54.718 -0.892 RESID 74 (H): CB 30.851 30.851 32.206 -1.355 RESID 74 (H): H 8.541 8.541 8.681 -0.140 RESID 75 (A): N 125.980 125.980 129.038 -3.058 RESID 75 (A): HA 1.749 1.749 3.756 -2.007 RESID 75 (A): CA 49.937 49.937 48.838 1.099 RESID 75 (A): CB 15.948 15.948 17.609 -1.661 RESID 75 (A): H 8.413 8.413 8.170 0.243 RESID 76 (P): HA 4.282 4.282 4.198 0.084 RESID 76 (P): C 176.185 176.185 176.048 0.137 RESID 76 (P): CA 62.281 62.281 61.757 0.524 RESID 76 (P): CB 32.272 32.272 32.279 -0.007 RESID 77 (D): N 122.297 122.297 116.860 5.437 RESID 77 (D): HA 4.090 4.090 4.437 -0.347 RESID 77 (D): C 176.977 176.977 176.774 0.203 RESID 77 (D): CA 57.504 57.504 55.424 2.080 RESID 77 (D): CB 39.910 39.910 40.110 -0.200 RESID 77 (D): H 8.454 8.454 8.337 0.117 RESID 78 (A): N 118.586 118.586 120.972 -2.386 RESID 78 (A): HA 4.249 4.249 4.334 -0.085 RESID 78 (A): C 177.458 177.458 177.772 -0.314 RESID 78 (A): CA 52.724 52.724 52.440 0.284 RESID 78 (A): CB 18.746 18.746 20.113 -1.367 RESID 78 (A): H 8.032 8.032 7.618 0.414 RESID 79 (G): N 107.830 107.830 105.446 2.384 RESID 79 (G): C 172.928 172.928 174.176 -1.248 RESID 79 (G): CA 43.341 43.341 44.264 -0.923 RESID 79 (G): H 7.902 7.902 7.298 0.604 RESID 80 (W): N 119.474 119.474 123.381 -3.907 RESID 80 (W): HA 4.535 4.535 4.964 -0.429 RESID 80 (W): C 180.190 180.190 177.507 2.683 RESID 80 (W): CA 58.670 58.670 57.962 0.708 RESID 80 (W): CB 31.086 31.086 30.400 0.686 RESID 80 (W): H 8.389 8.389 8.566 -0.177 RESID 81 (G): N 103.130 103.130 104.647 -1.517 RESID 81 (G): C 174.110 174.110 172.729 1.381 RESID 81 (G): CA 45.879 45.879 44.750 1.129 RESID 81 (G): H 8.519 8.519 8.537 -0.018 RESID 82 (N): N 120.652 120.652 118.435 2.217 RESID 82 (N): HA 5.076 5.076 5.447 -0.371 RESID 82 (N): C 175.211 175.211 175.085 0.126 RESID 82 (N): CA 51.985 51.985 52.452 -0.467 RESID 82 (N): CB 38.657 38.657 38.919 -0.262 RESID 82 (N): H 8.800 8.800 8.579 0.221 RESID 83 (L): N 118.129 118.129 115.816 2.313 RESID 83 (L): HA 4.129 4.129 4.904 -0.775 RESID 83 (L): C 174.442 174.442 175.951 -1.509 RESID 83 (L): CA 54.799 54.799 52.821 1.978 RESID 83 (L): CB 41.857 41.857 42.926 -1.069 RESID 83 (L): H 6.883 6.883 7.693 -0.810 RESID 84 (V): N 118.316 118.316 117.045 1.271 RESID 84 (V): HA 4.055 4.055 4.373 -0.318 RESID 84 (V): C 174.630 174.630 175.019 -0.389 RESID 84 (V): CA 62.443 62.443 61.180 1.263 RESID 84 (V): CB 31.958 31.958 32.257 -0.298 RESID 84 (V): H 7.835 7.835 7.833 0.002 RESID 85 (Y): N 128.110 128.110 123.294 4.816 RESID 85 (Y): HA 4.697 4.697 5.390 -0.693 RESID 85 (Y): C 174.313 174.313 173.761 0.552 RESID 85 (Y): CA 58.121 58.121 54.537 3.584 RESID 85 (Y): CB 40.540 40.540 41.210 -0.670 RESID 85 (Y): H 8.886 8.886 9.090 -0.204 RESID 86 (V): N 122.593 122.593 123.790 -1.197 RESID 86 (V): HA 4.755 4.755 3.995 0.760 RESID 86 (V): C 176.531 176.531 175.900 0.631 RESID 86 (V): CA 59.999 59.999 60.643 -0.644 RESID 86 (V): CB 33.419 33.419 33.332 0.087 RESID 86 (V): H 9.473 9.473 7.846 1.627 RESID 87 (V): N 124.298 124.298 124.423 -0.125 RESID 87 (V): HA 3.787 3.787 4.048 -0.261 RESID 87 (V): C 174.735 174.735 174.986 -0.251 RESID 87 (V): CA 63.726 63.726 61.784 1.942 RESID 87 (V): CB 32.723 32.723 31.941 0.782 RESID 87 (V): H 7.864 7.864 8.188 -0.324 RESID 88 (N): N 123.146 123.146 123.842 -0.696 RESID 88 (N): HA 4.774 4.774 4.775 -0.001 RESID 88 (N): C 172.900 172.900 173.716 -0.816 RESID 88 (N): CA 51.332 51.332 52.552 -1.220 RESID 88 (N): CB 40.773 40.773 41.140 -0.367 RESID 88 (N): H 7.786 7.786 8.003 -0.217 N HA C CA CB H RESID 4 (S): 0.183 -0.429 1.286 0.106 -0.354 -0.307 RESID 5 (H): -0.050 -0.471 0.084 -0.160 -1.722 0.592 RESID 6 (H): -0.787 0.003 -0.560 -0.315 -2.219 0.076 RESID 7 (H): -0.540 -0.280 0.396 0.483 -2.125 1.122 RESID 8 (H): 1.259 -0.271 -0.063 0.013 -2.037 0.831 RESID 9 (H): 0.676 0.072 -1.338 -1.067 -1.374 -0.062 RESID 10 (H): 2.116 -0.115 -1.962 -0.670 -1.359 0.752 RESID 11 (G): 2.249 ----- -0.684 0.411 ----- 0.760 RESID 12 (S): 0.698 -0.007 -0.219 0.241 -0.611 0.117 RESID 13 (M): -0.576 -0.216 0.748 0.164 -1.272 0.102 RESID 14 (S): 0.524 -0.405 0.134 ----- ----- -0.025 RESID 15 (E): 2.124 -0.485 -0.125 -0.018 -1.295 -0.572 RESID 16 (Y): 4.274 0.030 0.547 0.743 -0.039 0.047 RESID 17 (I): -5.734 0.189 0.757 -0.380 0.555 0.858 RESID 18 (R): -6.080 -0.629 -0.261 1.685 0.418 0.313 RESID 19 (V): 2.123 -0.142 -0.783 -0.038 -0.384 0.741 RESID 20 (T): 3.611 0.190 -2.320 -1.824 0.166 0.542 RESID 21 (E): -1.643 0.766 -0.737 -2.033 -1.259 -0.131 RESID 22 (D): -1.282 -0.186 -1.380 1.055 -0.172 -0.482 RESID 23 (E): 1.980 -0.011 -0.527 0.728 0.376 0.470 RESID 24 (N): -0.736 0.085 -0.319 -0.619 0.220 0.539 RESID 25 (D): -0.545 0.160 -0.211 -1.160 -1.552 0.271 RESID 26 (E): 1.946 0.227 ----- -1.528 -0.628 0.117 RESID 27 (P): ----- 0.245 0.307 -0.639 1.424 ----- RESID 28 (I): -5.335 0.134 1.138 -0.205 0.096 1.304 RESID 29 (E): -6.098 -0.195 0.324 0.781 -1.445 -0.184 RESID 30 (I): 6.217 -0.012 ----- -1.773 -0.547 0.963 RESID 31 (P): ----- -0.216 -0.570 -0.031 0.204 ----- RESID 32 (S): -1.097 -0.119 1.987 -0.335 -0.463 -0.422 RESID 33 (E): -2.287 0.018 0.944 ----- -0.511 0.875 RESID 34 (D): 0.073 -0.201 -1.670 0.295 -0.689 0.135 RESID 35 (D): -2.276 -0.009 0.440 -1.617 -1.150 -0.634 RESID 36 (G): 1.207 ----- 1.186 0.362 ----- 0.420 RESID 37 (T): 0.081 -0.161 1.989 0.062 0.492 0.147 RESID 38 (V): -2.104 -0.028 0.956 -0.030 0.124 0.020 RESID 39 (L): -0.611 0.212 0.981 -0.397 -2.156 -0.170 RESID 40 (L): 0.617 -0.015 0.017 0.497 -1.069 -0.224 RESID 41 (S): 0.607 0.138 0.754 -0.435 -0.924 0.533 RESID 42 (T): 2.837 -0.234 0.433 0.603 -0.993 0.039 RESID 43 (V): -0.551 -0.122 1.281 0.002 0.044 -0.100 RESID 44 (T): 2.292 -0.083 0.835 -0.292 0.202 1.399 RESID 45 (A): -2.417 -0.045 -0.061 0.013 -0.560 -0.500 RESID 46 (Q): -1.896 -0.160 -0.684 -0.306 -0.175 -0.783 RESID 47 (F): -0.739 -0.114 ----- 0.958 0.308 0.652 RESID 48 (P): ----- -0.066 0.916 0.774 -0.765 ----- RESID 49 (G): 0.965 ----- 0.246 -0.328 ----- 0.131 RESID 50 (A): 0.906 -0.819 1.267 1.572 1.725 0.460 RESID 51 (C): -9.828 -0.022 -0.877 -2.084 0.367 0.776 RESID 52 (G): -2.035 ----- -1.476 0.457 ----- -0.682 RESID 53 (L): -5.168 0.097 -1.041 1.295 4.699 0.470 RESID 54 (R): -0.965 1.170 -0.939 0.029 0.286 1.156 RESID 55 (Y): -2.430 0.022 -2.863 -1.986 0.987 0.799 RESID 56 (R): -3.244 -0.470 1.480 0.624 -1.118 0.123 RESID 57 (N): 2.681 -0.393 ----- 0.667 -1.339 -0.312 RESID 58 (P): ----- -0.163 0.346 0.076 0.174 ----- RESID 59 (V): 5.943 -0.285 0.431 0.913 0.203 0.155 RESID 60 (S): -2.337 0.012 0.912 -0.936 1.083 0.256 RESID 61 (Q): -0.655 -0.156 -0.202 0.330 -0.170 0.359 RESID 62 (C): -0.725 -0.214 0.412 0.238 -1.090 -0.275 RESID 63 (M): 3.014 -0.736 1.591 -0.187 -0.778 0.390 RESID 64 (R): 1.035 -0.590 -0.634 -1.078 -0.082 0.076 RESID 65 (G): 14.715 ----- 1.511 ----- ----- 0.082 RESID 66 (V): 2.971 0.530 0.893 -0.600 0.223 0.473 RESID 67 (R): 3.421 -0.487 -0.679 3.367 -0.848 1.412 RESID 68 (L): 3.309 0.584 1.199 -0.191 0.408 -0.274 RESID 69 (V): 0.030 -0.099 0.981 0.403 0.704 0.550 RESID 70 (E): 2.710 -0.100 -0.640 -0.412 -0.551 0.406 RESID 71 (G): 16.221 ----- -0.517 0.668 ----- 0.198 RESID 72 (I): -0.013 -0.085 -1.152 -0.440 1.059 0.432 RESID 73 (L): -0.892 0.375 -0.979 0.248 2.001 0.604 RESID 74 (H): -6.798 -0.089 -0.750 -0.892 -1.355 -0.140 RESID 75 (A): -3.058 -2.007 ----- 1.099 -1.661 0.243 RESID 76 (P): ----- 0.084 0.137 0.524 -0.007 ----- RESID 77 (D): 5.437 -0.347 0.203 2.080 -0.200 0.117 RESID 78 (A): -2.386 -0.085 -0.314 0.284 -1.367 0.414 RESID 79 (G): 2.384 ----- -1.248 -0.923 ----- 0.604 RESID 80 (W): -3.907 -0.429 2.683 0.708 0.686 -0.177 RESID 81 (G): -1.517 ----- 1.381 1.129 ----- -0.018 RESID 82 (N): 2.217 -0.371 0.126 -0.467 -0.262 0.221 RESID 83 (L): 2.313 -0.775 -1.509 1.978 -1.069 -0.810 RESID 84 (V): 1.271 -0.318 -0.389 1.263 -0.298 0.002 RESID 85 (Y): 4.816 -0.693 0.552 3.584 -0.670 -0.204 RESID 86 (V): -1.197 0.760 0.631 -0.644 0.087 1.627 RESID 87 (V): -0.125 -0.261 -0.251 1.942 0.782 -0.324 RESID 88 (N): -0.696 -0.001 -0.816 -1.220 -0.367 -0.217 DATA CS_STAT_INFO N RMS: 3.807 ppm Count: 80 Average Difference: -0.284 +/- 3.820 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 95 Average Difference: 0.091 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 81 Average Difference: -0.046 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 83 Average Difference: -0.085 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 76 Average Difference: 0.302 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 80 Average Difference: -0.241 +/- 0.519 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.804 -1.043 RESID 3 (G): CA 45.130 45.130 45.151 -0.021 RESID 4 (S): N 115.011 115.011 116.653 -1.642 RESID 4 (S): HA 4.304 4.304 4.511 -0.207 RESID 4 (S): C 174.600 174.600 173.435 1.165 RESID 4 (S): CA 57.900 57.900 57.517 0.383 RESID 4 (S): CB 63.800 63.800 64.455 -0.655 RESID 4 (S): H 8.185 8.185 7.995 0.190 RESID 5 (H): N 120.326 120.326 120.644 -0.318 RESID 5 (H): HA 4.602 4.602 4.612 -0.010 RESID 5 (H): C 174.200 174.200 174.536 -0.336 RESID 5 (H): CA 55.268 55.268 55.453 -0.185 RESID 5 (H): CB 29.000 29.000 29.639 -0.639 RESID 5 (H): H 8.641 8.641 8.587 0.054 RESID 6 (H): N 119.478 119.478 125.631 -6.153 RESID 6 (H): HA 4.627 4.627 4.643 -0.016 RESID 6 (H): C 174.100 174.100 174.928 -0.828 RESID 6 (H): CA 55.268 55.268 55.680 -0.412 RESID 6 (H): CB 29.300 29.300 30.299 -0.999 RESID 6 (H): H 8.555 8.555 8.765 -0.210 RESID 7 (H): N 120.507 120.507 122.142 -1.635 RESID 7 (H): HA 4.581 4.581 4.182 0.399 RESID 7 (H): C 174.100 174.100 174.859 -0.759 RESID 7 (H): CA 55.268 55.268 56.682 -1.414 RESID 7 (H): CB 29.300 29.300 30.725 -1.425 RESID 7 (H): H 8.777 8.777 8.761 0.016 RESID 8 (H): N 120.616 120.616 116.812 3.804 RESID 8 (H): HA 4.600 4.600 4.785 -0.185 RESID 8 (H): C 174.200 174.200 173.429 0.771 RESID 8 (H): CA 55.268 55.268 55.985 -0.717 RESID 8 (H): CB 29.300 29.300 31.931 -2.631 RESID 8 (H): H 8.777 8.777 7.857 0.920 RESID 9 (H): N 121.131 121.131 121.381 -0.250 RESID 9 (H): HA 4.580 4.580 4.868 -0.288 RESID 9 (H): C 173.990 173.990 175.123 -1.133 RESID 9 (H): CA 55.000 55.000 55.723 -0.723 RESID 9 (H): CB 29.400 29.400 32.140 -2.740 RESID 9 (H): H 8.785 8.785 8.757 0.028 RESID 10 (H): N 121.437 121.437 119.443 1.994 RESID 10 (H): HA 4.594 4.594 4.484 0.110 RESID 10 (H): C 174.577 174.577 176.304 -1.727 RESID 10 (H): CA 55.268 55.268 56.996 -1.728 RESID 10 (H): CB 28.900 28.900 30.100 -1.200 RESID 10 (H): H 8.769 8.769 8.935 -0.166 RESID 11 (G): N 111.579 111.579 108.558 3.021 RESID 11 (G): C 174.184 174.184 174.199 -0.015 RESID 11 (G): CA 45.340 45.340 45.038 0.302 RESID 11 (G): H 8.559 8.559 8.357 0.202 RESID 12 (S): N 115.987 115.987 118.189 -2.202 RESID 12 (S): HA 4.407 4.407 4.742 -0.335 RESID 12 (S): C 174.817 174.817 175.195 -0.378 RESID 12 (S): CA 58.529 58.529 57.821 0.708 RESID 12 (S): CB 63.780 63.780 63.898 -0.117 RESID 12 (S): H 8.353 8.353 8.466 -0.113 RESID 13 (M): N 121.805 121.805 122.246 -0.441 RESID 13 (M): HA 4.521 4.521 4.677 -0.156 RESID 13 (M): C 176.003 176.003 176.659 -0.656 RESID 13 (M): CA 55.503 55.503 55.958 -0.455 RESID 13 (M): CB 32.843 32.843 33.276 -0.434 RESID 13 (M): H 8.432 8.432 8.531 -0.099 RESID 14 (S): N 116.515 116.515 118.092 -1.577 RESID 14 (S): HA 4.265 4.265 4.372 -0.107 RESID 14 (S): C 174.055 174.055 174.593 -0.538 RESID 14 (S): H 8.205 8.205 7.985 0.220 RESID 15 (E): N 122.455 122.455 126.978 -4.523 RESID 15 (E): HA 4.235 4.235 4.503 -0.268 RESID 15 (E): C 174.900 174.900 176.137 -1.237 RESID 15 (E): CA 55.628 55.628 55.321 0.307 RESID 15 (E): CB 30.225 30.225 32.062 -1.837 RESID 15 (E): H 8.292 8.292 8.709 -0.417 RESID 16 (Y): N 118.896 118.896 119.531 -0.635 RESID 16 (Y): HA 5.061 5.061 4.823 0.238 RESID 16 (Y): C 174.935 174.935 175.038 -0.103 RESID 16 (Y): CA 56.712 56.712 55.887 0.825 RESID 16 (Y): CB 41.507 41.507 40.089 1.418 RESID 16 (Y): H 7.955 7.955 7.891 0.064 RESID 17 (I): N 115.711 115.711 120.528 -4.817 RESID 17 (I): HA 4.549 4.549 4.384 0.165 RESID 17 (I): C 174.747 174.747 174.094 0.653 RESID 17 (I): CA 59.442 59.442 59.912 -0.470 RESID 17 (I): CB 40.859 40.859 40.012 0.847 RESID 17 (I): H 8.890 8.890 7.907 0.983 RESID 18 (R): N 123.175 123.175 129.272 -6.097 RESID 18 (R): HA 4.880 4.880 5.562 -0.682 RESID 18 (R): C 174.988 174.988 175.013 -0.025 RESID 18 (R): CA 55.844 55.844 54.489 1.355 RESID 18 (R): CB 31.730 31.730 31.593 0.137 RESID 18 (R): H 8.636 8.636 8.397 0.239 RESID 19 (V): N 122.554 122.554 121.093 1.461 RESID 19 (V): HA 5.464 5.464 5.724 -0.260 RESID 19 (V): C 173.984 173.984 174.681 -0.697 RESID 19 (V): CA 59.894 59.894 58.678 1.216 RESID 19 (V): CB 35.709 35.709 35.425 0.284 RESID 19 (V): H 8.916 8.916 8.201 0.715 RESID 20 (T): N 118.638 118.638 114.417 4.221 RESID 20 (T): HA 5.081 5.081 4.960 0.121 RESID 20 (T): C 172.312 172.312 174.945 -2.633 RESID 20 (T): CA 57.731 57.731 59.884 -2.153 RESID 20 (T): CB 71.835 71.835 71.493 0.341 RESID 20 (T): H 8.794 8.794 8.151 0.643 RESID 21 (E): N 124.307 124.307 124.736 -0.429 RESID 21 (E): HA 4.174 4.174 3.775 0.399 RESID 21 (E): C 175.258 175.258 176.282 -1.024 RESID 21 (E): CA 56.900 56.900 58.696 -1.796 RESID 21 (E): CB 28.952 28.952 30.037 -1.085 RESID 21 (E): H 8.792 8.792 8.909 -0.117 RESID 22 (D): N 117.282 117.282 119.090 -1.808 RESID 22 (D): HA 4.604 4.604 4.818 -0.214 RESID 22 (D): C 175.387 175.387 177.280 -1.893 RESID 22 (D): CA 53.465 53.465 53.179 0.286 RESID 22 (D): CB 42.875 42.875 42.388 0.487 RESID 22 (D): H 7.932 7.932 7.762 0.170 RESID 23 (E): N 123.785 123.785 123.823 -0.038 RESID 23 (E): HA 3.938 3.938 3.983 -0.045 RESID 23 (E): C 176.062 176.062 176.729 -0.667 RESID 23 (E): CA 59.442 59.442 58.882 0.560 RESID 23 (E): CB 29.436 29.436 29.416 0.020 RESID 23 (E): H 9.232 9.232 8.728 0.504 RESID 24 (N): N 115.807 115.807 117.427 -1.620 RESID 24 (N): HA 4.688 4.688 4.648 0.040 RESID 24 (N): C 174.636 174.636 175.138 -0.502 RESID 24 (N): CA 53.898 53.898 53.952 -0.054 RESID 24 (N): CB 38.903 38.903 38.395 0.508 RESID 24 (N): H 8.694 8.694 8.405 0.289 RESID 25 (D): N 119.629 119.629 119.468 0.161 RESID 25 (D): HA 4.955 4.955 4.766 0.189 RESID 25 (D): C 175.269 175.269 174.879 0.390 RESID 25 (D): CA 52.190 52.190 53.658 -1.468 RESID 25 (D): CB 40.792 40.792 42.023 -1.231 RESID 25 (D): H 7.987 7.987 7.583 0.404 RESID 26 (E): N 123.692 123.692 118.719 4.973 RESID 26 (E): HA 4.522 4.522 4.573 -0.051 RESID 26 (E): CA 54.120 54.120 53.431 0.689 RESID 26 (E): CB 28.899 28.899 29.895 -0.996 RESID 26 (E): H 8.718 8.718 8.414 0.304 RESID 27 (P): HA 4.729 4.729 4.581 0.148 RESID 27 (P): C 176.126 176.126 176.095 0.031 RESID 27 (P): CA 62.351 62.351 62.806 -0.455 RESID 27 (P): CB 33.519 33.519 31.807 1.712 RESID 28 (I): N 118.646 118.646 124.849 -6.203 RESID 28 (I): HA 4.474 4.474 4.169 0.305 RESID 28 (I): C 175.181 175.181 174.464 0.717 RESID 28 (I): CA 59.448 59.448 60.705 -1.257 RESID 28 (I): CB 40.626 40.626 40.049 0.577 RESID 28 (I): H 9.244 9.244 7.887 1.357 RESID 29 (E): N 120.763 120.763 126.804 -6.041 RESID 29 (E): HA 4.905 4.905 5.177 -0.272 RESID 29 (E): C 175.739 175.739 175.277 0.462 RESID 29 (E): CA 55.288 55.288 54.568 0.720 RESID 29 (E): CB 29.040 29.040 30.507 -1.467 RESID 29 (E): H 8.220 8.220 8.229 -0.009 RESID 30 (I): N 124.950 124.950 118.767 6.183 RESID 30 (I): HA 4.746 4.746 4.771 -0.025 RESID 30 (I): CA 55.714 55.714 57.461 -1.747 RESID 30 (I): CB 38.853 38.853 39.948 -1.095 RESID 30 (I): H 9.307 9.307 8.365 0.942 RESID 31 (P): HA 4.383 4.383 4.609 -0.226 RESID 31 (P): C 175.768 175.768 175.907 -0.139 RESID 31 (P): CA 62.782 62.782 63.020 -0.238 RESID 31 (P): CB 32.367 32.367 32.297 0.070 RESID 32 (S): N 114.522 114.522 116.504 -1.982 RESID 32 (S): HA 4.567 4.567 4.796 -0.229 RESID 32 (S): C 175.170 175.170 173.139 2.031 RESID 32 (S): CA 56.211 56.211 57.063 -0.852 RESID 32 (S): CB 65.701 65.701 66.178 -0.478 RESID 32 (S): H 7.835 7.835 8.110 -0.275 RESID 33 (E): N 118.001 118.001 120.662 -2.661 RESID 33 (E): HA 4.293 4.293 4.274 0.019 RESID 33 (E): C 178.843 178.843 178.356 0.487 RESID 33 (E): CB 30.593 30.593 30.872 -0.279 RESID 33 (E): H 9.229 9.229 8.311 0.918 RESID 34 (D): N 122.097 122.097 121.627 0.470 RESID 34 (D): HA 4.272 4.272 4.457 -0.185 RESID 34 (D): C 175.680 175.680 177.090 -1.410 RESID 34 (D): CA 56.962 56.962 56.822 0.140 RESID 34 (D): CB 40.086 40.086 40.477 -0.391 RESID 34 (D): H 9.067 9.067 8.902 0.165 RESID 35 (D): N 115.678 115.678 119.761 -4.083 RESID 35 (D): HA 4.495 4.495 4.481 0.014 RESID 35 (D): C 177.470 177.470 177.313 0.157 RESID 35 (D): CA 52.916 52.916 54.973 -2.057 RESID 35 (D): CB 39.813 39.813 40.431 -0.618 RESID 35 (D): H 7.701 7.701 8.411 -0.710 RESID 36 (G): N 107.781 107.781 107.115 0.666 RESID 36 (G): C 175.387 175.387 174.107 1.280 RESID 36 (G): CA 45.526 45.526 45.127 0.399 RESID 36 (G): H 8.211 8.211 7.692 0.519 RESID 37 (T): N 113.224 113.224 112.534 0.690 RESID 37 (T): HA 4.787 4.787 5.077 -0.290 RESID 37 (T): C 175.874 175.874 173.666 2.208 RESID 37 (T): CA 61.569 61.569 61.580 -0.011 RESID 37 (T): CB 71.292 71.292 71.200 0.092 RESID 37 (T): H 7.890 7.890 7.643 0.247 RESID 38 (V): N 117.698 117.698 119.457 -1.759 RESID 38 (V): HA 4.347 4.347 4.448 -0.101 RESID 38 (V): C 175.187 175.187 174.368 0.819 RESID 38 (V): CA 61.037 61.037 61.207 -0.170 RESID 38 (V): CB 35.474 35.474 35.557 -0.083 RESID 38 (V): H 8.382 8.382 8.693 -0.311 RESID 39 (L): N 126.182 126.182 126.863 -0.681 RESID 39 (L): HA 4.499 4.499 4.307 0.192 RESID 39 (L): C 178.655 178.655 177.943 0.712 RESID 39 (L): CA 54.994 54.994 55.276 -0.282 RESID 39 (L): CB 40.660 40.660 43.162 -2.502 RESID 39 (L): H 8.516 8.516 8.607 -0.091 RESID 40 (L): N 125.652 125.652 126.233 -0.581 RESID 40 (L): HA 3.973 3.973 4.088 -0.115 RESID 40 (L): C 178.620 178.620 178.183 0.437 RESID 40 (L): CA 58.256 58.256 57.491 0.765 RESID 40 (L): CB 40.998 40.998 41.350 -0.352 RESID 40 (L): H 8.666 8.666 8.861 -0.195 RESID 41 (S): N 112.797 112.797 112.456 0.341 RESID 41 (S): HA 4.359 4.359 4.271 0.088 RESID 41 (S): C 176.760 176.760 175.792 0.968 RESID 41 (S): CA 60.390 60.390 61.302 -0.912 RESID 41 (S): CB 62.032 62.032 62.780 -0.748 RESID 41 (S): H 8.758 8.758 8.414 0.344 RESID 42 (T): N 121.066 121.066 117.485 3.581 RESID 42 (T): HA 3.993 3.993 4.161 -0.168 RESID 42 (T): C 176.226 176.226 175.570 0.656 RESID 42 (T): CA 65.206 65.206 65.339 -0.133 RESID 42 (T): CB 67.912 67.912 69.183 -1.272 RESID 42 (T): H 7.461 7.461 7.456 0.005 RESID 43 (V): N 120.996 120.996 122.101 -1.105 RESID 43 (V): HA 3.594 3.594 3.778 -0.184 RESID 43 (V): C 178.796 178.796 177.533 1.263 RESID 43 (V): CA 66.808 66.808 66.846 -0.038 RESID 43 (V): CB 31.840 31.840 32.021 -0.181 RESID 43 (V): H 7.288 7.288 7.339 -0.051 RESID 44 (T): N 113.305 113.305 113.058 0.247 RESID 44 (T): HA 4.202 4.202 4.282 -0.080 RESID 44 (T): C 176.337 176.337 175.620 0.717 RESID 44 (T): CA 64.358 64.358 64.586 -0.228 RESID 44 (T): CB 68.969 68.969 68.327 0.642 RESID 44 (T): H 9.189 9.189 7.859 1.330 RESID 45 (A): N 121.618 121.618 123.403 -1.785 RESID 45 (A): HA 4.049 4.049 4.126 -0.077 RESID 45 (A): C 178.685 178.685 178.675 0.010 RESID 45 (A): CA 54.626 54.626 54.412 0.214 RESID 45 (A): CB 18.277 18.277 18.688 -0.411 RESID 45 (A): H 7.274 7.274 7.964 -0.690 RESID 46 (Q): N 112.595 112.595 114.299 -1.704 RESID 46 (Q): HA 4.130 4.130 4.209 -0.079 RESID 46 (Q): C 174.823 174.823 175.090 -0.267 RESID 46 (Q): CA 55.250 55.250 55.123 0.127 RESID 46 (Q): CB 29.920 29.920 30.610 -0.690 RESID 46 (Q): H 6.860 6.860 7.458 -0.598 RESID 47 (F): N 118.197 118.197 117.798 0.399 RESID 47 (F): HA 4.965 4.965 4.983 -0.018 RESID 47 (F): CA 54.741 54.741 54.184 0.557 RESID 47 (F): CB 39.614 39.614 39.217 0.397 RESID 47 (F): H 8.344 8.344 7.708 0.636 RESID 48 (P): HA 4.440 4.440 4.495 -0.055 RESID 48 (P): C 178.626 178.626 177.384 1.242 RESID 48 (P): CA 64.340 64.340 63.651 0.689 RESID 48 (P): CB 31.446 31.446 31.864 -0.419 RESID 49 (G): N 111.697 111.697 110.823 0.874 RESID 49 (G): C 174.307 174.307 174.253 0.054 RESID 49 (G): CA 44.761 44.761 44.841 -0.080 RESID 49 (G): H 8.849 8.849 8.644 0.205 RESID 50 (A): N 122.602 122.602 123.445 -0.843 RESID 50 (A): HA 3.828 3.828 4.584 -0.756 RESID 50 (A): C 177.534 177.534 176.721 0.813 RESID 50 (A): CA 53.406 53.406 52.434 0.972 RESID 50 (A): CB 20.390 20.390 18.056 2.334 RESID 50 (A): H 8.032 8.032 7.638 0.394 RESID 51 (C): N 114.410 114.410 124.037 -9.627 RESID 51 (C): HA 4.545 4.545 4.519 0.026 RESID 51 (C): C 174.248 174.248 175.065 -0.817 RESID 51 (C): CA 57.407 57.407 59.894 -2.487 RESID 51 (C): CB 29.813 29.813 29.515 0.298 RESID 51 (C): H 9.094 9.094 8.373 0.721 RESID 52 (G): N 106.620 106.620 108.300 -1.680 RESID 52 (G): C 170.769 170.769 172.225 -1.456 RESID 52 (G): CA 44.961 44.961 44.554 0.407 RESID 52 (G): H 7.467 7.467 8.552 -1.085 RESID 53 (L): N 117.961 117.961 123.768 -5.807 RESID 53 (L): HA 5.345 5.345 5.238 0.107 RESID 53 (L): C 175.563 175.563 176.540 -0.977 RESID 53 (L): CA 53.652 53.652 52.417 1.235 RESID 53 (L): CB 48.585 48.585 43.617 4.968 RESID 53 (L): H 8.900 8.900 8.484 0.416 RESID 54 (R): N 119.739 119.739 121.296 -1.557 RESID 54 (R): HA 5.611 5.611 4.639 0.972 RESID 54 (R): C 173.638 173.638 174.808 -1.170 RESID 54 (R): CA 54.447 54.447 54.228 0.219 RESID 54 (R): CB 34.538 34.538 34.206 0.332 RESID 54 (R): H 9.493 9.493 8.118 1.375 RESID 55 (Y): N 115.879 115.879 118.661 -2.782 RESID 55 (Y): HA 4.788 4.788 4.743 0.045 RESID 55 (Y): C 172.417 172.417 175.105 -2.688 RESID 55 (Y): CA 55.993 55.993 57.843 -1.850 RESID 55 (Y): CB 41.100 41.100 39.957 1.143 RESID 55 (Y): H 8.972 8.972 8.189 0.783 RESID 56 (R): N 121.380 121.380 124.569 -3.189 RESID 56 (R): HA 4.283 4.283 4.766 -0.483 RESID 56 (R): C 175.598 175.598 174.128 1.470 RESID 56 (R): CA 55.168 55.168 54.686 0.482 RESID 56 (R): CB 30.753 30.753 32.381 -1.628 RESID 56 (R): H 8.883 8.883 8.259 0.624 RESID 57 (N): N 127.980 127.980 125.338 2.642 RESID 57 (N): HA 4.808 4.808 5.214 -0.406 RESID 57 (N): CA 51.255 51.255 50.141 1.114 RESID 57 (N): CB 39.741 39.741 41.253 -1.512 RESID 57 (N): H 8.428 8.428 8.821 -0.393 RESID 58 (P): HA 4.293 4.293 4.462 -0.169 RESID 58 (P): C 177.241 177.241 176.890 0.351 RESID 58 (P): CA 64.592 64.592 64.530 0.062 RESID 58 (P): CB 32.288 32.288 32.102 0.185 RESID 59 (V): N 117.104 117.104 111.251 5.853 RESID 59 (V): HA 3.909 3.909 4.141 -0.232 RESID 59 (V): C 177.077 177.077 176.762 0.315 RESID 59 (V): CA 64.722 64.722 64.032 0.689 RESID 59 (V): CB 31.961 31.961 31.440 0.521 RESID 59 (V): H 7.965 7.965 7.828 0.137 RESID 60 (S): N 113.119 113.119 114.949 -1.830 RESID 60 (S): HA 4.427 4.427 4.492 -0.065 RESID 60 (S): C 175.252 175.252 174.510 0.742 RESID 60 (S): CA 58.314 58.314 58.714 -0.400 RESID 60 (S): CB 65.134 65.134 64.055 1.079 RESID 60 (S): H 7.691 7.691 7.393 0.298 RESID 61 (Q): N 115.138 115.138 116.948 -1.810 RESID 61 (Q): HA 3.860 3.860 4.011 -0.151 RESID 61 (Q): C 174.882 174.882 175.261 -0.379 RESID 61 (Q): CA 57.336 57.336 57.205 0.131 RESID 61 (Q): CB 26.000 26.000 26.354 -0.354 RESID 61 (Q): H 8.309 8.309 8.062 0.247 RESID 62 (C): N 116.568 116.568 117.118 -0.550 RESID 62 (C): HA 4.532 4.532 4.623 -0.091 RESID 62 (C): C 174.242 174.242 173.278 0.964 RESID 62 (C): CA 58.084 58.084 57.108 0.976 RESID 62 (C): CB 29.256 29.256 29.407 -0.151 RESID 62 (C): H 7.664 7.664 7.703 -0.039 RESID 63 (M): N 122.627 122.627 121.242 1.385 RESID 63 (M): HA 4.095 4.095 4.736 -0.641 RESID 63 (M): C 176.437 176.437 174.882 1.555 RESID 63 (M): CA 54.992 54.992 55.285 -0.293 RESID 63 (M): CB 32.828 32.828 33.251 -0.423 RESID 63 (M): H 8.733 8.733 8.445 0.288 RESID 64 (R): N 124.300 124.300 122.794 1.506 RESID 64 (R): HA 4.467 4.467 5.075 -0.608 RESID 64 (R): C 174.618 174.618 175.353 -0.735 RESID 64 (R): CA 53.788 53.788 54.477 -0.689 RESID 64 (R): CB 33.535 33.535 33.733 -0.199 RESID 64 (R): H 8.995 8.995 8.760 0.235 RESID 65 (G): N 122.716 122.716 108.133 14.583 RESID 65 (G): C 174.589 174.589 173.465 1.124 RESID 65 (G): H 8.474 8.474 8.396 0.078 RESID 66 (V): N 124.050 124.050 122.246 1.804 RESID 66 (V): HA 4.195 4.195 3.601 0.594 RESID 66 (V): C 176.220 176.220 175.596 0.624 RESID 66 (V): CA 62.477 62.477 63.174 -0.697 RESID 66 (V): CB 32.677 32.677 32.135 0.542 RESID 66 (V): H 8.313 8.313 7.670 0.643 RESID 67 (R): N 131.490 131.490 128.987 2.503 RESID 67 (R): HA 4.048 4.048 4.453 -0.405 RESID 67 (R): C 173.497 173.497 174.366 -0.869 RESID 67 (R): CA 58.376 58.376 55.424 2.952 RESID 67 (R): CB 30.932 30.932 31.562 -0.630 RESID 67 (R): H 9.314 9.314 7.898 1.416 RESID 68 (L): N 130.230 130.230 126.567 3.663 RESID 68 (L): HA 5.204 5.204 4.623 0.581 RESID 68 (L): C 175.950 175.950 174.749 1.201 RESID 68 (L): CA 53.814 53.814 53.972 -0.159 RESID 68 (L): CB 44.093 44.093 44.023 0.070 RESID 68 (L): H 8.299 8.299 8.544 -0.245 RESID 69 (V): N 127.090 127.090 127.219 -0.129 RESID 69 (V): HA 4.327 4.327 4.391 -0.064 RESID 69 (V): C 176.155 176.155 175.207 0.948 RESID 69 (V): CA 61.354 61.354 61.551 -0.197 RESID 69 (V): CB 35.105 35.105 34.157 0.948 RESID 69 (V): H 9.044 9.044 8.292 0.752 RESID 70 (E): N 128.672 128.672 125.874 2.798 RESID 70 (E): HA 3.916 3.916 4.028 -0.112 RESID 70 (E): C 175.891 175.891 176.534 -0.643 RESID 70 (E): CA 56.830 56.830 57.214 -0.384 RESID 70 (E): CB 27.190 27.190 27.847 -0.657 RESID 70 (E): H 9.646 9.646 9.220 0.426 RESID 71 (G): N 117.967 117.967 102.199 15.768 RESID 71 (G): C 173.327 173.327 174.315 -0.988 RESID 71 (G): CA 46.048 46.048 45.312 0.737 RESID 71 (G): H 8.417 8.417 8.253 0.164 RESID 72 (I): N 123.402 123.402 124.054 -0.652 RESID 72 (I): HA 4.237 4.237 4.334 -0.097 RESID 72 (I): C 174.882 174.882 176.090 -1.208 RESID 72 (I): CA 61.428 61.428 61.897 -0.469 RESID 72 (I): CB 38.851 38.851 37.936 0.915 RESID 72 (I): H 8.124 8.124 7.758 0.366 RESID 73 (L): N 129.380 129.380 130.165 -0.785 RESID 73 (L): HA 5.199 5.199 4.878 0.321 RESID 73 (L): C 175.932 175.932 176.764 -0.832 RESID 73 (L): CA 54.245 54.245 54.051 0.194 RESID 73 (L): CB 41.882 41.882 40.390 1.492 RESID 73 (L): H 9.353 9.353 8.652 0.701 RESID 74 (H): N 120.040 120.040 126.551 -6.511 RESID 74 (H): HA 4.611 4.611 4.789 -0.178 RESID 74 (H): C 172.371 172.371 173.048 -0.677 RESID 74 (H): CA 53.825 53.825 54.427 -0.602 RESID 74 (H): CB 30.851 30.851 32.416 -1.565 RESID 74 (H): H 8.541 8.541 8.983 -0.442 RESID 75 (A): N 125.980 125.980 129.115 -3.135 RESID 75 (A): HA 1.749 1.749 3.962 -2.213 RESID 75 (A): CA 49.937 49.937 48.636 1.301 RESID 75 (A): CB 15.948 15.948 17.799 -1.851 RESID 75 (A): H 8.413 8.413 8.242 0.171 RESID 76 (P): HA 4.282 4.282 4.192 0.090 RESID 76 (P): C 176.185 176.185 176.109 0.076 RESID 76 (P): CA 62.281 62.281 61.714 0.567 RESID 76 (P): CB 32.272 32.272 32.286 -0.014 RESID 77 (D): N 122.297 122.297 117.107 5.190 RESID 77 (D): HA 4.090 4.090 4.431 -0.341 RESID 77 (D): C 176.977 176.977 176.816 0.161 RESID 77 (D): CA 57.504 57.504 55.509 1.995 RESID 77 (D): CB 39.910 39.910 40.316 -0.406 RESID 77 (D): H 8.454 8.454 8.337 0.117 RESID 78 (A): N 118.586 118.586 121.053 -2.467 RESID 78 (A): HA 4.249 4.249 4.332 -0.083 RESID 78 (A): C 177.458 177.458 177.573 -0.115 RESID 78 (A): CA 52.724 52.724 52.471 0.253 RESID 78 (A): CB 18.746 18.746 20.122 -1.377 RESID 78 (A): H 8.032 8.032 7.588 0.444 RESID 79 (G): N 107.830 107.830 105.657 2.173 RESID 79 (G): C 172.928 172.928 173.657 -0.729 RESID 79 (G): CA 43.341 43.341 44.256 -0.915 RESID 79 (G): H 7.902 7.902 7.295 0.607 RESID 80 (W): N 119.474 119.474 122.585 -3.111 RESID 80 (W): HA 4.535 4.535 4.725 -0.190 RESID 80 (W): C 180.190 180.190 177.170 3.020 RESID 80 (W): CA 58.670 58.670 58.307 0.363 RESID 80 (W): CB 31.086 31.086 30.367 0.719 RESID 80 (W): H 8.389 8.389 8.450 -0.061 RESID 81 (G): N 103.130 103.130 104.616 -1.486 RESID 81 (G): C 174.110 174.110 173.019 1.091 RESID 81 (G): CA 45.879 45.879 45.066 0.813 RESID 81 (G): H 8.519 8.519 8.593 -0.074 RESID 82 (N): N 120.652 120.652 119.339 1.313 RESID 82 (N): HA 5.076 5.076 5.432 -0.356 RESID 82 (N): C 175.211 175.211 175.106 0.105 RESID 82 (N): CA 51.985 51.985 52.291 -0.306 RESID 82 (N): CB 38.657 38.657 38.805 -0.148 RESID 82 (N): H 8.800 8.800 8.495 0.305 RESID 83 (L): N 118.129 118.129 116.505 1.624 RESID 83 (L): HA 4.129 4.129 4.916 -0.787 RESID 83 (L): C 174.442 174.442 176.184 -1.742 RESID 83 (L): CA 54.799 54.799 53.096 1.703 RESID 83 (L): CB 41.857 41.857 42.940 -1.083 RESID 83 (L): H 6.883 6.883 7.781 -0.898 RESID 84 (V): N 118.316 118.316 113.604 4.712 RESID 84 (V): HA 4.055 4.055 4.789 -0.734 RESID 84 (V): C 174.630 174.630 174.988 -0.358 RESID 84 (V): CA 62.443 62.443 60.647 1.796 RESID 84 (V): CB 31.958 31.958 32.376 -0.418 RESID 84 (V): H 7.835 7.835 7.797 0.038 RESID 85 (Y): N 128.110 128.110 124.027 4.083 RESID 85 (Y): HA 4.697 4.697 5.491 -0.794 RESID 85 (Y): C 174.313 174.313 174.393 -0.080 RESID 85 (Y): CA 58.121 58.121 54.655 3.466 RESID 85 (Y): CB 40.540 40.540 40.476 0.064 RESID 85 (Y): H 8.886 8.886 8.660 0.226 RESID 86 (V): N 122.593 122.593 124.400 -1.807 RESID 86 (V): HA 4.755 4.755 3.957 0.798 RESID 86 (V): C 176.531 176.531 175.917 0.614 RESID 86 (V): CA 59.999 59.999 61.103 -1.105 RESID 86 (V): CB 33.419 33.419 32.888 0.531 RESID 86 (V): H 9.473 9.473 7.987 1.486 RESID 87 (V): N 124.298 124.298 124.212 0.086 RESID 87 (V): HA 3.787 3.787 4.067 -0.280 RESID 87 (V): C 174.735 174.735 174.802 -0.067 RESID 87 (V): CA 63.726 63.726 61.933 1.793 RESID 87 (V): CB 32.723 32.723 31.667 1.056 RESID 87 (V): H 7.864 7.864 8.118 -0.254 RESID 88 (N): N 123.146 123.146 126.383 -3.237 RESID 88 (N): HA 4.774 4.774 4.803 -0.029 RESID 88 (N): C 172.900 172.900 172.935 -0.035 RESID 88 (N): CA 51.332 51.332 52.736 -1.404 RESID 88 (N): CB 40.773 40.773 41.824 -1.051 RESID 88 (N): H 7.786 7.786 8.144 -0.358 N HA C CA CB H RESID 4 (S): -1.642 -0.207 1.165 0.383 -0.655 0.190 RESID 5 (H): -0.318 -0.010 -0.336 -0.185 -0.639 0.054 RESID 6 (H): -6.153 -0.016 -0.828 -0.412 -0.999 -0.210 RESID 7 (H): -1.635 0.399 -0.759 -1.414 -1.425 0.016 RESID 8 (H): 3.804 -0.185 0.771 -0.717 -2.631 0.920 RESID 9 (H): -0.250 -0.288 -1.133 -0.723 -2.740 0.028 RESID 10 (H): 1.994 0.110 -1.727 -1.728 -1.200 -0.166 RESID 11 (G): 3.021 ----- -0.015 0.302 ----- 0.202 RESID 12 (S): -2.202 -0.335 -0.378 0.708 -0.117 -0.113 RESID 13 (M): -0.441 -0.156 -0.656 -0.455 -0.434 -0.099 RESID 14 (S): -1.577 -0.107 -0.538 ----- ----- 0.220 RESID 15 (E): -4.523 -0.268 -1.237 0.307 -1.837 -0.417 RESID 16 (Y): -0.635 0.238 -0.103 0.825 1.418 0.064 RESID 17 (I): -4.817 0.165 0.653 -0.470 0.847 0.983 RESID 18 (R): -6.097 -0.682 -0.025 1.355 0.137 0.239 RESID 19 (V): 1.461 -0.260 -0.697 1.216 0.284 0.715 RESID 20 (T): 4.221 0.121 -2.633 -2.153 0.341 0.643 RESID 21 (E): -0.429 0.399 -1.024 -1.796 -1.085 -0.117 RESID 22 (D): -1.808 -0.214 -1.893 0.286 0.487 0.170 RESID 23 (E): -0.038 -0.045 -0.667 0.560 0.020 0.504 RESID 24 (N): -1.620 0.040 -0.502 -0.054 0.508 0.289 RESID 25 (D): 0.161 0.189 0.390 -1.468 -1.231 0.404 RESID 26 (E): 4.973 -0.051 ----- 0.689 -0.996 0.304 RESID 27 (P): ----- 0.148 0.031 -0.455 1.712 ----- RESID 28 (I): -6.203 0.305 0.717 -1.257 0.577 1.357 RESID 29 (E): -6.041 -0.272 0.462 0.720 -1.467 -0.009 RESID 30 (I): 6.183 -0.025 ----- -1.747 -1.095 0.942 RESID 31 (P): ----- -0.226 -0.139 -0.238 0.070 ----- RESID 32 (S): -1.982 -0.229 2.031 -0.852 -0.478 -0.275 RESID 33 (E): -2.661 0.019 0.487 ----- -0.279 0.918 RESID 34 (D): 0.470 -0.185 -1.410 0.140 -0.391 0.165 RESID 35 (D): -4.083 0.014 0.157 -2.057 -0.618 -0.710 RESID 36 (G): 0.666 ----- 1.280 0.399 ----- 0.519 RESID 37 (T): 0.690 -0.290 2.208 -0.011 0.092 0.247 RESID 38 (V): -1.759 -0.101 0.819 -0.170 -0.083 -0.311 RESID 39 (L): -0.681 0.192 0.712 -0.282 -2.502 -0.091 RESID 40 (L): -0.581 -0.115 0.437 0.765 -0.352 -0.195 RESID 41 (S): 0.341 0.088 0.968 -0.912 -0.748 0.344 RESID 42 (T): 3.581 -0.168 0.656 -0.133 -1.272 0.005 RESID 43 (V): -1.105 -0.184 1.263 -0.038 -0.181 -0.051 RESID 44 (T): 0.247 -0.080 0.717 -0.228 0.642 1.330 RESID 45 (A): -1.785 -0.077 0.010 0.214 -0.411 -0.690 RESID 46 (Q): -1.704 -0.079 -0.267 0.127 -0.690 -0.598 RESID 47 (F): 0.399 -0.018 ----- 0.557 0.397 0.636 RESID 48 (P): ----- -0.055 1.242 0.689 -0.419 ----- RESID 49 (G): 0.874 ----- 0.054 -0.080 ----- 0.205 RESID 50 (A): -0.843 -0.756 0.813 0.972 2.334 0.394 RESID 51 (C): -9.627 0.026 -0.817 -2.487 0.298 0.721 RESID 52 (G): -1.680 ----- -1.456 0.407 ----- -1.085 RESID 53 (L): -5.807 0.107 -0.977 1.235 4.968 0.416 RESID 54 (R): -1.557 0.972 -1.170 0.219 0.332 1.375 RESID 55 (Y): -2.782 0.045 -2.688 -1.850 1.143 0.783 RESID 56 (R): -3.189 -0.483 1.470 0.482 -1.628 0.624 RESID 57 (N): 2.642 -0.406 ----- 1.114 -1.512 -0.393 RESID 58 (P): ----- -0.169 0.351 0.062 0.185 ----- RESID 59 (V): 5.853 -0.232 0.315 0.689 0.521 0.137 RESID 60 (S): -1.830 -0.065 0.742 -0.400 1.079 0.298 RESID 61 (Q): -1.810 -0.151 -0.379 0.131 -0.354 0.247 RESID 62 (C): -0.550 -0.091 0.964 0.976 -0.151 -0.039 RESID 63 (M): 1.385 -0.641 1.555 -0.293 -0.423 0.288 RESID 64 (R): 1.506 -0.608 -0.735 -0.689 -0.199 0.235 RESID 65 (G): 14.583 ----- 1.124 ----- ----- 0.078 RESID 66 (V): 1.804 0.594 0.624 -0.697 0.542 0.643 RESID 67 (R): 2.503 -0.405 -0.869 2.952 -0.630 1.416 RESID 68 (L): 3.663 0.581 1.201 -0.159 0.070 -0.245 RESID 69 (V): -0.129 -0.064 0.948 -0.197 0.948 0.752 RESID 70 (E): 2.798 -0.112 -0.643 -0.384 -0.657 0.426 RESID 71 (G): 15.768 ----- -0.988 0.737 ----- 0.164 RESID 72 (I): -0.652 -0.097 -1.208 -0.469 0.915 0.366 RESID 73 (L): -0.785 0.321 -0.832 0.194 1.492 0.701 RESID 74 (H): -6.511 -0.178 -0.677 -0.602 -1.565 -0.442 RESID 75 (A): -3.135 -2.213 ----- 1.301 -1.851 0.171 RESID 76 (P): ----- 0.090 0.076 0.567 -0.014 ----- RESID 77 (D): 5.190 -0.341 0.161 1.995 -0.406 0.117 RESID 78 (A): -2.467 -0.083 -0.115 0.253 -1.377 0.444 RESID 79 (G): 2.173 ----- -0.729 -0.915 ----- 0.607 RESID 80 (W): -3.111 -0.190 3.020 0.363 0.719 -0.061 RESID 81 (G): -1.486 ----- 1.091 0.813 ----- -0.074 RESID 82 (N): 1.313 -0.356 0.105 -0.306 -0.148 0.305 RESID 83 (L): 1.624 -0.787 -1.742 1.703 -1.083 -0.898 RESID 84 (V): 4.712 -0.734 -0.358 1.796 -0.418 0.038 RESID 85 (Y): 4.083 -0.794 -0.080 3.466 0.064 0.226 RESID 86 (V): -1.807 0.798 0.614 -1.105 0.531 1.486 RESID 87 (V): 0.086 -0.280 -0.067 1.793 1.056 -0.254 RESID 88 (N): -3.237 -0.029 -0.035 -1.404 -1.051 -0.358 DATA CS_STAT_INFO N RMS: 3.925 ppm Count: 80 Average Difference: 0.137 +/- 3.947 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 95 Average Difference: 0.082 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 81 Average Difference: 0.027 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 83 Average Difference: -0.029 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 76 Average Difference: 0.207 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 80 Average Difference: -0.227 +/- 0.515 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.443 -0.682 RESID 3 (G): CA 45.130 45.130 45.118 0.012 RESID 4 (S): N 115.011 115.011 117.581 -2.570 RESID 4 (S): HA 4.304 4.304 4.711 -0.407 RESID 4 (S): C 174.600 174.600 174.065 0.535 RESID 4 (S): CA 57.900 57.900 58.291 -0.390 RESID 4 (S): CB 63.800 63.800 65.017 -1.217 RESID 4 (S): H 8.185 8.185 8.494 -0.309 RESID 5 (H): N 120.326 120.326 122.373 -2.047 RESID 5 (H): HA 4.602 4.602 4.768 -0.166 RESID 5 (H): C 174.200 174.200 174.914 -0.714 RESID 5 (H): CA 55.268 55.268 55.578 -0.310 RESID 5 (H): CB 29.000 29.000 29.936 -0.936 RESID 5 (H): H 8.641 8.641 8.523 0.118 RESID 6 (H): N 119.478 119.478 116.828 2.650 RESID 6 (H): HA 4.627 4.627 4.153 0.474 RESID 6 (H): C 174.100 174.100 175.058 -0.958 RESID 6 (H): CA 55.268 55.268 55.514 -0.246 RESID 6 (H): CB 29.300 29.300 30.317 -1.017 RESID 6 (H): H 8.555 8.555 7.644 0.911 RESID 7 (H): N 120.507 120.507 117.864 2.643 RESID 7 (H): HA 4.581 4.581 4.469 0.112 RESID 7 (H): C 174.100 174.100 175.139 -1.039 RESID 7 (H): CA 55.268 55.268 56.747 -1.479 RESID 7 (H): CB 29.300 29.300 30.446 -1.146 RESID 7 (H): H 8.777 8.777 8.435 0.342 RESID 8 (H): N 120.616 120.616 116.836 3.780 RESID 8 (H): HA 4.600 4.600 4.370 0.230 RESID 8 (H): C 174.200 174.200 174.066 0.134 RESID 8 (H): CA 55.268 55.268 56.225 -0.957 RESID 8 (H): CB 29.300 29.300 30.391 -1.091 RESID 8 (H): H 8.777 8.777 8.184 0.593 RESID 9 (H): N 121.131 121.131 117.091 4.040 RESID 9 (H): HA 4.580 4.580 4.808 -0.228 RESID 9 (H): C 173.990 173.990 175.280 -1.290 RESID 9 (H): CA 55.000 55.000 55.744 -0.744 RESID 9 (H): CB 29.400 29.400 31.592 -2.192 RESID 9 (H): H 8.785 8.785 8.409 0.376 RESID 10 (H): N 121.437 121.437 121.519 -0.082 RESID 10 (H): HA 4.594 4.594 4.535 0.059 RESID 10 (H): C 174.577 174.577 175.190 -0.613 RESID 10 (H): CA 55.268 55.268 56.453 -1.185 RESID 10 (H): CB 28.900 28.900 30.244 -1.344 RESID 10 (H): H 8.769 8.769 8.811 -0.042 RESID 11 (G): N 111.579 111.579 107.022 4.557 RESID 11 (G): C 174.184 174.184 173.012 1.172 RESID 11 (G): CA 45.340 45.340 44.103 1.237 RESID 11 (G): H 8.559 8.559 7.861 0.698 RESID 12 (S): N 115.987 115.987 115.946 0.041 RESID 12 (S): HA 4.407 4.407 4.625 -0.218 RESID 12 (S): C 174.817 174.817 174.634 0.183 RESID 12 (S): CA 58.529 58.529 58.273 0.256 RESID 12 (S): CB 63.780 63.780 63.455 0.325 RESID 12 (S): H 8.353 8.353 8.430 -0.077 RESID 13 (M): N 121.805 121.805 126.619 -4.814 RESID 13 (M): HA 4.521 4.521 4.559 -0.038 RESID 13 (M): C 176.003 176.003 175.591 0.412 RESID 13 (M): CA 55.503 55.503 55.682 -0.180 RESID 13 (M): CB 32.843 32.843 33.435 -0.592 RESID 13 (M): H 8.432 8.432 8.800 -0.368 RESID 14 (S): N 116.515 116.515 114.130 2.385 RESID 14 (S): HA 4.265 4.265 4.458 -0.193 RESID 14 (S): C 174.055 174.055 174.221 -0.166 RESID 14 (S): H 8.205 8.205 7.687 0.518 RESID 15 (E): N 122.455 122.455 121.529 0.926 RESID 15 (E): HA 4.235 4.235 4.551 -0.316 RESID 15 (E): C 174.900 174.900 175.965 -1.065 RESID 15 (E): CA 55.628 55.628 55.175 0.453 RESID 15 (E): CB 30.225 30.225 32.011 -1.786 RESID 15 (E): H 8.292 8.292 8.827 -0.535 RESID 16 (Y): N 118.896 118.896 117.089 1.807 RESID 16 (Y): HA 5.061 5.061 5.100 -0.039 RESID 16 (Y): C 174.935 174.935 174.363 0.572 RESID 16 (Y): CA 56.712 56.712 55.846 0.867 RESID 16 (Y): CB 41.507 41.507 41.593 -0.085 RESID 16 (Y): H 7.955 7.955 8.038 -0.083 RESID 17 (I): N 115.711 115.711 121.481 -5.770 RESID 17 (I): HA 4.549 4.549 4.354 0.195 RESID 17 (I): C 174.747 174.747 173.955 0.792 RESID 17 (I): CA 59.442 59.442 59.763 -0.321 RESID 17 (I): CB 40.859 40.859 40.100 0.759 RESID 17 (I): H 8.890 8.890 7.980 0.910 RESID 18 (R): N 123.175 123.175 129.134 -5.959 RESID 18 (R): HA 4.880 4.880 5.433 -0.553 RESID 18 (R): C 174.988 174.988 175.243 -0.255 RESID 18 (R): CA 55.844 55.844 54.633 1.211 RESID 18 (R): CB 31.730 31.730 31.438 0.292 RESID 18 (R): H 8.636 8.636 8.375 0.261 RESID 19 (V): N 122.554 122.554 119.382 3.172 RESID 19 (V): HA 5.464 5.464 5.607 -0.143 RESID 19 (V): C 173.984 173.984 174.561 -0.577 RESID 19 (V): CA 59.894 59.894 59.807 0.087 RESID 19 (V): CB 35.709 35.709 36.103 -0.394 RESID 19 (V): H 8.916 8.916 8.382 0.534 RESID 20 (T): N 118.638 118.638 114.526 4.112 RESID 20 (T): HA 5.081 5.081 4.885 0.196 RESID 20 (T): C 172.312 172.312 174.276 -1.964 RESID 20 (T): CA 57.731 57.731 59.792 -2.061 RESID 20 (T): CB 71.835 71.835 71.344 0.491 RESID 20 (T): H 8.794 8.794 8.153 0.641 RESID 21 (E): N 124.307 124.307 124.563 -0.256 RESID 21 (E): HA 4.174 4.174 3.545 0.629 RESID 21 (E): C 175.258 175.258 176.195 -0.937 RESID 21 (E): CA 56.900 56.900 58.926 -2.026 RESID 21 (E): CB 28.952 28.952 30.244 -1.292 RESID 21 (E): H 8.792 8.792 8.873 -0.081 RESID 22 (D): N 117.282 117.282 118.320 -1.038 RESID 22 (D): HA 4.604 4.604 4.759 -0.155 RESID 22 (D): C 175.387 175.387 177.165 -1.778 RESID 22 (D): CA 53.465 53.465 53.283 0.182 RESID 22 (D): CB 42.875 42.875 42.574 0.301 RESID 22 (D): H 7.932 7.932 7.618 0.314 RESID 23 (E): N 123.785 123.785 123.502 0.283 RESID 23 (E): HA 3.938 3.938 3.925 0.013 RESID 23 (E): C 176.062 176.062 176.603 -0.541 RESID 23 (E): CA 59.442 59.442 58.811 0.631 RESID 23 (E): CB 29.436 29.436 29.332 0.104 RESID 23 (E): H 9.232 9.232 8.832 0.400 RESID 24 (N): N 115.807 115.807 115.386 0.421 RESID 24 (N): HA 4.688 4.688 4.566 0.122 RESID 24 (N): C 174.636 174.636 175.666 -1.030 RESID 24 (N): CA 53.898 53.898 53.971 -0.073 RESID 24 (N): CB 38.903 38.903 38.069 0.834 RESID 24 (N): H 8.694 8.694 8.371 0.323 RESID 25 (D): N 119.629 119.629 120.305 -0.676 RESID 25 (D): HA 4.955 4.955 4.672 0.283 RESID 25 (D): C 175.269 175.269 174.771 0.498 RESID 25 (D): CA 52.190 52.190 53.640 -1.450 RESID 25 (D): CB 40.792 40.792 42.717 -1.925 RESID 25 (D): H 7.987 7.987 7.519 0.468 RESID 26 (E): N 123.692 123.692 118.362 5.330 RESID 26 (E): HA 4.522 4.522 4.644 -0.122 RESID 26 (E): CA 54.120 54.120 53.949 0.171 RESID 26 (E): CB 28.899 28.899 31.088 -2.189 RESID 26 (E): H 8.718 8.718 8.448 0.270 RESID 27 (P): HA 4.729 4.729 4.476 0.253 RESID 27 (P): C 176.126 176.126 175.796 0.330 RESID 27 (P): CA 62.351 62.351 63.064 -0.713 RESID 27 (P): CB 33.519 33.519 31.735 1.784 RESID 28 (I): N 118.646 118.646 124.872 -6.226 RESID 28 (I): HA 4.474 4.474 4.199 0.275 RESID 28 (I): C 175.181 175.181 174.750 0.431 RESID 28 (I): CA 59.448 59.448 60.498 -1.050 RESID 28 (I): CB 40.626 40.626 40.269 0.357 RESID 28 (I): H 9.244 9.244 8.063 1.181 RESID 29 (E): N 120.763 120.763 126.664 -5.901 RESID 29 (E): HA 4.905 4.905 5.326 -0.421 RESID 29 (E): C 175.739 175.739 175.319 0.420 RESID 29 (E): CA 55.288 55.288 54.173 1.115 RESID 29 (E): CB 29.040 29.040 30.995 -1.955 RESID 29 (E): H 8.220 8.220 8.239 -0.019 RESID 30 (I): N 124.950 124.950 118.483 6.467 RESID 30 (I): HA 4.746 4.746 4.727 0.019 RESID 30 (I): CA 55.714 55.714 57.439 -1.725 RESID 30 (I): CB 38.853 38.853 39.436 -0.583 RESID 30 (I): H 9.307 9.307 8.376 0.931 RESID 31 (P): HA 4.383 4.383 4.572 -0.189 RESID 31 (P): C 175.768 175.768 176.339 -0.571 RESID 31 (P): CA 62.782 62.782 62.906 -0.123 RESID 31 (P): CB 32.367 32.367 31.767 0.600 RESID 32 (S): N 114.522 114.522 118.406 -3.884 RESID 32 (S): HA 4.567 4.567 4.693 -0.126 RESID 32 (S): C 175.170 175.170 173.949 1.221 RESID 32 (S): CA 56.211 56.211 56.245 -0.034 RESID 32 (S): CB 65.701 65.701 66.144 -0.443 RESID 32 (S): H 7.835 7.835 8.130 -0.295 RESID 33 (E): N 118.001 118.001 121.360 -3.359 RESID 33 (E): HA 4.293 4.293 4.181 0.112 RESID 33 (E): C 178.843 178.843 178.000 0.843 RESID 33 (E): CB 30.593 30.593 30.627 -0.034 RESID 33 (E): H 9.229 9.229 8.322 0.907 RESID 34 (D): N 122.097 122.097 120.525 1.572 RESID 34 (D): HA 4.272 4.272 4.401 -0.129 RESID 34 (D): C 175.680 175.680 177.269 -1.589 RESID 34 (D): CA 56.962 56.962 56.634 0.328 RESID 34 (D): CB 40.086 40.086 40.511 -0.425 RESID 34 (D): H 9.067 9.067 8.919 0.148 RESID 35 (D): N 115.678 115.678 119.044 -3.366 RESID 35 (D): HA 4.495 4.495 4.505 -0.010 RESID 35 (D): C 177.470 177.470 177.166 0.304 RESID 35 (D): CA 52.916 52.916 55.331 -2.415 RESID 35 (D): CB 39.813 39.813 40.723 -0.910 RESID 35 (D): H 7.701 7.701 8.367 -0.666 RESID 36 (G): N 107.781 107.781 106.824 0.957 RESID 36 (G): C 175.387 175.387 173.960 1.427 RESID 36 (G): CA 45.526 45.526 45.208 0.318 RESID 36 (G): H 8.211 8.211 7.774 0.437 RESID 37 (T): N 113.224 113.224 111.136 2.088 RESID 37 (T): HA 4.787 4.787 4.983 -0.196 RESID 37 (T): C 175.874 175.874 173.630 2.244 RESID 37 (T): CA 61.569 61.569 60.020 1.549 RESID 37 (T): CB 71.292 71.292 72.005 -0.713 RESID 37 (T): H 7.890 7.890 7.633 0.257 RESID 38 (V): N 117.698 117.698 119.686 -1.988 RESID 38 (V): HA 4.347 4.347 4.375 -0.028 RESID 38 (V): C 175.187 175.187 174.576 0.611 RESID 38 (V): CA 61.037 61.037 60.880 0.157 RESID 38 (V): CB 35.474 35.474 35.268 0.206 RESID 38 (V): H 8.382 8.382 8.233 0.149 RESID 39 (L): N 126.182 126.182 127.166 -0.984 RESID 39 (L): HA 4.499 4.499 4.317 0.182 RESID 39 (L): C 178.655 178.655 177.790 0.865 RESID 39 (L): CA 54.994 54.994 55.480 -0.486 RESID 39 (L): CB 40.660 40.660 42.842 -2.182 RESID 39 (L): H 8.516 8.516 8.686 -0.170 RESID 40 (L): N 125.652 125.652 125.787 -0.135 RESID 40 (L): HA 3.973 3.973 4.100 -0.127 RESID 40 (L): C 178.620 178.620 179.031 -0.411 RESID 40 (L): CA 58.256 58.256 58.162 0.094 RESID 40 (L): CB 40.998 40.998 41.655 -0.657 RESID 40 (L): H 8.666 8.666 8.812 -0.146 RESID 41 (S): N 112.797 112.797 112.950 -0.153 RESID 41 (S): HA 4.359 4.359 4.222 0.137 RESID 41 (S): C 176.760 176.760 176.324 0.436 RESID 41 (S): CA 60.390 60.390 61.452 -1.062 RESID 41 (S): CB 62.032 62.032 62.926 -0.894 RESID 41 (S): H 8.758 8.758 8.345 0.413 RESID 42 (T): N 121.066 121.066 118.492 2.574 RESID 42 (T): HA 3.993 3.993 4.030 -0.037 RESID 42 (T): C 176.226 176.226 175.875 0.351 RESID 42 (T): CA 65.206 65.206 66.185 -0.979 RESID 42 (T): CB 67.912 67.912 68.609 -0.697 RESID 42 (T): H 7.461 7.461 7.480 -0.019 RESID 43 (V): N 120.996 120.996 120.671 0.325 RESID 43 (V): HA 3.594 3.594 3.738 -0.144 RESID 43 (V): C 178.796 178.796 177.525 1.271 RESID 43 (V): CA 66.808 66.808 66.153 0.655 RESID 43 (V): CB 31.840 31.840 31.451 0.389 RESID 43 (V): H 7.288 7.288 7.496 -0.208 RESID 44 (T): N 113.305 113.305 112.280 1.025 RESID 44 (T): HA 4.202 4.202 4.380 -0.178 RESID 44 (T): C 176.337 176.337 175.517 0.820 RESID 44 (T): CA 64.358 64.358 64.118 0.241 RESID 44 (T): CB 68.969 68.969 68.412 0.557 RESID 44 (T): H 9.189 9.189 7.685 1.504 RESID 45 (A): N 121.618 121.618 124.317 -2.699 RESID 45 (A): HA 4.049 4.049 3.994 0.055 RESID 45 (A): C 178.685 178.685 178.835 -0.150 RESID 45 (A): CA 54.626 54.626 54.384 0.242 RESID 45 (A): CB 18.277 18.277 18.746 -0.469 RESID 45 (A): H 7.274 7.274 7.199 0.075 RESID 46 (Q): N 112.595 112.595 113.108 -0.513 RESID 46 (Q): HA 4.130 4.130 4.318 -0.188 RESID 46 (Q): C 174.823 174.823 175.789 -0.966 RESID 46 (Q): CA 55.250 55.250 55.445 -0.195 RESID 46 (Q): CB 29.920 29.920 30.687 -0.767 RESID 46 (Q): H 6.860 6.860 7.623 -0.763 RESID 47 (F): N 118.197 118.197 119.101 -0.904 RESID 47 (F): HA 4.965 4.965 5.056 -0.091 RESID 47 (F): CA 54.741 54.741 53.698 1.043 RESID 47 (F): CB 39.614 39.614 38.623 0.991 RESID 47 (F): H 8.344 8.344 7.612 0.732 RESID 48 (P): HA 4.440 4.440 4.492 -0.052 RESID 48 (P): C 178.626 178.626 177.970 0.656 RESID 48 (P): CA 64.340 64.340 63.698 0.642 RESID 48 (P): CB 31.446 31.446 31.952 -0.506 RESID 49 (G): N 111.697 111.697 111.402 0.295 RESID 49 (G): C 174.307 174.307 174.167 0.140 RESID 49 (G): CA 44.761 44.761 44.970 -0.209 RESID 49 (G): H 8.849 8.849 8.818 0.031 RESID 50 (A): N 122.602 122.602 121.647 0.955 RESID 50 (A): HA 3.828 3.828 4.697 -0.869 RESID 50 (A): C 177.534 177.534 176.260 1.274 RESID 50 (A): CA 53.406 53.406 51.839 1.567 RESID 50 (A): CB 20.390 20.390 18.657 1.733 RESID 50 (A): H 8.032 8.032 7.600 0.432 RESID 51 (C): N 114.410 114.410 124.081 -9.671 RESID 51 (C): HA 4.545 4.545 4.599 -0.054 RESID 51 (C): C 174.248 174.248 175.285 -1.037 RESID 51 (C): CA 57.407 57.407 60.220 -2.813 RESID 51 (C): CB 29.813 29.813 29.591 0.222 RESID 51 (C): H 9.094 9.094 8.254 0.840 RESID 52 (G): N 106.620 106.620 108.099 -1.479 RESID 52 (G): C 170.769 170.769 171.997 -1.228 RESID 52 (G): CA 44.961 44.961 44.462 0.499 RESID 52 (G): H 7.467 7.467 8.110 -0.643 RESID 53 (L): N 117.961 117.961 122.794 -4.833 RESID 53 (L): HA 5.345 5.345 5.321 0.024 RESID 53 (L): C 175.563 175.563 176.674 -1.111 RESID 53 (L): CA 53.652 53.652 53.274 0.378 RESID 53 (L): CB 48.585 48.585 44.934 3.651 RESID 53 (L): H 8.900 8.900 8.335 0.565 RESID 54 (R): N 119.739 119.739 119.640 0.099 RESID 54 (R): HA 5.611 5.611 4.491 1.120 RESID 54 (R): C 173.638 173.638 174.700 -1.062 RESID 54 (R): CA 54.447 54.447 54.511 -0.064 RESID 54 (R): CB 34.538 34.538 33.500 1.038 RESID 54 (R): H 9.493 9.493 8.229 1.264 RESID 55 (Y): N 115.879 115.879 118.681 -2.802 RESID 55 (Y): HA 4.788 4.788 4.764 0.024 RESID 55 (Y): C 172.417 172.417 175.470 -3.053 RESID 55 (Y): CA 55.993 55.993 57.886 -1.893 RESID 55 (Y): CB 41.100 41.100 40.115 0.984 RESID 55 (Y): H 8.972 8.972 7.992 0.980 RESID 56 (R): N 121.380 121.380 125.125 -3.745 RESID 56 (R): HA 4.283 4.283 4.705 -0.422 RESID 56 (R): C 175.598 175.598 174.223 1.375 RESID 56 (R): CA 55.168 55.168 54.846 0.322 RESID 56 (R): CB 30.753 30.753 32.009 -1.256 RESID 56 (R): H 8.883 8.883 8.338 0.545 RESID 57 (N): N 127.980 127.980 125.344 2.636 RESID 57 (N): HA 4.808 4.808 5.227 -0.419 RESID 57 (N): CA 51.255 51.255 50.114 1.141 RESID 57 (N): CB 39.741 39.741 41.209 -1.468 RESID 57 (N): H 8.428 8.428 8.796 -0.368 RESID 58 (P): HA 4.293 4.293 4.537 -0.244 RESID 58 (P): C 177.241 177.241 177.162 0.079 RESID 58 (P): CA 64.592 64.592 64.519 0.073 RESID 58 (P): CB 32.288 32.288 31.981 0.307 RESID 59 (V): N 117.104 117.104 112.664 4.440 RESID 59 (V): HA 3.909 3.909 4.116 -0.207 RESID 59 (V): C 177.077 177.077 176.788 0.289 RESID 59 (V): CA 64.722 64.722 63.871 0.851 RESID 59 (V): CB 31.961 31.961 31.765 0.196 RESID 59 (V): H 7.965 7.965 7.982 -0.017 RESID 60 (S): N 113.119 113.119 114.844 -1.725 RESID 60 (S): HA 4.427 4.427 4.402 0.025 RESID 60 (S): C 175.252 175.252 174.274 0.978 RESID 60 (S): CA 58.314 58.314 59.198 -0.884 RESID 60 (S): CB 65.134 65.134 64.110 1.024 RESID 60 (S): H 7.691 7.691 7.406 0.285 RESID 61 (Q): N 115.138 115.138 116.886 -1.748 RESID 61 (Q): HA 3.860 3.860 3.973 -0.113 RESID 61 (Q): C 174.882 174.882 175.272 -0.390 RESID 61 (Q): CA 57.336 57.336 56.946 0.390 RESID 61 (Q): CB 26.000 26.000 26.621 -0.621 RESID 61 (Q): H 8.309 8.309 8.082 0.227 RESID 62 (C): N 116.568 116.568 117.210 -0.642 RESID 62 (C): HA 4.532 4.532 4.546 -0.014 RESID 62 (C): C 174.242 174.242 174.239 0.003 RESID 62 (C): CA 58.084 58.084 58.821 -0.737 RESID 62 (C): CB 29.256 29.256 29.857 -0.601 RESID 62 (C): H 7.664 7.664 8.271 -0.607 RESID 63 (M): N 122.627 122.627 119.440 3.187 RESID 63 (M): HA 4.095 4.095 4.648 -0.553 RESID 63 (M): C 176.437 176.437 175.242 1.195 RESID 63 (M): CA 54.992 54.992 54.779 0.213 RESID 63 (M): CB 32.828 32.828 32.614 0.214 RESID 63 (M): H 8.733 8.733 8.368 0.365 RESID 64 (R): N 124.300 124.300 118.858 5.442 RESID 64 (R): HA 4.467 4.467 4.654 -0.187 RESID 64 (R): C 174.618 174.618 175.249 -0.631 RESID 64 (R): CA 53.788 53.788 55.551 -1.763 RESID 64 (R): CB 33.535 33.535 31.303 2.232 RESID 64 (R): H 8.995 8.995 7.931 1.064 RESID 65 (G): N 122.716 122.716 105.605 17.111 RESID 65 (G): C 174.589 174.589 173.214 1.375 RESID 65 (G): H 8.474 8.474 8.186 0.288 RESID 66 (V): N 124.050 124.050 119.531 4.519 RESID 66 (V): HA 4.195 4.195 3.758 0.437 RESID 66 (V): C 176.220 176.220 175.674 0.546 RESID 66 (V): CA 62.477 62.477 62.390 0.087 RESID 66 (V): CB 32.677 32.677 31.817 0.860 RESID 66 (V): H 8.313 8.313 7.704 0.609 RESID 67 (R): N 131.490 131.490 127.928 3.562 RESID 67 (R): HA 4.048 4.048 4.566 -0.518 RESID 67 (R): C 173.497 173.497 174.378 -0.881 RESID 67 (R): CA 58.376 58.376 54.921 3.455 RESID 67 (R): CB 30.932 30.932 31.838 -0.906 RESID 67 (R): H 9.314 9.314 7.934 1.380 RESID 68 (L): N 130.230 130.230 126.805 3.425 RESID 68 (L): HA 5.204 5.204 4.598 0.606 RESID 68 (L): C 175.950 175.950 174.846 1.104 RESID 68 (L): CA 53.814 53.814 53.992 -0.178 RESID 68 (L): CB 44.093 44.093 43.433 0.660 RESID 68 (L): H 8.299 8.299 8.592 -0.293 RESID 69 (V): N 127.090 127.090 127.063 0.027 RESID 69 (V): HA 4.327 4.327 4.421 -0.094 RESID 69 (V): C 176.155 176.155 175.211 0.944 RESID 69 (V): CA 61.354 61.354 60.960 0.394 RESID 69 (V): CB 35.105 35.105 34.305 0.800 RESID 69 (V): H 9.044 9.044 8.416 0.628 RESID 70 (E): N 128.672 128.672 125.958 2.714 RESID 70 (E): HA 3.916 3.916 3.997 -0.081 RESID 70 (E): C 175.891 175.891 176.508 -0.617 RESID 70 (E): CA 56.830 56.830 57.384 -0.554 RESID 70 (E): CB 27.190 27.190 27.815 -0.625 RESID 70 (E): H 9.646 9.646 9.242 0.404 RESID 71 (G): N 117.967 117.967 102.390 15.577 RESID 71 (G): C 173.327 173.327 173.854 -0.527 RESID 71 (G): CA 46.048 46.048 45.383 0.665 RESID 71 (G): H 8.417 8.417 8.247 0.170 RESID 72 (I): N 123.402 123.402 123.727 -0.325 RESID 72 (I): HA 4.237 4.237 4.370 -0.133 RESID 72 (I): C 174.882 174.882 176.088 -1.206 RESID 72 (I): CA 61.428 61.428 61.889 -0.461 RESID 72 (I): CB 38.851 38.851 38.010 0.841 RESID 72 (I): H 8.124 8.124 7.737 0.387 RESID 73 (L): N 129.380 129.380 130.332 -0.952 RESID 73 (L): HA 5.199 5.199 4.843 0.356 RESID 73 (L): C 175.932 175.932 177.166 -1.234 RESID 73 (L): CA 54.245 54.245 53.903 0.342 RESID 73 (L): CB 41.882 41.882 39.542 2.340 RESID 73 (L): H 9.353 9.353 8.510 0.843 RESID 74 (H): N 120.040 120.040 127.048 -7.008 RESID 74 (H): HA 4.611 4.611 4.572 0.039 RESID 74 (H): C 172.371 172.371 173.240 -0.869 RESID 74 (H): CA 53.825 53.825 55.476 -1.651 RESID 74 (H): CB 30.851 30.851 32.138 -1.287 RESID 74 (H): H 8.541 8.541 8.618 -0.077 RESID 75 (A): N 125.980 125.980 127.872 -1.892 RESID 75 (A): HA 1.749 1.749 4.024 -2.275 RESID 75 (A): CA 49.937 49.937 48.371 1.566 RESID 75 (A): CB 15.948 15.948 18.426 -2.478 RESID 75 (A): H 8.413 8.413 7.961 0.452 RESID 76 (P): HA 4.282 4.282 4.226 0.056 RESID 76 (P): C 176.185 176.185 176.245 -0.060 RESID 76 (P): CA 62.281 62.281 61.800 0.481 RESID 76 (P): CB 32.272 32.272 32.215 0.057 RESID 77 (D): N 122.297 122.297 115.783 6.514 RESID 77 (D): HA 4.090 4.090 4.368 -0.278 RESID 77 (D): C 176.977 176.977 176.206 0.771 RESID 77 (D): CA 57.504 57.504 55.490 2.014 RESID 77 (D): CB 39.910 39.910 40.179 -0.269 RESID 77 (D): H 8.454 8.454 8.347 0.107 RESID 78 (A): N 118.586 118.586 121.538 -2.952 RESID 78 (A): HA 4.249 4.249 4.366 -0.117 RESID 78 (A): C 177.458 177.458 177.059 0.399 RESID 78 (A): CA 52.724 52.724 52.576 0.148 RESID 78 (A): CB 18.746 18.746 19.743 -0.997 RESID 78 (A): H 8.032 8.032 7.656 0.376 RESID 79 (G): N 107.830 107.830 105.008 2.822 RESID 79 (G): C 172.928 172.928 173.532 -0.604 RESID 79 (G): CA 43.341 43.341 44.189 -0.848 RESID 79 (G): H 7.902 7.902 7.270 0.632 RESID 80 (W): N 119.474 119.474 122.387 -2.913 RESID 80 (W): HA 4.535 4.535 4.717 -0.182 RESID 80 (W): C 180.190 180.190 177.062 3.128 RESID 80 (W): CA 58.670 58.670 58.023 0.647 RESID 80 (W): CB 31.086 31.086 30.423 0.663 RESID 80 (W): H 8.389 8.389 8.391 -0.002 RESID 81 (G): N 103.130 103.130 104.913 -1.783 RESID 81 (G): C 174.110 174.110 172.666 1.444 RESID 81 (G): CA 45.879 45.879 44.959 0.921 RESID 81 (G): H 8.519 8.519 8.563 -0.044 RESID 82 (N): N 120.652 120.652 117.118 3.534 RESID 82 (N): HA 5.076 5.076 5.442 -0.366 RESID 82 (N): C 175.211 175.211 175.388 -0.177 RESID 82 (N): CA 51.985 51.985 52.290 -0.305 RESID 82 (N): CB 38.657 38.657 38.985 -0.328 RESID 82 (N): H 8.800 8.800 8.612 0.188 RESID 83 (L): N 118.129 118.129 117.260 0.869 RESID 83 (L): HA 4.129 4.129 4.747 -0.618 RESID 83 (L): C 174.442 174.442 175.503 -1.061 RESID 83 (L): CA 54.799 54.799 54.092 0.707 RESID 83 (L): CB 41.857 41.857 42.684 -0.827 RESID 83 (L): H 6.883 6.883 7.665 -0.782 RESID 84 (V): N 118.316 118.316 117.906 0.410 RESID 84 (V): HA 4.055 4.055 4.362 -0.307 RESID 84 (V): C 174.630 174.630 175.001 -0.371 RESID 84 (V): CA 62.443 62.443 61.692 0.751 RESID 84 (V): CB 31.958 31.958 32.474 -0.516 RESID 84 (V): H 7.835 7.835 7.704 0.131 RESID 85 (Y): N 128.110 128.110 125.745 2.365 RESID 85 (Y): HA 4.697 4.697 5.343 -0.646 RESID 85 (Y): C 174.313 174.313 174.120 0.193 RESID 85 (Y): CA 58.121 58.121 54.781 3.340 RESID 85 (Y): CB 40.540 40.540 40.068 0.472 RESID 85 (Y): H 8.886 8.886 8.777 0.109 RESID 86 (V): N 122.593 122.593 123.880 -1.287 RESID 86 (V): HA 4.755 4.755 3.932 0.823 RESID 86 (V): C 176.531 176.531 176.094 0.437 RESID 86 (V): CA 59.999 59.999 60.971 -0.972 RESID 86 (V): CB 33.419 33.419 32.532 0.887 RESID 86 (V): H 9.473 9.473 7.812 1.661 RESID 87 (V): N 124.298 124.298 124.043 0.255 RESID 87 (V): HA 3.787 3.787 3.975 -0.188 RESID 87 (V): C 174.735 174.735 175.113 -0.378 RESID 87 (V): CA 63.726 63.726 62.791 0.935 RESID 87 (V): CB 32.723 32.723 32.223 0.500 RESID 87 (V): H 7.864 7.864 7.991 -0.127 RESID 88 (N): N 123.146 123.146 124.533 -1.387 RESID 88 (N): HA 4.774 4.774 4.769 0.005 RESID 88 (N): C 172.900 172.900 173.551 -0.651 RESID 88 (N): CA 51.332 51.332 52.317 -0.985 RESID 88 (N): CB 40.773 40.773 41.126 -0.353 RESID 88 (N): H 7.786 7.786 7.955 -0.169 N HA C CA CB H RESID 4 (S): -2.570 -0.407 0.535 -0.390 -1.217 -0.309 RESID 5 (H): -2.047 -0.166 -0.714 -0.310 -0.936 0.118 RESID 6 (H): 2.650 0.474 -0.958 -0.246 -1.017 0.911 RESID 7 (H): 2.643 0.112 -1.039 -1.479 -1.146 0.342 RESID 8 (H): 3.780 0.230 0.134 -0.957 -1.091 0.593 RESID 9 (H): 4.040 -0.228 -1.290 -0.744 -2.192 0.376 RESID 10 (H): -0.082 0.059 -0.613 -1.185 -1.344 -0.042 RESID 11 (G): 4.557 ----- 1.172 1.237 ----- 0.698 RESID 12 (S): 0.041 -0.218 0.183 0.256 0.325 -0.077 RESID 13 (M): -4.814 -0.038 0.412 -0.180 -0.592 -0.368 RESID 14 (S): 2.385 -0.193 -0.166 ----- ----- 0.518 RESID 15 (E): 0.926 -0.316 -1.065 0.453 -1.786 -0.535 RESID 16 (Y): 1.807 -0.039 0.572 0.867 -0.085 -0.083 RESID 17 (I): -5.770 0.195 0.792 -0.321 0.759 0.910 RESID 18 (R): -5.959 -0.553 -0.255 1.211 0.292 0.261 RESID 19 (V): 3.172 -0.143 -0.577 0.087 -0.394 0.534 RESID 20 (T): 4.112 0.196 -1.964 -2.061 0.491 0.641 RESID 21 (E): -0.256 0.629 -0.937 -2.026 -1.292 -0.081 RESID 22 (D): -1.038 -0.155 -1.778 0.182 0.301 0.314 RESID 23 (E): 0.283 0.013 -0.541 0.631 0.104 0.400 RESID 24 (N): 0.421 0.122 -1.030 -0.073 0.834 0.323 RESID 25 (D): -0.676 0.283 0.498 -1.450 -1.925 0.468 RESID 26 (E): 5.330 -0.122 ----- 0.171 -2.189 0.270 RESID 27 (P): ----- 0.253 0.330 -0.713 1.784 ----- RESID 28 (I): -6.226 0.275 0.431 -1.050 0.357 1.181 RESID 29 (E): -5.901 -0.421 0.420 1.115 -1.955 -0.019 RESID 30 (I): 6.467 0.019 ----- -1.725 -0.583 0.931 RESID 31 (P): ----- -0.189 -0.571 -0.123 0.600 ----- RESID 32 (S): -3.884 -0.126 1.221 -0.034 -0.443 -0.295 RESID 33 (E): -3.359 0.112 0.843 ----- -0.034 0.907 RESID 34 (D): 1.572 -0.129 -1.589 0.328 -0.425 0.148 RESID 35 (D): -3.366 -0.010 0.304 -2.415 -0.910 -0.666 RESID 36 (G): 0.957 ----- 1.427 0.318 ----- 0.437 RESID 37 (T): 2.088 -0.196 2.244 1.549 -0.713 0.257 RESID 38 (V): -1.988 -0.028 0.611 0.157 0.206 0.149 RESID 39 (L): -0.984 0.182 0.865 -0.486 -2.182 -0.170 RESID 40 (L): -0.135 -0.127 -0.411 0.094 -0.657 -0.146 RESID 41 (S): -0.153 0.137 0.436 -1.062 -0.894 0.413 RESID 42 (T): 2.574 -0.037 0.351 -0.979 -0.697 -0.019 RESID 43 (V): 0.325 -0.144 1.271 0.655 0.389 -0.208 RESID 44 (T): 1.025 -0.178 0.820 0.241 0.557 1.504 RESID 45 (A): -2.699 0.055 -0.150 0.242 -0.469 0.075 RESID 46 (Q): -0.513 -0.188 -0.966 -0.195 -0.767 -0.763 RESID 47 (F): -0.904 -0.091 ----- 1.043 0.991 0.732 RESID 48 (P): ----- -0.052 0.656 0.642 -0.506 ----- RESID 49 (G): 0.295 ----- 0.140 -0.209 ----- 0.031 RESID 50 (A): 0.955 -0.869 1.274 1.567 1.733 0.432 RESID 51 (C): -9.671 -0.054 -1.037 -2.813 0.222 0.840 RESID 52 (G): -1.479 ----- -1.228 0.499 ----- -0.643 RESID 53 (L): -4.833 0.024 -1.111 0.378 3.651 0.565 RESID 54 (R): 0.099 1.120 -1.062 -0.064 1.038 1.264 RESID 55 (Y): -2.802 0.024 -3.053 -1.893 0.984 0.980 RESID 56 (R): -3.745 -0.422 1.375 0.322 -1.256 0.545 RESID 57 (N): 2.636 -0.419 ----- 1.141 -1.468 -0.368 RESID 58 (P): ----- -0.244 0.079 0.073 0.307 ----- RESID 59 (V): 4.440 -0.207 0.289 0.851 0.196 -0.017 RESID 60 (S): -1.725 0.025 0.978 -0.884 1.024 0.285 RESID 61 (Q): -1.748 -0.113 -0.390 0.390 -0.621 0.227 RESID 62 (C): -0.642 -0.014 0.003 -0.737 -0.601 -0.607 RESID 63 (M): 3.187 -0.553 1.195 0.213 0.214 0.365 RESID 64 (R): 5.442 -0.187 -0.631 -1.763 2.232 1.064 RESID 65 (G): 17.111 ----- 1.375 ----- ----- 0.288 RESID 66 (V): 4.519 0.437 0.546 0.087 0.860 0.609 RESID 67 (R): 3.562 -0.518 -0.881 3.455 -0.906 1.380 RESID 68 (L): 3.425 0.606 1.104 -0.178 0.660 -0.293 RESID 69 (V): 0.027 -0.094 0.944 0.394 0.800 0.628 RESID 70 (E): 2.714 -0.081 -0.617 -0.554 -0.625 0.404 RESID 71 (G): 15.577 ----- -0.527 0.665 ----- 0.170 RESID 72 (I): -0.325 -0.133 -1.206 -0.461 0.841 0.387 RESID 73 (L): -0.952 0.356 -1.234 0.342 2.340 0.843 RESID 74 (H): -7.008 0.039 -0.869 -1.651 -1.287 -0.077 RESID 75 (A): -1.892 -2.275 ----- 1.566 -2.478 0.452 RESID 76 (P): ----- 0.056 -0.060 0.481 0.057 ----- RESID 77 (D): 6.514 -0.278 0.771 2.014 -0.269 0.107 RESID 78 (A): -2.952 -0.117 0.399 0.148 -0.997 0.376 RESID 79 (G): 2.822 ----- -0.604 -0.848 ----- 0.632 RESID 80 (W): -2.913 -0.182 3.128 0.647 0.663 -0.002 RESID 81 (G): -1.783 ----- 1.444 0.921 ----- -0.044 RESID 82 (N): 3.534 -0.366 -0.177 -0.305 -0.328 0.188 RESID 83 (L): 0.869 -0.618 -1.061 0.707 -0.827 -0.782 RESID 84 (V): 0.410 -0.307 -0.371 0.751 -0.516 0.131 RESID 85 (Y): 2.365 -0.646 0.193 3.340 0.472 0.109 RESID 86 (V): -1.287 0.823 0.437 -0.972 0.887 1.661 RESID 87 (V): 0.255 -0.188 -0.378 0.935 0.500 -0.127 RESID 88 (N): -1.387 0.005 -0.651 -0.985 -0.353 -0.169 DATA CS_STAT_INFO N RMS: 4.133 ppm Count: 80 Average Difference: -0.393 +/- 4.141 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 95 Average Difference: 0.050 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 81 Average Difference: 0.028 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 83 Average Difference: 0.014 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 76 Average Difference: 0.175 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 80 Average Difference: -0.281 +/- 0.513 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.280 -0.519 RESID 3 (G): CA 45.130 45.130 44.665 0.465 RESID 4 (S): N 115.011 115.011 118.612 -3.601 RESID 4 (S): HA 4.304 4.304 4.617 -0.313 RESID 4 (S): C 174.600 174.600 174.778 -0.178 RESID 4 (S): CA 57.900 57.900 58.583 -0.683 RESID 4 (S): CB 63.800 63.800 64.223 -0.423 RESID 4 (S): H 8.185 8.185 8.604 -0.419 RESID 5 (H): N 120.326 120.326 120.733 -0.407 RESID 5 (H): HA 4.602 4.602 4.730 -0.128 RESID 5 (H): C 174.200 174.200 174.929 -0.729 RESID 5 (H): CA 55.268 55.268 56.027 -0.759 RESID 5 (H): CB 29.000 29.000 29.735 -0.735 RESID 5 (H): H 8.641 8.641 8.698 -0.057 RESID 6 (H): N 119.478 119.478 119.998 -0.520 RESID 6 (H): HA 4.627 4.627 4.199 0.428 RESID 6 (H): C 174.100 174.100 174.544 -0.444 RESID 6 (H): CA 55.268 55.268 55.847 -0.579 RESID 6 (H): CB 29.300 29.300 30.191 -0.891 RESID 6 (H): H 8.555 8.555 7.453 1.102 RESID 7 (H): N 120.507 120.507 118.770 1.737 RESID 7 (H): HA 4.581 4.581 4.858 -0.277 RESID 7 (H): C 174.100 174.100 174.390 -0.290 RESID 7 (H): CA 55.268 55.268 54.873 0.395 RESID 7 (H): CB 29.300 29.300 31.030 -1.730 RESID 7 (H): H 8.777 8.777 7.997 0.780 RESID 8 (H): N 120.616 120.616 121.048 -0.432 RESID 8 (H): HA 4.600 4.600 4.700 -0.100 RESID 8 (H): C 174.200 174.200 175.068 -0.868 RESID 8 (H): CA 55.268 55.268 55.680 -0.412 RESID 8 (H): CB 29.300 29.300 30.759 -1.459 RESID 8 (H): H 8.777 8.777 8.856 -0.079 RESID 9 (H): N 121.131 121.131 122.347 -1.216 RESID 9 (H): HA 4.580 4.580 4.398 0.182 RESID 9 (H): C 173.990 173.990 174.369 -0.379 RESID 9 (H): CA 55.000 55.000 56.154 -1.155 RESID 9 (H): CB 29.400 29.400 30.255 -0.855 RESID 9 (H): H 8.785 8.785 8.058 0.727 RESID 10 (H): N 121.437 121.437 122.569 -1.132 RESID 10 (H): HA 4.594 4.594 4.542 0.052 RESID 10 (H): C 174.577 174.577 175.934 -1.357 RESID 10 (H): CA 55.268 55.268 55.365 -0.097 RESID 10 (H): CB 28.900 28.900 29.431 -0.531 RESID 10 (H): H 8.769 8.769 8.586 0.183 RESID 11 (G): N 111.579 111.579 113.635 -2.056 RESID 11 (G): C 174.184 174.184 172.938 1.246 RESID 11 (G): CA 45.340 45.340 45.540 -0.200 RESID 11 (G): H 8.559 8.559 8.685 -0.126 RESID 12 (S): N 115.987 115.987 115.991 -0.004 RESID 12 (S): HA 4.407 4.407 4.702 -0.295 RESID 12 (S): C 174.817 174.817 173.307 1.510 RESID 12 (S): CA 58.529 58.529 57.658 0.871 RESID 12 (S): CB 63.780 63.780 64.514 -0.734 RESID 12 (S): H 8.353 8.353 7.850 0.503 RESID 13 (M): N 121.805 121.805 122.075 -0.270 RESID 13 (M): HA 4.521 4.521 4.838 -0.317 RESID 13 (M): C 176.003 176.003 175.463 0.540 RESID 13 (M): CA 55.503 55.503 54.883 0.620 RESID 13 (M): CB 32.843 32.843 34.691 -1.848 RESID 13 (M): H 8.432 8.432 8.450 -0.018 RESID 14 (S): N 116.515 116.515 120.152 -3.637 RESID 14 (S): HA 4.265 4.265 4.518 -0.253 RESID 14 (S): C 174.055 174.055 174.672 -0.617 RESID 14 (S): H 8.205 8.205 8.521 -0.316 RESID 15 (E): N 122.455 122.455 127.442 -4.987 RESID 15 (E): HA 4.235 4.235 4.483 -0.248 RESID 15 (E): C 174.900 174.900 175.305 -0.405 RESID 15 (E): CA 55.628 55.628 55.928 -0.300 RESID 15 (E): CB 30.225 30.225 31.877 -1.652 RESID 15 (E): H 8.292 8.292 8.800 -0.508 RESID 16 (Y): N 118.896 118.896 117.791 1.105 RESID 16 (Y): HA 5.061 5.061 4.813 0.248 RESID 16 (Y): C 174.935 174.935 174.356 0.579 RESID 16 (Y): CA 56.712 56.712 56.294 0.418 RESID 16 (Y): CB 41.507 41.507 40.608 0.899 RESID 16 (Y): H 7.955 7.955 7.967 -0.012 RESID 17 (I): N 115.711 115.711 121.031 -5.320 RESID 17 (I): HA 4.549 4.549 4.358 0.191 RESID 17 (I): C 174.747 174.747 173.915 0.832 RESID 17 (I): CA 59.442 59.442 59.878 -0.436 RESID 17 (I): CB 40.859 40.859 40.223 0.636 RESID 17 (I): H 8.890 8.890 7.970 0.920 RESID 18 (R): N 123.175 123.175 129.163 -5.988 RESID 18 (R): HA 4.880 4.880 5.448 -0.568 RESID 18 (R): C 174.988 174.988 175.220 -0.232 RESID 18 (R): CA 55.844 55.844 54.636 1.208 RESID 18 (R): CB 31.730 31.730 31.474 0.256 RESID 18 (R): H 8.636 8.636 8.389 0.247 RESID 19 (V): N 122.554 122.554 120.159 2.395 RESID 19 (V): HA 5.464 5.464 5.642 -0.178 RESID 19 (V): C 173.984 173.984 174.597 -0.613 RESID 19 (V): CA 59.894 59.894 59.771 0.123 RESID 19 (V): CB 35.709 35.709 36.058 -0.349 RESID 19 (V): H 8.916 8.916 8.177 0.739 RESID 20 (T): N 118.638 118.638 114.176 4.462 RESID 20 (T): HA 5.081 5.081 4.915 0.166 RESID 20 (T): C 172.312 172.312 174.538 -2.226 RESID 20 (T): CA 57.731 57.731 59.686 -1.955 RESID 20 (T): CB 71.835 71.835 71.658 0.177 RESID 20 (T): H 8.794 8.794 8.150 0.644 RESID 21 (E): N 124.307 124.307 124.128 0.179 RESID 21 (E): HA 4.174 4.174 3.532 0.642 RESID 21 (E): C 175.258 175.258 176.060 -0.802 RESID 21 (E): CA 56.900 56.900 58.778 -1.878 RESID 21 (E): CB 28.952 28.952 30.218 -1.266 RESID 21 (E): H 8.792 8.792 8.847 -0.055 RESID 22 (D): N 117.282 117.282 118.846 -1.564 RESID 22 (D): HA 4.604 4.604 4.728 -0.124 RESID 22 (D): C 175.387 175.387 176.232 -0.845 RESID 22 (D): CA 53.465 53.465 53.312 0.153 RESID 22 (D): CB 42.875 42.875 43.480 -0.605 RESID 22 (D): H 7.932 7.932 7.573 0.359 RESID 23 (E): N 123.785 123.785 121.078 2.707 RESID 23 (E): HA 3.938 3.938 3.992 -0.054 RESID 23 (E): C 176.062 176.062 177.051 -0.989 RESID 23 (E): CA 59.442 59.442 58.697 0.745 RESID 23 (E): CB 29.436 29.436 29.587 -0.151 RESID 23 (E): H 9.232 9.232 8.633 0.599 RESID 24 (N): N 115.807 115.807 117.802 -1.995 RESID 24 (N): HA 4.688 4.688 4.639 0.049 RESID 24 (N): C 174.636 174.636 175.442 -0.806 RESID 24 (N): CA 53.898 53.898 54.521 -0.623 RESID 24 (N): CB 38.903 38.903 38.330 0.573 RESID 24 (N): H 8.694 8.694 8.316 0.378 RESID 25 (D): N 119.629 119.629 118.413 1.216 RESID 25 (D): HA 4.955 4.955 4.762 0.193 RESID 25 (D): C 175.269 175.269 175.276 -0.007 RESID 25 (D): CA 52.190 52.190 53.515 -1.325 RESID 25 (D): CB 40.792 40.792 42.451 -1.659 RESID 25 (D): H 7.987 7.987 7.965 0.022 RESID 26 (E): N 123.692 123.692 119.304 4.388 RESID 26 (E): HA 4.522 4.522 4.488 0.034 RESID 26 (E): CA 54.120 54.120 53.693 0.427 RESID 26 (E): CB 28.899 28.899 29.626 -0.727 RESID 26 (E): H 8.718 8.718 8.436 0.282 RESID 27 (P): HA 4.729 4.729 4.505 0.224 RESID 27 (P): C 176.126 176.126 175.871 0.255 RESID 27 (P): CA 62.351 62.351 62.774 -0.423 RESID 27 (P): CB 33.519 33.519 31.696 1.823 RESID 28 (I): N 118.646 118.646 125.393 -6.747 RESID 28 (I): HA 4.474 4.474 4.238 0.236 RESID 28 (I): C 175.181 175.181 174.855 0.326 RESID 28 (I): CA 59.448 59.448 59.863 -0.415 RESID 28 (I): CB 40.626 40.626 40.308 0.318 RESID 28 (I): H 9.244 9.244 7.955 1.289 RESID 29 (E): N 120.763 120.763 127.572 -6.809 RESID 29 (E): HA 4.905 4.905 5.082 -0.176 RESID 29 (E): C 175.739 175.739 175.611 0.128 RESID 29 (E): CA 55.288 55.288 54.779 0.509 RESID 29 (E): CB 29.040 29.040 29.969 -0.929 RESID 29 (E): H 8.220 8.220 8.265 -0.045 RESID 30 (I): N 124.950 124.950 119.360 5.590 RESID 30 (I): HA 4.746 4.746 4.772 -0.026 RESID 30 (I): CA 55.714 55.714 57.511 -1.797 RESID 30 (I): CB 38.853 38.853 39.544 -0.691 RESID 30 (I): H 9.307 9.307 8.403 0.904 RESID 31 (P): HA 4.383 4.383 4.622 -0.239 RESID 31 (P): C 175.768 175.768 176.150 -0.382 RESID 31 (P): CA 62.782 62.782 63.023 -0.241 RESID 31 (P): CB 32.367 32.367 32.265 0.102 RESID 32 (S): N 114.522 114.522 115.082 -0.560 RESID 32 (S): HA 4.567 4.567 4.691 -0.124 RESID 32 (S): C 175.170 175.170 173.818 1.352 RESID 32 (S): CA 56.211 56.211 56.412 -0.201 RESID 32 (S): CB 65.701 65.701 65.989 -0.288 RESID 32 (S): H 7.835 7.835 8.193 -0.358 RESID 33 (E): N 118.001 118.001 120.736 -2.735 RESID 33 (E): HA 4.293 4.293 4.145 0.148 RESID 33 (E): C 178.843 178.843 176.612 2.231 RESID 33 (E): CB 30.593 30.593 30.442 0.152 RESID 33 (E): H 9.229 9.229 8.364 0.865 RESID 34 (D): N 122.097 122.097 118.941 3.156 RESID 34 (D): HA 4.272 4.272 4.408 -0.136 RESID 34 (D): C 175.680 175.680 177.821 -2.141 RESID 34 (D): CA 56.962 56.962 56.984 -0.022 RESID 34 (D): CB 40.086 40.086 40.992 -0.906 RESID 34 (D): H 9.067 9.067 8.720 0.347 RESID 35 (D): N 115.678 115.678 116.671 -0.993 RESID 35 (D): HA 4.495 4.495 4.420 0.075 RESID 35 (D): C 177.470 177.470 177.098 0.372 RESID 35 (D): CA 52.916 52.916 55.254 -2.338 RESID 35 (D): CB 39.813 39.813 40.158 -0.345 RESID 35 (D): H 7.701 7.701 8.534 -0.833 RESID 36 (G): N 107.781 107.781 106.665 1.116 RESID 36 (G): C 175.387 175.387 174.629 0.758 RESID 36 (G): CA 45.526 45.526 44.884 0.642 RESID 36 (G): H 8.211 8.211 7.636 0.575 RESID 37 (T): N 113.224 113.224 115.048 -1.824 RESID 37 (T): HA 4.787 4.787 4.545 0.242 RESID 37 (T): C 175.874 175.874 173.973 1.901 RESID 37 (T): CA 61.569 61.569 62.775 -1.206 RESID 37 (T): CB 71.292 71.292 70.192 1.101 RESID 37 (T): H 7.890 7.890 8.354 -0.464 RESID 38 (V): N 117.698 117.698 119.762 -2.064 RESID 38 (V): HA 4.347 4.347 4.379 -0.032 RESID 38 (V): C 175.187 175.187 174.364 0.823 RESID 38 (V): CA 61.037 61.037 60.898 0.139 RESID 38 (V): CB 35.474 35.474 35.249 0.225 RESID 38 (V): H 8.382 8.382 8.007 0.375 RESID 39 (L): N 126.182 126.182 127.181 -0.999 RESID 39 (L): HA 4.499 4.499 4.288 0.211 RESID 39 (L): C 178.655 178.655 177.216 1.439 RESID 39 (L): CA 54.994 54.994 55.236 -0.242 RESID 39 (L): CB 40.660 40.660 43.386 -2.726 RESID 39 (L): H 8.516 8.516 8.653 -0.137 RESID 40 (L): N 125.652 125.652 125.994 -0.342 RESID 40 (L): HA 3.973 3.973 4.116 -0.143 RESID 40 (L): C 178.620 178.620 178.461 0.159 RESID 40 (L): CA 58.256 58.256 57.813 0.443 RESID 40 (L): CB 40.998 40.998 41.004 -0.006 RESID 40 (L): H 8.666 8.666 8.842 -0.176 RESID 41 (S): N 112.797 112.797 113.572 -0.775 RESID 41 (S): HA 4.359 4.359 4.254 0.105 RESID 41 (S): C 176.760 176.760 176.499 0.261 RESID 41 (S): CA 60.390 60.390 61.834 -1.444 RESID 41 (S): CB 62.032 62.032 62.883 -0.851 RESID 41 (S): H 8.758 8.758 8.279 0.479 RESID 42 (T): N 121.066 121.066 118.626 2.440 RESID 42 (T): HA 3.993 3.993 4.028 -0.035 RESID 42 (T): C 176.226 176.226 175.866 0.360 RESID 42 (T): CA 65.206 65.206 65.352 -0.146 RESID 42 (T): CB 67.912 67.912 68.384 -0.472 RESID 42 (T): H 7.461 7.461 7.477 -0.016 RESID 43 (V): N 120.996 120.996 120.557 0.439 RESID 43 (V): HA 3.594 3.594 3.723 -0.129 RESID 43 (V): C 178.796 178.796 177.413 1.383 RESID 43 (V): CA 66.808 66.808 66.115 0.693 RESID 43 (V): CB 31.840 31.840 31.472 0.368 RESID 43 (V): H 7.288 7.288 7.578 -0.290 RESID 44 (T): N 113.305 113.305 110.902 2.403 RESID 44 (T): HA 4.202 4.202 4.400 -0.198 RESID 44 (T): C 176.337 176.337 175.443 0.894 RESID 44 (T): CA 64.358 64.358 64.432 -0.074 RESID 44 (T): CB 68.969 68.969 68.841 0.128 RESID 44 (T): H 9.189 9.189 7.497 1.692 RESID 45 (A): N 121.618 121.618 123.818 -2.200 RESID 45 (A): HA 4.049 4.049 4.106 -0.057 RESID 45 (A): C 178.685 178.685 178.804 -0.119 RESID 45 (A): CA 54.626 54.626 54.452 0.174 RESID 45 (A): CB 18.277 18.277 18.850 -0.573 RESID 45 (A): H 7.274 7.274 7.295 -0.021 RESID 46 (Q): N 112.595 112.595 114.080 -1.485 RESID 46 (Q): HA 4.130 4.130 4.281 -0.151 RESID 46 (Q): C 174.823 174.823 175.627 -0.804 RESID 46 (Q): CA 55.250 55.250 55.807 -0.557 RESID 46 (Q): CB 29.920 29.920 30.609 -0.689 RESID 46 (Q): H 6.860 6.860 7.609 -0.749 RESID 47 (F): N 118.197 118.197 118.745 -0.548 RESID 47 (F): HA 4.965 4.965 5.106 -0.141 RESID 47 (F): CA 54.741 54.741 53.926 0.815 RESID 47 (F): CB 39.614 39.614 39.053 0.561 RESID 47 (F): H 8.344 8.344 7.620 0.724 RESID 48 (P): HA 4.440 4.440 4.514 -0.074 RESID 48 (P): C 178.626 178.626 177.720 0.906 RESID 48 (P): CA 64.340 64.340 63.585 0.755 RESID 48 (P): CB 31.446 31.446 32.316 -0.871 RESID 49 (G): N 111.697 111.697 110.431 1.266 RESID 49 (G): C 174.307 174.307 174.087 0.220 RESID 49 (G): CA 44.761 44.761 45.155 -0.394 RESID 49 (G): H 8.849 8.849 8.708 0.141 RESID 50 (A): N 122.602 122.602 121.652 0.950 RESID 50 (A): HA 3.828 3.828 4.580 -0.752 RESID 50 (A): C 177.534 177.534 175.934 1.600 RESID 50 (A): CA 53.406 53.406 51.924 1.482 RESID 50 (A): CB 20.390 20.390 18.840 1.550 RESID 50 (A): H 8.032 8.032 7.569 0.463 RESID 51 (C): N 114.410 114.410 123.521 -9.111 RESID 51 (C): HA 4.545 4.545 4.611 -0.066 RESID 51 (C): C 174.248 174.248 175.062 -0.814 RESID 51 (C): CA 57.407 57.407 59.663 -2.256 RESID 51 (C): CB 29.813 29.813 29.840 -0.027 RESID 51 (C): H 9.094 9.094 8.125 0.969 RESID 52 (G): N 106.620 106.620 107.859 -1.239 RESID 52 (G): C 170.769 170.769 171.903 -1.134 RESID 52 (G): CA 44.961 44.961 44.420 0.541 RESID 52 (G): H 7.467 7.467 8.259 -0.792 RESID 53 (L): N 117.961 117.961 122.021 -4.060 RESID 53 (L): HA 5.345 5.345 5.309 0.036 RESID 53 (L): C 175.563 175.563 176.109 -0.546 RESID 53 (L): CA 53.652 53.652 53.274 0.378 RESID 53 (L): CB 48.585 48.585 45.255 3.330 RESID 53 (L): H 8.900 8.900 8.356 0.544 RESID 54 (R): N 119.739 119.739 120.128 -0.389 RESID 54 (R): HA 5.611 5.611 4.495 1.116 RESID 54 (R): C 173.638 173.638 174.504 -0.866 RESID 54 (R): CA 54.447 54.447 54.507 -0.060 RESID 54 (R): CB 34.538 34.538 34.035 0.503 RESID 54 (R): H 9.493 9.493 8.193 1.300 RESID 55 (Y): N 115.879 115.879 118.525 -2.646 RESID 55 (Y): HA 4.788 4.788 4.765 0.023 RESID 55 (Y): C 172.417 172.417 174.574 -2.157 RESID 55 (Y): CA 55.993 55.993 57.799 -1.806 RESID 55 (Y): CB 41.100 41.100 40.262 0.838 RESID 55 (Y): H 8.972 8.972 8.094 0.878 RESID 56 (R): N 121.380 121.380 123.976 -2.596 RESID 56 (R): HA 4.283 4.283 4.726 -0.443 RESID 56 (R): C 175.598 175.598 174.077 1.521 RESID 56 (R): CA 55.168 55.168 54.608 0.559 RESID 56 (R): CB 30.753 30.753 31.849 -1.096 RESID 56 (R): H 8.883 8.883 8.410 0.473 RESID 57 (N): N 127.980 127.980 124.857 3.123 RESID 57 (N): HA 4.808 4.808 5.238 -0.430 RESID 57 (N): CA 51.255 51.255 50.367 0.888 RESID 57 (N): CB 39.741 39.741 41.246 -1.505 RESID 57 (N): H 8.428 8.428 8.772 -0.344 RESID 58 (P): HA 4.293 4.293 4.470 -0.177 RESID 58 (P): C 177.241 177.241 176.937 0.304 RESID 58 (P): CA 64.592 64.592 64.552 0.040 RESID 58 (P): CB 32.288 32.288 32.145 0.143 RESID 59 (V): N 117.104 117.104 113.330 3.774 RESID 59 (V): HA 3.909 3.909 4.074 -0.165 RESID 59 (V): C 177.077 177.077 176.455 0.622 RESID 59 (V): CA 64.722 64.722 63.760 0.962 RESID 59 (V): CB 31.961 31.961 32.014 -0.053 RESID 59 (V): H 7.965 7.965 7.536 0.429 RESID 60 (S): N 113.119 113.119 115.089 -1.970 RESID 60 (S): HA 4.427 4.427 4.326 0.101 RESID 60 (S): C 175.252 175.252 174.817 0.435 RESID 60 (S): CA 58.314 58.314 59.822 -1.508 RESID 60 (S): CB 65.134 65.134 63.434 1.700 RESID 60 (S): H 7.691 7.691 7.882 -0.191 RESID 61 (Q): N 115.138 115.138 115.164 -0.026 RESID 61 (Q): HA 3.860 3.860 4.007 -0.147 RESID 61 (Q): C 174.882 174.882 175.178 -0.296 RESID 61 (Q): CA 57.336 57.336 57.214 0.122 RESID 61 (Q): CB 26.000 26.000 26.319 -0.319 RESID 61 (Q): H 8.309 8.309 8.028 0.281 RESID 62 (C): N 116.568 116.568 117.431 -0.863 RESID 62 (C): HA 4.532 4.532 4.617 -0.085 RESID 62 (C): C 174.242 174.242 174.428 -0.186 RESID 62 (C): CA 58.084 58.084 57.680 0.404 RESID 62 (C): CB 29.256 29.256 29.653 -0.397 RESID 62 (C): H 7.664 7.664 7.913 -0.249 RESID 63 (M): N 122.627 122.627 120.316 2.311 RESID 63 (M): HA 4.095 4.095 4.823 -0.728 RESID 63 (M): C 176.437 176.437 174.902 1.535 RESID 63 (M): CA 54.992 54.992 54.647 0.345 RESID 63 (M): CB 32.828 32.828 32.739 0.089 RESID 63 (M): H 8.733 8.733 8.356 0.377 RESID 64 (R): N 124.300 124.300 119.436 4.864 RESID 64 (R): HA 4.467 4.467 4.511 -0.044 RESID 64 (R): C 174.618 174.618 175.509 -0.891 RESID 64 (R): CA 53.788 53.788 55.786 -1.998 RESID 64 (R): CB 33.535 33.535 31.154 2.381 RESID 64 (R): H 8.995 8.995 7.786 1.209 RESID 65 (G): N 122.716 122.716 105.750 16.966 RESID 65 (G): C 174.589 174.589 173.524 1.065 RESID 65 (G): H 8.474 8.474 8.191 0.283 RESID 66 (V): N 124.050 124.050 120.379 3.671 RESID 66 (V): HA 4.195 4.195 3.673 0.522 RESID 66 (V): C 176.220 176.220 175.376 0.844 RESID 66 (V): CA 62.477 62.477 63.429 -0.952 RESID 66 (V): CB 32.677 32.677 32.339 0.338 RESID 66 (V): H 8.313 8.313 7.754 0.559 RESID 67 (R): N 131.490 131.490 127.921 3.569 RESID 67 (R): HA 4.048 4.048 4.568 -0.520 RESID 67 (R): C 173.497 173.497 174.085 -0.588 RESID 67 (R): CA 58.376 58.376 54.794 3.582 RESID 67 (R): CB 30.932 30.932 32.001 -1.069 RESID 67 (R): H 9.314 9.314 7.936 1.378 RESID 68 (L): N 130.230 130.230 126.692 3.538 RESID 68 (L): HA 5.204 5.204 4.686 0.518 RESID 68 (L): C 175.950 175.950 175.156 0.794 RESID 68 (L): CA 53.814 53.814 53.900 -0.086 RESID 68 (L): CB 44.093 44.093 43.613 0.480 RESID 68 (L): H 8.299 8.299 8.596 -0.297 RESID 69 (V): N 127.090 127.090 126.969 0.121 RESID 69 (V): HA 4.327 4.327 4.409 -0.082 RESID 69 (V): C 176.155 176.155 175.283 0.872 RESID 69 (V): CA 61.354 61.354 61.427 -0.073 RESID 69 (V): CB 35.105 35.105 33.928 1.177 RESID 69 (V): H 9.044 9.044 8.786 0.258 RESID 70 (E): N 128.672 128.672 126.017 2.655 RESID 70 (E): HA 3.916 3.916 4.034 -0.118 RESID 70 (E): C 175.891 175.891 176.271 -0.380 RESID 70 (E): CA 56.830 56.830 57.541 -0.711 RESID 70 (E): CB 27.190 27.190 28.018 -0.828 RESID 70 (E): H 9.646 9.646 9.456 0.190 RESID 71 (G): N 117.967 117.967 102.200 15.767 RESID 71 (G): C 173.327 173.327 174.039 -0.712 RESID 71 (G): CA 46.048 46.048 44.970 1.078 RESID 71 (G): H 8.417 8.417 8.494 -0.077 RESID 72 (I): N 123.402 123.402 123.567 -0.165 RESID 72 (I): HA 4.237 4.237 4.422 -0.185 RESID 72 (I): C 174.882 174.882 176.030 -1.148 RESID 72 (I): CA 61.428 61.428 61.712 -0.284 RESID 72 (I): CB 38.851 38.851 37.872 0.979 RESID 72 (I): H 8.124 8.124 7.847 0.277 RESID 73 (L): N 129.380 129.380 130.219 -0.839 RESID 73 (L): HA 5.199 5.199 4.883 0.316 RESID 73 (L): C 175.932 175.932 177.049 -1.117 RESID 73 (L): CA 54.245 54.245 53.903 0.342 RESID 73 (L): CB 41.882 41.882 39.727 2.155 RESID 73 (L): H 9.353 9.353 8.472 0.881 RESID 74 (H): N 120.040 120.040 126.077 -6.037 RESID 74 (H): HA 4.611 4.611 4.593 0.018 RESID 74 (H): C 172.371 172.371 173.966 -1.595 RESID 74 (H): CA 53.825 53.825 55.619 -1.794 RESID 74 (H): CB 30.851 30.851 32.792 -1.941 RESID 74 (H): H 8.541 8.541 8.612 -0.071 RESID 75 (A): N 125.980 125.980 128.965 -2.985 RESID 75 (A): HA 1.749 1.749 4.081 -2.332 RESID 75 (A): CA 49.937 49.937 49.008 0.929 RESID 75 (A): CB 15.948 15.948 18.363 -2.415 RESID 75 (A): H 8.413 8.413 8.220 0.193 RESID 76 (P): HA 4.282 4.282 4.391 -0.109 RESID 76 (P): C 176.185 176.185 176.270 -0.085 RESID 76 (P): CA 62.281 62.281 61.876 0.405 RESID 76 (P): CB 32.272 32.272 32.503 -0.231 RESID 77 (D): N 122.297 122.297 117.189 5.108 RESID 77 (D): HA 4.090 4.090 4.456 -0.366 RESID 77 (D): C 176.977 176.977 176.824 0.153 RESID 77 (D): CA 57.504 57.504 55.434 2.070 RESID 77 (D): CB 39.910 39.910 40.397 -0.487 RESID 77 (D): H 8.454 8.454 8.375 0.079 RESID 78 (A): N 118.586 118.586 121.106 -2.520 RESID 78 (A): HA 4.249 4.249 4.350 -0.101 RESID 78 (A): C 177.458 177.458 177.625 -0.167 RESID 78 (A): CA 52.724 52.724 52.535 0.189 RESID 78 (A): CB 18.746 18.746 20.149 -1.403 RESID 78 (A): H 8.032 8.032 7.638 0.394 RESID 79 (G): N 107.830 107.830 105.025 2.805 RESID 79 (G): C 172.928 172.928 174.094 -1.166 RESID 79 (G): CA 43.341 43.341 44.347 -1.006 RESID 79 (G): H 7.902 7.902 7.315 0.587 RESID 80 (W): N 119.474 119.474 123.247 -3.773 RESID 80 (W): HA 4.535 4.535 4.998 -0.463 RESID 80 (W): C 180.190 180.190 177.469 2.721 RESID 80 (W): CA 58.670 58.670 57.952 0.718 RESID 80 (W): CB 31.086 31.086 30.714 0.372 RESID 80 (W): H 8.389 8.389 8.525 -0.136 RESID 81 (G): N 103.130 103.130 105.073 -1.943 RESID 81 (G): C 174.110 174.110 172.619 1.491 RESID 81 (G): CA 45.879 45.879 44.918 0.961 RESID 81 (G): H 8.519 8.519 8.517 0.002 RESID 82 (N): N 120.652 120.652 117.556 3.096 RESID 82 (N): HA 5.076 5.076 5.408 -0.332 RESID 82 (N): C 175.211 175.211 175.056 0.155 RESID 82 (N): CA 51.985 51.985 52.263 -0.278 RESID 82 (N): CB 38.657 38.657 38.846 -0.189 RESID 82 (N): H 8.800 8.800 8.581 0.219 RESID 83 (L): N 118.129 118.129 115.301 2.828 RESID 83 (L): HA 4.129 4.129 4.736 -0.607 RESID 83 (L): C 174.442 174.442 175.516 -1.074 RESID 83 (L): CA 54.799 54.799 52.904 1.895 RESID 83 (L): CB 41.857 41.857 42.792 -0.935 RESID 83 (L): H 6.883 6.883 7.614 -0.731 RESID 84 (V): N 118.316 118.316 117.553 0.763 RESID 84 (V): HA 4.055 4.055 4.331 -0.276 RESID 84 (V): C 174.630 174.630 175.080 -0.450 RESID 84 (V): CA 62.443 62.443 61.778 0.665 RESID 84 (V): CB 31.958 31.958 32.627 -0.669 RESID 84 (V): H 7.835 7.835 7.714 0.121 RESID 85 (Y): N 128.110 128.110 125.189 2.921 RESID 85 (Y): HA 4.697 4.697 5.401 -0.704 RESID 85 (Y): C 174.313 174.313 174.238 0.075 RESID 85 (Y): CA 58.121 58.121 54.719 3.402 RESID 85 (Y): CB 40.540 40.540 40.535 0.005 RESID 85 (Y): H 8.886 8.886 8.900 -0.014 RESID 86 (V): N 122.593 122.593 125.121 -2.528 RESID 86 (V): HA 4.755 4.755 3.927 0.828 RESID 86 (V): C 176.531 176.531 176.019 0.512 RESID 86 (V): CA 59.999 59.999 61.398 -1.399 RESID 86 (V): CB 33.419 33.419 32.377 1.042 RESID 86 (V): H 9.473 9.473 7.980 1.493 RESID 87 (V): N 124.298 124.298 124.175 0.123 RESID 87 (V): HA 3.787 3.787 3.936 -0.149 RESID 87 (V): C 174.735 174.735 174.949 -0.214 RESID 87 (V): CA 63.726 63.726 62.424 1.302 RESID 87 (V): CB 32.723 32.723 31.534 1.189 RESID 87 (V): H 7.864 7.864 8.026 -0.162 RESID 88 (N): N 123.146 123.146 125.202 -2.056 RESID 88 (N): HA 4.774 4.774 4.761 0.013 RESID 88 (N): C 172.900 172.900 173.510 -0.610 RESID 88 (N): CA 51.332 51.332 52.081 -0.749 RESID 88 (N): CB 40.773 40.773 41.173 -0.400 RESID 88 (N): H 7.786 7.786 7.966 -0.180 N HA C CA CB H RESID 4 (S): -3.601 -0.313 -0.178 -0.683 -0.423 -0.419 RESID 5 (H): -0.407 -0.128 -0.729 -0.759 -0.735 -0.057 RESID 6 (H): -0.520 0.428 -0.444 -0.579 -0.891 1.102 RESID 7 (H): 1.737 -0.277 -0.290 0.395 -1.730 0.780 RESID 8 (H): -0.432 -0.100 -0.868 -0.412 -1.459 -0.079 RESID 9 (H): -1.216 0.182 -0.379 -1.155 -0.855 0.727 RESID 10 (H): -1.132 0.052 -1.357 -0.097 -0.531 0.183 RESID 11 (G): -2.056 ----- 1.246 -0.200 ----- -0.126 RESID 12 (S): -0.004 -0.295 1.510 0.871 -0.734 0.503 RESID 13 (M): -0.270 -0.317 0.540 0.620 -1.848 -0.018 RESID 14 (S): -3.637 -0.253 -0.617 ----- ----- -0.316 RESID 15 (E): -4.987 -0.248 -0.405 -0.300 -1.652 -0.508 RESID 16 (Y): 1.105 0.248 0.579 0.418 0.899 -0.012 RESID 17 (I): -5.320 0.191 0.832 -0.436 0.636 0.920 RESID 18 (R): -5.988 -0.568 -0.232 1.208 0.256 0.247 RESID 19 (V): 2.395 -0.178 -0.613 0.123 -0.349 0.739 RESID 20 (T): 4.462 0.166 -2.226 -1.955 0.177 0.644 RESID 21 (E): 0.179 0.642 -0.802 -1.878 -1.266 -0.055 RESID 22 (D): -1.564 -0.124 -0.845 0.153 -0.605 0.359 RESID 23 (E): 2.707 -0.054 -0.989 0.745 -0.151 0.599 RESID 24 (N): -1.995 0.049 -0.806 -0.623 0.573 0.378 RESID 25 (D): 1.216 0.193 -0.007 -1.325 -1.659 0.022 RESID 26 (E): 4.388 0.034 ----- 0.427 -0.727 0.282 RESID 27 (P): ----- 0.224 0.255 -0.423 1.823 ----- RESID 28 (I): -6.747 0.236 0.326 -0.415 0.318 1.289 RESID 29 (E): -6.809 -0.176 0.128 0.509 -0.929 -0.045 RESID 30 (I): 5.590 -0.026 ----- -1.797 -0.691 0.904 RESID 31 (P): ----- -0.239 -0.382 -0.241 0.102 ----- RESID 32 (S): -0.560 -0.124 1.352 -0.201 -0.288 -0.358 RESID 33 (E): -2.735 0.148 2.231 ----- 0.152 0.865 RESID 34 (D): 3.156 -0.136 -2.141 -0.022 -0.906 0.347 RESID 35 (D): -0.993 0.075 0.372 -2.338 -0.345 -0.833 RESID 36 (G): 1.116 ----- 0.758 0.642 ----- 0.575 RESID 37 (T): -1.824 0.242 1.901 -1.206 1.101 -0.464 RESID 38 (V): -2.064 -0.032 0.823 0.139 0.225 0.375 RESID 39 (L): -0.999 0.211 1.439 -0.242 -2.726 -0.137 RESID 40 (L): -0.342 -0.143 0.159 0.443 -0.006 -0.176 RESID 41 (S): -0.775 0.105 0.261 -1.444 -0.851 0.479 RESID 42 (T): 2.440 -0.035 0.360 -0.146 -0.472 -0.016 RESID 43 (V): 0.439 -0.129 1.383 0.693 0.368 -0.290 RESID 44 (T): 2.403 -0.198 0.894 -0.074 0.128 1.692 RESID 45 (A): -2.200 -0.057 -0.119 0.174 -0.573 -0.021 RESID 46 (Q): -1.485 -0.151 -0.804 -0.557 -0.689 -0.749 RESID 47 (F): -0.548 -0.141 ----- 0.815 0.561 0.724 RESID 48 (P): ----- -0.074 0.906 0.755 -0.871 ----- RESID 49 (G): 1.266 ----- 0.220 -0.394 ----- 0.141 RESID 50 (A): 0.950 -0.752 1.600 1.482 1.550 0.463 RESID 51 (C): -9.111 -0.066 -0.814 -2.256 -0.027 0.969 RESID 52 (G): -1.239 ----- -1.134 0.541 ----- -0.792 RESID 53 (L): -4.060 0.036 -0.546 0.378 3.330 0.544 RESID 54 (R): -0.389 1.116 -0.866 -0.060 0.503 1.300 RESID 55 (Y): -2.646 0.023 -2.157 -1.806 0.838 0.878 RESID 56 (R): -2.596 -0.443 1.521 0.559 -1.096 0.473 RESID 57 (N): 3.123 -0.430 ----- 0.888 -1.505 -0.344 RESID 58 (P): ----- -0.177 0.304 0.040 0.143 ----- RESID 59 (V): 3.774 -0.165 0.622 0.962 -0.053 0.429 RESID 60 (S): -1.970 0.101 0.435 -1.508 1.700 -0.191 RESID 61 (Q): -0.026 -0.147 -0.296 0.122 -0.319 0.281 RESID 62 (C): -0.863 -0.085 -0.186 0.404 -0.397 -0.249 RESID 63 (M): 2.311 -0.728 1.535 0.345 0.089 0.377 RESID 64 (R): 4.864 -0.044 -0.891 -1.998 2.381 1.209 RESID 65 (G): 16.966 ----- 1.065 ----- ----- 0.283 RESID 66 (V): 3.671 0.522 0.844 -0.952 0.338 0.559 RESID 67 (R): 3.569 -0.520 -0.588 3.582 -1.069 1.378 RESID 68 (L): 3.538 0.518 0.794 -0.086 0.480 -0.297 RESID 69 (V): 0.121 -0.082 0.872 -0.073 1.177 0.258 RESID 70 (E): 2.655 -0.118 -0.380 -0.711 -0.828 0.190 RESID 71 (G): 15.767 ----- -0.712 1.078 ----- -0.077 RESID 72 (I): -0.165 -0.185 -1.148 -0.284 0.979 0.277 RESID 73 (L): -0.839 0.316 -1.117 0.342 2.155 0.881 RESID 74 (H): -6.037 0.018 -1.595 -1.794 -1.941 -0.071 RESID 75 (A): -2.985 -2.332 ----- 0.929 -2.415 0.193 RESID 76 (P): ----- -0.109 -0.085 0.405 -0.231 ----- RESID 77 (D): 5.108 -0.366 0.153 2.070 -0.487 0.079 RESID 78 (A): -2.520 -0.101 -0.167 0.189 -1.403 0.394 RESID 79 (G): 2.805 ----- -1.166 -1.006 ----- 0.587 RESID 80 (W): -3.773 -0.463 2.721 0.718 0.372 -0.136 RESID 81 (G): -1.943 ----- 1.491 0.961 ----- 0.002 RESID 82 (N): 3.096 -0.332 0.155 -0.278 -0.189 0.219 RESID 83 (L): 2.828 -0.607 -1.074 1.895 -0.935 -0.731 RESID 84 (V): 0.763 -0.276 -0.450 0.665 -0.669 0.121 RESID 85 (Y): 2.921 -0.704 0.075 3.402 0.005 -0.014 RESID 86 (V): -2.528 0.828 0.512 -1.399 1.042 1.493 RESID 87 (V): 0.123 -0.149 -0.214 1.302 1.189 -0.162 RESID 88 (N): -2.056 0.013 -0.610 -0.749 -0.400 -0.180 DATA CS_STAT_INFO N RMS: 3.966 ppm Count: 80 Average Difference: -0.082 +/- 3.990 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 95 Average Difference: 0.063 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 81 Average Difference: -0.015 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 83 Average Difference: 0.024 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 76 Average Difference: 0.175 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 80 Average Difference: -0.260 +/- 0.542 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.822 -1.061 RESID 3 (G): CA 45.130 45.130 45.378 -0.248 RESID 4 (S): N 115.011 115.011 114.970 0.041 RESID 4 (S): HA 4.304 4.304 4.738 -0.434 RESID 4 (S): C 174.600 174.600 173.004 1.596 RESID 4 (S): CA 57.900 57.900 57.544 0.357 RESID 4 (S): CB 63.800 63.800 65.752 -1.952 RESID 4 (S): H 8.185 8.185 8.000 0.185 RESID 5 (H): N 120.326 120.326 122.177 -1.851 RESID 5 (H): HA 4.602 4.602 4.931 -0.329 RESID 5 (H): C 174.200 174.200 174.346 -0.146 RESID 5 (H): CA 55.268 55.268 55.750 -0.482 RESID 5 (H): CB 29.000 29.000 31.370 -2.370 RESID 5 (H): H 8.641 8.641 8.470 0.171 RESID 6 (H): N 119.478 119.478 121.566 -2.088 RESID 6 (H): HA 4.627 4.627 4.570 0.057 RESID 6 (H): C 174.100 174.100 174.977 -0.877 RESID 6 (H): CA 55.268 55.268 55.568 -0.300 RESID 6 (H): CB 29.300 29.300 30.852 -1.552 RESID 6 (H): H 8.555 8.555 8.500 0.055 RESID 7 (H): N 120.507 120.507 119.822 0.685 RESID 7 (H): HA 4.581 4.581 4.468 0.113 RESID 7 (H): C 174.100 174.100 175.445 -1.345 RESID 7 (H): CA 55.268 55.268 55.902 -0.634 RESID 7 (H): CB 29.300 29.300 30.770 -1.470 RESID 7 (H): H 8.777 8.777 8.191 0.586 RESID 8 (H): N 120.616 120.616 122.744 -2.128 RESID 8 (H): HA 4.600 4.600 4.305 0.295 RESID 8 (H): C 174.200 174.200 175.977 -1.777 RESID 8 (H): CA 55.268 55.268 57.791 -2.523 RESID 8 (H): CB 29.300 29.300 30.224 -0.924 RESID 8 (H): H 8.777 8.777 8.435 0.342 RESID 9 (H): N 121.131 121.131 117.872 3.259 RESID 9 (H): HA 4.580 4.580 4.666 -0.086 RESID 9 (H): C 173.990 173.990 176.435 -2.445 RESID 9 (H): CA 55.000 55.000 56.308 -1.308 RESID 9 (H): CB 29.400 29.400 30.537 -1.137 RESID 9 (H): H 8.785 8.785 8.237 0.548 RESID 10 (H): N 121.437 121.437 120.049 1.388 RESID 10 (H): HA 4.594 4.594 4.409 0.185 RESID 10 (H): C 174.577 174.577 176.039 -1.462 RESID 10 (H): CA 55.268 55.268 57.351 -2.083 RESID 10 (H): CB 28.900 28.900 30.687 -1.787 RESID 10 (H): H 8.769 8.769 8.810 -0.041 RESID 11 (G): N 111.579 111.579 108.186 3.393 RESID 11 (G): C 174.184 174.184 173.746 0.438 RESID 11 (G): CA 45.340 45.340 44.597 0.743 RESID 11 (G): H 8.559 8.559 8.205 0.354 RESID 12 (S): N 115.987 115.987 115.181 0.806 RESID 12 (S): HA 4.407 4.407 4.305 0.102 RESID 12 (S): C 174.817 174.817 174.091 0.726 RESID 12 (S): CA 58.529 58.529 59.078 -0.549 RESID 12 (S): CB 63.780 63.780 63.421 0.359 RESID 12 (S): H 8.353 8.353 8.300 0.053 RESID 13 (M): N 121.805 121.805 123.556 -1.751 RESID 13 (M): HA 4.521 4.521 4.696 -0.174 RESID 13 (M): C 176.003 176.003 174.374 1.629 RESID 13 (M): CA 55.503 55.503 55.389 0.114 RESID 13 (M): CB 32.843 32.843 33.466 -0.623 RESID 13 (M): H 8.432 8.432 8.557 -0.125 RESID 14 (S): N 116.515 116.515 120.002 -3.487 RESID 14 (S): HA 4.265 4.265 4.801 -0.536 RESID 14 (S): C 174.055 174.055 173.551 0.504 RESID 14 (S): H 8.205 8.205 8.487 -0.282 RESID 15 (E): N 122.455 122.455 126.174 -3.719 RESID 15 (E): HA 4.235 4.235 4.814 -0.579 RESID 15 (E): C 174.900 174.900 174.923 -0.023 RESID 15 (E): CA 55.628 55.628 55.453 0.175 RESID 15 (E): CB 30.225 30.225 31.903 -1.678 RESID 15 (E): H 8.292 8.292 9.002 -0.710 RESID 16 (Y): N 118.896 118.896 114.567 4.329 RESID 16 (Y): HA 5.061 5.061 5.029 0.032 RESID 16 (Y): C 174.935 174.935 174.290 0.645 RESID 16 (Y): CA 56.712 56.712 55.902 0.810 RESID 16 (Y): CB 41.507 41.507 41.193 0.314 RESID 16 (Y): H 7.955 7.955 7.828 0.127 RESID 17 (I): N 115.711 115.711 121.339 -5.628 RESID 17 (I): HA 4.549 4.549 4.398 0.151 RESID 17 (I): C 174.747 174.747 173.879 0.868 RESID 17 (I): CA 59.442 59.442 59.920 -0.478 RESID 17 (I): CB 40.859 40.859 40.177 0.682 RESID 17 (I): H 8.890 8.890 8.059 0.831 RESID 18 (R): N 123.175 123.175 129.390 -6.215 RESID 18 (R): HA 4.880 4.880 5.368 -0.488 RESID 18 (R): C 174.988 174.988 175.141 -0.153 RESID 18 (R): CA 55.844 55.844 54.674 1.170 RESID 18 (R): CB 31.730 31.730 31.405 0.325 RESID 18 (R): H 8.636 8.636 8.405 0.231 RESID 19 (V): N 122.554 122.554 120.066 2.488 RESID 19 (V): HA 5.464 5.464 5.697 -0.233 RESID 19 (V): C 173.984 173.984 174.505 -0.521 RESID 19 (V): CA 59.894 59.894 59.316 0.578 RESID 19 (V): CB 35.709 35.709 35.923 -0.214 RESID 19 (V): H 8.916 8.916 8.225 0.691 RESID 20 (T): N 118.638 118.638 114.246 4.392 RESID 20 (T): HA 5.081 5.081 4.921 0.160 RESID 20 (T): C 172.312 172.312 174.466 -2.154 RESID 20 (T): CA 57.731 57.731 59.612 -1.881 RESID 20 (T): CB 71.835 71.835 71.878 -0.043 RESID 20 (T): H 8.794 8.794 8.185 0.609 RESID 21 (E): N 124.307 124.307 123.251 1.056 RESID 21 (E): HA 4.174 4.174 3.418 0.756 RESID 21 (E): C 175.258 175.258 176.050 -0.792 RESID 21 (E): CA 56.900 56.900 58.951 -2.051 RESID 21 (E): CB 28.952 28.952 30.242 -1.290 RESID 21 (E): H 8.792 8.792 8.785 0.007 RESID 22 (D): N 117.282 117.282 117.895 -0.613 RESID 22 (D): HA 4.604 4.604 4.705 -0.101 RESID 22 (D): C 175.387 175.387 177.296 -1.909 RESID 22 (D): CA 53.465 53.465 53.131 0.334 RESID 22 (D): CB 42.875 42.875 43.257 -0.382 RESID 22 (D): H 7.932 7.932 7.511 0.421 RESID 23 (E): N 123.785 123.785 123.119 0.666 RESID 23 (E): HA 3.938 3.938 3.931 0.007 RESID 23 (E): C 176.062 176.062 176.219 -0.157 RESID 23 (E): CA 59.442 59.442 59.123 0.319 RESID 23 (E): CB 29.436 29.436 29.025 0.411 RESID 23 (E): H 9.232 9.232 8.817 0.415 RESID 24 (N): N 115.807 115.807 116.958 -1.151 RESID 24 (N): HA 4.688 4.688 4.530 0.158 RESID 24 (N): C 174.636 174.636 175.384 -0.748 RESID 24 (N): CA 53.898 53.898 54.057 -0.159 RESID 24 (N): CB 38.903 38.903 37.995 0.908 RESID 24 (N): H 8.694 8.694 8.123 0.571 RESID 25 (D): N 119.629 119.629 121.530 -1.901 RESID 25 (D): HA 4.955 4.955 4.735 0.220 RESID 25 (D): C 175.269 175.269 175.069 0.200 RESID 25 (D): CA 52.190 52.190 53.474 -1.284 RESID 25 (D): CB 40.792 40.792 42.995 -2.203 RESID 25 (D): H 7.987 7.987 7.670 0.317 RESID 26 (E): N 123.692 123.692 119.230 4.462 RESID 26 (E): HA 4.522 4.522 4.471 0.051 RESID 26 (E): CA 54.120 54.120 54.191 -0.070 RESID 26 (E): CB 28.899 28.899 29.693 -0.794 RESID 26 (E): H 8.718 8.718 8.350 0.368 RESID 27 (P): HA 4.729 4.729 4.561 0.168 RESID 27 (P): C 176.126 176.126 175.633 0.493 RESID 27 (P): CA 62.351 62.351 62.716 -0.365 RESID 27 (P): CB 33.519 33.519 31.738 1.781 RESID 28 (I): N 118.646 118.646 125.237 -6.591 RESID 28 (I): HA 4.474 4.474 4.220 0.254 RESID 28 (I): C 175.181 175.181 173.985 1.196 RESID 28 (I): CA 59.448 59.448 59.898 -0.450 RESID 28 (I): CB 40.626 40.626 40.160 0.466 RESID 28 (I): H 9.244 9.244 7.896 1.348 RESID 29 (E): N 120.763 120.763 127.923 -7.160 RESID 29 (E): HA 4.905 4.905 5.148 -0.243 RESID 29 (E): C 175.739 175.739 175.662 0.077 RESID 29 (E): CA 55.288 55.288 54.825 0.463 RESID 29 (E): CB 29.040 29.040 30.091 -1.051 RESID 29 (E): H 8.220 8.220 8.338 -0.118 RESID 30 (I): N 124.950 124.950 119.018 5.932 RESID 30 (I): HA 4.746 4.746 4.766 -0.020 RESID 30 (I): CA 55.714 55.714 57.493 -1.779 RESID 30 (I): CB 38.853 38.853 39.828 -0.975 RESID 30 (I): H 9.307 9.307 8.495 0.812 RESID 31 (P): HA 4.383 4.383 4.659 -0.276 RESID 31 (P): C 175.768 175.768 176.304 -0.536 RESID 31 (P): CA 62.782 62.782 62.860 -0.078 RESID 31 (P): CB 32.367 32.367 32.278 0.089 RESID 32 (S): N 114.522 114.522 116.570 -2.048 RESID 32 (S): HA 4.567 4.567 4.630 -0.063 RESID 32 (S): C 175.170 175.170 173.935 1.235 RESID 32 (S): CA 56.211 56.211 56.504 -0.293 RESID 32 (S): CB 65.701 65.701 65.715 -0.014 RESID 32 (S): H 7.835 7.835 8.290 -0.455 RESID 33 (E): N 118.001 118.001 119.712 -1.711 RESID 33 (E): HA 4.293 4.293 4.419 -0.126 RESID 33 (E): C 178.843 178.843 177.114 1.729 RESID 33 (E): CB 30.593 30.593 31.404 -0.811 RESID 33 (E): H 9.229 9.229 8.743 0.486 RESID 34 (D): N 122.097 122.097 117.812 4.285 RESID 34 (D): HA 4.272 4.272 4.513 -0.241 RESID 34 (D): C 175.680 175.680 177.374 -1.694 RESID 34 (D): CA 56.962 56.962 56.555 0.407 RESID 34 (D): CB 40.086 40.086 40.654 -0.568 RESID 34 (D): H 9.067 9.067 8.719 0.348 RESID 35 (D): N 115.678 115.678 119.417 -3.739 RESID 35 (D): HA 4.495 4.495 4.492 0.003 RESID 35 (D): C 177.470 177.470 177.100 0.370 RESID 35 (D): CA 52.916 52.916 55.751 -2.835 RESID 35 (D): CB 39.813 39.813 40.697 -0.883 RESID 35 (D): H 7.701 7.701 8.422 -0.721 RESID 36 (G): N 107.781 107.781 106.733 1.048 RESID 36 (G): C 175.387 175.387 174.302 1.085 RESID 36 (G): CA 45.526 45.526 45.133 0.393 RESID 36 (G): H 8.211 8.211 7.598 0.613 RESID 37 (T): N 113.224 113.224 113.511 -0.287 RESID 37 (T): HA 4.787 4.787 4.992 -0.205 RESID 37 (T): C 175.874 175.874 173.746 2.128 RESID 37 (T): CA 61.569 61.569 61.851 -0.282 RESID 37 (T): CB 71.292 71.292 70.685 0.607 RESID 37 (T): H 7.890 7.890 7.730 0.160 RESID 38 (V): N 117.698 117.698 120.462 -2.764 RESID 38 (V): HA 4.347 4.347 4.419 -0.072 RESID 38 (V): C 175.187 175.187 174.356 0.831 RESID 38 (V): CA 61.037 61.037 61.049 -0.012 RESID 38 (V): CB 35.474 35.474 35.120 0.354 RESID 38 (V): H 8.382 8.382 8.384 -0.002 RESID 39 (L): N 126.182 126.182 126.751 -0.569 RESID 39 (L): HA 4.499 4.499 4.263 0.236 RESID 39 (L): C 178.655 178.655 178.153 0.502 RESID 39 (L): CA 54.994 54.994 55.543 -0.549 RESID 39 (L): CB 40.660 40.660 42.606 -1.946 RESID 39 (L): H 8.516 8.516 8.699 -0.183 RESID 40 (L): N 125.652 125.652 124.988 0.664 RESID 40 (L): HA 3.973 3.973 4.108 -0.135 RESID 40 (L): C 178.620 178.620 178.659 -0.039 RESID 40 (L): CA 58.256 58.256 57.370 0.886 RESID 40 (L): CB 40.998 40.998 41.510 -0.512 RESID 40 (L): H 8.666 8.666 8.802 -0.136 RESID 41 (S): N 112.797 112.797 113.032 -0.235 RESID 41 (S): HA 4.359 4.359 4.241 0.118 RESID 41 (S): C 176.760 176.760 176.151 0.609 RESID 41 (S): CA 60.390 60.390 61.410 -1.020 RESID 41 (S): CB 62.032 62.032 62.684 -0.651 RESID 41 (S): H 8.758 8.758 8.327 0.431 RESID 42 (T): N 121.066 121.066 117.769 3.297 RESID 42 (T): HA 3.993 3.993 4.089 -0.096 RESID 42 (T): C 176.226 176.226 175.746 0.480 RESID 42 (T): CA 65.206 65.206 65.382 -0.175 RESID 42 (T): CB 67.912 67.912 68.906 -0.994 RESID 42 (T): H 7.461 7.461 7.468 -0.007 RESID 43 (V): N 120.996 120.996 121.103 -0.107 RESID 43 (V): HA 3.594 3.594 3.680 -0.086 RESID 43 (V): C 178.796 178.796 177.663 1.133 RESID 43 (V): CA 66.808 66.808 66.560 0.248 RESID 43 (V): CB 31.840 31.840 31.556 0.284 RESID 43 (V): H 7.288 7.288 7.433 -0.145 RESID 44 (T): N 113.305 113.305 110.339 2.966 RESID 44 (T): HA 4.202 4.202 4.364 -0.162 RESID 44 (T): C 176.337 176.337 175.470 0.867 RESID 44 (T): CA 64.358 64.358 64.290 0.069 RESID 44 (T): CB 68.969 68.969 68.796 0.173 RESID 44 (T): H 9.189 9.189 7.715 1.474 RESID 45 (A): N 121.618 121.618 123.863 -2.245 RESID 45 (A): HA 4.049 4.049 4.095 -0.046 RESID 45 (A): C 178.685 178.685 178.792 -0.107 RESID 45 (A): CA 54.626 54.626 54.428 0.198 RESID 45 (A): CB 18.277 18.277 18.856 -0.579 RESID 45 (A): H 7.274 7.274 7.262 0.012 RESID 46 (Q): N 112.595 112.595 113.282 -0.687 RESID 46 (Q): HA 4.130 4.130 4.296 -0.166 RESID 46 (Q): C 174.823 174.823 175.898 -1.075 RESID 46 (Q): CA 55.250 55.250 55.716 -0.466 RESID 46 (Q): CB 29.920 29.920 30.989 -1.069 RESID 46 (Q): H 6.860 6.860 7.502 -0.642 RESID 47 (F): N 118.197 118.197 119.040 -0.843 RESID 47 (F): HA 4.965 4.965 5.005 -0.040 RESID 47 (F): CA 54.741 54.741 53.580 1.161 RESID 47 (F): CB 39.614 39.614 38.476 1.138 RESID 47 (F): H 8.344 8.344 7.484 0.860 RESID 48 (P): HA 4.440 4.440 4.426 0.014 RESID 48 (P): C 178.626 178.626 177.490 1.136 RESID 48 (P): CA 64.340 64.340 63.501 0.839 RESID 48 (P): CB 31.446 31.446 32.256 -0.810 RESID 49 (G): N 111.697 111.697 109.988 1.709 RESID 49 (G): C 174.307 174.307 173.362 0.945 RESID 49 (G): CA 44.761 44.761 44.720 0.041 RESID 49 (G): H 8.849 8.849 8.563 0.286 RESID 50 (A): N 122.602 122.602 121.178 1.424 RESID 50 (A): HA 3.828 3.828 4.287 -0.459 RESID 50 (A): C 177.534 177.534 176.198 1.336 RESID 50 (A): CA 53.406 53.406 52.017 1.389 RESID 50 (A): CB 20.390 20.390 19.007 1.383 RESID 50 (A): H 8.032 8.032 7.286 0.746 RESID 51 (C): N 114.410 114.410 123.096 -8.686 RESID 51 (C): HA 4.545 4.545 4.562 -0.017 RESID 51 (C): C 174.248 174.248 174.959 -0.711 RESID 51 (C): CA 57.407 57.407 59.787 -2.380 RESID 51 (C): CB 29.813 29.813 29.968 -0.155 RESID 51 (C): H 9.094 9.094 8.383 0.711 RESID 52 (G): N 106.620 106.620 108.028 -1.408 RESID 52 (G): C 170.769 170.769 172.175 -1.406 RESID 52 (G): CA 44.961 44.961 44.643 0.318 RESID 52 (G): H 7.467 7.467 8.199 -0.732 RESID 53 (L): N 117.961 117.961 122.966 -5.005 RESID 53 (L): HA 5.345 5.345 5.367 -0.022 RESID 53 (L): C 175.563 175.563 176.482 -0.919 RESID 53 (L): CA 53.652 53.652 52.488 1.164 RESID 53 (L): CB 48.585 48.585 43.858 4.728 RESID 53 (L): H 8.900 8.900 8.335 0.565 RESID 54 (R): N 119.739 119.739 121.029 -1.290 RESID 54 (R): HA 5.611 5.611 4.467 1.144 RESID 54 (R): C 173.638 173.638 174.627 -0.989 RESID 54 (R): CA 54.447 54.447 54.747 -0.300 RESID 54 (R): CB 34.538 34.538 34.053 0.485 RESID 54 (R): H 9.493 9.493 8.383 1.110 RESID 55 (Y): N 115.879 115.879 118.341 -2.462 RESID 55 (Y): HA 4.788 4.788 4.722 0.066 RESID 55 (Y): C 172.417 172.417 174.477 -2.060 RESID 55 (Y): CA 55.993 55.993 57.879 -1.886 RESID 55 (Y): CB 41.100 41.100 40.455 0.645 RESID 55 (Y): H 8.972 8.972 8.365 0.607 RESID 56 (R): N 121.380 121.380 124.388 -3.008 RESID 56 (R): HA 4.283 4.283 4.754 -0.471 RESID 56 (R): C 175.598 175.598 174.104 1.494 RESID 56 (R): CA 55.168 55.168 54.510 0.658 RESID 56 (R): CB 30.753 30.753 32.123 -1.370 RESID 56 (R): H 8.883 8.883 8.307 0.576 RESID 57 (N): N 127.980 127.980 124.318 3.662 RESID 57 (N): HA 4.808 4.808 5.166 -0.358 RESID 57 (N): CA 51.255 51.255 50.188 1.067 RESID 57 (N): CB 39.741 39.741 42.012 -2.271 RESID 57 (N): H 8.428 8.428 8.733 -0.305 RESID 58 (P): HA 4.293 4.293 4.457 -0.164 RESID 58 (P): C 177.241 177.241 177.848 -0.607 RESID 58 (P): CA 64.592 64.592 65.195 -0.604 RESID 58 (P): CB 32.288 32.288 31.948 0.339 RESID 59 (V): N 117.104 117.104 114.730 2.374 RESID 59 (V): HA 3.909 3.909 3.932 -0.023 RESID 59 (V): C 177.077 177.077 177.412 -0.335 RESID 59 (V): CA 64.722 64.722 65.051 -0.329 RESID 59 (V): CB 31.961 31.961 30.909 1.052 RESID 59 (V): H 7.965 7.965 7.998 -0.033 RESID 60 (S): N 113.119 113.119 114.244 -1.125 RESID 60 (S): HA 4.427 4.427 4.255 0.172 RESID 60 (S): C 175.252 175.252 174.323 0.929 RESID 60 (S): CA 58.314 58.314 59.260 -0.946 RESID 60 (S): CB 65.134 65.134 63.325 1.809 RESID 60 (S): H 7.691 7.691 7.890 -0.199 RESID 61 (Q): N 115.138 115.138 115.692 -0.554 RESID 61 (Q): HA 3.860 3.860 4.072 -0.212 RESID 61 (Q): C 174.882 174.882 175.323 -0.441 RESID 61 (Q): CA 57.336 57.336 57.121 0.215 RESID 61 (Q): CB 26.000 26.000 26.140 -0.140 RESID 61 (Q): H 8.309 8.309 7.757 0.552 RESID 62 (C): N 116.568 116.568 116.596 -0.028 RESID 62 (C): HA 4.532 4.532 4.703 -0.171 RESID 62 (C): C 174.242 174.242 173.974 0.268 RESID 62 (C): CA 58.084 58.084 56.745 1.339 RESID 62 (C): CB 29.256 29.256 30.794 -1.538 RESID 62 (C): H 7.664 7.664 7.440 0.224 RESID 63 (M): N 122.627 122.627 118.205 4.422 RESID 63 (M): HA 4.095 4.095 4.876 -0.781 RESID 63 (M): C 176.437 176.437 174.862 1.575 RESID 63 (M): CA 54.992 54.992 54.621 0.371 RESID 63 (M): CB 32.828 32.828 31.634 1.194 RESID 63 (M): H 8.733 8.733 8.166 0.567 RESID 64 (R): N 124.300 124.300 120.680 3.620 RESID 64 (R): HA 4.467 4.467 4.607 -0.140 RESID 64 (R): C 174.618 174.618 175.586 -0.968 RESID 64 (R): CA 53.788 53.788 55.813 -2.025 RESID 64 (R): CB 33.535 33.535 31.173 2.362 RESID 64 (R): H 8.995 8.995 7.920 1.075 RESID 65 (G): N 122.716 122.716 105.777 16.939 RESID 65 (G): C 174.589 174.589 173.504 1.085 RESID 65 (G): H 8.474 8.474 8.200 0.274 RESID 66 (V): N 124.050 124.050 120.439 3.611 RESID 66 (V): HA 4.195 4.195 3.782 0.413 RESID 66 (V): C 176.220 176.220 175.332 0.888 RESID 66 (V): CA 62.477 62.477 63.171 -0.694 RESID 66 (V): CB 32.677 32.677 32.493 0.184 RESID 66 (V): H 8.313 8.313 7.871 0.442 RESID 67 (R): N 131.490 131.490 127.937 3.553 RESID 67 (R): HA 4.048 4.048 4.578 -0.530 RESID 67 (R): C 173.497 173.497 174.178 -0.681 RESID 67 (R): CA 58.376 58.376 54.923 3.453 RESID 67 (R): CB 30.932 30.932 31.899 -0.967 RESID 67 (R): H 9.314 9.314 7.925 1.389 RESID 68 (L): N 130.230 130.230 126.725 3.505 RESID 68 (L): HA 5.204 5.204 4.696 0.508 RESID 68 (L): C 175.950 175.950 174.980 0.970 RESID 68 (L): CA 53.814 53.814 53.925 -0.111 RESID 68 (L): CB 44.093 44.093 43.836 0.257 RESID 68 (L): H 8.299 8.299 8.609 -0.310 RESID 69 (V): N 127.090 127.090 126.620 0.470 RESID 69 (V): HA 4.327 4.327 4.421 -0.094 RESID 69 (V): C 176.155 176.155 175.289 0.866 RESID 69 (V): CA 61.354 61.354 61.607 -0.253 RESID 69 (V): CB 35.105 35.105 34.002 1.103 RESID 69 (V): H 9.044 9.044 8.585 0.459 RESID 70 (E): N 128.672 128.672 125.412 3.260 RESID 70 (E): HA 3.916 3.916 3.978 -0.062 RESID 70 (E): C 175.891 175.891 176.160 -0.269 RESID 70 (E): CA 56.830 56.830 57.376 -0.545 RESID 70 (E): CB 27.190 27.190 28.349 -1.159 RESID 70 (E): H 9.646 9.646 9.285 0.361 RESID 71 (G): N 117.967 117.967 102.305 15.662 RESID 71 (G): C 173.327 173.327 173.841 -0.514 RESID 71 (G): CA 46.048 46.048 45.411 0.637 RESID 71 (G): H 8.417 8.417 8.175 0.242 RESID 72 (I): N 123.402 123.402 123.491 -0.089 RESID 72 (I): HA 4.237 4.237 4.316 -0.079 RESID 72 (I): C 174.882 174.882 175.967 -1.085 RESID 72 (I): CA 61.428 61.428 62.013 -0.585 RESID 72 (I): CB 38.851 38.851 37.884 0.967 RESID 72 (I): H 8.124 8.124 7.696 0.428 RESID 73 (L): N 129.380 129.380 130.105 -0.725 RESID 73 (L): HA 5.199 5.199 4.943 0.256 RESID 73 (L): C 175.932 175.932 176.901 -0.969 RESID 73 (L): CA 54.245 54.245 53.806 0.439 RESID 73 (L): CB 41.882 41.882 40.166 1.716 RESID 73 (L): H 9.353 9.353 8.608 0.745 RESID 74 (H): N 120.040 120.040 126.895 -6.855 RESID 74 (H): HA 4.611 4.611 4.695 -0.084 RESID 74 (H): C 172.371 172.371 173.148 -0.777 RESID 74 (H): CA 53.825 53.825 54.779 -0.954 RESID 74 (H): CB 30.851 30.851 32.176 -1.325 RESID 74 (H): H 8.541 8.541 8.866 -0.325 RESID 75 (A): N 125.980 125.980 129.261 -3.281 RESID 75 (A): HA 1.749 1.749 3.883 -2.134 RESID 75 (A): CA 49.937 49.937 48.722 1.215 RESID 75 (A): CB 15.948 15.948 17.862 -1.914 RESID 75 (A): H 8.413 8.413 8.231 0.182 RESID 76 (P): HA 4.282 4.282 4.189 0.093 RESID 76 (P): C 176.185 176.185 176.186 -0.001 RESID 76 (P): CA 62.281 62.281 61.819 0.462 RESID 76 (P): CB 32.272 32.272 32.295 -0.023 RESID 77 (D): N 122.297 122.297 116.986 5.311 RESID 77 (D): HA 4.090 4.090 4.412 -0.322 RESID 77 (D): C 176.977 176.977 176.555 0.422 RESID 77 (D): CA 57.504 57.504 55.635 1.869 RESID 77 (D): CB 39.910 39.910 40.463 -0.553 RESID 77 (D): H 8.454 8.454 8.343 0.111 RESID 78 (A): N 118.586 118.586 121.557 -2.971 RESID 78 (A): HA 4.249 4.249 4.308 -0.059 RESID 78 (A): C 177.458 177.458 177.533 -0.075 RESID 78 (A): CA 52.724 52.724 52.483 0.241 RESID 78 (A): CB 18.746 18.746 20.122 -1.377 RESID 78 (A): H 8.032 8.032 7.572 0.460 RESID 79 (G): N 107.830 107.830 105.364 2.466 RESID 79 (G): C 172.928 172.928 174.619 -1.691 RESID 79 (G): CA 43.341 43.341 44.237 -0.896 RESID 79 (G): H 7.902 7.902 7.259 0.643 RESID 80 (W): N 119.474 119.474 123.509 -4.035 RESID 80 (W): HA 4.535 4.535 4.876 -0.341 RESID 80 (W): C 180.190 180.190 177.582 2.608 RESID 80 (W): CA 58.670 58.670 58.346 0.324 RESID 80 (W): CB 31.086 31.086 30.271 0.815 RESID 80 (W): H 8.389 8.389 8.552 -0.163 RESID 81 (G): N 103.130 103.130 104.889 -1.759 RESID 81 (G): C 174.110 174.110 172.475 1.635 RESID 81 (G): CA 45.879 45.879 44.973 0.906 RESID 81 (G): H 8.519 8.519 8.597 -0.078 RESID 82 (N): N 120.652 120.652 119.339 1.313 RESID 82 (N): HA 5.076 5.076 5.415 -0.339 RESID 82 (N): C 175.211 175.211 174.973 0.238 RESID 82 (N): CA 51.985 51.985 52.356 -0.371 RESID 82 (N): CB 38.657 38.657 39.213 -0.556 RESID 82 (N): H 8.800 8.800 8.444 0.356 RESID 83 (L): N 118.129 118.129 116.453 1.676 RESID 83 (L): HA 4.129 4.129 4.974 -0.845 RESID 83 (L): C 174.442 174.442 175.471 -1.029 RESID 83 (L): CA 54.799 54.799 52.989 1.810 RESID 83 (L): CB 41.857 41.857 43.017 -1.160 RESID 83 (L): H 6.883 6.883 7.700 -0.817 RESID 84 (V): N 118.316 118.316 118.379 -0.063 RESID 84 (V): HA 4.055 4.055 4.428 -0.373 RESID 84 (V): C 174.630 174.630 174.191 0.439 RESID 84 (V): CA 62.443 62.443 60.953 1.490 RESID 84 (V): CB 31.958 31.958 34.021 -2.063 RESID 84 (V): H 7.835 7.835 7.727 0.108 RESID 85 (Y): N 128.110 128.110 127.212 0.898 RESID 85 (Y): HA 4.697 4.697 5.360 -0.663 RESID 85 (Y): C 174.313 174.313 173.935 0.378 RESID 85 (Y): CA 58.121 58.121 54.489 3.632 RESID 85 (Y): CB 40.540 40.540 40.589 -0.049 RESID 85 (Y): H 8.886 8.886 8.726 0.160 RESID 86 (V): N 122.593 122.593 124.100 -1.507 RESID 86 (V): HA 4.755 4.755 4.036 0.719 RESID 86 (V): C 176.531 176.531 176.077 0.454 RESID 86 (V): CA 59.999 59.999 60.605 -0.606 RESID 86 (V): CB 33.419 33.419 33.239 0.180 RESID 86 (V): H 9.473 9.473 7.951 1.522 RESID 87 (V): N 124.298 124.298 124.680 -0.382 RESID 87 (V): HA 3.787 3.787 4.178 -0.391 RESID 87 (V): C 174.735 174.735 175.207 -0.472 RESID 87 (V): CA 63.726 63.726 62.413 1.313 RESID 87 (V): CB 32.723 32.723 32.110 0.613 RESID 87 (V): H 7.864 7.864 8.292 -0.428 RESID 88 (N): N 123.146 123.146 126.165 -3.019 RESID 88 (N): HA 4.774 4.774 5.068 -0.294 RESID 88 (N): C 172.900 172.900 173.204 -0.304 RESID 88 (N): CA 51.332 51.332 52.897 -1.565 RESID 88 (N): CB 40.773 40.773 40.418 0.355 RESID 88 (N): H 7.786 7.786 8.427 -0.641 N HA C CA CB H RESID 4 (S): 0.041 -0.434 1.596 0.357 -1.952 0.185 RESID 5 (H): -1.851 -0.329 -0.146 -0.482 -2.370 0.171 RESID 6 (H): -2.088 0.057 -0.877 -0.300 -1.552 0.055 RESID 7 (H): 0.685 0.113 -1.345 -0.634 -1.470 0.586 RESID 8 (H): -2.128 0.295 -1.777 -2.523 -0.924 0.342 RESID 9 (H): 3.259 -0.086 -2.445 -1.308 -1.137 0.548 RESID 10 (H): 1.388 0.185 -1.462 -2.083 -1.787 -0.041 RESID 11 (G): 3.393 ----- 0.438 0.743 ----- 0.354 RESID 12 (S): 0.806 0.102 0.726 -0.549 0.359 0.053 RESID 13 (M): -1.751 -0.174 1.629 0.114 -0.623 -0.125 RESID 14 (S): -3.487 -0.536 0.504 ----- ----- -0.282 RESID 15 (E): -3.719 -0.579 -0.023 0.175 -1.678 -0.710 RESID 16 (Y): 4.329 0.032 0.645 0.810 0.314 0.127 RESID 17 (I): -5.628 0.151 0.868 -0.478 0.682 0.831 RESID 18 (R): -6.215 -0.488 -0.153 1.170 0.325 0.231 RESID 19 (V): 2.488 -0.233 -0.521 0.578 -0.214 0.691 RESID 20 (T): 4.392 0.160 -2.154 -1.881 -0.043 0.609 RESID 21 (E): 1.056 0.756 -0.792 -2.051 -1.290 0.007 RESID 22 (D): -0.613 -0.101 -1.909 0.334 -0.382 0.421 RESID 23 (E): 0.666 0.007 -0.157 0.319 0.411 0.415 RESID 24 (N): -1.151 0.158 -0.748 -0.159 0.908 0.571 RESID 25 (D): -1.901 0.220 0.200 -1.284 -2.203 0.317 RESID 26 (E): 4.462 0.051 ----- -0.070 -0.794 0.368 RESID 27 (P): ----- 0.168 0.493 -0.365 1.781 ----- RESID 28 (I): -6.591 0.254 1.196 -0.450 0.466 1.348 RESID 29 (E): -7.160 -0.243 0.077 0.463 -1.051 -0.118 RESID 30 (I): 5.932 -0.020 ----- -1.779 -0.975 0.812 RESID 31 (P): ----- -0.276 -0.536 -0.078 0.089 ----- RESID 32 (S): -2.048 -0.063 1.235 -0.293 -0.014 -0.455 RESID 33 (E): -1.711 -0.126 1.729 ----- -0.811 0.486 RESID 34 (D): 4.285 -0.241 -1.694 0.407 -0.568 0.348 RESID 35 (D): -3.739 0.003 0.370 -2.835 -0.883 -0.721 RESID 36 (G): 1.048 ----- 1.085 0.393 ----- 0.613 RESID 37 (T): -0.287 -0.205 2.128 -0.282 0.607 0.160 RESID 38 (V): -2.764 -0.072 0.831 -0.012 0.354 -0.002 RESID 39 (L): -0.569 0.236 0.502 -0.549 -1.946 -0.183 RESID 40 (L): 0.664 -0.135 -0.039 0.886 -0.512 -0.136 RESID 41 (S): -0.235 0.118 0.609 -1.020 -0.651 0.431 RESID 42 (T): 3.297 -0.096 0.480 -0.175 -0.994 -0.007 RESID 43 (V): -0.107 -0.086 1.133 0.248 0.284 -0.145 RESID 44 (T): 2.966 -0.162 0.867 0.069 0.173 1.474 RESID 45 (A): -2.245 -0.046 -0.107 0.198 -0.579 0.012 RESID 46 (Q): -0.687 -0.166 -1.075 -0.466 -1.069 -0.642 RESID 47 (F): -0.843 -0.040 ----- 1.161 1.138 0.860 RESID 48 (P): ----- 0.014 1.136 0.839 -0.810 ----- RESID 49 (G): 1.709 ----- 0.945 0.041 ----- 0.286 RESID 50 (A): 1.424 -0.459 1.336 1.389 1.383 0.746 RESID 51 (C): -8.686 -0.017 -0.711 -2.380 -0.155 0.711 RESID 52 (G): -1.408 ----- -1.406 0.318 ----- -0.732 RESID 53 (L): -5.005 -0.022 -0.919 1.164 4.728 0.565 RESID 54 (R): -1.290 1.144 -0.989 -0.300 0.485 1.110 RESID 55 (Y): -2.462 0.066 -2.060 -1.886 0.645 0.607 RESID 56 (R): -3.008 -0.471 1.494 0.658 -1.370 0.576 RESID 57 (N): 3.662 -0.358 ----- 1.067 -2.271 -0.305 RESID 58 (P): ----- -0.164 -0.607 -0.604 0.339 ----- RESID 59 (V): 2.374 -0.023 -0.335 -0.329 1.052 -0.033 RESID 60 (S): -1.125 0.172 0.929 -0.946 1.809 -0.199 RESID 61 (Q): -0.554 -0.212 -0.441 0.215 -0.140 0.552 RESID 62 (C): -0.028 -0.171 0.268 1.339 -1.538 0.224 RESID 63 (M): 4.422 -0.781 1.575 0.371 1.194 0.567 RESID 64 (R): 3.620 -0.140 -0.968 -2.025 2.362 1.075 RESID 65 (G): 16.939 ----- 1.085 ----- ----- 0.274 RESID 66 (V): 3.611 0.413 0.888 -0.694 0.184 0.442 RESID 67 (R): 3.553 -0.530 -0.681 3.453 -0.967 1.389 RESID 68 (L): 3.505 0.508 0.970 -0.111 0.257 -0.310 RESID 69 (V): 0.470 -0.094 0.866 -0.253 1.103 0.459 RESID 70 (E): 3.260 -0.062 -0.269 -0.545 -1.159 0.361 RESID 71 (G): 15.662 ----- -0.514 0.637 ----- 0.242 RESID 72 (I): -0.089 -0.079 -1.085 -0.585 0.967 0.428 RESID 73 (L): -0.725 0.256 -0.969 0.439 1.716 0.745 RESID 74 (H): -6.855 -0.084 -0.777 -0.954 -1.325 -0.325 RESID 75 (A): -3.281 -2.134 ----- 1.215 -1.914 0.182 RESID 76 (P): ----- 0.093 -0.001 0.462 -0.023 ----- RESID 77 (D): 5.311 -0.322 0.422 1.869 -0.553 0.111 RESID 78 (A): -2.971 -0.059 -0.075 0.241 -1.377 0.460 RESID 79 (G): 2.466 ----- -1.691 -0.896 ----- 0.643 RESID 80 (W): -4.035 -0.341 2.608 0.324 0.815 -0.163 RESID 81 (G): -1.759 ----- 1.635 0.906 ----- -0.078 RESID 82 (N): 1.313 -0.339 0.238 -0.371 -0.556 0.356 RESID 83 (L): 1.676 -0.845 -1.029 1.810 -1.160 -0.817 RESID 84 (V): -0.063 -0.373 0.439 1.490 -2.063 0.108 RESID 85 (Y): 0.898 -0.663 0.378 3.632 -0.049 0.160 RESID 86 (V): -1.507 0.719 0.454 -0.606 0.180 1.522 RESID 87 (V): -0.382 -0.391 -0.472 1.313 0.613 -0.428 RESID 88 (N): -3.019 -0.294 -0.304 -1.565 0.355 -0.641 DATA CS_STAT_INFO N RMS: 4.045 ppm Count: 80 Average Difference: -0.166 +/- 4.067 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 95 Average Difference: 0.064 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 81 Average Difference: -0.021 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 83 Average Difference: 0.046 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 76 Average Difference: 0.235 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 80 Average Difference: -0.259 +/- 0.505 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.542 -0.781 RESID 3 (G): CA 45.130 45.130 44.794 0.336 RESID 4 (S): N 115.011 115.011 117.439 -2.428 RESID 4 (S): HA 4.304 4.304 4.249 0.055 RESID 4 (S): C 174.600 174.600 173.736 0.864 RESID 4 (S): CA 57.900 57.900 58.344 -0.444 RESID 4 (S): CB 63.800 63.800 63.505 0.295 RESID 4 (S): H 8.185 8.185 8.075 0.110 RESID 5 (H): N 120.326 120.326 122.881 -2.555 RESID 5 (H): HA 4.602 4.602 4.599 0.003 RESID 5 (H): C 174.200 174.200 174.173 0.027 RESID 5 (H): CA 55.268 55.268 55.252 0.016 RESID 5 (H): CB 29.000 29.000 31.400 -2.400 RESID 5 (H): H 8.641 8.641 8.409 0.232 RESID 6 (H): N 119.478 119.478 122.483 -3.005 RESID 6 (H): HA 4.627 4.627 4.478 0.149 RESID 6 (H): C 174.100 174.100 175.084 -0.984 RESID 6 (H): CA 55.268 55.268 56.823 -1.555 RESID 6 (H): CB 29.300 29.300 30.158 -0.858 RESID 6 (H): H 8.555 8.555 8.457 0.098 RESID 7 (H): N 120.507 120.507 123.674 -3.167 RESID 7 (H): HA 4.581 4.581 4.680 -0.099 RESID 7 (H): C 174.100 174.100 175.393 -1.293 RESID 7 (H): CA 55.268 55.268 55.127 0.141 RESID 7 (H): CB 29.300 29.300 32.331 -3.031 RESID 7 (H): H 8.777 8.777 8.623 0.154 RESID 8 (H): N 120.616 120.616 122.108 -1.492 RESID 8 (H): HA 4.600 4.600 4.352 0.248 RESID 8 (H): C 174.200 174.200 176.562 -2.362 RESID 8 (H): CA 55.268 55.268 58.465 -3.197 RESID 8 (H): CB 29.300 29.300 30.123 -0.823 RESID 8 (H): H 8.777 8.777 8.391 0.386 RESID 9 (H): N 121.131 121.131 118.035 3.096 RESID 9 (H): HA 4.580 4.580 4.100 0.480 RESID 9 (H): C 173.990 173.990 176.667 -2.677 RESID 9 (H): CA 55.000 55.000 58.222 -3.222 RESID 9 (H): CB 29.400 29.400 29.731 -0.331 RESID 9 (H): H 8.785 8.785 8.124 0.661 RESID 10 (H): N 121.437 121.437 118.163 3.274 RESID 10 (H): HA 4.594 4.594 4.280 0.314 RESID 10 (H): C 174.577 174.577 176.298 -1.721 RESID 10 (H): CA 55.268 55.268 57.731 -2.463 RESID 10 (H): CB 28.900 28.900 30.080 -1.180 RESID 10 (H): H 8.769 8.769 7.586 1.183 RESID 11 (G): N 111.579 111.579 107.069 4.510 RESID 11 (G): C 174.184 174.184 172.645 1.539 RESID 11 (G): CA 45.340 45.340 44.629 0.711 RESID 11 (G): H 8.559 8.559 7.760 0.799 RESID 12 (S): N 115.987 115.987 116.416 -0.429 RESID 12 (S): HA 4.407 4.407 4.703 -0.296 RESID 12 (S): C 174.817 174.817 173.938 0.879 RESID 12 (S): CA 58.529 58.529 57.049 1.480 RESID 12 (S): CB 63.780 63.780 65.140 -1.360 RESID 12 (S): H 8.353 8.353 7.993 0.360 RESID 13 (M): N 121.805 121.805 120.828 0.977 RESID 13 (M): HA 4.521 4.521 4.573 -0.052 RESID 13 (M): C 176.003 176.003 175.024 0.979 RESID 13 (M): CA 55.503 55.503 55.869 -0.366 RESID 13 (M): CB 32.843 32.843 33.229 -0.386 RESID 13 (M): H 8.432 8.432 8.361 0.071 RESID 14 (S): N 116.515 116.515 117.217 -0.702 RESID 14 (S): HA 4.265 4.265 4.447 -0.182 RESID 14 (S): C 174.055 174.055 174.366 -0.311 RESID 14 (S): H 8.205 8.205 8.318 -0.113 RESID 15 (E): N 122.455 122.455 125.020 -2.565 RESID 15 (E): HA 4.235 4.235 4.658 -0.423 RESID 15 (E): C 174.900 174.900 175.853 -0.953 RESID 15 (E): CA 55.628 55.628 55.633 -0.005 RESID 15 (E): CB 30.225 30.225 31.342 -1.117 RESID 15 (E): H 8.292 8.292 8.809 -0.517 RESID 16 (Y): N 118.896 118.896 116.078 2.818 RESID 16 (Y): HA 5.061 5.061 4.867 0.194 RESID 16 (Y): C 174.935 174.935 174.139 0.796 RESID 16 (Y): CA 56.712 56.712 56.164 0.548 RESID 16 (Y): CB 41.507 41.507 40.534 0.973 RESID 16 (Y): H 7.955 7.955 8.025 -0.070 RESID 17 (I): N 115.711 115.711 121.392 -5.681 RESID 17 (I): HA 4.549 4.549 4.302 0.247 RESID 17 (I): C 174.747 174.747 173.817 0.930 RESID 17 (I): CA 59.442 59.442 59.810 -0.368 RESID 17 (I): CB 40.859 40.859 40.019 0.840 RESID 17 (I): H 8.890 8.890 8.006 0.884 RESID 18 (R): N 123.175 123.175 129.201 -6.026 RESID 18 (R): HA 4.880 4.880 5.327 -0.447 RESID 18 (R): C 174.988 174.988 175.152 -0.164 RESID 18 (R): CA 55.844 55.844 54.736 1.109 RESID 18 (R): CB 31.730 31.730 31.355 0.375 RESID 18 (R): H 8.636 8.636 8.330 0.306 RESID 19 (V): N 122.554 122.554 120.013 2.541 RESID 19 (V): HA 5.464 5.464 5.667 -0.203 RESID 19 (V): C 173.984 173.984 174.445 -0.461 RESID 19 (V): CA 59.894 59.894 59.295 0.599 RESID 19 (V): CB 35.709 35.709 36.049 -0.340 RESID 19 (V): H 8.916 8.916 8.225 0.691 RESID 20 (T): N 118.638 118.638 114.527 4.111 RESID 20 (T): HA 5.081 5.081 4.885 0.196 RESID 20 (T): C 172.312 172.312 174.418 -2.106 RESID 20 (T): CA 57.731 57.731 59.533 -1.802 RESID 20 (T): CB 71.835 71.835 71.820 0.015 RESID 20 (T): H 8.794 8.794 8.157 0.637 RESID 21 (E): N 124.307 124.307 123.735 0.572 RESID 21 (E): HA 4.174 4.174 2.933 1.241 RESID 21 (E): C 175.258 175.258 175.712 -0.454 RESID 21 (E): CA 56.900 56.900 58.931 -2.031 RESID 21 (E): CB 28.952 28.952 30.100 -1.148 RESID 21 (E): H 8.792 8.792 8.719 0.073 RESID 22 (D): N 117.282 117.282 115.876 1.406 RESID 22 (D): HA 4.604 4.604 4.793 -0.189 RESID 22 (D): C 175.387 175.387 177.156 -1.769 RESID 22 (D): CA 53.465 53.465 52.733 0.732 RESID 22 (D): CB 42.875 42.875 44.127 -1.252 RESID 22 (D): H 7.932 7.932 7.411 0.521 RESID 23 (E): N 123.785 123.785 120.296 3.489 RESID 23 (E): HA 3.938 3.938 3.958 -0.020 RESID 23 (E): C 176.062 176.062 176.897 -0.835 RESID 23 (E): CA 59.442 59.442 59.148 0.294 RESID 23 (E): CB 29.436 29.436 29.476 -0.040 RESID 23 (E): H 9.232 9.232 8.765 0.467 RESID 24 (N): N 115.807 115.807 117.106 -1.299 RESID 24 (N): HA 4.688 4.688 4.590 0.098 RESID 24 (N): C 174.636 174.636 175.118 -0.482 RESID 24 (N): CA 53.898 53.898 54.182 -0.284 RESID 24 (N): CB 38.903 38.903 38.514 0.389 RESID 24 (N): H 8.694 8.694 8.169 0.525 RESID 25 (D): N 119.629 119.629 119.077 0.552 RESID 25 (D): HA 4.955 4.955 4.743 0.212 RESID 25 (D): C 175.269 175.269 175.254 0.015 RESID 25 (D): CA 52.190 52.190 53.324 -1.134 RESID 25 (D): CB 40.792 40.792 42.670 -1.878 RESID 25 (D): H 7.987 7.987 7.590 0.397 RESID 26 (E): N 123.692 123.692 122.196 1.496 RESID 26 (E): HA 4.522 4.522 4.376 0.146 RESID 26 (E): CA 54.120 54.120 55.272 -1.152 RESID 26 (E): CB 28.899 28.899 29.687 -0.788 RESID 26 (E): H 8.718 8.718 8.495 0.223 RESID 27 (P): HA 4.729 4.729 4.454 0.275 RESID 27 (P): C 176.126 176.126 175.706 0.420 RESID 27 (P): CA 62.351 62.351 62.880 -0.529 RESID 27 (P): CB 33.519 33.519 31.743 1.776 RESID 28 (I): N 118.646 118.646 125.199 -6.553 RESID 28 (I): HA 4.474 4.474 4.265 0.209 RESID 28 (I): C 175.181 175.181 174.543 0.638 RESID 28 (I): CA 59.448 59.448 59.542 -0.094 RESID 28 (I): CB 40.626 40.626 40.466 0.160 RESID 28 (I): H 9.244 9.244 8.015 1.229 RESID 29 (E): N 120.763 120.763 127.710 -6.947 RESID 29 (E): HA 4.905 4.905 5.201 -0.296 RESID 29 (E): C 175.739 175.739 175.704 0.035 RESID 29 (E): CA 55.288 55.288 54.618 0.670 RESID 29 (E): CB 29.040 29.040 30.297 -1.256 RESID 29 (E): H 8.220 8.220 8.394 -0.174 RESID 30 (I): N 124.950 124.950 118.678 6.272 RESID 30 (I): HA 4.746 4.746 4.762 -0.016 RESID 30 (I): CA 55.714 55.714 57.513 -1.799 RESID 30 (I): CB 38.853 38.853 39.415 -0.562 RESID 30 (I): H 9.307 9.307 8.465 0.842 RESID 31 (P): HA 4.383 4.383 4.609 -0.226 RESID 31 (P): C 175.768 175.768 176.378 -0.610 RESID 31 (P): CA 62.782 62.782 62.818 -0.036 RESID 31 (P): CB 32.367 32.367 32.058 0.309 RESID 32 (S): N 114.522 114.522 116.223 -1.701 RESID 32 (S): HA 4.567 4.567 4.608 -0.041 RESID 32 (S): C 175.170 175.170 173.835 1.335 RESID 32 (S): CA 56.211 56.211 56.440 -0.229 RESID 32 (S): CB 65.701 65.701 65.935 -0.234 RESID 32 (S): H 7.835 7.835 8.286 -0.451 RESID 33 (E): N 118.001 118.001 121.160 -3.159 RESID 33 (E): HA 4.293 4.293 4.261 0.032 RESID 33 (E): C 178.843 178.843 177.725 1.118 RESID 33 (E): CB 30.593 30.593 31.236 -0.643 RESID 33 (E): H 9.229 9.229 8.497 0.732 RESID 34 (D): N 122.097 122.097 122.333 -0.236 RESID 34 (D): HA 4.272 4.272 4.492 -0.220 RESID 34 (D): C 175.680 175.680 177.630 -1.950 RESID 34 (D): CA 56.962 56.962 56.957 0.005 RESID 34 (D): CB 40.086 40.086 40.908 -0.822 RESID 34 (D): H 9.067 9.067 8.891 0.176 RESID 35 (D): N 115.678 115.678 117.842 -2.164 RESID 35 (D): HA 4.495 4.495 4.544 -0.049 RESID 35 (D): C 177.470 177.470 177.226 0.244 RESID 35 (D): CA 52.916 52.916 56.232 -3.316 RESID 35 (D): CB 39.813 39.813 40.982 -1.169 RESID 35 (D): H 7.701 7.701 8.648 -0.947 RESID 36 (G): N 107.781 107.781 105.081 2.700 RESID 36 (G): C 175.387 175.387 173.808 1.579 RESID 36 (G): CA 45.526 45.526 45.352 0.174 RESID 36 (G): H 8.211 8.211 7.918 0.293 RESID 37 (T): N 113.224 113.224 111.930 1.294 RESID 37 (T): HA 4.787 4.787 4.978 -0.191 RESID 37 (T): C 175.874 175.874 173.575 2.299 RESID 37 (T): CA 61.569 61.569 61.243 0.326 RESID 37 (T): CB 71.292 71.292 71.538 -0.246 RESID 37 (T): H 7.890 7.890 7.725 0.165 RESID 38 (V): N 117.698 117.698 121.003 -3.305 RESID 38 (V): HA 4.347 4.347 4.455 -0.108 RESID 38 (V): C 175.187 175.187 174.515 0.672 RESID 38 (V): CA 61.037 61.037 60.971 0.066 RESID 38 (V): CB 35.474 35.474 34.806 0.668 RESID 38 (V): H 8.382 8.382 8.346 0.036 RESID 39 (L): N 126.182 126.182 127.450 -1.268 RESID 39 (L): HA 4.499 4.499 4.315 0.184 RESID 39 (L): C 178.655 178.655 178.285 0.370 RESID 39 (L): CA 54.994 54.994 55.109 -0.116 RESID 39 (L): CB 40.660 40.660 42.474 -1.813 RESID 39 (L): H 8.516 8.516 8.755 -0.239 RESID 40 (L): N 125.652 125.652 124.154 1.498 RESID 40 (L): HA 3.973 3.973 3.964 0.009 RESID 40 (L): C 178.620 178.620 179.039 -0.419 RESID 40 (L): CA 58.256 58.256 57.667 0.589 RESID 40 (L): CB 40.998 40.998 42.126 -1.127 RESID 40 (L): H 8.666 8.666 8.883 -0.217 RESID 41 (S): N 112.797 112.797 113.637 -0.840 RESID 41 (S): HA 4.359 4.359 4.215 0.144 RESID 41 (S): C 176.760 176.760 176.070 0.690 RESID 41 (S): CA 60.390 60.390 61.140 -0.750 RESID 41 (S): CB 62.032 62.032 63.081 -1.049 RESID 41 (S): H 8.758 8.758 8.219 0.539 RESID 42 (T): N 121.066 121.066 117.769 3.297 RESID 42 (T): HA 3.993 3.993 4.138 -0.145 RESID 42 (T): C 176.226 176.226 175.947 0.279 RESID 42 (T): CA 65.206 65.206 64.859 0.347 RESID 42 (T): CB 67.912 67.912 68.608 -0.696 RESID 42 (T): H 7.461 7.461 7.520 -0.059 RESID 43 (V): N 120.996 120.996 120.924 0.072 RESID 43 (V): HA 3.594 3.594 3.709 -0.115 RESID 43 (V): C 178.796 178.796 177.780 1.016 RESID 43 (V): CA 66.808 66.808 66.598 0.210 RESID 43 (V): CB 31.840 31.840 31.412 0.428 RESID 43 (V): H 7.288 7.288 7.506 -0.218 RESID 44 (T): N 113.305 113.305 111.799 1.506 RESID 44 (T): HA 4.202 4.202 4.377 -0.175 RESID 44 (T): C 176.337 176.337 175.466 0.871 RESID 44 (T): CA 64.358 64.358 64.042 0.316 RESID 44 (T): CB 68.969 68.969 68.317 0.653 RESID 44 (T): H 9.189 9.189 7.731 1.458 RESID 45 (A): N 121.618 121.618 123.869 -2.251 RESID 45 (A): HA 4.049 4.049 4.116 -0.067 RESID 45 (A): C 178.685 178.685 178.871 -0.186 RESID 45 (A): CA 54.626 54.626 54.515 0.111 RESID 45 (A): CB 18.277 18.277 18.997 -0.720 RESID 45 (A): H 7.274 7.274 7.302 -0.028 RESID 46 (Q): N 112.595 112.595 114.132 -1.537 RESID 46 (Q): HA 4.130 4.130 4.329 -0.199 RESID 46 (Q): C 174.823 174.823 175.793 -0.970 RESID 46 (Q): CA 55.250 55.250 55.713 -0.463 RESID 46 (Q): CB 29.920 29.920 30.452 -0.532 RESID 46 (Q): H 6.860 6.860 7.586 -0.726 RESID 47 (F): N 118.197 118.197 119.015 -0.818 RESID 47 (F): HA 4.965 4.965 5.101 -0.136 RESID 47 (F): CA 54.741 54.741 53.758 0.983 RESID 47 (F): CB 39.614 39.614 38.841 0.773 RESID 47 (F): H 8.344 8.344 7.580 0.764 RESID 48 (P): HA 4.440 4.440 4.515 -0.075 RESID 48 (P): C 178.626 178.626 177.719 0.907 RESID 48 (P): CA 64.340 64.340 63.538 0.801 RESID 48 (P): CB 31.446 31.446 32.213 -0.767 RESID 49 (G): N 111.697 111.697 110.874 0.823 RESID 49 (G): C 174.307 174.307 173.898 0.409 RESID 49 (G): CA 44.761 44.761 45.066 -0.305 RESID 49 (G): H 8.849 8.849 8.732 0.117 RESID 50 (A): N 122.602 122.602 121.892 0.710 RESID 50 (A): HA 3.828 3.828 4.562 -0.734 RESID 50 (A): C 177.534 177.534 176.091 1.443 RESID 50 (A): CA 53.406 53.406 51.972 1.434 RESID 50 (A): CB 20.390 20.390 19.007 1.383 RESID 50 (A): H 8.032 8.032 7.575 0.457 RESID 51 (C): N 114.410 114.410 123.046 -8.636 RESID 51 (C): HA 4.545 4.545 4.737 -0.192 RESID 51 (C): C 174.248 174.248 175.061 -0.813 RESID 51 (C): CA 57.407 57.407 58.895 -1.488 RESID 51 (C): CB 29.813 29.813 29.352 0.461 RESID 51 (C): H 9.094 9.094 8.577 0.517 RESID 52 (G): N 106.620 106.620 108.028 -1.408 RESID 52 (G): C 170.769 170.769 171.895 -1.126 RESID 52 (G): CA 44.961 44.961 44.411 0.550 RESID 52 (G): H 7.467 7.467 7.699 -0.232 RESID 53 (L): N 117.961 117.961 121.943 -3.982 RESID 53 (L): HA 5.345 5.345 5.166 0.179 RESID 53 (L): C 175.563 175.563 176.094 -0.531 RESID 53 (L): CA 53.652 53.652 53.594 0.058 RESID 53 (L): CB 48.585 48.585 45.781 2.804 RESID 53 (L): H 8.900 8.900 8.360 0.540 RESID 54 (R): N 119.739 119.739 120.771 -1.032 RESID 54 (R): HA 5.611 5.611 4.459 1.152 RESID 54 (R): C 173.638 173.638 174.443 -0.805 RESID 54 (R): CA 54.447 54.447 54.618 -0.171 RESID 54 (R): CB 34.538 34.538 34.003 0.535 RESID 54 (R): H 9.493 9.493 8.265 1.228 RESID 55 (Y): N 115.879 115.879 118.561 -2.682 RESID 55 (Y): HA 4.788 4.788 4.721 0.067 RESID 55 (Y): C 172.417 172.417 174.383 -1.966 RESID 55 (Y): CA 55.993 55.993 57.637 -1.644 RESID 55 (Y): CB 41.100 41.100 40.388 0.712 RESID 55 (Y): H 8.972 8.972 8.113 0.859 RESID 56 (R): N 121.380 121.380 123.981 -2.601 RESID 56 (R): HA 4.283 4.283 4.703 -0.420 RESID 56 (R): C 175.598 175.598 173.960 1.638 RESID 56 (R): CA 55.168 55.168 54.567 0.601 RESID 56 (R): CB 30.753 30.753 33.021 -2.268 RESID 56 (R): H 8.883 8.883 8.212 0.671 RESID 57 (N): N 127.980 127.980 125.606 2.374 RESID 57 (N): HA 4.808 4.808 5.269 -0.461 RESID 57 (N): CA 51.255 51.255 50.565 0.690 RESID 57 (N): CB 39.741 39.741 41.471 -1.730 RESID 57 (N): H 8.428 8.428 8.457 -0.029 RESID 58 (P): HA 4.293 4.293 4.444 -0.151 RESID 58 (P): C 177.241 177.241 177.447 -0.206 RESID 58 (P): CA 64.592 64.592 64.954 -0.362 RESID 58 (P): CB 32.288 32.288 31.874 0.414 RESID 59 (V): N 117.104 117.104 113.411 3.693 RESID 59 (V): HA 3.909 3.909 4.058 -0.149 RESID 59 (V): C 177.077 177.077 177.093 -0.016 RESID 59 (V): CA 64.722 64.722 64.172 0.550 RESID 59 (V): CB 31.961 31.961 31.604 0.357 RESID 59 (V): H 7.965 7.965 7.876 0.089 RESID 60 (S): N 113.119 113.119 114.242 -1.123 RESID 60 (S): HA 4.427 4.427 4.312 0.115 RESID 60 (S): C 175.252 175.252 174.955 0.297 RESID 60 (S): CA 58.314 58.314 58.450 -0.136 RESID 60 (S): CB 65.134 65.134 63.024 2.110 RESID 60 (S): H 7.691 7.691 7.764 -0.073 RESID 61 (Q): N 115.138 115.138 116.193 -1.055 RESID 61 (Q): HA 3.860 3.860 4.026 -0.166 RESID 61 (Q): C 174.882 174.882 175.225 -0.343 RESID 61 (Q): CA 57.336 57.336 57.083 0.253 RESID 61 (Q): CB 26.000 26.000 26.699 -0.699 RESID 61 (Q): H 8.309 8.309 7.899 0.410 RESID 62 (C): N 116.568 116.568 117.527 -0.959 RESID 62 (C): HA 4.532 4.532 4.645 -0.113 RESID 62 (C): C 174.242 174.242 173.755 0.487 RESID 62 (C): CA 58.084 58.084 57.817 0.267 RESID 62 (C): CB 29.256 29.256 29.735 -0.479 RESID 62 (C): H 7.664 7.664 7.727 -0.063 RESID 63 (M): N 122.627 122.627 122.026 0.601 RESID 63 (M): HA 4.095 4.095 4.781 -0.686 RESID 63 (M): C 176.437 176.437 175.131 1.306 RESID 63 (M): CA 54.992 54.992 54.015 0.977 RESID 63 (M): CB 32.828 32.828 32.379 0.449 RESID 63 (M): H 8.733 8.733 8.308 0.425 RESID 64 (R): N 124.300 124.300 119.835 4.465 RESID 64 (R): HA 4.467 4.467 4.374 0.093 RESID 64 (R): C 174.618 174.618 175.548 -0.930 RESID 64 (R): CA 53.788 53.788 55.989 -2.201 RESID 64 (R): CB 33.535 33.535 31.151 2.385 RESID 64 (R): H 8.995 8.995 7.338 1.657 RESID 65 (G): N 122.716 122.716 105.930 16.786 RESID 65 (G): C 174.589 174.589 173.542 1.047 RESID 65 (G): H 8.474 8.474 8.145 0.329 RESID 66 (V): N 124.050 124.050 119.101 4.949 RESID 66 (V): HA 4.195 4.195 3.688 0.507 RESID 66 (V): C 176.220 176.220 175.288 0.932 RESID 66 (V): CA 62.477 62.477 63.145 -0.668 RESID 66 (V): CB 32.677 32.677 32.266 0.411 RESID 66 (V): H 8.313 8.313 7.750 0.563 RESID 67 (R): N 131.490 131.490 126.638 4.852 RESID 67 (R): HA 4.048 4.048 4.567 -0.519 RESID 67 (R): C 173.497 173.497 174.123 -0.626 RESID 67 (R): CA 58.376 58.376 54.585 3.791 RESID 67 (R): CB 30.932 30.932 31.058 -0.126 RESID 67 (R): H 9.314 9.314 7.925 1.389 RESID 68 (L): N 130.230 130.230 128.098 2.132 RESID 68 (L): HA 5.204 5.204 4.517 0.687 RESID 68 (L): C 175.950 175.950 175.047 0.903 RESID 68 (L): CA 53.814 53.814 54.277 -0.463 RESID 68 (L): CB 44.093 44.093 42.643 1.450 RESID 68 (L): H 8.299 8.299 8.789 -0.490 RESID 69 (V): N 127.090 127.090 127.852 -0.762 RESID 69 (V): HA 4.327 4.327 4.281 0.046 RESID 69 (V): C 176.155 176.155 175.052 1.103 RESID 69 (V): CA 61.354 61.354 61.163 0.191 RESID 69 (V): CB 35.105 35.105 33.384 1.721 RESID 69 (V): H 9.044 9.044 8.476 0.568 RESID 70 (E): N 128.672 128.672 126.381 2.291 RESID 70 (E): HA 3.916 3.916 3.923 -0.007 RESID 70 (E): C 175.891 175.891 176.466 -0.575 RESID 70 (E): CA 56.830 56.830 57.243 -0.413 RESID 70 (E): CB 27.190 27.190 27.637 -0.447 RESID 70 (E): H 9.646 9.646 9.396 0.250 RESID 71 (G): N 117.967 117.967 101.700 16.267 RESID 71 (G): C 173.327 173.327 174.426 -1.099 RESID 71 (G): CA 46.048 46.048 45.365 0.683 RESID 71 (G): H 8.417 8.417 8.177 0.240 RESID 72 (I): N 123.402 123.402 124.112 -0.710 RESID 72 (I): HA 4.237 4.237 4.334 -0.097 RESID 72 (I): C 174.882 174.882 176.110 -1.228 RESID 72 (I): CA 61.428 61.428 61.897 -0.469 RESID 72 (I): CB 38.851 38.851 37.647 1.204 RESID 72 (I): H 8.124 8.124 8.004 0.120 RESID 73 (L): N 129.380 129.380 130.407 -1.027 RESID 73 (L): HA 5.199 5.199 4.842 0.357 RESID 73 (L): C 175.932 175.932 177.183 -1.251 RESID 73 (L): CA 54.245 54.245 53.933 0.312 RESID 73 (L): CB 41.882 41.882 39.644 2.238 RESID 73 (L): H 9.353 9.353 8.673 0.680 RESID 74 (H): N 120.040 120.040 127.241 -7.201 RESID 74 (H): HA 4.611 4.611 4.641 -0.030 RESID 74 (H): C 172.371 172.371 173.227 -0.856 RESID 74 (H): CA 53.825 53.825 55.045 -1.220 RESID 74 (H): CB 30.851 30.851 32.023 -1.172 RESID 74 (H): H 8.541 8.541 9.168 -0.627 RESID 75 (A): N 125.980 125.980 129.386 -3.406 RESID 75 (A): HA 1.749 1.749 3.960 -2.211 RESID 75 (A): CA 49.937 49.937 48.782 1.155 RESID 75 (A): CB 15.948 15.948 17.765 -1.817 RESID 75 (A): H 8.413 8.413 8.224 0.189 RESID 76 (P): HA 4.282 4.282 4.148 0.134 RESID 76 (P): C 176.185 176.185 175.985 0.200 RESID 76 (P): CA 62.281 62.281 61.894 0.387 RESID 76 (P): CB 32.272 32.272 32.300 -0.028 RESID 77 (D): N 122.297 122.297 114.997 7.300 RESID 77 (D): HA 4.090 4.090 4.342 -0.252 RESID 77 (D): C 176.977 176.977 176.373 0.604 RESID 77 (D): CA 57.504 57.504 55.468 2.036 RESID 77 (D): CB 39.910 39.910 40.121 -0.211 RESID 77 (D): H 8.454 8.454 8.196 0.258 RESID 78 (A): N 118.586 118.586 121.242 -2.656 RESID 78 (A): HA 4.249 4.249 4.303 -0.054 RESID 78 (A): C 177.458 177.458 177.751 -0.293 RESID 78 (A): CA 52.724 52.724 52.182 0.542 RESID 78 (A): CB 18.746 18.746 19.910 -1.163 RESID 78 (A): H 8.032 8.032 7.602 0.430 RESID 79 (G): N 107.830 107.830 105.396 2.434 RESID 79 (G): C 172.928 172.928 174.188 -1.260 RESID 79 (G): CA 43.341 43.341 44.201 -0.860 RESID 79 (G): H 7.902 7.902 7.211 0.691 RESID 80 (W): N 119.474 119.474 123.106 -3.632 RESID 80 (W): HA 4.535 4.535 4.654 -0.119 RESID 80 (W): C 180.190 180.190 177.296 2.894 RESID 80 (W): CA 58.670 58.670 58.228 0.442 RESID 80 (W): CB 31.086 31.086 30.224 0.862 RESID 80 (W): H 8.389 8.389 8.485 -0.096 RESID 81 (G): N 103.130 103.130 104.938 -1.808 RESID 81 (G): C 174.110 174.110 172.515 1.595 RESID 81 (G): CA 45.879 45.879 45.019 0.860 RESID 81 (G): H 8.519 8.519 8.553 -0.034 RESID 82 (N): N 120.652 120.652 118.535 2.117 RESID 82 (N): HA 5.076 5.076 5.297 -0.221 RESID 82 (N): C 175.211 175.211 175.352 -0.141 RESID 82 (N): CA 51.985 51.985 52.193 -0.208 RESID 82 (N): CB 38.657 38.657 38.831 -0.174 RESID 82 (N): H 8.800 8.800 8.468 0.332 RESID 83 (L): N 118.129 118.129 118.023 0.106 RESID 83 (L): HA 4.129 4.129 4.854 -0.725 RESID 83 (L): C 174.442 174.442 174.739 -0.297 RESID 83 (L): CA 54.799 54.799 54.199 0.600 RESID 83 (L): CB 41.857 41.857 43.705 -1.848 RESID 83 (L): H 6.883 6.883 7.537 -0.654 RESID 84 (V): N 118.316 118.316 117.634 0.682 RESID 84 (V): HA 4.055 4.055 4.459 -0.404 RESID 84 (V): C 174.630 174.630 174.252 0.378 RESID 84 (V): CA 62.443 62.443 60.803 1.640 RESID 84 (V): CB 31.958 31.958 34.180 -2.222 RESID 84 (V): H 7.835 7.835 7.705 0.130 RESID 85 (Y): N 128.110 128.110 127.064 1.046 RESID 85 (Y): HA 4.697 4.697 5.411 -0.714 RESID 85 (Y): C 174.313 174.313 174.075 0.238 RESID 85 (Y): CA 58.121 58.121 54.355 3.766 RESID 85 (Y): CB 40.540 40.540 40.320 0.220 RESID 85 (Y): H 8.886 8.886 8.600 0.286 RESID 86 (V): N 122.593 122.593 123.920 -1.327 RESID 86 (V): HA 4.755 4.755 4.031 0.724 RESID 86 (V): C 176.531 176.531 175.871 0.660 RESID 86 (V): CA 59.999 59.999 60.764 -0.765 RESID 86 (V): CB 33.419 33.419 33.073 0.346 RESID 86 (V): H 9.473 9.473 7.912 1.561 RESID 87 (V): N 124.298 124.298 128.367 -4.069 RESID 87 (V): HA 3.787 3.787 3.938 -0.151 RESID 87 (V): C 174.735 174.735 175.660 -0.925 RESID 87 (V): CA 63.726 63.726 63.175 0.551 RESID 87 (V): CB 32.723 32.723 31.612 1.111 RESID 87 (V): H 7.864 7.864 8.330 -0.466 RESID 88 (N): N 123.146 123.146 123.364 -0.218 RESID 88 (N): HA 4.774 4.774 4.777 -0.003 RESID 88 (N): C 172.900 172.900 173.700 -0.800 RESID 88 (N): CA 51.332 51.332 51.933 -0.601 RESID 88 (N): CB 40.773 40.773 39.754 1.019 RESID 88 (N): H 7.786 7.786 8.046 -0.260 N HA C CA CB H RESID 4 (S): -2.428 0.055 0.864 -0.444 0.295 0.110 RESID 5 (H): -2.555 0.003 0.027 0.016 -2.400 0.232 RESID 6 (H): -3.005 0.149 -0.984 -1.555 -0.858 0.098 RESID 7 (H): -3.167 -0.099 -1.293 0.141 -3.031 0.154 RESID 8 (H): -1.492 0.248 -2.362 -3.197 -0.823 0.386 RESID 9 (H): 3.096 0.480 -2.677 -3.222 -0.331 0.661 RESID 10 (H): 3.274 0.314 -1.721 -2.463 -1.180 1.183 RESID 11 (G): 4.510 ----- 1.539 0.711 ----- 0.799 RESID 12 (S): -0.429 -0.296 0.879 1.480 -1.360 0.360 RESID 13 (M): 0.977 -0.052 0.979 -0.366 -0.386 0.071 RESID 14 (S): -0.702 -0.182 -0.311 ----- ----- -0.113 RESID 15 (E): -2.565 -0.423 -0.953 -0.005 -1.117 -0.517 RESID 16 (Y): 2.818 0.194 0.796 0.548 0.973 -0.070 RESID 17 (I): -5.681 0.247 0.930 -0.368 0.840 0.884 RESID 18 (R): -6.026 -0.447 -0.164 1.109 0.375 0.306 RESID 19 (V): 2.541 -0.203 -0.461 0.599 -0.340 0.691 RESID 20 (T): 4.111 0.196 -2.106 -1.802 0.015 0.637 RESID 21 (E): 0.572 1.241 -0.454 -2.031 -1.148 0.073 RESID 22 (D): 1.406 -0.189 -1.769 0.732 -1.252 0.521 RESID 23 (E): 3.489 -0.020 -0.835 0.294 -0.040 0.467 RESID 24 (N): -1.299 0.098 -0.482 -0.284 0.389 0.525 RESID 25 (D): 0.552 0.212 0.015 -1.134 -1.878 0.397 RESID 26 (E): 1.496 0.146 ----- -1.152 -0.788 0.223 RESID 27 (P): ----- 0.275 0.420 -0.529 1.776 ----- RESID 28 (I): -6.553 0.209 0.638 -0.094 0.160 1.229 RESID 29 (E): -6.947 -0.296 0.035 0.670 -1.256 -0.174 RESID 30 (I): 6.272 -0.016 ----- -1.799 -0.562 0.842 RESID 31 (P): ----- -0.226 -0.610 -0.036 0.309 ----- RESID 32 (S): -1.701 -0.041 1.335 -0.229 -0.234 -0.451 RESID 33 (E): -3.159 0.032 1.118 ----- -0.643 0.732 RESID 34 (D): -0.236 -0.220 -1.950 0.005 -0.822 0.176 RESID 35 (D): -2.164 -0.049 0.244 -3.316 -1.169 -0.947 RESID 36 (G): 2.700 ----- 1.579 0.174 ----- 0.293 RESID 37 (T): 1.294 -0.191 2.299 0.326 -0.246 0.165 RESID 38 (V): -3.305 -0.108 0.672 0.066 0.668 0.036 RESID 39 (L): -1.268 0.184 0.370 -0.116 -1.813 -0.239 RESID 40 (L): 1.498 0.009 -0.419 0.589 -1.127 -0.217 RESID 41 (S): -0.840 0.144 0.690 -0.750 -1.049 0.539 RESID 42 (T): 3.297 -0.145 0.279 0.347 -0.696 -0.059 RESID 43 (V): 0.072 -0.115 1.016 0.210 0.428 -0.218 RESID 44 (T): 1.506 -0.175 0.871 0.316 0.653 1.458 RESID 45 (A): -2.251 -0.067 -0.186 0.111 -0.720 -0.028 RESID 46 (Q): -1.537 -0.199 -0.970 -0.463 -0.532 -0.726 RESID 47 (F): -0.818 -0.136 ----- 0.983 0.773 0.764 RESID 48 (P): ----- -0.075 0.907 0.801 -0.767 ----- RESID 49 (G): 0.823 ----- 0.409 -0.305 ----- 0.117 RESID 50 (A): 0.710 -0.734 1.443 1.434 1.383 0.457 RESID 51 (C): -8.636 -0.192 -0.813 -1.488 0.461 0.517 RESID 52 (G): -1.408 ----- -1.126 0.550 ----- -0.232 RESID 53 (L): -3.982 0.179 -0.531 0.058 2.804 0.540 RESID 54 (R): -1.032 1.152 -0.805 -0.171 0.535 1.228 RESID 55 (Y): -2.682 0.067 -1.966 -1.644 0.712 0.859 RESID 56 (R): -2.601 -0.420 1.638 0.601 -2.268 0.671 RESID 57 (N): 2.374 -0.461 ----- 0.690 -1.730 -0.029 RESID 58 (P): ----- -0.151 -0.206 -0.362 0.414 ----- RESID 59 (V): 3.693 -0.149 -0.016 0.550 0.357 0.089 RESID 60 (S): -1.123 0.115 0.297 -0.136 2.110 -0.073 RESID 61 (Q): -1.055 -0.166 -0.343 0.253 -0.699 0.410 RESID 62 (C): -0.959 -0.113 0.487 0.267 -0.479 -0.063 RESID 63 (M): 0.601 -0.686 1.306 0.977 0.449 0.425 RESID 64 (R): 4.465 0.093 -0.930 -2.201 2.385 1.657 RESID 65 (G): 16.786 ----- 1.047 ----- ----- 0.329 RESID 66 (V): 4.949 0.507 0.932 -0.668 0.411 0.563 RESID 67 (R): 4.852 -0.519 -0.626 3.791 -0.126 1.389 RESID 68 (L): 2.132 0.687 0.903 -0.463 1.450 -0.490 RESID 69 (V): -0.762 0.046 1.103 0.191 1.721 0.568 RESID 70 (E): 2.291 -0.007 -0.575 -0.413 -0.447 0.250 RESID 71 (G): 16.267 ----- -1.099 0.683 ----- 0.240 RESID 72 (I): -0.710 -0.097 -1.228 -0.469 1.204 0.120 RESID 73 (L): -1.027 0.357 -1.251 0.312 2.238 0.680 RESID 74 (H): -7.201 -0.030 -0.856 -1.220 -1.172 -0.627 RESID 75 (A): -3.406 -2.211 ----- 1.155 -1.817 0.189 RESID 76 (P): ----- 0.134 0.200 0.387 -0.028 ----- RESID 77 (D): 7.300 -0.252 0.604 2.036 -0.211 0.258 RESID 78 (A): -2.656 -0.054 -0.293 0.542 -1.163 0.430 RESID 79 (G): 2.434 ----- -1.260 -0.860 ----- 0.691 RESID 80 (W): -3.632 -0.119 2.894 0.442 0.862 -0.096 RESID 81 (G): -1.808 ----- 1.595 0.860 ----- -0.034 RESID 82 (N): 2.117 -0.221 -0.141 -0.208 -0.174 0.332 RESID 83 (L): 0.106 -0.725 -0.297 0.600 -1.848 -0.654 RESID 84 (V): 0.682 -0.404 0.378 1.640 -2.222 0.130 RESID 85 (Y): 1.046 -0.714 0.238 3.766 0.220 0.286 RESID 86 (V): -1.327 0.724 0.660 -0.765 0.346 1.561 RESID 87 (V): -4.069 -0.151 -0.925 0.551 1.111 -0.466 RESID 88 (N): -0.218 -0.003 -0.800 -0.601 1.019 -0.260 DATA CS_STAT_INFO N RMS: 4.067 ppm Count: 80 Average Difference: -0.109 +/- 4.092 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 95 Average Difference: 0.034 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 81 Average Difference: 0.036 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 83 Average Difference: 0.053 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 76 Average Difference: 0.172 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 80 Average Difference: -0.290 +/- 0.522 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.912 -1.151 RESID 3 (G): CA 45.130 45.130 45.011 0.119 RESID 4 (S): N 115.011 115.011 117.666 -2.655 RESID 4 (S): HA 4.304 4.304 4.620 -0.316 RESID 4 (S): C 174.600 174.600 174.029 0.571 RESID 4 (S): CA 57.900 57.900 58.569 -0.669 RESID 4 (S): CB 63.800 63.800 63.616 0.184 RESID 4 (S): H 8.185 8.185 8.172 0.013 RESID 5 (H): N 120.326 120.326 124.278 -3.952 RESID 5 (H): HA 4.602 4.602 4.705 -0.103 RESID 5 (H): C 174.200 174.200 174.869 -0.669 RESID 5 (H): CA 55.268 55.268 55.736 -0.468 RESID 5 (H): CB 29.000 29.000 31.521 -2.521 RESID 5 (H): H 8.641 8.641 8.649 -0.008 RESID 6 (H): N 119.478 119.478 118.346 1.132 RESID 6 (H): HA 4.627 4.627 4.126 0.501 RESID 6 (H): C 174.100 174.100 174.483 -0.383 RESID 6 (H): CA 55.268 55.268 56.674 -1.406 RESID 6 (H): CB 29.300 29.300 28.555 0.745 RESID 6 (H): H 8.555 8.555 7.959 0.596 RESID 7 (H): N 120.507 120.507 118.086 2.421 RESID 7 (H): HA 4.581 4.581 4.484 0.097 RESID 7 (H): C 174.100 174.100 175.894 -1.794 RESID 7 (H): CA 55.268 55.268 57.767 -2.499 RESID 7 (H): CB 29.300 29.300 30.513 -1.213 RESID 7 (H): H 8.777 8.777 8.552 0.225 RESID 8 (H): N 120.616 120.616 118.472 2.144 RESID 8 (H): HA 4.600 4.600 4.546 0.054 RESID 8 (H): C 174.200 174.200 174.280 -0.080 RESID 8 (H): CA 55.268 55.268 56.662 -1.394 RESID 8 (H): CB 29.300 29.300 30.145 -0.845 RESID 8 (H): H 8.777 8.777 8.450 0.327 RESID 9 (H): N 121.131 121.131 115.648 5.483 RESID 9 (H): HA 4.580 4.580 4.551 0.029 RESID 9 (H): C 173.990 173.990 174.730 -0.740 RESID 9 (H): CA 55.000 55.000 55.227 -0.227 RESID 9 (H): CB 29.400 29.400 32.731 -3.331 RESID 9 (H): H 8.785 8.785 8.634 0.151 RESID 10 (H): N 121.437 121.437 117.830 3.607 RESID 10 (H): HA 4.594 4.594 4.691 -0.097 RESID 10 (H): C 174.577 174.577 174.311 0.266 RESID 10 (H): CA 55.268 55.268 55.046 0.222 RESID 10 (H): CB 28.900 28.900 31.055 -2.155 RESID 10 (H): H 8.769 8.769 8.528 0.241 RESID 11 (G): N 111.579 111.579 111.423 0.156 RESID 11 (G): C 174.184 174.184 174.315 -0.131 RESID 11 (G): CA 45.340 45.340 44.585 0.755 RESID 11 (G): H 8.559 8.559 8.441 0.118 RESID 12 (S): N 115.987 115.987 120.325 -4.338 RESID 12 (S): HA 4.407 4.407 4.347 0.060 RESID 12 (S): C 174.817 174.817 175.637 -0.820 RESID 12 (S): CA 58.529 58.529 60.594 -2.066 RESID 12 (S): CB 63.780 63.780 63.631 0.149 RESID 12 (S): H 8.353 8.353 8.526 -0.173 RESID 13 (M): N 121.805 121.805 119.865 1.940 RESID 13 (M): HA 4.521 4.521 4.439 0.082 RESID 13 (M): C 176.003 176.003 175.643 0.360 RESID 13 (M): CA 55.503 55.503 56.184 -0.681 RESID 13 (M): CB 32.843 32.843 33.054 -0.211 RESID 13 (M): H 8.432 8.432 8.174 0.258 RESID 14 (S): N 116.515 116.515 115.083 1.432 RESID 14 (S): HA 4.265 4.265 4.421 -0.156 RESID 14 (S): C 174.055 174.055 173.861 0.194 RESID 14 (S): H 8.205 8.205 7.694 0.511 RESID 15 (E): N 122.455 122.455 126.440 -3.985 RESID 15 (E): HA 4.235 4.235 4.606 -0.371 RESID 15 (E): C 174.900 174.900 175.220 -0.320 RESID 15 (E): CA 55.628 55.628 54.705 0.923 RESID 15 (E): CB 30.225 30.225 33.170 -2.945 RESID 15 (E): H 8.292 8.292 8.677 -0.385 RESID 16 (Y): N 118.896 118.896 118.396 0.500 RESID 16 (Y): HA 5.061 5.061 4.641 0.420 RESID 16 (Y): C 174.935 174.935 174.776 0.159 RESID 16 (Y): CA 56.712 56.712 56.527 0.185 RESID 16 (Y): CB 41.507 41.507 39.634 1.873 RESID 16 (Y): H 7.955 7.955 7.920 0.035 RESID 17 (I): N 115.711 115.711 121.534 -5.823 RESID 17 (I): HA 4.549 4.549 4.377 0.172 RESID 17 (I): C 174.747 174.747 174.215 0.532 RESID 17 (I): CA 59.442 59.442 59.915 -0.473 RESID 17 (I): CB 40.859 40.859 39.189 1.670 RESID 17 (I): H 8.890 8.890 7.873 1.017 RESID 18 (R): N 123.175 123.175 129.324 -6.149 RESID 18 (R): HA 4.880 4.880 5.317 -0.437 RESID 18 (R): C 174.988 174.988 174.910 0.078 RESID 18 (R): CA 55.844 55.844 54.737 1.107 RESID 18 (R): CB 31.730 31.730 31.407 0.323 RESID 18 (R): H 8.636 8.636 8.411 0.225 RESID 19 (V): N 122.554 122.554 120.154 2.400 RESID 19 (V): HA 5.464 5.464 5.713 -0.249 RESID 19 (V): C 173.984 173.984 174.842 -0.858 RESID 19 (V): CA 59.894 59.894 59.143 0.751 RESID 19 (V): CB 35.709 35.709 35.471 0.238 RESID 19 (V): H 8.916 8.916 8.161 0.755 RESID 20 (T): N 118.638 118.638 115.385 3.253 RESID 20 (T): HA 5.081 5.081 4.879 0.202 RESID 20 (T): C 172.312 172.312 175.068 -2.756 RESID 20 (T): CA 57.731 57.731 59.158 -1.427 RESID 20 (T): CB 71.835 71.835 71.110 0.725 RESID 20 (T): H 8.794 8.794 8.035 0.759 RESID 21 (E): N 124.307 124.307 123.173 1.134 RESID 21 (E): HA 4.174 4.174 3.258 0.916 RESID 21 (E): C 175.258 175.258 175.712 -0.454 RESID 21 (E): CA 56.900 56.900 59.196 -2.296 RESID 21 (E): CB 28.952 28.952 30.180 -1.228 RESID 21 (E): H 8.792 8.792 8.884 -0.092 RESID 22 (D): N 117.282 117.282 115.244 2.038 RESID 22 (D): HA 4.604 4.604 4.800 -0.196 RESID 22 (D): C 175.387 175.387 175.124 0.263 RESID 22 (D): CA 53.465 53.465 52.979 0.486 RESID 22 (D): CB 42.875 42.875 44.290 -1.415 RESID 22 (D): H 7.932 7.932 7.551 0.381 RESID 23 (E): N 123.785 123.785 118.153 5.632 RESID 23 (E): HA 3.938 3.938 4.063 -0.125 RESID 23 (E): C 176.062 176.062 176.774 -0.712 RESID 23 (E): CA 59.442 59.442 58.610 0.832 RESID 23 (E): CB 29.436 29.436 29.623 -0.187 RESID 23 (E): H 9.232 9.232 8.667 0.565 RESID 24 (N): N 115.807 115.807 117.760 -1.953 RESID 24 (N): HA 4.688 4.688 4.621 0.067 RESID 24 (N): C 174.636 174.636 175.575 -0.939 RESID 24 (N): CA 53.898 53.898 54.553 -0.655 RESID 24 (N): CB 38.903 38.903 38.166 0.737 RESID 24 (N): H 8.694 8.694 8.465 0.229 RESID 25 (D): N 119.629 119.629 120.150 -0.521 RESID 25 (D): HA 4.955 4.955 4.896 0.059 RESID 25 (D): C 175.269 175.269 174.848 0.421 RESID 25 (D): CA 52.190 52.190 53.175 -0.985 RESID 25 (D): CB 40.792 40.792 42.498 -1.706 RESID 25 (D): H 7.987 7.987 7.559 0.428 RESID 26 (E): N 123.692 123.692 118.300 5.392 RESID 26 (E): HA 4.522 4.522 4.606 -0.084 RESID 26 (E): CA 54.120 54.120 53.970 0.150 RESID 26 (E): CB 28.899 28.899 30.510 -1.611 RESID 26 (E): H 8.718 8.718 8.451 0.267 RESID 27 (P): HA 4.729 4.729 4.506 0.223 RESID 27 (P): C 176.126 176.126 175.679 0.447 RESID 27 (P): CA 62.351 62.351 62.946 -0.595 RESID 27 (P): CB 33.519 33.519 32.183 1.336 RESID 28 (I): N 118.646 118.646 124.825 -6.179 RESID 28 (I): HA 4.474 4.474 4.455 0.019 RESID 28 (I): C 175.181 175.181 173.728 1.453 RESID 28 (I): CA 59.448 59.448 58.734 0.714 RESID 28 (I): CB 40.626 40.626 41.030 -0.404 RESID 28 (I): H 9.244 9.244 7.955 1.289 RESID 29 (E): N 120.763 120.763 127.966 -7.203 RESID 29 (E): HA 4.905 4.905 4.976 -0.071 RESID 29 (E): C 175.739 175.739 175.634 0.105 RESID 29 (E): CA 55.288 55.288 54.867 0.420 RESID 29 (E): CB 29.040 29.040 30.056 -1.016 RESID 29 (E): H 8.220 8.220 8.483 -0.263 RESID 30 (I): N 124.950 124.950 118.735 6.215 RESID 30 (I): HA 4.746 4.746 4.722 0.024 RESID 30 (I): CA 55.714 55.714 57.473 -1.759 RESID 30 (I): CB 38.853 38.853 39.410 -0.556 RESID 30 (I): H 9.307 9.307 8.572 0.735 RESID 31 (P): HA 4.383 4.383 4.549 -0.166 RESID 31 (P): C 175.768 175.768 175.625 0.143 RESID 31 (P): CA 62.782 62.782 63.068 -0.286 RESID 31 (P): CB 32.367 32.367 31.946 0.421 RESID 32 (S): N 114.522 114.522 117.226 -2.704 RESID 32 (S): HA 4.567 4.567 4.726 -0.159 RESID 32 (S): C 175.170 175.170 173.900 1.270 RESID 32 (S): CA 56.211 56.211 56.693 -0.482 RESID 32 (S): CB 65.701 65.701 66.139 -0.438 RESID 32 (S): H 7.835 7.835 8.026 -0.191 RESID 33 (E): N 118.001 118.001 119.582 -1.581 RESID 33 (E): HA 4.293 4.293 4.432 -0.139 RESID 33 (E): C 178.843 178.843 177.089 1.754 RESID 33 (E): CB 30.593 30.593 30.995 -0.402 RESID 33 (E): H 9.229 9.229 8.662 0.567 RESID 34 (D): N 122.097 122.097 117.176 4.921 RESID 34 (D): HA 4.272 4.272 4.416 -0.144 RESID 34 (D): C 175.680 175.680 177.602 -1.922 RESID 34 (D): CA 56.962 56.962 56.643 0.319 RESID 34 (D): CB 40.086 40.086 40.771 -0.685 RESID 34 (D): H 9.067 9.067 8.593 0.474 RESID 35 (D): N 115.678 115.678 118.083 -2.405 RESID 35 (D): HA 4.495 4.495 4.449 0.046 RESID 35 (D): C 177.470 177.470 177.018 0.452 RESID 35 (D): CA 52.916 52.916 55.239 -2.322 RESID 35 (D): CB 39.813 39.813 40.818 -1.005 RESID 35 (D): H 7.701 7.701 8.290 -0.589 RESID 36 (G): N 107.781 107.781 106.154 1.627 RESID 36 (G): C 175.387 175.387 174.125 1.262 RESID 36 (G): CA 45.526 45.526 44.977 0.549 RESID 36 (G): H 8.211 8.211 7.414 0.797 RESID 37 (T): N 113.224 113.224 112.142 1.082 RESID 37 (T): HA 4.787 4.787 4.666 0.121 RESID 37 (T): C 175.874 175.874 173.676 2.198 RESID 37 (T): CA 61.569 61.569 61.207 0.362 RESID 37 (T): CB 71.292 71.292 70.834 0.458 RESID 37 (T): H 7.890 7.890 7.477 0.413 RESID 38 (V): N 117.698 117.698 120.002 -2.304 RESID 38 (V): HA 4.347 4.347 4.402 -0.055 RESID 38 (V): C 175.187 175.187 174.491 0.696 RESID 38 (V): CA 61.037 61.037 61.101 -0.064 RESID 38 (V): CB 35.474 35.474 35.213 0.261 RESID 38 (V): H 8.382 8.382 8.105 0.277 RESID 39 (L): N 126.182 126.182 126.596 -0.414 RESID 39 (L): HA 4.499 4.499 4.209 0.290 RESID 39 (L): C 178.655 178.655 177.880 0.775 RESID 39 (L): CA 54.994 54.994 55.135 -0.141 RESID 39 (L): CB 40.660 40.660 42.337 -1.677 RESID 39 (L): H 8.516 8.516 8.527 -0.011 RESID 40 (L): N 125.652 125.652 124.552 1.100 RESID 40 (L): HA 3.973 3.973 4.008 -0.035 RESID 40 (L): C 178.620 178.620 178.774 -0.154 RESID 40 (L): CA 58.256 58.256 57.475 0.781 RESID 40 (L): CB 40.998 40.998 41.575 -0.577 RESID 40 (L): H 8.666 8.666 8.771 -0.105 RESID 41 (S): N 112.797 112.797 112.377 0.420 RESID 41 (S): HA 4.359 4.359 4.223 0.136 RESID 41 (S): C 176.760 176.760 175.899 0.861 RESID 41 (S): CA 60.390 60.390 61.170 -0.780 RESID 41 (S): CB 62.032 62.032 62.800 -0.768 RESID 41 (S): H 8.758 8.758 8.330 0.428 RESID 42 (T): N 121.066 121.066 117.562 3.504 RESID 42 (T): HA 3.993 3.993 4.171 -0.178 RESID 42 (T): C 176.226 176.226 175.897 0.329 RESID 42 (T): CA 65.206 65.206 64.967 0.239 RESID 42 (T): CB 67.912 67.912 69.011 -1.099 RESID 42 (T): H 7.461 7.461 7.626 -0.165 RESID 43 (V): N 120.996 120.996 121.147 -0.151 RESID 43 (V): HA 3.594 3.594 3.610 -0.016 RESID 43 (V): C 178.796 178.796 177.312 1.484 RESID 43 (V): CA 66.808 66.808 66.515 0.293 RESID 43 (V): CB 31.840 31.840 31.834 0.006 RESID 43 (V): H 7.288 7.288 7.467 -0.179 RESID 44 (T): N 113.305 113.305 110.293 3.012 RESID 44 (T): HA 4.202 4.202 4.367 -0.165 RESID 44 (T): C 176.337 176.337 175.312 1.025 RESID 44 (T): CA 64.358 64.358 64.285 0.073 RESID 44 (T): CB 68.969 68.969 68.846 0.123 RESID 44 (T): H 9.189 9.189 7.689 1.500 RESID 45 (A): N 121.618 121.618 124.509 -2.891 RESID 45 (A): HA 4.049 4.049 3.983 0.066 RESID 45 (A): C 178.685 178.685 178.882 -0.197 RESID 45 (A): CA 54.626 54.626 54.367 0.259 RESID 45 (A): CB 18.277 18.277 18.753 -0.476 RESID 45 (A): H 7.274 7.274 7.181 0.093 RESID 46 (Q): N 112.595 112.595 113.970 -1.375 RESID 46 (Q): HA 4.130 4.130 4.298 -0.168 RESID 46 (Q): C 174.823 174.823 175.696 -0.873 RESID 46 (Q): CA 55.250 55.250 55.749 -0.499 RESID 46 (Q): CB 29.920 29.920 30.432 -0.512 RESID 46 (Q): H 6.860 6.860 7.624 -0.764 RESID 47 (F): N 118.197 118.197 119.083 -0.886 RESID 47 (F): HA 4.965 4.965 5.104 -0.139 RESID 47 (F): CA 54.741 54.741 53.943 0.798 RESID 47 (F): CB 39.614 39.614 39.134 0.480 RESID 47 (F): H 8.344 8.344 7.621 0.723 RESID 48 (P): HA 4.440 4.440 4.496 -0.056 RESID 48 (P): C 178.626 178.626 177.605 1.021 RESID 48 (P): CA 64.340 64.340 63.631 0.709 RESID 48 (P): CB 31.446 31.446 32.206 -0.760 RESID 49 (G): N 111.697 111.697 110.942 0.755 RESID 49 (G): C 174.307 174.307 173.772 0.535 RESID 49 (G): CA 44.761 44.761 45.152 -0.391 RESID 49 (G): H 8.849 8.849 8.659 0.190 RESID 50 (A): N 122.602 122.602 121.432 1.170 RESID 50 (A): HA 3.828 3.828 4.688 -0.860 RESID 50 (A): C 177.534 177.534 176.016 1.518 RESID 50 (A): CA 53.406 53.406 51.856 1.550 RESID 50 (A): CB 20.390 20.390 19.093 1.297 RESID 50 (A): H 8.032 8.032 7.547 0.485 RESID 51 (C): N 114.410 114.410 123.492 -9.082 RESID 51 (C): HA 4.545 4.545 4.627 -0.082 RESID 51 (C): C 174.248 174.248 175.108 -0.860 RESID 51 (C): CA 57.407 57.407 59.423 -2.016 RESID 51 (C): CB 29.813 29.813 29.862 -0.049 RESID 51 (C): H 9.094 9.094 8.339 0.755 RESID 52 (G): N 106.620 106.620 107.855 -1.235 RESID 52 (G): C 170.769 170.769 171.926 -1.157 RESID 52 (G): CA 44.961 44.961 44.463 0.498 RESID 52 (G): H 7.467 7.467 8.419 -0.952 RESID 53 (L): N 117.961 117.961 122.805 -4.844 RESID 53 (L): HA 5.345 5.345 5.405 -0.060 RESID 53 (L): C 175.563 175.563 176.554 -0.991 RESID 53 (L): CA 53.652 53.652 53.235 0.417 RESID 53 (L): CB 48.585 48.585 45.066 3.518 RESID 53 (L): H 8.900 8.900 8.324 0.576 RESID 54 (R): N 119.739 119.739 119.285 0.454 RESID 54 (R): HA 5.611 5.611 4.476 1.135 RESID 54 (R): C 173.638 173.638 174.746 -1.108 RESID 54 (R): CA 54.447 54.447 54.561 -0.114 RESID 54 (R): CB 34.538 34.538 33.486 1.052 RESID 54 (R): H 9.493 9.493 8.198 1.295 RESID 55 (Y): N 115.879 115.879 118.699 -2.820 RESID 55 (Y): HA 4.788 4.788 4.717 0.071 RESID 55 (Y): C 172.417 172.417 174.558 -2.141 RESID 55 (Y): CA 55.993 55.993 57.755 -1.762 RESID 55 (Y): CB 41.100 41.100 40.276 0.824 RESID 55 (Y): H 8.972 8.972 8.203 0.769 RESID 56 (R): N 121.380 121.380 123.883 -2.503 RESID 56 (R): HA 4.283 4.283 4.704 -0.421 RESID 56 (R): C 175.598 175.598 174.007 1.591 RESID 56 (R): CA 55.168 55.168 54.492 0.676 RESID 56 (R): CB 30.753 30.753 33.060 -2.307 RESID 56 (R): H 8.883 8.883 8.241 0.642 RESID 57 (N): N 127.980 127.980 125.467 2.513 RESID 57 (N): HA 4.808 4.808 5.282 -0.474 RESID 57 (N): CA 51.255 51.255 50.466 0.789 RESID 57 (N): CB 39.741 39.741 41.443 -1.702 RESID 57 (N): H 8.428 8.428 8.688 -0.260 RESID 58 (P): HA 4.293 4.293 4.496 -0.203 RESID 58 (P): C 177.241 177.241 177.236 0.005 RESID 58 (P): CA 64.592 64.592 64.785 -0.193 RESID 58 (P): CB 32.288 32.288 31.931 0.357 RESID 59 (V): N 117.104 117.104 112.934 4.170 RESID 59 (V): HA 3.909 3.909 3.962 -0.053 RESID 59 (V): C 177.077 177.077 176.882 0.195 RESID 59 (V): CA 64.722 64.722 64.549 0.173 RESID 59 (V): CB 31.961 31.961 31.779 0.182 RESID 59 (V): H 7.965 7.965 8.072 -0.107 RESID 60 (S): N 113.119 113.119 115.726 -2.607 RESID 60 (S): HA 4.427 4.427 4.375 0.052 RESID 60 (S): C 175.252 175.252 174.406 0.846 RESID 60 (S): CA 58.314 58.314 59.495 -1.181 RESID 60 (S): CB 65.134 65.134 63.364 1.770 RESID 60 (S): H 7.691 7.691 7.591 0.100 RESID 61 (Q): N 115.138 115.138 115.275 -0.137 RESID 61 (Q): HA 3.860 3.860 3.961 -0.101 RESID 61 (Q): C 174.882 174.882 175.227 -0.345 RESID 61 (Q): CA 57.336 57.336 57.044 0.292 RESID 61 (Q): CB 26.000 26.000 26.490 -0.490 RESID 61 (Q): H 8.309 8.309 8.336 -0.027 RESID 62 (C): N 116.568 116.568 117.051 -0.483 RESID 62 (C): HA 4.532 4.532 4.562 -0.030 RESID 62 (C): C 174.242 174.242 174.767 -0.525 RESID 62 (C): CA 58.084 58.084 58.402 -0.318 RESID 62 (C): CB 29.256 29.256 29.464 -0.208 RESID 62 (C): H 7.664 7.664 7.782 -0.118 RESID 63 (M): N 122.627 122.627 121.664 0.963 RESID 63 (M): HA 4.095 4.095 4.758 -0.663 RESID 63 (M): C 176.437 176.437 175.438 0.999 RESID 63 (M): CA 54.992 54.992 54.132 0.860 RESID 63 (M): CB 32.828 32.828 32.356 0.471 RESID 63 (M): H 8.733 8.733 8.457 0.276 RESID 64 (R): N 124.300 124.300 119.929 4.371 RESID 64 (R): HA 4.467 4.467 4.332 0.135 RESID 64 (R): C 174.618 174.618 176.004 -1.386 RESID 64 (R): CA 53.788 53.788 56.654 -2.866 RESID 64 (R): CB 33.535 33.535 31.474 2.061 RESID 64 (R): H 8.995 8.995 8.001 0.994 RESID 65 (G): N 122.716 122.716 106.766 15.950 RESID 65 (G): C 174.589 174.589 173.373 1.216 RESID 65 (G): H 8.474 8.474 8.297 0.177 RESID 66 (V): N 124.050 124.050 121.020 3.030 RESID 66 (V): HA 4.195 4.195 3.633 0.562 RESID 66 (V): C 176.220 176.220 175.686 0.534 RESID 66 (V): CA 62.477 62.477 62.880 -0.403 RESID 66 (V): CB 32.677 32.677 31.881 0.796 RESID 66 (V): H 8.313 8.313 7.633 0.679 RESID 67 (R): N 131.490 131.490 127.804 3.686 RESID 67 (R): HA 4.048 4.048 4.575 -0.527 RESID 67 (R): C 173.497 173.497 174.302 -0.805 RESID 67 (R): CA 58.376 58.376 54.700 3.676 RESID 67 (R): CB 30.932 30.932 32.059 -1.127 RESID 67 (R): H 9.314 9.314 7.945 1.369 RESID 68 (L): N 130.230 130.230 126.471 3.759 RESID 68 (L): HA 5.204 5.204 4.605 0.599 RESID 68 (L): C 175.950 175.950 174.914 1.036 RESID 68 (L): CA 53.814 53.814 54.037 -0.223 RESID 68 (L): CB 44.093 44.093 43.315 0.778 RESID 68 (L): H 8.299 8.299 8.581 -0.282 RESID 69 (V): N 127.090 127.090 126.110 0.980 RESID 69 (V): HA 4.327 4.327 4.464 -0.137 RESID 69 (V): C 176.155 176.155 174.954 1.201 RESID 69 (V): CA 61.354 61.354 60.622 0.732 RESID 69 (V): CB 35.105 35.105 34.349 0.756 RESID 69 (V): H 9.044 9.044 8.639 0.405 RESID 70 (E): N 128.672 128.672 125.474 3.198 RESID 70 (E): HA 3.916 3.916 3.959 -0.043 RESID 70 (E): C 175.891 175.891 175.927 -0.036 RESID 70 (E): CA 56.830 56.830 57.436 -0.606 RESID 70 (E): CB 27.190 27.190 27.974 -0.784 RESID 70 (E): H 9.646 9.646 9.371 0.275 RESID 71 (G): N 117.967 117.967 105.036 12.931 RESID 71 (G): C 173.327 173.327 174.499 -1.172 RESID 71 (G): CA 46.048 46.048 44.981 1.067 RESID 71 (G): H 8.417 8.417 8.420 -0.003 RESID 72 (I): N 123.402 123.402 124.420 -1.018 RESID 72 (I): HA 4.237 4.237 4.255 -0.018 RESID 72 (I): C 174.882 174.882 176.041 -1.159 RESID 72 (I): CA 61.428 61.428 61.749 -0.321 RESID 72 (I): CB 38.851 38.851 37.889 0.962 RESID 72 (I): H 8.124 8.124 8.036 0.088 RESID 73 (L): N 129.380 129.380 130.609 -1.229 RESID 73 (L): HA 5.199 5.199 4.729 0.470 RESID 73 (L): C 175.932 175.932 176.803 -0.871 RESID 73 (L): CA 54.245 54.245 54.272 -0.027 RESID 73 (L): CB 41.882 41.882 39.775 2.107 RESID 73 (L): H 9.353 9.353 8.259 1.094 RESID 74 (H): N 120.040 120.040 126.794 -6.754 RESID 74 (H): HA 4.611 4.611 4.660 -0.049 RESID 74 (H): C 172.371 172.371 173.400 -1.029 RESID 74 (H): CA 53.825 53.825 55.419 -1.593 RESID 74 (H): CB 30.851 30.851 32.543 -1.692 RESID 74 (H): H 8.541 8.541 8.716 -0.175 RESID 75 (A): N 125.980 125.980 129.619 -3.639 RESID 75 (A): HA 1.749 1.749 4.020 -2.271 RESID 75 (A): CA 49.937 49.937 49.144 0.793 RESID 75 (A): CB 15.948 15.948 18.027 -2.079 RESID 75 (A): H 8.413 8.413 8.256 0.157 RESID 76 (P): HA 4.282 4.282 4.388 -0.106 RESID 76 (P): C 176.185 176.185 176.307 -0.122 RESID 76 (P): CA 62.281 62.281 61.902 0.379 RESID 76 (P): CB 32.272 32.272 32.541 -0.269 RESID 77 (D): N 122.297 122.297 117.171 5.126 RESID 77 (D): HA 4.090 4.090 4.461 -0.371 RESID 77 (D): C 176.977 176.977 176.796 0.181 RESID 77 (D): CA 57.504 57.504 55.532 1.972 RESID 77 (D): CB 39.910 39.910 40.424 -0.514 RESID 77 (D): H 8.454 8.454 8.392 0.062 RESID 78 (A): N 118.586 118.586 121.198 -2.612 RESID 78 (A): HA 4.249 4.249 4.351 -0.102 RESID 78 (A): C 177.458 177.458 177.624 -0.166 RESID 78 (A): CA 52.724 52.724 52.562 0.162 RESID 78 (A): CB 18.746 18.746 20.168 -1.422 RESID 78 (A): H 8.032 8.032 7.654 0.378 RESID 79 (G): N 107.830 107.830 105.313 2.517 RESID 79 (G): C 172.928 172.928 174.138 -1.210 RESID 79 (G): CA 43.341 43.341 44.330 -0.989 RESID 79 (G): H 7.902 7.902 7.366 0.536 RESID 80 (W): N 119.474 119.474 123.777 -4.303 RESID 80 (W): HA 4.535 4.535 5.077 -0.542 RESID 80 (W): C 180.190 180.190 177.611 2.579 RESID 80 (W): CA 58.670 58.670 57.929 0.741 RESID 80 (W): CB 31.086 31.086 30.546 0.540 RESID 80 (W): H 8.389 8.389 8.612 -0.223 RESID 81 (G): N 103.130 103.130 105.730 -2.600 RESID 81 (G): C 174.110 174.110 172.831 1.279 RESID 81 (G): CA 45.879 45.879 44.707 1.172 RESID 81 (G): H 8.519 8.519 8.303 0.216 RESID 82 (N): N 120.652 120.652 118.421 2.231 RESID 82 (N): HA 5.076 5.076 5.352 -0.276 RESID 82 (N): C 175.211 175.211 175.301 -0.090 RESID 82 (N): CA 51.985 51.985 52.201 -0.216 RESID 82 (N): CB 38.657 38.657 38.376 0.281 RESID 82 (N): H 8.800 8.800 8.487 0.313 RESID 83 (L): N 118.129 118.129 116.870 1.259 RESID 83 (L): HA 4.129 4.129 4.863 -0.734 RESID 83 (L): C 174.442 174.442 174.583 -0.141 RESID 83 (L): CA 54.799 54.799 53.829 0.970 RESID 83 (L): CB 41.857 41.857 43.402 -1.545 RESID 83 (L): H 6.883 6.883 7.514 -0.631 RESID 84 (V): N 118.316 118.316 116.909 1.407 RESID 84 (V): HA 4.055 4.055 4.412 -0.357 RESID 84 (V): C 174.630 174.630 174.903 -0.273 RESID 84 (V): CA 62.443 62.443 61.986 0.457 RESID 84 (V): CB 31.958 31.958 32.675 -0.717 RESID 84 (V): H 7.835 7.835 7.780 0.055 RESID 85 (Y): N 128.110 128.110 125.946 2.164 RESID 85 (Y): HA 4.697 4.697 5.465 -0.768 RESID 85 (Y): C 174.313 174.313 174.887 -0.574 RESID 85 (Y): CA 58.121 58.121 54.950 3.171 RESID 85 (Y): CB 40.540 40.540 40.347 0.193 RESID 85 (Y): H 8.886 8.886 8.395 0.491 RESID 86 (V): N 122.593 122.593 125.190 -2.597 RESID 86 (V): HA 4.755 4.755 3.933 0.822 RESID 86 (V): C 176.531 176.531 176.086 0.445 RESID 86 (V): CA 59.999 59.999 60.324 -0.325 RESID 86 (V): CB 33.419 33.419 31.351 2.068 RESID 86 (V): H 9.473 9.473 8.002 1.471 RESID 87 (V): N 124.298 124.298 124.918 -0.620 RESID 87 (V): HA 3.787 3.787 3.987 -0.200 RESID 87 (V): C 174.735 174.735 175.302 -0.567 RESID 87 (V): CA 63.726 63.726 62.698 1.028 RESID 87 (V): CB 32.723 32.723 31.803 0.920 RESID 87 (V): H 7.864 7.864 8.030 -0.166 RESID 88 (N): N 123.146 123.146 125.716 -2.570 RESID 88 (N): HA 4.774 4.774 4.780 -0.006 RESID 88 (N): C 172.900 172.900 173.994 -1.094 RESID 88 (N): CA 51.332 51.332 52.212 -0.880 RESID 88 (N): CB 40.773 40.773 40.797 -0.024 RESID 88 (N): H 7.786 7.786 8.085 -0.299 N HA C CA CB H RESID 4 (S): -2.655 -0.316 0.571 -0.669 0.184 0.013 RESID 5 (H): -3.952 -0.103 -0.669 -0.468 -2.521 -0.008 RESID 6 (H): 1.132 0.501 -0.383 -1.406 0.745 0.596 RESID 7 (H): 2.421 0.097 -1.794 -2.499 -1.213 0.225 RESID 8 (H): 2.144 0.054 -0.080 -1.394 -0.845 0.327 RESID 9 (H): 5.483 0.029 -0.740 -0.227 -3.331 0.151 RESID 10 (H): 3.607 -0.097 0.266 0.222 -2.155 0.241 RESID 11 (G): 0.156 ----- -0.131 0.755 ----- 0.118 RESID 12 (S): -4.338 0.060 -0.820 -2.066 0.149 -0.173 RESID 13 (M): 1.940 0.082 0.360 -0.681 -0.211 0.258 RESID 14 (S): 1.432 -0.156 0.194 ----- ----- 0.511 RESID 15 (E): -3.985 -0.371 -0.320 0.923 -2.945 -0.385 RESID 16 (Y): 0.500 0.420 0.159 0.185 1.873 0.035 RESID 17 (I): -5.823 0.172 0.532 -0.473 1.670 1.017 RESID 18 (R): -6.149 -0.437 0.078 1.107 0.323 0.225 RESID 19 (V): 2.400 -0.249 -0.858 0.751 0.238 0.755 RESID 20 (T): 3.253 0.202 -2.756 -1.427 0.725 0.759 RESID 21 (E): 1.134 0.916 -0.454 -2.296 -1.228 -0.092 RESID 22 (D): 2.038 -0.196 0.263 0.486 -1.415 0.381 RESID 23 (E): 5.632 -0.125 -0.712 0.832 -0.187 0.565 RESID 24 (N): -1.953 0.067 -0.939 -0.655 0.737 0.229 RESID 25 (D): -0.521 0.059 0.421 -0.985 -1.706 0.428 RESID 26 (E): 5.392 -0.084 ----- 0.150 -1.611 0.267 RESID 27 (P): ----- 0.223 0.447 -0.595 1.336 ----- RESID 28 (I): -6.179 0.019 1.453 0.714 -0.404 1.289 RESID 29 (E): -7.203 -0.071 0.105 0.420 -1.016 -0.263 RESID 30 (I): 6.215 0.024 ----- -1.759 -0.556 0.735 RESID 31 (P): ----- -0.166 0.143 -0.286 0.421 ----- RESID 32 (S): -2.704 -0.159 1.270 -0.482 -0.438 -0.191 RESID 33 (E): -1.581 -0.139 1.754 ----- -0.402 0.567 RESID 34 (D): 4.921 -0.144 -1.922 0.319 -0.685 0.474 RESID 35 (D): -2.405 0.046 0.452 -2.322 -1.005 -0.589 RESID 36 (G): 1.627 ----- 1.262 0.549 ----- 0.797 RESID 37 (T): 1.082 0.121 2.198 0.362 0.458 0.413 RESID 38 (V): -2.304 -0.055 0.696 -0.064 0.261 0.277 RESID 39 (L): -0.414 0.290 0.775 -0.141 -1.677 -0.011 RESID 40 (L): 1.100 -0.035 -0.154 0.781 -0.577 -0.105 RESID 41 (S): 0.420 0.136 0.861 -0.780 -0.768 0.428 RESID 42 (T): 3.504 -0.178 0.329 0.239 -1.099 -0.165 RESID 43 (V): -0.151 -0.016 1.484 0.293 0.006 -0.179 RESID 44 (T): 3.012 -0.165 1.025 0.073 0.123 1.500 RESID 45 (A): -2.891 0.066 -0.197 0.259 -0.476 0.093 RESID 46 (Q): -1.375 -0.168 -0.873 -0.499 -0.512 -0.764 RESID 47 (F): -0.886 -0.139 ----- 0.798 0.480 0.723 RESID 48 (P): ----- -0.056 1.021 0.709 -0.760 ----- RESID 49 (G): 0.755 ----- 0.535 -0.391 ----- 0.190 RESID 50 (A): 1.170 -0.860 1.518 1.550 1.297 0.485 RESID 51 (C): -9.082 -0.082 -0.860 -2.016 -0.049 0.755 RESID 52 (G): -1.235 ----- -1.157 0.498 ----- -0.952 RESID 53 (L): -4.844 -0.060 -0.991 0.417 3.518 0.576 RESID 54 (R): 0.454 1.135 -1.108 -0.114 1.052 1.295 RESID 55 (Y): -2.820 0.071 -2.141 -1.762 0.824 0.769 RESID 56 (R): -2.503 -0.421 1.591 0.676 -2.307 0.642 RESID 57 (N): 2.513 -0.474 ----- 0.789 -1.702 -0.260 RESID 58 (P): ----- -0.203 0.005 -0.193 0.357 ----- RESID 59 (V): 4.170 -0.053 0.195 0.173 0.182 -0.107 RESID 60 (S): -2.607 0.052 0.846 -1.181 1.770 0.100 RESID 61 (Q): -0.137 -0.101 -0.345 0.292 -0.490 -0.027 RESID 62 (C): -0.483 -0.030 -0.525 -0.318 -0.208 -0.118 RESID 63 (M): 0.963 -0.663 0.999 0.860 0.471 0.276 RESID 64 (R): 4.371 0.135 -1.386 -2.866 2.061 0.994 RESID 65 (G): 15.950 ----- 1.216 ----- ----- 0.177 RESID 66 (V): 3.030 0.562 0.534 -0.403 0.796 0.679 RESID 67 (R): 3.686 -0.527 -0.805 3.676 -1.127 1.369 RESID 68 (L): 3.759 0.599 1.036 -0.223 0.778 -0.282 RESID 69 (V): 0.980 -0.137 1.201 0.732 0.756 0.405 RESID 70 (E): 3.198 -0.043 -0.036 -0.606 -0.784 0.275 RESID 71 (G): 12.931 ----- -1.172 1.067 ----- -0.003 RESID 72 (I): -1.018 -0.018 -1.159 -0.321 0.962 0.088 RESID 73 (L): -1.229 0.470 -0.871 -0.027 2.107 1.094 RESID 74 (H): -6.754 -0.049 -1.029 -1.593 -1.692 -0.175 RESID 75 (A): -3.639 -2.271 ----- 0.793 -2.079 0.157 RESID 76 (P): ----- -0.106 -0.122 0.379 -0.269 ----- RESID 77 (D): 5.126 -0.371 0.181 1.972 -0.514 0.062 RESID 78 (A): -2.612 -0.102 -0.166 0.162 -1.422 0.378 RESID 79 (G): 2.517 ----- -1.210 -0.989 ----- 0.536 RESID 80 (W): -4.303 -0.542 2.579 0.741 0.540 -0.223 RESID 81 (G): -2.600 ----- 1.279 1.172 ----- 0.216 RESID 82 (N): 2.231 -0.276 -0.090 -0.216 0.281 0.313 RESID 83 (L): 1.259 -0.734 -0.141 0.970 -1.545 -0.631 RESID 84 (V): 1.407 -0.357 -0.273 0.457 -0.717 0.055 RESID 85 (Y): 2.164 -0.768 -0.574 3.171 0.193 0.491 RESID 86 (V): -2.597 0.822 0.445 -0.325 2.068 1.471 RESID 87 (V): -0.620 -0.200 -0.567 1.028 0.920 -0.166 RESID 88 (N): -2.570 -0.006 -1.094 -0.880 -0.024 -0.299 DATA CS_STAT_INFO N RMS: 4.009 ppm Count: 80 Average Difference: -0.301 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 95 Average Difference: 0.045 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 81 Average Difference: 0.006 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 83 Average Difference: 0.048 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 76 Average Difference: 0.184 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 80 Average Difference: -0.276 +/- 0.493 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.950 -1.189 RESID 3 (G): CA 45.130 45.130 45.410 -0.280 RESID 4 (S): N 115.011 115.011 113.303 1.708 RESID 4 (S): HA 4.304 4.304 4.225 0.079 RESID 4 (S): C 174.600 174.600 174.562 0.038 RESID 4 (S): CA 57.900 57.900 59.496 -1.597 RESID 4 (S): CB 63.800 63.800 63.416 0.384 RESID 4 (S): H 8.185 8.185 8.225 -0.040 RESID 5 (H): N 120.326 120.326 119.815 0.511 RESID 5 (H): HA 4.602 4.602 4.436 0.166 RESID 5 (H): C 174.200 174.200 174.934 -0.734 RESID 5 (H): CA 55.268 55.268 56.596 -1.328 RESID 5 (H): CB 29.000 29.000 30.110 -1.110 RESID 5 (H): H 8.641 8.641 7.911 0.730 RESID 6 (H): N 119.478 119.478 115.778 3.700 RESID 6 (H): HA 4.627 4.627 4.005 0.622 RESID 6 (H): C 174.100 174.100 174.122 -0.022 RESID 6 (H): CA 55.268 55.268 56.810 -1.542 RESID 6 (H): CB 29.300 29.300 27.732 1.568 RESID 6 (H): H 8.555 8.555 7.825 0.730 RESID 7 (H): N 120.507 120.507 117.106 3.401 RESID 7 (H): HA 4.581 4.581 4.812 -0.231 RESID 7 (H): C 174.100 174.100 174.216 -0.116 RESID 7 (H): CA 55.268 55.268 54.821 0.447 RESID 7 (H): CB 29.300 29.300 32.674 -3.374 RESID 7 (H): H 8.777 8.777 8.064 0.713 RESID 8 (H): N 120.616 120.616 123.237 -2.621 RESID 8 (H): HA 4.600 4.600 4.439 0.161 RESID 8 (H): C 174.200 174.200 174.466 -0.266 RESID 8 (H): CA 55.268 55.268 56.715 -1.447 RESID 8 (H): CB 29.300 29.300 29.705 -0.405 RESID 8 (H): H 8.777 8.777 8.429 0.348 RESID 9 (H): N 121.131 121.131 121.323 -0.192 RESID 9 (H): HA 4.580 4.580 4.872 -0.292 RESID 9 (H): C 173.990 173.990 173.865 0.125 RESID 9 (H): CA 55.000 55.000 54.767 0.233 RESID 9 (H): CB 29.400 29.400 31.540 -2.140 RESID 9 (H): H 8.785 8.785 7.660 1.125 RESID 10 (H): N 121.437 121.437 119.404 2.033 RESID 10 (H): HA 4.594 4.594 4.899 -0.305 RESID 10 (H): C 174.577 174.577 174.884 -0.307 RESID 10 (H): CA 55.268 55.268 54.248 1.020 RESID 10 (H): CB 28.900 28.900 31.898 -2.998 RESID 10 (H): H 8.769 8.769 8.473 0.296 RESID 11 (G): N 111.579 111.579 108.458 3.121 RESID 11 (G): C 174.184 174.184 174.495 -0.311 RESID 11 (G): CA 45.340 45.340 45.374 -0.034 RESID 11 (G): H 8.559 8.559 8.620 -0.061 RESID 12 (S): N 115.987 115.987 117.790 -1.803 RESID 12 (S): HA 4.407 4.407 4.414 -0.007 RESID 12 (S): C 174.817 174.817 175.791 -0.974 RESID 12 (S): CA 58.529 58.529 60.667 -2.138 RESID 12 (S): CB 63.780 63.780 63.957 -0.177 RESID 12 (S): H 8.353 8.353 8.602 -0.249 RESID 13 (M): N 121.805 121.805 115.398 6.407 RESID 13 (M): HA 4.521 4.521 4.670 -0.149 RESID 13 (M): C 176.003 176.003 175.745 0.258 RESID 13 (M): CA 55.503 55.503 55.499 0.004 RESID 13 (M): CB 32.843 32.843 33.687 -0.844 RESID 13 (M): H 8.432 8.432 7.871 0.561 RESID 14 (S): N 116.515 116.515 116.749 -0.234 RESID 14 (S): HA 4.265 4.265 4.265 0.000 RESID 14 (S): C 174.055 174.055 174.386 -0.331 RESID 14 (S): H 8.205 8.205 7.828 0.377 RESID 15 (E): N 122.455 122.455 122.383 0.072 RESID 15 (E): HA 4.235 4.235 4.635 -0.400 RESID 15 (E): C 174.900 174.900 175.498 -0.598 RESID 15 (E): CA 55.628 55.628 55.215 0.413 RESID 15 (E): CB 30.225 30.225 32.047 -1.822 RESID 15 (E): H 8.292 8.292 8.790 -0.498 RESID 16 (Y): N 118.896 118.896 114.994 3.902 RESID 16 (Y): HA 5.061 5.061 5.102 -0.041 RESID 16 (Y): C 174.935 174.935 175.029 -0.094 RESID 16 (Y): CA 56.712 56.712 55.606 1.106 RESID 16 (Y): CB 41.507 41.507 40.660 0.847 RESID 16 (Y): H 7.955 7.955 7.901 0.054 RESID 17 (I): N 115.711 115.711 123.098 -7.387 RESID 17 (I): HA 4.549 4.549 4.285 0.264 RESID 17 (I): C 174.747 174.747 174.208 0.539 RESID 17 (I): CA 59.442 59.442 60.047 -0.605 RESID 17 (I): CB 40.859 40.859 38.967 1.892 RESID 17 (I): H 8.890 8.890 7.935 0.955 RESID 18 (R): N 123.175 123.175 129.242 -6.067 RESID 18 (R): HA 4.880 4.880 5.341 -0.461 RESID 18 (R): C 174.988 174.988 175.218 -0.230 RESID 18 (R): CA 55.844 55.844 54.742 1.102 RESID 18 (R): CB 31.730 31.730 31.232 0.498 RESID 18 (R): H 8.636 8.636 8.322 0.314 RESID 19 (V): N 122.554 122.554 119.775 2.779 RESID 19 (V): HA 5.464 5.464 5.639 -0.175 RESID 19 (V): C 173.984 173.984 174.834 -0.850 RESID 19 (V): CA 59.894 59.894 60.145 -0.251 RESID 19 (V): CB 35.709 35.709 36.178 -0.469 RESID 19 (V): H 8.916 8.916 8.134 0.782 RESID 20 (T): N 118.638 118.638 115.858 2.780 RESID 20 (T): HA 5.081 5.081 4.868 0.213 RESID 20 (T): C 172.312 172.312 174.324 -2.012 RESID 20 (T): CA 57.731 57.731 59.308 -1.577 RESID 20 (T): CB 71.835 71.835 71.112 0.723 RESID 20 (T): H 8.794 8.794 8.127 0.667 RESID 21 (E): N 124.307 124.307 123.714 0.593 RESID 21 (E): HA 4.174 4.174 3.605 0.569 RESID 21 (E): C 175.258 175.258 176.387 -1.129 RESID 21 (E): CA 56.900 56.900 58.707 -1.807 RESID 21 (E): CB 28.952 28.952 30.307 -1.355 RESID 21 (E): H 8.792 8.792 8.924 -0.132 RESID 22 (D): N 117.282 117.282 117.185 0.097 RESID 22 (D): HA 4.604 4.604 4.717 -0.113 RESID 22 (D): C 175.387 175.387 175.504 -0.117 RESID 22 (D): CA 53.465 53.465 53.384 0.081 RESID 22 (D): CB 42.875 42.875 43.197 -0.322 RESID 22 (D): H 7.932 7.932 7.451 0.481 RESID 23 (E): N 123.785 123.785 118.620 5.165 RESID 23 (E): HA 3.938 3.938 4.041 -0.103 RESID 23 (E): C 176.062 176.062 176.941 -0.879 RESID 23 (E): CA 59.442 59.442 58.108 1.334 RESID 23 (E): CB 29.436 29.436 29.774 -0.338 RESID 23 (E): H 9.232 9.232 8.540 0.692 RESID 24 (N): N 115.807 115.807 117.232 -1.425 RESID 24 (N): HA 4.688 4.688 4.589 0.099 RESID 24 (N): C 174.636 174.636 175.433 -0.797 RESID 24 (N): CA 53.898 53.898 54.205 -0.307 RESID 24 (N): CB 38.903 38.903 38.111 0.792 RESID 24 (N): H 8.694 8.694 8.261 0.433 RESID 25 (D): N 119.629 119.629 120.012 -0.383 RESID 25 (D): HA 4.955 4.955 4.770 0.185 RESID 25 (D): C 175.269 175.269 175.201 0.068 RESID 25 (D): CA 52.190 52.190 53.176 -0.986 RESID 25 (D): CB 40.792 40.792 42.498 -1.706 RESID 25 (D): H 7.987 7.987 7.997 -0.010 RESID 26 (E): N 123.692 123.692 122.980 0.712 RESID 26 (E): HA 4.522 4.522 4.421 0.101 RESID 26 (E): CA 54.120 54.120 55.075 -0.955 RESID 26 (E): CB 28.899 28.899 29.793 -0.894 RESID 26 (E): H 8.718 8.718 8.484 0.234 RESID 27 (P): HA 4.729 4.729 4.487 0.242 RESID 27 (P): C 176.126 176.126 175.522 0.604 RESID 27 (P): CA 62.351 62.351 62.966 -0.615 RESID 27 (P): CB 33.519 33.519 32.153 1.366 RESID 28 (I): N 118.646 118.646 123.670 -5.024 RESID 28 (I): HA 4.474 4.474 4.364 0.110 RESID 28 (I): C 175.181 175.181 174.229 0.952 RESID 28 (I): CA 59.448 59.448 58.697 0.752 RESID 28 (I): CB 40.626 40.626 40.877 -0.251 RESID 28 (I): H 9.244 9.244 7.870 1.374 RESID 29 (E): N 120.763 120.763 129.774 -9.011 RESID 29 (E): HA 4.905 4.905 4.943 -0.038 RESID 29 (E): C 175.739 175.739 175.477 0.262 RESID 29 (E): CA 55.288 55.288 55.204 0.084 RESID 29 (E): CB 29.040 29.040 30.383 -1.343 RESID 29 (E): H 8.220 8.220 8.548 -0.328 RESID 30 (I): N 124.950 124.950 122.274 2.676 RESID 30 (I): HA 4.746 4.746 4.720 0.026 RESID 30 (I): CA 55.714 55.714 57.463 -1.749 RESID 30 (I): CB 38.853 38.853 39.510 -0.657 RESID 30 (I): H 9.307 9.307 8.447 0.860 RESID 31 (P): HA 4.383 4.383 4.609 -0.226 RESID 31 (P): C 175.768 175.768 176.332 -0.564 RESID 31 (P): CA 62.782 62.782 62.857 -0.075 RESID 31 (P): CB 32.367 32.367 31.727 0.640 RESID 32 (S): N 114.522 114.522 117.984 -3.462 RESID 32 (S): HA 4.567 4.567 4.605 -0.038 RESID 32 (S): C 175.170 175.170 173.949 1.221 RESID 32 (S): CA 56.211 56.211 56.451 -0.240 RESID 32 (S): CB 65.701 65.701 65.670 0.031 RESID 32 (S): H 7.835 7.835 8.151 -0.316 RESID 33 (E): N 118.001 118.001 120.480 -2.479 RESID 33 (E): HA 4.293 4.293 4.389 -0.096 RESID 33 (E): C 178.843 178.843 177.136 1.707 RESID 33 (E): CB 30.593 30.593 31.193 -0.600 RESID 33 (E): H 9.229 9.229 8.689 0.540 RESID 34 (D): N 122.097 122.097 119.839 2.258 RESID 34 (D): HA 4.272 4.272 4.420 -0.148 RESID 34 (D): C 175.680 175.680 177.449 -1.769 RESID 34 (D): CA 56.962 56.962 56.666 0.297 RESID 34 (D): CB 40.086 40.086 40.682 -0.597 RESID 34 (D): H 9.067 9.067 8.732 0.335 RESID 35 (D): N 115.678 115.678 120.935 -5.257 RESID 35 (D): HA 4.495 4.495 4.496 -0.001 RESID 35 (D): C 177.470 177.470 176.931 0.539 RESID 35 (D): CA 52.916 52.916 55.900 -2.984 RESID 35 (D): CB 39.813 39.813 40.846 -1.033 RESID 35 (D): H 7.701 7.701 8.490 -0.789 RESID 36 (G): N 107.781 107.781 104.628 3.153 RESID 36 (G): C 175.387 175.387 174.642 0.745 RESID 36 (G): CA 45.526 45.526 44.886 0.640 RESID 36 (G): H 8.211 8.211 8.053 0.158 RESID 37 (T): N 113.224 113.224 112.870 0.354 RESID 37 (T): HA 4.787 4.787 5.136 -0.349 RESID 37 (T): C 175.874 175.874 173.578 2.296 RESID 37 (T): CA 61.569 61.569 60.987 0.582 RESID 37 (T): CB 71.292 71.292 70.889 0.403 RESID 37 (T): H 7.890 7.890 7.635 0.255 RESID 38 (V): N 117.698 117.698 119.756 -2.058 RESID 38 (V): HA 4.347 4.347 4.395 -0.048 RESID 38 (V): C 175.187 175.187 174.869 0.318 RESID 38 (V): CA 61.037 61.037 61.328 -0.291 RESID 38 (V): CB 35.474 35.474 34.764 0.710 RESID 38 (V): H 8.382 8.382 8.509 -0.127 RESID 39 (L): N 126.182 126.182 127.572 -1.390 RESID 39 (L): HA 4.499 4.499 4.249 0.250 RESID 39 (L): C 178.655 178.655 177.995 0.660 RESID 39 (L): CA 54.994 54.994 55.124 -0.130 RESID 39 (L): CB 40.660 40.660 42.351 -1.691 RESID 39 (L): H 8.516 8.516 8.322 0.194 RESID 40 (L): N 125.652 125.652 123.371 2.281 RESID 40 (L): HA 3.973 3.973 3.988 -0.015 RESID 40 (L): C 178.620 178.620 178.578 0.042 RESID 40 (L): CA 58.256 58.256 57.693 0.563 RESID 40 (L): CB 40.998 40.998 42.007 -1.009 RESID 40 (L): H 8.666 8.666 8.886 -0.220 RESID 41 (S): N 112.797 112.797 112.371 0.426 RESID 41 (S): HA 4.359 4.359 4.222 0.137 RESID 41 (S): C 176.760 176.760 176.131 0.629 RESID 41 (S): CA 60.390 60.390 60.808 -0.418 RESID 41 (S): CB 62.032 62.032 63.148 -1.115 RESID 41 (S): H 8.758 8.758 8.179 0.579 RESID 42 (T): N 121.066 121.066 118.836 2.230 RESID 42 (T): HA 3.993 3.993 4.106 -0.113 RESID 42 (T): C 176.226 176.226 175.944 0.282 RESID 42 (T): CA 65.206 65.206 65.484 -0.278 RESID 42 (T): CB 67.912 67.912 68.968 -1.056 RESID 42 (T): H 7.461 7.461 7.429 0.032 RESID 43 (V): N 120.996 120.996 121.071 -0.075 RESID 43 (V): HA 3.594 3.594 3.774 -0.180 RESID 43 (V): C 178.796 178.796 177.766 1.030 RESID 43 (V): CA 66.808 66.808 66.338 0.470 RESID 43 (V): CB 31.840 31.840 31.481 0.359 RESID 43 (V): H 7.288 7.288 7.544 -0.256 RESID 44 (T): N 113.305 113.305 112.109 1.196 RESID 44 (T): HA 4.202 4.202 4.391 -0.190 RESID 44 (T): C 176.337 176.337 175.538 0.799 RESID 44 (T): CA 64.358 64.358 64.137 0.221 RESID 44 (T): CB 68.969 68.969 68.406 0.563 RESID 44 (T): H 9.189 9.189 7.758 1.431 RESID 45 (A): N 121.618 121.618 124.019 -2.401 RESID 45 (A): HA 4.049 4.049 4.120 -0.071 RESID 45 (A): C 178.685 178.685 178.866 -0.181 RESID 45 (A): CA 54.626 54.626 54.506 0.120 RESID 45 (A): CB 18.277 18.277 18.998 -0.721 RESID 45 (A): H 7.274 7.274 7.328 -0.054 RESID 46 (Q): N 112.595 112.595 113.070 -0.475 RESID 46 (Q): HA 4.130 4.130 4.263 -0.133 RESID 46 (Q): C 174.823 174.823 175.581 -0.758 RESID 46 (Q): CA 55.250 55.250 55.563 -0.313 RESID 46 (Q): CB 29.920 29.920 30.892 -0.972 RESID 46 (Q): H 6.860 6.860 7.606 -0.746 RESID 47 (F): N 118.197 118.197 118.783 -0.586 RESID 47 (F): HA 4.965 4.965 5.016 -0.051 RESID 47 (F): CA 54.741 54.741 53.829 0.912 RESID 47 (F): CB 39.614 39.614 39.037 0.577 RESID 47 (F): H 8.344 8.344 7.559 0.785 RESID 48 (P): HA 4.440 4.440 4.493 -0.053 RESID 48 (P): C 178.626 178.626 177.872 0.754 RESID 48 (P): CA 64.340 64.340 63.731 0.609 RESID 48 (P): CB 31.446 31.446 31.807 -0.361 RESID 49 (G): N 111.697 111.697 111.774 -0.077 RESID 49 (G): C 174.307 174.307 174.262 0.045 RESID 49 (G): CA 44.761 44.761 44.769 -0.008 RESID 49 (G): H 8.849 8.849 8.805 0.044 RESID 50 (A): N 122.602 122.602 122.954 -0.352 RESID 50 (A): HA 3.828 3.828 4.624 -0.796 RESID 50 (A): C 177.534 177.534 176.767 0.767 RESID 50 (A): CA 53.406 53.406 52.768 0.638 RESID 50 (A): CB 20.390 20.390 18.431 1.958 RESID 50 (A): H 8.032 8.032 7.642 0.390 RESID 51 (C): N 114.410 114.410 124.448 -10.038 RESID 51 (C): HA 4.545 4.545 4.624 -0.079 RESID 51 (C): C 174.248 174.248 175.260 -1.012 RESID 51 (C): CA 57.407 57.407 60.123 -2.716 RESID 51 (C): CB 29.813 29.813 29.683 0.130 RESID 51 (C): H 9.094 9.094 8.400 0.694 RESID 52 (G): N 106.620 106.620 108.821 -2.201 RESID 52 (G): C 170.769 170.769 172.127 -1.358 RESID 52 (G): CA 44.961 44.961 44.523 0.438 RESID 52 (G): H 7.467 7.467 8.605 -1.138 RESID 53 (L): N 117.961 117.961 123.875 -5.914 RESID 53 (L): HA 5.345 5.345 5.403 -0.058 RESID 53 (L): C 175.563 175.563 176.579 -1.016 RESID 53 (L): CA 53.652 53.652 52.308 1.344 RESID 53 (L): CB 48.585 48.585 43.859 4.726 RESID 53 (L): H 8.900 8.900 8.454 0.446 RESID 54 (R): N 119.739 119.739 120.827 -1.088 RESID 54 (R): HA 5.611 5.611 4.411 1.200 RESID 54 (R): C 173.638 173.638 174.528 -0.890 RESID 54 (R): CA 54.447 54.447 54.377 0.070 RESID 54 (R): CB 34.538 34.538 34.146 0.392 RESID 54 (R): H 9.493 9.493 8.382 1.111 RESID 55 (Y): N 115.879 115.879 119.085 -3.206 RESID 55 (Y): HA 4.788 4.788 4.695 0.093 RESID 55 (Y): C 172.417 172.417 175.139 -2.722 RESID 55 (Y): CA 55.993 55.993 57.837 -1.845 RESID 55 (Y): CB 41.100 41.100 40.133 0.967 RESID 55 (Y): H 8.972 8.972 8.126 0.846 RESID 56 (R): N 121.380 121.380 124.333 -2.953 RESID 56 (R): HA 4.283 4.283 4.754 -0.471 RESID 56 (R): C 175.598 175.598 174.002 1.596 RESID 56 (R): CA 55.168 55.168 54.627 0.541 RESID 56 (R): CB 30.753 30.753 32.850 -2.097 RESID 56 (R): H 8.883 8.883 8.512 0.371 RESID 57 (N): N 127.980 127.980 125.695 2.285 RESID 57 (N): HA 4.808 4.808 5.277 -0.469 RESID 57 (N): CA 51.255 51.255 50.425 0.830 RESID 57 (N): CB 39.741 39.741 41.249 -1.508 RESID 57 (N): H 8.428 8.428 8.758 -0.330 RESID 58 (P): HA 4.293 4.293 4.426 -0.133 RESID 58 (P): C 177.241 177.241 176.982 0.259 RESID 58 (P): CA 64.592 64.592 64.882 -0.290 RESID 58 (P): CB 32.288 32.288 31.813 0.475 RESID 59 (V): N 117.104 117.104 114.105 2.999 RESID 59 (V): HA 3.909 3.909 4.225 -0.316 RESID 59 (V): C 177.077 177.077 177.286 -0.209 RESID 59 (V): CA 64.722 64.722 64.344 0.378 RESID 59 (V): CB 31.961 31.961 31.888 0.073 RESID 59 (V): H 7.965 7.965 7.859 0.106 RESID 60 (S): N 113.119 113.119 115.176 -2.057 RESID 60 (S): HA 4.427 4.427 4.494 -0.067 RESID 60 (S): C 175.252 175.252 174.227 1.025 RESID 60 (S): CA 58.314 58.314 59.139 -0.825 RESID 60 (S): CB 65.134 65.134 63.470 1.664 RESID 60 (S): H 7.691 7.691 7.690 0.001 RESID 61 (Q): N 115.138 115.138 117.225 -2.087 RESID 61 (Q): HA 3.860 3.860 3.954 -0.094 RESID 61 (Q): C 174.882 174.882 175.267 -0.385 RESID 61 (Q): CA 57.336 57.336 57.143 0.193 RESID 61 (Q): CB 26.000 26.000 26.576 -0.576 RESID 61 (Q): H 8.309 8.309 8.240 0.069 RESID 62 (C): N 116.568 116.568 117.545 -0.977 RESID 62 (C): HA 4.532 4.532 4.518 0.014 RESID 62 (C): C 174.242 174.242 174.385 -0.143 RESID 62 (C): CA 58.084 58.084 58.661 -0.577 RESID 62 (C): CB 29.256 29.256 29.944 -0.688 RESID 62 (C): H 7.664 7.664 7.734 -0.070 RESID 63 (M): N 122.627 122.627 121.079 1.548 RESID 63 (M): HA 4.095 4.095 4.684 -0.589 RESID 63 (M): C 176.437 176.437 175.047 1.390 RESID 63 (M): CA 54.992 54.992 54.878 0.114 RESID 63 (M): CB 32.828 32.828 32.397 0.431 RESID 63 (M): H 8.733 8.733 8.445 0.288 RESID 64 (R): N 124.300 124.300 120.443 3.857 RESID 64 (R): HA 4.467 4.467 4.603 -0.136 RESID 64 (R): C 174.618 174.618 175.419 -0.801 RESID 64 (R): CA 53.788 53.788 55.943 -2.155 RESID 64 (R): CB 33.535 33.535 32.531 1.004 RESID 64 (R): H 8.995 8.995 8.183 0.812 RESID 65 (G): N 122.716 122.716 107.269 15.447 RESID 65 (G): C 174.589 174.589 173.516 1.073 RESID 65 (G): H 8.474 8.474 8.360 0.114 RESID 66 (V): N 124.050 124.050 121.362 2.688 RESID 66 (V): HA 4.195 4.195 3.655 0.540 RESID 66 (V): C 176.220 176.220 175.891 0.329 RESID 66 (V): CA 62.477 62.477 62.816 -0.339 RESID 66 (V): CB 32.677 32.677 31.574 1.103 RESID 66 (V): H 8.313 8.313 7.616 0.697 RESID 67 (R): N 131.490 131.490 128.368 3.122 RESID 67 (R): HA 4.048 4.048 4.534 -0.486 RESID 67 (R): C 173.497 173.497 174.469 -0.972 RESID 67 (R): CA 58.376 58.376 55.028 3.348 RESID 67 (R): CB 30.932 30.932 31.728 -0.796 RESID 67 (R): H 9.314 9.314 7.935 1.379 RESID 68 (L): N 130.230 130.230 126.976 3.254 RESID 68 (L): HA 5.204 5.204 4.656 0.548 RESID 68 (L): C 175.950 175.950 174.942 1.008 RESID 68 (L): CA 53.814 53.814 53.908 -0.094 RESID 68 (L): CB 44.093 44.093 43.678 0.415 RESID 68 (L): H 8.299 8.299 8.584 -0.285 RESID 69 (V): N 127.090 127.090 126.647 0.443 RESID 69 (V): HA 4.327 4.327 4.408 -0.081 RESID 69 (V): C 176.155 176.155 175.171 0.984 RESID 69 (V): CA 61.354 61.354 61.250 0.104 RESID 69 (V): CB 35.105 35.105 34.298 0.807 RESID 69 (V): H 9.044 9.044 8.556 0.488 RESID 70 (E): N 128.672 128.672 125.648 3.024 RESID 70 (E): HA 3.916 3.916 3.956 -0.040 RESID 70 (E): C 175.891 175.891 176.300 -0.409 RESID 70 (E): CA 56.830 56.830 57.390 -0.560 RESID 70 (E): CB 27.190 27.190 28.331 -1.141 RESID 70 (E): H 9.646 9.646 9.210 0.436 RESID 71 (G): N 117.967 117.967 102.386 15.581 RESID 71 (G): C 173.327 173.327 173.742 -0.415 RESID 71 (G): CA 46.048 46.048 45.423 0.625 RESID 71 (G): H 8.417 8.417 8.176 0.241 RESID 72 (I): N 123.402 123.402 123.155 0.247 RESID 72 (I): HA 4.237 4.237 4.342 -0.105 RESID 72 (I): C 174.882 174.882 175.891 -1.009 RESID 72 (I): CA 61.428 61.428 61.971 -0.542 RESID 72 (I): CB 38.851 38.851 38.151 0.701 RESID 72 (I): H 8.124 8.124 7.689 0.435 RESID 73 (L): N 129.380 129.380 129.535 -0.155 RESID 73 (L): HA 5.199 5.199 5.008 0.191 RESID 73 (L): C 175.932 175.932 176.888 -0.956 RESID 73 (L): CA 54.245 54.245 53.736 0.509 RESID 73 (L): CB 41.882 41.882 40.338 1.544 RESID 73 (L): H 9.353 9.353 8.930 0.423 RESID 74 (H): N 120.040 120.040 126.749 -6.709 RESID 74 (H): HA 4.611 4.611 4.730 -0.119 RESID 74 (H): C 172.371 172.371 173.102 -0.731 RESID 74 (H): CA 53.825 53.825 54.577 -0.752 RESID 74 (H): CB 30.851 30.851 32.310 -1.459 RESID 74 (H): H 8.541 8.541 8.960 -0.419 RESID 75 (A): N 125.980 125.980 129.199 -3.219 RESID 75 (A): HA 1.749 1.749 3.963 -2.214 RESID 75 (A): CA 49.937 49.937 48.650 1.287 RESID 75 (A): CB 15.948 15.948 17.749 -1.801 RESID 75 (A): H 8.413 8.413 8.189 0.224 RESID 76 (P): HA 4.282 4.282 4.186 0.096 RESID 76 (P): C 176.185 176.185 176.096 0.089 RESID 76 (P): CA 62.281 62.281 61.740 0.541 RESID 76 (P): CB 32.272 32.272 32.253 0.019 RESID 77 (D): N 122.297 122.297 116.921 5.376 RESID 77 (D): HA 4.090 4.090 4.416 -0.326 RESID 77 (D): C 176.977 176.977 176.699 0.278 RESID 77 (D): CA 57.504 57.504 55.597 1.907 RESID 77 (D): CB 39.910 39.910 40.289 -0.379 RESID 77 (D): H 8.454 8.454 8.336 0.118 RESID 78 (A): N 118.586 118.586 121.264 -2.678 RESID 78 (A): HA 4.249 4.249 4.312 -0.063 RESID 78 (A): C 177.458 177.458 177.674 -0.216 RESID 78 (A): CA 52.724 52.724 52.498 0.226 RESID 78 (A): CB 18.746 18.746 20.116 -1.370 RESID 78 (A): H 8.032 8.032 7.584 0.448 RESID 79 (G): N 107.830 107.830 105.834 1.996 RESID 79 (G): C 172.928 172.928 173.724 -0.796 RESID 79 (G): CA 43.341 43.341 44.203 -0.862 RESID 79 (G): H 7.902 7.902 7.331 0.571 RESID 80 (W): N 119.474 119.474 122.689 -3.215 RESID 80 (W): HA 4.535 4.535 4.704 -0.169 RESID 80 (W): C 180.190 180.190 177.132 3.058 RESID 80 (W): CA 58.670 58.670 58.140 0.530 RESID 80 (W): CB 31.086 31.086 30.307 0.779 RESID 80 (W): H 8.389 8.389 8.315 0.074 RESID 81 (G): N 103.130 103.130 104.449 -1.319 RESID 81 (G): C 174.110 174.110 172.985 1.125 RESID 81 (G): CA 45.879 45.879 44.801 1.078 RESID 81 (G): H 8.519 8.519 8.500 0.019 RESID 82 (N): N 120.652 120.652 118.712 1.940 RESID 82 (N): HA 5.076 5.076 5.426 -0.350 RESID 82 (N): C 175.211 175.211 175.154 0.057 RESID 82 (N): CA 51.985 51.985 52.304 -0.319 RESID 82 (N): CB 38.657 38.657 38.337 0.320 RESID 82 (N): H 8.800 8.800 8.561 0.239 RESID 83 (L): N 118.129 118.129 116.200 1.929 RESID 83 (L): HA 4.129 4.129 5.065 -0.936 RESID 83 (L): C 174.442 174.442 175.719 -1.277 RESID 83 (L): CA 54.799 54.799 53.257 1.542 RESID 83 (L): CB 41.857 41.857 42.766 -0.909 RESID 83 (L): H 6.883 6.883 7.666 -0.783 RESID 84 (V): N 118.316 118.316 118.148 0.168 RESID 84 (V): HA 4.055 4.055 4.413 -0.358 RESID 84 (V): C 174.630 174.630 174.079 0.551 RESID 84 (V): CA 62.443 62.443 60.922 1.522 RESID 84 (V): CB 31.958 31.958 34.135 -2.177 RESID 84 (V): H 7.835 7.835 7.718 0.117 RESID 85 (Y): N 128.110 128.110 126.566 1.544 RESID 85 (Y): HA 4.697 4.697 5.407 -0.710 RESID 85 (Y): C 174.313 174.313 173.776 0.537 RESID 85 (Y): CA 58.121 58.121 54.351 3.770 RESID 85 (Y): CB 40.540 40.540 40.974 -0.434 RESID 85 (Y): H 8.886 8.886 8.940 -0.054 RESID 86 (V): N 122.593 122.593 122.862 -0.269 RESID 86 (V): HA 4.755 4.755 3.972 0.783 RESID 86 (V): C 176.531 176.531 176.026 0.505 RESID 86 (V): CA 59.999 59.999 60.626 -0.627 RESID 86 (V): CB 33.419 33.419 33.124 0.295 RESID 86 (V): H 9.473 9.473 7.748 1.725 RESID 87 (V): N 124.298 124.298 123.471 0.827 RESID 87 (V): HA 3.787 3.787 4.139 -0.352 RESID 87 (V): C 174.735 174.735 174.667 0.068 RESID 87 (V): CA 63.726 63.726 61.952 1.774 RESID 87 (V): CB 32.723 32.723 32.279 0.444 RESID 87 (V): H 7.864 7.864 8.150 -0.286 RESID 88 (N): N 123.146 123.146 126.158 -3.012 RESID 88 (N): HA 4.774 4.774 4.758 0.016 RESID 88 (N): C 172.900 172.900 172.843 0.057 RESID 88 (N): CA 51.332 51.332 52.403 -1.071 RESID 88 (N): CB 40.773 40.773 42.050 -1.277 RESID 88 (N): H 7.786 7.786 8.159 -0.373 N HA C CA CB H RESID 4 (S): 1.708 0.079 0.038 -1.597 0.384 -0.040 RESID 5 (H): 0.511 0.166 -0.734 -1.328 -1.110 0.730 RESID 6 (H): 3.700 0.622 -0.022 -1.542 1.568 0.730 RESID 7 (H): 3.401 -0.231 -0.116 0.447 -3.374 0.713 RESID 8 (H): -2.621 0.161 -0.266 -1.447 -0.405 0.348 RESID 9 (H): -0.192 -0.292 0.125 0.233 -2.140 1.125 RESID 10 (H): 2.033 -0.305 -0.307 1.020 -2.998 0.296 RESID 11 (G): 3.121 ----- -0.311 -0.034 ----- -0.061 RESID 12 (S): -1.803 -0.007 -0.974 -2.138 -0.177 -0.249 RESID 13 (M): 6.407 -0.149 0.258 0.004 -0.844 0.561 RESID 14 (S): -0.234 0.000 -0.331 ----- ----- 0.377 RESID 15 (E): 0.072 -0.400 -0.598 0.413 -1.822 -0.498 RESID 16 (Y): 3.902 -0.041 -0.094 1.106 0.847 0.054 RESID 17 (I): -7.387 0.264 0.539 -0.605 1.892 0.955 RESID 18 (R): -6.067 -0.461 -0.230 1.102 0.498 0.314 RESID 19 (V): 2.779 -0.175 -0.850 -0.251 -0.469 0.782 RESID 20 (T): 2.780 0.213 -2.012 -1.577 0.723 0.667 RESID 21 (E): 0.593 0.569 -1.129 -1.807 -1.355 -0.132 RESID 22 (D): 0.097 -0.113 -0.117 0.081 -0.322 0.481 RESID 23 (E): 5.165 -0.103 -0.879 1.334 -0.338 0.692 RESID 24 (N): -1.425 0.099 -0.797 -0.307 0.792 0.433 RESID 25 (D): -0.383 0.185 0.068 -0.986 -1.706 -0.010 RESID 26 (E): 0.712 0.101 ----- -0.955 -0.894 0.234 RESID 27 (P): ----- 0.242 0.604 -0.615 1.366 ----- RESID 28 (I): -5.024 0.110 0.952 0.752 -0.251 1.374 RESID 29 (E): -9.011 -0.038 0.262 0.084 -1.343 -0.328 RESID 30 (I): 2.676 0.026 ----- -1.749 -0.657 0.860 RESID 31 (P): ----- -0.226 -0.564 -0.075 0.640 ----- RESID 32 (S): -3.462 -0.038 1.221 -0.240 0.031 -0.316 RESID 33 (E): -2.479 -0.096 1.707 ----- -0.600 0.540 RESID 34 (D): 2.258 -0.148 -1.769 0.297 -0.597 0.335 RESID 35 (D): -5.257 -0.001 0.539 -2.984 -1.033 -0.789 RESID 36 (G): 3.153 ----- 0.745 0.640 ----- 0.158 RESID 37 (T): 0.354 -0.349 2.296 0.582 0.403 0.255 RESID 38 (V): -2.058 -0.048 0.318 -0.291 0.710 -0.127 RESID 39 (L): -1.390 0.250 0.660 -0.130 -1.691 0.194 RESID 40 (L): 2.281 -0.015 0.042 0.563 -1.009 -0.220 RESID 41 (S): 0.426 0.137 0.629 -0.418 -1.115 0.579 RESID 42 (T): 2.230 -0.113 0.282 -0.278 -1.056 0.032 RESID 43 (V): -0.075 -0.180 1.030 0.470 0.359 -0.256 RESID 44 (T): 1.196 -0.190 0.799 0.221 0.563 1.431 RESID 45 (A): -2.401 -0.071 -0.181 0.120 -0.721 -0.054 RESID 46 (Q): -0.475 -0.133 -0.758 -0.313 -0.972 -0.746 RESID 47 (F): -0.586 -0.051 ----- 0.912 0.577 0.785 RESID 48 (P): ----- -0.053 0.754 0.609 -0.361 ----- RESID 49 (G): -0.077 ----- 0.045 -0.008 ----- 0.044 RESID 50 (A): -0.352 -0.796 0.767 0.638 1.958 0.390 RESID 51 (C): -10.038 -0.079 -1.012 -2.716 0.130 0.694 RESID 52 (G): -2.201 ----- -1.358 0.438 ----- -1.138 RESID 53 (L): -5.914 -0.058 -1.016 1.344 4.726 0.446 RESID 54 (R): -1.088 1.200 -0.890 0.070 0.392 1.111 RESID 55 (Y): -3.206 0.093 -2.722 -1.845 0.967 0.846 RESID 56 (R): -2.953 -0.471 1.596 0.541 -2.097 0.371 RESID 57 (N): 2.285 -0.469 ----- 0.830 -1.508 -0.330 RESID 58 (P): ----- -0.133 0.259 -0.290 0.475 ----- RESID 59 (V): 2.999 -0.316 -0.209 0.378 0.073 0.106 RESID 60 (S): -2.057 -0.067 1.025 -0.825 1.664 0.001 RESID 61 (Q): -2.087 -0.094 -0.385 0.193 -0.576 0.069 RESID 62 (C): -0.977 0.014 -0.143 -0.577 -0.688 -0.070 RESID 63 (M): 1.548 -0.589 1.390 0.114 0.431 0.288 RESID 64 (R): 3.857 -0.136 -0.801 -2.155 1.004 0.812 RESID 65 (G): 15.447 ----- 1.073 ----- ----- 0.114 RESID 66 (V): 2.688 0.540 0.329 -0.339 1.103 0.697 RESID 67 (R): 3.122 -0.486 -0.972 3.348 -0.796 1.379 RESID 68 (L): 3.254 0.548 1.008 -0.094 0.415 -0.285 RESID 69 (V): 0.443 -0.081 0.984 0.104 0.807 0.488 RESID 70 (E): 3.024 -0.040 -0.409 -0.560 -1.141 0.436 RESID 71 (G): 15.581 ----- -0.415 0.625 ----- 0.241 RESID 72 (I): 0.247 -0.105 -1.009 -0.542 0.701 0.435 RESID 73 (L): -0.155 0.191 -0.956 0.509 1.544 0.423 RESID 74 (H): -6.709 -0.119 -0.731 -0.752 -1.459 -0.419 RESID 75 (A): -3.219 -2.214 ----- 1.287 -1.801 0.224 RESID 76 (P): ----- 0.096 0.089 0.541 0.019 ----- RESID 77 (D): 5.376 -0.326 0.278 1.907 -0.379 0.118 RESID 78 (A): -2.678 -0.063 -0.216 0.226 -1.370 0.448 RESID 79 (G): 1.996 ----- -0.796 -0.862 ----- 0.571 RESID 80 (W): -3.215 -0.169 3.058 0.530 0.779 0.074 RESID 81 (G): -1.319 ----- 1.125 1.078 ----- 0.019 RESID 82 (N): 1.940 -0.350 0.057 -0.319 0.320 0.239 RESID 83 (L): 1.929 -0.936 -1.277 1.542 -0.909 -0.783 RESID 84 (V): 0.168 -0.358 0.551 1.522 -2.177 0.117 RESID 85 (Y): 1.544 -0.710 0.537 3.770 -0.434 -0.054 RESID 86 (V): -0.269 0.783 0.505 -0.627 0.295 1.725 RESID 87 (V): 0.827 -0.352 0.068 1.774 0.444 -0.286 RESID 88 (N): -3.012 0.016 0.057 -1.071 -1.277 -0.373 DATA CS_STAT_INFO N RMS: 4.018 ppm Count: 80 Average Difference: -0.200 +/- 4.039 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 95 Average Difference: 0.055 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 81 Average Difference: 0.011 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 83 Average Difference: 0.015 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 76 Average Difference: 0.215 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 80 Average Difference: -0.267 +/- 0.526 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): C 173.761 173.761 174.618 -0.857 RESID 3 (G): CA 45.130 45.130 44.732 0.398 RESID 4 (S): N 115.011 115.011 116.696 -1.685 RESID 4 (S): HA 4.304 4.304 4.664 -0.360 RESID 4 (S): C 174.600 174.600 174.009 0.591 RESID 4 (S): CA 57.900 57.900 58.270 -0.370 RESID 4 (S): CB 63.800 63.800 63.952 -0.152 RESID 4 (S): H 8.185 8.185 8.257 -0.072 RESID 5 (H): N 120.326 120.326 125.210 -4.884 RESID 5 (H): HA 4.602 4.602 4.672 -0.070 RESID 5 (H): C 174.200 174.200 174.597 -0.397 RESID 5 (H): CA 55.268 55.268 55.664 -0.396 RESID 5 (H): CB 29.000 29.000 30.512 -1.512 RESID 5 (H): H 8.641 8.641 8.731 -0.090 RESID 6 (H): N 119.478 119.478 118.576 0.902 RESID 6 (H): HA 4.627 4.627 4.814 -0.187 RESID 6 (H): C 174.100 174.100 174.939 -0.839 RESID 6 (H): CA 55.268 55.268 55.643 -0.375 RESID 6 (H): CB 29.300 29.300 30.944 -1.644 RESID 6 (H): H 8.555 8.555 7.813 0.742 RESID 7 (H): N 120.507 120.507 122.592 -2.085 RESID 7 (H): HA 4.581 4.581 4.775 -0.194 RESID 7 (H): C 174.100 174.100 174.633 -0.533 RESID 7 (H): CA 55.268 55.268 55.081 0.187 RESID 7 (H): CB 29.300 29.300 31.729 -2.429 RESID 7 (H): H 8.777 8.777 8.137 0.640 RESID 8 (H): N 120.616 120.616 117.599 3.017 RESID 8 (H): HA 4.600 4.600 4.756 -0.156 RESID 8 (H): C 174.200 174.200 175.647 -1.447 RESID 8 (H): CA 55.268 55.268 55.801 -0.533 RESID 8 (H): CB 29.300 29.300 30.490 -1.190 RESID 8 (H): H 8.777 8.777 8.578 0.199 RESID 9 (H): N 121.131 121.131 123.357 -2.226 RESID 9 (H): HA 4.580 4.580 4.731 -0.151 RESID 9 (H): C 173.990 173.990 174.985 -0.995 RESID 9 (H): CA 55.000 55.000 55.273 -0.272 RESID 9 (H): CB 29.400 29.400 29.842 -0.442 RESID 9 (H): H 8.785 8.785 8.762 0.023 RESID 10 (H): N 121.437 121.437 118.933 2.504 RESID 10 (H): HA 4.594 4.594 4.505 0.089 RESID 10 (H): C 174.577 174.577 176.457 -1.880 RESID 10 (H): CA 55.268 55.268 57.427 -2.159 RESID 10 (H): CB 28.900 28.900 30.113 -1.213 RESID 10 (H): H 8.769 8.769 8.197 0.572 RESID 11 (G): N 111.579 111.579 107.943 3.636 RESID 11 (G): C 174.184 174.184 173.627 0.557 RESID 11 (G): CA 45.340 45.340 44.642 0.698 RESID 11 (G): H 8.559 8.559 8.452 0.107 RESID 12 (S): N 115.987 115.987 113.337 2.650 RESID 12 (S): HA 4.407 4.407 4.583 -0.176 RESID 12 (S): C 174.817 174.817 174.217 0.600 RESID 12 (S): CA 58.529 58.529 57.652 0.877 RESID 12 (S): CB 63.780 63.780 65.211 -1.431 RESID 12 (S): H 8.353 8.353 8.235 0.118 RESID 13 (M): N 121.805 121.805 121.581 0.224 RESID 13 (M): HA 4.521 4.521 4.517 0.004 RESID 13 (M): C 176.003 176.003 176.330 -0.327 RESID 13 (M): CA 55.503 55.503 54.928 0.575 RESID 13 (M): CB 32.843 32.843 33.895 -1.052 RESID 13 (M): H 8.432 8.432 8.339 0.093 RESID 14 (S): N 116.515 116.515 119.763 -3.248 RESID 14 (S): HA 4.265 4.265 4.355 -0.090 RESID 14 (S): C 174.055 174.055 174.306 -0.251 RESID 14 (S): H 8.205 8.205 8.501 -0.296 RESID 15 (E): N 122.455 122.455 125.142 -2.687 RESID 15 (E): HA 4.235 4.235 4.617 -0.382 RESID 15 (E): C 174.900 174.900 175.246 -0.346 RESID 15 (E): CA 55.628 55.628 55.364 0.264 RESID 15 (E): CB 30.225 30.225 31.894 -1.669 RESID 15 (E): H 8.292 8.292 8.811 -0.519 RESID 16 (Y): N 118.896 118.896 114.937 3.959 RESID 16 (Y): HA 5.061 5.061 4.956 0.105 RESID 16 (Y): C 174.935 174.935 174.651 0.284 RESID 16 (Y): CA 56.712 56.712 55.536 1.176 RESID 16 (Y): CB 41.507 41.507 41.031 0.476 RESID 16 (Y): H 7.955 7.955 7.759 0.196 RESID 17 (I): N 115.711 115.711 121.150 -5.439 RESID 17 (I): HA 4.549 4.549 4.434 0.115 RESID 17 (I): C 174.747 174.747 173.922 0.825 RESID 17 (I): CA 59.442 59.442 59.949 -0.507 RESID 17 (I): CB 40.859 40.859 40.165 0.694 RESID 17 (I): H 8.890 8.890 8.034 0.856 RESID 18 (R): N 123.175 123.175 129.309 -6.134 RESID 18 (R): HA 4.880 4.880 5.451 -0.571 RESID 18 (R): C 174.988 174.988 174.931 0.057 RESID 18 (R): CA 55.844 55.844 54.664 1.180 RESID 18 (R): CB 31.730 31.730 31.583 0.147 RESID 18 (R): H 8.636 8.636 8.438 0.198 RESID 19 (V): N 122.554 122.554 120.989 1.565 RESID 19 (V): HA 5.464 5.464 5.740 -0.276 RESID 19 (V): C 173.984 173.984 174.821 -0.837 RESID 19 (V): CA 59.894 59.894 58.914 0.980 RESID 19 (V): CB 35.709 35.709 35.483 0.226 RESID 19 (V): H 8.916 8.916 8.237 0.679 RESID 20 (T): N 118.638 118.638 115.327 3.311 RESID 20 (T): HA 5.081 5.081 4.887 0.194 RESID 20 (T): C 172.312 172.312 174.997 -2.685 RESID 20 (T): CA 57.731 57.731 59.546 -1.815 RESID 20 (T): CB 71.835 71.835 71.670 0.165 RESID 20 (T): H 8.794 8.794 8.141 0.653 RESID 21 (E): N 124.307 124.307 124.380 -0.073 RESID 21 (E): HA 4.174 4.174 3.180 0.994 RESID 21 (E): C 175.258 175.258 175.569 -0.311 RESID 21 (E): CA 56.900 56.900 59.005 -2.105 RESID 21 (E): CB 28.952 28.952 30.160 -1.208 RESID 21 (E): H 8.792 8.792 8.896 -0.104 RESID 22 (D): N 117.282 117.282 114.453 2.829 RESID 22 (D): HA 4.604 4.604 4.692 -0.088 RESID 22 (D): C 175.387 175.387 175.184 0.203 RESID 22 (D): CA 53.465 53.465 52.458 1.007 RESID 22 (D): CB 42.875 42.875 42.922 -0.047 RESID 22 (D): H 7.932 7.932 7.633 0.299 RESID 23 (E): N 123.785 123.785 117.025 6.760 RESID 23 (E): HA 3.938 3.938 4.156 -0.218 RESID 23 (E): C 176.062 176.062 177.400 -1.338 RESID 23 (E): CA 59.442 59.442 58.290 1.152 RESID 23 (E): CB 29.436 29.436 29.933 -0.497 RESID 23 (E): H 9.232 9.232 8.560 0.672 RESID 24 (N): N 115.807 115.807 116.525 -0.718 RESID 24 (N): HA 4.688 4.688 4.584 0.104 RESID 24 (N): C 174.636 174.636 175.047 -0.411 RESID 24 (N): CA 53.898 53.898 54.286 -0.388 RESID 24 (N): CB 38.903 38.903 38.843 0.060 RESID 24 (N): H 8.694 8.694 8.092 0.602 RESID 25 (D): N 119.629 119.629 119.856 -0.227 RESID 25 (D): HA 4.955 4.955 4.784 0.171 RESID 25 (D): C 175.269 175.269 175.359 -0.090 RESID 25 (D): CA 52.190 52.190 53.270 -1.080 RESID 25 (D): CB 40.792 40.792 42.328 -1.536 RESID 25 (D): H 7.987 7.987 7.734 0.253 RESID 26 (E): N 123.692 123.692 123.024 0.668 RESID 26 (E): HA 4.522 4.522 4.254 0.268 RESID 26 (E): CA 54.120 54.120 55.960 -1.840 RESID 26 (E): CB 28.899 28.899 29.799 -0.900 RESID 26 (E): H 8.718 8.718 8.477 0.241 RESID 27 (P): HA 4.729 4.729 4.480 0.249 RESID 27 (P): C 176.126 176.126 175.467 0.659 RESID 27 (P): CA 62.351 62.351 62.904 -0.553 RESID 27 (P): CB 33.519 33.519 31.988 1.530 RESID 28 (I): N 118.646 118.646 124.735 -6.089 RESID 28 (I): HA 4.474 4.474 4.385 0.089 RESID 28 (I): C 175.181 175.181 173.779 1.402 RESID 28 (I): CA 59.448 59.448 59.025 0.423 RESID 28 (I): CB 40.626 40.626 40.674 -0.048 RESID 28 (I): H 9.244 9.244 7.900 1.344 RESID 29 (E): N 120.763 120.763 127.477 -6.714 RESID 29 (E): HA 4.905 4.905 5.085 -0.180 RESID 29 (E): C 175.739 175.739 175.690 0.049 RESID 29 (E): CA 55.288 55.288 54.774 0.514 RESID 29 (E): CB 29.040 29.040 30.121 -1.081 RESID 29 (E): H 8.220 8.220 8.388 -0.168 RESID 30 (I): N 124.950 124.950 118.615 6.335 RESID 30 (I): HA 4.746 4.746 4.739 0.007 RESID 30 (I): CA 55.714 55.714 57.444 -1.730 RESID 30 (I): CB 38.853 38.853 39.692 -0.839 RESID 30 (I): H 9.307 9.307 8.502 0.805 RESID 31 (P): HA 4.383 4.383 4.551 -0.168 RESID 31 (P): C 175.768 175.768 175.950 -0.182 RESID 31 (P): CA 62.782 62.782 62.913 -0.131 RESID 31 (P): CB 32.367 32.367 32.008 0.359 RESID 32 (S): N 114.522 114.522 117.437 -2.915 RESID 32 (S): HA 4.567 4.567 4.551 0.016 RESID 32 (S): C 175.170 175.170 173.406 1.764 RESID 32 (S): CA 56.211 56.211 56.045 0.166 RESID 32 (S): CB 65.701 65.701 65.672 0.029 RESID 32 (S): H 7.835 7.835 8.283 -0.448 RESID 33 (E): N 118.001 118.001 120.998 -2.997 RESID 33 (E): HA 4.293 4.293 4.460 -0.167 RESID 33 (E): C 178.843 178.843 177.812 1.031 RESID 33 (E): CB 30.593 30.593 31.298 -0.705 RESID 33 (E): H 9.229 9.229 8.669 0.560 RESID 34 (D): N 122.097 122.097 122.376 -0.279 RESID 34 (D): HA 4.272 4.272 4.431 -0.159 RESID 34 (D): C 175.680 175.680 177.151 -1.471 RESID 34 (D): CA 56.962 56.962 56.904 0.058 RESID 34 (D): CB 40.086 40.086 40.941 -0.855 RESID 34 (D): H 9.067 9.067 8.818 0.249 RESID 35 (D): N 115.678 115.678 117.801 -2.123 RESID 35 (D): HA 4.495 4.495 4.481 0.014 RESID 35 (D): C 177.470 177.470 177.182 0.288 RESID 35 (D): CA 52.916 52.916 55.576 -2.660 RESID 35 (D): CB 39.813 39.813 40.771 -0.958 RESID 35 (D): H 7.701 7.701 8.528 -0.827 RESID 36 (G): N 107.781 107.781 107.001 0.780 RESID 36 (G): C 175.387 175.387 174.036 1.351 RESID 36 (G): CA 45.526 45.526 45.213 0.313 RESID 36 (G): H 8.211 8.211 7.736 0.475 RESID 37 (T): N 113.224 113.224 112.373 0.851 RESID 37 (T): HA 4.787 4.787 5.031 -0.244 RESID 37 (T): C 175.874 175.874 173.638 2.236 RESID 37 (T): CA 61.569 61.569 60.915 0.654 RESID 37 (T): CB 71.292 71.292 71.502 -0.210 RESID 37 (T): H 7.890 7.890 7.623 0.267 RESID 38 (V): N 117.698 117.698 119.711 -2.013 RESID 38 (V): HA 4.347 4.347 4.450 -0.103 RESID 38 (V): C 175.187 175.187 174.571 0.616 RESID 38 (V): CA 61.037 61.037 61.258 -0.221 RESID 38 (V): CB 35.474 35.474 35.328 0.145 RESID 38 (V): H 8.382 8.382 8.491 -0.108 RESID 39 (L): N 126.182 126.182 126.808 -0.626 RESID 39 (L): HA 4.499 4.499 4.262 0.237 RESID 39 (L): C 178.655 178.655 177.819 0.836 RESID 39 (L): CA 54.994 54.994 54.984 0.010 RESID 39 (L): CB 40.660 40.660 42.528 -1.868 RESID 39 (L): H 8.516 8.516 8.590 -0.074 RESID 40 (L): N 125.652 125.652 123.950 1.702 RESID 40 (L): HA 3.973 3.973 4.038 -0.065 RESID 40 (L): C 178.620 178.620 178.703 -0.083 RESID 40 (L): CA 58.256 58.256 57.393 0.863 RESID 40 (L): CB 40.998 40.998 41.605 -0.607 RESID 40 (L): H 8.666 8.666 8.805 -0.139 RESID 41 (S): N 112.797 112.797 112.591 0.206 RESID 41 (S): HA 4.359 4.359 4.228 0.131 RESID 41 (S): C 176.760 176.760 175.801 0.959 RESID 41 (S): CA 60.390 60.390 61.172 -0.782 RESID 41 (S): CB 62.032 62.032 62.913 -0.881 RESID 41 (S): H 8.758 8.758 8.295 0.463 RESID 42 (T): N 121.066 121.066 117.208 3.858 RESID 42 (T): HA 3.993 3.993 4.182 -0.189 RESID 42 (T): C 176.226 176.226 175.744 0.482 RESID 42 (T): CA 65.206 65.206 64.632 0.574 RESID 42 (T): CB 67.912 67.912 68.765 -0.853 RESID 42 (T): H 7.461 7.461 7.553 -0.092 RESID 43 (V): N 120.996 120.996 121.064 -0.068 RESID 43 (V): HA 3.594 3.594 3.740 -0.146 RESID 43 (V): C 178.796 178.796 177.695 1.101 RESID 43 (V): CA 66.808 66.808 66.362 0.446 RESID 43 (V): CB 31.840 31.840 31.379 0.461 RESID 43 (V): H 7.288 7.288 7.501 -0.213 RESID 44 (T): N 113.305 113.305 111.705 1.600 RESID 44 (T): HA 4.202 4.202 4.373 -0.171 RESID 44 (T): C 176.337 176.337 175.418 0.919 RESID 44 (T): CA 64.358 64.358 63.975 0.383 RESID 44 (T): CB 68.969 68.969 68.339 0.630 RESID 44 (T): H 9.189 9.189 7.708 1.481 RESID 45 (A): N 121.618 121.618 124.655 -3.037 RESID 45 (A): HA 4.049 4.049 3.992 0.057 RESID 45 (A): C 178.685 178.685 178.944 -0.259 RESID 45 (A): CA 54.626 54.626 54.288 0.338 RESID 45 (A): CB 18.277 18.277 18.855 -0.578 RESID 45 (A): H 7.274 7.274 7.151 0.123 RESID 46 (Q): N 112.595 112.595 113.250 -0.655 RESID 46 (Q): HA 4.130 4.130 4.289 -0.159 RESID 46 (Q): C 174.823 174.823 175.843 -1.020 RESID 46 (Q): CA 55.250 55.250 55.714 -0.464 RESID 46 (Q): CB 29.920 29.920 31.029 -1.109 RESID 46 (Q): H 6.860 6.860 7.552 -0.692 RESID 47 (F): N 118.197 118.197 118.968 -0.771 RESID 47 (F): HA 4.965 4.965 5.033 -0.068 RESID 47 (F): CA 54.741 54.741 53.654 1.087 RESID 47 (F): CB 39.614 39.614 38.673 0.941 RESID 47 (F): H 8.344 8.344 7.514 0.830 RESID 48 (P): HA 4.440 4.440 4.493 -0.053 RESID 48 (P): C 178.626 178.626 177.974 0.652 RESID 48 (P): CA 64.340 64.340 63.722 0.618 RESID 48 (P): CB 31.446 31.446 31.911 -0.465 RESID 49 (G): N 111.697 111.697 111.352 0.345 RESID 49 (G): C 174.307 174.307 174.090 0.217 RESID 49 (G): CA 44.761 44.761 44.919 -0.158 RESID 49 (G): H 8.849 8.849 8.818 0.031 RESID 50 (A): N 122.602 122.602 122.429 0.173 RESID 50 (A): HA 3.828 3.828 4.583 -0.755 RESID 50 (A): C 177.534 177.534 176.637 0.897 RESID 50 (A): CA 53.406 53.406 51.927 1.479 RESID 50 (A): CB 20.390 20.390 19.152 1.238 RESID 50 (A): H 8.032 8.032 7.603 0.429 RESID 51 (C): N 114.410 114.410 123.784 -9.374 RESID 51 (C): HA 4.545 4.545 4.664 -0.119 RESID 51 (C): C 174.248 174.248 175.047 -0.799 RESID 51 (C): CA 57.407 57.407 59.718 -2.311 RESID 51 (C): CB 29.813 29.813 30.062 -0.249 RESID 51 (C): H 9.094 9.094 8.197 0.897 RESID 52 (G): N 106.620 106.620 107.636 -1.016 RESID 52 (G): C 170.769 170.769 171.871 -1.102 RESID 52 (G): CA 44.961 44.961 44.591 0.370 RESID 52 (G): H 7.467 7.467 8.424 -0.957 RESID 53 (L): N 117.961 117.961 122.276 -4.315 RESID 53 (L): HA 5.345 5.345 5.413 -0.068 RESID 53 (L): C 175.563 175.563 176.283 -0.720 RESID 53 (L): CA 53.652 53.652 52.370 1.282 RESID 53 (L): CB 48.585 48.585 44.275 4.310 RESID 53 (L): H 8.900 8.900 8.166 0.734 RESID 54 (R): N 119.739 119.739 120.435 -0.696 RESID 54 (R): HA 5.611 5.611 4.408 1.203 RESID 54 (R): C 173.638 173.638 174.484 -0.846 RESID 54 (R): CA 54.447 54.447 54.356 0.091 RESID 54 (R): CB 34.538 34.538 34.076 0.462 RESID 54 (R): H 9.493 9.493 8.288 1.205 RESID 55 (Y): N 115.879 115.879 118.594 -2.715 RESID 55 (Y): HA 4.788 4.788 4.739 0.049 RESID 55 (Y): C 172.417 172.417 174.449 -2.032 RESID 55 (Y): CA 55.993 55.993 57.767 -1.774 RESID 55 (Y): CB 41.100 41.100 40.435 0.665 RESID 55 (Y): H 8.972 8.972 8.214 0.758 RESID 56 (R): N 121.380 121.380 123.759 -2.379 RESID 56 (R): HA 4.283 4.283 4.778 -0.495 RESID 56 (R): C 175.598 175.598 174.162 1.436 RESID 56 (R): CA 55.168 55.168 54.468 0.700 RESID 56 (R): CB 30.753 30.753 32.244 -1.491 RESID 56 (R): H 8.883 8.883 8.374 0.509 RESID 57 (N): N 127.980 127.980 125.265 2.715 RESID 57 (N): HA 4.808 4.808 5.228 -0.420 RESID 57 (N): CA 51.255 51.255 50.037 1.218 RESID 57 (N): CB 39.741 39.741 41.271 -1.530 RESID 57 (N): H 8.428 8.428 8.773 -0.345 RESID 58 (P): HA 4.293 4.293 4.525 -0.232 RESID 58 (P): C 177.241 177.241 177.132 0.109 RESID 58 (P): CA 64.592 64.592 64.630 -0.038 RESID 58 (P): CB 32.288 32.288 31.977 0.311 RESID 59 (V): N 117.104 117.104 113.764 3.340 RESID 59 (V): HA 3.909 3.909 4.155 -0.246 RESID 59 (V): C 177.077 177.077 176.394 0.683 RESID 59 (V): CA 64.722 64.722 64.028 0.694 RESID 59 (V): CB 31.961 31.961 31.781 0.180 RESID 59 (V): H 7.965 7.965 7.820 0.145 RESID 60 (S): N 113.119 113.119 114.603 -1.484 RESID 60 (S): HA 4.427 4.427 4.410 0.017 RESID 60 (S): C 175.252 175.252 174.308 0.944 RESID 60 (S): CA 58.314 58.314 59.238 -0.924 RESID 60 (S): CB 65.134 65.134 63.627 1.506 RESID 60 (S): H 7.691 7.691 7.737 -0.046 RESID 61 (Q): N 115.138 115.138 116.354 -1.216 RESID 61 (Q): HA 3.860 3.860 3.940 -0.080 RESID 61 (Q): C 174.882 174.882 175.404 -0.522 RESID 61 (Q): CA 57.336 57.336 57.063 0.272 RESID 61 (Q): CB 26.000 26.000 26.099 -0.099 RESID 61 (Q): H 8.309 8.309 8.278 0.031 RESID 62 (C): N 116.568 116.568 116.471 0.097 RESID 62 (C): HA 4.532 4.532 4.527 0.005 RESID 62 (C): C 174.242 174.242 174.909 -0.667 RESID 62 (C): CA 58.084 58.084 58.226 -0.142 RESID 62 (C): CB 29.256 29.256 29.281 -0.025 RESID 62 (C): H 7.664 7.664 8.062 -0.398 RESID 63 (M): N 122.627 122.627 117.695 4.932 RESID 63 (M): HA 4.095 4.095 4.781 -0.686 RESID 63 (M): C 176.437 176.437 175.028 1.409 RESID 63 (M): CA 54.992 54.992 54.943 0.049 RESID 63 (M): CB 32.828 32.828 32.874 -0.046 RESID 63 (M): H 8.733 8.733 8.288 0.445 RESID 64 (R): N 124.300 124.300 120.983 3.317 RESID 64 (R): HA 4.467 4.467 4.385 0.082 RESID 64 (R): C 174.618 174.618 175.969 -1.351 RESID 64 (R): CA 53.788 53.788 57.063 -3.275 RESID 64 (R): CB 33.535 33.535 31.593 1.942 RESID 64 (R): H 8.995 8.995 8.142 0.853 RESID 65 (G): N 122.716 122.716 106.599 16.117 RESID 65 (G): C 174.589 174.589 173.439 1.150 RESID 65 (G): H 8.474 8.474 8.329 0.145 RESID 66 (V): N 124.050 124.050 120.672 3.378 RESID 66 (V): HA 4.195 4.195 3.602 0.593 RESID 66 (V): C 176.220 176.220 175.699 0.521 RESID 66 (V): CA 62.477 62.477 63.164 -0.687 RESID 66 (V): CB 32.677 32.677 31.703 0.974 RESID 66 (V): H 8.313 8.313 7.556 0.757 RESID 67 (R): N 131.490 131.490 127.368 4.122 RESID 67 (R): HA 4.048 4.048 4.602 -0.554 RESID 67 (R): C 173.497 173.497 174.304 -0.807 RESID 67 (R): CA 58.376 58.376 54.471 3.905 RESID 67 (R): CB 30.932 30.932 31.489 -0.557 RESID 67 (R): H 9.314 9.314 7.923 1.391 RESID 68 (L): N 130.230 130.230 127.222 3.008 RESID 68 (L): HA 5.204 5.204 4.552 0.652 RESID 68 (L): C 175.950 175.950 174.767 1.183 RESID 68 (L): CA 53.814 53.814 54.344 -0.530 RESID 68 (L): CB 44.093 44.093 43.163 0.930 RESID 68 (L): H 8.299 8.299 8.700 -0.401 RESID 69 (V): N 127.090 127.090 127.148 -0.058 RESID 69 (V): HA 4.327 4.327 4.448 -0.121 RESID 69 (V): C 176.155 176.155 174.883 1.272 RESID 69 (V): CA 61.354 61.354 60.692 0.662 RESID 69 (V): CB 35.105 35.105 34.684 0.421 RESID 69 (V): H 9.044 9.044 8.383 0.661 RESID 70 (E): N 128.672 128.672 125.962 2.710 RESID 70 (E): HA 3.916 3.916 3.907 0.009 RESID 70 (E): C 175.891 175.891 176.230 -0.339 RESID 70 (E): CA 56.830 56.830 57.340 -0.510 RESID 70 (E): CB 27.190 27.190 27.995 -0.805 RESID 70 (E): H 9.646 9.646 9.217 0.429 RESID 71 (G): N 117.967 117.967 103.716 14.251 RESID 71 (G): C 173.327 173.327 173.984 -0.657 RESID 71 (G): CA 46.048 46.048 45.402 0.646 RESID 71 (G): H 8.417 8.417 8.171 0.246 RESID 72 (I): N 123.402 123.402 123.623 -0.221 RESID 72 (I): HA 4.237 4.237 4.353 -0.116 RESID 72 (I): C 174.882 174.882 176.014 -1.132 RESID 72 (I): CA 61.428 61.428 61.766 -0.338 RESID 72 (I): CB 38.851 38.851 38.217 0.634 RESID 72 (I): H 8.124 8.124 7.974 0.150 RESID 73 (L): N 129.380 129.380 129.875 -0.495 RESID 73 (L): HA 5.199 5.199 4.927 0.272 RESID 73 (L): C 175.932 175.932 176.848 -0.916 RESID 73 (L): CA 54.245 54.245 54.020 0.225 RESID 73 (L): CB 41.882 41.882 40.419 1.463 RESID 73 (L): H 9.353 9.353 8.687 0.666 RESID 74 (H): N 120.040 120.040 126.616 -6.576 RESID 74 (H): HA 4.611 4.611 4.783 -0.172 RESID 74 (H): C 172.371 172.371 173.101 -0.730 RESID 74 (H): CA 53.825 53.825 54.464 -0.639 RESID 74 (H): CB 30.851 30.851 32.413 -1.562 RESID 74 (H): H 8.541 8.541 9.227 -0.686 RESID 75 (A): N 125.980 125.980 129.356 -3.376 RESID 75 (A): HA 1.749 1.749 3.925 -2.176 RESID 75 (A): CA 49.937 49.937 48.667 1.270 RESID 75 (A): CB 15.948 15.948 17.682 -1.734 RESID 75 (A): H 8.413 8.413 8.241 0.172 RESID 76 (P): HA 4.282 4.282 4.191 0.091 RESID 76 (P): C 176.185 176.185 176.011 0.174 RESID 76 (P): CA 62.281 62.281 61.863 0.418 RESID 76 (P): CB 32.272 32.272 32.303 -0.031 RESID 77 (D): N 122.297 122.297 116.852 5.445 RESID 77 (D): HA 4.090 4.090 4.429 -0.339 RESID 77 (D): C 176.977 176.977 176.765 0.212 RESID 77 (D): CA 57.504 57.504 55.459 2.045 RESID 77 (D): CB 39.910 39.910 40.269 -0.359 RESID 77 (D): H 8.454 8.454 8.289 0.165 RESID 78 (A): N 118.586 118.586 120.671 -2.085 RESID 78 (A): HA 4.249 4.249 4.361 -0.112 RESID 78 (A): C 177.458 177.458 177.706 -0.248 RESID 78 (A): CA 52.724 52.724 52.249 0.475 RESID 78 (A): CB 18.746 18.746 19.994 -1.248 RESID 78 (A): H 8.032 8.032 7.601 0.431 RESID 79 (G): N 107.830 107.830 105.414 2.416 RESID 79 (G): C 172.928 172.928 174.578 -1.650 RESID 79 (G): CA 43.341 43.341 44.236 -0.895 RESID 79 (G): H 7.902 7.902 7.260 0.642 RESID 80 (W): N 119.474 119.474 123.409 -3.935 RESID 80 (W): HA 4.535 4.535 4.816 -0.281 RESID 80 (W): C 180.190 180.190 177.522 2.668 RESID 80 (W): CA 58.670 58.670 58.313 0.357 RESID 80 (W): CB 31.086 31.086 30.268 0.818 RESID 80 (W): H 8.389 8.389 8.546 -0.157 RESID 81 (G): N 103.130 103.130 104.489 -1.359 RESID 81 (G): C 174.110 174.110 172.863 1.247 RESID 81 (G): CA 45.879 45.879 44.962 0.917 RESID 81 (G): H 8.519 8.519 8.591 -0.072 RESID 82 (N): N 120.652 120.652 119.053 1.599 RESID 82 (N): HA 5.076 5.076 5.391 -0.315 RESID 82 (N): C 175.211 175.211 175.096 0.115 RESID 82 (N): CA 51.985 51.985 52.276 -0.291 RESID 82 (N): CB 38.657 38.657 38.629 0.028 RESID 82 (N): H 8.800 8.800 8.434 0.366 RESID 83 (L): N 118.129 118.129 117.401 0.728 RESID 83 (L): HA 4.129 4.129 4.937 -0.808 RESID 83 (L): C 174.442 174.442 174.728 -0.286 RESID 83 (L): CA 54.799 54.799 53.568 1.231 RESID 83 (L): CB 41.857 41.857 42.474 -0.617 RESID 83 (L): H 6.883 6.883 7.639 -0.756 RESID 84 (V): N 118.316 118.316 118.107 0.209 RESID 84 (V): HA 4.055 4.055 4.323 -0.268 RESID 84 (V): C 174.630 174.630 174.049 0.581 RESID 84 (V): CA 62.443 62.443 60.977 1.466 RESID 84 (V): CB 31.958 31.958 34.103 -2.146 RESID 84 (V): H 7.835 7.835 7.741 0.094 RESID 85 (Y): N 128.110 128.110 126.552 1.558 RESID 85 (Y): HA 4.697 4.697 5.390 -0.693 RESID 85 (Y): C 174.313 174.313 173.818 0.495 RESID 85 (Y): CA 58.121 58.121 54.473 3.648 RESID 85 (Y): CB 40.540 40.540 41.157 -0.617 RESID 85 (Y): H 8.886 8.886 8.888 -0.002 RESID 86 (V): N 122.593 122.593 123.712 -1.119 RESID 86 (V): HA 4.755 4.755 3.950 0.805 RESID 86 (V): C 176.531 176.531 176.181 0.350 RESID 86 (V): CA 59.999 59.999 61.408 -1.409 RESID 86 (V): CB 33.419 33.419 32.537 0.882 RESID 86 (V): H 9.473 9.473 7.825 1.648 RESID 87 (V): N 124.298 124.298 124.586 -0.288 RESID 87 (V): HA 3.787 3.787 4.019 -0.232 RESID 87 (V): C 174.735 174.735 175.038 -0.303 RESID 87 (V): CA 63.726 63.726 62.206 1.520 RESID 87 (V): CB 32.723 32.723 32.099 0.624 RESID 87 (V): H 7.864 7.864 8.146 -0.282 RESID 88 (N): N 123.146 123.146 124.310 -1.164 RESID 88 (N): HA 4.774 4.774 4.745 0.029 RESID 88 (N): C 172.900 172.900 173.588 -0.688 RESID 88 (N): CA 51.332 51.332 52.168 -0.836 RESID 88 (N): CB 40.773 40.773 41.575 -0.802 RESID 88 (N): H 7.786 7.786 7.953 -0.167 N HA C CA CB H RESID 4 (S): -1.685 -0.360 0.591 -0.370 -0.152 -0.072 RESID 5 (H): -4.884 -0.070 -0.397 -0.396 -1.512 -0.090 RESID 6 (H): 0.902 -0.187 -0.839 -0.375 -1.644 0.742 RESID 7 (H): -2.085 -0.194 -0.533 0.187 -2.429 0.640 RESID 8 (H): 3.017 -0.156 -1.447 -0.533 -1.190 0.199 RESID 9 (H): -2.226 -0.151 -0.995 -0.272 -0.442 0.023 RESID 10 (H): 2.504 0.089 -1.880 -2.159 -1.213 0.572 RESID 11 (G): 3.636 ----- 0.557 0.698 ----- 0.107 RESID 12 (S): 2.650 -0.176 0.600 0.877 -1.431 0.118 RESID 13 (M): 0.224 0.004 -0.327 0.575 -1.052 0.093 RESID 14 (S): -3.248 -0.090 -0.251 ----- ----- -0.296 RESID 15 (E): -2.687 -0.382 -0.346 0.264 -1.669 -0.519 RESID 16 (Y): 3.959 0.105 0.284 1.176 0.476 0.196 RESID 17 (I): -5.439 0.115 0.825 -0.507 0.694 0.856 RESID 18 (R): -6.134 -0.571 0.057 1.180 0.147 0.198 RESID 19 (V): 1.565 -0.276 -0.837 0.980 0.226 0.679 RESID 20 (T): 3.311 0.194 -2.685 -1.815 0.165 0.653 RESID 21 (E): -0.073 0.994 -0.311 -2.105 -1.208 -0.104 RESID 22 (D): 2.829 -0.088 0.203 1.007 -0.047 0.299 RESID 23 (E): 6.760 -0.218 -1.338 1.152 -0.497 0.672 RESID 24 (N): -0.718 0.104 -0.411 -0.388 0.060 0.602 RESID 25 (D): -0.227 0.171 -0.090 -1.080 -1.536 0.253 RESID 26 (E): 0.668 0.268 ----- -1.840 -0.900 0.241 RESID 27 (P): ----- 0.249 0.659 -0.553 1.530 ----- RESID 28 (I): -6.089 0.089 1.402 0.423 -0.048 1.344 RESID 29 (E): -6.714 -0.180 0.049 0.514 -1.081 -0.168 RESID 30 (I): 6.335 0.007 ----- -1.730 -0.839 0.805 RESID 31 (P): ----- -0.168 -0.182 -0.131 0.359 ----- RESID 32 (S): -2.915 0.016 1.764 0.166 0.029 -0.448 RESID 33 (E): -2.997 -0.167 1.031 ----- -0.705 0.560 RESID 34 (D): -0.279 -0.159 -1.471 0.058 -0.855 0.249 RESID 35 (D): -2.123 0.014 0.288 -2.660 -0.958 -0.827 RESID 36 (G): 0.780 ----- 1.351 0.313 ----- 0.475 RESID 37 (T): 0.851 -0.244 2.236 0.654 -0.210 0.267 RESID 38 (V): -2.013 -0.103 0.616 -0.221 0.145 -0.108 RESID 39 (L): -0.626 0.237 0.836 0.010 -1.868 -0.074 RESID 40 (L): 1.702 -0.065 -0.083 0.863 -0.607 -0.139 RESID 41 (S): 0.206 0.131 0.959 -0.782 -0.881 0.463 RESID 42 (T): 3.858 -0.189 0.482 0.574 -0.853 -0.092 RESID 43 (V): -0.068 -0.146 1.101 0.446 0.461 -0.213 RESID 44 (T): 1.600 -0.171 0.919 0.383 0.630 1.481 RESID 45 (A): -3.037 0.057 -0.259 0.338 -0.578 0.123 RESID 46 (Q): -0.655 -0.159 -1.020 -0.464 -1.109 -0.692 RESID 47 (F): -0.771 -0.068 ----- 1.087 0.941 0.830 RESID 48 (P): ----- -0.053 0.652 0.618 -0.465 ----- RESID 49 (G): 0.345 ----- 0.217 -0.158 ----- 0.031 RESID 50 (A): 0.173 -0.755 0.897 1.479 1.238 0.429 RESID 51 (C): -9.374 -0.119 -0.799 -2.311 -0.249 0.897 RESID 52 (G): -1.016 ----- -1.102 0.370 ----- -0.957 RESID 53 (L): -4.315 -0.068 -0.720 1.282 4.310 0.734 RESID 54 (R): -0.696 1.203 -0.846 0.091 0.462 1.205 RESID 55 (Y): -2.715 0.049 -2.032 -1.774 0.665 0.758 RESID 56 (R): -2.379 -0.495 1.436 0.700 -1.491 0.509 RESID 57 (N): 2.715 -0.420 ----- 1.218 -1.530 -0.345 RESID 58 (P): ----- -0.232 0.109 -0.038 0.311 ----- RESID 59 (V): 3.340 -0.246 0.683 0.694 0.180 0.145 RESID 60 (S): -1.484 0.017 0.944 -0.924 1.506 -0.046 RESID 61 (Q): -1.216 -0.080 -0.522 0.272 -0.099 0.031 RESID 62 (C): 0.097 0.005 -0.667 -0.142 -0.025 -0.398 RESID 63 (M): 4.932 -0.686 1.409 0.049 -0.046 0.445 RESID 64 (R): 3.317 0.082 -1.351 -3.275 1.942 0.853 RESID 65 (G): 16.117 ----- 1.150 ----- ----- 0.145 RESID 66 (V): 3.378 0.593 0.521 -0.687 0.974 0.757 RESID 67 (R): 4.122 -0.554 -0.807 3.905 -0.557 1.391 RESID 68 (L): 3.008 0.652 1.183 -0.530 0.930 -0.401 RESID 69 (V): -0.058 -0.121 1.272 0.662 0.421 0.661 RESID 70 (E): 2.710 0.009 -0.339 -0.510 -0.805 0.429 RESID 71 (G): 14.251 ----- -0.657 0.646 ----- 0.246 RESID 72 (I): -0.221 -0.116 -1.132 -0.338 0.634 0.150 RESID 73 (L): -0.495 0.272 -0.916 0.225 1.463 0.666 RESID 74 (H): -6.576 -0.172 -0.730 -0.639 -1.562 -0.686 RESID 75 (A): -3.376 -2.176 ----- 1.270 -1.734 0.172 RESID 76 (P): ----- 0.091 0.174 0.418 -0.031 ----- RESID 77 (D): 5.445 -0.339 0.212 2.045 -0.359 0.165 RESID 78 (A): -2.085 -0.112 -0.248 0.475 -1.248 0.431 RESID 79 (G): 2.416 ----- -1.650 -0.895 ----- 0.642 RESID 80 (W): -3.935 -0.281 2.668 0.357 0.818 -0.157 RESID 81 (G): -1.359 ----- 1.247 0.917 ----- -0.072 RESID 82 (N): 1.599 -0.315 0.115 -0.291 0.028 0.366 RESID 83 (L): 0.728 -0.808 -0.286 1.231 -0.617 -0.756 RESID 84 (V): 0.209 -0.268 0.581 1.466 -2.146 0.094 RESID 85 (Y): 1.558 -0.693 0.495 3.648 -0.617 -0.002 RESID 86 (V): -1.119 0.805 0.350 -1.409 0.882 1.648 RESID 87 (V): -0.288 -0.232 -0.303 1.520 0.624 -0.282 RESID 88 (N): -1.164 0.029 -0.688 -0.836 -0.802 -0.167 DATA CS_STAT_INFO N RMS: 3.919 ppm Count: 80 Average Difference: -0.203 +/- 3.939 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 95 Average Difference: 0.062 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 81 Average Difference: -0.010 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 83 Average Difference: -0.081 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 76 Average Difference: 0.245 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 80 Average Difference: -0.245 +/- 0.526 ppm