For BMRB entry 17705: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 117.850 -1.610 RESID 2 (S): HA 4.389 4.389 5.121 -0.732 RESID 2 (S): CB 61.141 61.141 65.584 -4.443 RESID 2 (S): H 8.111 8.111 8.971 -0.860 RESID 3 (Y): N 121.776 121.776 115.612 6.164 RESID 3 (Y): HA 4.545 4.545 5.029 -0.484 RESID 3 (Y): CA 55.295 55.295 58.560 -3.265 RESID 3 (Y): CB 36.113 36.113 40.146 -4.033 RESID 3 (Y): H 8.062 8.062 8.622 -0.560 RESID 4 (G): N 110.102 110.102 107.678 2.424 RESID 4 (G): CA 42.578 42.578 44.777 -2.199 RESID 4 (G): H 8.221 8.221 7.337 0.884 RESID 5 (R): N 121.307 121.307 119.328 1.979 RESID 5 (R): HA 4.582 4.582 3.645 0.937 RESID 5 (R): CA 51.020 51.020 55.690 -4.670 RESID 5 (R): CB 27.731 27.731 29.691 -1.960 RESID 5 (R): H 7.967 7.967 6.945 1.022 RESID 8 (P): HA 4.331 4.331 4.427 -0.096 RESID 8 (P): CA 60.519 60.519 62.866 -2.347 RESID 8 (P): CB 29.290 29.290 32.266 -2.976 RESID 9 (D): N 119.234 119.234 119.452 -0.218 RESID 9 (D): HA 4.542 4.542 4.560 -0.018 RESID 9 (D): CB 38.419 38.419 38.031 0.388 RESID 9 (D): H 8.260 8.260 8.704 -0.444 RESID 10 (V): N 119.005 119.005 113.622 5.383 RESID 10 (V): HA 4.031 4.031 3.890 0.141 RESID 10 (V): CA 60.068 60.068 63.526 -3.458 RESID 10 (V): CB 29.848 29.848 31.380 -1.532 RESID 10 (V): H 7.903 7.903 7.363 0.540 RESID 11 (E): N 122.556 122.556 120.514 2.042 RESID 11 (E): HA 4.132 4.132 4.090 0.042 RESID 11 (E): CA 54.758 54.758 58.067 -3.309 RESID 11 (E): CB 27.210 27.210 28.400 -1.190 RESID 11 (E): H 8.304 8.304 8.439 -0.135 RESID 12 (G): N 108.250 108.250 105.294 2.956 RESID 12 (G): CA 42.772 42.772 45.009 -2.237 RESID 12 (G): H 8.187 8.187 7.657 0.530 RESID 13 (M): N 118.678 118.678 117.041 1.637 RESID 13 (M): HA 4.606 4.606 4.760 -0.154 RESID 13 (M): CB 30.713 30.713 36.751 -6.037 RESID 13 (M): H 7.798 7.798 7.675 0.123 RESID 14 (T): N 116.971 116.971 114.366 2.605 RESID 14 (T): HA 4.469 4.469 4.613 -0.144 RESID 14 (T): CA 60.072 60.072 62.675 -2.603 RESID 14 (T): CB 67.533 67.533 71.002 -3.469 RESID 14 (T): H 8.693 8.693 8.846 -0.153 RESID 15 (S): N 121.549 121.549 119.608 1.941 RESID 15 (S): HA 5.369 5.369 5.169 0.200 RESID 15 (S): CA 55.530 55.530 60.289 -4.759 RESID 15 (S): CB 62.465 62.465 64.007 -1.542 RESID 15 (S): H 8.813 8.813 8.230 0.583 RESID 16 (L): N 122.760 122.760 125.429 -2.669 RESID 16 (L): HA 5.115 5.115 4.453 0.662 RESID 16 (L): CA 50.197 50.197 54.013 -3.816 RESID 16 (L): CB 41.621 41.621 44.739 -3.118 RESID 16 (L): H 9.287 9.287 8.213 1.074 RESID 17 (K): N 123.384 123.384 123.272 0.112 RESID 17 (K): HA 4.794 4.794 5.257 -0.463 RESID 17 (K): CA 52.581 52.581 54.390 -1.809 RESID 17 (K): CB 32.253 32.253 35.886 -3.633 RESID 17 (K): H 9.240 9.240 8.863 0.377 RESID 18 (V): N 129.496 129.496 124.740 4.756 RESID 18 (V): HA 4.765 4.765 4.743 0.022 RESID 18 (V): CA 58.230 58.230 60.573 -2.343 RESID 18 (V): CB 30.753 30.753 35.882 -5.129 RESID 18 (V): H 9.194 9.194 7.909 1.285 RESID 19 (D): N 126.148 126.148 124.486 1.662 RESID 19 (D): HA 5.298 5.298 5.033 0.265 RESID 19 (D): CA 50.063 50.063 51.951 -1.888 RESID 19 (D): CB 42.733 42.733 44.797 -2.064 RESID 19 (D): H 9.382 9.382 8.903 0.479 RESID 20 (N): N 113.840 113.840 117.912 -4.072 RESID 20 (N): HA 4.458 4.458 4.656 -0.198 RESID 20 (N): CA 51.127 51.127 54.157 -3.030 RESID 20 (N): CB 35.050 35.050 38.200 -3.150 RESID 20 (N): H 8.736 8.736 8.695 0.041 RESID 21 (L): N 115.267 115.267 122.865 -7.598 RESID 21 (L): HA 4.389 4.389 4.706 -0.317 RESID 21 (L): CA 51.169 51.169 53.422 -2.253 RESID 21 (L): CB 41.175 41.175 45.339 -4.164 RESID 21 (L): H 7.661 7.661 8.775 -1.114 RESID 22 (T): N 111.721 111.721 113.142 -1.421 RESID 22 (T): CB 68.066 68.066 69.738 -1.672 RESID 22 (T): H 8.377 8.377 8.491 -0.114 RESID 23 (Y): N 122.454 122.454 119.204 3.250 RESID 23 (Y): HA 4.308 4.308 4.169 0.139 RESID 23 (Y): CA 56.577 56.577 59.462 -2.885 RESID 23 (Y): CB 34.393 34.393 36.422 -2.029 RESID 23 (Y): H 8.601 8.601 7.939 0.662 RESID 24 (R): N 114.958 114.958 119.126 -4.168 RESID 24 (R): HA 4.214 4.214 4.298 -0.084 RESID 24 (R): CA 53.271 53.271 55.376 -2.105 RESID 24 (R): CB 27.388 27.388 31.145 -3.757 RESID 24 (R): H 7.366 7.366 7.997 -0.631 RESID 25 (T): N 119.016 119.016 115.425 3.591 RESID 25 (T): HA 4.037 4.037 4.074 -0.037 RESID 25 (T): CA 62.031 62.031 64.632 -2.601 RESID 25 (T): CB 65.705 65.705 68.926 -3.221 RESID 25 (T): H 7.356 7.356 8.018 -0.662 RESID 26 (S): N 124.554 124.554 113.915 10.639 RESID 26 (S): HA 4.834 4.834 4.202 0.632 RESID 26 (S): CA 52.978 52.978 58.446 -5.468 RESID 26 (S): CB 61.637 61.637 62.876 -1.238 RESID 26 (S): H 8.404 8.404 7.924 0.480 RESID 27 (P): HA 4.041 4.041 4.245 -0.204 RESID 27 (P): CA 63.077 63.077 65.373 -2.296 RESID 28 (D): N 115.821 115.821 117.567 -1.746 RESID 28 (D): HA 4.373 4.373 4.452 -0.079 RESID 28 (D): CA 54.581 54.581 57.828 -3.247 RESID 28 (D): CB 38.215 38.215 40.642 -2.427 RESID 28 (D): H 8.022 8.022 8.738 -0.716 RESID 29 (T): N 118.403 118.403 116.674 1.729 RESID 29 (T): HA 3.898 3.898 4.089 -0.191 RESID 29 (T): CA 63.704 63.704 65.892 -2.188 RESID 29 (T): CB 65.555 65.555 68.835 -3.280 RESID 29 (T): H 7.791 7.791 7.532 0.259 RESID 30 (L): N 119.247 119.247 121.405 -2.158 RESID 30 (L): HA 4.038 4.038 4.160 -0.122 RESID 30 (L): CA 55.100 55.100 57.855 -2.755 RESID 30 (L): CB 39.802 39.802 41.642 -1.840 RESID 30 (L): H 7.607 7.607 7.629 -0.022 RESID 31 (R): N 118.798 118.798 119.389 -0.591 RESID 31 (R): HA 3.640 3.640 4.107 -0.467 RESID 31 (R): CA 58.315 58.315 58.997 -0.682 RESID 31 (R): CB 27.554 27.554 29.873 -2.319 RESID 31 (R): H 8.547 8.547 8.155 0.392 RESID 32 (R): N 116.038 116.038 117.617 -1.579 RESID 32 (R): HA 4.062 4.062 4.324 -0.262 RESID 32 (R): CA 56.686 56.686 58.476 -1.790 RESID 32 (R): H 7.732 7.732 7.744 -0.012 RESID 33 (V): N 115.825 115.825 118.098 -2.273 RESID 33 (V): HA 3.844 3.844 3.936 -0.092 RESID 33 (V): CA 62.730 62.730 64.159 -1.429 RESID 33 (V): CB 29.490 29.490 32.216 -2.726 RESID 33 (V): H 7.837 7.837 7.559 0.278 RESID 34 (F): N 116.175 116.175 116.694 -0.519 RESID 34 (F): HA 4.497 4.497 4.885 -0.388 RESID 34 (F): CA 60.254 60.254 59.338 0.916 RESID 34 (F): CB 36.260 36.260 41.181 -4.921 RESID 34 (F): H 8.194 8.194 7.670 0.524 RESID 35 (E): N 119.377 119.377 121.263 -1.886 RESID 35 (E): HA 5.049 5.049 4.217 0.832 RESID 35 (E): CA 54.911 54.911 59.016 -4.105 RESID 35 (E): CB 26.222 26.222 28.817 -2.595 RESID 35 (E): H 8.669 8.669 8.895 -0.226 RESID 36 (K): N 118.371 118.371 118.724 -0.353 RESID 36 (K): HA 3.872 3.872 4.028 -0.156 RESID 36 (K): CA 55.479 55.479 58.369 -2.890 RESID 36 (K): CB 29.220 29.220 31.476 -2.256 RESID 36 (K): H 6.866 6.866 8.248 -1.382 RESID 37 (Y): N 115.053 115.053 118.173 -3.120 RESID 37 (Y): HA 4.313 4.313 4.349 -0.036 RESID 37 (Y): CA 56.131 56.131 59.775 -3.644 RESID 37 (Y): CB 36.762 36.762 39.079 -2.317 RESID 37 (Y): H 7.637 7.637 7.770 -0.133 RESID 38 (G): N 104.732 104.732 105.814 -1.082 RESID 38 (G): CA 41.693 41.693 45.345 -3.652 RESID 38 (G): H 7.353 7.353 7.973 -0.620 RESID 39 (R): N 115.823 115.823 119.170 -3.347 RESID 39 (R): HA 4.326 4.326 4.469 -0.143 RESID 39 (R): CA 54.564 54.564 55.177 -0.613 RESID 39 (R): CB 27.851 27.851 33.014 -5.163 RESID 39 (R): H 7.975 7.975 8.122 -0.147 RESID 40 (V): N 129.287 129.287 119.946 9.341 RESID 40 (V): HA 3.691 3.691 3.451 0.240 RESID 40 (V): CA 59.277 59.277 61.052 -1.775 RESID 40 (V): CB 30.718 30.718 33.483 -2.765 RESID 40 (V): H 8.826 8.826 8.410 0.416 RESID 41 (G): N 115.247 115.247 115.131 0.116 RESID 41 (G): CA 43.210 43.210 46.017 -2.807 RESID 41 (G): H 9.023 9.023 8.074 0.949 RESID 42 (D): N 117.313 117.313 118.704 -1.391 RESID 42 (D): HA 4.647 4.647 4.845 -0.198 RESID 42 (D): CB 41.581 41.581 44.605 -3.024 RESID 42 (D): H 7.375 7.375 8.083 -0.708 RESID 43 (V): N 121.209 121.209 122.988 -1.779 RESID 43 (V): HA 4.643 4.643 4.338 0.305 RESID 43 (V): CB 32.042 32.042 33.829 -1.787 RESID 43 (V): H 7.799 7.799 8.497 -0.698 RESID 44 (Y): N 127.478 127.478 126.588 0.890 RESID 44 (Y): HA 5.054 5.054 4.832 0.222 RESID 44 (Y): CA 52.893 52.893 56.440 -3.547 RESID 44 (Y): CB 38.774 38.774 41.166 -2.392 RESID 44 (Y): H 9.056 9.056 8.097 0.959 RESID 45 (I): N 128.848 128.848 119.979 8.869 RESID 45 (I): HA 4.397 4.397 4.302 0.095 RESID 45 (I): CA 55.655 55.655 57.213 -1.558 RESID 45 (I): CB 36.370 36.370 39.806 -3.436 RESID 45 (I): H 8.484 8.484 8.512 -0.028 RESID 46 (P): HA 4.059 4.059 4.625 -0.566 RESID 46 (P): CA 59.761 59.761 62.358 -2.597 RESID 47 (R): N 119.796 119.796 120.585 -0.789 RESID 47 (R): HA 4.436 4.436 4.042 0.394 RESID 47 (R): CB 29.974 29.974 30.880 -0.906 RESID 47 (R): H 8.131 8.131 7.700 0.431 RESID 48 (D): N 122.427 122.427 120.233 2.194 RESID 48 (D): HA 4.437 4.437 4.481 -0.044 RESID 48 (D): CA 51.648 51.648 55.309 -3.661 RESID 48 (D): CB 40.354 40.354 41.034 -0.680 RESID 48 (D): H 8.511 8.511 8.186 0.325 RESID 49 (R): N 124.150 124.150 118.798 5.352 RESID 49 (R): HA 3.999 3.999 4.472 -0.473 RESID 49 (R): CB 27.658 27.658 31.165 -3.507 RESID 49 (R): H 8.546 8.546 8.493 0.053 RESID 50 (Y): N 118.236 118.236 115.771 2.465 RESID 50 (Y): HA 4.653 4.653 4.836 -0.183 RESID 50 (Y): CB 35.932 35.932 38.896 -2.964 RESID 50 (Y): H 8.376 8.376 7.546 0.830 RESID 51 (T): N 111.445 111.445 111.973 -0.528 RESID 51 (T): HA 4.306 4.306 4.550 -0.244 RESID 51 (T): CA 59.280 59.280 60.736 -1.456 RESID 51 (T): CB 67.748 67.748 71.676 -3.928 RESID 51 (T): H 8.790 8.790 7.252 1.538 RESID 52 (K): N 115.778 115.778 120.220 -4.442 RESID 52 (K): HA 3.986 3.986 4.578 -0.592 RESID 52 (K): CA 55.190 55.190 55.233 -0.043 RESID 52 (K): H 7.947 7.947 8.614 -0.667 RESID 53 (E): N 118.931 118.931 116.396 2.535 RESID 53 (E): HA 4.322 4.322 4.788 -0.466 RESID 53 (E): CB 28.361 28.361 32.075 -3.714 RESID 53 (E): H 7.881 7.881 7.495 0.386 RESID 54 (S): N 116.268 116.268 113.323 2.945 RESID 54 (S): HA 4.324 4.324 4.876 -0.552 RESID 54 (S): CA 55.543 55.543 56.667 -1.124 RESID 54 (S): CB 61.291 61.291 65.977 -4.686 RESID 54 (S): H 8.472 8.472 8.439 0.033 RESID 55 (R): N 121.084 121.084 121.877 -0.793 RESID 55 (R): HA 4.333 4.333 4.362 -0.029 RESID 55 (R): CB 28.239 28.239 30.455 -2.216 RESID 55 (R): H 8.121 8.121 8.712 -0.591 RESID 56 (G): CA 43.195 43.195 44.790 -1.595 RESID 56 (G): H 8.334 8.334 8.398 -0.064 RESID 57 (F): N 113.361 113.361 114.483 -1.122 RESID 57 (F): HA 5.663 5.663 5.013 0.650 RESID 57 (F): CA 51.884 51.884 55.203 -3.320 RESID 57 (F): CB 39.460 39.460 40.477 -1.017 RESID 57 (F): H 6.980 6.980 7.578 -0.598 RESID 58 (A): N 118.350 118.350 123.312 -4.962 RESID 58 (A): HA 4.816 4.816 4.543 0.273 RESID 58 (A): CA 47.169 47.169 50.655 -3.486 RESID 58 (A): CB 23.281 23.281 21.399 1.881 RESID 58 (A): H 8.854 8.854 8.103 0.751 RESID 59 (F): N 116.210 116.210 118.813 -2.603 RESID 59 (F): HA 5.791 5.791 4.667 1.124 RESID 59 (F): CA 53.739 53.739 56.924 -3.185 RESID 59 (F): CB 38.926 38.926 41.275 -2.349 RESID 59 (F): H 9.011 9.011 7.982 1.029 RESID 60 (V): N 123.082 123.082 120.722 2.360 RESID 60 (V): HA 4.347 4.347 4.381 -0.034 RESID 60 (V): CA 58.696 58.696 61.775 -3.079 RESID 60 (V): CB 31.593 31.593 32.901 -1.308 RESID 60 (V): H 8.878 8.878 7.574 1.304 RESID 61 (R): N 125.689 125.689 126.355 -0.666 RESID 61 (R): HA 5.232 5.232 5.299 -0.067 RESID 61 (R): CA 52.185 52.185 54.204 -2.019 RESID 61 (R): H 8.649 8.649 9.031 -0.382 RESID 62 (F): N 123.552 123.552 123.434 0.118 RESID 62 (F): HA 4.829 4.829 4.700 0.129 RESID 62 (F): CA 54.999 54.999 55.493 -0.494 RESID 62 (F): CB 39.483 39.483 42.272 -2.789 RESID 62 (F): H 9.152 9.152 8.567 0.585 RESID 63 (H): N 119.487 119.487 119.146 0.341 RESID 63 (H): HA 4.401 4.401 4.650 -0.249 RESID 63 (H): CB 27.417 27.417 30.326 -2.909 RESID 63 (H): H 7.904 7.904 8.090 -0.186 RESID 64 (D): N 119.624 119.624 119.851 -0.227 RESID 64 (D): HA 5.032 5.032 4.913 0.119 RESID 64 (D): CA 50.238 50.238 53.303 -3.065 RESID 64 (D): CB 41.570 41.570 42.587 -1.016 RESID 64 (D): H 9.103 9.103 7.920 1.183 RESID 65 (K): N 127.479 127.479 125.770 1.709 RESID 65 (K): HA 3.860 3.860 4.140 -0.280 RESID 65 (K): CA 57.124 57.124 58.768 -1.644 RESID 65 (K): CB 30.285 30.285 32.280 -1.995 RESID 65 (K): H 8.743 8.743 8.834 -0.091 RESID 66 (R): N 118.795 118.795 118.600 0.195 RESID 66 (R): HA 4.063 4.063 4.462 -0.399 RESID 66 (R): CA 56.060 56.060 58.161 -2.101 RESID 66 (R): CB 26.773 26.773 29.549 -2.776 RESID 66 (R): H 8.604 8.604 8.950 -0.346 RESID 67 (D): N 119.686 119.686 119.684 0.002 RESID 67 (D): HA 4.202 4.202 4.658 -0.456 RESID 67 (D): CA 54.218 54.218 57.160 -2.942 RESID 67 (D): CB 38.074 38.074 40.632 -2.558 RESID 67 (D): H 7.105 7.105 7.936 -0.831 RESID 68 (A): N 119.709 119.709 123.031 -3.322 RESID 68 (A): HA 2.826 2.826 3.672 -0.846 RESID 68 (A): CA 51.679 51.679 54.830 -3.151 RESID 68 (A): CB 15.590 15.590 18.504 -2.914 RESID 68 (A): H 6.848 6.848 7.934 -1.086 RESID 69 (E): N 117.431 117.431 119.891 -2.460 RESID 69 (E): HA 3.655 3.655 3.888 -0.233 RESID 69 (E): CA 57.169 57.169 59.961 -2.792 RESID 69 (E): CB 26.500 26.500 29.533 -3.033 RESID 69 (E): H 8.008 8.008 8.296 -0.288 RESID 70 (D): N 120.512 120.512 119.173 1.339 RESID 70 (D): HA 4.266 4.266 4.412 -0.146 RESID 70 (D): CB 37.517 37.517 40.469 -2.952 RESID 70 (D): H 8.022 8.022 7.708 0.314 RESID 71 (A): N 122.325 122.325 121.958 0.367 RESID 71 (A): HA 2.785 2.785 2.563 0.222 RESID 71 (A): CA 51.734 51.734 54.428 -2.694 RESID 71 (A): CB 17.148 17.148 18.356 -1.208 RESID 71 (A): H 8.109 8.109 7.391 0.718 RESID 72 (M): N 118.595 118.595 118.526 0.069 RESID 72 (M): HA 3.657 3.657 4.077 -0.420 RESID 72 (M): CA 57.163 57.163 58.721 -1.558 RESID 72 (M): CB 30.248 30.248 32.769 -2.521 RESID 72 (M): H 8.293 8.293 8.132 0.161 RESID 73 (D): N 117.126 117.126 118.832 -1.706 RESID 73 (D): HA 4.324 4.324 4.471 -0.147 RESID 73 (D): CA 54.048 54.048 56.077 -2.029 RESID 73 (D): CB 38.348 38.348 40.915 -2.567 RESID 73 (D): H 7.784 7.784 8.157 -0.373 RESID 74 (A): N 117.971 117.971 117.735 0.236 RESID 74 (A): HA 4.111 4.111 4.443 -0.332 RESID 74 (A): CA 51.374 51.374 52.273 -0.899 RESID 74 (A): CB 17.653 17.653 20.424 -2.771 RESID 74 (A): H 7.366 7.366 7.337 0.029 RESID 75 (M): N 112.248 112.248 114.927 -2.679 RESID 75 (M): HA 4.756 4.756 4.553 0.203 RESID 75 (M): CA 50.696 50.696 54.471 -3.775 RESID 75 (M): H 8.077 8.077 7.422 0.655 RESID 76 (D): N 120.144 120.144 121.726 -1.582 RESID 76 (D): HA 4.413 4.413 4.424 -0.011 RESID 76 (D): CA 54.930 54.930 56.026 -1.096 RESID 76 (D): CB 38.580 38.580 40.945 -2.365 RESID 76 (D): H 7.915 7.915 8.005 -0.090 RESID 77 (G): N 117.810 117.810 114.466 3.344 RESID 77 (G): CA 42.848 42.848 45.841 -2.993 RESID 77 (G): H 8.680 8.680 8.743 -0.063 RESID 78 (A): N 123.748 123.748 121.888 1.860 RESID 78 (A): HA 4.327 4.327 4.280 0.047 RESID 78 (A): CA 48.968 48.968 51.680 -2.712 RESID 78 (A): CB 17.479 17.479 19.195 -1.716 RESID 78 (A): H 7.918 7.918 7.636 0.282 RESID 79 (V): N 118.622 118.622 118.645 -0.023 RESID 79 (V): HA 4.640 4.640 3.940 0.700 RESID 79 (V): CB 29.622 29.622 31.105 -1.484 RESID 79 (V): H 8.091 8.091 7.822 0.269 RESID 80 (L): N 129.451 129.451 124.895 4.556 RESID 80 (L): HA 4.545 4.545 4.049 0.496 RESID 80 (L): CA 51.948 51.948 57.582 -5.634 RESID 80 (L): CB 42.680 42.680 41.828 0.852 RESID 80 (L): H 8.875 8.875 8.372 0.503 RESID 81 (D): N 129.610 129.610 115.929 13.681 RESID 81 (D): HA 4.233 4.233 4.684 -0.451 RESID 81 (D): CA 52.275 52.275 53.977 -1.702 RESID 81 (D): CB 37.258 37.258 41.940 -4.682 RESID 81 (D): H 9.445 9.445 8.126 1.319 RESID 82 (G): N 100.657 100.657 107.415 -6.758 RESID 82 (G): CA 42.885 42.885 45.139 -2.254 RESID 82 (G): H 8.008 8.008 8.212 -0.204 RESID 83 (R): N 120.179 120.179 118.271 1.908 RESID 83 (R): HA 4.546 4.546 4.658 -0.112 RESID 83 (R): CA 50.948 50.948 56.203 -5.255 RESID 83 (R): CB 30.568 30.568 31.515 -0.946 RESID 83 (R): H 7.499 7.499 8.225 -0.726 RESID 84 (E): N 121.274 121.274 119.653 1.621 RESID 84 (E): HA 4.319 4.319 4.197 0.122 RESID 84 (E): CA 53.017 53.017 56.248 -3.231 RESID 84 (E): CB 27.189 27.189 29.092 -1.903 RESID 84 (E): H 8.369 8.369 8.012 0.357 RESID 85 (L): N 128.104 128.104 122.582 5.522 RESID 85 (L): HA 4.550 4.550 4.150 0.400 RESID 85 (L): CA 51.786 51.786 56.817 -5.031 RESID 85 (L): CB 40.888 40.888 42.261 -1.373 RESID 85 (L): H 9.356 9.356 8.240 1.116 RESID 86 (R): N 121.349 121.349 121.063 0.286 RESID 86 (R): HA 5.154 5.154 5.051 0.103 RESID 86 (R): CA 51.649 51.649 53.666 -2.017 RESID 86 (R): CB 29.575 29.575 33.195 -3.620 RESID 86 (R): H 7.677 7.677 8.346 -0.669 RESID 87 (V): N 126.888 126.888 123.142 3.746 RESID 87 (V): HA 5.141 5.141 4.778 0.363 RESID 87 (V): CA 58.525 58.525 60.885 -2.360 RESID 87 (V): CB 31.933 31.933 34.906 -2.973 RESID 87 (V): H 9.435 9.435 8.852 0.583 RESID 88 (Q): N 122.184 122.184 122.276 -0.092 RESID 88 (Q): HA 4.935 4.935 4.707 0.228 RESID 88 (Q): CA 50.990 50.990 53.920 -2.930 RESID 88 (Q): CB 31.360 31.360 32.108 -0.748 RESID 88 (Q): H 8.520 8.520 8.994 -0.474 RESID 89 (M): N 122.187 122.187 120.319 1.868 RESID 89 (M): HA 4.660 4.660 4.281 0.379 RESID 89 (M): CB 29.398 29.398 31.798 -2.400 RESID 89 (M): H 8.699 8.699 8.956 -0.257 RESID 90 (A): N 127.406 127.406 127.315 0.091 RESID 90 (A): HA 4.449 4.449 4.008 0.441 RESID 90 (A): CA 49.582 49.582 52.267 -2.685 RESID 90 (A): CB 17.798 17.798 19.735 -1.938 RESID 90 (A): H 8.592 8.592 8.751 -0.159 RESID 91 (R): N 119.981 119.981 112.384 7.597 RESID 91 (R): HA 4.319 4.319 3.751 0.568 RESID 91 (R): CA 53.218 53.218 57.778 -4.560 RESID 91 (R): CB 28.634 28.634 27.995 0.639 RESID 91 (R): H 8.299 8.299 7.937 0.362 RESID 92 (Y): N 121.757 121.757 116.535 5.222 RESID 92 (Y): HA 4.466 4.466 4.445 0.021 RESID 92 (Y): CA 55.090 55.090 57.925 -2.835 RESID 92 (Y): CB 36.470 36.470 38.863 -2.393 RESID 92 (Y): H 8.182 8.182 7.066 1.116 RESID 93 (G): N 110.707 110.707 106.218 4.489 RESID 93 (G): CA 42.342 42.342 44.962 -2.620 RESID 93 (G): H 7.969 7.969 8.780 -0.811 RESID 94 (R): N 121.504 121.504 121.934 -0.430 RESID 94 (R): HA 4.465 4.465 4.640 -0.175 RESID 94 (R): CA 51.049 51.049 54.208 -3.159 RESID 94 (R): H 7.930 7.930 8.323 -0.393 RESID 97 (D): N 120.004 120.004 119.123 0.881 RESID 97 (D): H 8.289 8.289 8.222 0.067 RESID 98 (S): N 115.594 115.594 113.948 1.646 RESID 98 (S): HA 4.348 4.348 4.122 0.226 RESID 98 (S): CB 61.181 61.181 63.060 -1.879 RESID 98 (S): H 8.128 8.128 8.852 -0.724 RESID 99 (H): CB 27.069 27.069 32.327 -5.258 RESID 99 (H): H 8.290 8.290 7.733 0.557 RESID 100 (H): N 120.371 120.371 119.066 1.305 RESID 100 (H): CB 27.050 27.050 32.041 -4.991 RESID 100 (H): H 7.251 7.251 7.665 -0.414 N HA C CA CB H RESID 3 (Y): 6.164 -0.484 ----- -3.265 -4.033 -0.560 RESID 4 (G): 2.424 ----- ----- -2.199 ----- 0.884 RESID 5 (R): 1.979 0.937 ----- -4.670 -1.960 1.022 RESID 8 (P): ----- -0.096 ----- -2.347 -2.976 ----- RESID 9 (D): -0.218 -0.018 ----- ----- 0.388 -0.444 RESID 10 (V): 5.383 0.141 ----- -3.458 -1.532 0.540 RESID 11 (E): 2.042 0.042 ----- -3.309 -1.190 -0.135 RESID 12 (G): 2.956 ----- ----- -2.237 ----- 0.530 RESID 13 (M): 1.637 -0.154 ----- ----- -6.037 0.123 RESID 14 (T): 2.605 -0.144 ----- -2.603 -3.469 -0.153 RESID 15 (S): 1.941 0.200 ----- -4.759 -1.542 0.583 RESID 16 (L): -2.669 0.662 ----- -3.816 -3.118 1.074 RESID 17 (K): 0.112 -0.463 ----- -1.809 -3.633 0.377 RESID 18 (V): 4.756 0.022 ----- -2.343 -5.129 1.285 RESID 19 (D): 1.662 0.265 ----- -1.888 -2.064 0.479 RESID 20 (N): -4.072 -0.198 ----- -3.030 -3.150 0.041 RESID 21 (L): -7.598 -0.317 ----- -2.253 -4.164 -1.114 RESID 22 (T): -1.421 ----- ----- ----- -1.672 -0.114 RESID 23 (Y): 3.250 0.139 ----- -2.885 -2.029 0.662 RESID 24 (R): -4.168 -0.084 ----- -2.105 -3.757 -0.631 RESID 25 (T): 3.591 -0.037 ----- -2.601 -3.221 -0.662 RESID 26 (S): 10.639 0.632 ----- -5.468 -1.238 0.480 RESID 27 (P): ----- -0.204 ----- -2.296 ----- ----- RESID 28 (D): -1.746 -0.079 ----- -3.247 -2.427 -0.716 RESID 29 (T): 1.729 -0.191 ----- -2.188 -3.280 0.259 RESID 30 (L): -2.158 -0.122 ----- -2.755 -1.840 -0.022 RESID 31 (R): -0.591 -0.467 ----- -0.682 -2.319 0.392 RESID 32 (R): -1.579 -0.262 ----- -1.790 ----- -0.012 RESID 33 (V): -2.273 -0.092 ----- -1.429 -2.726 0.278 RESID 34 (F): -0.519 -0.388 ----- 0.916 -4.921 0.524 RESID 35 (E): -1.886 0.832 ----- -4.105 -2.595 -0.226 RESID 36 (K): -0.353 -0.156 ----- -2.890 -2.256 -1.382 RESID 37 (Y): -3.120 -0.036 ----- -3.644 -2.317 -0.133 RESID 38 (G): -1.082 ----- ----- -3.652 ----- -0.620 RESID 39 (R): -3.347 -0.143 ----- -0.613 -5.163 -0.147 RESID 40 (V): 9.341 0.240 ----- -1.775 -2.765 0.416 RESID 41 (G): 0.116 ----- ----- -2.807 ----- 0.949 RESID 42 (D): -1.391 -0.198 ----- ----- -3.024 -0.708 RESID 43 (V): -1.779 0.305 ----- ----- -1.787 -0.698 RESID 44 (Y): 0.890 0.222 ----- -3.547 -2.392 0.959 RESID 45 (I): 8.869 0.095 ----- -1.558 -3.436 -0.028 RESID 46 (P): ----- -0.566 ----- -2.597 ----- ----- RESID 47 (R): -0.789 0.394 ----- ----- -0.906 0.431 RESID 48 (D): 2.194 -0.044 ----- -3.661 -0.680 0.325 RESID 49 (R): 5.352 -0.473 ----- ----- -3.507 0.053 RESID 50 (Y): 2.465 -0.183 ----- ----- -2.964 0.830 RESID 51 (T): -0.528 -0.244 ----- -1.456 -3.928 1.538 RESID 52 (K): -4.442 -0.592 ----- -0.043 ----- -0.667 RESID 53 (E): 2.535 -0.466 ----- ----- -3.714 0.386 RESID 54 (S): 2.945 -0.552 ----- -1.124 -4.686 0.033 RESID 55 (R): -0.793 -0.029 ----- ----- -2.216 -0.591 RESID 56 (G): ----- ----- ----- -1.595 ----- -0.064 RESID 57 (F): -1.122 0.650 ----- -3.320 -1.017 -0.598 RESID 58 (A): -4.962 0.273 ----- -3.486 1.881 0.751 RESID 59 (F): -2.603 1.124 ----- -3.185 -2.349 1.029 RESID 60 (V): 2.360 -0.034 ----- -3.079 -1.308 1.304 RESID 61 (R): -0.666 -0.067 ----- -2.019 ----- -0.382 RESID 62 (F): 0.118 0.129 ----- -0.494 -2.789 0.585 RESID 63 (H): 0.341 -0.249 ----- ----- -2.909 -0.186 RESID 64 (D): -0.227 0.119 ----- -3.065 -1.016 1.183 RESID 65 (K): 1.709 -0.280 ----- -1.644 -1.995 -0.091 RESID 66 (R): 0.195 -0.399 ----- -2.101 -2.776 -0.346 RESID 67 (D): 0.002 -0.456 ----- -2.942 -2.558 -0.831 RESID 68 (A): -3.322 -0.846 ----- -3.151 -2.914 -1.086 RESID 69 (E): -2.460 -0.233 ----- -2.792 -3.033 -0.288 RESID 70 (D): 1.339 -0.146 ----- ----- -2.952 0.314 RESID 71 (A): 0.367 0.222 ----- -2.694 -1.208 0.718 RESID 72 (M): 0.069 -0.420 ----- -1.558 -2.521 0.161 RESID 73 (D): -1.706 -0.147 ----- -2.029 -2.567 -0.373 RESID 74 (A): 0.236 -0.332 ----- -0.899 -2.771 0.029 RESID 75 (M): -2.679 0.203 ----- -3.775 ----- 0.655 RESID 76 (D): -1.582 -0.011 ----- -1.096 -2.365 -0.090 RESID 77 (G): 3.344 ----- ----- -2.993 ----- -0.063 RESID 78 (A): 1.860 0.047 ----- -2.712 -1.716 0.282 RESID 79 (V): -0.023 0.700 ----- ----- -1.484 0.269 RESID 80 (L): 4.556 0.496 ----- -5.634 0.852 0.503 RESID 81 (D): 13.681 -0.451 ----- -1.702 -4.682 1.319 RESID 82 (G): -6.758 ----- ----- -2.254 ----- -0.204 RESID 83 (R): 1.908 -0.112 ----- -5.255 -0.946 -0.726 RESID 84 (E): 1.621 0.122 ----- -3.231 -1.903 0.357 RESID 85 (L): 5.522 0.400 ----- -5.031 -1.373 1.116 RESID 86 (R): 0.286 0.103 ----- -2.017 -3.620 -0.669 RESID 87 (V): 3.746 0.363 ----- -2.360 -2.973 0.583 RESID 88 (Q): -0.092 0.228 ----- -2.930 -0.748 -0.474 RESID 89 (M): 1.868 0.379 ----- ----- -2.400 -0.257 RESID 90 (A): 0.091 0.441 ----- -2.685 -1.938 -0.159 RESID 91 (R): 7.597 0.568 ----- -4.560 0.639 0.362 RESID 92 (Y): 5.222 0.021 ----- -2.835 -2.393 1.116 RESID 93 (G): 4.489 ----- ----- -2.620 ----- -0.811 RESID 94 (R): -0.430 -0.175 ----- -3.159 ----- -0.393 RESID 97 (D): 0.881 ----- ----- ----- ----- 0.067 RESID 98 (S): 1.646 0.226 ----- ----- -1.879 -0.724 RESID 99 (H): ----- ----- ----- ----- -5.258 0.557 RESID 100 (H): 1.305 ----- ----- ----- -4.991 -0.414 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 90 Average Difference: -0.835 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 99 Average Difference: -0.003 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.903 ppm Count: 76 Average Difference: 2.643 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 2.899 ppm Count: 79 Average Difference: 2.529 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 92 Average Difference: -0.096 +/- 0.639 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 117.285 -1.045 RESID 2 (S): HA 4.389 4.389 4.392 -0.003 RESID 2 (S): CB 61.141 61.141 63.250 -2.109 RESID 2 (S): H 8.111 8.111 8.403 -0.292 RESID 3 (Y): N 121.776 121.776 118.296 3.480 RESID 3 (Y): HA 4.545 4.545 4.862 -0.317 RESID 3 (Y): CA 55.295 55.295 57.569 -2.274 RESID 3 (Y): CB 36.113 36.113 39.446 -3.333 RESID 3 (Y): H 8.062 8.062 8.201 -0.139 RESID 4 (G): N 110.102 110.102 108.547 1.555 RESID 4 (G): CA 42.578 42.578 44.371 -1.793 RESID 4 (G): H 8.221 8.221 8.403 -0.182 RESID 5 (R): N 121.307 121.307 120.884 0.423 RESID 5 (R): HA 4.582 4.582 4.480 0.102 RESID 5 (R): CA 51.020 51.020 55.252 -4.232 RESID 5 (R): CB 27.731 27.731 29.691 -1.960 RESID 5 (R): H 7.967 7.967 8.280 -0.313 RESID 8 (P): HA 4.331 4.331 4.408 -0.077 RESID 8 (P): CA 60.519 60.519 64.225 -3.705 RESID 8 (P): CB 29.290 29.290 32.224 -2.933 RESID 9 (D): N 119.234 119.234 116.972 2.262 RESID 9 (D): HA 4.542 4.542 4.801 -0.259 RESID 9 (D): CB 38.419 38.419 42.188 -3.769 RESID 9 (D): H 8.260 8.260 8.165 0.095 RESID 10 (V): N 119.005 119.005 116.780 2.225 RESID 10 (V): HA 4.031 4.031 3.985 0.046 RESID 10 (V): CA 60.068 60.068 63.549 -3.481 RESID 10 (V): CB 29.848 29.848 31.809 -1.962 RESID 10 (V): H 7.903 7.903 7.916 -0.013 RESID 11 (E): N 122.556 122.556 120.624 1.932 RESID 11 (E): HA 4.132 4.132 4.170 -0.038 RESID 11 (E): CA 54.758 54.758 57.726 -2.968 RESID 11 (E): CB 27.210 27.210 28.602 -1.392 RESID 11 (E): H 8.304 8.304 8.694 -0.390 RESID 12 (G): N 108.250 108.250 105.362 2.888 RESID 12 (G): CA 42.772 42.772 45.167 -2.395 RESID 12 (G): H 8.187 8.187 8.088 0.099 RESID 13 (M): N 118.678 118.678 118.594 0.084 RESID 13 (M): HA 4.606 4.606 4.918 -0.312 RESID 13 (M): CB 30.713 30.713 36.632 -5.919 RESID 13 (M): H 7.798 7.798 7.672 0.126 RESID 14 (T): N 116.971 116.971 114.283 2.688 RESID 14 (T): HA 4.469 4.469 4.675 -0.206 RESID 14 (T): CA 60.072 60.072 62.826 -2.754 RESID 14 (T): CB 67.533 67.533 71.455 -3.922 RESID 14 (T): H 8.693 8.693 9.035 -0.342 RESID 15 (S): N 121.549 121.549 119.751 1.798 RESID 15 (S): HA 5.369 5.369 5.085 0.284 RESID 15 (S): CA 55.530 55.530 60.365 -4.835 RESID 15 (S): CB 62.465 62.465 64.013 -1.548 RESID 15 (S): H 8.813 8.813 8.006 0.807 RESID 16 (L): N 122.760 122.760 125.399 -2.639 RESID 16 (L): HA 5.115 5.115 4.530 0.585 RESID 16 (L): CA 50.197 50.197 54.058 -3.861 RESID 16 (L): CB 41.621 41.621 44.895 -3.273 RESID 16 (L): H 9.287 9.287 8.224 1.063 RESID 17 (K): N 123.384 123.384 123.546 -0.162 RESID 17 (K): HA 4.794 4.794 5.348 -0.554 RESID 17 (K): CA 52.581 52.581 54.399 -1.818 RESID 17 (K): CB 32.253 32.253 35.969 -3.716 RESID 17 (K): H 9.240 9.240 8.925 0.315 RESID 18 (V): N 129.496 129.496 125.286 4.210 RESID 18 (V): HA 4.765 4.765 4.795 -0.030 RESID 18 (V): CA 58.230 58.230 60.722 -2.492 RESID 18 (V): CB 30.753 30.753 35.604 -4.851 RESID 18 (V): H 9.194 9.194 7.960 1.234 RESID 19 (D): N 126.148 126.148 123.475 2.673 RESID 19 (D): HA 5.298 5.298 5.054 0.244 RESID 19 (D): CA 50.063 50.063 51.528 -1.465 RESID 19 (D): CB 42.733 42.733 44.889 -2.156 RESID 19 (D): H 9.382 9.382 8.803 0.579 RESID 20 (N): N 113.840 113.840 117.529 -3.689 RESID 20 (N): HA 4.458 4.458 4.622 -0.164 RESID 20 (N): CA 51.127 51.127 54.250 -3.123 RESID 20 (N): CB 35.050 35.050 38.115 -3.065 RESID 20 (N): H 8.736 8.736 8.734 0.002 RESID 21 (L): N 115.267 115.267 122.464 -7.197 RESID 21 (L): HA 4.389 4.389 4.715 -0.326 RESID 21 (L): CA 51.169 51.169 53.548 -2.379 RESID 21 (L): CB 41.175 41.175 45.750 -4.575 RESID 21 (L): H 7.661 7.661 8.695 -1.034 RESID 22 (T): N 111.721 111.721 113.150 -1.429 RESID 22 (T): CB 68.066 68.066 69.804 -1.738 RESID 22 (T): H 8.377 8.377 8.303 0.074 RESID 23 (Y): N 122.454 122.454 118.531 3.923 RESID 23 (Y): HA 4.308 4.308 4.214 0.094 RESID 23 (Y): CA 56.577 56.577 59.056 -2.479 RESID 23 (Y): CB 34.393 34.393 36.066 -1.673 RESID 23 (Y): H 8.601 8.601 7.883 0.718 RESID 24 (R): N 114.958 114.958 118.318 -3.360 RESID 24 (R): HA 4.214 4.214 4.275 -0.061 RESID 24 (R): CA 53.271 53.271 55.141 -1.870 RESID 24 (R): CB 27.388 27.388 30.907 -3.519 RESID 24 (R): H 7.366 7.366 7.958 -0.592 RESID 25 (T): N 119.016 119.016 115.363 3.653 RESID 25 (T): HA 4.037 4.037 4.127 -0.090 RESID 25 (T): CA 62.031 62.031 64.762 -2.731 RESID 25 (T): CB 65.705 65.705 68.851 -3.146 RESID 25 (T): H 7.356 7.356 8.051 -0.695 RESID 26 (S): N 124.554 124.554 114.168 10.386 RESID 26 (S): HA 4.834 4.834 4.220 0.614 RESID 26 (S): CA 52.978 52.978 58.633 -5.655 RESID 26 (S): CB 61.637 61.637 62.857 -1.220 RESID 26 (S): H 8.404 8.404 7.911 0.493 RESID 27 (P): HA 4.041 4.041 4.304 -0.263 RESID 27 (P): CA 63.077 63.077 65.371 -2.294 RESID 28 (D): N 115.821 115.821 117.165 -1.344 RESID 28 (D): HA 4.373 4.373 4.504 -0.131 RESID 28 (D): CA 54.581 54.581 57.289 -2.708 RESID 28 (D): CB 38.215 38.215 40.458 -2.243 RESID 28 (D): H 8.022 8.022 8.590 -0.568 RESID 29 (T): N 118.403 118.403 116.293 2.110 RESID 29 (T): HA 3.898 3.898 4.113 -0.215 RESID 29 (T): CA 63.704 63.704 66.322 -2.618 RESID 29 (T): CB 65.555 65.555 68.683 -3.128 RESID 29 (T): H 7.791 7.791 7.621 0.170 RESID 30 (L): N 119.247 119.247 121.440 -2.193 RESID 30 (L): HA 4.038 4.038 4.199 -0.161 RESID 30 (L): CA 55.100 55.100 57.836 -2.736 RESID 30 (L): CB 39.802 39.802 41.568 -1.766 RESID 30 (L): H 7.607 7.607 7.757 -0.150 RESID 31 (R): N 118.798 118.798 119.384 -0.586 RESID 31 (R): HA 3.640 3.640 4.106 -0.466 RESID 31 (R): CA 58.315 58.315 59.012 -0.697 RESID 31 (R): CB 27.554 27.554 29.822 -2.268 RESID 31 (R): H 8.547 8.547 8.045 0.502 RESID 32 (R): N 116.038 116.038 117.712 -1.674 RESID 32 (R): HA 4.062 4.062 4.308 -0.246 RESID 32 (R): CA 56.686 56.686 58.520 -1.834 RESID 32 (R): H 7.732 7.732 7.683 0.049 RESID 33 (V): N 115.825 115.825 118.204 -2.379 RESID 33 (V): HA 3.844 3.844 3.893 -0.049 RESID 33 (V): CA 62.730 62.730 64.742 -2.012 RESID 33 (V): CB 29.490 29.490 32.322 -2.832 RESID 33 (V): H 7.837 7.837 7.674 0.163 RESID 34 (F): N 116.175 116.175 116.400 -0.225 RESID 34 (F): HA 4.497 4.497 4.897 -0.400 RESID 34 (F): CA 60.254 60.254 59.573 0.681 RESID 34 (F): CB 36.260 36.260 41.199 -4.939 RESID 34 (F): H 8.194 8.194 7.710 0.484 RESID 35 (E): N 119.377 119.377 121.160 -1.783 RESID 35 (E): HA 5.049 5.049 4.217 0.832 RESID 35 (E): CA 54.911 54.911 59.010 -4.099 RESID 35 (E): CB 26.222 26.222 28.806 -2.584 RESID 35 (E): H 8.669 8.669 8.859 -0.190 RESID 36 (K): N 118.371 118.371 118.708 -0.337 RESID 36 (K): HA 3.872 3.872 4.033 -0.161 RESID 36 (K): CA 55.479 55.479 58.372 -2.893 RESID 36 (K): CB 29.220 29.220 31.480 -2.260 RESID 36 (K): H 6.866 6.866 8.248 -1.382 RESID 37 (Y): N 115.053 115.053 118.161 -3.108 RESID 37 (Y): HA 4.313 4.313 4.355 -0.042 RESID 37 (Y): CA 56.131 56.131 59.762 -3.631 RESID 37 (Y): CB 36.762 36.762 39.077 -2.315 RESID 37 (Y): H 7.637 7.637 7.764 -0.127 RESID 38 (G): N 104.732 104.732 105.834 -1.102 RESID 38 (G): CA 41.693 41.693 45.354 -3.661 RESID 38 (G): H 7.353 7.353 7.944 -0.591 RESID 39 (R): N 115.823 115.823 119.160 -3.337 RESID 39 (R): HA 4.326 4.326 4.471 -0.145 RESID 39 (R): CA 54.564 54.564 55.200 -0.636 RESID 39 (R): CB 27.851 27.851 33.013 -5.162 RESID 39 (R): H 7.975 7.975 8.124 -0.149 RESID 40 (V): N 129.287 129.287 120.034 9.253 RESID 40 (V): HA 3.691 3.691 3.456 0.235 RESID 40 (V): CA 59.277 59.277 61.022 -1.745 RESID 40 (V): CB 30.718 30.718 33.514 -2.796 RESID 40 (V): H 8.826 8.826 8.414 0.412 RESID 41 (G): N 115.247 115.247 115.094 0.153 RESID 41 (G): CA 43.210 43.210 46.022 -2.812 RESID 41 (G): H 9.023 9.023 8.043 0.980 RESID 42 (D): N 117.313 117.313 118.694 -1.381 RESID 42 (D): HA 4.647 4.647 4.814 -0.167 RESID 42 (D): CB 41.581 41.581 44.524 -2.943 RESID 42 (D): H 7.375 7.375 8.057 -0.682 RESID 43 (V): N 121.209 121.209 122.953 -1.744 RESID 43 (V): HA 4.643 4.643 4.312 0.331 RESID 43 (V): CB 32.042 32.042 33.820 -1.778 RESID 43 (V): H 7.799 7.799 8.469 -0.670 RESID 44 (Y): N 127.478 127.478 126.461 1.017 RESID 44 (Y): HA 5.054 5.054 4.802 0.252 RESID 44 (Y): CA 52.893 52.893 56.461 -3.567 RESID 44 (Y): CB 38.774 38.774 41.064 -2.290 RESID 44 (Y): H 9.056 9.056 8.066 0.990 RESID 45 (I): N 128.848 128.848 119.844 9.004 RESID 45 (I): HA 4.397 4.397 4.270 0.127 RESID 45 (I): CA 55.655 55.655 57.119 -1.464 RESID 45 (I): CB 36.370 36.370 39.840 -3.470 RESID 45 (I): H 8.484 8.484 8.486 -0.002 RESID 46 (P): HA 4.059 4.059 4.740 -0.681 RESID 46 (P): CA 59.761 59.761 62.629 -2.868 RESID 47 (R): N 119.796 119.796 119.949 -0.153 RESID 47 (R): HA 4.436 4.436 4.266 0.170 RESID 47 (R): CB 29.974 29.974 30.712 -0.738 RESID 47 (R): H 8.131 8.131 8.061 0.070 RESID 48 (D): N 122.427 122.427 119.300 3.127 RESID 48 (D): HA 4.437 4.437 4.423 0.014 RESID 48 (D): CA 51.648 51.648 55.145 -3.497 RESID 48 (D): CB 40.354 40.354 41.102 -0.748 RESID 48 (D): H 8.511 8.511 8.131 0.380 RESID 49 (R): N 124.150 124.150 118.414 5.736 RESID 49 (R): HA 3.999 3.999 4.426 -0.427 RESID 49 (R): CB 27.658 27.658 31.338 -3.680 RESID 49 (R): H 8.546 8.546 8.599 -0.053 RESID 50 (Y): N 118.236 118.236 114.737 3.499 RESID 50 (Y): HA 4.653 4.653 5.084 -0.431 RESID 50 (Y): CB 35.932 35.932 38.771 -2.839 RESID 50 (Y): H 8.376 8.376 7.535 0.841 RESID 51 (T): N 111.445 111.445 114.514 -3.069 RESID 51 (T): HA 4.306 4.306 4.583 -0.277 RESID 51 (T): CA 59.280 59.280 60.370 -1.090 RESID 51 (T): CB 67.748 67.748 70.551 -2.803 RESID 51 (T): H 8.790 8.790 8.419 0.371 RESID 52 (K): N 115.778 115.778 119.053 -3.275 RESID 52 (K): HA 3.986 3.986 4.622 -0.636 RESID 52 (K): CA 55.190 55.190 55.649 -0.459 RESID 52 (K): H 7.947 7.947 8.520 -0.573 RESID 53 (E): N 118.931 118.931 117.450 1.481 RESID 53 (E): HA 4.322 4.322 4.775 -0.453 RESID 53 (E): CB 28.361 28.361 31.870 -3.509 RESID 53 (E): H 7.881 7.881 7.616 0.265 RESID 54 (S): N 116.268 116.268 113.344 2.924 RESID 54 (S): HA 4.324 4.324 4.720 -0.396 RESID 54 (S): CA 55.543 55.543 56.045 -0.502 RESID 54 (S): CB 61.291 61.291 64.286 -2.995 RESID 54 (S): H 8.472 8.472 8.343 0.129 RESID 55 (R): N 121.084 121.084 122.173 -1.089 RESID 55 (R): HA 4.333 4.333 4.403 -0.070 RESID 55 (R): CB 28.239 28.239 30.708 -2.469 RESID 55 (R): H 8.121 8.121 8.721 -0.600 RESID 56 (G): CA 43.195 43.195 44.879 -1.684 RESID 56 (G): H 8.334 8.334 7.925 0.409 RESID 57 (F): N 113.361 113.361 114.995 -1.634 RESID 57 (F): HA 5.663 5.663 5.022 0.641 RESID 57 (F): CA 51.884 51.884 55.492 -3.608 RESID 57 (F): CB 39.460 39.460 40.385 -0.925 RESID 57 (F): H 6.980 6.980 7.275 -0.295 RESID 58 (A): N 118.350 118.350 123.393 -5.043 RESID 58 (A): HA 4.816 4.816 4.086 0.730 RESID 58 (A): CA 47.169 47.169 50.845 -3.676 RESID 58 (A): CB 23.281 23.281 21.061 2.220 RESID 58 (A): H 8.854 8.854 8.154 0.700 RESID 59 (F): N 116.210 116.210 118.783 -2.573 RESID 59 (F): HA 5.791 5.791 4.659 1.132 RESID 59 (F): CA 53.739 53.739 56.624 -2.885 RESID 59 (F): CB 38.926 38.926 41.083 -2.157 RESID 59 (F): H 9.011 9.011 7.927 1.084 RESID 60 (V): N 123.082 123.082 120.778 2.304 RESID 60 (V): HA 4.347 4.347 4.363 -0.016 RESID 60 (V): CA 58.696 58.696 61.751 -3.055 RESID 60 (V): CB 31.593 31.593 32.894 -1.301 RESID 60 (V): H 8.878 8.878 7.575 1.303 RESID 61 (R): N 125.689 125.689 126.388 -0.699 RESID 61 (R): HA 5.232 5.232 5.293 -0.061 RESID 61 (R): CA 52.185 52.185 54.221 -2.036 RESID 61 (R): H 8.649 8.649 8.996 -0.347 RESID 62 (F): N 123.552 123.552 123.722 -0.170 RESID 62 (F): HA 4.829 4.829 4.653 0.176 RESID 62 (F): CA 54.999 54.999 55.498 -0.499 RESID 62 (F): CB 39.483 39.483 42.064 -2.581 RESID 62 (F): H 9.152 9.152 8.537 0.615 RESID 63 (H): N 119.487 119.487 119.077 0.410 RESID 63 (H): HA 4.401 4.401 4.521 -0.120 RESID 63 (H): CB 27.417 27.417 30.171 -2.754 RESID 63 (H): H 7.904 7.904 8.119 -0.215 RESID 64 (D): N 119.624 119.624 117.992 1.632 RESID 64 (D): HA 5.032 5.032 4.767 0.265 RESID 64 (D): CA 50.238 50.238 53.029 -2.791 RESID 64 (D): CB 41.570 41.570 42.819 -1.249 RESID 64 (D): H 9.103 9.103 7.789 1.314 RESID 65 (K): N 127.479 127.479 126.497 0.982 RESID 65 (K): HA 3.860 3.860 4.189 -0.329 RESID 65 (K): CA 57.124 57.124 58.890 -1.766 RESID 65 (K): CB 30.285 30.285 32.363 -2.078 RESID 65 (K): H 8.743 8.743 8.845 -0.102 RESID 66 (R): N 118.795 118.795 119.069 -0.274 RESID 66 (R): HA 4.063 4.063 4.499 -0.436 RESID 66 (R): CA 56.060 56.060 58.230 -2.170 RESID 66 (R): CB 26.773 26.773 29.591 -2.818 RESID 66 (R): H 8.604 8.604 9.097 -0.493 RESID 67 (D): N 119.686 119.686 119.269 0.417 RESID 67 (D): HA 4.202 4.202 4.660 -0.458 RESID 67 (D): CA 54.218 54.218 57.302 -3.084 RESID 67 (D): CB 38.074 38.074 40.529 -2.455 RESID 67 (D): H 7.105 7.105 7.968 -0.863 RESID 68 (A): N 119.709 119.709 123.039 -3.330 RESID 68 (A): HA 2.826 2.826 3.692 -0.866 RESID 68 (A): CA 51.679 51.679 54.839 -3.160 RESID 68 (A): CB 15.590 15.590 18.547 -2.957 RESID 68 (A): H 6.848 6.848 7.993 -1.145 RESID 69 (E): N 117.431 117.431 120.077 -2.646 RESID 69 (E): HA 3.655 3.655 3.904 -0.249 RESID 69 (E): CA 57.169 57.169 60.139 -2.970 RESID 69 (E): CB 26.500 26.500 29.604 -3.104 RESID 69 (E): H 8.008 8.008 8.293 -0.285 RESID 70 (D): N 120.512 120.512 118.765 1.747 RESID 70 (D): HA 4.266 4.266 4.394 -0.128 RESID 70 (D): CB 37.517 37.517 40.550 -3.033 RESID 70 (D): H 8.022 8.022 7.662 0.360 RESID 71 (A): N 122.325 122.325 121.768 0.557 RESID 71 (A): HA 2.785 2.785 2.571 0.214 RESID 71 (A): CA 51.734 51.734 54.401 -2.667 RESID 71 (A): CB 17.148 17.148 18.425 -1.277 RESID 71 (A): H 8.109 8.109 7.348 0.761 RESID 72 (M): N 118.595 118.595 118.299 0.296 RESID 72 (M): HA 3.657 3.657 4.083 -0.426 RESID 72 (M): CA 57.163 57.163 58.772 -1.609 RESID 72 (M): CB 30.248 30.248 32.835 -2.587 RESID 72 (M): H 8.293 8.293 8.204 0.089 RESID 73 (D): N 117.126 117.126 119.942 -2.816 RESID 73 (D): HA 4.324 4.324 4.485 -0.161 RESID 73 (D): CA 54.048 54.048 56.145 -2.097 RESID 73 (D): CB 38.348 38.348 40.180 -1.832 RESID 73 (D): H 7.784 7.784 8.192 -0.408 RESID 74 (A): N 117.971 117.971 117.779 0.192 RESID 74 (A): HA 4.111 4.111 4.467 -0.356 RESID 74 (A): CA 51.374 51.374 52.254 -0.880 RESID 74 (A): CB 17.653 17.653 20.351 -2.698 RESID 74 (A): H 7.366 7.366 7.417 -0.051 RESID 75 (M): N 112.248 112.248 114.954 -2.706 RESID 75 (M): HA 4.756 4.756 4.544 0.212 RESID 75 (M): CA 50.696 50.696 54.414 -3.718 RESID 75 (M): H 8.077 8.077 7.450 0.627 RESID 76 (D): N 120.144 120.144 121.559 -1.415 RESID 76 (D): HA 4.413 4.413 4.414 -0.001 RESID 76 (D): CA 54.930 54.930 56.017 -1.087 RESID 76 (D): CB 38.580 38.580 40.954 -2.374 RESID 76 (D): H 7.915 7.915 7.996 -0.081 RESID 77 (G): N 117.810 117.810 114.465 3.345 RESID 77 (G): CA 42.848 42.848 45.771 -2.923 RESID 77 (G): H 8.680 8.680 8.686 -0.006 RESID 78 (A): N 123.748 123.748 121.805 1.943 RESID 78 (A): HA 4.327 4.327 4.316 0.011 RESID 78 (A): CA 48.968 48.968 51.483 -2.515 RESID 78 (A): CB 17.479 17.479 19.329 -1.850 RESID 78 (A): H 7.918 7.918 7.624 0.294 RESID 79 (V): N 118.622 118.622 118.280 0.342 RESID 79 (V): HA 4.640 4.640 3.880 0.760 RESID 79 (V): CB 29.622 29.622 31.025 -1.403 RESID 79 (V): H 8.091 8.091 7.936 0.155 RESID 80 (L): N 129.451 129.451 123.408 6.043 RESID 80 (L): HA 4.545 4.545 4.178 0.367 RESID 80 (L): CA 51.948 51.948 56.893 -4.945 RESID 80 (L): CB 42.680 42.680 41.861 0.819 RESID 80 (L): H 8.875 8.875 8.464 0.411 RESID 81 (D): N 129.610 129.610 116.816 12.794 RESID 81 (D): HA 4.233 4.233 4.776 -0.543 RESID 81 (D): CA 52.275 52.275 53.864 -1.589 RESID 81 (D): CB 37.258 37.258 42.306 -5.048 RESID 81 (D): H 9.445 9.445 7.952 1.493 RESID 82 (G): N 100.657 100.657 107.537 -6.880 RESID 82 (G): CA 42.885 42.885 45.117 -2.232 RESID 82 (G): H 8.008 8.008 8.254 -0.246 RESID 83 (R): N 120.179 120.179 118.399 1.780 RESID 83 (R): HA 4.546 4.546 4.651 -0.105 RESID 83 (R): CA 50.948 50.948 56.058 -5.110 RESID 83 (R): CB 30.568 30.568 31.743 -1.175 RESID 83 (R): H 7.499 7.499 8.222 -0.723 RESID 84 (E): N 121.274 121.274 119.325 1.949 RESID 84 (E): HA 4.319 4.319 4.240 0.079 RESID 84 (E): CA 53.017 53.017 56.322 -3.305 RESID 84 (E): CB 27.189 27.189 29.819 -2.630 RESID 84 (E): H 8.369 8.369 8.129 0.240 RESID 85 (L): N 128.104 128.104 122.809 5.295 RESID 85 (L): HA 4.550 4.550 4.085 0.465 RESID 85 (L): CA 51.786 51.786 56.375 -4.589 RESID 85 (L): CB 40.888 40.888 42.492 -1.605 RESID 85 (L): H 9.356 9.356 8.501 0.855 RESID 86 (R): N 121.349 121.349 121.515 -0.166 RESID 86 (R): HA 5.154 5.154 5.103 0.051 RESID 86 (R): CA 51.649 51.649 53.903 -2.253 RESID 86 (R): CB 29.575 29.575 33.381 -3.806 RESID 86 (R): H 7.677 7.677 8.131 -0.454 RESID 87 (V): N 126.888 126.888 122.556 4.332 RESID 87 (V): HA 5.141 5.141 4.898 0.243 RESID 87 (V): CA 58.525 58.525 60.502 -1.977 RESID 87 (V): CB 31.933 31.933 34.764 -2.831 RESID 87 (V): H 9.435 9.435 8.843 0.592 RESID 88 (Q): N 122.184 122.184 121.742 0.442 RESID 88 (Q): HA 4.935 4.935 4.745 0.190 RESID 88 (Q): CA 50.990 50.990 54.146 -3.156 RESID 88 (Q): CB 31.360 31.360 32.021 -0.661 RESID 88 (Q): H 8.520 8.520 8.956 -0.436 RESID 89 (M): N 122.187 122.187 120.306 1.881 RESID 89 (M): HA 4.660 4.660 4.353 0.307 RESID 89 (M): CB 29.398 29.398 31.886 -2.488 RESID 89 (M): H 8.699 8.699 9.009 -0.310 RESID 90 (A): N 127.406 127.406 125.658 1.748 RESID 90 (A): HA 4.449 4.449 4.279 0.170 RESID 90 (A): CA 49.582 49.582 53.065 -3.482 RESID 90 (A): CB 17.798 17.798 20.366 -2.568 RESID 90 (A): H 8.592 8.592 8.846 -0.254 RESID 91 (R): N 119.981 119.981 113.747 6.234 RESID 91 (R): HA 4.319 4.319 3.967 0.352 RESID 91 (R): CA 53.218 53.218 57.087 -3.869 RESID 91 (R): CB 28.634 28.634 28.916 -0.282 RESID 91 (R): H 8.299 8.299 8.067 0.232 RESID 92 (Y): N 121.757 121.757 117.627 4.130 RESID 92 (Y): HA 4.466 4.466 4.516 -0.050 RESID 92 (Y): CA 55.090 55.090 58.565 -3.475 RESID 92 (Y): CB 36.470 36.470 39.398 -2.928 RESID 92 (Y): H 8.182 8.182 7.819 0.363 RESID 93 (G): N 110.707 110.707 105.770 4.937 RESID 93 (G): CA 42.342 42.342 45.073 -2.731 RESID 93 (G): H 7.969 7.969 8.392 -0.423 RESID 94 (R): N 121.504 121.504 122.078 -0.574 RESID 94 (R): HA 4.465 4.465 4.536 -0.071 RESID 94 (R): CA 51.049 51.049 54.979 -3.930 RESID 94 (R): H 7.930 7.930 8.357 -0.427 RESID 97 (D): N 120.004 120.004 117.556 2.448 RESID 97 (D): H 8.289 8.289 8.257 0.032 RESID 98 (S): N 115.594 115.594 114.011 1.583 RESID 98 (S): HA 4.348 4.348 4.872 -0.524 RESID 98 (S): CB 61.181 61.181 65.049 -3.868 RESID 98 (S): H 8.128 8.128 8.019 0.109 RESID 99 (H): CB 27.069 27.069 31.480 -4.412 RESID 99 (H): H 8.290 8.290 8.056 0.234 RESID 100 (H): N 120.371 120.371 117.811 2.560 RESID 100 (H): CB 27.050 27.050 30.848 -3.797 RESID 100 (H): H 7.251 7.251 8.730 -1.479 N HA C CA CB H RESID 3 (Y): 3.480 -0.317 ----- -2.274 -3.333 -0.139 RESID 4 (G): 1.555 ----- ----- -1.793 ----- -0.182 RESID 5 (R): 0.423 0.102 ----- -4.232 -1.960 -0.313 RESID 8 (P): ----- -0.077 ----- -3.705 -2.933 ----- RESID 9 (D): 2.262 -0.259 ----- ----- -3.769 0.095 RESID 10 (V): 2.225 0.046 ----- -3.481 -1.962 -0.013 RESID 11 (E): 1.932 -0.038 ----- -2.968 -1.392 -0.390 RESID 12 (G): 2.888 ----- ----- -2.395 ----- 0.099 RESID 13 (M): 0.084 -0.312 ----- ----- -5.919 0.126 RESID 14 (T): 2.688 -0.206 ----- -2.754 -3.922 -0.342 RESID 15 (S): 1.798 0.284 ----- -4.835 -1.548 0.807 RESID 16 (L): -2.639 0.585 ----- -3.861 -3.273 1.063 RESID 17 (K): -0.162 -0.554 ----- -1.818 -3.716 0.315 RESID 18 (V): 4.210 -0.030 ----- -2.492 -4.851 1.234 RESID 19 (D): 2.673 0.244 ----- -1.465 -2.156 0.579 RESID 20 (N): -3.689 -0.164 ----- -3.123 -3.065 0.002 RESID 21 (L): -7.197 -0.326 ----- -2.379 -4.575 -1.034 RESID 22 (T): -1.429 ----- ----- ----- -1.738 0.074 RESID 23 (Y): 3.923 0.094 ----- -2.479 -1.673 0.718 RESID 24 (R): -3.360 -0.061 ----- -1.870 -3.519 -0.592 RESID 25 (T): 3.653 -0.090 ----- -2.731 -3.146 -0.695 RESID 26 (S): 10.386 0.614 ----- -5.655 -1.220 0.493 RESID 27 (P): ----- -0.263 ----- -2.294 ----- ----- RESID 28 (D): -1.344 -0.131 ----- -2.708 -2.243 -0.568 RESID 29 (T): 2.110 -0.215 ----- -2.618 -3.128 0.170 RESID 30 (L): -2.193 -0.161 ----- -2.736 -1.766 -0.150 RESID 31 (R): -0.586 -0.466 ----- -0.697 -2.268 0.502 RESID 32 (R): -1.674 -0.246 ----- -1.834 ----- 0.049 RESID 33 (V): -2.379 -0.049 ----- -2.012 -2.832 0.163 RESID 34 (F): -0.225 -0.400 ----- 0.681 -4.939 0.484 RESID 35 (E): -1.783 0.832 ----- -4.099 -2.584 -0.190 RESID 36 (K): -0.337 -0.161 ----- -2.893 -2.260 -1.382 RESID 37 (Y): -3.108 -0.042 ----- -3.631 -2.315 -0.127 RESID 38 (G): -1.102 ----- ----- -3.661 ----- -0.591 RESID 39 (R): -3.337 -0.145 ----- -0.636 -5.162 -0.149 RESID 40 (V): 9.253 0.235 ----- -1.745 -2.796 0.412 RESID 41 (G): 0.153 ----- ----- -2.812 ----- 0.980 RESID 42 (D): -1.381 -0.167 ----- ----- -2.943 -0.682 RESID 43 (V): -1.744 0.331 ----- ----- -1.778 -0.670 RESID 44 (Y): 1.017 0.252 ----- -3.567 -2.290 0.990 RESID 45 (I): 9.004 0.127 ----- -1.464 -3.470 -0.002 RESID 46 (P): ----- -0.681 ----- -2.868 ----- ----- RESID 47 (R): -0.153 0.170 ----- ----- -0.738 0.070 RESID 48 (D): 3.127 0.014 ----- -3.497 -0.748 0.380 RESID 49 (R): 5.736 -0.427 ----- ----- -3.680 -0.053 RESID 50 (Y): 3.499 -0.431 ----- ----- -2.839 0.841 RESID 51 (T): -3.069 -0.277 ----- -1.090 -2.803 0.371 RESID 52 (K): -3.275 -0.636 ----- -0.459 ----- -0.573 RESID 53 (E): 1.481 -0.453 ----- ----- -3.509 0.265 RESID 54 (S): 2.924 -0.396 ----- -0.502 -2.995 0.129 RESID 55 (R): -1.089 -0.070 ----- ----- -2.469 -0.600 RESID 56 (G): ----- ----- ----- -1.684 ----- 0.409 RESID 57 (F): -1.634 0.641 ----- -3.608 -0.925 -0.295 RESID 58 (A): -5.043 0.730 ----- -3.676 2.220 0.700 RESID 59 (F): -2.573 1.132 ----- -2.885 -2.157 1.084 RESID 60 (V): 2.304 -0.016 ----- -3.055 -1.301 1.303 RESID 61 (R): -0.699 -0.061 ----- -2.036 ----- -0.347 RESID 62 (F): -0.170 0.176 ----- -0.499 -2.581 0.615 RESID 63 (H): 0.410 -0.120 ----- ----- -2.754 -0.215 RESID 64 (D): 1.632 0.265 ----- -2.791 -1.249 1.314 RESID 65 (K): 0.982 -0.329 ----- -1.766 -2.078 -0.102 RESID 66 (R): -0.274 -0.436 ----- -2.170 -2.818 -0.493 RESID 67 (D): 0.417 -0.458 ----- -3.084 -2.455 -0.863 RESID 68 (A): -3.330 -0.866 ----- -3.160 -2.957 -1.145 RESID 69 (E): -2.646 -0.249 ----- -2.970 -3.104 -0.285 RESID 70 (D): 1.747 -0.128 ----- ----- -3.033 0.360 RESID 71 (A): 0.557 0.214 ----- -2.667 -1.277 0.761 RESID 72 (M): 0.296 -0.426 ----- -1.609 -2.587 0.089 RESID 73 (D): -2.816 -0.161 ----- -2.097 -1.832 -0.408 RESID 74 (A): 0.192 -0.356 ----- -0.880 -2.698 -0.051 RESID 75 (M): -2.706 0.212 ----- -3.718 ----- 0.627 RESID 76 (D): -1.415 -0.001 ----- -1.087 -2.374 -0.081 RESID 77 (G): 3.345 ----- ----- -2.923 ----- -0.006 RESID 78 (A): 1.943 0.011 ----- -2.515 -1.850 0.294 RESID 79 (V): 0.342 0.760 ----- ----- -1.403 0.155 RESID 80 (L): 6.043 0.367 ----- -4.945 0.819 0.411 RESID 81 (D): 12.794 -0.543 ----- -1.589 -5.048 1.493 RESID 82 (G): -6.880 ----- ----- -2.232 ----- -0.246 RESID 83 (R): 1.780 -0.105 ----- -5.110 -1.175 -0.723 RESID 84 (E): 1.949 0.079 ----- -3.305 -2.630 0.240 RESID 85 (L): 5.295 0.465 ----- -4.589 -1.605 0.855 RESID 86 (R): -0.166 0.051 ----- -2.253 -3.806 -0.454 RESID 87 (V): 4.332 0.243 ----- -1.977 -2.831 0.592 RESID 88 (Q): 0.442 0.190 ----- -3.156 -0.661 -0.436 RESID 89 (M): 1.881 0.307 ----- ----- -2.488 -0.310 RESID 90 (A): 1.748 0.170 ----- -3.482 -2.568 -0.254 RESID 91 (R): 6.234 0.352 ----- -3.869 -0.282 0.232 RESID 92 (Y): 4.130 -0.050 ----- -3.475 -2.928 0.363 RESID 93 (G): 4.937 ----- ----- -2.731 ----- -0.423 RESID 94 (R): -0.574 -0.071 ----- -3.930 ----- -0.427 RESID 97 (D): 2.448 ----- ----- ----- ----- 0.032 RESID 98 (S): 1.583 -0.524 ----- ----- -3.868 0.109 RESID 99 (H): ----- ----- ----- ----- -4.412 0.234 RESID 100 (H): 2.560 ----- ----- ----- -3.797 -1.479 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 90 Average Difference: -0.840 +/- 3.417 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 99 Average Difference: 0.035 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.891 ppm Count: 76 Average Difference: 2.644 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 2.850 ppm Count: 79 Average Difference: 2.542 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 92 Average Difference: -0.053 +/- 0.592 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 116.303 -0.063 RESID 2 (S): HA 4.389 4.389 4.873 -0.484 RESID 2 (S): CB 61.141 61.141 64.161 -3.020 RESID 2 (S): H 8.111 8.111 8.686 -0.575 RESID 3 (Y): N 121.776 121.776 117.706 4.070 RESID 3 (Y): HA 4.545 4.545 5.134 -0.589 RESID 3 (Y): CA 55.295 55.295 57.177 -1.882 RESID 3 (Y): CB 36.113 36.113 40.071 -3.958 RESID 3 (Y): H 8.062 8.062 7.962 0.100 RESID 4 (G): N 110.102 110.102 106.303 3.799 RESID 4 (G): CA 42.578 42.578 44.914 -2.336 RESID 4 (G): H 8.221 8.221 8.299 -0.078 RESID 5 (R): N 121.307 121.307 121.029 0.278 RESID 5 (R): HA 4.582 4.582 4.448 0.134 RESID 5 (R): CA 51.020 51.020 55.586 -4.566 RESID 5 (R): CB 27.731 27.731 29.730 -1.999 RESID 5 (R): H 7.967 7.967 8.218 -0.251 RESID 8 (P): HA 4.331 4.331 4.323 0.008 RESID 8 (P): CA 60.519 60.519 64.642 -4.123 RESID 8 (P): CB 29.290 29.290 32.145 -2.855 RESID 9 (D): N 119.234 119.234 113.603 5.631 RESID 9 (D): HA 4.542 4.542 4.682 -0.140 RESID 9 (D): CB 38.419 38.419 43.391 -4.971 RESID 9 (D): H 8.260 8.260 8.453 -0.193 RESID 10 (V): N 119.005 119.005 116.000 3.005 RESID 10 (V): HA 4.031 4.031 3.721 0.310 RESID 10 (V): CA 60.068 60.068 63.619 -3.551 RESID 10 (V): CB 29.848 29.848 30.294 -0.446 RESID 10 (V): H 7.903 7.903 8.135 -0.232 RESID 11 (E): N 122.556 122.556 120.309 2.247 RESID 11 (E): HA 4.132 4.132 4.222 -0.090 RESID 11 (E): CA 54.758 54.758 57.657 -2.899 RESID 11 (E): CB 27.210 27.210 29.162 -1.952 RESID 11 (E): H 8.304 8.304 8.784 -0.480 RESID 12 (G): N 108.250 108.250 106.221 2.029 RESID 12 (G): CA 42.772 42.772 45.062 -2.291 RESID 12 (G): H 8.187 8.187 8.029 0.158 RESID 13 (M): N 118.678 118.678 118.190 0.488 RESID 13 (M): HA 4.606 4.606 4.789 -0.183 RESID 13 (M): CB 30.713 30.713 36.492 -5.779 RESID 13 (M): H 7.798 7.798 7.460 0.338 RESID 14 (T): N 116.971 116.971 114.748 2.223 RESID 14 (T): HA 4.469 4.469 4.701 -0.232 RESID 14 (T): CA 60.072 60.072 62.719 -2.647 RESID 14 (T): CB 67.533 67.533 71.467 -3.934 RESID 14 (T): H 8.693 8.693 9.100 -0.407 RESID 15 (S): N 121.549 121.549 119.694 1.855 RESID 15 (S): HA 5.369 5.369 5.165 0.204 RESID 15 (S): CA 55.530 55.530 60.196 -4.666 RESID 15 (S): CB 62.465 62.465 64.046 -1.581 RESID 15 (S): H 8.813 8.813 8.249 0.564 RESID 16 (L): N 122.760 122.760 125.423 -2.663 RESID 16 (L): HA 5.115 5.115 4.493 0.622 RESID 16 (L): CA 50.197 50.197 54.047 -3.850 RESID 16 (L): CB 41.621 41.621 44.804 -3.183 RESID 16 (L): H 9.287 9.287 8.239 1.048 RESID 17 (K): N 123.384 123.384 123.352 0.032 RESID 17 (K): HA 4.794 4.794 5.299 -0.505 RESID 17 (K): CA 52.581 52.581 54.427 -1.846 RESID 17 (K): CB 32.253 32.253 35.973 -3.720 RESID 17 (K): H 9.240 9.240 8.899 0.341 RESID 18 (V): N 129.496 129.496 125.519 3.977 RESID 18 (V): HA 4.765 4.765 4.624 0.141 RESID 18 (V): CA 58.230 58.230 60.772 -2.542 RESID 18 (V): CB 30.753 30.753 35.807 -5.054 RESID 18 (V): H 9.194 9.194 7.947 1.247 RESID 19 (D): N 126.148 126.148 124.550 1.598 RESID 19 (D): HA 5.298 5.298 5.117 0.181 RESID 19 (D): CA 50.063 50.063 52.391 -2.328 RESID 19 (D): CB 42.733 42.733 44.909 -2.176 RESID 19 (D): H 9.382 9.382 8.871 0.511 RESID 20 (N): N 113.840 113.840 117.060 -3.220 RESID 20 (N): HA 4.458 4.458 4.629 -0.171 RESID 20 (N): CA 51.127 51.127 54.256 -3.129 RESID 20 (N): CB 35.050 35.050 38.349 -3.299 RESID 20 (N): H 8.736 8.736 8.610 0.126 RESID 21 (L): N 115.267 115.267 121.372 -6.105 RESID 21 (L): HA 4.389 4.389 4.619 -0.230 RESID 21 (L): CA 51.169 51.169 53.319 -2.150 RESID 21 (L): CB 41.175 41.175 45.076 -3.901 RESID 21 (L): H 7.661 7.661 8.493 -0.832 RESID 22 (T): N 111.721 111.721 112.944 -1.223 RESID 22 (T): CB 68.066 68.066 69.767 -1.701 RESID 22 (T): H 8.377 8.377 8.485 -0.108 RESID 23 (Y): N 122.454 122.454 118.390 4.064 RESID 23 (Y): HA 4.308 4.308 4.198 0.110 RESID 23 (Y): CA 56.577 56.577 59.295 -2.718 RESID 23 (Y): CB 34.393 34.393 36.600 -2.207 RESID 23 (Y): H 8.601 8.601 7.946 0.655 RESID 24 (R): N 114.958 114.958 119.500 -4.542 RESID 24 (R): HA 4.214 4.214 4.267 -0.053 RESID 24 (R): CA 53.271 53.271 55.990 -2.719 RESID 24 (R): CB 27.388 27.388 30.899 -3.511 RESID 24 (R): H 7.366 7.366 8.078 -0.712 RESID 25 (T): N 119.016 119.016 115.991 3.025 RESID 25 (T): HA 4.037 4.037 4.104 -0.067 RESID 25 (T): CA 62.031 62.031 65.190 -3.159 RESID 25 (T): CB 65.705 65.705 68.870 -3.164 RESID 25 (T): H 7.356 7.356 8.073 -0.717 RESID 26 (S): N 124.554 124.554 113.580 10.974 RESID 26 (S): HA 4.834 4.834 4.235 0.599 RESID 26 (S): CA 52.978 52.978 59.133 -6.155 RESID 26 (S): CB 61.637 61.637 63.035 -1.398 RESID 26 (S): H 8.404 8.404 7.793 0.611 RESID 27 (P): HA 4.041 4.041 4.252 -0.211 RESID 27 (P): CA 63.077 63.077 65.205 -2.128 RESID 28 (D): N 115.821 115.821 118.570 -2.749 RESID 28 (D): HA 4.373 4.373 4.470 -0.097 RESID 28 (D): CA 54.581 54.581 58.019 -3.438 RESID 28 (D): CB 38.215 38.215 40.077 -1.862 RESID 28 (D): H 8.022 8.022 8.689 -0.667 RESID 29 (T): N 118.403 118.403 117.217 1.186 RESID 29 (T): HA 3.898 3.898 4.136 -0.238 RESID 29 (T): CA 63.704 63.704 66.282 -2.578 RESID 29 (T): CB 65.555 65.555 68.650 -3.095 RESID 29 (T): H 7.791 7.791 7.699 0.092 RESID 30 (L): N 119.247 119.247 121.218 -1.971 RESID 30 (L): HA 4.038 4.038 4.177 -0.139 RESID 30 (L): CA 55.100 55.100 57.839 -2.739 RESID 30 (L): CB 39.802 39.802 41.568 -1.766 RESID 30 (L): H 7.607 7.607 7.631 -0.024 RESID 31 (R): N 118.798 118.798 119.303 -0.505 RESID 31 (R): HA 3.640 3.640 4.113 -0.473 RESID 31 (R): CA 58.315 58.315 59.017 -0.702 RESID 31 (R): CB 27.554 27.554 29.833 -2.279 RESID 31 (R): H 8.547 8.547 7.971 0.576 RESID 32 (R): N 116.038 116.038 117.643 -1.605 RESID 32 (R): HA 4.062 4.062 4.327 -0.265 RESID 32 (R): CA 56.686 56.686 58.512 -1.826 RESID 32 (R): H 7.732 7.732 7.654 0.078 RESID 33 (V): N 115.825 115.825 118.267 -2.442 RESID 33 (V): HA 3.844 3.844 3.896 -0.052 RESID 33 (V): CA 62.730 62.730 64.772 -2.042 RESID 33 (V): CB 29.490 29.490 32.296 -2.806 RESID 33 (V): H 7.837 7.837 7.726 0.111 RESID 34 (F): N 116.175 116.175 116.394 -0.219 RESID 34 (F): HA 4.497 4.497 4.905 -0.408 RESID 34 (F): CA 60.254 60.254 59.555 0.699 RESID 34 (F): CB 36.260 36.260 41.243 -4.983 RESID 34 (F): H 8.194 8.194 7.678 0.516 RESID 35 (E): N 119.377 119.377 121.217 -1.840 RESID 35 (E): HA 5.049 5.049 4.222 0.827 RESID 35 (E): CA 54.911 54.911 59.017 -4.106 RESID 35 (E): CB 26.222 26.222 28.814 -2.592 RESID 35 (E): H 8.669 8.669 8.894 -0.225 RESID 36 (K): N 118.371 118.371 118.755 -0.384 RESID 36 (K): HA 3.872 3.872 4.035 -0.163 RESID 36 (K): CA 55.479 55.479 58.384 -2.905 RESID 36 (K): CB 29.220 29.220 31.479 -2.259 RESID 36 (K): H 6.866 6.866 8.253 -1.387 RESID 37 (Y): N 115.053 115.053 118.206 -3.153 RESID 37 (Y): HA 4.313 4.313 4.350 -0.037 RESID 37 (Y): CA 56.131 56.131 59.805 -3.674 RESID 37 (Y): CB 36.762 36.762 39.078 -2.316 RESID 37 (Y): H 7.637 7.637 7.791 -0.154 RESID 38 (G): N 104.732 104.732 105.793 -1.061 RESID 38 (G): CA 41.693 41.693 45.351 -3.658 RESID 38 (G): H 7.353 7.353 7.973 -0.621 RESID 39 (R): N 115.823 115.823 119.035 -3.212 RESID 39 (R): HA 4.326 4.326 4.467 -0.141 RESID 39 (R): CA 54.564 54.564 54.834 -0.270 RESID 39 (R): CB 27.851 27.851 33.072 -5.221 RESID 39 (R): H 7.975 7.975 8.164 -0.189 RESID 40 (V): N 129.287 129.287 120.485 8.802 RESID 40 (V): HA 3.691 3.691 3.479 0.212 RESID 40 (V): CA 59.277 59.277 60.803 -1.526 RESID 40 (V): CB 30.718 30.718 33.276 -2.558 RESID 40 (V): H 8.826 8.826 8.492 0.334 RESID 41 (G): N 115.247 115.247 114.868 0.379 RESID 41 (G): CA 43.210 43.210 45.949 -2.739 RESID 41 (G): H 9.023 9.023 8.143 0.880 RESID 42 (D): N 117.313 117.313 118.785 -1.472 RESID 42 (D): HA 4.647 4.647 4.838 -0.191 RESID 42 (D): CB 41.581 41.581 44.571 -2.990 RESID 42 (D): H 7.375 7.375 8.120 -0.745 RESID 43 (V): N 121.209 121.209 122.927 -1.718 RESID 43 (V): HA 4.643 4.643 4.330 0.313 RESID 43 (V): CB 32.042 32.042 33.828 -1.786 RESID 43 (V): H 7.799 7.799 8.487 -0.688 RESID 44 (Y): N 127.478 127.478 126.429 1.049 RESID 44 (Y): HA 5.054 5.054 4.812 0.242 RESID 44 (Y): CA 52.893 52.893 56.471 -3.579 RESID 44 (Y): CB 38.774 38.774 41.078 -2.304 RESID 44 (Y): H 9.056 9.056 8.092 0.964 RESID 45 (I): N 128.848 128.848 119.835 9.013 RESID 45 (I): HA 4.397 4.397 4.281 0.116 RESID 45 (I): CA 55.655 55.655 57.143 -1.488 RESID 45 (I): CB 36.370 36.370 39.905 -3.535 RESID 45 (I): H 8.484 8.484 8.484 -0.000 RESID 46 (P): HA 4.059 4.059 4.640 -0.581 RESID 46 (P): CA 59.761 59.761 62.222 -2.461 RESID 47 (R): N 119.796 119.796 119.670 0.126 RESID 47 (R): HA 4.436 4.436 4.136 0.300 RESID 47 (R): CB 29.974 29.974 31.028 -1.054 RESID 47 (R): H 8.131 8.131 7.878 0.253 RESID 48 (D): N 122.427 122.427 119.487 2.940 RESID 48 (D): HA 4.437 4.437 4.389 0.048 RESID 48 (D): CA 51.648 51.648 55.239 -3.591 RESID 48 (D): CB 40.354 40.354 41.737 -1.383 RESID 48 (D): H 8.511 8.511 7.894 0.617 RESID 49 (R): N 124.150 124.150 119.059 5.091 RESID 49 (R): HA 3.999 3.999 4.432 -0.433 RESID 49 (R): CB 27.658 27.658 29.914 -2.256 RESID 49 (R): H 8.546 8.546 8.283 0.263 RESID 50 (Y): N 118.236 118.236 117.607 0.629 RESID 50 (Y): HA 4.653 4.653 4.941 -0.288 RESID 50 (Y): CB 35.932 35.932 38.871 -2.939 RESID 50 (Y): H 8.376 8.376 8.367 0.009 RESID 51 (T): N 111.445 111.445 112.008 -0.563 RESID 51 (T): HA 4.306 4.306 4.612 -0.306 RESID 51 (T): CA 59.280 59.280 60.653 -1.373 RESID 51 (T): CB 67.748 67.748 71.614 -3.866 RESID 51 (T): H 8.790 8.790 7.340 1.450 RESID 52 (K): N 115.778 115.778 120.081 -4.303 RESID 52 (K): HA 3.986 3.986 4.592 -0.606 RESID 52 (K): CA 55.190 55.190 55.634 -0.444 RESID 52 (K): H 7.947 7.947 8.662 -0.715 RESID 53 (E): N 118.931 118.931 116.863 2.068 RESID 53 (E): HA 4.322 4.322 4.777 -0.455 RESID 53 (E): CB 28.361 28.361 31.852 -3.491 RESID 53 (E): H 7.881 7.881 7.597 0.284 RESID 54 (S): N 116.268 116.268 113.377 2.891 RESID 54 (S): HA 4.324 4.324 4.757 -0.433 RESID 54 (S): CA 55.543 55.543 55.972 -0.429 RESID 54 (S): CB 61.291 61.291 64.667 -3.376 RESID 54 (S): H 8.472 8.472 8.318 0.154 RESID 55 (R): N 121.084 121.084 121.031 0.053 RESID 55 (R): HA 4.333 4.333 4.340 -0.007 RESID 55 (R): CB 28.239 28.239 30.244 -2.005 RESID 55 (R): H 8.121 8.121 8.586 -0.465 RESID 56 (G): CA 43.195 43.195 44.743 -1.548 RESID 56 (G): H 8.334 8.334 7.939 0.395 RESID 57 (F): N 113.361 113.361 115.196 -1.835 RESID 57 (F): HA 5.663 5.663 5.059 0.604 RESID 57 (F): CA 51.884 51.884 55.375 -3.491 RESID 57 (F): CB 39.460 39.460 40.375 -0.915 RESID 57 (F): H 6.980 6.980 7.273 -0.293 RESID 58 (A): N 118.350 118.350 122.905 -4.555 RESID 58 (A): HA 4.816 4.816 4.051 0.765 RESID 58 (A): CA 47.169 47.169 50.756 -3.587 RESID 58 (A): CB 23.281 23.281 21.151 2.130 RESID 58 (A): H 8.854 8.854 8.131 0.723 RESID 59 (F): N 116.210 116.210 118.743 -2.533 RESID 59 (F): HA 5.791 5.791 4.680 1.111 RESID 59 (F): CA 53.739 53.739 56.581 -2.842 RESID 59 (F): CB 38.926 38.926 41.108 -2.182 RESID 59 (F): H 9.011 9.011 7.986 1.025 RESID 60 (V): N 123.082 123.082 121.773 1.309 RESID 60 (V): HA 4.347 4.347 4.377 -0.030 RESID 60 (V): CA 58.696 58.696 61.696 -3.000 RESID 60 (V): CB 31.593 31.593 33.013 -1.420 RESID 60 (V): H 8.878 8.878 7.601 1.277 RESID 61 (R): N 125.689 125.689 126.288 -0.599 RESID 61 (R): HA 5.232 5.232 5.335 -0.103 RESID 61 (R): CA 52.185 52.185 54.273 -2.088 RESID 61 (R): H 8.649 8.649 9.035 -0.386 RESID 62 (F): N 123.552 123.552 123.701 -0.149 RESID 62 (F): HA 4.829 4.829 4.733 0.096 RESID 62 (F): CA 54.999 54.999 55.382 -0.383 RESID 62 (F): CB 39.483 39.483 41.667 -2.184 RESID 62 (F): H 9.152 9.152 8.582 0.570 RESID 63 (H): N 119.487 119.487 119.057 0.430 RESID 63 (H): HA 4.401 4.401 4.665 -0.264 RESID 63 (H): CB 27.417 27.417 30.357 -2.940 RESID 63 (H): H 7.904 7.904 8.056 -0.152 RESID 64 (D): N 119.624 119.624 119.852 -0.228 RESID 64 (D): HA 5.032 5.032 4.924 0.108 RESID 64 (D): CA 50.238 50.238 53.232 -2.994 RESID 64 (D): CB 41.570 41.570 42.714 -1.144 RESID 64 (D): H 9.103 9.103 7.924 1.179 RESID 65 (K): N 127.479 127.479 125.898 1.581 RESID 65 (K): HA 3.860 3.860 4.150 -0.290 RESID 65 (K): CA 57.124 57.124 58.814 -1.690 RESID 65 (K): CB 30.285 30.285 32.282 -1.997 RESID 65 (K): H 8.743 8.743 8.843 -0.100 RESID 66 (R): N 118.795 118.795 119.005 -0.210 RESID 66 (R): HA 4.063 4.063 4.389 -0.326 RESID 66 (R): CA 56.060 56.060 58.681 -2.621 RESID 66 (R): CB 26.773 26.773 29.536 -2.763 RESID 66 (R): H 8.604 8.604 8.938 -0.334 RESID 67 (D): N 119.686 119.686 119.141 0.545 RESID 67 (D): HA 4.202 4.202 4.667 -0.465 RESID 67 (D): CA 54.218 54.218 57.143 -2.925 RESID 67 (D): CB 38.074 38.074 40.590 -2.516 RESID 67 (D): H 7.105 7.105 7.933 -0.828 RESID 68 (A): N 119.709 119.709 123.125 -3.416 RESID 68 (A): HA 2.826 2.826 3.687 -0.861 RESID 68 (A): CA 51.679 51.679 54.775 -3.096 RESID 68 (A): CB 15.590 15.590 18.550 -2.961 RESID 68 (A): H 6.848 6.848 7.918 -1.070 RESID 69 (E): N 117.431 117.431 119.937 -2.506 RESID 69 (E): HA 3.655 3.655 3.893 -0.238 RESID 69 (E): CA 57.169 57.169 59.986 -2.817 RESID 69 (E): CB 26.500 26.500 29.561 -3.061 RESID 69 (E): H 8.008 8.008 8.441 -0.433 RESID 70 (D): N 120.512 120.512 119.083 1.429 RESID 70 (D): HA 4.266 4.266 4.424 -0.158 RESID 70 (D): CB 37.517 37.517 40.498 -2.981 RESID 70 (D): H 8.022 8.022 7.707 0.315 RESID 71 (A): N 122.325 122.325 121.981 0.344 RESID 71 (A): HA 2.785 2.785 2.570 0.215 RESID 71 (A): CA 51.734 51.734 54.444 -2.710 RESID 71 (A): CB 17.148 17.148 18.350 -1.202 RESID 71 (A): H 8.109 8.109 7.362 0.747 RESID 72 (M): N 118.595 118.595 118.494 0.101 RESID 72 (M): HA 3.657 3.657 4.080 -0.423 RESID 72 (M): CA 57.163 57.163 58.763 -1.600 RESID 72 (M): CB 30.248 30.248 32.745 -2.497 RESID 72 (M): H 8.293 8.293 8.097 0.196 RESID 73 (D): N 117.126 117.126 118.991 -1.865 RESID 73 (D): HA 4.324 4.324 4.660 -0.336 RESID 73 (D): CA 54.048 54.048 56.321 -2.273 RESID 73 (D): CB 38.348 38.348 41.052 -2.704 RESID 73 (D): H 7.784 7.784 8.151 -0.367 RESID 74 (A): N 117.971 117.971 117.240 0.731 RESID 74 (A): HA 4.111 4.111 4.678 -0.567 RESID 74 (A): CA 51.374 51.374 52.116 -0.742 RESID 74 (A): CB 17.653 17.653 20.009 -2.356 RESID 74 (A): H 7.366 7.366 7.399 -0.033 RESID 75 (M): N 112.248 112.248 114.950 -2.702 RESID 75 (M): HA 4.756 4.756 4.537 0.219 RESID 75 (M): CA 50.696 50.696 54.346 -3.650 RESID 75 (M): H 8.077 8.077 7.440 0.637 RESID 76 (D): N 120.144 120.144 121.248 -1.104 RESID 76 (D): HA 4.413 4.413 4.373 0.040 RESID 76 (D): CA 54.930 54.930 56.069 -1.139 RESID 76 (D): CB 38.580 38.580 41.095 -2.515 RESID 76 (D): H 7.915 7.915 7.940 -0.025 RESID 77 (G): N 117.810 117.810 114.491 3.319 RESID 77 (G): CA 42.848 42.848 45.825 -2.977 RESID 77 (G): H 8.680 8.680 8.708 -0.028 RESID 78 (A): N 123.748 123.748 121.410 2.338 RESID 78 (A): HA 4.327 4.327 4.218 0.109 RESID 78 (A): CA 48.968 48.968 51.575 -2.607 RESID 78 (A): CB 17.479 17.479 19.442 -1.963 RESID 78 (A): H 7.918 7.918 7.521 0.397 RESID 79 (V): N 118.622 118.622 117.513 1.109 RESID 79 (V): HA 4.640 4.640 3.811 0.829 RESID 79 (V): CB 29.622 29.622 31.627 -2.005 RESID 79 (V): H 8.091 8.091 7.895 0.196 RESID 80 (L): N 129.451 129.451 120.471 8.980 RESID 80 (L): HA 4.545 4.545 4.366 0.179 RESID 80 (L): CA 51.948 51.948 56.355 -4.407 RESID 80 (L): CB 42.680 42.680 40.923 1.757 RESID 80 (L): H 8.875 8.875 8.207 0.668 RESID 81 (D): N 129.610 129.610 118.154 11.456 RESID 81 (D): HA 4.233 4.233 4.666 -0.433 RESID 81 (D): CA 52.275 52.275 54.270 -1.996 RESID 81 (D): CB 37.258 37.258 42.372 -5.114 RESID 81 (D): H 9.445 9.445 8.273 1.172 RESID 82 (G): N 100.657 100.657 108.007 -7.350 RESID 82 (G): CA 42.885 42.885 45.003 -2.118 RESID 82 (G): H 8.008 8.008 7.957 0.051 RESID 83 (R): N 120.179 120.179 118.227 1.952 RESID 83 (R): HA 4.546 4.546 4.644 -0.098 RESID 83 (R): CA 50.948 50.948 56.116 -5.168 RESID 83 (R): CB 30.568 30.568 31.624 -1.056 RESID 83 (R): H 7.499 7.499 8.226 -0.727 RESID 84 (E): N 121.274 121.274 119.313 1.961 RESID 84 (E): HA 4.319 4.319 4.207 0.112 RESID 84 (E): CA 53.017 53.017 56.312 -3.295 RESID 84 (E): CB 27.189 27.189 29.812 -2.623 RESID 84 (E): H 8.369 8.369 8.117 0.252 RESID 85 (L): N 128.104 128.104 122.880 5.224 RESID 85 (L): HA 4.550 4.550 4.112 0.438 RESID 85 (L): CA 51.786 51.786 56.372 -4.586 RESID 85 (L): CB 40.888 40.888 42.467 -1.579 RESID 85 (L): H 9.356 9.356 8.490 0.866 RESID 86 (R): N 121.349 121.349 120.332 1.017 RESID 86 (R): HA 5.154 5.154 4.881 0.273 RESID 86 (R): CA 51.649 51.649 53.924 -2.275 RESID 86 (R): CB 29.575 29.575 33.508 -3.933 RESID 86 (R): H 7.677 7.677 8.091 -0.414 RESID 87 (V): N 126.888 126.888 123.043 3.845 RESID 87 (V): HA 5.141 5.141 4.726 0.415 RESID 87 (V): CA 58.525 58.525 60.849 -2.324 RESID 87 (V): CB 31.933 31.933 35.321 -3.388 RESID 87 (V): H 9.435 9.435 8.594 0.841 RESID 88 (Q): N 122.184 122.184 119.867 2.317 RESID 88 (Q): HA 4.935 4.935 4.687 0.248 RESID 88 (Q): CA 50.990 50.990 53.857 -2.867 RESID 88 (Q): CB 31.360 31.360 31.667 -0.307 RESID 88 (Q): H 8.520 8.520 8.720 -0.200 RESID 89 (M): N 122.187 122.187 120.260 1.927 RESID 89 (M): HA 4.660 4.660 4.307 0.353 RESID 89 (M): CB 29.398 29.398 32.136 -2.738 RESID 89 (M): H 8.699 8.699 8.963 -0.265 RESID 90 (A): N 127.406 127.406 125.534 1.872 RESID 90 (A): HA 4.449 4.449 4.195 0.254 RESID 90 (A): CA 49.582 49.582 51.847 -2.265 RESID 90 (A): CB 17.798 17.798 20.064 -2.267 RESID 90 (A): H 8.592 8.592 8.769 -0.177 RESID 91 (R): N 119.981 119.981 113.995 5.986 RESID 91 (R): HA 4.319 4.319 3.748 0.571 RESID 91 (R): CA 53.218 53.218 57.296 -4.078 RESID 91 (R): CB 28.634 28.634 27.672 0.962 RESID 91 (R): H 8.299 8.299 8.247 0.052 RESID 92 (Y): N 121.757 121.757 116.870 4.887 RESID 92 (Y): HA 4.466 4.466 4.750 -0.284 RESID 92 (Y): CA 55.090 55.090 55.975 -0.885 RESID 92 (Y): CB 36.470 36.470 41.814 -5.344 RESID 92 (Y): H 8.182 8.182 7.536 0.646 RESID 93 (G): N 110.707 110.707 107.476 3.231 RESID 93 (G): CA 42.342 42.342 45.526 -3.184 RESID 93 (G): H 7.969 7.969 8.639 -0.670 RESID 94 (R): N 121.504 121.504 119.639 1.865 RESID 94 (R): HA 4.465 4.465 4.834 -0.369 RESID 94 (R): CA 51.049 51.049 53.788 -2.739 RESID 94 (R): H 7.930 7.930 8.563 -0.633 RESID 97 (D): N 120.004 120.004 119.315 0.689 RESID 97 (D): H 8.289 8.289 8.404 -0.115 RESID 98 (S): N 115.594 115.594 113.471 2.123 RESID 98 (S): HA 4.348 4.348 4.911 -0.563 RESID 98 (S): CB 61.181 61.181 64.827 -3.646 RESID 98 (S): H 8.128 8.128 8.912 -0.784 RESID 99 (H): CB 27.069 27.069 31.222 -4.153 RESID 99 (H): H 8.290 8.290 8.519 -0.229 RESID 100 (H): N 120.371 120.371 116.037 4.334 RESID 100 (H): CB 27.050 27.050 30.631 -3.581 RESID 100 (H): H 7.251 7.251 8.504 -1.253 N HA C CA CB H RESID 3 (Y): 4.070 -0.589 ----- -1.882 -3.958 0.100 RESID 4 (G): 3.799 ----- ----- -2.336 ----- -0.078 RESID 5 (R): 0.278 0.134 ----- -4.566 -1.999 -0.251 RESID 8 (P): ----- 0.008 ----- -4.123 -2.855 ----- RESID 9 (D): 5.631 -0.140 ----- ----- -4.971 -0.193 RESID 10 (V): 3.005 0.310 ----- -3.551 -0.446 -0.232 RESID 11 (E): 2.247 -0.090 ----- -2.899 -1.952 -0.480 RESID 12 (G): 2.029 ----- ----- -2.291 ----- 0.158 RESID 13 (M): 0.488 -0.183 ----- ----- -5.779 0.338 RESID 14 (T): 2.223 -0.232 ----- -2.647 -3.934 -0.407 RESID 15 (S): 1.855 0.204 ----- -4.666 -1.581 0.564 RESID 16 (L): -2.663 0.622 ----- -3.850 -3.183 1.048 RESID 17 (K): 0.032 -0.505 ----- -1.846 -3.720 0.341 RESID 18 (V): 3.977 0.141 ----- -2.542 -5.054 1.247 RESID 19 (D): 1.598 0.181 ----- -2.328 -2.176 0.511 RESID 20 (N): -3.220 -0.171 ----- -3.129 -3.299 0.126 RESID 21 (L): -6.105 -0.230 ----- -2.150 -3.901 -0.832 RESID 22 (T): -1.223 ----- ----- ----- -1.701 -0.108 RESID 23 (Y): 4.064 0.110 ----- -2.718 -2.207 0.655 RESID 24 (R): -4.542 -0.053 ----- -2.719 -3.511 -0.712 RESID 25 (T): 3.025 -0.067 ----- -3.159 -3.164 -0.717 RESID 26 (S): 10.974 0.599 ----- -6.155 -1.398 0.611 RESID 27 (P): ----- -0.211 ----- -2.128 ----- ----- RESID 28 (D): -2.749 -0.097 ----- -3.438 -1.862 -0.667 RESID 29 (T): 1.186 -0.238 ----- -2.578 -3.095 0.092 RESID 30 (L): -1.971 -0.139 ----- -2.739 -1.766 -0.024 RESID 31 (R): -0.505 -0.473 ----- -0.702 -2.279 0.576 RESID 32 (R): -1.605 -0.265 ----- -1.826 ----- 0.078 RESID 33 (V): -2.442 -0.052 ----- -2.042 -2.806 0.111 RESID 34 (F): -0.219 -0.408 ----- 0.699 -4.983 0.516 RESID 35 (E): -1.840 0.827 ----- -4.106 -2.592 -0.225 RESID 36 (K): -0.384 -0.163 ----- -2.905 -2.259 -1.387 RESID 37 (Y): -3.153 -0.037 ----- -3.674 -2.316 -0.154 RESID 38 (G): -1.061 ----- ----- -3.658 ----- -0.621 RESID 39 (R): -3.212 -0.141 ----- -0.270 -5.221 -0.189 RESID 40 (V): 8.802 0.212 ----- -1.526 -2.558 0.334 RESID 41 (G): 0.379 ----- ----- -2.739 ----- 0.880 RESID 42 (D): -1.472 -0.191 ----- ----- -2.990 -0.745 RESID 43 (V): -1.718 0.313 ----- ----- -1.786 -0.688 RESID 44 (Y): 1.049 0.242 ----- -3.579 -2.304 0.964 RESID 45 (I): 9.013 0.116 ----- -1.488 -3.535 -0.000 RESID 46 (P): ----- -0.581 ----- -2.461 ----- ----- RESID 47 (R): 0.126 0.300 ----- ----- -1.054 0.253 RESID 48 (D): 2.940 0.048 ----- -3.591 -1.383 0.617 RESID 49 (R): 5.091 -0.433 ----- ----- -2.256 0.263 RESID 50 (Y): 0.629 -0.288 ----- ----- -2.939 0.009 RESID 51 (T): -0.563 -0.306 ----- -1.373 -3.866 1.450 RESID 52 (K): -4.303 -0.606 ----- -0.444 ----- -0.715 RESID 53 (E): 2.068 -0.455 ----- ----- -3.491 0.284 RESID 54 (S): 2.891 -0.433 ----- -0.429 -3.376 0.154 RESID 55 (R): 0.053 -0.007 ----- ----- -2.005 -0.465 RESID 56 (G): ----- ----- ----- -1.548 ----- 0.395 RESID 57 (F): -1.835 0.604 ----- -3.491 -0.915 -0.293 RESID 58 (A): -4.555 0.765 ----- -3.587 2.130 0.723 RESID 59 (F): -2.533 1.111 ----- -2.842 -2.182 1.025 RESID 60 (V): 1.309 -0.030 ----- -3.000 -1.420 1.277 RESID 61 (R): -0.599 -0.103 ----- -2.088 ----- -0.386 RESID 62 (F): -0.149 0.096 ----- -0.383 -2.184 0.570 RESID 63 (H): 0.430 -0.264 ----- ----- -2.940 -0.152 RESID 64 (D): -0.228 0.108 ----- -2.994 -1.144 1.179 RESID 65 (K): 1.581 -0.290 ----- -1.690 -1.997 -0.100 RESID 66 (R): -0.210 -0.326 ----- -2.621 -2.763 -0.334 RESID 67 (D): 0.545 -0.465 ----- -2.925 -2.516 -0.828 RESID 68 (A): -3.416 -0.861 ----- -3.096 -2.961 -1.070 RESID 69 (E): -2.506 -0.238 ----- -2.817 -3.061 -0.433 RESID 70 (D): 1.429 -0.158 ----- ----- -2.981 0.315 RESID 71 (A): 0.344 0.215 ----- -2.710 -1.202 0.747 RESID 72 (M): 0.101 -0.423 ----- -1.600 -2.497 0.196 RESID 73 (D): -1.865 -0.336 ----- -2.273 -2.704 -0.367 RESID 74 (A): 0.731 -0.567 ----- -0.742 -2.356 -0.033 RESID 75 (M): -2.702 0.219 ----- -3.650 ----- 0.637 RESID 76 (D): -1.104 0.040 ----- -1.139 -2.515 -0.025 RESID 77 (G): 3.319 ----- ----- -2.977 ----- -0.028 RESID 78 (A): 2.338 0.109 ----- -2.607 -1.963 0.397 RESID 79 (V): 1.109 0.829 ----- ----- -2.005 0.196 RESID 80 (L): 8.980 0.179 ----- -4.407 1.757 0.668 RESID 81 (D): 11.456 -0.433 ----- -1.996 -5.114 1.172 RESID 82 (G): -7.350 ----- ----- -2.118 ----- 0.051 RESID 83 (R): 1.952 -0.098 ----- -5.168 -1.056 -0.727 RESID 84 (E): 1.961 0.112 ----- -3.295 -2.623 0.252 RESID 85 (L): 5.224 0.438 ----- -4.586 -1.579 0.866 RESID 86 (R): 1.017 0.273 ----- -2.275 -3.933 -0.414 RESID 87 (V): 3.845 0.415 ----- -2.324 -3.388 0.841 RESID 88 (Q): 2.317 0.248 ----- -2.867 -0.307 -0.200 RESID 89 (M): 1.927 0.353 ----- ----- -2.738 -0.265 RESID 90 (A): 1.872 0.254 ----- -2.265 -2.267 -0.177 RESID 91 (R): 5.986 0.571 ----- -4.078 0.962 0.052 RESID 92 (Y): 4.887 -0.284 ----- -0.885 -5.344 0.646 RESID 93 (G): 3.231 ----- ----- -3.184 ----- -0.670 RESID 94 (R): 1.865 -0.369 ----- -2.739 ----- -0.633 RESID 97 (D): 0.689 ----- ----- ----- ----- -0.115 RESID 98 (S): 2.123 -0.563 ----- ----- -3.646 -0.784 RESID 99 (H): ----- ----- ----- ----- -4.153 -0.229 RESID 100 (H): 4.334 ----- ----- ----- -3.581 -1.253 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 90 Average Difference: -0.960 +/- 3.417 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 99 Average Difference: 0.039 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.883 ppm Count: 76 Average Difference: 2.625 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 2.939 ppm Count: 79 Average Difference: 2.579 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 92 Average Difference: -0.049 +/- 0.603 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 116.120 0.120 RESID 2 (S): HA 4.389 4.389 4.826 -0.437 RESID 2 (S): CB 61.141 61.141 64.273 -3.132 RESID 2 (S): H 8.111 8.111 8.361 -0.250 RESID 3 (Y): N 121.776 121.776 118.234 3.542 RESID 3 (Y): HA 4.545 4.545 4.663 -0.118 RESID 3 (Y): CA 55.295 55.295 58.104 -2.809 RESID 3 (Y): CB 36.113 36.113 38.396 -2.283 RESID 3 (Y): H 8.062 8.062 8.169 -0.107 RESID 4 (G): N 110.102 110.102 105.197 4.905 RESID 4 (G): CA 42.578 42.578 44.404 -1.826 RESID 4 (G): H 8.221 8.221 6.798 1.423 RESID 5 (R): N 121.307 121.307 118.514 2.793 RESID 5 (R): HA 4.582 4.582 4.742 -0.160 RESID 5 (R): CA 51.020 51.020 53.309 -2.289 RESID 5 (R): CB 27.731 27.731 31.808 -4.077 RESID 5 (R): H 7.967 7.967 8.371 -0.404 RESID 8 (P): HA 4.331 4.331 4.467 -0.136 RESID 8 (P): CA 60.519 60.519 62.679 -2.160 RESID 8 (P): CB 29.290 29.290 32.451 -3.161 RESID 9 (D): N 119.234 119.234 118.221 1.013 RESID 9 (D): HA 4.542 4.542 4.469 0.073 RESID 9 (D): CB 38.419 38.419 40.627 -2.208 RESID 9 (D): H 8.260 8.260 8.632 -0.372 RESID 10 (V): N 119.005 119.005 112.899 6.106 RESID 10 (V): HA 4.031 4.031 3.665 0.366 RESID 10 (V): CA 60.068 60.068 62.978 -2.910 RESID 10 (V): CB 29.848 29.848 30.442 -0.594 RESID 10 (V): H 7.903 7.903 7.628 0.276 RESID 11 (E): N 122.556 122.556 119.732 2.824 RESID 11 (E): HA 4.132 4.132 4.178 -0.046 RESID 11 (E): CA 54.758 54.758 57.467 -2.709 RESID 11 (E): CB 27.210 27.210 29.187 -1.977 RESID 11 (E): H 8.304 8.304 8.739 -0.435 RESID 12 (G): N 108.250 108.250 105.713 2.537 RESID 12 (G): CA 42.772 42.772 44.960 -2.188 RESID 12 (G): H 8.187 8.187 7.929 0.258 RESID 13 (M): N 118.678 118.678 117.984 0.694 RESID 13 (M): HA 4.606 4.606 4.904 -0.298 RESID 13 (M): CB 30.713 30.713 36.792 -6.079 RESID 13 (M): H 7.798 7.798 7.533 0.265 RESID 14 (T): N 116.971 116.971 114.918 2.053 RESID 14 (T): HA 4.469 4.469 4.691 -0.222 RESID 14 (T): CA 60.072 60.072 62.726 -2.654 RESID 14 (T): CB 67.533 67.533 71.544 -4.011 RESID 14 (T): H 8.693 8.693 9.153 -0.460 RESID 15 (S): N 121.549 121.549 119.641 1.908 RESID 15 (S): HA 5.369 5.369 5.143 0.226 RESID 15 (S): CA 55.530 55.530 60.290 -4.760 RESID 15 (S): CB 62.465 62.465 64.037 -1.572 RESID 15 (S): H 8.813 8.813 8.184 0.629 RESID 16 (L): N 122.760 122.760 125.487 -2.727 RESID 16 (L): HA 5.115 5.115 4.526 0.589 RESID 16 (L): CA 50.197 50.197 54.098 -3.901 RESID 16 (L): CB 41.621 41.621 44.956 -3.335 RESID 16 (L): H 9.287 9.287 8.236 1.050 RESID 17 (K): N 123.384 123.384 123.566 -0.182 RESID 17 (K): HA 4.794 4.794 5.279 -0.485 RESID 17 (K): CA 52.581 52.581 54.518 -1.937 RESID 17 (K): CB 32.253 32.253 35.863 -3.610 RESID 17 (K): H 9.240 9.240 9.003 0.237 RESID 18 (V): N 129.496 129.496 125.576 3.920 RESID 18 (V): HA 4.765 4.765 4.704 0.061 RESID 18 (V): CA 58.230 58.230 60.840 -2.610 RESID 18 (V): CB 30.753 30.753 35.660 -4.907 RESID 18 (V): H 9.194 9.194 7.957 1.237 RESID 19 (D): N 126.148 126.148 125.857 0.291 RESID 19 (D): HA 5.298 5.298 5.100 0.198 RESID 19 (D): CA 50.063 50.063 52.682 -2.619 RESID 19 (D): CB 42.733 42.733 44.882 -2.149 RESID 19 (D): H 9.382 9.382 9.041 0.341 RESID 20 (N): N 113.840 113.840 117.061 -3.221 RESID 20 (N): HA 4.458 4.458 4.640 -0.182 RESID 20 (N): CA 51.127 51.127 54.233 -3.106 RESID 20 (N): CB 35.050 35.050 38.153 -3.103 RESID 20 (N): H 8.736 8.736 8.640 0.096 RESID 21 (L): N 115.267 115.267 122.448 -7.181 RESID 21 (L): HA 4.389 4.389 4.661 -0.272 RESID 21 (L): CA 51.169 51.169 53.518 -2.349 RESID 21 (L): CB 41.175 41.175 45.320 -4.145 RESID 21 (L): H 7.661 7.661 8.476 -0.815 RESID 22 (T): N 111.721 111.721 113.087 -1.366 RESID 22 (T): CB 68.066 68.066 69.780 -1.714 RESID 22 (T): H 8.377 8.377 8.378 -0.001 RESID 23 (Y): N 122.454 122.454 118.274 4.180 RESID 23 (Y): HA 4.308 4.308 4.208 0.100 RESID 23 (Y): CA 56.577 56.577 58.965 -2.389 RESID 23 (Y): CB 34.393 34.393 35.950 -1.558 RESID 23 (Y): H 8.601 8.601 7.899 0.702 RESID 24 (R): N 114.958 114.958 118.876 -3.918 RESID 24 (R): HA 4.214 4.214 4.283 -0.069 RESID 24 (R): CA 53.271 53.271 55.209 -1.938 RESID 24 (R): CB 27.388 27.388 31.146 -3.758 RESID 24 (R): H 7.366 7.366 7.994 -0.628 RESID 25 (T): N 119.016 119.016 115.432 3.584 RESID 25 (T): HA 4.037 4.037 4.143 -0.106 RESID 25 (T): CA 62.031 62.031 64.739 -2.708 RESID 25 (T): CB 65.705 65.705 68.867 -3.162 RESID 25 (T): H 7.356 7.356 8.050 -0.694 RESID 26 (S): N 124.554 124.554 114.556 9.998 RESID 26 (S): HA 4.834 4.834 4.232 0.602 RESID 26 (S): CA 52.978 52.978 58.324 -5.346 RESID 26 (S): CB 61.637 61.637 62.880 -1.243 RESID 26 (S): H 8.404 8.404 7.865 0.539 RESID 27 (P): HA 4.041 4.041 4.292 -0.251 RESID 27 (P): CA 63.077 63.077 65.249 -2.172 RESID 28 (D): N 115.821 115.821 118.675 -2.854 RESID 28 (D): HA 4.373 4.373 4.463 -0.090 RESID 28 (D): CA 54.581 54.581 58.007 -3.426 RESID 28 (D): CB 38.215 38.215 40.171 -1.956 RESID 28 (D): H 8.022 8.022 8.739 -0.717 RESID 29 (T): N 118.403 118.403 116.960 1.443 RESID 29 (T): HA 3.898 3.898 4.116 -0.218 RESID 29 (T): CA 63.704 63.704 65.806 -2.102 RESID 29 (T): CB 65.555 65.555 68.817 -3.262 RESID 29 (T): H 7.791 7.791 7.660 0.131 RESID 30 (L): N 119.247 119.247 121.248 -2.001 RESID 30 (L): HA 4.038 4.038 4.186 -0.148 RESID 30 (L): CA 55.100 55.100 57.791 -2.691 RESID 30 (L): CB 39.802 39.802 41.618 -1.816 RESID 30 (L): H 7.607 7.607 7.647 -0.040 RESID 31 (R): N 118.798 118.798 119.470 -0.672 RESID 31 (R): HA 3.640 3.640 4.112 -0.472 RESID 31 (R): CA 58.315 58.315 59.011 -0.696 RESID 31 (R): CB 27.554 27.554 29.855 -2.301 RESID 31 (R): H 8.547 8.547 8.021 0.526 RESID 32 (R): N 116.038 116.038 117.583 -1.545 RESID 32 (R): HA 4.062 4.062 4.331 -0.269 RESID 32 (R): CA 56.686 56.686 58.439 -1.753 RESID 32 (R): H 7.732 7.732 7.664 0.068 RESID 33 (V): N 115.825 115.825 118.132 -2.307 RESID 33 (V): HA 3.844 3.844 3.923 -0.079 RESID 33 (V): CA 62.730 62.730 64.344 -1.614 RESID 33 (V): CB 29.490 29.490 32.197 -2.707 RESID 33 (V): H 7.837 7.837 7.596 0.241 RESID 34 (F): N 116.175 116.175 116.574 -0.399 RESID 34 (F): HA 4.497 4.497 4.879 -0.382 RESID 34 (F): CA 60.254 60.254 59.402 0.852 RESID 34 (F): CB 36.260 36.260 41.149 -4.889 RESID 34 (F): H 8.194 8.194 7.654 0.540 RESID 35 (E): N 119.377 119.377 121.140 -1.763 RESID 35 (E): HA 5.049 5.049 4.214 0.835 RESID 35 (E): CA 54.911 54.911 59.060 -4.149 RESID 35 (E): CB 26.222 26.222 28.784 -2.562 RESID 35 (E): H 8.669 8.669 8.886 -0.217 RESID 36 (K): N 118.371 118.371 118.740 -0.369 RESID 36 (K): HA 3.872 3.872 4.031 -0.159 RESID 36 (K): CA 55.479 55.479 58.380 -2.901 RESID 36 (K): CB 29.220 29.220 31.473 -2.253 RESID 36 (K): H 6.866 6.866 8.253 -1.387 RESID 37 (Y): N 115.053 115.053 118.180 -3.127 RESID 37 (Y): HA 4.313 4.313 4.346 -0.033 RESID 37 (Y): CA 56.131 56.131 59.772 -3.641 RESID 37 (Y): CB 36.762 36.762 39.065 -2.303 RESID 37 (Y): H 7.637 7.637 7.759 -0.122 RESID 38 (G): N 104.732 104.732 105.834 -1.102 RESID 38 (G): CA 41.693 41.693 45.357 -3.664 RESID 38 (G): H 7.353 7.353 7.963 -0.610 RESID 39 (R): N 115.823 115.823 119.166 -3.343 RESID 39 (R): HA 4.326 4.326 4.475 -0.149 RESID 39 (R): CA 54.564 54.564 55.188 -0.624 RESID 39 (R): CB 27.851 27.851 33.023 -5.172 RESID 39 (R): H 7.975 7.975 8.134 -0.159 RESID 40 (V): N 129.287 129.287 120.001 9.286 RESID 40 (V): HA 3.691 3.691 3.459 0.232 RESID 40 (V): CA 59.277 59.277 61.073 -1.796 RESID 40 (V): CB 30.718 30.718 33.442 -2.724 RESID 40 (V): H 8.826 8.826 8.411 0.415 RESID 41 (G): N 115.247 115.247 115.024 0.223 RESID 41 (G): CA 43.210 43.210 46.028 -2.818 RESID 41 (G): H 9.023 9.023 8.046 0.977 RESID 42 (D): N 117.313 117.313 118.656 -1.343 RESID 42 (D): HA 4.647 4.647 4.835 -0.188 RESID 42 (D): CB 41.581 41.581 44.544 -2.962 RESID 42 (D): H 7.375 7.375 8.064 -0.689 RESID 43 (V): N 121.209 121.209 122.945 -1.736 RESID 43 (V): HA 4.643 4.643 4.330 0.313 RESID 43 (V): CB 32.042 32.042 33.840 -1.798 RESID 43 (V): H 7.799 7.799 8.483 -0.684 RESID 44 (Y): N 127.478 127.478 126.316 1.162 RESID 44 (Y): HA 5.054 5.054 4.802 0.252 RESID 44 (Y): CA 52.893 52.893 56.457 -3.564 RESID 44 (Y): CB 38.774 38.774 40.955 -2.181 RESID 44 (Y): H 9.056 9.056 8.073 0.983 RESID 45 (I): N 128.848 128.848 119.995 8.853 RESID 45 (I): HA 4.397 4.397 4.279 0.118 RESID 45 (I): CA 55.655 55.655 57.089 -1.434 RESID 45 (I): CB 36.370 36.370 39.913 -3.543 RESID 45 (I): H 8.484 8.484 8.485 -0.001 RESID 46 (P): HA 4.059 4.059 4.728 -0.669 RESID 46 (P): CA 59.761 59.761 62.537 -2.776 RESID 47 (R): N 119.796 119.796 122.048 -2.252 RESID 47 (R): HA 4.436 4.436 4.122 0.314 RESID 47 (R): CB 29.974 29.974 30.905 -0.931 RESID 47 (R): H 8.131 8.131 8.207 -0.076 RESID 48 (D): N 122.427 122.427 119.229 3.198 RESID 48 (D): HA 4.437 4.437 4.480 -0.043 RESID 48 (D): CA 51.648 51.648 55.148 -3.500 RESID 48 (D): CB 40.354 40.354 41.374 -1.020 RESID 48 (D): H 8.511 8.511 8.180 0.331 RESID 49 (R): N 124.150 124.150 118.921 5.229 RESID 49 (R): HA 3.999 3.999 4.428 -0.429 RESID 49 (R): CB 27.658 27.658 32.154 -4.496 RESID 49 (R): H 8.546 8.546 8.514 0.032 RESID 50 (Y): N 118.236 118.236 114.008 4.228 RESID 50 (Y): HA 4.653 4.653 5.013 -0.360 RESID 50 (Y): CB 35.932 35.932 38.544 -2.612 RESID 50 (Y): H 8.376 8.376 7.673 0.703 RESID 51 (T): N 111.445 111.445 113.993 -2.548 RESID 51 (T): HA 4.306 4.306 4.634 -0.328 RESID 51 (T): CA 59.280 59.280 60.001 -0.721 RESID 51 (T): CB 67.748 67.748 70.503 -2.755 RESID 51 (T): H 8.790 8.790 8.477 0.313 RESID 52 (K): N 115.778 115.778 118.389 -2.611 RESID 52 (K): HA 3.986 3.986 4.654 -0.668 RESID 52 (K): CA 55.190 55.190 55.133 0.057 RESID 52 (K): H 7.947 7.947 8.460 -0.513 RESID 53 (E): N 118.931 118.931 116.829 2.102 RESID 53 (E): HA 4.322 4.322 4.766 -0.444 RESID 53 (E): CB 28.361 28.361 31.566 -3.205 RESID 53 (E): H 7.881 7.881 7.537 0.344 RESID 54 (S): N 116.268 116.268 112.851 3.417 RESID 54 (S): HA 4.324 4.324 4.782 -0.458 RESID 54 (S): CA 55.543 55.543 55.699 -0.156 RESID 54 (S): CB 61.291 61.291 64.272 -2.981 RESID 54 (S): H 8.472 8.472 8.237 0.235 RESID 55 (R): N 121.084 121.084 122.644 -1.560 RESID 55 (R): HA 4.333 4.333 4.414 -0.081 RESID 55 (R): CB 28.239 28.239 30.434 -2.195 RESID 55 (R): H 8.121 8.121 8.904 -0.783 RESID 56 (G): CA 43.195 43.195 45.003 -1.808 RESID 56 (G): H 8.334 8.334 7.987 0.347 RESID 57 (F): N 113.361 113.361 115.178 -1.817 RESID 57 (F): HA 5.663 5.663 5.039 0.624 RESID 57 (F): CA 51.884 51.884 55.290 -3.406 RESID 57 (F): CB 39.460 39.460 40.554 -1.094 RESID 57 (F): H 6.980 6.980 7.270 -0.290 RESID 58 (A): N 118.350 118.350 123.355 -5.005 RESID 58 (A): HA 4.816 4.816 4.069 0.747 RESID 58 (A): CA 47.169 47.169 50.750 -3.581 RESID 58 (A): CB 23.281 23.281 21.158 2.123 RESID 58 (A): H 8.854 8.854 8.139 0.715 RESID 59 (F): N 116.210 116.210 118.744 -2.534 RESID 59 (F): HA 5.791 5.791 4.660 1.131 RESID 59 (F): CA 53.739 53.739 56.599 -2.860 RESID 59 (F): CB 38.926 38.926 41.131 -2.205 RESID 59 (F): H 9.011 9.011 7.987 1.024 RESID 60 (V): N 123.082 123.082 121.791 1.291 RESID 60 (V): HA 4.347 4.347 4.374 -0.027 RESID 60 (V): CA 58.696 58.696 61.705 -3.009 RESID 60 (V): CB 31.593 31.593 33.042 -1.449 RESID 60 (V): H 8.878 8.878 7.601 1.277 RESID 61 (R): N 125.689 125.689 126.196 -0.507 RESID 61 (R): HA 5.232 5.232 5.348 -0.116 RESID 61 (R): CA 52.185 52.185 54.262 -2.077 RESID 61 (R): H 8.649 8.649 9.025 -0.376 RESID 62 (F): N 123.552 123.552 123.444 0.108 RESID 62 (F): HA 4.829 4.829 4.685 0.144 RESID 62 (F): CA 54.999 54.999 55.596 -0.597 RESID 62 (F): CB 39.483 39.483 42.355 -2.872 RESID 62 (F): H 9.152 9.152 8.561 0.591 RESID 63 (H): N 119.487 119.487 118.960 0.527 RESID 63 (H): HA 4.401 4.401 4.709 -0.308 RESID 63 (H): CB 27.417 27.417 30.480 -3.063 RESID 63 (H): H 7.904 7.904 7.995 -0.091 RESID 64 (D): N 119.624 119.624 119.904 -0.280 RESID 64 (D): HA 5.032 5.032 4.919 0.113 RESID 64 (D): CA 50.238 50.238 53.177 -2.939 RESID 64 (D): CB 41.570 41.570 42.579 -1.009 RESID 64 (D): H 9.103 9.103 7.900 1.203 RESID 65 (K): N 127.479 127.479 125.992 1.487 RESID 65 (K): HA 3.860 3.860 4.153 -0.293 RESID 65 (K): CA 57.124 57.124 58.826 -1.702 RESID 65 (K): CB 30.285 30.285 32.245 -1.960 RESID 65 (K): H 8.743 8.743 8.838 -0.095 RESID 66 (R): N 118.795 118.795 119.030 -0.235 RESID 66 (R): HA 4.063 4.063 4.410 -0.347 RESID 66 (R): CA 56.060 56.060 58.637 -2.577 RESID 66 (R): CB 26.773 26.773 29.590 -2.817 RESID 66 (R): H 8.604 8.604 8.900 -0.296 RESID 67 (D): N 119.686 119.686 119.355 0.331 RESID 67 (D): HA 4.202 4.202 4.657 -0.455 RESID 67 (D): CA 54.218 54.218 57.172 -2.954 RESID 67 (D): CB 38.074 38.074 40.578 -2.505 RESID 67 (D): H 7.105 7.105 7.922 -0.817 RESID 68 (A): N 119.709 119.709 123.094 -3.385 RESID 68 (A): HA 2.826 2.826 3.653 -0.827 RESID 68 (A): CA 51.679 51.679 54.860 -3.181 RESID 68 (A): CB 15.590 15.590 18.533 -2.943 RESID 68 (A): H 6.848 6.848 8.019 -1.171 RESID 69 (E): N 117.431 117.431 119.856 -2.425 RESID 69 (E): HA 3.655 3.655 3.894 -0.239 RESID 69 (E): CA 57.169 57.169 59.954 -2.785 RESID 69 (E): CB 26.500 26.500 29.555 -3.055 RESID 69 (E): H 8.008 8.008 8.364 -0.356 RESID 70 (D): N 120.512 120.512 119.178 1.334 RESID 70 (D): HA 4.266 4.266 4.399 -0.133 RESID 70 (D): CB 37.517 37.517 40.458 -2.941 RESID 70 (D): H 8.022 8.022 7.712 0.310 RESID 71 (A): N 122.325 122.325 121.920 0.405 RESID 71 (A): HA 2.785 2.785 2.589 0.196 RESID 71 (A): CA 51.734 51.734 54.424 -2.690 RESID 71 (A): CB 17.148 17.148 18.360 -1.212 RESID 71 (A): H 8.109 8.109 7.376 0.733 RESID 72 (M): N 118.595 118.595 118.508 0.087 RESID 72 (M): HA 3.657 3.657 4.095 -0.438 RESID 72 (M): CA 57.163 57.163 58.725 -1.562 RESID 72 (M): CB 30.248 30.248 32.788 -2.540 RESID 72 (M): H 8.293 8.293 8.134 0.159 RESID 73 (D): N 117.126 117.126 119.986 -2.860 RESID 73 (D): HA 4.324 4.324 4.460 -0.136 RESID 73 (D): CA 54.048 54.048 55.901 -1.853 RESID 73 (D): CB 38.348 38.348 40.832 -2.484 RESID 73 (D): H 7.784 7.784 8.127 -0.343 RESID 74 (A): N 117.971 117.971 117.782 0.189 RESID 74 (A): HA 4.111 4.111 4.428 -0.317 RESID 74 (A): CA 51.374 51.374 52.239 -0.865 RESID 74 (A): CB 17.653 17.653 20.403 -2.750 RESID 74 (A): H 7.366 7.366 7.325 0.041 RESID 75 (M): N 112.248 112.248 115.017 -2.769 RESID 75 (M): HA 4.756 4.756 4.536 0.220 RESID 75 (M): CA 50.696 50.696 54.469 -3.773 RESID 75 (M): H 8.077 8.077 7.406 0.671 RESID 76 (D): N 120.144 120.144 121.610 -1.466 RESID 76 (D): HA 4.413 4.413 4.516 -0.103 RESID 76 (D): CA 54.930 54.930 55.984 -1.054 RESID 76 (D): CB 38.580 38.580 40.879 -2.299 RESID 76 (D): H 7.915 7.915 7.923 -0.008 RESID 77 (G): N 117.810 117.810 114.503 3.307 RESID 77 (G): CA 42.848 42.848 45.755 -2.907 RESID 77 (G): H 8.680 8.680 8.660 0.020 RESID 78 (A): N 123.748 123.748 121.664 2.084 RESID 78 (A): HA 4.327 4.327 4.246 0.081 RESID 78 (A): CA 48.968 48.968 51.378 -2.410 RESID 78 (A): CB 17.479 17.479 19.331 -1.852 RESID 78 (A): H 7.918 7.918 7.598 0.320 RESID 79 (V): N 118.622 118.622 117.469 1.153 RESID 79 (V): HA 4.640 4.640 3.899 0.741 RESID 79 (V): CB 29.622 29.622 31.569 -1.947 RESID 79 (V): H 8.091 8.091 7.843 0.248 RESID 80 (L): N 129.451 129.451 124.363 5.088 RESID 80 (L): HA 4.545 4.545 4.172 0.373 RESID 80 (L): CA 51.948 51.948 56.874 -4.926 RESID 80 (L): CB 42.680 42.680 41.953 0.727 RESID 80 (L): H 8.875 8.875 8.523 0.352 RESID 81 (D): N 129.610 129.610 117.730 11.880 RESID 81 (D): HA 4.233 4.233 4.744 -0.511 RESID 81 (D): CA 52.275 52.275 54.445 -2.170 RESID 81 (D): CB 37.258 37.258 42.022 -4.764 RESID 81 (D): H 9.445 9.445 7.826 1.619 RESID 82 (G): N 100.657 100.657 106.824 -6.167 RESID 82 (G): CA 42.885 42.885 45.290 -2.405 RESID 82 (G): H 8.008 8.008 8.267 -0.259 RESID 83 (R): N 120.179 120.179 119.160 1.019 RESID 83 (R): HA 4.546 4.546 4.456 0.090 RESID 83 (R): CA 50.948 50.948 55.516 -4.568 RESID 83 (R): CB 30.568 30.568 31.705 -1.137 RESID 83 (R): H 7.499 7.499 7.949 -0.450 RESID 84 (E): N 121.274 121.274 119.393 1.881 RESID 84 (E): HA 4.319 4.319 4.362 -0.043 RESID 84 (E): CA 53.017 53.017 56.158 -3.141 RESID 84 (E): CB 27.189 27.189 30.145 -2.956 RESID 84 (E): H 8.369 8.369 8.165 0.204 RESID 85 (L): N 128.104 128.104 122.823 5.281 RESID 85 (L): HA 4.550 4.550 4.108 0.442 RESID 85 (L): CA 51.786 51.786 56.484 -4.698 RESID 85 (L): CB 40.888 40.888 42.463 -1.575 RESID 85 (L): H 9.356 9.356 8.498 0.858 RESID 86 (R): N 121.349 121.349 120.597 0.752 RESID 86 (R): HA 5.154 5.154 5.056 0.098 RESID 86 (R): CA 51.649 51.649 53.884 -2.235 RESID 86 (R): CB 29.575 29.575 33.450 -3.875 RESID 86 (R): H 7.677 7.677 8.088 -0.411 RESID 87 (V): N 126.888 126.888 123.418 3.470 RESID 87 (V): HA 5.141 5.141 4.709 0.432 RESID 87 (V): CA 58.525 58.525 60.882 -2.357 RESID 87 (V): CB 31.933 31.933 35.415 -3.482 RESID 87 (V): H 9.435 9.435 9.027 0.408 RESID 88 (Q): N 122.184 122.184 119.711 2.473 RESID 88 (Q): HA 4.935 4.935 4.727 0.208 RESID 88 (Q): CA 50.990 50.990 53.470 -2.480 RESID 88 (Q): CB 31.360 31.360 31.610 -0.250 RESID 88 (Q): H 8.520 8.520 8.746 -0.226 RESID 89 (M): N 122.187 122.187 120.087 2.100 RESID 89 (M): HA 4.660 4.660 4.365 0.295 RESID 89 (M): CB 29.398 29.398 32.567 -3.169 RESID 89 (M): H 8.699 8.699 9.139 -0.440 RESID 90 (A): N 127.406 127.406 124.436 2.970 RESID 90 (A): HA 4.449 4.449 4.247 0.202 RESID 90 (A): CA 49.582 49.582 52.965 -3.383 RESID 90 (A): CB 17.798 17.798 19.425 -1.627 RESID 90 (A): H 8.592 8.592 8.844 -0.252 RESID 91 (R): N 119.981 119.981 111.982 7.999 RESID 91 (R): HA 4.319 4.319 3.783 0.536 RESID 91 (R): CA 53.218 53.218 56.931 -3.713 RESID 91 (R): CB 28.634 28.634 27.227 1.407 RESID 91 (R): H 8.299 8.299 8.380 -0.081 RESID 92 (Y): N 121.757 121.757 116.575 5.182 RESID 92 (Y): HA 4.466 4.466 4.733 -0.267 RESID 92 (Y): CA 55.090 55.090 56.512 -1.422 RESID 92 (Y): CB 36.470 36.470 41.834 -5.364 RESID 92 (Y): H 8.182 8.182 7.645 0.537 RESID 93 (G): N 110.707 110.707 106.905 3.802 RESID 93 (G): CA 42.342 42.342 45.223 -2.881 RESID 93 (G): H 7.969 7.969 8.781 -0.812 RESID 94 (R): N 121.504 121.504 121.282 0.222 RESID 94 (R): HA 4.465 4.465 4.482 -0.017 RESID 94 (R): CA 51.049 51.049 53.794 -2.745 RESID 94 (R): H 7.930 7.930 8.177 -0.247 RESID 97 (D): N 120.004 120.004 115.305 4.699 RESID 97 (D): H 8.289 8.289 8.059 0.230 RESID 98 (S): N 115.594 115.594 113.154 2.440 RESID 98 (S): HA 4.348 4.348 4.776 -0.428 RESID 98 (S): CB 61.181 61.181 64.170 -2.989 RESID 98 (S): H 8.128 8.128 8.182 -0.054 RESID 99 (H): CB 27.069 27.069 32.027 -4.958 RESID 99 (H): H 8.290 8.290 8.847 -0.557 RESID 100 (H): N 120.371 120.371 115.186 5.185 RESID 100 (H): CB 27.050 27.050 30.613 -3.563 RESID 100 (H): H 7.251 7.251 8.277 -1.026 N HA C CA CB H RESID 3 (Y): 3.542 -0.118 ----- -2.809 -2.283 -0.107 RESID 4 (G): 4.905 ----- ----- -1.826 ----- 1.423 RESID 5 (R): 2.793 -0.160 ----- -2.289 -4.077 -0.404 RESID 8 (P): ----- -0.136 ----- -2.160 -3.161 ----- RESID 9 (D): 1.013 0.073 ----- ----- -2.208 -0.372 RESID 10 (V): 6.106 0.366 ----- -2.910 -0.594 0.276 RESID 11 (E): 2.824 -0.046 ----- -2.709 -1.977 -0.435 RESID 12 (G): 2.537 ----- ----- -2.188 ----- 0.258 RESID 13 (M): 0.694 -0.298 ----- ----- -6.079 0.265 RESID 14 (T): 2.053 -0.222 ----- -2.654 -4.011 -0.460 RESID 15 (S): 1.908 0.226 ----- -4.760 -1.572 0.629 RESID 16 (L): -2.727 0.589 ----- -3.901 -3.335 1.050 RESID 17 (K): -0.182 -0.485 ----- -1.937 -3.610 0.237 RESID 18 (V): 3.920 0.061 ----- -2.610 -4.907 1.237 RESID 19 (D): 0.291 0.198 ----- -2.619 -2.149 0.341 RESID 20 (N): -3.221 -0.182 ----- -3.106 -3.103 0.096 RESID 21 (L): -7.181 -0.272 ----- -2.349 -4.145 -0.815 RESID 22 (T): -1.366 ----- ----- ----- -1.714 -0.001 RESID 23 (Y): 4.180 0.100 ----- -2.389 -1.558 0.702 RESID 24 (R): -3.918 -0.069 ----- -1.938 -3.758 -0.628 RESID 25 (T): 3.584 -0.106 ----- -2.708 -3.162 -0.694 RESID 26 (S): 9.998 0.602 ----- -5.346 -1.243 0.539 RESID 27 (P): ----- -0.251 ----- -2.172 ----- ----- RESID 28 (D): -2.854 -0.090 ----- -3.426 -1.956 -0.717 RESID 29 (T): 1.443 -0.218 ----- -2.102 -3.262 0.131 RESID 30 (L): -2.001 -0.148 ----- -2.691 -1.816 -0.040 RESID 31 (R): -0.672 -0.472 ----- -0.696 -2.301 0.526 RESID 32 (R): -1.545 -0.269 ----- -1.753 ----- 0.068 RESID 33 (V): -2.307 -0.079 ----- -1.614 -2.707 0.241 RESID 34 (F): -0.399 -0.382 ----- 0.852 -4.889 0.540 RESID 35 (E): -1.763 0.835 ----- -4.149 -2.562 -0.217 RESID 36 (K): -0.369 -0.159 ----- -2.901 -2.253 -1.387 RESID 37 (Y): -3.127 -0.033 ----- -3.641 -2.303 -0.122 RESID 38 (G): -1.102 ----- ----- -3.664 ----- -0.610 RESID 39 (R): -3.343 -0.149 ----- -0.624 -5.172 -0.159 RESID 40 (V): 9.286 0.232 ----- -1.796 -2.724 0.415 RESID 41 (G): 0.223 ----- ----- -2.818 ----- 0.977 RESID 42 (D): -1.343 -0.188 ----- ----- -2.962 -0.689 RESID 43 (V): -1.736 0.313 ----- ----- -1.798 -0.684 RESID 44 (Y): 1.162 0.252 ----- -3.564 -2.181 0.983 RESID 45 (I): 8.853 0.118 ----- -1.434 -3.543 -0.001 RESID 46 (P): ----- -0.669 ----- -2.776 ----- ----- RESID 47 (R): -2.252 0.314 ----- ----- -0.931 -0.076 RESID 48 (D): 3.198 -0.043 ----- -3.500 -1.020 0.331 RESID 49 (R): 5.229 -0.429 ----- ----- -4.496 0.032 RESID 50 (Y): 4.228 -0.360 ----- ----- -2.612 0.703 RESID 51 (T): -2.548 -0.328 ----- -0.721 -2.755 0.313 RESID 52 (K): -2.611 -0.668 ----- 0.057 ----- -0.513 RESID 53 (E): 2.102 -0.444 ----- ----- -3.205 0.344 RESID 54 (S): 3.417 -0.458 ----- -0.156 -2.981 0.235 RESID 55 (R): -1.560 -0.081 ----- ----- -2.195 -0.783 RESID 56 (G): ----- ----- ----- -1.808 ----- 0.347 RESID 57 (F): -1.817 0.624 ----- -3.406 -1.094 -0.290 RESID 58 (A): -5.005 0.747 ----- -3.581 2.123 0.715 RESID 59 (F): -2.534 1.131 ----- -2.860 -2.205 1.024 RESID 60 (V): 1.291 -0.027 ----- -3.009 -1.449 1.277 RESID 61 (R): -0.507 -0.116 ----- -2.077 ----- -0.376 RESID 62 (F): 0.108 0.144 ----- -0.597 -2.872 0.591 RESID 63 (H): 0.527 -0.308 ----- ----- -3.063 -0.091 RESID 64 (D): -0.280 0.113 ----- -2.939 -1.009 1.203 RESID 65 (K): 1.487 -0.293 ----- -1.702 -1.960 -0.095 RESID 66 (R): -0.235 -0.347 ----- -2.577 -2.817 -0.296 RESID 67 (D): 0.331 -0.455 ----- -2.954 -2.505 -0.817 RESID 68 (A): -3.385 -0.827 ----- -3.181 -2.943 -1.171 RESID 69 (E): -2.425 -0.239 ----- -2.785 -3.055 -0.356 RESID 70 (D): 1.334 -0.133 ----- ----- -2.941 0.310 RESID 71 (A): 0.405 0.196 ----- -2.690 -1.212 0.733 RESID 72 (M): 0.087 -0.438 ----- -1.562 -2.540 0.159 RESID 73 (D): -2.860 -0.136 ----- -1.853 -2.484 -0.343 RESID 74 (A): 0.189 -0.317 ----- -0.865 -2.750 0.041 RESID 75 (M): -2.769 0.220 ----- -3.773 ----- 0.671 RESID 76 (D): -1.466 -0.103 ----- -1.054 -2.299 -0.008 RESID 77 (G): 3.307 ----- ----- -2.907 ----- 0.020 RESID 78 (A): 2.084 0.081 ----- -2.410 -1.852 0.320 RESID 79 (V): 1.153 0.741 ----- ----- -1.947 0.248 RESID 80 (L): 5.088 0.373 ----- -4.926 0.727 0.352 RESID 81 (D): 11.880 -0.511 ----- -2.170 -4.764 1.619 RESID 82 (G): -6.167 ----- ----- -2.405 ----- -0.259 RESID 83 (R): 1.019 0.090 ----- -4.568 -1.137 -0.450 RESID 84 (E): 1.881 -0.043 ----- -3.141 -2.956 0.204 RESID 85 (L): 5.281 0.442 ----- -4.698 -1.575 0.858 RESID 86 (R): 0.752 0.098 ----- -2.235 -3.875 -0.411 RESID 87 (V): 3.470 0.432 ----- -2.357 -3.482 0.408 RESID 88 (Q): 2.473 0.208 ----- -2.480 -0.250 -0.226 RESID 89 (M): 2.100 0.295 ----- ----- -3.169 -0.440 RESID 90 (A): 2.970 0.202 ----- -3.383 -1.627 -0.252 RESID 91 (R): 7.999 0.536 ----- -3.713 1.407 -0.081 RESID 92 (Y): 5.182 -0.267 ----- -1.422 -5.364 0.537 RESID 93 (G): 3.802 ----- ----- -2.881 ----- -0.812 RESID 94 (R): 0.222 -0.017 ----- -2.745 ----- -0.247 RESID 97 (D): 4.699 ----- ----- ----- ----- 0.230 RESID 98 (S): 2.440 -0.428 ----- ----- -2.989 -0.054 RESID 99 (H): ----- ----- ----- ----- -4.958 -0.557 RESID 100 (H): 5.185 ----- ----- ----- -3.563 -1.026 DATA CS_STAT_INFO N RMS: 3.609 ppm Count: 90 Average Difference: -0.986 +/- 3.491 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 99 Average Difference: 0.027 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.772 ppm Count: 76 Average Difference: 2.529 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 2.923 ppm Count: 79 Average Difference: 2.568 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 92 Average Difference: -0.065 +/- 0.596 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 117.734 -1.494 RESID 2 (S): HA 4.389 4.389 4.721 -0.332 RESID 2 (S): CB 61.141 61.141 63.905 -2.764 RESID 2 (S): H 8.111 8.111 8.348 -0.237 RESID 3 (Y): N 121.776 121.776 116.142 5.634 RESID 3 (Y): HA 4.545 4.545 4.836 -0.291 RESID 3 (Y): CA 55.295 55.295 57.898 -2.603 RESID 3 (Y): CB 36.113 36.113 39.474 -3.361 RESID 3 (Y): H 8.062 8.062 8.158 -0.096 RESID 4 (G): N 110.102 110.102 106.741 3.361 RESID 4 (G): CA 42.578 42.578 45.260 -2.682 RESID 4 (G): H 8.221 8.221 6.572 1.649 RESID 5 (R): N 121.307 121.307 119.312 1.995 RESID 5 (R): HA 4.582 4.582 4.815 -0.233 RESID 5 (R): CA 51.020 51.020 53.073 -2.053 RESID 5 (R): CB 27.731 27.731 33.164 -5.433 RESID 5 (R): H 7.967 7.967 7.841 0.126 RESID 8 (P): HA 4.331 4.331 4.323 0.008 RESID 8 (P): CA 60.519 60.519 64.502 -3.983 RESID 8 (P): CB 29.290 29.290 32.163 -2.873 RESID 9 (D): N 119.234 119.234 113.918 5.316 RESID 9 (D): HA 4.542 4.542 4.653 -0.111 RESID 9 (D): CB 38.419 38.419 42.994 -4.575 RESID 9 (D): H 8.260 8.260 8.003 0.257 RESID 10 (V): N 119.005 119.005 114.275 4.730 RESID 10 (V): HA 4.031 4.031 3.697 0.334 RESID 10 (V): CA 60.068 60.068 63.368 -3.300 RESID 10 (V): CB 29.848 29.848 30.716 -0.868 RESID 10 (V): H 7.903 7.903 7.855 0.048 RESID 11 (E): N 122.556 122.556 119.861 2.695 RESID 11 (E): HA 4.132 4.132 4.162 -0.030 RESID 11 (E): CA 54.758 54.758 57.655 -2.897 RESID 11 (E): CB 27.210 27.210 28.940 -1.730 RESID 11 (E): H 8.304 8.304 8.694 -0.390 RESID 12 (G): N 108.250 108.250 105.013 3.237 RESID 12 (G): CA 42.772 42.772 45.087 -2.315 RESID 12 (G): H 8.187 8.187 8.044 0.143 RESID 13 (M): N 118.678 118.678 118.618 0.060 RESID 13 (M): HA 4.606 4.606 4.818 -0.212 RESID 13 (M): CB 30.713 30.713 36.054 -5.341 RESID 13 (M): H 7.798 7.798 7.384 0.414 RESID 14 (T): N 116.971 116.971 114.650 2.321 RESID 14 (T): HA 4.469 4.469 4.643 -0.174 RESID 14 (T): CA 60.072 60.072 62.731 -2.659 RESID 14 (T): CB 67.533 67.533 71.556 -4.023 RESID 14 (T): H 8.693 8.693 9.161 -0.468 RESID 15 (S): N 121.549 121.549 119.600 1.949 RESID 15 (S): HA 5.369 5.369 5.142 0.227 RESID 15 (S): CA 55.530 55.530 60.098 -4.568 RESID 15 (S): CB 62.465 62.465 64.082 -1.617 RESID 15 (S): H 8.813 8.813 8.185 0.628 RESID 16 (L): N 122.760 122.760 125.208 -2.448 RESID 16 (L): HA 5.115 5.115 4.435 0.680 RESID 16 (L): CA 50.197 50.197 53.976 -3.779 RESID 16 (L): CB 41.621 41.621 44.742 -3.121 RESID 16 (L): H 9.287 9.287 8.312 0.975 RESID 17 (K): N 123.384 123.384 123.270 0.114 RESID 17 (K): HA 4.794 4.794 5.318 -0.524 RESID 17 (K): CA 52.581 52.581 54.404 -1.823 RESID 17 (K): CB 32.253 32.253 35.959 -3.707 RESID 17 (K): H 9.240 9.240 8.850 0.390 RESID 18 (V): N 129.496 129.496 125.154 4.342 RESID 18 (V): HA 4.765 4.765 4.778 -0.013 RESID 18 (V): CA 58.230 58.230 60.706 -2.476 RESID 18 (V): CB 30.753 30.753 35.617 -4.864 RESID 18 (V): H 9.194 9.194 7.941 1.253 RESID 19 (D): N 126.148 126.148 123.444 2.704 RESID 19 (D): HA 5.298 5.298 5.037 0.261 RESID 19 (D): CA 50.063 50.063 51.516 -1.453 RESID 19 (D): CB 42.733 42.733 44.857 -2.124 RESID 19 (D): H 9.382 9.382 8.802 0.580 RESID 20 (N): N 113.840 113.840 117.567 -3.727 RESID 20 (N): HA 4.458 4.458 4.631 -0.173 RESID 20 (N): CA 51.127 51.127 54.226 -3.099 RESID 20 (N): CB 35.050 35.050 38.086 -3.036 RESID 20 (N): H 8.736 8.736 8.725 0.011 RESID 21 (L): N 115.267 115.267 122.435 -7.168 RESID 21 (L): HA 4.389 4.389 4.714 -0.325 RESID 21 (L): CA 51.169 51.169 53.533 -2.364 RESID 21 (L): CB 41.175 41.175 45.723 -4.548 RESID 21 (L): H 7.661 7.661 8.665 -1.004 RESID 22 (T): N 111.721 111.721 113.330 -1.609 RESID 22 (T): CB 68.066 68.066 69.727 -1.661 RESID 22 (T): H 8.377 8.377 8.284 0.093 RESID 23 (Y): N 122.454 122.454 116.176 6.278 RESID 23 (Y): HA 4.308 4.308 4.237 0.071 RESID 23 (Y): CA 56.577 56.577 59.044 -2.467 RESID 23 (Y): CB 34.393 34.393 36.213 -1.820 RESID 23 (Y): H 8.601 8.601 8.072 0.529 RESID 24 (R): N 114.958 114.958 118.284 -3.326 RESID 24 (R): HA 4.214 4.214 4.214 -0.000 RESID 24 (R): CA 53.271 53.271 55.324 -2.053 RESID 24 (R): CB 27.388 27.388 31.125 -3.737 RESID 24 (R): H 7.366 7.366 7.753 -0.387 RESID 25 (T): N 119.016 119.016 114.736 4.280 RESID 25 (T): HA 4.037 4.037 4.118 -0.081 RESID 25 (T): CA 62.031 62.031 64.628 -2.597 RESID 25 (T): CB 65.705 65.705 69.063 -3.358 RESID 25 (T): H 7.356 7.356 8.220 -0.864 RESID 26 (S): N 124.554 124.554 112.748 11.806 RESID 26 (S): HA 4.834 4.834 4.216 0.618 RESID 26 (S): CA 52.978 52.978 58.221 -5.244 RESID 26 (S): CB 61.637 61.637 63.168 -1.531 RESID 26 (S): H 8.404 8.404 8.008 0.396 RESID 27 (P): HA 4.041 4.041 4.304 -0.263 RESID 27 (P): CA 63.077 63.077 65.463 -2.386 RESID 28 (D): N 115.821 115.821 117.067 -1.246 RESID 28 (D): HA 4.373 4.373 4.482 -0.109 RESID 28 (D): CA 54.581 54.581 57.660 -3.079 RESID 28 (D): CB 38.215 38.215 40.747 -2.532 RESID 28 (D): H 8.022 8.022 8.569 -0.547 RESID 29 (T): N 118.403 118.403 116.071 2.332 RESID 29 (T): HA 3.898 3.898 4.091 -0.193 RESID 29 (T): CA 63.704 63.704 66.307 -2.603 RESID 29 (T): CB 65.555 65.555 68.672 -3.117 RESID 29 (T): H 7.791 7.791 7.699 0.092 RESID 30 (L): N 119.247 119.247 121.541 -2.294 RESID 30 (L): HA 4.038 4.038 4.188 -0.150 RESID 30 (L): CA 55.100 55.100 57.859 -2.759 RESID 30 (L): CB 39.802 39.802 41.635 -1.833 RESID 30 (L): H 7.607 7.607 7.713 -0.106 RESID 31 (R): N 118.798 118.798 119.240 -0.442 RESID 31 (R): HA 3.640 3.640 4.105 -0.465 RESID 31 (R): CA 58.315 58.315 59.005 -0.691 RESID 31 (R): CB 27.554 27.554 29.868 -2.314 RESID 31 (R): H 8.547 8.547 8.124 0.423 RESID 32 (R): N 116.038 116.038 117.498 -1.460 RESID 32 (R): HA 4.062 4.062 4.326 -0.264 RESID 32 (R): CA 56.686 56.686 58.436 -1.750 RESID 32 (R): H 7.732 7.732 7.737 -0.005 RESID 33 (V): N 115.825 115.825 118.122 -2.297 RESID 33 (V): HA 3.844 3.844 3.932 -0.088 RESID 33 (V): CA 62.730 62.730 64.336 -1.606 RESID 33 (V): CB 29.490 29.490 32.494 -3.004 RESID 33 (V): H 7.837 7.837 7.549 0.288 RESID 34 (F): N 116.175 116.175 116.699 -0.524 RESID 34 (F): HA 4.497 4.497 4.906 -0.409 RESID 34 (F): CA 60.254 60.254 59.540 0.714 RESID 34 (F): CB 36.260 36.260 41.237 -4.977 RESID 34 (F): H 8.194 8.194 7.730 0.464 RESID 35 (E): N 119.377 119.377 121.196 -1.819 RESID 35 (E): HA 5.049 5.049 4.224 0.825 RESID 35 (E): CA 54.911 54.911 58.996 -4.085 RESID 35 (E): CB 26.222 26.222 28.819 -2.597 RESID 35 (E): H 8.669 8.669 8.885 -0.216 RESID 36 (K): N 118.371 118.371 118.735 -0.364 RESID 36 (K): HA 3.872 3.872 4.030 -0.158 RESID 36 (K): CA 55.479 55.479 58.379 -2.900 RESID 36 (K): CB 29.220 29.220 31.484 -2.264 RESID 36 (K): H 6.866 6.866 8.249 -1.383 RESID 37 (Y): N 115.053 115.053 118.139 -3.086 RESID 37 (Y): HA 4.313 4.313 4.360 -0.047 RESID 37 (Y): CA 56.131 56.131 59.728 -3.597 RESID 37 (Y): CB 36.762 36.762 39.089 -2.326 RESID 37 (Y): H 7.637 7.637 7.754 -0.117 RESID 38 (G): N 104.732 104.732 105.890 -1.158 RESID 38 (G): CA 41.693 41.693 45.372 -3.679 RESID 38 (G): H 7.353 7.353 7.972 -0.619 RESID 39 (R): N 115.823 115.823 119.165 -3.342 RESID 39 (R): HA 4.326 4.326 4.471 -0.145 RESID 39 (R): CA 54.564 54.564 55.177 -0.613 RESID 39 (R): CB 27.851 27.851 33.023 -5.172 RESID 39 (R): H 7.975 7.975 8.126 -0.151 RESID 40 (V): N 129.287 129.287 120.025 9.262 RESID 40 (V): HA 3.691 3.691 3.441 0.250 RESID 40 (V): CA 59.277 59.277 60.998 -1.721 RESID 40 (V): CB 30.718 30.718 33.585 -2.867 RESID 40 (V): H 8.826 8.826 8.409 0.417 RESID 41 (G): N 115.247 115.247 114.963 0.284 RESID 41 (G): CA 43.210 43.210 46.048 -2.838 RESID 41 (G): H 9.023 9.023 8.062 0.961 RESID 42 (D): N 117.313 117.313 118.636 -1.323 RESID 42 (D): HA 4.647 4.647 4.834 -0.187 RESID 42 (D): CB 41.581 41.581 44.552 -2.971 RESID 42 (D): H 7.375 7.375 8.066 -0.691 RESID 43 (V): N 121.209 121.209 123.041 -1.832 RESID 43 (V): HA 4.643 4.643 4.338 0.305 RESID 43 (V): CB 32.042 32.042 33.868 -1.826 RESID 43 (V): H 7.799 7.799 8.499 -0.700 RESID 44 (Y): N 127.478 127.478 126.394 1.084 RESID 44 (Y): HA 5.054 5.054 4.816 0.238 RESID 44 (Y): CA 52.893 52.893 56.492 -3.599 RESID 44 (Y): CB 38.774 38.774 41.040 -2.266 RESID 44 (Y): H 9.056 9.056 8.078 0.978 RESID 45 (I): N 128.848 128.848 120.059 8.789 RESID 45 (I): HA 4.397 4.397 4.314 0.083 RESID 45 (I): CA 55.655 55.655 57.119 -1.464 RESID 45 (I): CB 36.370 36.370 39.953 -3.583 RESID 45 (I): H 8.484 8.484 8.510 -0.026 RESID 46 (P): HA 4.059 4.059 4.638 -0.579 RESID 46 (P): CA 59.761 59.761 62.256 -2.495 RESID 47 (R): N 119.796 119.796 120.378 -0.582 RESID 47 (R): HA 4.436 4.436 4.029 0.407 RESID 47 (R): CB 29.974 29.974 30.321 -0.347 RESID 47 (R): H 8.131 8.131 7.797 0.334 RESID 48 (D): N 122.427 122.427 119.006 3.421 RESID 48 (D): HA 4.437 4.437 4.367 0.070 RESID 48 (D): CA 51.648 51.648 56.471 -4.822 RESID 48 (D): CB 40.354 40.354 41.121 -0.767 RESID 48 (D): H 8.511 8.511 8.144 0.367 RESID 49 (R): N 124.150 124.150 114.120 10.030 RESID 49 (R): HA 3.999 3.999 4.017 -0.018 RESID 49 (R): CB 27.658 27.658 29.137 -1.479 RESID 49 (R): H 8.546 8.546 8.593 -0.047 RESID 50 (Y): N 118.236 118.236 113.341 4.895 RESID 50 (Y): HA 4.653 4.653 4.809 -0.156 RESID 50 (Y): CB 35.932 35.932 38.644 -2.712 RESID 50 (Y): H 8.376 8.376 7.750 0.626 RESID 51 (T): N 111.445 111.445 112.089 -0.644 RESID 51 (T): HA 4.306 4.306 4.488 -0.182 RESID 51 (T): CA 59.280 59.280 60.546 -1.266 RESID 51 (T): CB 67.748 67.748 71.739 -3.991 RESID 51 (T): H 8.790 8.790 7.605 1.185 RESID 52 (K): N 115.778 115.778 121.053 -5.275 RESID 52 (K): HA 3.986 3.986 4.627 -0.641 RESID 52 (K): CA 55.190 55.190 55.135 0.055 RESID 52 (K): H 7.947 7.947 8.531 -0.584 RESID 53 (E): N 118.931 118.931 116.570 2.361 RESID 53 (E): HA 4.322 4.322 4.837 -0.515 RESID 53 (E): CB 28.361 28.361 32.577 -4.216 RESID 53 (E): H 7.881 7.881 7.557 0.324 RESID 54 (S): N 116.268 116.268 113.877 2.391 RESID 54 (S): HA 4.324 4.324 4.852 -0.528 RESID 54 (S): CA 55.543 55.543 56.275 -0.732 RESID 54 (S): CB 61.291 61.291 66.231 -4.940 RESID 54 (S): H 8.472 8.472 8.457 0.015 RESID 55 (R): N 121.084 121.084 119.292 1.792 RESID 55 (R): HA 4.333 4.333 4.422 -0.089 RESID 55 (R): CB 28.239 28.239 30.070 -1.831 RESID 55 (R): H 8.121 8.121 8.614 -0.493 RESID 56 (G): CA 43.195 43.195 44.962 -1.767 RESID 56 (G): H 8.334 8.334 7.957 0.377 RESID 57 (F): N 113.361 113.361 114.071 -0.710 RESID 57 (F): HA 5.663 5.663 4.954 0.709 RESID 57 (F): CA 51.884 51.884 54.682 -2.798 RESID 57 (F): CB 39.460 39.460 40.627 -1.167 RESID 57 (F): H 6.980 6.980 7.422 -0.442 RESID 58 (A): N 118.350 118.350 123.002 -4.652 RESID 58 (A): HA 4.816 4.816 4.596 0.220 RESID 58 (A): CA 47.169 47.169 50.582 -3.413 RESID 58 (A): CB 23.281 23.281 21.377 1.904 RESID 58 (A): H 8.854 8.854 8.112 0.742 RESID 59 (F): N 116.210 116.210 118.816 -2.606 RESID 59 (F): HA 5.791 5.791 4.664 1.127 RESID 59 (F): CA 53.739 53.739 56.791 -3.052 RESID 59 (F): CB 38.926 38.926 41.003 -2.077 RESID 59 (F): H 9.011 9.011 8.001 1.010 RESID 60 (V): N 123.082 123.082 121.861 1.221 RESID 60 (V): HA 4.347 4.347 4.420 -0.073 RESID 60 (V): CA 58.696 58.696 61.855 -3.159 RESID 60 (V): CB 31.593 31.593 32.667 -1.074 RESID 60 (V): H 8.878 8.878 7.606 1.272 RESID 61 (R): N 125.689 125.689 127.051 -1.362 RESID 61 (R): HA 5.232 5.232 5.247 -0.015 RESID 61 (R): CA 52.185 52.185 54.337 -2.152 RESID 61 (R): H 8.649 8.649 9.011 -0.362 RESID 62 (F): N 123.552 123.552 123.943 -0.391 RESID 62 (F): HA 4.829 4.829 4.706 0.123 RESID 62 (F): CA 54.999 54.999 55.380 -0.381 RESID 62 (F): CB 39.483 39.483 41.440 -1.957 RESID 62 (F): H 9.152 9.152 8.548 0.604 RESID 63 (H): N 119.487 119.487 119.013 0.474 RESID 63 (H): HA 4.401 4.401 4.646 -0.245 RESID 63 (H): CB 27.417 27.417 30.301 -2.884 RESID 63 (H): H 7.904 7.904 8.073 -0.169 RESID 64 (D): N 119.624 119.624 119.819 -0.195 RESID 64 (D): HA 5.032 5.032 4.915 0.117 RESID 64 (D): CA 50.238 50.238 53.286 -3.048 RESID 64 (D): CB 41.570 41.570 42.719 -1.149 RESID 64 (D): H 9.103 9.103 7.896 1.207 RESID 65 (K): N 127.479 127.479 125.773 1.706 RESID 65 (K): HA 3.860 3.860 4.166 -0.306 RESID 65 (K): CA 57.124 57.124 58.794 -1.670 RESID 65 (K): CB 30.285 30.285 32.300 -2.015 RESID 65 (K): H 8.743 8.743 8.835 -0.092 RESID 66 (R): N 118.795 118.795 119.049 -0.254 RESID 66 (R): HA 4.063 4.063 4.449 -0.386 RESID 66 (R): CA 56.060 56.060 58.222 -2.162 RESID 66 (R): CB 26.773 26.773 29.518 -2.745 RESID 66 (R): H 8.604 8.604 8.951 -0.347 RESID 67 (D): N 119.686 119.686 119.245 0.441 RESID 67 (D): HA 4.202 4.202 4.643 -0.441 RESID 67 (D): CA 54.218 54.218 57.307 -3.089 RESID 67 (D): CB 38.074 38.074 40.537 -2.463 RESID 67 (D): H 7.105 7.105 7.933 -0.828 RESID 68 (A): N 119.709 119.709 122.894 -3.185 RESID 68 (A): HA 2.826 2.826 3.699 -0.873 RESID 68 (A): CA 51.679 51.679 54.801 -3.122 RESID 68 (A): CB 15.590 15.590 18.524 -2.934 RESID 68 (A): H 6.848 6.848 7.948 -1.100 RESID 69 (E): N 117.431 117.431 119.903 -2.472 RESID 69 (E): HA 3.655 3.655 3.868 -0.213 RESID 69 (E): CA 57.169 57.169 60.130 -2.961 RESID 69 (E): CB 26.500 26.500 29.606 -3.106 RESID 69 (E): H 8.008 8.008 8.249 -0.241 RESID 70 (D): N 120.512 120.512 118.703 1.809 RESID 70 (D): HA 4.266 4.266 4.405 -0.139 RESID 70 (D): CB 37.517 37.517 40.560 -3.043 RESID 70 (D): H 8.022 8.022 7.650 0.372 RESID 71 (A): N 122.325 122.325 121.674 0.651 RESID 71 (A): HA 2.785 2.785 2.601 0.184 RESID 71 (A): CA 51.734 51.734 54.410 -2.676 RESID 71 (A): CB 17.148 17.148 18.501 -1.353 RESID 71 (A): H 8.109 8.109 7.361 0.748 RESID 72 (M): N 118.595 118.595 118.353 0.242 RESID 72 (M): HA 3.657 3.657 4.084 -0.427 RESID 72 (M): CA 57.163 57.163 58.673 -1.510 RESID 72 (M): CB 30.248 30.248 32.786 -2.538 RESID 72 (M): H 8.293 8.293 8.117 0.176 RESID 73 (D): N 117.126 117.126 119.237 -2.111 RESID 73 (D): HA 4.324 4.324 4.752 -0.428 RESID 73 (D): CA 54.048 54.048 55.637 -1.589 RESID 73 (D): CB 38.348 38.348 40.968 -2.620 RESID 73 (D): H 7.784 7.784 8.067 -0.283 RESID 74 (A): N 117.971 117.971 118.176 -0.205 RESID 74 (A): HA 4.111 4.111 4.739 -0.628 RESID 74 (A): CA 51.374 51.374 51.933 -0.559 RESID 74 (A): CB 17.653 17.653 20.454 -2.801 RESID 74 (A): H 7.366 7.366 7.457 -0.091 RESID 75 (M): N 112.248 112.248 114.791 -2.543 RESID 75 (M): HA 4.756 4.756 4.550 0.206 RESID 75 (M): CA 50.696 50.696 54.489 -3.793 RESID 75 (M): H 8.077 8.077 7.424 0.653 RESID 76 (D): N 120.144 120.144 121.367 -1.223 RESID 76 (D): HA 4.413 4.413 4.414 -0.001 RESID 76 (D): CA 54.930 54.930 55.573 -0.643 RESID 76 (D): CB 38.580 38.580 40.947 -2.367 RESID 76 (D): H 7.915 7.915 7.965 -0.050 RESID 77 (G): N 117.810 117.810 114.962 2.848 RESID 77 (G): CA 42.848 42.848 45.812 -2.964 RESID 77 (G): H 8.680 8.680 8.813 -0.133 RESID 78 (A): N 123.748 123.748 121.642 2.106 RESID 78 (A): HA 4.327 4.327 4.290 0.037 RESID 78 (A): CA 48.968 48.968 51.333 -2.365 RESID 78 (A): CB 17.479 17.479 19.338 -1.859 RESID 78 (A): H 7.918 7.918 7.586 0.332 RESID 79 (V): N 118.622 118.622 117.570 1.052 RESID 79 (V): HA 4.640 4.640 3.834 0.806 RESID 79 (V): CB 29.622 29.622 31.572 -1.950 RESID 79 (V): H 8.091 8.091 7.812 0.279 RESID 80 (L): N 129.451 129.451 124.588 4.863 RESID 80 (L): HA 4.545 4.545 4.178 0.367 RESID 80 (L): CA 51.948 51.948 56.891 -4.943 RESID 80 (L): CB 42.680 42.680 41.991 0.689 RESID 80 (L): H 8.875 8.875 8.528 0.347 RESID 81 (D): N 129.610 129.610 117.796 11.814 RESID 81 (D): HA 4.233 4.233 4.743 -0.510 RESID 81 (D): CA 52.275 52.275 54.452 -2.177 RESID 81 (D): CB 37.258 37.258 42.032 -4.774 RESID 81 (D): H 9.445 9.445 7.835 1.610 RESID 82 (G): N 100.657 100.657 106.809 -6.152 RESID 82 (G): CA 42.885 42.885 45.269 -2.384 RESID 82 (G): H 8.008 8.008 8.256 -0.248 RESID 83 (R): N 120.179 120.179 118.437 1.742 RESID 83 (R): HA 4.546 4.546 4.649 -0.103 RESID 83 (R): CA 50.948 50.948 56.039 -5.091 RESID 83 (R): CB 30.568 30.568 31.727 -1.159 RESID 83 (R): H 7.499 7.499 8.220 -0.721 RESID 84 (E): N 121.274 121.274 119.306 1.968 RESID 84 (E): HA 4.319 4.319 4.229 0.090 RESID 84 (E): CA 53.017 53.017 56.310 -3.293 RESID 84 (E): CB 27.189 27.189 29.802 -2.613 RESID 84 (E): H 8.369 8.369 8.118 0.251 RESID 85 (L): N 128.104 128.104 122.801 5.303 RESID 85 (L): HA 4.550 4.550 4.070 0.480 RESID 85 (L): CA 51.786 51.786 56.371 -4.585 RESID 85 (L): CB 40.888 40.888 42.483 -1.595 RESID 85 (L): H 9.356 9.356 8.482 0.874 RESID 86 (R): N 121.349 121.349 120.983 0.366 RESID 86 (R): HA 5.154 5.154 5.081 0.073 RESID 86 (R): CA 51.649 51.649 53.691 -2.042 RESID 86 (R): CB 29.575 29.575 33.225 -3.650 RESID 86 (R): H 7.677 7.677 8.118 -0.441 RESID 87 (V): N 126.888 126.888 123.308 3.580 RESID 87 (V): HA 5.141 5.141 4.714 0.427 RESID 87 (V): CA 58.525 58.525 60.888 -2.363 RESID 87 (V): CB 31.933 31.933 35.218 -3.285 RESID 87 (V): H 9.435 9.435 9.112 0.323 RESID 88 (Q): N 122.184 122.184 120.323 1.861 RESID 88 (Q): HA 4.935 4.935 4.713 0.222 RESID 88 (Q): CA 50.990 50.990 53.327 -2.337 RESID 88 (Q): CB 31.360 31.360 31.655 -0.295 RESID 88 (Q): H 8.520 8.520 8.801 -0.281 RESID 89 (M): N 122.187 122.187 120.255 1.932 RESID 89 (M): HA 4.660 4.660 4.281 0.379 RESID 89 (M): CB 29.398 29.398 31.971 -2.573 RESID 89 (M): H 8.699 8.699 8.957 -0.258 RESID 90 (A): N 127.406 127.406 125.974 1.432 RESID 90 (A): HA 4.449 4.449 4.155 0.294 RESID 90 (A): CA 49.582 49.582 52.040 -2.458 RESID 90 (A): CB 17.798 17.798 19.958 -2.160 RESID 90 (A): H 8.592 8.592 8.704 -0.112 RESID 91 (R): N 119.981 119.981 114.013 5.968 RESID 91 (R): HA 4.319 4.319 3.805 0.514 RESID 91 (R): CA 53.218 53.218 57.367 -4.149 RESID 91 (R): CB 28.634 28.634 28.187 0.447 RESID 91 (R): H 8.299 8.299 8.248 0.051 RESID 92 (Y): N 121.757 121.757 116.544 5.213 RESID 92 (Y): HA 4.466 4.466 4.726 -0.260 RESID 92 (Y): CA 55.090 55.090 56.015 -0.925 RESID 92 (Y): CB 36.470 36.470 41.014 -4.544 RESID 92 (Y): H 8.182 8.182 7.420 0.762 RESID 93 (G): N 110.707 110.707 107.217 3.490 RESID 93 (G): CA 42.342 42.342 45.499 -3.157 RESID 93 (G): H 7.969 7.969 8.649 -0.680 RESID 94 (R): N 121.504 121.504 121.485 0.019 RESID 94 (R): HA 4.465 4.465 4.784 -0.319 RESID 94 (R): CA 51.049 51.049 54.132 -3.083 RESID 94 (R): H 7.930 7.930 7.985 -0.055 RESID 97 (D): N 120.004 120.004 119.868 0.136 RESID 97 (D): H 8.289 8.289 7.761 0.528 RESID 98 (S): N 115.594 115.594 114.936 0.658 RESID 98 (S): HA 4.348 4.348 4.360 -0.012 RESID 98 (S): CB 61.181 61.181 63.511 -2.330 RESID 98 (S): H 8.128 8.128 8.471 -0.343 RESID 99 (H): CB 27.069 27.069 30.880 -3.811 RESID 99 (H): H 8.290 8.290 7.173 1.117 RESID 100 (H): N 120.371 120.371 116.155 4.216 RESID 100 (H): CB 27.050 27.050 31.811 -4.761 RESID 100 (H): H 7.251 7.251 8.244 -0.993 N HA C CA CB H RESID 3 (Y): 5.634 -0.291 ----- -2.603 -3.361 -0.096 RESID 4 (G): 3.361 ----- ----- -2.682 ----- 1.649 RESID 5 (R): 1.995 -0.233 ----- -2.053 -5.433 0.126 RESID 8 (P): ----- 0.008 ----- -3.983 -2.873 ----- RESID 9 (D): 5.316 -0.111 ----- ----- -4.575 0.257 RESID 10 (V): 4.730 0.334 ----- -3.300 -0.868 0.048 RESID 11 (E): 2.695 -0.030 ----- -2.897 -1.730 -0.390 RESID 12 (G): 3.237 ----- ----- -2.315 ----- 0.143 RESID 13 (M): 0.060 -0.212 ----- ----- -5.341 0.414 RESID 14 (T): 2.321 -0.174 ----- -2.659 -4.023 -0.468 RESID 15 (S): 1.949 0.227 ----- -4.568 -1.617 0.628 RESID 16 (L): -2.448 0.680 ----- -3.779 -3.121 0.975 RESID 17 (K): 0.114 -0.524 ----- -1.823 -3.707 0.390 RESID 18 (V): 4.342 -0.013 ----- -2.476 -4.864 1.253 RESID 19 (D): 2.704 0.261 ----- -1.453 -2.124 0.580 RESID 20 (N): -3.727 -0.173 ----- -3.099 -3.036 0.011 RESID 21 (L): -7.168 -0.325 ----- -2.364 -4.548 -1.004 RESID 22 (T): -1.609 ----- ----- ----- -1.661 0.093 RESID 23 (Y): 6.278 0.071 ----- -2.467 -1.820 0.529 RESID 24 (R): -3.326 -0.000 ----- -2.053 -3.737 -0.387 RESID 25 (T): 4.280 -0.081 ----- -2.597 -3.358 -0.864 RESID 26 (S): 11.806 0.618 ----- -5.244 -1.531 0.396 RESID 27 (P): ----- -0.263 ----- -2.386 ----- ----- RESID 28 (D): -1.246 -0.109 ----- -3.079 -2.532 -0.547 RESID 29 (T): 2.332 -0.193 ----- -2.603 -3.117 0.092 RESID 30 (L): -2.294 -0.150 ----- -2.759 -1.833 -0.106 RESID 31 (R): -0.442 -0.465 ----- -0.691 -2.314 0.423 RESID 32 (R): -1.460 -0.264 ----- -1.750 ----- -0.005 RESID 33 (V): -2.297 -0.088 ----- -1.606 -3.004 0.288 RESID 34 (F): -0.524 -0.409 ----- 0.714 -4.977 0.464 RESID 35 (E): -1.819 0.825 ----- -4.085 -2.597 -0.216 RESID 36 (K): -0.364 -0.158 ----- -2.900 -2.264 -1.383 RESID 37 (Y): -3.086 -0.047 ----- -3.597 -2.326 -0.117 RESID 38 (G): -1.158 ----- ----- -3.679 ----- -0.619 RESID 39 (R): -3.342 -0.145 ----- -0.613 -5.172 -0.151 RESID 40 (V): 9.262 0.250 ----- -1.721 -2.867 0.417 RESID 41 (G): 0.284 ----- ----- -2.838 ----- 0.961 RESID 42 (D): -1.323 -0.187 ----- ----- -2.971 -0.691 RESID 43 (V): -1.832 0.305 ----- ----- -1.826 -0.700 RESID 44 (Y): 1.084 0.238 ----- -3.599 -2.266 0.978 RESID 45 (I): 8.789 0.083 ----- -1.464 -3.583 -0.026 RESID 46 (P): ----- -0.579 ----- -2.495 ----- ----- RESID 47 (R): -0.582 0.407 ----- ----- -0.347 0.334 RESID 48 (D): 3.421 0.070 ----- -4.822 -0.767 0.367 RESID 49 (R): 10.030 -0.018 ----- ----- -1.479 -0.047 RESID 50 (Y): 4.895 -0.156 ----- ----- -2.712 0.626 RESID 51 (T): -0.644 -0.182 ----- -1.266 -3.991 1.185 RESID 52 (K): -5.275 -0.641 ----- 0.055 ----- -0.584 RESID 53 (E): 2.361 -0.515 ----- ----- -4.216 0.324 RESID 54 (S): 2.391 -0.528 ----- -0.732 -4.940 0.015 RESID 55 (R): 1.792 -0.089 ----- ----- -1.831 -0.493 RESID 56 (G): ----- ----- ----- -1.767 ----- 0.377 RESID 57 (F): -0.710 0.709 ----- -2.798 -1.167 -0.442 RESID 58 (A): -4.652 0.220 ----- -3.413 1.904 0.742 RESID 59 (F): -2.606 1.127 ----- -3.052 -2.077 1.010 RESID 60 (V): 1.221 -0.073 ----- -3.159 -1.074 1.272 RESID 61 (R): -1.362 -0.015 ----- -2.152 ----- -0.362 RESID 62 (F): -0.391 0.123 ----- -0.381 -1.957 0.604 RESID 63 (H): 0.474 -0.245 ----- ----- -2.884 -0.169 RESID 64 (D): -0.195 0.117 ----- -3.048 -1.149 1.207 RESID 65 (K): 1.706 -0.306 ----- -1.670 -2.015 -0.092 RESID 66 (R): -0.254 -0.386 ----- -2.162 -2.745 -0.347 RESID 67 (D): 0.441 -0.441 ----- -3.089 -2.463 -0.828 RESID 68 (A): -3.185 -0.873 ----- -3.122 -2.934 -1.100 RESID 69 (E): -2.472 -0.213 ----- -2.961 -3.106 -0.241 RESID 70 (D): 1.809 -0.139 ----- ----- -3.043 0.372 RESID 71 (A): 0.651 0.184 ----- -2.676 -1.353 0.748 RESID 72 (M): 0.242 -0.427 ----- -1.510 -2.538 0.176 RESID 73 (D): -2.111 -0.428 ----- -1.589 -2.620 -0.283 RESID 74 (A): -0.205 -0.628 ----- -0.559 -2.801 -0.091 RESID 75 (M): -2.543 0.206 ----- -3.793 ----- 0.653 RESID 76 (D): -1.223 -0.001 ----- -0.643 -2.367 -0.050 RESID 77 (G): 2.848 ----- ----- -2.964 ----- -0.133 RESID 78 (A): 2.106 0.037 ----- -2.365 -1.859 0.332 RESID 79 (V): 1.052 0.806 ----- ----- -1.950 0.279 RESID 80 (L): 4.863 0.367 ----- -4.943 0.689 0.347 RESID 81 (D): 11.814 -0.510 ----- -2.177 -4.774 1.610 RESID 82 (G): -6.152 ----- ----- -2.384 ----- -0.248 RESID 83 (R): 1.742 -0.103 ----- -5.091 -1.159 -0.721 RESID 84 (E): 1.968 0.090 ----- -3.293 -2.613 0.251 RESID 85 (L): 5.303 0.480 ----- -4.585 -1.595 0.874 RESID 86 (R): 0.366 0.073 ----- -2.042 -3.650 -0.441 RESID 87 (V): 3.580 0.427 ----- -2.363 -3.285 0.323 RESID 88 (Q): 1.861 0.222 ----- -2.337 -0.295 -0.281 RESID 89 (M): 1.932 0.379 ----- ----- -2.573 -0.258 RESID 90 (A): 1.432 0.294 ----- -2.458 -2.160 -0.112 RESID 91 (R): 5.968 0.514 ----- -4.149 0.447 0.051 RESID 92 (Y): 5.213 -0.260 ----- -0.925 -4.544 0.762 RESID 93 (G): 3.490 ----- ----- -3.157 ----- -0.680 RESID 94 (R): 0.019 -0.319 ----- -3.083 ----- -0.055 RESID 97 (D): 0.136 ----- ----- ----- ----- 0.528 RESID 98 (S): 0.658 -0.012 ----- ----- -2.330 -0.343 RESID 99 (H): ----- ----- ----- ----- -3.811 1.117 RESID 100 (H): 4.216 ----- ----- ----- -4.761 -0.993 DATA CS_STAT_INFO N RMS: 3.746 ppm Count: 90 Average Difference: -1.101 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 99 Average Difference: 0.019 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.816 ppm Count: 76 Average Difference: 2.555 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 2.965 ppm Count: 79 Average Difference: 2.616 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 92 Average Difference: -0.111 +/- 0.614 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 116.242 -0.002 RESID 2 (S): HA 4.389 4.389 4.756 -0.367 RESID 2 (S): CB 61.141 61.141 65.731 -4.590 RESID 2 (S): H 8.111 8.111 8.214 -0.103 RESID 3 (Y): N 121.776 121.776 116.781 4.995 RESID 3 (Y): HA 4.545 4.545 4.830 -0.285 RESID 3 (Y): CA 55.295 55.295 57.593 -2.299 RESID 3 (Y): CB 36.113 36.113 39.622 -3.509 RESID 3 (Y): H 8.062 8.062 8.091 -0.029 RESID 4 (G): N 110.102 110.102 106.914 3.188 RESID 4 (G): CA 42.578 42.578 45.077 -2.499 RESID 4 (G): H 8.221 8.221 7.112 1.109 RESID 5 (R): N 121.307 121.307 119.084 2.223 RESID 5 (R): HA 4.582 4.582 4.939 -0.357 RESID 5 (R): CA 51.020 51.020 52.692 -1.672 RESID 5 (R): CB 27.731 27.731 32.403 -4.672 RESID 5 (R): H 7.967 7.967 7.929 0.038 RESID 8 (P): HA 4.331 4.331 4.466 -0.135 RESID 8 (P): CA 60.519 60.519 62.721 -2.201 RESID 8 (P): CB 29.290 29.290 32.295 -3.005 RESID 9 (D): N 119.234 119.234 117.935 1.299 RESID 9 (D): HA 4.542 4.542 4.453 0.089 RESID 9 (D): CB 38.419 38.419 40.715 -2.296 RESID 9 (D): H 8.260 8.260 8.605 -0.345 RESID 10 (V): N 119.005 119.005 112.783 6.222 RESID 10 (V): HA 4.031 4.031 3.685 0.346 RESID 10 (V): CA 60.068 60.068 63.209 -3.141 RESID 10 (V): CB 29.848 29.848 30.489 -0.641 RESID 10 (V): H 7.903 7.903 7.770 0.133 RESID 11 (E): N 122.556 122.556 118.925 3.631 RESID 11 (E): HA 4.132 4.132 4.209 -0.077 RESID 11 (E): CA 54.758 54.758 57.271 -2.513 RESID 11 (E): CB 27.210 27.210 29.334 -2.124 RESID 11 (E): H 8.304 8.304 8.685 -0.381 RESID 12 (G): N 108.250 108.250 107.722 0.528 RESID 12 (G): CA 42.772 42.772 45.058 -2.286 RESID 12 (G): H 8.187 8.187 7.974 0.213 RESID 13 (M): N 118.678 118.678 117.848 0.830 RESID 13 (M): HA 4.606 4.606 4.944 -0.338 RESID 13 (M): CB 30.713 30.713 36.557 -5.844 RESID 13 (M): H 7.798 7.798 7.476 0.322 RESID 14 (T): N 116.971 116.971 115.201 1.770 RESID 14 (T): HA 4.469 4.469 4.636 -0.167 RESID 14 (T): CA 60.072 60.072 62.623 -2.551 RESID 14 (T): CB 67.533 67.533 71.242 -3.709 RESID 14 (T): H 8.693 8.693 9.221 -0.528 RESID 15 (S): N 121.549 121.549 119.509 2.040 RESID 15 (S): HA 5.369 5.369 5.163 0.206 RESID 15 (S): CA 55.530 55.530 59.813 -4.283 RESID 15 (S): CB 62.465 62.465 64.184 -1.719 RESID 15 (S): H 8.813 8.813 8.111 0.702 RESID 16 (L): N 122.760 122.760 124.941 -2.181 RESID 16 (L): HA 5.115 5.115 4.446 0.669 RESID 16 (L): CA 50.197 50.197 53.767 -3.570 RESID 16 (L): CB 41.621 41.621 44.780 -3.159 RESID 16 (L): H 9.287 9.287 8.260 1.027 RESID 17 (K): N 123.384 123.384 123.526 -0.142 RESID 17 (K): HA 4.794 4.794 5.234 -0.440 RESID 17 (K): CA 52.581 52.581 54.508 -1.927 RESID 17 (K): CB 32.253 32.253 35.733 -3.480 RESID 17 (K): H 9.240 9.240 8.865 0.375 RESID 18 (V): N 129.496 129.496 125.723 3.773 RESID 18 (V): HA 4.765 4.765 4.838 -0.073 RESID 18 (V): CA 58.230 58.230 60.690 -2.459 RESID 18 (V): CB 30.753 30.753 35.481 -4.728 RESID 18 (V): H 9.194 9.194 7.941 1.253 RESID 19 (D): N 126.148 126.148 123.305 2.843 RESID 19 (D): HA 5.298 5.298 5.015 0.283 RESID 19 (D): CA 50.063 50.063 51.662 -1.599 RESID 19 (D): CB 42.733 42.733 44.901 -2.168 RESID 19 (D): H 9.382 9.382 8.862 0.520 RESID 20 (N): N 113.840 113.840 117.675 -3.835 RESID 20 (N): HA 4.458 4.458 4.635 -0.177 RESID 20 (N): CA 51.127 51.127 54.194 -3.067 RESID 20 (N): CB 35.050 35.050 38.036 -2.986 RESID 20 (N): H 8.736 8.736 8.736 -0.000 RESID 21 (L): N 115.267 115.267 122.438 -7.171 RESID 21 (L): HA 4.389 4.389 4.726 -0.337 RESID 21 (L): CA 51.169 51.169 53.476 -2.307 RESID 21 (L): CB 41.175 41.175 45.702 -4.527 RESID 21 (L): H 7.661 7.661 8.721 -1.060 RESID 22 (T): N 111.721 111.721 113.357 -1.636 RESID 22 (T): CB 68.066 68.066 69.881 -1.815 RESID 22 (T): H 8.377 8.377 8.430 -0.053 RESID 23 (Y): N 122.454 122.454 117.354 5.100 RESID 23 (Y): HA 4.308 4.308 4.204 0.104 RESID 23 (Y): CA 56.577 56.577 59.395 -2.817 RESID 23 (Y): CB 34.393 34.393 35.866 -1.473 RESID 23 (Y): H 8.601 8.601 8.176 0.425 RESID 24 (R): N 114.958 114.958 118.623 -3.665 RESID 24 (R): HA 4.214 4.214 4.132 0.082 RESID 24 (R): CA 53.271 53.271 55.511 -2.240 RESID 24 (R): CB 27.388 27.388 31.193 -3.805 RESID 24 (R): H 7.366 7.366 7.731 -0.365 RESID 25 (T): N 119.016 119.016 114.977 4.039 RESID 25 (T): HA 4.037 4.037 4.114 -0.077 RESID 25 (T): CA 62.031 62.031 64.750 -2.719 RESID 25 (T): CB 65.705 65.705 69.018 -3.313 RESID 25 (T): H 7.356 7.356 8.118 -0.762 RESID 26 (S): N 124.554 124.554 113.692 10.862 RESID 26 (S): HA 4.834 4.834 4.204 0.630 RESID 26 (S): CA 52.978 52.978 58.231 -5.253 RESID 26 (S): CB 61.637 61.637 63.278 -1.641 RESID 26 (S): H 8.404 8.404 7.996 0.408 RESID 27 (P): HA 4.041 4.041 4.264 -0.223 RESID 27 (P): CA 63.077 63.077 65.335 -2.258 RESID 28 (D): N 115.821 115.821 117.274 -1.453 RESID 28 (D): HA 4.373 4.373 4.467 -0.094 RESID 28 (D): CA 54.581 54.581 57.678 -3.097 RESID 28 (D): CB 38.215 38.215 40.600 -2.385 RESID 28 (D): H 8.022 8.022 8.637 -0.615 RESID 29 (T): N 118.403 118.403 116.643 1.760 RESID 29 (T): HA 3.898 3.898 4.112 -0.214 RESID 29 (T): CA 63.704 63.704 66.121 -2.417 RESID 29 (T): CB 65.555 65.555 68.626 -3.071 RESID 29 (T): H 7.791 7.791 7.733 0.058 RESID 30 (L): N 119.247 119.247 121.433 -2.186 RESID 30 (L): HA 4.038 4.038 4.201 -0.163 RESID 30 (L): CA 55.100 55.100 57.819 -2.719 RESID 30 (L): CB 39.802 39.802 41.621 -1.819 RESID 30 (L): H 7.607 7.607 7.695 -0.088 RESID 31 (R): N 118.798 118.798 119.281 -0.483 RESID 31 (R): HA 3.640 3.640 4.108 -0.468 RESID 31 (R): CA 58.315 58.315 58.996 -0.681 RESID 31 (R): CB 27.554 27.554 29.864 -2.311 RESID 31 (R): H 8.547 8.547 8.062 0.485 RESID 32 (R): N 116.038 116.038 117.535 -1.497 RESID 32 (R): HA 4.062 4.062 4.328 -0.266 RESID 32 (R): CA 56.686 56.686 58.443 -1.757 RESID 32 (R): H 7.732 7.732 7.730 0.002 RESID 33 (V): N 115.825 115.825 118.121 -2.296 RESID 33 (V): HA 3.844 3.844 3.928 -0.084 RESID 33 (V): CA 62.730 62.730 64.393 -1.663 RESID 33 (V): CB 29.490 29.490 32.486 -2.996 RESID 33 (V): H 7.837 7.837 7.520 0.317 RESID 34 (F): N 116.175 116.175 116.604 -0.429 RESID 34 (F): HA 4.497 4.497 4.913 -0.416 RESID 34 (F): CA 60.254 60.254 59.508 0.747 RESID 34 (F): CB 36.260 36.260 41.271 -5.011 RESID 34 (F): H 8.194 8.194 7.712 0.482 RESID 35 (E): N 119.377 119.377 121.227 -1.850 RESID 35 (E): HA 5.049 5.049 4.222 0.827 RESID 35 (E): CA 54.911 54.911 58.991 -4.080 RESID 35 (E): CB 26.222 26.222 28.815 -2.593 RESID 35 (E): H 8.669 8.669 8.869 -0.200 RESID 36 (K): N 118.371 118.371 118.769 -0.398 RESID 36 (K): HA 3.872 3.872 4.026 -0.154 RESID 36 (K): CA 55.479 55.479 58.394 -2.915 RESID 36 (K): CB 29.220 29.220 31.474 -2.253 RESID 36 (K): H 6.866 6.866 8.255 -1.389 RESID 37 (Y): N 115.053 115.053 118.167 -3.114 RESID 37 (Y): HA 4.313 4.313 4.357 -0.044 RESID 37 (Y): CA 56.131 56.131 59.728 -3.597 RESID 37 (Y): CB 36.762 36.762 39.090 -2.328 RESID 37 (Y): H 7.637 7.637 7.742 -0.105 RESID 38 (G): N 104.732 104.732 105.884 -1.152 RESID 38 (G): CA 41.693 41.693 45.365 -3.672 RESID 38 (G): H 7.353 7.353 7.973 -0.620 RESID 39 (R): N 115.823 115.823 119.166 -3.343 RESID 39 (R): HA 4.326 4.326 4.467 -0.141 RESID 39 (R): CA 54.564 54.564 55.159 -0.595 RESID 39 (R): CB 27.851 27.851 33.010 -5.159 RESID 39 (R): H 7.975 7.975 8.117 -0.142 RESID 40 (V): N 129.287 129.287 120.525 8.762 RESID 40 (V): HA 3.691 3.691 3.467 0.224 RESID 40 (V): CA 59.277 59.277 61.033 -1.756 RESID 40 (V): CB 30.718 30.718 33.673 -2.955 RESID 40 (V): H 8.826 8.826 8.370 0.456 RESID 41 (G): N 115.247 115.247 115.087 0.160 RESID 41 (G): CA 43.210 43.210 45.977 -2.767 RESID 41 (G): H 9.023 9.023 8.132 0.891 RESID 42 (D): N 117.313 117.313 118.706 -1.393 RESID 42 (D): HA 4.647 4.647 4.838 -0.191 RESID 42 (D): CB 41.581 41.581 44.560 -2.979 RESID 42 (D): H 7.375 7.375 8.108 -0.733 RESID 43 (V): N 121.209 121.209 122.955 -1.746 RESID 43 (V): HA 4.643 4.643 4.333 0.310 RESID 43 (V): CB 32.042 32.042 33.886 -1.844 RESID 43 (V): H 7.799 7.799 8.494 -0.695 RESID 44 (Y): N 127.478 127.478 126.202 1.276 RESID 44 (Y): HA 5.054 5.054 4.800 0.254 RESID 44 (Y): CA 52.893 52.893 56.515 -3.622 RESID 44 (Y): CB 38.774 38.774 40.935 -2.161 RESID 44 (Y): H 9.056 9.056 8.062 0.994 RESID 45 (I): N 128.848 128.848 119.930 8.918 RESID 45 (I): HA 4.397 4.397 4.310 0.087 RESID 45 (I): CA 55.655 55.655 57.116 -1.461 RESID 45 (I): CB 36.370 36.370 39.928 -3.558 RESID 45 (I): H 8.484 8.484 8.498 -0.014 RESID 46 (P): HA 4.059 4.059 4.678 -0.619 RESID 46 (P): CA 59.761 59.761 62.674 -2.913 RESID 47 (R): N 119.796 119.796 119.803 -0.007 RESID 47 (R): HA 4.436 4.436 4.173 0.263 RESID 47 (R): CB 29.974 29.974 30.628 -0.653 RESID 47 (R): H 8.131 8.131 8.032 0.099 RESID 48 (D): N 122.427 122.427 119.572 2.855 RESID 48 (D): HA 4.437 4.437 4.315 0.122 RESID 48 (D): CA 51.648 51.648 54.783 -3.135 RESID 48 (D): CB 40.354 40.354 41.707 -1.353 RESID 48 (D): H 8.511 8.511 8.411 0.100 RESID 49 (R): N 124.150 124.150 117.839 6.311 RESID 49 (R): HA 3.999 3.999 4.366 -0.367 RESID 49 (R): CB 27.658 27.658 31.870 -4.212 RESID 49 (R): H 8.546 8.546 8.316 0.230 RESID 50 (Y): N 118.236 118.236 113.992 4.244 RESID 50 (Y): HA 4.653 4.653 5.033 -0.380 RESID 50 (Y): CB 35.932 35.932 38.635 -2.703 RESID 50 (Y): H 8.376 8.376 7.546 0.830 RESID 51 (T): N 111.445 111.445 114.932 -3.487 RESID 51 (T): HA 4.306 4.306 4.599 -0.293 RESID 51 (T): CA 59.280 59.280 60.083 -0.803 RESID 51 (T): CB 67.748 67.748 70.470 -2.722 RESID 51 (T): H 8.790 8.790 8.319 0.471 RESID 52 (K): N 115.778 115.778 119.088 -3.310 RESID 52 (K): HA 3.986 3.986 4.556 -0.570 RESID 52 (K): CA 55.190 55.190 55.724 -0.534 RESID 52 (K): H 7.947 7.947 8.497 -0.550 RESID 53 (E): N 118.931 118.931 117.316 1.615 RESID 53 (E): HA 4.322 4.322 4.702 -0.380 RESID 53 (E): CB 28.361 28.361 32.048 -3.687 RESID 53 (E): H 7.881 7.881 7.751 0.130 RESID 54 (S): N 116.268 116.268 114.290 1.978 RESID 54 (S): HA 4.324 4.324 4.695 -0.371 RESID 54 (S): CA 55.543 55.543 56.975 -1.432 RESID 54 (S): CB 61.291 61.291 65.091 -3.800 RESID 54 (S): H 8.472 8.472 8.524 -0.052 RESID 55 (R): N 121.084 121.084 121.736 -0.652 RESID 55 (R): HA 4.333 4.333 4.583 -0.250 RESID 55 (R): CB 28.239 28.239 31.443 -3.204 RESID 55 (R): H 8.121 8.121 8.409 -0.288 RESID 56 (G): CA 43.195 43.195 44.819 -1.624 RESID 56 (G): H 8.334 8.334 8.911 -0.577 RESID 57 (F): N 113.361 113.361 115.520 -2.159 RESID 57 (F): HA 5.663 5.663 4.943 0.720 RESID 57 (F): CA 51.884 51.884 55.294 -3.410 RESID 57 (F): CB 39.460 39.460 40.526 -1.067 RESID 57 (F): H 6.980 6.980 7.478 -0.498 RESID 58 (A): N 118.350 118.350 123.125 -4.775 RESID 58 (A): HA 4.816 4.816 4.622 0.194 RESID 58 (A): CA 47.169 47.169 50.723 -3.554 RESID 58 (A): CB 23.281 23.281 21.415 1.866 RESID 58 (A): H 8.854 8.854 8.125 0.729 RESID 59 (F): N 116.210 116.210 118.827 -2.617 RESID 59 (F): HA 5.791 5.791 4.656 1.135 RESID 59 (F): CA 53.739 53.739 56.788 -3.049 RESID 59 (F): CB 38.926 38.926 41.043 -2.117 RESID 59 (F): H 9.011 9.011 7.990 1.021 RESID 60 (V): N 123.082 123.082 121.801 1.281 RESID 60 (V): HA 4.347 4.347 4.409 -0.062 RESID 60 (V): CA 58.696 58.696 61.807 -3.111 RESID 60 (V): CB 31.593 31.593 32.639 -1.046 RESID 60 (V): H 8.878 8.878 7.593 1.285 RESID 61 (R): N 125.689 125.689 127.339 -1.650 RESID 61 (R): HA 5.232 5.232 5.246 -0.014 RESID 61 (R): CA 52.185 52.185 54.309 -2.124 RESID 61 (R): H 8.649 8.649 8.975 -0.326 RESID 62 (F): N 123.552 123.552 123.910 -0.358 RESID 62 (F): HA 4.829 4.829 4.660 0.169 RESID 62 (F): CA 54.999 54.999 55.597 -0.598 RESID 62 (F): CB 39.483 39.483 41.434 -1.951 RESID 62 (F): H 9.152 9.152 8.487 0.665 RESID 63 (H): N 119.487 119.487 117.994 1.493 RESID 63 (H): HA 4.401 4.401 4.708 -0.307 RESID 63 (H): CB 27.417 27.417 30.571 -3.154 RESID 63 (H): H 7.904 7.904 7.983 -0.079 RESID 64 (D): N 119.624 119.624 119.932 -0.308 RESID 64 (D): HA 5.032 5.032 4.895 0.137 RESID 64 (D): CA 50.238 50.238 53.094 -2.856 RESID 64 (D): CB 41.570 41.570 42.011 -0.441 RESID 64 (D): H 9.103 9.103 8.056 1.047 RESID 65 (K): N 127.479 127.479 125.891 1.588 RESID 65 (K): HA 3.860 3.860 4.162 -0.302 RESID 65 (K): CA 57.124 57.124 58.797 -1.673 RESID 65 (K): CB 30.285 30.285 32.269 -1.984 RESID 65 (K): H 8.743 8.743 8.836 -0.093 RESID 66 (R): N 118.795 118.795 118.888 -0.093 RESID 66 (R): HA 4.063 4.063 4.393 -0.330 RESID 66 (R): CA 56.060 56.060 58.601 -2.541 RESID 66 (R): CB 26.773 26.773 29.536 -2.763 RESID 66 (R): H 8.604 8.604 8.941 -0.337 RESID 67 (D): N 119.686 119.686 119.494 0.192 RESID 67 (D): HA 4.202 4.202 4.662 -0.460 RESID 67 (D): CA 54.218 54.218 57.130 -2.912 RESID 67 (D): CB 38.074 38.074 40.623 -2.549 RESID 67 (D): H 7.105 7.105 7.945 -0.840 RESID 68 (A): N 119.709 119.709 123.028 -3.319 RESID 68 (A): HA 2.826 2.826 3.707 -0.881 RESID 68 (A): CA 51.679 51.679 54.801 -3.123 RESID 68 (A): CB 15.590 15.590 18.548 -2.958 RESID 68 (A): H 6.848 6.848 7.978 -1.130 RESID 69 (E): N 117.431 117.431 119.849 -2.418 RESID 69 (E): HA 3.655 3.655 3.862 -0.207 RESID 69 (E): CA 57.169 57.169 60.164 -2.995 RESID 69 (E): CB 26.500 26.500 29.614 -3.114 RESID 69 (E): H 8.008 8.008 8.375 -0.367 RESID 70 (D): N 120.512 120.512 118.675 1.837 RESID 70 (D): HA 4.266 4.266 4.405 -0.139 RESID 70 (D): CB 37.517 37.517 40.556 -3.039 RESID 70 (D): H 8.022 8.022 7.643 0.379 RESID 71 (A): N 122.325 122.325 121.579 0.746 RESID 71 (A): HA 2.785 2.785 2.604 0.181 RESID 71 (A): CA 51.734 51.734 54.400 -2.666 RESID 71 (A): CB 17.148 17.148 18.527 -1.379 RESID 71 (A): H 8.109 8.109 7.359 0.750 RESID 72 (M): N 118.595 118.595 118.371 0.224 RESID 72 (M): HA 3.657 3.657 4.093 -0.436 RESID 72 (M): CA 57.163 57.163 58.684 -1.521 RESID 72 (M): CB 30.248 30.248 32.793 -2.545 RESID 72 (M): H 8.293 8.293 8.104 0.189 RESID 73 (D): N 117.126 117.126 118.787 -1.661 RESID 73 (D): HA 4.324 4.324 4.815 -0.491 RESID 73 (D): CA 54.048 54.048 55.700 -1.652 RESID 73 (D): CB 38.348 38.348 41.070 -2.722 RESID 73 (D): H 7.784 7.784 8.050 -0.266 RESID 74 (A): N 117.971 117.971 118.655 -0.684 RESID 74 (A): HA 4.111 4.111 4.896 -0.785 RESID 74 (A): CA 51.374 51.374 51.867 -0.493 RESID 74 (A): CB 17.653 17.653 20.078 -2.425 RESID 74 (A): H 7.366 7.366 7.441 -0.075 RESID 75 (M): N 112.248 112.248 114.858 -2.610 RESID 75 (M): HA 4.756 4.756 4.567 0.189 RESID 75 (M): CA 50.696 50.696 54.437 -3.741 RESID 75 (M): H 8.077 8.077 7.449 0.628 RESID 76 (D): N 120.144 120.144 121.352 -1.208 RESID 76 (D): HA 4.413 4.413 4.405 0.008 RESID 76 (D): CA 54.930 54.930 55.926 -0.996 RESID 76 (D): CB 38.580 38.580 41.023 -2.443 RESID 76 (D): H 7.915 7.915 7.904 0.011 RESID 77 (G): N 117.810 117.810 113.836 3.974 RESID 77 (G): CA 42.848 42.848 45.904 -3.056 RESID 77 (G): H 8.680 8.680 8.803 -0.123 RESID 78 (A): N 123.748 123.748 121.647 2.101 RESID 78 (A): HA 4.327 4.327 4.398 -0.071 RESID 78 (A): CA 48.968 48.968 50.834 -1.866 RESID 78 (A): CB 17.479 17.479 19.308 -1.829 RESID 78 (A): H 7.918 7.918 7.475 0.443 RESID 79 (V): N 118.622 118.622 117.772 0.850 RESID 79 (V): HA 4.640 4.640 3.909 0.731 RESID 79 (V): CB 29.622 29.622 31.560 -1.938 RESID 79 (V): H 8.091 8.091 7.826 0.265 RESID 80 (L): N 129.451 129.451 125.324 4.127 RESID 80 (L): HA 4.545 4.545 4.209 0.336 RESID 80 (L): CA 51.948 51.948 56.919 -4.971 RESID 80 (L): CB 42.680 42.680 41.833 0.847 RESID 80 (L): H 8.875 8.875 8.514 0.361 RESID 81 (D): N 129.610 129.610 117.560 12.050 RESID 81 (D): HA 4.233 4.233 4.741 -0.508 RESID 81 (D): CA 52.275 52.275 54.293 -2.018 RESID 81 (D): CB 37.258 37.258 41.931 -4.673 RESID 81 (D): H 9.445 9.445 8.023 1.422 RESID 82 (G): N 100.657 100.657 106.984 -6.327 RESID 82 (G): CA 42.885 42.885 45.747 -2.862 RESID 82 (G): H 8.008 8.008 8.310 -0.302 RESID 83 (R): N 120.179 120.179 118.560 1.619 RESID 83 (R): HA 4.546 4.546 4.653 -0.107 RESID 83 (R): CA 50.948 50.948 55.950 -5.003 RESID 83 (R): CB 30.568 30.568 31.718 -1.150 RESID 83 (R): H 7.499 7.499 8.222 -0.723 RESID 84 (E): N 121.274 121.274 118.866 2.408 RESID 84 (E): HA 4.319 4.319 4.217 0.102 RESID 84 (E): CA 53.017 53.017 56.314 -3.297 RESID 84 (E): CB 27.189 27.189 29.890 -2.701 RESID 84 (E): H 8.369 8.369 8.028 0.341 RESID 85 (L): N 128.104 128.104 123.410 4.694 RESID 85 (L): HA 4.550 4.550 4.139 0.411 RESID 85 (L): CA 51.786 51.786 56.221 -4.435 RESID 85 (L): CB 40.888 40.888 43.046 -2.158 RESID 85 (L): H 9.356 9.356 8.529 0.827 RESID 86 (R): N 121.349 121.349 120.560 0.789 RESID 86 (R): HA 5.154 5.154 5.106 0.048 RESID 86 (R): CA 51.649 51.649 53.596 -1.947 RESID 86 (R): CB 29.575 29.575 32.773 -3.197 RESID 86 (R): H 7.677 7.677 8.237 -0.560 RESID 87 (V): N 126.888 126.888 123.098 3.790 RESID 87 (V): HA 5.141 5.141 4.819 0.322 RESID 87 (V): CA 58.525 58.525 60.903 -2.378 RESID 87 (V): CB 31.933 31.933 34.810 -2.877 RESID 87 (V): H 9.435 9.435 9.027 0.408 RESID 88 (Q): N 122.184 122.184 122.347 -0.163 RESID 88 (Q): HA 4.935 4.935 4.724 0.211 RESID 88 (Q): CA 50.990 50.990 53.888 -2.898 RESID 88 (Q): CB 31.360 31.360 32.094 -0.734 RESID 88 (Q): H 8.520 8.520 9.014 -0.494 RESID 89 (M): N 122.187 122.187 120.133 2.054 RESID 89 (M): HA 4.660 4.660 4.295 0.365 RESID 89 (M): CB 29.398 29.398 32.003 -2.605 RESID 89 (M): H 8.699 8.699 8.972 -0.273 RESID 90 (A): N 127.406 127.406 125.689 1.717 RESID 90 (A): HA 4.449 4.449 4.194 0.255 RESID 90 (A): CA 49.582 49.582 51.785 -2.203 RESID 90 (A): CB 17.798 17.798 20.040 -2.242 RESID 90 (A): H 8.592 8.592 8.762 -0.170 RESID 91 (R): N 119.981 119.981 113.892 6.089 RESID 91 (R): HA 4.319 4.319 3.767 0.552 RESID 91 (R): CA 53.218 53.218 57.355 -4.137 RESID 91 (R): CB 28.634 28.634 27.824 0.810 RESID 91 (R): H 8.299 8.299 8.297 0.002 RESID 92 (Y): N 121.757 121.757 116.788 4.969 RESID 92 (Y): HA 4.466 4.466 4.748 -0.282 RESID 92 (Y): CA 55.090 55.090 55.960 -0.870 RESID 92 (Y): CB 36.470 36.470 41.693 -5.223 RESID 92 (Y): H 8.182 8.182 7.528 0.654 RESID 93 (G): N 110.707 110.707 107.683 3.024 RESID 93 (G): CA 42.342 42.342 45.392 -3.050 RESID 93 (G): H 7.969 7.969 8.505 -0.536 RESID 94 (R): N 121.504 121.504 120.855 0.649 RESID 94 (R): HA 4.465 4.465 4.739 -0.274 RESID 94 (R): CA 51.049 51.049 53.658 -2.609 RESID 94 (R): H 7.930 7.930 8.391 -0.461 RESID 97 (D): N 120.004 120.004 117.655 2.349 RESID 97 (D): H 8.289 8.289 8.222 0.067 RESID 98 (S): N 115.594 115.594 113.101 2.493 RESID 98 (S): HA 4.348 4.348 4.642 -0.294 RESID 98 (S): CB 61.181 61.181 63.417 -2.236 RESID 98 (S): H 8.128 8.128 8.041 0.087 RESID 99 (H): CB 27.069 27.069 28.574 -1.505 RESID 99 (H): H 8.290 8.290 8.688 -0.398 RESID 100 (H): N 120.371 120.371 120.925 -0.554 RESID 100 (H): CB 27.050 27.050 30.308 -3.258 RESID 100 (H): H 7.251 7.251 8.753 -1.502 N HA C CA CB H RESID 3 (Y): 4.995 -0.285 ----- -2.299 -3.509 -0.029 RESID 4 (G): 3.188 ----- ----- -2.499 ----- 1.109 RESID 5 (R): 2.223 -0.357 ----- -1.672 -4.672 0.038 RESID 8 (P): ----- -0.135 ----- -2.201 -3.005 ----- RESID 9 (D): 1.299 0.089 ----- ----- -2.296 -0.345 RESID 10 (V): 6.222 0.346 ----- -3.141 -0.641 0.133 RESID 11 (E): 3.631 -0.077 ----- -2.513 -2.124 -0.381 RESID 12 (G): 0.528 ----- ----- -2.286 ----- 0.213 RESID 13 (M): 0.830 -0.338 ----- ----- -5.844 0.322 RESID 14 (T): 1.770 -0.167 ----- -2.551 -3.709 -0.528 RESID 15 (S): 2.040 0.206 ----- -4.283 -1.719 0.702 RESID 16 (L): -2.181 0.669 ----- -3.570 -3.159 1.027 RESID 17 (K): -0.142 -0.440 ----- -1.927 -3.480 0.375 RESID 18 (V): 3.773 -0.073 ----- -2.459 -4.728 1.253 RESID 19 (D): 2.843 0.283 ----- -1.599 -2.168 0.520 RESID 20 (N): -3.835 -0.177 ----- -3.067 -2.986 -0.000 RESID 21 (L): -7.171 -0.337 ----- -2.307 -4.527 -1.060 RESID 22 (T): -1.636 ----- ----- ----- -1.815 -0.053 RESID 23 (Y): 5.100 0.104 ----- -2.817 -1.473 0.425 RESID 24 (R): -3.665 0.082 ----- -2.240 -3.805 -0.365 RESID 25 (T): 4.039 -0.077 ----- -2.719 -3.313 -0.762 RESID 26 (S): 10.862 0.630 ----- -5.253 -1.641 0.408 RESID 27 (P): ----- -0.223 ----- -2.258 ----- ----- RESID 28 (D): -1.453 -0.094 ----- -3.097 -2.385 -0.615 RESID 29 (T): 1.760 -0.214 ----- -2.417 -3.071 0.058 RESID 30 (L): -2.186 -0.163 ----- -2.719 -1.819 -0.088 RESID 31 (R): -0.483 -0.468 ----- -0.681 -2.311 0.485 RESID 32 (R): -1.497 -0.266 ----- -1.757 ----- 0.002 RESID 33 (V): -2.296 -0.084 ----- -1.663 -2.996 0.317 RESID 34 (F): -0.429 -0.416 ----- 0.747 -5.011 0.482 RESID 35 (E): -1.850 0.827 ----- -4.080 -2.593 -0.200 RESID 36 (K): -0.398 -0.154 ----- -2.915 -2.253 -1.389 RESID 37 (Y): -3.114 -0.044 ----- -3.597 -2.328 -0.105 RESID 38 (G): -1.152 ----- ----- -3.672 ----- -0.620 RESID 39 (R): -3.343 -0.141 ----- -0.595 -5.159 -0.142 RESID 40 (V): 8.762 0.224 ----- -1.756 -2.955 0.456 RESID 41 (G): 0.160 ----- ----- -2.767 ----- 0.891 RESID 42 (D): -1.393 -0.191 ----- ----- -2.979 -0.733 RESID 43 (V): -1.746 0.310 ----- ----- -1.844 -0.695 RESID 44 (Y): 1.276 0.254 ----- -3.622 -2.161 0.994 RESID 45 (I): 8.918 0.087 ----- -1.461 -3.558 -0.014 RESID 46 (P): ----- -0.619 ----- -2.913 ----- ----- RESID 47 (R): -0.007 0.263 ----- ----- -0.653 0.099 RESID 48 (D): 2.855 0.122 ----- -3.135 -1.353 0.100 RESID 49 (R): 6.311 -0.367 ----- ----- -4.212 0.230 RESID 50 (Y): 4.244 -0.380 ----- ----- -2.703 0.830 RESID 51 (T): -3.487 -0.293 ----- -0.803 -2.722 0.471 RESID 52 (K): -3.310 -0.570 ----- -0.534 ----- -0.550 RESID 53 (E): 1.615 -0.380 ----- ----- -3.687 0.130 RESID 54 (S): 1.978 -0.371 ----- -1.432 -3.800 -0.052 RESID 55 (R): -0.652 -0.250 ----- ----- -3.204 -0.288 RESID 56 (G): ----- ----- ----- -1.624 ----- -0.577 RESID 57 (F): -2.159 0.720 ----- -3.410 -1.067 -0.498 RESID 58 (A): -4.775 0.194 ----- -3.554 1.866 0.729 RESID 59 (F): -2.617 1.135 ----- -3.049 -2.117 1.021 RESID 60 (V): 1.281 -0.062 ----- -3.111 -1.046 1.285 RESID 61 (R): -1.650 -0.014 ----- -2.124 ----- -0.326 RESID 62 (F): -0.358 0.169 ----- -0.598 -1.951 0.665 RESID 63 (H): 1.493 -0.307 ----- ----- -3.154 -0.079 RESID 64 (D): -0.308 0.137 ----- -2.856 -0.441 1.047 RESID 65 (K): 1.588 -0.302 ----- -1.673 -1.984 -0.093 RESID 66 (R): -0.093 -0.330 ----- -2.541 -2.763 -0.337 RESID 67 (D): 0.192 -0.460 ----- -2.912 -2.549 -0.840 RESID 68 (A): -3.319 -0.881 ----- -3.123 -2.958 -1.130 RESID 69 (E): -2.418 -0.207 ----- -2.995 -3.114 -0.367 RESID 70 (D): 1.837 -0.139 ----- ----- -3.039 0.379 RESID 71 (A): 0.746 0.181 ----- -2.666 -1.379 0.750 RESID 72 (M): 0.224 -0.436 ----- -1.521 -2.545 0.189 RESID 73 (D): -1.661 -0.491 ----- -1.652 -2.722 -0.266 RESID 74 (A): -0.684 -0.785 ----- -0.493 -2.425 -0.075 RESID 75 (M): -2.610 0.189 ----- -3.741 ----- 0.628 RESID 76 (D): -1.208 0.008 ----- -0.996 -2.443 0.011 RESID 77 (G): 3.974 ----- ----- -3.056 ----- -0.123 RESID 78 (A): 2.101 -0.071 ----- -1.866 -1.829 0.443 RESID 79 (V): 0.850 0.731 ----- ----- -1.938 0.265 RESID 80 (L): 4.127 0.336 ----- -4.971 0.847 0.361 RESID 81 (D): 12.050 -0.508 ----- -2.018 -4.673 1.422 RESID 82 (G): -6.327 ----- ----- -2.862 ----- -0.302 RESID 83 (R): 1.619 -0.107 ----- -5.003 -1.150 -0.723 RESID 84 (E): 2.408 0.102 ----- -3.297 -2.701 0.341 RESID 85 (L): 4.694 0.411 ----- -4.435 -2.158 0.827 RESID 86 (R): 0.789 0.048 ----- -1.947 -3.197 -0.560 RESID 87 (V): 3.790 0.322 ----- -2.378 -2.877 0.408 RESID 88 (Q): -0.163 0.211 ----- -2.898 -0.734 -0.494 RESID 89 (M): 2.054 0.365 ----- ----- -2.605 -0.273 RESID 90 (A): 1.717 0.255 ----- -2.203 -2.242 -0.170 RESID 91 (R): 6.089 0.552 ----- -4.137 0.810 0.002 RESID 92 (Y): 4.969 -0.282 ----- -0.870 -5.223 0.654 RESID 93 (G): 3.024 ----- ----- -3.050 ----- -0.536 RESID 94 (R): 0.649 -0.274 ----- -2.609 ----- -0.461 RESID 97 (D): 2.349 ----- ----- ----- ----- 0.067 RESID 98 (S): 2.493 -0.294 ----- ----- -2.236 0.087 RESID 99 (H): ----- ----- ----- ----- -1.505 -0.398 RESID 100 (H): -0.554 ----- ----- ----- -3.258 -1.502 DATA CS_STAT_INFO N RMS: 3.511 ppm Count: 90 Average Difference: -0.889 +/- 3.416 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 99 Average Difference: 0.053 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.743 ppm Count: 76 Average Difference: 2.510 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 2.907 ppm Count: 79 Average Difference: 2.575 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 92 Average Difference: -0.048 +/- 0.594 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 118.409 -2.169 RESID 2 (S): HA 4.389 4.389 4.225 0.164 RESID 2 (S): CB 61.141 61.141 62.839 -1.698 RESID 2 (S): H 8.111 8.111 8.574 -0.463 RESID 3 (Y): N 121.776 121.776 114.684 7.092 RESID 3 (Y): HA 4.545 4.545 4.709 -0.164 RESID 3 (Y): CA 55.295 55.295 57.915 -2.620 RESID 3 (Y): CB 36.113 36.113 39.916 -3.803 RESID 3 (Y): H 8.062 8.062 7.909 0.153 RESID 4 (G): N 110.102 110.102 107.874 2.228 RESID 4 (G): CA 42.578 42.578 44.879 -2.301 RESID 4 (G): H 8.221 8.221 7.308 0.913 RESID 5 (R): N 121.307 121.307 120.317 0.990 RESID 5 (R): HA 4.582 4.582 4.821 -0.239 RESID 5 (R): CA 51.020 51.020 53.478 -2.458 RESID 5 (R): CB 27.731 27.731 32.795 -5.064 RESID 5 (R): H 7.967 7.967 9.033 -1.066 RESID 8 (P): HA 4.331 4.331 4.457 -0.126 RESID 8 (P): CA 60.519 60.519 63.208 -2.689 RESID 8 (P): CB 29.290 29.290 32.314 -3.024 RESID 9 (D): N 119.234 119.234 117.063 2.171 RESID 9 (D): HA 4.542 4.542 4.685 -0.143 RESID 9 (D): CB 38.419 38.419 42.146 -3.727 RESID 9 (D): H 8.260 8.260 8.589 -0.329 RESID 10 (V): N 119.005 119.005 113.931 5.074 RESID 10 (V): HA 4.031 4.031 3.603 0.428 RESID 10 (V): CA 60.068 60.068 62.995 -2.927 RESID 10 (V): CB 29.848 29.848 30.602 -0.754 RESID 10 (V): H 7.903 7.903 7.923 -0.020 RESID 11 (E): N 122.556 122.556 119.954 2.602 RESID 11 (E): HA 4.132 4.132 4.160 -0.028 RESID 11 (E): CA 54.758 54.758 57.623 -2.865 RESID 11 (E): CB 27.210 27.210 29.245 -2.035 RESID 11 (E): H 8.304 8.304 8.776 -0.472 RESID 12 (G): N 108.250 108.250 105.822 2.428 RESID 12 (G): CA 42.772 42.772 44.928 -2.156 RESID 12 (G): H 8.187 8.187 7.895 0.292 RESID 13 (M): N 118.678 118.678 119.992 -1.314 RESID 13 (M): HA 4.606 4.606 4.882 -0.276 RESID 13 (M): CB 30.713 30.713 36.833 -6.120 RESID 13 (M): H 7.798 7.798 7.564 0.234 RESID 14 (T): N 116.971 116.971 117.363 -0.392 RESID 14 (T): HA 4.469 4.469 4.723 -0.254 RESID 14 (T): CA 60.072 60.072 61.891 -1.819 RESID 14 (T): CB 67.533 67.533 69.142 -1.609 RESID 14 (T): H 8.693 8.693 8.922 -0.229 RESID 15 (S): N 121.549 121.549 116.261 5.288 RESID 15 (S): HA 5.369 5.369 5.562 -0.193 RESID 15 (S): CA 55.530 55.530 57.442 -1.912 RESID 15 (S): CB 62.465 62.465 66.124 -3.659 RESID 15 (S): H 8.813 8.813 7.937 0.876 RESID 16 (L): N 122.760 122.760 123.557 -0.797 RESID 16 (L): HA 5.115 5.115 4.545 0.570 RESID 16 (L): CA 50.197 50.197 53.848 -3.651 RESID 16 (L): CB 41.621 41.621 45.295 -3.674 RESID 16 (L): H 9.287 9.287 8.486 0.801 RESID 17 (K): N 123.384 123.384 123.812 -0.428 RESID 17 (K): HA 4.794 4.794 5.184 -0.390 RESID 17 (K): CA 52.581 52.581 54.554 -1.973 RESID 17 (K): CB 32.253 32.253 35.586 -3.333 RESID 17 (K): H 9.240 9.240 8.875 0.365 RESID 18 (V): N 129.496 129.496 126.068 3.428 RESID 18 (V): HA 4.765 4.765 4.764 0.001 RESID 18 (V): CA 58.230 58.230 60.691 -2.461 RESID 18 (V): CB 30.753 30.753 35.472 -4.719 RESID 18 (V): H 9.194 9.194 7.963 1.231 RESID 19 (D): N 126.148 126.148 123.425 2.723 RESID 19 (D): HA 5.298 5.298 5.041 0.257 RESID 19 (D): CA 50.063 50.063 51.517 -1.454 RESID 19 (D): CB 42.733 42.733 44.879 -2.146 RESID 19 (D): H 9.382 9.382 8.775 0.607 RESID 20 (N): N 113.840 113.840 117.481 -3.641 RESID 20 (N): HA 4.458 4.458 4.624 -0.166 RESID 20 (N): CA 51.127 51.127 54.249 -3.122 RESID 20 (N): CB 35.050 35.050 38.108 -3.058 RESID 20 (N): H 8.736 8.736 8.730 0.006 RESID 21 (L): N 115.267 115.267 122.279 -7.012 RESID 21 (L): HA 4.389 4.389 4.747 -0.358 RESID 21 (L): CA 51.169 51.169 53.402 -2.233 RESID 21 (L): CB 41.175 41.175 45.611 -4.436 RESID 21 (L): H 7.661 7.661 8.729 -1.068 RESID 22 (T): N 111.721 111.721 113.940 -2.219 RESID 22 (T): CB 68.066 68.066 70.325 -2.259 RESID 22 (T): H 8.377 8.377 8.301 0.076 RESID 23 (Y): N 122.454 122.454 119.041 3.413 RESID 23 (Y): HA 4.308 4.308 4.181 0.127 RESID 23 (Y): CA 56.577 56.577 59.460 -2.883 RESID 23 (Y): CB 34.393 34.393 36.417 -2.024 RESID 23 (Y): H 8.601 8.601 7.986 0.615 RESID 24 (R): N 114.958 114.958 118.699 -3.741 RESID 24 (R): HA 4.214 4.214 4.234 -0.020 RESID 24 (R): CA 53.271 53.271 55.565 -2.293 RESID 24 (R): CB 27.388 27.388 31.035 -3.647 RESID 24 (R): H 7.366 7.366 7.933 -0.567 RESID 25 (T): N 119.016 119.016 115.263 3.753 RESID 25 (T): HA 4.037 4.037 4.170 -0.133 RESID 25 (T): CA 62.031 62.031 65.013 -2.982 RESID 25 (T): CB 65.705 65.705 68.899 -3.194 RESID 25 (T): H 7.356 7.356 8.095 -0.739 RESID 26 (S): N 124.554 124.554 114.283 10.271 RESID 26 (S): HA 4.834 4.834 4.253 0.581 RESID 26 (S): CA 52.978 52.978 59.298 -6.320 RESID 26 (S): CB 61.637 61.637 62.628 -0.991 RESID 26 (S): H 8.404 8.404 7.937 0.467 RESID 27 (P): HA 4.041 4.041 4.295 -0.254 RESID 27 (P): CA 63.077 63.077 65.394 -2.317 RESID 28 (D): N 115.821 115.821 117.147 -1.326 RESID 28 (D): HA 4.373 4.373 4.469 -0.096 RESID 28 (D): CA 54.581 54.581 57.697 -3.116 RESID 28 (D): CB 38.215 38.215 40.621 -2.406 RESID 28 (D): H 8.022 8.022 8.653 -0.631 RESID 29 (T): N 118.403 118.403 116.707 1.696 RESID 29 (T): HA 3.898 3.898 4.113 -0.215 RESID 29 (T): CA 63.704 63.704 66.165 -2.461 RESID 29 (T): CB 65.555 65.555 68.628 -3.073 RESID 29 (T): H 7.791 7.791 7.702 0.089 RESID 30 (L): N 119.247 119.247 121.434 -2.187 RESID 30 (L): HA 4.038 4.038 4.198 -0.160 RESID 30 (L): CA 55.100 55.100 57.821 -2.721 RESID 30 (L): CB 39.802 39.802 41.625 -1.823 RESID 30 (L): H 7.607 7.607 7.703 -0.096 RESID 31 (R): N 118.798 118.798 119.364 -0.566 RESID 31 (R): HA 3.640 3.640 4.110 -0.470 RESID 31 (R): CA 58.315 58.315 59.022 -0.707 RESID 31 (R): CB 27.554 27.554 29.866 -2.312 RESID 31 (R): H 8.547 8.547 8.099 0.448 RESID 32 (R): N 116.038 116.038 117.544 -1.506 RESID 32 (R): HA 4.062 4.062 4.331 -0.269 RESID 32 (R): CA 56.686 56.686 58.466 -1.780 RESID 32 (R): H 7.732 7.732 7.739 -0.007 RESID 33 (V): N 115.825 115.825 118.083 -2.258 RESID 33 (V): HA 3.844 3.844 3.939 -0.095 RESID 33 (V): CA 62.730 62.730 64.228 -1.498 RESID 33 (V): CB 29.490 29.490 32.207 -2.717 RESID 33 (V): H 7.837 7.837 7.556 0.281 RESID 34 (F): N 116.175 116.175 116.650 -0.475 RESID 34 (F): HA 4.497 4.497 4.888 -0.391 RESID 34 (F): CA 60.254 60.254 59.336 0.918 RESID 34 (F): CB 36.260 36.260 41.153 -4.893 RESID 34 (F): H 8.194 8.194 7.699 0.495 RESID 35 (E): N 119.377 119.377 121.274 -1.897 RESID 35 (E): HA 5.049 5.049 4.229 0.820 RESID 35 (E): CA 54.911 54.911 59.011 -4.100 RESID 35 (E): CB 26.222 26.222 28.835 -2.614 RESID 35 (E): H 8.669 8.669 8.905 -0.236 RESID 36 (K): N 118.371 118.371 118.716 -0.345 RESID 36 (K): HA 3.872 3.872 4.037 -0.165 RESID 36 (K): CA 55.479 55.479 58.368 -2.889 RESID 36 (K): CB 29.220 29.220 31.488 -2.268 RESID 36 (K): H 6.866 6.866 8.264 -1.398 RESID 37 (Y): N 115.053 115.053 118.143 -3.090 RESID 37 (Y): HA 4.313 4.313 4.356 -0.043 RESID 37 (Y): CA 56.131 56.131 59.745 -3.614 RESID 37 (Y): CB 36.762 36.762 39.099 -2.337 RESID 37 (Y): H 7.637 7.637 7.782 -0.145 RESID 38 (G): N 104.732 104.732 105.844 -1.112 RESID 38 (G): CA 41.693 41.693 45.346 -3.653 RESID 38 (G): H 7.353 7.353 7.982 -0.629 RESID 39 (R): N 115.823 115.823 119.030 -3.207 RESID 39 (R): HA 4.326 4.326 4.474 -0.148 RESID 39 (R): CA 54.564 54.564 54.840 -0.276 RESID 39 (R): CB 27.851 27.851 33.084 -5.233 RESID 39 (R): H 7.975 7.975 8.175 -0.200 RESID 40 (V): N 129.287 129.287 120.483 8.804 RESID 40 (V): HA 3.691 3.691 3.503 0.188 RESID 40 (V): CA 59.277 59.277 60.806 -1.529 RESID 40 (V): CB 30.718 30.718 33.380 -2.662 RESID 40 (V): H 8.826 8.826 8.496 0.330 RESID 41 (G): N 115.247 115.247 114.983 0.264 RESID 41 (G): CA 43.210 43.210 46.100 -2.890 RESID 41 (G): H 9.023 9.023 8.189 0.834 RESID 42 (D): N 117.313 117.313 118.593 -1.280 RESID 42 (D): HA 4.647 4.647 4.877 -0.230 RESID 42 (D): CB 41.581 41.581 44.908 -3.327 RESID 42 (D): H 7.375 7.375 8.048 -0.673 RESID 43 (V): N 121.209 121.209 123.061 -1.852 RESID 43 (V): HA 4.643 4.643 4.336 0.307 RESID 43 (V): CB 32.042 32.042 33.823 -1.781 RESID 43 (V): H 7.799 7.799 8.496 -0.697 RESID 44 (Y): N 127.478 127.478 126.550 0.928 RESID 44 (Y): HA 5.054 5.054 4.827 0.227 RESID 44 (Y): CA 52.893 52.893 56.448 -3.555 RESID 44 (Y): CB 38.774 38.774 41.192 -2.418 RESID 44 (Y): H 9.056 9.056 8.090 0.966 RESID 45 (I): N 128.848 128.848 119.910 8.938 RESID 45 (I): HA 4.397 4.397 4.298 0.099 RESID 45 (I): CA 55.655 55.655 57.166 -1.511 RESID 45 (I): CB 36.370 36.370 39.922 -3.551 RESID 45 (I): H 8.484 8.484 8.506 -0.022 RESID 46 (P): HA 4.059 4.059 4.702 -0.643 RESID 46 (P): CA 59.761 59.761 62.604 -2.843 RESID 47 (R): N 119.796 119.796 119.141 0.655 RESID 47 (R): HA 4.436 4.436 4.183 0.253 RESID 47 (R): CB 29.974 29.974 30.647 -0.673 RESID 47 (R): H 8.131 8.131 7.840 0.291 RESID 48 (D): N 122.427 122.427 119.535 2.892 RESID 48 (D): HA 4.437 4.437 4.270 0.167 RESID 48 (D): CA 51.648 51.648 54.944 -3.296 RESID 48 (D): CB 40.354 40.354 41.178 -0.824 RESID 48 (D): H 8.511 8.511 8.186 0.325 RESID 49 (R): N 124.150 124.150 117.576 6.574 RESID 49 (R): HA 3.999 3.999 4.407 -0.408 RESID 49 (R): CB 27.658 27.658 31.394 -3.736 RESID 49 (R): H 8.546 8.546 8.344 0.202 RESID 50 (Y): N 118.236 118.236 113.951 4.285 RESID 50 (Y): HA 4.653 4.653 5.052 -0.399 RESID 50 (Y): CB 35.932 35.932 38.656 -2.724 RESID 50 (Y): H 8.376 8.376 7.507 0.869 RESID 51 (T): N 111.445 111.445 114.815 -3.370 RESID 51 (T): HA 4.306 4.306 4.601 -0.295 RESID 51 (T): CA 59.280 59.280 60.156 -0.875 RESID 51 (T): CB 67.748 67.748 70.400 -2.652 RESID 51 (T): H 8.790 8.790 8.337 0.453 RESID 52 (K): N 115.778 115.778 118.685 -2.907 RESID 52 (K): HA 3.986 3.986 4.569 -0.583 RESID 52 (K): CA 55.190 55.190 55.867 -0.677 RESID 52 (K): H 7.947 7.947 8.435 -0.488 RESID 53 (E): N 118.931 118.931 117.527 1.404 RESID 53 (E): HA 4.322 4.322 4.806 -0.484 RESID 53 (E): CB 28.361 28.361 31.848 -3.487 RESID 53 (E): H 7.881 7.881 7.750 0.131 RESID 54 (S): N 116.268 116.268 112.793 3.475 RESID 54 (S): HA 4.324 4.324 4.726 -0.402 RESID 54 (S): CA 55.543 55.543 55.798 -0.255 RESID 54 (S): CB 61.291 61.291 64.383 -3.092 RESID 54 (S): H 8.472 8.472 8.343 0.129 RESID 55 (R): N 121.084 121.084 121.896 -0.812 RESID 55 (R): HA 4.333 4.333 4.431 -0.098 RESID 55 (R): CB 28.239 28.239 30.222 -1.983 RESID 55 (R): H 8.121 8.121 8.617 -0.496 RESID 56 (G): CA 43.195 43.195 44.844 -1.649 RESID 56 (G): H 8.334 8.334 7.956 0.378 RESID 57 (F): N 113.361 113.361 114.986 -1.625 RESID 57 (F): HA 5.663 5.663 5.018 0.645 RESID 57 (F): CA 51.884 51.884 55.532 -3.648 RESID 57 (F): CB 39.460 39.460 40.344 -0.884 RESID 57 (F): H 6.980 6.980 7.246 -0.266 RESID 58 (A): N 118.350 118.350 123.099 -4.749 RESID 58 (A): HA 4.816 4.816 4.123 0.693 RESID 58 (A): CA 47.169 47.169 50.813 -3.644 RESID 58 (A): CB 23.281 23.281 21.172 2.108 RESID 58 (A): H 8.854 8.854 8.156 0.698 RESID 59 (F): N 116.210 116.210 118.710 -2.500 RESID 59 (F): HA 5.791 5.791 4.660 1.131 RESID 59 (F): CA 53.739 53.739 56.815 -3.076 RESID 59 (F): CB 38.926 38.926 41.203 -2.277 RESID 59 (F): H 9.011 9.011 7.949 1.062 RESID 60 (V): N 123.082 123.082 120.786 2.296 RESID 60 (V): HA 4.347 4.347 4.388 -0.041 RESID 60 (V): CA 58.696 58.696 61.743 -3.047 RESID 60 (V): CB 31.593 31.593 32.831 -1.238 RESID 60 (V): H 8.878 8.878 7.570 1.308 RESID 61 (R): N 125.689 125.689 127.011 -1.322 RESID 61 (R): HA 5.232 5.232 5.288 -0.056 RESID 61 (R): CA 52.185 52.185 54.130 -1.945 RESID 61 (R): H 8.649 8.649 8.960 -0.311 RESID 62 (F): N 123.552 123.552 123.774 -0.222 RESID 62 (F): HA 4.829 4.829 4.681 0.148 RESID 62 (F): CA 54.999 54.999 55.526 -0.527 RESID 62 (F): CB 39.483 39.483 41.487 -2.004 RESID 62 (F): H 9.152 9.152 8.509 0.643 RESID 63 (H): N 119.487 119.487 118.323 1.164 RESID 63 (H): HA 4.401 4.401 4.788 -0.387 RESID 63 (H): CB 27.417 27.417 30.595 -3.178 RESID 63 (H): H 7.904 7.904 7.953 -0.049 RESID 64 (D): N 119.624 119.624 119.663 -0.039 RESID 64 (D): HA 5.032 5.032 4.916 0.116 RESID 64 (D): CA 50.238 50.238 53.172 -2.934 RESID 64 (D): CB 41.570 41.570 42.367 -0.797 RESID 64 (D): H 9.103 9.103 7.975 1.128 RESID 65 (K): N 127.479 127.479 126.148 1.331 RESID 65 (K): HA 3.860 3.860 4.077 -0.217 RESID 65 (K): CA 57.124 57.124 58.864 -1.740 RESID 65 (K): CB 30.285 30.285 32.277 -1.992 RESID 65 (K): H 8.743 8.743 8.833 -0.090 RESID 66 (R): N 118.795 118.795 119.048 -0.253 RESID 66 (R): HA 4.063 4.063 4.418 -0.355 RESID 66 (R): CA 56.060 56.060 58.212 -2.152 RESID 66 (R): CB 26.773 26.773 29.483 -2.710 RESID 66 (R): H 8.604 8.604 8.936 -0.332 RESID 67 (D): N 119.686 119.686 119.039 0.647 RESID 67 (D): HA 4.202 4.202 4.642 -0.440 RESID 67 (D): CA 54.218 54.218 57.373 -3.155 RESID 67 (D): CB 38.074 38.074 40.531 -2.457 RESID 67 (D): H 7.105 7.105 7.975 -0.870 RESID 68 (A): N 119.709 119.709 123.041 -3.332 RESID 68 (A): HA 2.826 2.826 3.671 -0.845 RESID 68 (A): CA 51.679 51.679 54.869 -3.190 RESID 68 (A): CB 15.590 15.590 18.522 -2.932 RESID 68 (A): H 6.848 6.848 7.999 -1.151 RESID 69 (E): N 117.431 117.431 119.850 -2.419 RESID 69 (E): HA 3.655 3.655 3.887 -0.232 RESID 69 (E): CA 57.169 57.169 59.953 -2.784 RESID 69 (E): CB 26.500 26.500 29.550 -3.050 RESID 69 (E): H 8.008 8.008 8.311 -0.303 RESID 70 (D): N 120.512 120.512 119.136 1.376 RESID 70 (D): HA 4.266 4.266 4.401 -0.135 RESID 70 (D): CB 37.517 37.517 40.457 -2.940 RESID 70 (D): H 8.022 8.022 7.710 0.312 RESID 71 (A): N 122.325 122.325 121.909 0.416 RESID 71 (A): HA 2.785 2.785 2.591 0.194 RESID 71 (A): CA 51.734 51.734 54.440 -2.706 RESID 71 (A): CB 17.148 17.148 18.358 -1.210 RESID 71 (A): H 8.109 8.109 7.360 0.749 RESID 72 (M): N 118.595 118.595 118.465 0.130 RESID 72 (M): HA 3.657 3.657 4.082 -0.425 RESID 72 (M): CA 57.163 57.163 58.688 -1.525 RESID 72 (M): CB 30.248 30.248 32.756 -2.508 RESID 72 (M): H 8.293 8.293 8.126 0.167 RESID 73 (D): N 117.126 117.126 119.178 -2.052 RESID 73 (D): HA 4.324 4.324 4.487 -0.163 RESID 73 (D): CA 54.048 54.048 55.960 -1.912 RESID 73 (D): CB 38.348 38.348 40.912 -2.564 RESID 73 (D): H 7.784 7.784 8.139 -0.355 RESID 74 (A): N 117.971 117.971 117.745 0.226 RESID 74 (A): HA 4.111 4.111 4.459 -0.348 RESID 74 (A): CA 51.374 51.374 52.279 -0.905 RESID 74 (A): CB 17.653 17.653 20.458 -2.805 RESID 74 (A): H 7.366 7.366 7.350 0.016 RESID 75 (M): N 112.248 112.248 115.073 -2.825 RESID 75 (M): HA 4.756 4.756 4.564 0.192 RESID 75 (M): CA 50.696 50.696 54.414 -3.719 RESID 75 (M): H 8.077 8.077 7.419 0.658 RESID 76 (D): N 120.144 120.144 121.433 -1.289 RESID 76 (D): HA 4.413 4.413 4.439 -0.026 RESID 76 (D): CA 54.930 54.930 55.744 -0.814 RESID 76 (D): CB 38.580 38.580 41.007 -2.427 RESID 76 (D): H 7.915 7.915 7.962 -0.047 RESID 77 (G): N 117.810 117.810 114.978 2.832 RESID 77 (G): CA 42.848 42.848 45.872 -3.024 RESID 77 (G): H 8.680 8.680 8.814 -0.134 RESID 78 (A): N 123.748 123.748 121.642 2.106 RESID 78 (A): HA 4.327 4.327 4.318 0.009 RESID 78 (A): CA 48.968 48.968 51.467 -2.498 RESID 78 (A): CB 17.479 17.479 19.394 -1.915 RESID 78 (A): H 7.918 7.918 7.620 0.298 RESID 79 (V): N 118.622 118.622 117.416 1.206 RESID 79 (V): HA 4.640 4.640 3.831 0.809 RESID 79 (V): CB 29.622 29.622 31.675 -2.053 RESID 79 (V): H 8.091 8.091 7.909 0.182 RESID 80 (L): N 129.451 129.451 120.536 8.915 RESID 80 (L): HA 4.545 4.545 4.340 0.205 RESID 80 (L): CA 51.948 51.948 56.136 -4.188 RESID 80 (L): CB 42.680 42.680 41.145 1.535 RESID 80 (L): H 8.875 8.875 8.394 0.481 RESID 81 (D): N 129.610 129.610 119.141 10.469 RESID 81 (D): HA 4.233 4.233 4.740 -0.507 RESID 81 (D): CA 52.275 52.275 54.302 -2.027 RESID 81 (D): CB 37.258 37.258 41.856 -4.598 RESID 81 (D): H 9.445 9.445 7.958 1.487 RESID 82 (G): N 100.657 100.657 106.945 -6.288 RESID 82 (G): CA 42.885 42.885 45.702 -2.817 RESID 82 (G): H 8.008 8.008 8.304 -0.296 RESID 83 (R): N 120.179 120.179 118.374 1.805 RESID 83 (R): HA 4.546 4.546 4.656 -0.110 RESID 83 (R): CA 50.948 50.948 56.115 -5.167 RESID 83 (R): CB 30.568 30.568 31.754 -1.186 RESID 83 (R): H 7.499 7.499 8.224 -0.725 RESID 84 (E): N 121.274 121.274 119.772 1.502 RESID 84 (E): HA 4.319 4.319 4.329 -0.010 RESID 84 (E): CA 53.017 53.017 56.420 -3.404 RESID 84 (E): CB 27.189 27.189 29.814 -2.625 RESID 84 (E): H 8.369 8.369 8.205 0.164 RESID 85 (L): N 128.104 128.104 122.078 6.026 RESID 85 (L): HA 4.550 4.550 4.106 0.444 RESID 85 (L): CA 51.786 51.786 56.655 -4.869 RESID 85 (L): CB 40.888 40.888 42.767 -1.879 RESID 85 (L): H 9.356 9.356 8.475 0.881 RESID 86 (R): N 121.349 121.349 120.371 0.978 RESID 86 (R): HA 5.154 5.154 5.064 0.090 RESID 86 (R): CA 51.649 51.649 53.832 -2.183 RESID 86 (R): CB 29.575 29.575 33.545 -3.970 RESID 86 (R): H 7.677 7.677 8.099 -0.422 RESID 87 (V): N 126.888 126.888 122.803 4.085 RESID 87 (V): HA 5.141 5.141 4.712 0.429 RESID 87 (V): CA 58.525 58.525 60.855 -2.330 RESID 87 (V): CB 31.933 31.933 35.203 -3.270 RESID 87 (V): H 9.435 9.435 9.150 0.285 RESID 88 (Q): N 122.184 122.184 120.732 1.452 RESID 88 (Q): HA 4.935 4.935 4.703 0.232 RESID 88 (Q): CA 50.990 50.990 53.426 -2.436 RESID 88 (Q): CB 31.360 31.360 31.467 -0.107 RESID 88 (Q): H 8.520 8.520 8.810 -0.290 RESID 89 (M): N 122.187 122.187 120.069 2.118 RESID 89 (M): HA 4.660 4.660 4.335 0.325 RESID 89 (M): CB 29.398 29.398 32.202 -2.804 RESID 89 (M): H 8.699 8.699 8.949 -0.250 RESID 90 (A): N 127.406 127.406 125.232 2.174 RESID 90 (A): HA 4.449 4.449 4.235 0.214 RESID 90 (A): CA 49.582 49.582 51.599 -2.017 RESID 90 (A): CB 17.798 17.798 20.195 -2.397 RESID 90 (A): H 8.592 8.592 8.704 -0.112 RESID 91 (R): N 119.981 119.981 114.110 5.871 RESID 91 (R): HA 4.319 4.319 3.742 0.577 RESID 91 (R): CA 53.218 53.218 57.401 -4.183 RESID 91 (R): CB 28.634 28.634 27.882 0.752 RESID 91 (R): H 8.299 8.299 8.168 0.131 RESID 92 (Y): N 121.757 121.757 117.266 4.491 RESID 92 (Y): HA 4.466 4.466 4.812 -0.346 RESID 92 (Y): CA 55.090 55.090 56.208 -1.118 RESID 92 (Y): CB 36.470 36.470 41.813 -5.343 RESID 92 (Y): H 8.182 8.182 8.057 0.125 RESID 93 (G): N 110.707 110.707 107.246 3.461 RESID 93 (G): CA 42.342 42.342 44.786 -2.444 RESID 93 (G): H 7.969 7.969 8.360 -0.391 RESID 94 (R): N 121.504 121.504 119.915 1.589 RESID 94 (R): HA 4.465 4.465 4.822 -0.357 RESID 94 (R): CA 51.049 51.049 53.972 -2.923 RESID 94 (R): H 7.930 7.930 8.558 -0.628 RESID 97 (D): N 120.004 120.004 117.299 2.705 RESID 97 (D): H 8.289 8.289 8.229 0.060 RESID 98 (S): N 115.594 115.594 114.106 1.488 RESID 98 (S): HA 4.348 4.348 4.779 -0.430 RESID 98 (S): CB 61.181 61.181 64.964 -3.783 RESID 98 (S): H 8.128 8.128 7.967 0.161 RESID 99 (H): CB 27.069 27.069 29.207 -2.138 RESID 99 (H): H 8.290 8.290 7.647 0.643 RESID 100 (H): N 120.371 120.371 116.954 3.417 RESID 100 (H): CB 27.050 27.050 29.551 -2.501 RESID 100 (H): H 7.251 7.251 7.930 -0.679 N HA C CA CB H RESID 3 (Y): 7.092 -0.164 ----- -2.620 -3.803 0.153 RESID 4 (G): 2.228 ----- ----- -2.301 ----- 0.913 RESID 5 (R): 0.990 -0.239 ----- -2.458 -5.064 -1.066 RESID 8 (P): ----- -0.126 ----- -2.689 -3.024 ----- RESID 9 (D): 2.171 -0.143 ----- ----- -3.727 -0.329 RESID 10 (V): 5.074 0.428 ----- -2.927 -0.754 -0.020 RESID 11 (E): 2.602 -0.028 ----- -2.865 -2.035 -0.472 RESID 12 (G): 2.428 ----- ----- -2.156 ----- 0.292 RESID 13 (M): -1.314 -0.276 ----- ----- -6.120 0.234 RESID 14 (T): -0.392 -0.254 ----- -1.819 -1.609 -0.229 RESID 15 (S): 5.288 -0.193 ----- -1.912 -3.659 0.876 RESID 16 (L): -0.797 0.570 ----- -3.651 -3.674 0.801 RESID 17 (K): -0.428 -0.390 ----- -1.973 -3.333 0.365 RESID 18 (V): 3.428 0.001 ----- -2.461 -4.719 1.231 RESID 19 (D): 2.723 0.257 ----- -1.454 -2.146 0.607 RESID 20 (N): -3.641 -0.166 ----- -3.122 -3.058 0.006 RESID 21 (L): -7.012 -0.358 ----- -2.233 -4.436 -1.068 RESID 22 (T): -2.219 ----- ----- ----- -2.259 0.076 RESID 23 (Y): 3.413 0.127 ----- -2.883 -2.024 0.615 RESID 24 (R): -3.741 -0.020 ----- -2.293 -3.647 -0.567 RESID 25 (T): 3.753 -0.133 ----- -2.982 -3.194 -0.739 RESID 26 (S): 10.271 0.581 ----- -6.320 -0.991 0.467 RESID 27 (P): ----- -0.254 ----- -2.317 ----- ----- RESID 28 (D): -1.326 -0.096 ----- -3.116 -2.406 -0.631 RESID 29 (T): 1.696 -0.215 ----- -2.461 -3.073 0.089 RESID 30 (L): -2.187 -0.160 ----- -2.721 -1.823 -0.096 RESID 31 (R): -0.566 -0.470 ----- -0.707 -2.312 0.448 RESID 32 (R): -1.506 -0.269 ----- -1.780 ----- -0.007 RESID 33 (V): -2.258 -0.095 ----- -1.498 -2.717 0.281 RESID 34 (F): -0.475 -0.391 ----- 0.918 -4.893 0.495 RESID 35 (E): -1.897 0.820 ----- -4.100 -2.614 -0.236 RESID 36 (K): -0.345 -0.165 ----- -2.889 -2.268 -1.398 RESID 37 (Y): -3.090 -0.043 ----- -3.614 -2.337 -0.145 RESID 38 (G): -1.112 ----- ----- -3.653 ----- -0.629 RESID 39 (R): -3.207 -0.148 ----- -0.276 -5.233 -0.200 RESID 40 (V): 8.804 0.188 ----- -1.529 -2.662 0.330 RESID 41 (G): 0.264 ----- ----- -2.890 ----- 0.834 RESID 42 (D): -1.280 -0.230 ----- ----- -3.327 -0.673 RESID 43 (V): -1.852 0.307 ----- ----- -1.781 -0.697 RESID 44 (Y): 0.928 0.227 ----- -3.555 -2.418 0.966 RESID 45 (I): 8.938 0.099 ----- -1.511 -3.551 -0.022 RESID 46 (P): ----- -0.643 ----- -2.843 ----- ----- RESID 47 (R): 0.655 0.253 ----- ----- -0.673 0.291 RESID 48 (D): 2.892 0.167 ----- -3.296 -0.824 0.325 RESID 49 (R): 6.574 -0.408 ----- ----- -3.736 0.202 RESID 50 (Y): 4.285 -0.399 ----- ----- -2.724 0.869 RESID 51 (T): -3.370 -0.295 ----- -0.875 -2.652 0.453 RESID 52 (K): -2.907 -0.583 ----- -0.677 ----- -0.488 RESID 53 (E): 1.404 -0.484 ----- ----- -3.487 0.131 RESID 54 (S): 3.475 -0.402 ----- -0.255 -3.092 0.129 RESID 55 (R): -0.812 -0.098 ----- ----- -1.983 -0.496 RESID 56 (G): ----- ----- ----- -1.649 ----- 0.378 RESID 57 (F): -1.625 0.645 ----- -3.648 -0.884 -0.266 RESID 58 (A): -4.749 0.693 ----- -3.644 2.108 0.698 RESID 59 (F): -2.500 1.131 ----- -3.076 -2.277 1.062 RESID 60 (V): 2.296 -0.041 ----- -3.047 -1.238 1.308 RESID 61 (R): -1.322 -0.056 ----- -1.945 ----- -0.311 RESID 62 (F): -0.222 0.148 ----- -0.527 -2.004 0.643 RESID 63 (H): 1.164 -0.387 ----- ----- -3.178 -0.049 RESID 64 (D): -0.039 0.116 ----- -2.934 -0.797 1.128 RESID 65 (K): 1.331 -0.217 ----- -1.740 -1.992 -0.090 RESID 66 (R): -0.253 -0.355 ----- -2.152 -2.710 -0.332 RESID 67 (D): 0.647 -0.440 ----- -3.155 -2.457 -0.870 RESID 68 (A): -3.332 -0.845 ----- -3.190 -2.932 -1.151 RESID 69 (E): -2.419 -0.232 ----- -2.784 -3.050 -0.303 RESID 70 (D): 1.376 -0.135 ----- ----- -2.940 0.312 RESID 71 (A): 0.416 0.194 ----- -2.706 -1.210 0.749 RESID 72 (M): 0.130 -0.425 ----- -1.525 -2.508 0.167 RESID 73 (D): -2.052 -0.163 ----- -1.912 -2.564 -0.355 RESID 74 (A): 0.226 -0.348 ----- -0.905 -2.805 0.016 RESID 75 (M): -2.825 0.192 ----- -3.719 ----- 0.658 RESID 76 (D): -1.289 -0.026 ----- -0.814 -2.427 -0.047 RESID 77 (G): 2.832 ----- ----- -3.024 ----- -0.134 RESID 78 (A): 2.106 0.009 ----- -2.498 -1.915 0.298 RESID 79 (V): 1.206 0.809 ----- ----- -2.053 0.182 RESID 80 (L): 8.915 0.205 ----- -4.188 1.535 0.481 RESID 81 (D): 10.469 -0.507 ----- -2.027 -4.598 1.487 RESID 82 (G): -6.288 ----- ----- -2.817 ----- -0.296 RESID 83 (R): 1.805 -0.110 ----- -5.167 -1.186 -0.725 RESID 84 (E): 1.502 -0.010 ----- -3.404 -2.625 0.164 RESID 85 (L): 6.026 0.444 ----- -4.869 -1.879 0.881 RESID 86 (R): 0.978 0.090 ----- -2.183 -3.970 -0.422 RESID 87 (V): 4.085 0.429 ----- -2.330 -3.270 0.285 RESID 88 (Q): 1.452 0.232 ----- -2.436 -0.107 -0.290 RESID 89 (M): 2.118 0.325 ----- ----- -2.804 -0.250 RESID 90 (A): 2.174 0.214 ----- -2.017 -2.397 -0.112 RESID 91 (R): 5.871 0.577 ----- -4.183 0.752 0.131 RESID 92 (Y): 4.491 -0.346 ----- -1.118 -5.343 0.125 RESID 93 (G): 3.461 ----- ----- -2.444 ----- -0.391 RESID 94 (R): 1.589 -0.357 ----- -2.923 ----- -0.628 RESID 97 (D): 2.705 ----- ----- ----- ----- 0.060 RESID 98 (S): 1.488 -0.430 ----- ----- -3.783 0.161 RESID 99 (H): ----- ----- ----- ----- -2.138 0.643 RESID 100 (H): 3.417 ----- ----- ----- -2.501 -0.679 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 90 Average Difference: -0.987 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 99 Average Difference: 0.042 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.749 ppm Count: 76 Average Difference: 2.493 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 2.911 ppm Count: 79 Average Difference: 2.553 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 92 Average Difference: -0.067 +/- 0.583 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 120.761 -4.521 RESID 2 (S): HA 4.389 4.389 4.971 -0.582 RESID 2 (S): CB 61.141 61.141 66.614 -5.473 RESID 2 (S): H 8.111 8.111 8.865 -0.754 RESID 3 (Y): N 121.776 121.776 115.629 6.147 RESID 3 (Y): HA 4.545 4.545 4.977 -0.432 RESID 3 (Y): CA 55.295 55.295 57.184 -1.889 RESID 3 (Y): CB 36.113 36.113 40.456 -4.343 RESID 3 (Y): H 8.062 8.062 8.028 0.034 RESID 4 (G): N 110.102 110.102 107.169 2.933 RESID 4 (G): CA 42.578 42.578 45.257 -2.679 RESID 4 (G): H 8.221 8.221 9.505 -1.284 RESID 5 (R): N 121.307 121.307 119.766 1.541 RESID 5 (R): HA 4.582 4.582 4.842 -0.260 RESID 5 (R): CA 51.020 51.020 53.139 -2.119 RESID 5 (R): CB 27.731 27.731 32.556 -4.825 RESID 5 (R): H 7.967 7.967 8.544 -0.577 RESID 8 (P): HA 4.331 4.331 4.688 -0.357 RESID 8 (P): CA 60.519 60.519 63.055 -2.536 RESID 8 (P): CB 29.290 29.290 33.803 -4.513 RESID 9 (D): N 119.234 119.234 116.299 2.935 RESID 9 (D): HA 4.542 4.542 4.599 -0.057 RESID 9 (D): CB 38.419 38.419 42.972 -4.553 RESID 9 (D): H 8.260 8.260 8.280 -0.020 RESID 10 (V): N 119.005 119.005 115.231 3.774 RESID 10 (V): HA 4.031 4.031 3.656 0.375 RESID 10 (V): CA 60.068 60.068 63.537 -3.469 RESID 10 (V): CB 29.848 29.848 29.822 0.026 RESID 10 (V): H 7.903 7.903 7.979 -0.076 RESID 11 (E): N 122.556 122.556 119.790 2.766 RESID 11 (E): HA 4.132 4.132 4.148 -0.016 RESID 11 (E): CA 54.758 54.758 57.598 -2.840 RESID 11 (E): CB 27.210 27.210 29.364 -2.155 RESID 11 (E): H 8.304 8.304 8.643 -0.339 RESID 12 (G): N 108.250 108.250 104.293 3.957 RESID 12 (G): CA 42.772 42.772 45.084 -2.312 RESID 12 (G): H 8.187 8.187 8.011 0.176 RESID 13 (M): N 118.678 118.678 118.943 -0.265 RESID 13 (M): HA 4.606 4.606 5.207 -0.601 RESID 13 (M): CB 30.713 30.713 37.331 -6.618 RESID 13 (M): H 7.798 7.798 7.370 0.428 RESID 14 (T): N 116.971 116.971 115.724 1.247 RESID 14 (T): HA 4.469 4.469 4.697 -0.228 RESID 14 (T): CA 60.072 60.072 62.023 -1.951 RESID 14 (T): CB 67.533 67.533 71.955 -4.422 RESID 14 (T): H 8.693 8.693 8.062 0.631 RESID 15 (S): N 121.549 121.549 116.066 5.483 RESID 15 (S): HA 5.369 5.369 4.822 0.547 RESID 15 (S): CA 55.530 55.530 58.772 -3.242 RESID 15 (S): CB 62.465 62.465 64.137 -1.672 RESID 15 (S): H 8.813 8.813 8.849 -0.036 RESID 16 (L): N 122.760 122.760 124.517 -1.757 RESID 16 (L): HA 5.115 5.115 4.568 0.547 RESID 16 (L): CA 50.197 50.197 53.605 -3.408 RESID 16 (L): CB 41.621 41.621 44.928 -3.307 RESID 16 (L): H 9.287 9.287 8.404 0.883 RESID 17 (K): N 123.384 123.384 123.161 0.223 RESID 17 (K): HA 4.794 4.794 5.242 -0.448 RESID 17 (K): CA 52.581 52.581 54.565 -1.984 RESID 17 (K): CB 32.253 32.253 35.976 -3.723 RESID 17 (K): H 9.240 9.240 8.881 0.359 RESID 18 (V): N 129.496 129.496 125.595 3.901 RESID 18 (V): HA 4.765 4.765 4.675 0.090 RESID 18 (V): CA 58.230 58.230 60.769 -2.539 RESID 18 (V): CB 30.753 30.753 35.826 -5.073 RESID 18 (V): H 9.194 9.194 7.948 1.246 RESID 19 (D): N 126.148 126.148 124.343 1.805 RESID 19 (D): HA 5.298 5.298 5.120 0.178 RESID 19 (D): CA 50.063 50.063 52.631 -2.568 RESID 19 (D): CB 42.733 42.733 44.808 -2.075 RESID 19 (D): H 9.382 9.382 8.967 0.415 RESID 20 (N): N 113.840 113.840 117.017 -3.177 RESID 20 (N): HA 4.458 4.458 4.628 -0.170 RESID 20 (N): CA 51.127 51.127 54.246 -3.119 RESID 20 (N): CB 35.050 35.050 38.209 -3.159 RESID 20 (N): H 8.736 8.736 8.643 0.093 RESID 21 (L): N 115.267 115.267 122.880 -7.613 RESID 21 (L): HA 4.389 4.389 4.792 -0.403 RESID 21 (L): CA 51.169 51.169 53.723 -2.554 RESID 21 (L): CB 41.175 41.175 45.899 -4.724 RESID 21 (L): H 7.661 7.661 8.520 -0.859 RESID 22 (T): N 111.721 111.721 114.807 -3.086 RESID 22 (T): CB 68.066 68.066 69.448 -1.382 RESID 22 (T): H 8.377 8.377 8.503 -0.126 RESID 23 (Y): N 122.454 122.454 117.506 4.948 RESID 23 (Y): HA 4.308 4.308 4.268 0.040 RESID 23 (Y): CA 56.577 56.577 58.445 -1.868 RESID 23 (Y): CB 34.393 34.393 36.646 -2.253 RESID 23 (Y): H 8.601 8.601 8.026 0.575 RESID 24 (R): N 114.958 114.958 117.813 -2.855 RESID 24 (R): HA 4.214 4.214 4.231 -0.017 RESID 24 (R): CA 53.271 53.271 55.380 -2.109 RESID 24 (R): CB 27.388 27.388 30.988 -3.599 RESID 24 (R): H 7.366 7.366 8.308 -0.942 RESID 25 (T): N 119.016 119.016 115.665 3.351 RESID 25 (T): HA 4.037 4.037 4.094 -0.057 RESID 25 (T): CA 62.031 62.031 64.621 -2.590 RESID 25 (T): CB 65.705 65.705 68.972 -3.267 RESID 25 (T): H 7.356 7.356 8.142 -0.786 RESID 26 (S): N 124.554 124.554 114.142 10.412 RESID 26 (S): HA 4.834 4.834 4.246 0.588 RESID 26 (S): CA 52.978 52.978 58.176 -5.198 RESID 26 (S): CB 61.637 61.637 63.041 -1.404 RESID 26 (S): H 8.404 8.404 7.855 0.549 RESID 27 (P): HA 4.041 4.041 4.288 -0.247 RESID 27 (P): CA 63.077 63.077 65.262 -2.185 RESID 28 (D): N 115.821 115.821 118.526 -2.705 RESID 28 (D): HA 4.373 4.373 4.475 -0.102 RESID 28 (D): CA 54.581 54.581 58.009 -3.428 RESID 28 (D): CB 38.215 38.215 40.032 -1.817 RESID 28 (D): H 8.022 8.022 8.695 -0.673 RESID 29 (T): N 118.403 118.403 117.226 1.177 RESID 29 (T): HA 3.898 3.898 4.126 -0.228 RESID 29 (T): CA 63.704 63.704 66.287 -2.583 RESID 29 (T): CB 65.555 65.555 68.655 -3.100 RESID 29 (T): H 7.791 7.791 7.715 0.076 RESID 30 (L): N 119.247 119.247 121.176 -1.929 RESID 30 (L): HA 4.038 4.038 4.183 -0.145 RESID 30 (L): CA 55.100 55.100 57.847 -2.748 RESID 30 (L): CB 39.802 39.802 41.578 -1.776 RESID 30 (L): H 7.607 7.607 7.626 -0.019 RESID 31 (R): N 118.798 118.798 119.310 -0.512 RESID 31 (R): HA 3.640 3.640 4.101 -0.461 RESID 31 (R): CA 58.315 58.315 59.033 -0.718 RESID 31 (R): CB 27.554 27.554 29.828 -2.274 RESID 31 (R): H 8.547 8.547 8.031 0.516 RESID 32 (R): N 116.038 116.038 117.597 -1.559 RESID 32 (R): HA 4.062 4.062 4.323 -0.261 RESID 32 (R): CA 56.686 56.686 58.496 -1.810 RESID 32 (R): H 7.732 7.732 7.661 0.071 RESID 33 (V): N 115.825 115.825 118.170 -2.345 RESID 33 (V): HA 3.844 3.844 3.919 -0.075 RESID 33 (V): CA 62.730 62.730 64.465 -1.735 RESID 33 (V): CB 29.490 29.490 32.122 -2.632 RESID 33 (V): H 7.837 7.837 7.635 0.202 RESID 34 (F): N 116.175 116.175 116.484 -0.309 RESID 34 (F): HA 4.497 4.497 4.886 -0.389 RESID 34 (F): CA 60.254 60.254 59.406 0.848 RESID 34 (F): CB 36.260 36.260 41.155 -4.895 RESID 34 (F): H 8.194 8.194 7.679 0.515 RESID 35 (E): N 119.377 119.377 121.206 -1.829 RESID 35 (E): HA 5.049 5.049 4.206 0.843 RESID 35 (E): CA 54.911 54.911 58.988 -4.077 RESID 35 (E): CB 26.222 26.222 28.804 -2.582 RESID 35 (E): H 8.669 8.669 8.880 -0.211 RESID 36 (K): N 118.371 118.371 119.499 -1.128 RESID 36 (K): HA 3.872 3.872 3.992 -0.120 RESID 36 (K): CA 55.479 55.479 58.437 -2.958 RESID 36 (K): CB 29.220 29.220 31.383 -2.163 RESID 36 (K): H 6.866 6.866 8.259 -1.393 RESID 37 (Y): N 115.053 115.053 118.158 -3.105 RESID 37 (Y): HA 4.313 4.313 4.341 -0.028 RESID 37 (Y): CA 56.131 56.131 59.795 -3.664 RESID 37 (Y): CB 36.762 36.762 39.049 -2.287 RESID 37 (Y): H 7.637 7.637 7.773 -0.136 RESID 38 (G): N 104.732 104.732 105.973 -1.241 RESID 38 (G): CA 41.693 41.693 45.337 -3.644 RESID 38 (G): H 7.353 7.353 7.995 -0.642 RESID 39 (R): N 115.823 115.823 119.102 -3.279 RESID 39 (R): HA 4.326 4.326 4.469 -0.143 RESID 39 (R): CA 54.564 54.564 54.829 -0.265 RESID 39 (R): CB 27.851 27.851 33.145 -5.294 RESID 39 (R): H 7.975 7.975 8.193 -0.218 RESID 40 (V): N 129.287 129.287 121.100 8.187 RESID 40 (V): HA 3.691 3.691 3.472 0.219 RESID 40 (V): CA 59.277 59.277 60.625 -1.348 RESID 40 (V): CB 30.718 30.718 33.327 -2.609 RESID 40 (V): H 8.826 8.826 8.423 0.403 RESID 41 (G): N 115.247 115.247 115.158 0.089 RESID 41 (G): CA 43.210 43.210 46.161 -2.951 RESID 41 (G): H 9.023 9.023 8.293 0.730 RESID 42 (D): N 117.313 117.313 118.367 -1.054 RESID 42 (D): HA 4.647 4.647 4.817 -0.170 RESID 42 (D): CB 41.581 41.581 45.197 -3.616 RESID 42 (D): H 7.375 7.375 8.128 -0.753 RESID 43 (V): N 121.209 121.209 122.838 -1.629 RESID 43 (V): HA 4.643 4.643 4.334 0.309 RESID 43 (V): CB 32.042 32.042 33.849 -1.807 RESID 43 (V): H 7.799 7.799 8.492 -0.693 RESID 44 (Y): N 127.478 127.478 126.442 1.036 RESID 44 (Y): HA 5.054 5.054 4.807 0.247 RESID 44 (Y): CA 52.893 52.893 56.509 -3.616 RESID 44 (Y): CB 38.774 38.774 41.083 -2.309 RESID 44 (Y): H 9.056 9.056 8.080 0.976 RESID 45 (I): N 128.848 128.848 119.916 8.932 RESID 45 (I): HA 4.397 4.397 4.292 0.105 RESID 45 (I): CA 55.655 55.655 57.165 -1.510 RESID 45 (I): CB 36.370 36.370 39.772 -3.402 RESID 45 (I): H 8.484 8.484 8.496 -0.012 RESID 46 (P): HA 4.059 4.059 4.600 -0.541 RESID 46 (P): CA 59.761 59.761 62.351 -2.590 RESID 47 (R): N 119.796 119.796 118.814 0.982 RESID 47 (R): HA 4.436 4.436 4.108 0.328 RESID 47 (R): CB 29.974 29.974 30.658 -0.684 RESID 47 (R): H 8.131 8.131 7.669 0.462 RESID 48 (D): N 122.427 122.427 120.084 2.343 RESID 48 (D): HA 4.437 4.437 4.440 -0.003 RESID 48 (D): CA 51.648 51.648 55.006 -3.358 RESID 48 (D): CB 40.354 40.354 41.800 -1.446 RESID 48 (D): H 8.511 8.511 8.030 0.481 RESID 49 (R): N 124.150 124.150 118.872 5.278 RESID 49 (R): HA 3.999 3.999 4.455 -0.456 RESID 49 (R): CB 27.658 27.658 31.367 -3.709 RESID 49 (R): H 8.546 8.546 8.188 0.358 RESID 50 (Y): N 118.236 118.236 115.629 2.607 RESID 50 (Y): HA 4.653 4.653 5.053 -0.400 RESID 50 (Y): CB 35.932 35.932 39.298 -3.366 RESID 50 (Y): H 8.376 8.376 8.501 -0.125 RESID 51 (T): N 111.445 111.445 111.553 -0.108 RESID 51 (T): HA 4.306 4.306 4.461 -0.155 RESID 51 (T): CA 59.280 59.280 61.286 -2.006 RESID 51 (T): CB 67.748 67.748 69.493 -1.745 RESID 51 (T): H 8.790 8.790 7.643 1.147 RESID 52 (K): N 115.778 115.778 117.627 -1.849 RESID 52 (K): HA 3.986 3.986 4.012 -0.026 RESID 52 (K): CA 55.190 55.190 57.504 -2.314 RESID 52 (K): H 7.947 7.947 8.484 -0.537 RESID 53 (E): N 118.931 118.931 115.616 3.315 RESID 53 (E): HA 4.322 4.322 4.717 -0.395 RESID 53 (E): CB 28.361 28.361 32.395 -4.035 RESID 53 (E): H 7.881 7.881 7.600 0.281 RESID 54 (S): N 116.268 116.268 113.796 2.472 RESID 54 (S): HA 4.324 4.324 4.710 -0.386 RESID 54 (S): CA 55.543 55.543 56.213 -0.670 RESID 54 (S): CB 61.291 61.291 64.340 -3.049 RESID 54 (S): H 8.472 8.472 8.416 0.056 RESID 55 (R): N 121.084 121.084 121.237 -0.153 RESID 55 (R): HA 4.333 4.333 4.423 -0.090 RESID 55 (R): CB 28.239 28.239 30.285 -2.046 RESID 55 (R): H 8.121 8.121 8.694 -0.573 RESID 56 (G): CA 43.195 43.195 44.909 -1.714 RESID 56 (G): H 8.334 8.334 7.945 0.389 RESID 57 (F): N 113.361 113.361 115.235 -1.874 RESID 57 (F): HA 5.663 5.663 5.054 0.609 RESID 57 (F): CA 51.884 51.884 55.278 -3.394 RESID 57 (F): CB 39.460 39.460 40.497 -1.037 RESID 57 (F): H 6.980 6.980 7.237 -0.257 RESID 58 (A): N 118.350 118.350 123.262 -4.912 RESID 58 (A): HA 4.816 4.816 4.082 0.734 RESID 58 (A): CA 47.169 47.169 50.820 -3.651 RESID 58 (A): CB 23.281 23.281 21.070 2.211 RESID 58 (A): H 8.854 8.854 8.168 0.686 RESID 59 (F): N 116.210 116.210 118.841 -2.631 RESID 59 (F): HA 5.791 5.791 4.658 1.133 RESID 59 (F): CA 53.739 53.739 56.618 -2.879 RESID 59 (F): CB 38.926 38.926 40.895 -1.970 RESID 59 (F): H 9.011 9.011 7.998 1.013 RESID 60 (V): N 123.082 123.082 121.998 1.084 RESID 60 (V): HA 4.347 4.347 4.379 -0.032 RESID 60 (V): CA 58.696 58.696 61.966 -3.270 RESID 60 (V): CB 31.593 31.593 32.536 -0.943 RESID 60 (V): H 8.878 8.878 7.599 1.279 RESID 61 (R): N 125.689 125.689 127.269 -1.580 RESID 61 (R): HA 5.232 5.232 5.143 0.089 RESID 61 (R): CA 52.185 52.185 54.481 -2.296 RESID 61 (R): H 8.649 8.649 9.029 -0.380 RESID 62 (F): N 123.552 123.552 123.538 0.014 RESID 62 (F): HA 4.829 4.829 4.670 0.159 RESID 62 (F): CA 54.999 54.999 55.619 -0.620 RESID 62 (F): CB 39.483 39.483 41.503 -2.020 RESID 62 (F): H 9.152 9.152 8.454 0.698 RESID 63 (H): N 119.487 119.487 117.448 2.039 RESID 63 (H): HA 4.401 4.401 4.753 -0.352 RESID 63 (H): CB 27.417 27.417 30.703 -3.286 RESID 63 (H): H 7.904 7.904 8.006 -0.102 RESID 64 (D): N 119.624 119.624 120.244 -0.620 RESID 64 (D): HA 5.032 5.032 4.914 0.118 RESID 64 (D): CA 50.238 50.238 53.331 -3.094 RESID 64 (D): CB 41.570 41.570 42.734 -1.164 RESID 64 (D): H 9.103 9.103 7.965 1.138 RESID 65 (K): N 127.479 127.479 125.975 1.504 RESID 65 (K): HA 3.860 3.860 4.076 -0.216 RESID 65 (K): CA 57.124 57.124 58.710 -1.586 RESID 65 (K): CB 30.285 30.285 32.330 -2.045 RESID 65 (K): H 8.743 8.743 8.834 -0.091 RESID 66 (R): N 118.795 118.795 119.037 -0.242 RESID 66 (R): HA 4.063 4.063 4.418 -0.355 RESID 66 (R): CA 56.060 56.060 58.515 -2.455 RESID 66 (R): CB 26.773 26.773 29.605 -2.832 RESID 66 (R): H 8.604 8.604 8.946 -0.342 RESID 67 (D): N 119.686 119.686 119.245 0.441 RESID 67 (D): HA 4.202 4.202 4.645 -0.443 RESID 67 (D): CA 54.218 54.218 57.285 -3.067 RESID 67 (D): CB 38.074 38.074 40.563 -2.490 RESID 67 (D): H 7.105 7.105 7.911 -0.806 RESID 68 (A): N 119.709 119.709 122.969 -3.260 RESID 68 (A): HA 2.826 2.826 3.654 -0.828 RESID 68 (A): CA 51.679 51.679 54.853 -3.174 RESID 68 (A): CB 15.590 15.590 18.520 -2.930 RESID 68 (A): H 6.848 6.848 7.945 -1.097 RESID 69 (E): N 117.431 117.431 119.853 -2.422 RESID 69 (E): HA 3.655 3.655 3.886 -0.231 RESID 69 (E): CA 57.169 57.169 59.928 -2.759 RESID 69 (E): CB 26.500 26.500 29.547 -3.046 RESID 69 (E): H 8.008 8.008 8.214 -0.206 RESID 70 (D): N 120.512 120.512 119.190 1.322 RESID 70 (D): HA 4.266 4.266 4.401 -0.135 RESID 70 (D): CB 37.517 37.517 40.419 -2.902 RESID 70 (D): H 8.022 8.022 7.731 0.291 RESID 71 (A): N 122.325 122.325 121.878 0.447 RESID 71 (A): HA 2.785 2.785 2.579 0.206 RESID 71 (A): CA 51.734 51.734 54.406 -2.672 RESID 71 (A): CB 17.148 17.148 18.360 -1.212 RESID 71 (A): H 8.109 8.109 7.381 0.728 RESID 72 (M): N 118.595 118.595 118.603 -0.008 RESID 72 (M): HA 3.657 3.657 4.092 -0.435 RESID 72 (M): CA 57.163 57.163 58.713 -1.550 RESID 72 (M): CB 30.248 30.248 32.784 -2.536 RESID 72 (M): H 8.293 8.293 8.126 0.167 RESID 73 (D): N 117.126 117.126 119.056 -1.930 RESID 73 (D): HA 4.324 4.324 4.469 -0.145 RESID 73 (D): CA 54.048 54.048 56.242 -2.194 RESID 73 (D): CB 38.348 38.348 40.986 -2.639 RESID 73 (D): H 7.784 7.784 8.297 -0.513 RESID 74 (A): N 117.971 117.971 117.308 0.663 RESID 74 (A): HA 4.111 4.111 4.571 -0.460 RESID 74 (A): CA 51.374 51.374 52.333 -0.959 RESID 74 (A): CB 17.653 17.653 19.915 -2.262 RESID 74 (A): H 7.366 7.366 7.319 0.047 RESID 75 (M): N 112.248 112.248 114.868 -2.620 RESID 75 (M): HA 4.756 4.756 4.540 0.216 RESID 75 (M): CA 50.696 50.696 54.518 -3.822 RESID 75 (M): H 8.077 8.077 7.420 0.657 RESID 76 (D): N 120.144 120.144 121.571 -1.427 RESID 76 (D): HA 4.413 4.413 4.446 -0.033 RESID 76 (D): CA 54.930 54.930 55.625 -0.695 RESID 76 (D): CB 38.580 38.580 40.902 -2.322 RESID 76 (D): H 7.915 7.915 8.080 -0.165 RESID 77 (G): N 117.810 117.810 114.516 3.294 RESID 77 (G): CA 42.848 42.848 45.769 -2.921 RESID 77 (G): H 8.680 8.680 8.722 -0.042 RESID 78 (A): N 123.748 123.748 121.558 2.190 RESID 78 (A): HA 4.327 4.327 4.279 0.048 RESID 78 (A): CA 48.968 48.968 51.489 -2.521 RESID 78 (A): CB 17.479 17.479 19.525 -2.046 RESID 78 (A): H 7.918 7.918 7.550 0.368 RESID 79 (V): N 118.622 118.622 118.371 0.251 RESID 79 (V): HA 4.640 4.640 3.739 0.901 RESID 79 (V): CB 29.622 29.622 31.254 -1.632 RESID 79 (V): H 8.091 8.091 7.861 0.230 RESID 80 (L): N 129.451 129.451 119.274 10.177 RESID 80 (L): HA 4.545 4.545 4.322 0.223 RESID 80 (L): CA 51.948 51.948 56.152 -4.204 RESID 80 (L): CB 42.680 42.680 41.372 1.308 RESID 80 (L): H 8.875 8.875 8.465 0.410 RESID 81 (D): N 129.610 129.610 116.410 13.200 RESID 81 (D): HA 4.233 4.233 4.695 -0.462 RESID 81 (D): CA 52.275 52.275 53.936 -1.661 RESID 81 (D): CB 37.258 37.258 41.958 -4.700 RESID 81 (D): H 9.445 9.445 8.066 1.379 RESID 82 (G): N 100.657 100.657 108.926 -8.269 RESID 82 (G): CA 42.885 42.885 45.015 -2.130 RESID 82 (G): H 8.008 8.008 8.253 -0.245 RESID 83 (R): N 120.179 120.179 118.982 1.197 RESID 83 (R): HA 4.546 4.546 4.462 0.084 RESID 83 (R): CA 50.948 50.948 55.528 -4.580 RESID 83 (R): CB 30.568 30.568 32.835 -2.267 RESID 83 (R): H 7.499 7.499 8.044 -0.545 RESID 84 (E): N 121.274 121.274 118.709 2.565 RESID 84 (E): HA 4.319 4.319 4.144 0.175 RESID 84 (E): CA 53.017 53.017 56.879 -3.862 RESID 84 (E): CB 27.189 27.189 29.241 -2.052 RESID 84 (E): H 8.369 8.369 7.924 0.445 RESID 85 (L): N 128.104 128.104 122.622 5.482 RESID 85 (L): HA 4.550 4.550 4.122 0.428 RESID 85 (L): CA 51.786 51.786 56.856 -5.071 RESID 85 (L): CB 40.888 40.888 42.901 -2.013 RESID 85 (L): H 9.356 9.356 8.651 0.705 RESID 86 (R): N 121.349 121.349 120.654 0.695 RESID 86 (R): HA 5.154 5.154 5.098 0.056 RESID 86 (R): CA 51.649 51.649 53.753 -2.104 RESID 86 (R): CB 29.575 29.575 33.420 -3.845 RESID 86 (R): H 7.677 7.677 8.103 -0.426 RESID 87 (V): N 126.888 126.888 123.180 3.708 RESID 87 (V): HA 5.141 5.141 4.711 0.430 RESID 87 (V): CA 58.525 58.525 60.834 -2.309 RESID 87 (V): CB 31.933 31.933 35.383 -3.450 RESID 87 (V): H 9.435 9.435 9.099 0.336 RESID 88 (Q): N 122.184 122.184 120.229 1.955 RESID 88 (Q): HA 4.935 4.935 4.684 0.251 RESID 88 (Q): CA 50.990 50.990 53.444 -2.454 RESID 88 (Q): CB 31.360 31.360 31.543 -0.183 RESID 88 (Q): H 8.520 8.520 8.817 -0.297 RESID 89 (M): N 122.187 122.187 120.358 1.829 RESID 89 (M): HA 4.660 4.660 4.311 0.349 RESID 89 (M): CB 29.398 29.398 31.925 -2.527 RESID 89 (M): H 8.699 8.699 8.963 -0.264 RESID 90 (A): N 127.406 127.406 126.747 0.659 RESID 90 (A): HA 4.449 4.449 4.096 0.353 RESID 90 (A): CA 49.582 49.582 52.326 -2.744 RESID 90 (A): CB 17.798 17.798 20.095 -2.297 RESID 90 (A): H 8.592 8.592 8.726 -0.134 RESID 91 (R): N 119.981 119.981 115.574 4.407 RESID 91 (R): HA 4.319 4.319 3.848 0.471 RESID 91 (R): CA 53.218 53.218 57.157 -3.939 RESID 91 (R): CB 28.634 28.634 27.804 0.830 RESID 91 (R): H 8.299 8.299 7.976 0.323 RESID 92 (Y): N 121.757 121.757 115.735 6.022 RESID 92 (Y): HA 4.466 4.466 4.710 -0.244 RESID 92 (Y): CA 55.090 55.090 56.446 -1.356 RESID 92 (Y): CB 36.470 36.470 38.626 -2.155 RESID 92 (Y): H 8.182 8.182 8.002 0.180 RESID 93 (G): N 110.707 110.707 106.779 3.928 RESID 93 (G): CA 42.342 42.342 44.319 -1.976 RESID 93 (G): H 7.969 7.969 7.828 0.141 RESID 94 (R): N 121.504 121.504 120.187 1.317 RESID 94 (R): HA 4.465 4.465 4.759 -0.294 RESID 94 (R): CA 51.049 51.049 53.257 -2.208 RESID 94 (R): H 7.930 7.930 8.428 -0.498 RESID 97 (D): N 120.004 120.004 118.678 1.326 RESID 97 (D): H 8.289 8.289 8.578 -0.289 RESID 98 (S): N 115.594 115.594 114.840 0.754 RESID 98 (S): HA 4.348 4.348 4.676 -0.328 RESID 98 (S): CB 61.181 61.181 64.972 -3.791 RESID 98 (S): H 8.128 8.128 8.277 -0.149 RESID 99 (H): CB 27.069 27.069 30.418 -3.349 RESID 99 (H): H 8.290 8.290 8.470 -0.180 RESID 100 (H): N 120.371 120.371 117.159 3.212 RESID 100 (H): CB 27.050 27.050 31.117 -4.067 RESID 100 (H): H 7.251 7.251 8.388 -1.137 N HA C CA CB H RESID 3 (Y): 6.147 -0.432 ----- -1.889 -4.343 0.034 RESID 4 (G): 2.933 ----- ----- -2.679 ----- -1.284 RESID 5 (R): 1.541 -0.260 ----- -2.119 -4.825 -0.577 RESID 8 (P): ----- -0.357 ----- -2.536 -4.513 ----- RESID 9 (D): 2.935 -0.057 ----- ----- -4.553 -0.020 RESID 10 (V): 3.774 0.375 ----- -3.469 0.026 -0.076 RESID 11 (E): 2.766 -0.016 ----- -2.840 -2.155 -0.339 RESID 12 (G): 3.957 ----- ----- -2.312 ----- 0.176 RESID 13 (M): -0.265 -0.601 ----- ----- -6.618 0.428 RESID 14 (T): 1.247 -0.228 ----- -1.951 -4.422 0.631 RESID 15 (S): 5.483 0.547 ----- -3.242 -1.672 -0.036 RESID 16 (L): -1.757 0.547 ----- -3.408 -3.307 0.883 RESID 17 (K): 0.223 -0.448 ----- -1.984 -3.723 0.359 RESID 18 (V): 3.901 0.090 ----- -2.539 -5.073 1.246 RESID 19 (D): 1.805 0.178 ----- -2.568 -2.075 0.415 RESID 20 (N): -3.177 -0.170 ----- -3.119 -3.159 0.093 RESID 21 (L): -7.613 -0.403 ----- -2.554 -4.724 -0.859 RESID 22 (T): -3.086 ----- ----- ----- -1.382 -0.126 RESID 23 (Y): 4.948 0.040 ----- -1.868 -2.253 0.575 RESID 24 (R): -2.855 -0.017 ----- -2.109 -3.599 -0.942 RESID 25 (T): 3.351 -0.057 ----- -2.590 -3.267 -0.786 RESID 26 (S): 10.412 0.588 ----- -5.198 -1.404 0.549 RESID 27 (P): ----- -0.247 ----- -2.185 ----- ----- RESID 28 (D): -2.705 -0.102 ----- -3.428 -1.817 -0.673 RESID 29 (T): 1.177 -0.228 ----- -2.583 -3.100 0.076 RESID 30 (L): -1.929 -0.145 ----- -2.748 -1.776 -0.019 RESID 31 (R): -0.512 -0.461 ----- -0.718 -2.274 0.516 RESID 32 (R): -1.559 -0.261 ----- -1.810 ----- 0.071 RESID 33 (V): -2.345 -0.075 ----- -1.735 -2.632 0.202 RESID 34 (F): -0.309 -0.389 ----- 0.848 -4.895 0.515 RESID 35 (E): -1.829 0.843 ----- -4.077 -2.582 -0.211 RESID 36 (K): -1.128 -0.120 ----- -2.958 -2.163 -1.393 RESID 37 (Y): -3.105 -0.028 ----- -3.664 -2.287 -0.136 RESID 38 (G): -1.241 ----- ----- -3.644 ----- -0.642 RESID 39 (R): -3.279 -0.143 ----- -0.265 -5.294 -0.218 RESID 40 (V): 8.187 0.219 ----- -1.348 -2.609 0.403 RESID 41 (G): 0.089 ----- ----- -2.951 ----- 0.730 RESID 42 (D): -1.054 -0.170 ----- ----- -3.616 -0.753 RESID 43 (V): -1.629 0.309 ----- ----- -1.807 -0.693 RESID 44 (Y): 1.036 0.247 ----- -3.616 -2.309 0.976 RESID 45 (I): 8.932 0.105 ----- -1.510 -3.402 -0.012 RESID 46 (P): ----- -0.541 ----- -2.590 ----- ----- RESID 47 (R): 0.982 0.328 ----- ----- -0.684 0.462 RESID 48 (D): 2.343 -0.003 ----- -3.358 -1.446 0.481 RESID 49 (R): 5.278 -0.456 ----- ----- -3.709 0.358 RESID 50 (Y): 2.607 -0.400 ----- ----- -3.366 -0.125 RESID 51 (T): -0.108 -0.155 ----- -2.006 -1.745 1.147 RESID 52 (K): -1.849 -0.026 ----- -2.314 ----- -0.537 RESID 53 (E): 3.315 -0.395 ----- ----- -4.035 0.281 RESID 54 (S): 2.472 -0.386 ----- -0.670 -3.049 0.056 RESID 55 (R): -0.153 -0.090 ----- ----- -2.046 -0.573 RESID 56 (G): ----- ----- ----- -1.714 ----- 0.389 RESID 57 (F): -1.874 0.609 ----- -3.394 -1.037 -0.257 RESID 58 (A): -4.912 0.734 ----- -3.651 2.211 0.686 RESID 59 (F): -2.631 1.133 ----- -2.879 -1.970 1.013 RESID 60 (V): 1.084 -0.032 ----- -3.270 -0.943 1.279 RESID 61 (R): -1.580 0.089 ----- -2.296 ----- -0.380 RESID 62 (F): 0.014 0.159 ----- -0.620 -2.020 0.698 RESID 63 (H): 2.039 -0.352 ----- ----- -3.286 -0.102 RESID 64 (D): -0.620 0.118 ----- -3.094 -1.164 1.138 RESID 65 (K): 1.504 -0.216 ----- -1.586 -2.045 -0.091 RESID 66 (R): -0.242 -0.355 ----- -2.455 -2.832 -0.342 RESID 67 (D): 0.441 -0.443 ----- -3.067 -2.490 -0.806 RESID 68 (A): -3.260 -0.828 ----- -3.174 -2.930 -1.097 RESID 69 (E): -2.422 -0.231 ----- -2.759 -3.046 -0.206 RESID 70 (D): 1.322 -0.135 ----- ----- -2.902 0.291 RESID 71 (A): 0.447 0.206 ----- -2.672 -1.212 0.728 RESID 72 (M): -0.008 -0.435 ----- -1.550 -2.536 0.167 RESID 73 (D): -1.930 -0.145 ----- -2.194 -2.639 -0.513 RESID 74 (A): 0.663 -0.460 ----- -0.959 -2.262 0.047 RESID 75 (M): -2.620 0.216 ----- -3.822 ----- 0.657 RESID 76 (D): -1.427 -0.033 ----- -0.695 -2.322 -0.165 RESID 77 (G): 3.294 ----- ----- -2.921 ----- -0.042 RESID 78 (A): 2.190 0.048 ----- -2.521 -2.046 0.368 RESID 79 (V): 0.251 0.901 ----- ----- -1.632 0.230 RESID 80 (L): 10.177 0.223 ----- -4.204 1.308 0.410 RESID 81 (D): 13.200 -0.462 ----- -1.661 -4.700 1.379 RESID 82 (G): -8.269 ----- ----- -2.130 ----- -0.245 RESID 83 (R): 1.197 0.084 ----- -4.580 -2.267 -0.545 RESID 84 (E): 2.565 0.175 ----- -3.862 -2.052 0.445 RESID 85 (L): 5.482 0.428 ----- -5.071 -2.013 0.705 RESID 86 (R): 0.695 0.056 ----- -2.104 -3.845 -0.426 RESID 87 (V): 3.708 0.430 ----- -2.309 -3.450 0.336 RESID 88 (Q): 1.955 0.251 ----- -2.454 -0.183 -0.297 RESID 89 (M): 1.829 0.349 ----- ----- -2.527 -0.264 RESID 90 (A): 0.659 0.353 ----- -2.744 -2.297 -0.134 RESID 91 (R): 4.407 0.471 ----- -3.939 0.830 0.323 RESID 92 (Y): 6.022 -0.244 ----- -1.356 -2.155 0.180 RESID 93 (G): 3.928 ----- ----- -1.976 ----- 0.141 RESID 94 (R): 1.317 -0.294 ----- -2.208 ----- -0.498 RESID 97 (D): 1.326 ----- ----- ----- ----- -0.289 RESID 98 (S): 0.754 -0.328 ----- ----- -3.791 -0.149 RESID 99 (H): ----- ----- ----- ----- -3.349 -0.180 RESID 100 (H): 3.212 ----- ----- ----- -4.067 -1.137 DATA CS_STAT_INFO N RMS: 3.717 ppm Count: 90 Average Difference: -0.975 +/- 3.607 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 99 Average Difference: 0.028 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.741 ppm Count: 76 Average Difference: 2.529 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 3.035 ppm Count: 79 Average Difference: 2.643 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 92 Average Difference: -0.036 +/- 0.591 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 114.845 1.395 RESID 2 (S): HA 4.389 4.389 4.849 -0.460 RESID 2 (S): CB 61.141 61.141 65.330 -4.189 RESID 2 (S): H 8.111 8.111 7.989 0.122 RESID 3 (Y): N 121.776 121.776 118.900 2.876 RESID 3 (Y): HA 4.545 4.545 4.647 -0.102 RESID 3 (Y): CA 55.295 55.295 58.150 -2.855 RESID 3 (Y): CB 36.113 36.113 39.104 -2.991 RESID 3 (Y): H 8.062 8.062 8.416 -0.354 RESID 4 (G): N 110.102 110.102 105.862 4.240 RESID 4 (G): CA 42.578 42.578 44.629 -2.051 RESID 4 (G): H 8.221 8.221 8.072 0.149 RESID 5 (R): N 121.307 121.307 120.850 0.457 RESID 5 (R): HA 4.582 4.582 4.492 0.090 RESID 5 (R): CA 51.020 51.020 55.389 -4.369 RESID 5 (R): CB 27.731 27.731 29.700 -1.968 RESID 5 (R): H 7.967 7.967 8.183 -0.216 RESID 8 (P): HA 4.331 4.331 4.510 -0.179 RESID 8 (P): CA 60.519 60.519 62.701 -2.182 RESID 8 (P): CB 29.290 29.290 32.343 -3.053 RESID 9 (D): N 119.234 119.234 117.747 1.487 RESID 9 (D): HA 4.542 4.542 4.502 0.040 RESID 9 (D): CB 38.419 38.419 41.122 -2.703 RESID 9 (D): H 8.260 8.260 8.271 -0.011 RESID 10 (V): N 119.005 119.005 112.407 6.598 RESID 10 (V): HA 4.031 4.031 3.698 0.333 RESID 10 (V): CA 60.068 60.068 63.408 -3.341 RESID 10 (V): CB 29.848 29.848 30.630 -0.782 RESID 10 (V): H 7.903 7.903 7.791 0.112 RESID 11 (E): N 122.556 122.556 119.849 2.707 RESID 11 (E): HA 4.132 4.132 4.159 -0.027 RESID 11 (E): CA 54.758 54.758 57.709 -2.951 RESID 11 (E): CB 27.210 27.210 28.986 -1.776 RESID 11 (E): H 8.304 8.304 8.720 -0.416 RESID 12 (G): N 108.250 108.250 105.078 3.172 RESID 12 (G): CA 42.772 42.772 45.089 -2.317 RESID 12 (G): H 8.187 8.187 8.061 0.126 RESID 13 (M): N 118.678 118.678 118.687 -0.009 RESID 13 (M): HA 4.606 4.606 4.840 -0.234 RESID 13 (M): CB 30.713 30.713 35.887 -5.174 RESID 13 (M): H 7.798 7.798 7.459 0.339 RESID 14 (T): N 116.971 116.971 115.004 1.967 RESID 14 (T): HA 4.469 4.469 4.598 -0.129 RESID 14 (T): CA 60.072 60.072 62.501 -2.429 RESID 14 (T): CB 67.533 67.533 71.305 -3.772 RESID 14 (T): H 8.693 8.693 9.090 -0.397 RESID 15 (S): N 121.549 121.549 119.807 1.742 RESID 15 (S): HA 5.369 5.369 5.064 0.305 RESID 15 (S): CA 55.530 55.530 59.589 -4.059 RESID 15 (S): CB 62.465 62.465 64.363 -1.898 RESID 15 (S): H 8.813 8.813 8.062 0.751 RESID 16 (L): N 122.760 122.760 124.917 -2.157 RESID 16 (L): HA 5.115 5.115 4.462 0.653 RESID 16 (L): CA 50.197 50.197 54.074 -3.877 RESID 16 (L): CB 41.621 41.621 44.601 -2.980 RESID 16 (L): H 9.287 9.287 8.324 0.963 RESID 17 (K): N 123.384 123.384 123.355 0.029 RESID 17 (K): HA 4.794 4.794 5.209 -0.415 RESID 17 (K): CA 52.581 52.581 54.534 -1.953 RESID 17 (K): CB 32.253 32.253 35.764 -3.511 RESID 17 (K): H 9.240 9.240 8.731 0.509 RESID 18 (V): N 129.496 129.496 125.237 4.259 RESID 18 (V): HA 4.765 4.765 4.766 -0.001 RESID 18 (V): CA 58.230 58.230 60.594 -2.364 RESID 18 (V): CB 30.753 30.753 35.758 -5.005 RESID 18 (V): H 9.194 9.194 7.937 1.257 RESID 19 (D): N 126.148 126.148 124.487 1.661 RESID 19 (D): HA 5.298 5.298 4.999 0.299 RESID 19 (D): CA 50.063 50.063 52.717 -2.654 RESID 19 (D): CB 42.733 42.733 44.796 -2.063 RESID 19 (D): H 9.382 9.382 8.927 0.455 RESID 20 (N): N 113.840 113.840 117.957 -4.117 RESID 20 (N): HA 4.458 4.458 4.686 -0.228 RESID 20 (N): CA 51.127 51.127 53.983 -2.856 RESID 20 (N): CB 35.050 35.050 37.945 -2.895 RESID 20 (N): H 8.736 8.736 8.559 0.177 RESID 21 (L): N 115.267 115.267 122.154 -6.887 RESID 21 (L): HA 4.389 4.389 4.773 -0.384 RESID 21 (L): CA 51.169 51.169 53.586 -2.417 RESID 21 (L): CB 41.175 41.175 45.335 -4.160 RESID 21 (L): H 7.661 7.661 8.623 -0.962 RESID 22 (T): N 111.721 111.721 114.416 -2.695 RESID 22 (T): CB 68.066 68.066 69.296 -1.230 RESID 22 (T): H 8.377 8.377 8.470 -0.093 RESID 23 (Y): N 122.454 122.454 116.843 5.611 RESID 23 (Y): HA 4.308 4.308 4.238 0.070 RESID 23 (Y): CA 56.577 56.577 59.048 -2.471 RESID 23 (Y): CB 34.393 34.393 36.506 -2.113 RESID 23 (Y): H 8.601 8.601 7.951 0.650 RESID 24 (R): N 114.958 114.958 118.283 -3.325 RESID 24 (R): HA 4.214 4.214 4.340 -0.126 RESID 24 (R): CA 53.271 53.271 55.600 -2.329 RESID 24 (R): CB 27.388 27.388 30.460 -3.072 RESID 24 (R): H 7.366 7.366 7.981 -0.615 RESID 25 (T): N 119.016 119.016 115.074 3.942 RESID 25 (T): HA 4.037 4.037 4.096 -0.059 RESID 25 (T): CA 62.031 62.031 64.767 -2.736 RESID 25 (T): CB 65.705 65.705 68.870 -3.165 RESID 25 (T): H 7.356 7.356 7.994 -0.638 RESID 26 (S): N 124.554 124.554 113.983 10.571 RESID 26 (S): HA 4.834 4.834 4.221 0.613 RESID 26 (S): CA 52.978 52.978 58.232 -5.254 RESID 26 (S): CB 61.637 61.637 63.023 -1.386 RESID 26 (S): H 8.404 8.404 7.828 0.576 RESID 27 (P): HA 4.041 4.041 4.297 -0.256 RESID 27 (P): CA 63.077 63.077 65.470 -2.393 RESID 28 (D): N 115.821 115.821 117.540 -1.719 RESID 28 (D): HA 4.373 4.373 4.477 -0.104 RESID 28 (D): CA 54.581 54.581 57.683 -3.102 RESID 28 (D): CB 38.215 38.215 40.727 -2.511 RESID 28 (D): H 8.022 8.022 8.609 -0.587 RESID 29 (T): N 118.403 118.403 116.256 2.147 RESID 29 (T): HA 3.898 3.898 4.043 -0.145 RESID 29 (T): CA 63.704 63.704 66.101 -2.397 RESID 29 (T): CB 65.555 65.555 68.810 -3.255 RESID 29 (T): H 7.791 7.791 7.610 0.181 RESID 30 (L): N 119.247 119.247 121.335 -2.088 RESID 30 (L): HA 4.038 4.038 4.171 -0.133 RESID 30 (L): CA 55.100 55.100 57.835 -2.735 RESID 30 (L): CB 39.802 39.802 41.678 -1.876 RESID 30 (L): H 7.607 7.607 7.632 -0.025 RESID 31 (R): N 118.798 118.798 119.324 -0.526 RESID 31 (R): HA 3.640 3.640 4.103 -0.463 RESID 31 (R): CA 58.315 58.315 59.016 -0.701 RESID 31 (R): CB 27.554 27.554 29.876 -2.322 RESID 31 (R): H 8.547 8.547 8.135 0.412 RESID 32 (R): N 116.038 116.038 117.522 -1.484 RESID 32 (R): HA 4.062 4.062 4.339 -0.277 RESID 32 (R): CA 56.686 56.686 58.455 -1.769 RESID 32 (R): H 7.732 7.732 7.739 -0.007 RESID 33 (V): N 115.825 115.825 118.168 -2.343 RESID 33 (V): HA 3.844 3.844 3.938 -0.094 RESID 33 (V): CA 62.730 62.730 64.341 -1.611 RESID 33 (V): CB 29.490 29.490 32.477 -2.987 RESID 33 (V): H 7.837 7.837 7.510 0.328 RESID 34 (F): N 116.175 116.175 116.625 -0.450 RESID 34 (F): HA 4.497 4.497 4.911 -0.414 RESID 34 (F): CA 60.254 60.254 59.495 0.759 RESID 34 (F): CB 36.260 36.260 41.303 -5.043 RESID 34 (F): H 8.194 8.194 7.693 0.501 RESID 35 (E): N 119.377 119.377 121.295 -1.918 RESID 35 (E): HA 5.049 5.049 4.240 0.809 RESID 35 (E): CA 54.911 54.911 58.899 -3.988 RESID 35 (E): CB 26.222 26.222 28.914 -2.692 RESID 35 (E): H 8.669 8.669 8.865 -0.196 RESID 36 (K): N 118.371 118.371 119.435 -1.064 RESID 36 (K): HA 3.872 3.872 4.005 -0.133 RESID 36 (K): CA 55.479 55.479 58.425 -2.946 RESID 36 (K): CB 29.220 29.220 31.415 -2.195 RESID 36 (K): H 6.866 6.866 8.273 -1.407 RESID 37 (Y): N 115.053 115.053 118.120 -3.067 RESID 37 (Y): HA 4.313 4.313 4.355 -0.042 RESID 37 (Y): CA 56.131 56.131 59.805 -3.674 RESID 37 (Y): CB 36.762 36.762 39.102 -2.340 RESID 37 (Y): H 7.637 7.637 7.823 -0.186 RESID 38 (G): N 104.732 104.732 105.735 -1.003 RESID 38 (G): CA 41.693 41.693 45.360 -3.667 RESID 38 (G): H 7.353 7.353 7.979 -0.626 RESID 39 (R): N 115.823 115.823 118.891 -3.068 RESID 39 (R): HA 4.326 4.326 4.451 -0.125 RESID 39 (R): CA 54.564 54.564 55.598 -1.034 RESID 39 (R): CB 27.851 27.851 33.255 -5.404 RESID 39 (R): H 7.975 7.975 8.135 -0.160 RESID 40 (V): N 129.287 129.287 120.237 9.050 RESID 40 (V): HA 3.691 3.691 3.480 0.211 RESID 40 (V): CA 59.277 59.277 61.032 -1.755 RESID 40 (V): CB 30.718 30.718 33.749 -3.031 RESID 40 (V): H 8.826 8.826 8.413 0.413 RESID 41 (G): N 115.247 115.247 115.451 -0.204 RESID 41 (G): CA 43.210 43.210 46.102 -2.892 RESID 41 (G): H 9.023 9.023 8.163 0.860 RESID 42 (D): N 117.313 117.313 118.573 -1.260 RESID 42 (D): HA 4.647 4.647 4.874 -0.227 RESID 42 (D): CB 41.581 41.581 44.853 -3.272 RESID 42 (D): H 7.375 7.375 8.092 -0.717 RESID 43 (V): N 121.209 121.209 122.960 -1.751 RESID 43 (V): HA 4.643 4.643 4.331 0.312 RESID 43 (V): CB 32.042 32.042 33.856 -1.814 RESID 43 (V): H 7.799 7.799 8.487 -0.688 RESID 44 (Y): N 127.478 127.478 126.447 1.031 RESID 44 (Y): HA 5.054 5.054 4.821 0.233 RESID 44 (Y): CA 52.893 52.893 56.411 -3.518 RESID 44 (Y): CB 38.774 38.774 41.123 -2.349 RESID 44 (Y): H 9.056 9.056 8.086 0.970 RESID 45 (I): N 128.848 128.848 120.037 8.811 RESID 45 (I): HA 4.397 4.397 4.284 0.113 RESID 45 (I): CA 55.655 55.655 57.108 -1.452 RESID 45 (I): CB 36.370 36.370 39.966 -3.596 RESID 45 (I): H 8.484 8.484 8.497 -0.013 RESID 46 (P): HA 4.059 4.059 4.649 -0.590 RESID 46 (P): CA 59.761 59.761 62.505 -2.744 RESID 47 (R): N 119.796 119.796 120.625 -0.829 RESID 47 (R): HA 4.436 4.436 4.119 0.317 RESID 47 (R): CB 29.974 29.974 30.946 -0.972 RESID 47 (R): H 8.131 8.131 8.054 0.077 RESID 48 (D): N 122.427 122.427 119.147 3.280 RESID 48 (D): HA 4.437 4.437 4.334 0.103 RESID 48 (D): CA 51.648 51.648 55.169 -3.521 RESID 48 (D): CB 40.354 40.354 41.355 -1.001 RESID 48 (D): H 8.511 8.511 8.245 0.266 RESID 49 (R): N 124.150 124.150 118.215 5.935 RESID 49 (R): HA 3.999 3.999 4.386 -0.387 RESID 49 (R): CB 27.658 27.658 31.612 -3.954 RESID 49 (R): H 8.546 8.546 8.293 0.253 RESID 50 (Y): N 118.236 118.236 114.385 3.851 RESID 50 (Y): HA 4.653 4.653 5.073 -0.420 RESID 50 (Y): CB 35.932 35.932 38.670 -2.738 RESID 50 (Y): H 8.376 8.376 7.376 1.000 RESID 51 (T): N 111.445 111.445 114.702 -3.257 RESID 51 (T): HA 4.306 4.306 4.702 -0.396 RESID 51 (T): CA 59.280 59.280 60.483 -1.203 RESID 51 (T): CB 67.748 67.748 70.831 -3.083 RESID 51 (T): H 8.790 8.790 8.491 0.299 RESID 52 (K): N 115.778 115.778 118.552 -2.774 RESID 52 (K): HA 3.986 3.986 4.655 -0.669 RESID 52 (K): CA 55.190 55.190 55.690 -0.500 RESID 52 (K): H 7.947 7.947 8.505 -0.558 RESID 53 (E): N 118.931 118.931 117.908 1.023 RESID 53 (E): HA 4.322 4.322 4.779 -0.457 RESID 53 (E): CB 28.361 28.361 31.613 -3.252 RESID 53 (E): H 7.881 7.881 7.675 0.206 RESID 54 (S): N 116.268 116.268 113.584 2.684 RESID 54 (S): HA 4.324 4.324 4.706 -0.382 RESID 54 (S): CA 55.543 55.543 56.362 -0.819 RESID 54 (S): CB 61.291 61.291 65.653 -4.362 RESID 54 (S): H 8.472 8.472 8.371 0.101 RESID 55 (R): N 121.084 121.084 120.757 0.327 RESID 55 (R): HA 4.333 4.333 4.384 -0.051 RESID 55 (R): CB 28.239 28.239 30.279 -2.040 RESID 55 (R): H 8.121 8.121 8.623 -0.502 RESID 56 (G): CA 43.195 43.195 45.147 -1.952 RESID 56 (G): H 8.334 8.334 8.474 -0.140 RESID 57 (F): N 113.361 113.361 114.042 -0.681 RESID 57 (F): HA 5.663 5.663 5.037 0.626 RESID 57 (F): CA 51.884 51.884 54.585 -2.701 RESID 57 (F): CB 39.460 39.460 40.772 -1.312 RESID 57 (F): H 6.980 6.980 7.418 -0.438 RESID 58 (A): N 118.350 118.350 123.282 -4.932 RESID 58 (A): HA 4.816 4.816 4.513 0.303 RESID 58 (A): CA 47.169 47.169 50.630 -3.461 RESID 58 (A): CB 23.281 23.281 21.367 1.914 RESID 58 (A): H 8.854 8.854 8.095 0.759 RESID 59 (F): N 116.210 116.210 118.934 -2.724 RESID 59 (F): HA 5.791 5.791 4.653 1.138 RESID 59 (F): CA 53.739 53.739 56.703 -2.964 RESID 59 (F): CB 38.926 38.926 41.111 -2.185 RESID 59 (F): H 9.011 9.011 7.998 1.013 RESID 60 (V): N 123.082 123.082 121.985 1.097 RESID 60 (V): HA 4.347 4.347 4.383 -0.036 RESID 60 (V): CA 58.696 58.696 61.935 -3.239 RESID 60 (V): CB 31.593 31.593 32.534 -0.941 RESID 60 (V): H 8.878 8.878 7.600 1.278 RESID 61 (R): N 125.689 125.689 127.383 -1.694 RESID 61 (R): HA 5.232 5.232 5.217 0.015 RESID 61 (R): CA 52.185 52.185 54.264 -2.079 RESID 61 (R): H 8.649 8.649 8.956 -0.307 RESID 62 (F): N 123.552 123.552 124.030 -0.478 RESID 62 (F): HA 4.829 4.829 4.713 0.116 RESID 62 (F): CA 54.999 54.999 55.367 -0.368 RESID 62 (F): CB 39.483 39.483 41.296 -1.813 RESID 62 (F): H 9.152 9.152 8.532 0.620 RESID 63 (H): N 119.487 119.487 119.202 0.285 RESID 63 (H): HA 4.401 4.401 4.639 -0.238 RESID 63 (H): CB 27.417 27.417 30.287 -2.870 RESID 63 (H): H 7.904 7.904 8.109 -0.205 RESID 64 (D): N 119.624 119.624 119.782 -0.158 RESID 64 (D): HA 5.032 5.032 4.915 0.117 RESID 64 (D): CA 50.238 50.238 53.227 -2.989 RESID 64 (D): CB 41.570 41.570 42.677 -1.107 RESID 64 (D): H 9.103 9.103 7.911 1.192 RESID 65 (K): N 127.479 127.479 125.813 1.666 RESID 65 (K): HA 3.860 3.860 4.151 -0.291 RESID 65 (K): CA 57.124 57.124 58.815 -1.691 RESID 65 (K): CB 30.285 30.285 32.261 -1.976 RESID 65 (K): H 8.743 8.743 8.836 -0.093 RESID 66 (R): N 118.795 118.795 118.967 -0.172 RESID 66 (R): HA 4.063 4.063 4.404 -0.341 RESID 66 (R): CA 56.060 56.060 58.672 -2.612 RESID 66 (R): CB 26.773 26.773 29.579 -2.806 RESID 66 (R): H 8.604 8.604 8.893 -0.289 RESID 67 (D): N 119.686 119.686 119.298 0.388 RESID 67 (D): HA 4.202 4.202 4.663 -0.461 RESID 67 (D): CA 54.218 54.218 57.154 -2.936 RESID 67 (D): CB 38.074 38.074 40.574 -2.499 RESID 67 (D): H 7.105 7.105 7.925 -0.820 RESID 68 (A): N 119.709 119.709 123.020 -3.311 RESID 68 (A): HA 2.826 2.826 3.710 -0.884 RESID 68 (A): CA 51.679 51.679 54.807 -3.128 RESID 68 (A): CB 15.590 15.590 18.545 -2.955 RESID 68 (A): H 6.848 6.848 7.909 -1.061 RESID 69 (E): N 117.431 117.431 119.969 -2.538 RESID 69 (E): HA 3.655 3.655 3.892 -0.237 RESID 69 (E): CA 57.169 57.169 59.996 -2.827 RESID 69 (E): CB 26.500 26.500 29.543 -3.043 RESID 69 (E): H 8.008 8.008 8.381 -0.373 RESID 70 (D): N 120.512 120.512 119.131 1.381 RESID 70 (D): HA 4.266 4.266 4.418 -0.152 RESID 70 (D): CB 37.517 37.517 40.529 -3.012 RESID 70 (D): H 8.022 8.022 7.711 0.311 RESID 71 (A): N 122.325 122.325 121.971 0.354 RESID 71 (A): HA 2.785 2.785 2.601 0.184 RESID 71 (A): CA 51.734 51.734 54.441 -2.707 RESID 71 (A): CB 17.148 17.148 18.343 -1.195 RESID 71 (A): H 8.109 8.109 7.400 0.709 RESID 72 (M): N 118.595 118.595 118.504 0.091 RESID 72 (M): HA 3.657 3.657 4.080 -0.423 RESID 72 (M): CA 57.163 57.163 58.724 -1.561 RESID 72 (M): CB 30.248 30.248 32.752 -2.505 RESID 72 (M): H 8.293 8.293 8.122 0.171 RESID 73 (D): N 117.126 117.126 118.961 -1.835 RESID 73 (D): HA 4.324 4.324 4.649 -0.325 RESID 73 (D): CA 54.048 54.048 56.360 -2.312 RESID 73 (D): CB 38.348 38.348 41.082 -2.734 RESID 73 (D): H 7.784 7.784 8.164 -0.380 RESID 74 (A): N 117.971 117.971 117.540 0.431 RESID 74 (A): HA 4.111 4.111 4.673 -0.562 RESID 74 (A): CA 51.374 51.374 52.085 -0.711 RESID 74 (A): CB 17.653 17.653 19.957 -2.304 RESID 74 (A): H 7.366 7.366 7.353 0.013 RESID 75 (M): N 112.248 112.248 114.758 -2.510 RESID 75 (M): HA 4.756 4.756 4.546 0.210 RESID 75 (M): CA 50.696 50.696 54.379 -3.683 RESID 75 (M): H 8.077 8.077 7.426 0.651 RESID 76 (D): N 120.144 120.144 121.542 -1.398 RESID 76 (D): HA 4.413 4.413 4.415 -0.002 RESID 76 (D): CA 54.930 54.930 55.950 -1.020 RESID 76 (D): CB 38.580 38.580 41.067 -2.487 RESID 76 (D): H 7.915 7.915 7.942 -0.027 RESID 77 (G): N 117.810 117.810 114.401 3.409 RESID 77 (G): CA 42.848 42.848 45.853 -3.005 RESID 77 (G): H 8.680 8.680 8.656 0.024 RESID 78 (A): N 123.748 123.748 121.473 2.275 RESID 78 (A): HA 4.327 4.327 4.275 0.052 RESID 78 (A): CA 48.968 48.968 51.227 -2.259 RESID 78 (A): CB 17.479 17.479 19.382 -1.903 RESID 78 (A): H 7.918 7.918 7.584 0.334 RESID 79 (V): N 118.622 118.622 117.347 1.275 RESID 79 (V): HA 4.640 4.640 3.835 0.805 RESID 79 (V): CB 29.622 29.622 31.475 -1.853 RESID 79 (V): H 8.091 8.091 7.840 0.251 RESID 80 (L): N 129.451 129.451 120.778 8.673 RESID 80 (L): HA 4.545 4.545 4.231 0.314 RESID 80 (L): CA 51.948 51.948 56.799 -4.851 RESID 80 (L): CB 42.680 42.680 41.483 1.197 RESID 80 (L): H 8.875 8.875 8.394 0.481 RESID 81 (D): N 129.610 129.610 118.041 11.569 RESID 81 (D): HA 4.233 4.233 4.775 -0.542 RESID 81 (D): CA 52.275 52.275 55.652 -3.377 RESID 81 (D): CB 37.258 37.258 42.689 -5.431 RESID 81 (D): H 9.445 9.445 8.233 1.212 RESID 82 (G): N 100.657 100.657 107.310 -6.653 RESID 82 (G): CA 42.885 42.885 45.072 -2.187 RESID 82 (G): H 8.008 8.008 8.239 -0.231 RESID 83 (R): N 120.179 120.179 118.487 1.692 RESID 83 (R): HA 4.546 4.546 4.646 -0.100 RESID 83 (R): CA 50.948 50.948 55.973 -5.025 RESID 83 (R): CB 30.568 30.568 31.720 -1.152 RESID 83 (R): H 7.499 7.499 8.210 -0.711 RESID 84 (E): N 121.274 121.274 118.817 2.457 RESID 84 (E): HA 4.319 4.319 4.212 0.107 RESID 84 (E): CA 53.017 53.017 56.306 -3.289 RESID 84 (E): CB 27.189 27.189 29.832 -2.643 RESID 84 (E): H 8.369 8.369 8.031 0.338 RESID 85 (L): N 128.104 128.104 122.916 5.188 RESID 85 (L): HA 4.550 4.550 4.125 0.425 RESID 85 (L): CA 51.786 51.786 56.296 -4.510 RESID 85 (L): CB 40.888 40.888 43.017 -2.129 RESID 85 (L): H 9.356 9.356 8.446 0.910 RESID 86 (R): N 121.349 121.349 120.604 0.745 RESID 86 (R): HA 5.154 5.154 5.048 0.106 RESID 86 (R): CA 51.649 51.649 53.793 -2.144 RESID 86 (R): CB 29.575 29.575 32.812 -3.237 RESID 86 (R): H 7.677 7.677 8.576 -0.899 RESID 87 (V): N 126.888 126.888 122.544 4.344 RESID 87 (V): HA 5.141 5.141 4.788 0.353 RESID 87 (V): CA 58.525 58.525 61.101 -2.576 RESID 87 (V): CB 31.933 31.933 35.081 -3.148 RESID 87 (V): H 9.435 9.435 8.962 0.473 RESID 88 (Q): N 122.184 122.184 122.144 0.040 RESID 88 (Q): HA 4.935 4.935 4.747 0.188 RESID 88 (Q): CA 50.990 50.990 53.874 -2.884 RESID 88 (Q): CB 31.360 31.360 32.266 -0.906 RESID 88 (Q): H 8.520 8.520 8.910 -0.390 RESID 89 (M): N 122.187 122.187 120.151 2.036 RESID 89 (M): HA 4.660 4.660 4.276 0.384 RESID 89 (M): CB 29.398 29.398 32.393 -2.995 RESID 89 (M): H 8.699 8.699 9.031 -0.332 RESID 90 (A): N 127.406 127.406 124.803 2.603 RESID 90 (A): HA 4.449 4.449 4.108 0.341 RESID 90 (A): CA 49.582 49.582 52.238 -2.656 RESID 90 (A): CB 17.798 17.798 19.078 -1.280 RESID 90 (A): H 8.592 8.592 8.568 0.024 RESID 91 (R): N 119.981 119.981 114.272 5.709 RESID 91 (R): HA 4.319 4.319 3.824 0.495 RESID 91 (R): CA 53.218 53.218 57.285 -4.067 RESID 91 (R): CB 28.634 28.634 26.858 1.776 RESID 91 (R): H 8.299 8.299 8.248 0.051 RESID 92 (Y): N 121.757 121.757 117.920 3.837 RESID 92 (Y): HA 4.466 4.466 4.837 -0.371 RESID 92 (Y): CA 55.090 55.090 56.676 -1.586 RESID 92 (Y): CB 36.470 36.470 43.196 -6.726 RESID 92 (Y): H 8.182 8.182 7.435 0.747 RESID 93 (G): N 110.707 110.707 108.279 2.428 RESID 93 (G): CA 42.342 42.342 45.750 -3.408 RESID 93 (G): H 7.969 7.969 8.447 -0.478 RESID 94 (R): N 121.504 121.504 121.016 0.488 RESID 94 (R): HA 4.465 4.465 4.745 -0.280 RESID 94 (R): CA 51.049 51.049 53.656 -2.607 RESID 94 (R): H 7.930 7.930 8.473 -0.543 RESID 97 (D): N 120.004 120.004 117.408 2.596 RESID 97 (D): H 8.289 8.289 8.552 -0.263 RESID 98 (S): N 115.594 115.594 112.261 3.333 RESID 98 (S): HA 4.348 4.348 4.496 -0.148 RESID 98 (S): CB 61.181 61.181 64.635 -3.454 RESID 98 (S): H 8.128 8.128 7.262 0.866 RESID 99 (H): CB 27.069 27.069 30.349 -3.280 RESID 99 (H): H 8.290 8.290 8.317 -0.027 RESID 100 (H): N 120.371 120.371 118.578 1.793 RESID 100 (H): CB 27.050 27.050 30.069 -3.018 RESID 100 (H): H 7.251 7.251 7.740 -0.489 N HA C CA CB H RESID 3 (Y): 2.876 -0.102 ----- -2.855 -2.991 -0.354 RESID 4 (G): 4.240 ----- ----- -2.051 ----- 0.149 RESID 5 (R): 0.457 0.090 ----- -4.369 -1.968 -0.216 RESID 8 (P): ----- -0.179 ----- -2.182 -3.053 ----- RESID 9 (D): 1.487 0.040 ----- ----- -2.703 -0.011 RESID 10 (V): 6.598 0.333 ----- -3.341 -0.782 0.112 RESID 11 (E): 2.707 -0.027 ----- -2.951 -1.776 -0.416 RESID 12 (G): 3.172 ----- ----- -2.317 ----- 0.126 RESID 13 (M): -0.009 -0.234 ----- ----- -5.174 0.339 RESID 14 (T): 1.967 -0.129 ----- -2.429 -3.772 -0.397 RESID 15 (S): 1.742 0.305 ----- -4.059 -1.898 0.751 RESID 16 (L): -2.157 0.653 ----- -3.877 -2.980 0.963 RESID 17 (K): 0.029 -0.415 ----- -1.953 -3.511 0.509 RESID 18 (V): 4.259 -0.001 ----- -2.364 -5.005 1.257 RESID 19 (D): 1.661 0.299 ----- -2.654 -2.063 0.455 RESID 20 (N): -4.117 -0.228 ----- -2.856 -2.895 0.177 RESID 21 (L): -6.887 -0.384 ----- -2.417 -4.160 -0.962 RESID 22 (T): -2.695 ----- ----- ----- -1.230 -0.093 RESID 23 (Y): 5.611 0.070 ----- -2.471 -2.113 0.650 RESID 24 (R): -3.325 -0.126 ----- -2.329 -3.072 -0.615 RESID 25 (T): 3.942 -0.059 ----- -2.736 -3.165 -0.638 RESID 26 (S): 10.571 0.613 ----- -5.254 -1.386 0.576 RESID 27 (P): ----- -0.256 ----- -2.393 ----- ----- RESID 28 (D): -1.719 -0.104 ----- -3.102 -2.511 -0.587 RESID 29 (T): 2.147 -0.145 ----- -2.397 -3.255 0.181 RESID 30 (L): -2.088 -0.133 ----- -2.735 -1.876 -0.025 RESID 31 (R): -0.526 -0.463 ----- -0.701 -2.322 0.412 RESID 32 (R): -1.484 -0.277 ----- -1.769 ----- -0.007 RESID 33 (V): -2.343 -0.094 ----- -1.611 -2.987 0.328 RESID 34 (F): -0.450 -0.414 ----- 0.759 -5.043 0.501 RESID 35 (E): -1.918 0.809 ----- -3.988 -2.692 -0.196 RESID 36 (K): -1.064 -0.133 ----- -2.946 -2.195 -1.407 RESID 37 (Y): -3.067 -0.042 ----- -3.674 -2.340 -0.186 RESID 38 (G): -1.003 ----- ----- -3.667 ----- -0.626 RESID 39 (R): -3.068 -0.125 ----- -1.034 -5.404 -0.160 RESID 40 (V): 9.050 0.211 ----- -1.755 -3.031 0.413 RESID 41 (G): -0.204 ----- ----- -2.892 ----- 0.860 RESID 42 (D): -1.260 -0.227 ----- ----- -3.272 -0.717 RESID 43 (V): -1.751 0.312 ----- ----- -1.814 -0.688 RESID 44 (Y): 1.031 0.233 ----- -3.518 -2.349 0.970 RESID 45 (I): 8.811 0.113 ----- -1.452 -3.596 -0.013 RESID 46 (P): ----- -0.590 ----- -2.744 ----- ----- RESID 47 (R): -0.829 0.317 ----- ----- -0.972 0.077 RESID 48 (D): 3.280 0.103 ----- -3.521 -1.001 0.266 RESID 49 (R): 5.935 -0.387 ----- ----- -3.954 0.253 RESID 50 (Y): 3.851 -0.420 ----- ----- -2.738 1.000 RESID 51 (T): -3.257 -0.396 ----- -1.203 -3.083 0.299 RESID 52 (K): -2.774 -0.669 ----- -0.500 ----- -0.558 RESID 53 (E): 1.023 -0.457 ----- ----- -3.252 0.206 RESID 54 (S): 2.684 -0.382 ----- -0.819 -4.362 0.101 RESID 55 (R): 0.327 -0.051 ----- ----- -2.040 -0.502 RESID 56 (G): ----- ----- ----- -1.952 ----- -0.140 RESID 57 (F): -0.681 0.626 ----- -2.701 -1.312 -0.438 RESID 58 (A): -4.932 0.303 ----- -3.461 1.914 0.759 RESID 59 (F): -2.724 1.138 ----- -2.964 -2.185 1.013 RESID 60 (V): 1.097 -0.036 ----- -3.239 -0.941 1.278 RESID 61 (R): -1.694 0.015 ----- -2.079 ----- -0.307 RESID 62 (F): -0.478 0.116 ----- -0.368 -1.813 0.620 RESID 63 (H): 0.285 -0.238 ----- ----- -2.870 -0.205 RESID 64 (D): -0.158 0.117 ----- -2.989 -1.107 1.192 RESID 65 (K): 1.666 -0.291 ----- -1.691 -1.976 -0.093 RESID 66 (R): -0.172 -0.341 ----- -2.612 -2.806 -0.289 RESID 67 (D): 0.388 -0.461 ----- -2.936 -2.499 -0.820 RESID 68 (A): -3.311 -0.884 ----- -3.128 -2.955 -1.061 RESID 69 (E): -2.538 -0.237 ----- -2.827 -3.043 -0.373 RESID 70 (D): 1.381 -0.152 ----- ----- -3.012 0.311 RESID 71 (A): 0.354 0.184 ----- -2.707 -1.195 0.709 RESID 72 (M): 0.091 -0.423 ----- -1.561 -2.505 0.171 RESID 73 (D): -1.835 -0.325 ----- -2.312 -2.734 -0.380 RESID 74 (A): 0.431 -0.562 ----- -0.711 -2.304 0.013 RESID 75 (M): -2.510 0.210 ----- -3.683 ----- 0.651 RESID 76 (D): -1.398 -0.002 ----- -1.020 -2.487 -0.027 RESID 77 (G): 3.409 ----- ----- -3.005 ----- 0.024 RESID 78 (A): 2.275 0.052 ----- -2.259 -1.903 0.334 RESID 79 (V): 1.275 0.805 ----- ----- -1.853 0.251 RESID 80 (L): 8.673 0.314 ----- -4.851 1.197 0.481 RESID 81 (D): 11.569 -0.542 ----- -3.377 -5.431 1.212 RESID 82 (G): -6.653 ----- ----- -2.187 ----- -0.231 RESID 83 (R): 1.692 -0.100 ----- -5.025 -1.152 -0.711 RESID 84 (E): 2.457 0.107 ----- -3.289 -2.643 0.338 RESID 85 (L): 5.188 0.425 ----- -4.510 -2.129 0.910 RESID 86 (R): 0.745 0.106 ----- -2.144 -3.237 -0.899 RESID 87 (V): 4.344 0.353 ----- -2.576 -3.148 0.473 RESID 88 (Q): 0.040 0.188 ----- -2.884 -0.906 -0.390 RESID 89 (M): 2.036 0.384 ----- ----- -2.995 -0.332 RESID 90 (A): 2.603 0.341 ----- -2.656 -1.280 0.024 RESID 91 (R): 5.709 0.495 ----- -4.067 1.776 0.051 RESID 92 (Y): 3.837 -0.371 ----- -1.586 -6.726 0.747 RESID 93 (G): 2.428 ----- ----- -3.408 ----- -0.478 RESID 94 (R): 0.488 -0.280 ----- -2.607 ----- -0.543 RESID 97 (D): 2.596 ----- ----- ----- ----- -0.263 RESID 98 (S): 3.333 -0.148 ----- ----- -3.454 0.866 RESID 99 (H): ----- ----- ----- ----- -3.280 -0.027 RESID 100 (H): 1.793 ----- ----- ----- -3.018 -0.489 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 90 Average Difference: -0.955 +/- 3.459 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 99 Average Difference: 0.033 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.830 ppm Count: 76 Average Difference: 2.612 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 2.921 ppm Count: 79 Average Difference: 2.557 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 92 Average Difference: -0.072 +/- 0.572 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 118.493 -2.253 RESID 2 (S): HA 4.389 4.389 4.943 -0.554 RESID 2 (S): CB 61.141 61.141 64.516 -3.375 RESID 2 (S): H 8.111 8.111 8.492 -0.381 RESID 3 (Y): N 121.776 121.776 118.088 3.688 RESID 3 (Y): HA 4.545 4.545 4.896 -0.351 RESID 3 (Y): CA 55.295 55.295 57.369 -2.074 RESID 3 (Y): CB 36.113 36.113 38.733 -2.620 RESID 3 (Y): H 8.062 8.062 8.278 -0.216 RESID 4 (G): N 110.102 110.102 106.472 3.630 RESID 4 (G): CA 42.578 42.578 43.915 -1.337 RESID 4 (G): H 8.221 8.221 8.107 0.114 RESID 5 (R): N 121.307 121.307 118.850 2.457 RESID 5 (R): HA 4.582 4.582 4.888 -0.306 RESID 5 (R): CA 51.020 51.020 52.591 -1.571 RESID 5 (R): CB 27.731 27.731 32.356 -4.625 RESID 5 (R): H 7.967 7.967 8.068 -0.101 RESID 8 (P): HA 4.331 4.331 4.311 0.020 RESID 8 (P): CA 60.519 60.519 64.550 -4.032 RESID 8 (P): CB 29.290 29.290 32.150 -2.860 RESID 9 (D): N 119.234 119.234 113.869 5.365 RESID 9 (D): HA 4.542 4.542 4.665 -0.123 RESID 9 (D): CB 38.419 38.419 42.869 -4.450 RESID 9 (D): H 8.260 8.260 8.035 0.225 RESID 10 (V): N 119.005 119.005 114.805 4.200 RESID 10 (V): HA 4.031 4.031 3.703 0.328 RESID 10 (V): CA 60.068 60.068 63.629 -3.561 RESID 10 (V): CB 29.848 29.848 30.954 -1.106 RESID 10 (V): H 7.903 7.903 7.887 0.016 RESID 11 (E): N 122.556 122.556 119.478 3.078 RESID 11 (E): HA 4.132 4.132 4.221 -0.089 RESID 11 (E): CA 54.758 54.758 57.664 -2.906 RESID 11 (E): CB 27.210 27.210 28.810 -1.600 RESID 11 (E): H 8.304 8.304 8.641 -0.337 RESID 12 (G): N 108.250 108.250 105.293 2.957 RESID 12 (G): CA 42.772 42.772 44.986 -2.214 RESID 12 (G): H 8.187 8.187 8.014 0.173 RESID 13 (M): N 118.678 118.678 118.928 -0.250 RESID 13 (M): HA 4.606 4.606 5.386 -0.780 RESID 13 (M): CB 30.713 30.713 37.535 -6.822 RESID 13 (M): H 7.798 7.798 7.601 0.197 RESID 14 (T): N 116.971 116.971 114.285 2.686 RESID 14 (T): HA 4.469 4.469 4.802 -0.333 RESID 14 (T): CA 60.072 60.072 61.118 -1.046 RESID 14 (T): CB 67.533 67.533 71.509 -3.976 RESID 14 (T): H 8.693 8.693 8.102 0.591 RESID 15 (S): N 121.549 121.549 113.624 7.925 RESID 15 (S): HA 5.369 5.369 4.547 0.822 RESID 15 (S): CA 55.530 55.530 59.350 -3.820 RESID 15 (S): CB 62.465 62.465 63.348 -0.883 RESID 15 (S): H 8.813 8.813 8.600 0.213 RESID 16 (L): N 122.760 122.760 124.768 -2.008 RESID 16 (L): HA 5.115 5.115 4.477 0.638 RESID 16 (L): CA 50.197 50.197 53.533 -3.336 RESID 16 (L): CB 41.621 41.621 44.888 -3.267 RESID 16 (L): H 9.287 9.287 8.349 0.938 RESID 17 (K): N 123.384 123.384 123.258 0.126 RESID 17 (K): HA 4.794 4.794 5.129 -0.335 RESID 17 (K): CA 52.581 52.581 54.545 -1.964 RESID 17 (K): CB 32.253 32.253 35.802 -3.549 RESID 17 (K): H 9.240 9.240 8.860 0.380 RESID 18 (V): N 129.496 129.496 124.591 4.905 RESID 18 (V): HA 4.765 4.765 4.810 -0.045 RESID 18 (V): CA 58.230 58.230 60.559 -2.329 RESID 18 (V): CB 30.753 30.753 35.813 -5.060 RESID 18 (V): H 9.194 9.194 7.906 1.288 RESID 19 (D): N 126.148 126.148 125.776 0.372 RESID 19 (D): HA 5.298 5.298 4.989 0.309 RESID 19 (D): CA 50.063 50.063 52.371 -2.308 RESID 19 (D): CB 42.733 42.733 44.955 -2.222 RESID 19 (D): H 9.382 9.382 8.984 0.398 RESID 20 (N): N 113.840 113.840 117.070 -3.230 RESID 20 (N): HA 4.458 4.458 4.661 -0.203 RESID 20 (N): CA 51.127 51.127 54.146 -3.019 RESID 20 (N): CB 35.050 35.050 38.117 -3.067 RESID 20 (N): H 8.736 8.736 8.512 0.224 RESID 21 (L): N 115.267 115.267 122.184 -6.917 RESID 21 (L): HA 4.389 4.389 4.750 -0.361 RESID 21 (L): CA 51.169 51.169 53.432 -2.264 RESID 21 (L): CB 41.175 41.175 45.449 -4.274 RESID 21 (L): H 7.661 7.661 8.650 -0.989 RESID 22 (T): N 111.721 111.721 112.682 -0.961 RESID 22 (T): CB 68.066 68.066 70.110 -2.044 RESID 22 (T): H 8.377 8.377 8.323 0.054 RESID 23 (Y): N 122.454 122.454 118.135 4.319 RESID 23 (Y): HA 4.308 4.308 4.194 0.114 RESID 23 (Y): CA 56.577 56.577 59.012 -2.435 RESID 23 (Y): CB 34.393 34.393 36.368 -1.975 RESID 23 (Y): H 8.601 8.601 7.957 0.644 RESID 24 (R): N 114.958 114.958 118.414 -3.456 RESID 24 (R): HA 4.214 4.214 4.287 -0.073 RESID 24 (R): CA 53.271 53.271 55.563 -2.292 RESID 24 (R): CB 27.388 27.388 30.889 -3.501 RESID 24 (R): H 7.366 7.366 8.022 -0.656 RESID 25 (T): N 119.016 119.016 115.501 3.515 RESID 25 (T): HA 4.037 4.037 4.085 -0.048 RESID 25 (T): CA 62.031 62.031 64.784 -2.753 RESID 25 (T): CB 65.705 65.705 68.966 -3.261 RESID 25 (T): H 7.356 7.356 8.010 -0.654 RESID 26 (S): N 124.554 124.554 113.837 10.717 RESID 26 (S): HA 4.834 4.834 4.202 0.632 RESID 26 (S): CA 52.978 52.978 58.503 -5.525 RESID 26 (S): CB 61.637 61.637 62.924 -1.287 RESID 26 (S): H 8.404 8.404 7.932 0.472 RESID 27 (P): HA 4.041 4.041 4.288 -0.247 RESID 27 (P): CA 63.077 63.077 65.300 -2.223 RESID 28 (D): N 115.821 115.821 118.627 -2.806 RESID 28 (D): HA 4.373 4.373 4.461 -0.088 RESID 28 (D): CA 54.581 54.581 58.011 -3.430 RESID 28 (D): CB 38.215 38.215 40.154 -1.939 RESID 28 (D): H 8.022 8.022 8.744 -0.722 RESID 29 (T): N 118.403 118.403 116.999 1.404 RESID 29 (T): HA 3.898 3.898 4.112 -0.214 RESID 29 (T): CA 63.704 63.704 65.810 -2.106 RESID 29 (T): CB 65.555 65.555 68.812 -3.257 RESID 29 (T): H 7.791 7.791 7.676 0.115 RESID 30 (L): N 119.247 119.247 121.338 -2.091 RESID 30 (L): HA 4.038 4.038 4.168 -0.130 RESID 30 (L): CA 55.100 55.100 57.857 -2.757 RESID 30 (L): CB 39.802 39.802 41.622 -1.820 RESID 30 (L): H 7.607 7.607 7.638 -0.031 RESID 31 (R): N 118.798 118.798 119.384 -0.586 RESID 31 (R): HA 3.640 3.640 4.105 -0.465 RESID 31 (R): CA 58.315 58.315 59.012 -0.697 RESID 31 (R): CB 27.554 27.554 29.846 -2.292 RESID 31 (R): H 8.547 8.547 8.053 0.494 RESID 32 (R): N 116.038 116.038 117.561 -1.523 RESID 32 (R): HA 4.062 4.062 4.323 -0.261 RESID 32 (R): CA 56.686 56.686 58.460 -1.774 RESID 32 (R): H 7.732 7.732 7.662 0.070 RESID 33 (V): N 115.825 115.825 118.130 -2.305 RESID 33 (V): HA 3.844 3.844 3.923 -0.079 RESID 33 (V): CA 62.730 62.730 64.461 -1.731 RESID 33 (V): CB 29.490 29.490 32.434 -2.944 RESID 33 (V): H 7.837 7.837 7.604 0.233 RESID 34 (F): N 116.175 116.175 116.658 -0.483 RESID 34 (F): HA 4.497 4.497 4.891 -0.394 RESID 34 (F): CA 60.254 60.254 59.596 0.658 RESID 34 (F): CB 36.260 36.260 41.212 -4.952 RESID 34 (F): H 8.194 8.194 7.730 0.464 RESID 35 (E): N 119.377 119.377 121.187 -1.810 RESID 35 (E): HA 5.049 5.049 4.221 0.828 RESID 35 (E): CA 54.911 54.911 58.959 -4.048 RESID 35 (E): CB 26.222 26.222 28.822 -2.600 RESID 35 (E): H 8.669 8.669 8.864 -0.195 RESID 36 (K): N 118.371 118.371 118.722 -0.351 RESID 36 (K): HA 3.872 3.872 4.024 -0.152 RESID 36 (K): CA 55.479 55.479 58.365 -2.886 RESID 36 (K): CB 29.220 29.220 31.461 -2.241 RESID 36 (K): H 6.866 6.866 8.244 -1.378 RESID 37 (Y): N 115.053 115.053 118.120 -3.067 RESID 37 (Y): HA 4.313 4.313 4.350 -0.037 RESID 37 (Y): CA 56.131 56.131 59.765 -3.634 RESID 37 (Y): CB 36.762 36.762 39.070 -2.308 RESID 37 (Y): H 7.637 7.637 7.744 -0.107 RESID 38 (G): N 104.732 104.732 105.825 -1.093 RESID 38 (G): CA 41.693 41.693 45.355 -3.662 RESID 38 (G): H 7.353 7.353 7.958 -0.605 RESID 39 (R): N 115.823 115.823 119.041 -3.218 RESID 39 (R): HA 4.326 4.326 4.457 -0.131 RESID 39 (R): CA 54.564 54.564 54.833 -0.269 RESID 39 (R): CB 27.851 27.851 33.070 -5.219 RESID 39 (R): H 7.975 7.975 8.158 -0.183 RESID 40 (V): N 129.287 129.287 121.106 8.181 RESID 40 (V): HA 3.691 3.691 3.465 0.226 RESID 40 (V): CA 59.277 59.277 60.648 -1.371 RESID 40 (V): CB 30.718 30.718 33.343 -2.625 RESID 40 (V): H 8.826 8.826 8.431 0.395 RESID 41 (G): N 115.247 115.247 114.649 0.598 RESID 41 (G): CA 43.210 43.210 46.042 -2.832 RESID 41 (G): H 9.023 9.023 8.354 0.669 RESID 42 (D): N 117.313 117.313 118.488 -1.175 RESID 42 (D): HA 4.647 4.647 4.869 -0.222 RESID 42 (D): CB 41.581 41.581 44.832 -3.251 RESID 42 (D): H 7.375 7.375 8.104 -0.729 RESID 43 (V): N 121.209 121.209 122.864 -1.655 RESID 43 (V): HA 4.643 4.643 4.327 0.316 RESID 43 (V): CB 32.042 32.042 33.866 -1.824 RESID 43 (V): H 7.799 7.799 8.485 -0.686 RESID 44 (Y): N 127.478 127.478 126.530 0.948 RESID 44 (Y): HA 5.054 5.054 4.818 0.236 RESID 44 (Y): CA 52.893 52.893 56.460 -3.567 RESID 44 (Y): CB 38.774 38.774 41.122 -2.348 RESID 44 (Y): H 9.056 9.056 8.082 0.974 RESID 45 (I): N 128.848 128.848 119.984 8.864 RESID 45 (I): HA 4.397 4.397 4.288 0.109 RESID 45 (I): CA 55.655 55.655 57.233 -1.578 RESID 45 (I): CB 36.370 36.370 39.801 -3.431 RESID 45 (I): H 8.484 8.484 8.497 -0.013 RESID 46 (P): HA 4.059 4.059 4.687 -0.628 RESID 46 (P): CA 59.761 59.761 62.565 -2.804 RESID 47 (R): N 119.796 119.796 119.466 0.330 RESID 47 (R): HA 4.436 4.436 4.094 0.342 RESID 47 (R): CB 29.974 29.974 30.476 -0.502 RESID 47 (R): H 8.131 8.131 7.644 0.487 RESID 48 (D): N 122.427 122.427 119.856 2.571 RESID 48 (D): HA 4.437 4.437 4.257 0.180 RESID 48 (D): CA 51.648 51.648 54.771 -3.123 RESID 48 (D): CB 40.354 40.354 41.145 -0.791 RESID 48 (D): H 8.511 8.511 8.306 0.205 RESID 49 (R): N 124.150 124.150 117.539 6.611 RESID 49 (R): HA 3.999 3.999 4.387 -0.388 RESID 49 (R): CB 27.658 27.658 31.310 -3.652 RESID 49 (R): H 8.546 8.546 8.277 0.269 RESID 50 (Y): N 118.236 118.236 114.467 3.769 RESID 50 (Y): HA 4.653 4.653 4.987 -0.334 RESID 50 (Y): CB 35.932 35.932 38.451 -2.519 RESID 50 (Y): H 8.376 8.376 7.289 1.087 RESID 51 (T): N 111.445 111.445 113.958 -2.513 RESID 51 (T): HA 4.306 4.306 4.663 -0.357 RESID 51 (T): CA 59.280 59.280 60.328 -1.048 RESID 51 (T): CB 67.748 67.748 70.664 -2.916 RESID 51 (T): H 8.790 8.790 8.302 0.488 RESID 52 (K): N 115.778 115.778 119.457 -3.679 RESID 52 (K): HA 3.986 3.986 4.591 -0.605 RESID 52 (K): CA 55.190 55.190 55.840 -0.650 RESID 52 (K): H 7.947 7.947 8.534 -0.587 RESID 53 (E): N 118.931 118.931 117.137 1.794 RESID 53 (E): HA 4.322 4.322 4.801 -0.479 RESID 53 (E): CB 28.361 28.361 32.141 -3.780 RESID 53 (E): H 7.881 7.881 7.756 0.125 RESID 54 (S): N 116.268 116.268 114.219 2.049 RESID 54 (S): HA 4.324 4.324 4.728 -0.404 RESID 54 (S): CA 55.543 55.543 56.556 -1.013 RESID 54 (S): CB 61.291 61.291 65.188 -3.897 RESID 54 (S): H 8.472 8.472 8.556 -0.084 RESID 55 (R): N 121.084 121.084 120.064 1.020 RESID 55 (R): HA 4.333 4.333 4.354 -0.021 RESID 55 (R): CB 28.239 28.239 30.323 -2.084 RESID 55 (R): H 8.121 8.121 8.624 -0.503 RESID 56 (G): CA 43.195 43.195 45.297 -2.102 RESID 56 (G): H 8.334 8.334 8.316 0.018 RESID 57 (F): N 113.361 113.361 114.616 -1.255 RESID 57 (F): HA 5.663 5.663 5.009 0.654 RESID 57 (F): CA 51.884 51.884 55.118 -3.234 RESID 57 (F): CB 39.460 39.460 40.411 -0.951 RESID 57 (F): H 6.980 6.980 7.616 -0.636 RESID 58 (A): N 118.350 118.350 123.064 -4.714 RESID 58 (A): HA 4.816 4.816 4.535 0.281 RESID 58 (A): CA 47.169 47.169 50.617 -3.448 RESID 58 (A): CB 23.281 23.281 21.457 1.824 RESID 58 (A): H 8.854 8.854 8.071 0.783 RESID 59 (F): N 116.210 116.210 118.674 -2.464 RESID 59 (F): HA 5.791 5.791 4.619 1.172 RESID 59 (F): CA 53.739 53.739 57.057 -3.318 RESID 59 (F): CB 38.926 38.926 41.300 -2.374 RESID 59 (F): H 9.011 9.011 7.950 1.061 RESID 60 (V): N 123.082 123.082 120.711 2.371 RESID 60 (V): HA 4.347 4.347 4.341 0.006 RESID 60 (V): CA 58.696 58.696 61.837 -3.141 RESID 60 (V): CB 31.593 31.593 32.715 -1.121 RESID 60 (V): H 8.878 8.878 7.544 1.334 RESID 61 (R): N 125.689 125.689 127.176 -1.487 RESID 61 (R): HA 5.232 5.232 5.216 0.016 RESID 61 (R): CA 52.185 52.185 54.273 -2.088 RESID 61 (R): H 8.649 8.649 8.936 -0.287 RESID 62 (F): N 123.552 123.552 122.913 0.639 RESID 62 (F): HA 4.829 4.829 4.590 0.239 RESID 62 (F): CA 54.999 54.999 55.632 -0.633 RESID 62 (F): CB 39.483 39.483 42.258 -2.776 RESID 62 (F): H 9.152 9.152 9.124 0.028 RESID 63 (H): N 119.487 119.487 117.652 1.835 RESID 63 (H): HA 4.401 4.401 4.727 -0.326 RESID 63 (H): CB 27.417 27.417 30.622 -3.205 RESID 63 (H): H 7.904 7.904 7.953 -0.049 RESID 64 (D): N 119.624 119.624 120.108 -0.484 RESID 64 (D): HA 5.032 5.032 4.912 0.120 RESID 64 (D): CA 50.238 50.238 53.320 -3.082 RESID 64 (D): CB 41.570 41.570 42.764 -1.194 RESID 64 (D): H 9.103 9.103 7.951 1.152 RESID 65 (K): N 127.479 127.479 125.587 1.892 RESID 65 (K): HA 3.860 3.860 4.090 -0.230 RESID 65 (K): CA 57.124 57.124 58.627 -1.502 RESID 65 (K): CB 30.285 30.285 32.304 -2.019 RESID 65 (K): H 8.743 8.743 8.800 -0.057 RESID 66 (R): N 118.795 118.795 119.113 -0.318 RESID 66 (R): HA 4.063 4.063 4.402 -0.339 RESID 66 (R): CA 56.060 56.060 58.352 -2.292 RESID 66 (R): CB 26.773 26.773 29.476 -2.703 RESID 66 (R): H 8.604 8.604 8.904 -0.300 RESID 67 (D): N 119.686 119.686 119.113 0.573 RESID 67 (D): HA 4.202 4.202 4.641 -0.439 RESID 67 (D): CA 54.218 54.218 57.279 -3.061 RESID 67 (D): CB 38.074 38.074 40.534 -2.460 RESID 67 (D): H 7.105 7.105 7.924 -0.819 RESID 68 (A): N 119.709 119.709 122.891 -3.182 RESID 68 (A): HA 2.826 2.826 3.671 -0.845 RESID 68 (A): CA 51.679 51.679 54.764 -3.085 RESID 68 (A): CB 15.590 15.590 18.504 -2.914 RESID 68 (A): H 6.848 6.848 7.911 -1.063 RESID 69 (E): N 117.431 117.431 119.962 -2.531 RESID 69 (E): HA 3.655 3.655 3.890 -0.235 RESID 69 (E): CA 57.169 57.169 59.963 -2.794 RESID 69 (E): CB 26.500 26.500 29.552 -3.052 RESID 69 (E): H 8.008 8.008 8.386 -0.378 RESID 70 (D): N 120.512 120.512 118.861 1.651 RESID 70 (D): HA 4.266 4.266 4.390 -0.124 RESID 70 (D): CB 37.517 37.517 40.522 -3.005 RESID 70 (D): H 8.022 8.022 7.661 0.361 RESID 71 (A): N 122.325 122.325 121.811 0.514 RESID 71 (A): HA 2.785 2.785 2.583 0.202 RESID 71 (A): CA 51.734 51.734 54.400 -2.666 RESID 71 (A): CB 17.148 17.148 18.415 -1.267 RESID 71 (A): H 8.109 8.109 7.346 0.763 RESID 72 (M): N 118.595 118.595 118.708 -0.113 RESID 72 (M): HA 3.657 3.657 4.043 -0.386 RESID 72 (M): CA 57.163 57.163 58.756 -1.593 RESID 72 (M): CB 30.248 30.248 32.739 -2.491 RESID 72 (M): H 8.293 8.293 8.030 0.263 RESID 73 (D): N 117.126 117.126 118.350 -1.224 RESID 73 (D): HA 4.324 4.324 4.503 -0.179 RESID 73 (D): CA 54.048 54.048 56.229 -2.181 RESID 73 (D): CB 38.348 38.348 41.080 -2.732 RESID 73 (D): H 7.784 7.784 8.202 -0.418 RESID 74 (A): N 117.971 117.971 116.737 1.234 RESID 74 (A): HA 4.111 4.111 4.470 -0.359 RESID 74 (A): CA 51.374 51.374 52.163 -0.789 RESID 74 (A): CB 17.653 17.653 20.011 -2.358 RESID 74 (A): H 7.366 7.366 7.350 0.016 RESID 75 (M): N 112.248 112.248 114.905 -2.657 RESID 75 (M): HA 4.756 4.756 4.508 0.248 RESID 75 (M): CA 50.696 50.696 54.406 -3.710 RESID 75 (M): H 8.077 8.077 7.449 0.628 RESID 76 (D): N 120.144 120.144 121.545 -1.401 RESID 76 (D): HA 4.413 4.413 4.380 0.033 RESID 76 (D): CA 54.930 54.930 55.680 -0.750 RESID 76 (D): CB 38.580 38.580 40.856 -2.276 RESID 76 (D): H 7.915 7.915 7.946 -0.031 RESID 77 (G): N 117.810 117.810 113.828 3.982 RESID 77 (G): CA 42.848 42.848 45.843 -2.995 RESID 77 (G): H 8.680 8.680 8.724 -0.044 RESID 78 (A): N 123.748 123.748 122.384 1.364 RESID 78 (A): HA 4.327 4.327 4.501 -0.174 RESID 78 (A): CA 48.968 48.968 51.019 -2.051 RESID 78 (A): CB 17.479 17.479 19.663 -2.184 RESID 78 (A): H 7.918 7.918 7.472 0.446 RESID 79 (V): N 118.622 118.622 117.313 1.309 RESID 79 (V): HA 4.640 4.640 3.817 0.823 RESID 79 (V): CB 29.622 29.622 31.452 -1.830 RESID 79 (V): H 8.091 8.091 8.014 0.077 RESID 80 (L): N 129.451 129.451 120.687 8.764 RESID 80 (L): HA 4.545 4.545 4.341 0.204 RESID 80 (L): CA 51.948 51.948 56.458 -4.510 RESID 80 (L): CB 42.680 42.680 40.812 1.868 RESID 80 (L): H 8.875 8.875 8.239 0.636 RESID 81 (D): N 129.610 129.610 118.489 11.121 RESID 81 (D): HA 4.233 4.233 4.671 -0.438 RESID 81 (D): CA 52.275 52.275 54.220 -1.945 RESID 81 (D): CB 37.258 37.258 41.927 -4.669 RESID 81 (D): H 9.445 9.445 8.121 1.324 RESID 82 (G): N 100.657 100.657 107.372 -6.715 RESID 82 (G): CA 42.885 42.885 45.633 -2.748 RESID 82 (G): H 8.008 8.008 8.313 -0.305 RESID 83 (R): N 120.179 120.179 117.888 2.291 RESID 83 (R): HA 4.546 4.546 4.503 0.043 RESID 83 (R): CA 50.948 50.948 55.758 -4.810 RESID 83 (R): CB 30.568 30.568 31.566 -0.998 RESID 83 (R): H 7.499 7.499 7.857 -0.358 RESID 84 (E): N 121.274 121.274 116.941 4.333 RESID 84 (E): HA 4.319 4.319 4.458 -0.139 RESID 84 (E): CA 53.017 53.017 56.165 -3.148 RESID 84 (E): CB 27.189 27.189 30.885 -3.696 RESID 84 (E): H 8.369 8.369 7.933 0.436 RESID 85 (L): N 128.104 128.104 119.040 9.064 RESID 85 (L): HA 4.550 4.550 4.719 -0.169 RESID 85 (L): CA 51.786 51.786 53.014 -1.228 RESID 85 (L): CB 40.888 40.888 46.357 -5.469 RESID 85 (L): H 9.356 9.356 8.567 0.789 RESID 86 (R): N 121.349 121.349 120.081 1.268 RESID 86 (R): HA 5.154 5.154 5.105 0.049 RESID 86 (R): CA 51.649 51.649 54.141 -2.492 RESID 86 (R): CB 29.575 29.575 33.495 -3.920 RESID 86 (R): H 7.677 7.677 8.394 -0.717 RESID 87 (V): N 126.888 126.888 123.206 3.682 RESID 87 (V): HA 5.141 5.141 4.717 0.424 RESID 87 (V): CA 58.525 58.525 60.770 -2.245 RESID 87 (V): CB 31.933 31.933 35.053 -3.120 RESID 87 (V): H 9.435 9.435 9.189 0.246 RESID 88 (Q): N 122.184 122.184 120.705 1.479 RESID 88 (Q): HA 4.935 4.935 4.701 0.234 RESID 88 (Q): CA 50.990 50.990 53.523 -2.534 RESID 88 (Q): CB 31.360 31.360 31.777 -0.417 RESID 88 (Q): H 8.520 8.520 8.679 -0.159 RESID 89 (M): N 122.187 122.187 120.201 1.986 RESID 89 (M): HA 4.660 4.660 4.315 0.345 RESID 89 (M): CB 29.398 29.398 31.973 -2.575 RESID 89 (M): H 8.699 8.699 8.957 -0.258 RESID 90 (A): N 127.406 127.406 125.958 1.448 RESID 90 (A): HA 4.449 4.449 4.149 0.300 RESID 90 (A): CA 49.582 49.582 51.758 -2.176 RESID 90 (A): CB 17.798 17.798 20.137 -2.339 RESID 90 (A): H 8.592 8.592 8.758 -0.166 RESID 91 (R): N 119.981 119.981 114.591 5.390 RESID 91 (R): HA 4.319 4.319 3.830 0.489 RESID 91 (R): CA 53.218 53.218 57.321 -4.103 RESID 91 (R): CB 28.634 28.634 27.776 0.858 RESID 91 (R): H 8.299 8.299 8.004 0.295 RESID 92 (Y): N 121.757 121.757 116.276 5.481 RESID 92 (Y): HA 4.466 4.466 4.831 -0.365 RESID 92 (Y): CA 55.090 55.090 57.024 -1.934 RESID 92 (Y): CB 36.470 36.470 38.872 -2.402 RESID 92 (Y): H 8.182 8.182 7.674 0.508 RESID 93 (G): N 110.707 110.707 107.103 3.604 RESID 93 (G): CA 42.342 42.342 44.451 -2.109 RESID 93 (G): H 7.969 7.969 7.508 0.461 RESID 94 (R): N 121.504 121.504 120.686 0.818 RESID 94 (R): HA 4.465 4.465 4.716 -0.251 RESID 94 (R): CA 51.049 51.049 53.553 -2.504 RESID 94 (R): H 7.930 7.930 8.366 -0.436 RESID 97 (D): N 120.004 120.004 121.428 -1.424 RESID 97 (D): H 8.289 8.289 8.656 -0.367 RESID 98 (S): N 115.594 115.594 113.428 2.166 RESID 98 (S): HA 4.348 4.348 4.659 -0.311 RESID 98 (S): CB 61.181 61.181 63.826 -2.645 RESID 98 (S): H 8.128 8.128 8.152 -0.024 RESID 99 (H): CB 27.069 27.069 30.046 -2.977 RESID 99 (H): H 8.290 8.290 8.603 -0.313 RESID 100 (H): N 120.371 120.371 117.235 3.136 RESID 100 (H): CB 27.050 27.050 32.042 -4.992 RESID 100 (H): H 7.251 7.251 8.769 -1.518 N HA C CA CB H RESID 3 (Y): 3.688 -0.351 ----- -2.074 -2.620 -0.216 RESID 4 (G): 3.630 ----- ----- -1.337 ----- 0.114 RESID 5 (R): 2.457 -0.306 ----- -1.571 -4.625 -0.101 RESID 8 (P): ----- 0.020 ----- -4.032 -2.860 ----- RESID 9 (D): 5.365 -0.123 ----- ----- -4.450 0.225 RESID 10 (V): 4.200 0.328 ----- -3.561 -1.106 0.016 RESID 11 (E): 3.078 -0.089 ----- -2.906 -1.600 -0.337 RESID 12 (G): 2.957 ----- ----- -2.214 ----- 0.173 RESID 13 (M): -0.250 -0.780 ----- ----- -6.822 0.197 RESID 14 (T): 2.686 -0.333 ----- -1.046 -3.976 0.591 RESID 15 (S): 7.925 0.822 ----- -3.820 -0.883 0.213 RESID 16 (L): -2.008 0.638 ----- -3.336 -3.267 0.938 RESID 17 (K): 0.126 -0.335 ----- -1.964 -3.549 0.380 RESID 18 (V): 4.905 -0.045 ----- -2.329 -5.060 1.288 RESID 19 (D): 0.372 0.309 ----- -2.308 -2.222 0.398 RESID 20 (N): -3.230 -0.203 ----- -3.019 -3.067 0.224 RESID 21 (L): -6.917 -0.361 ----- -2.264 -4.274 -0.989 RESID 22 (T): -0.961 ----- ----- ----- -2.044 0.054 RESID 23 (Y): 4.319 0.114 ----- -2.435 -1.975 0.644 RESID 24 (R): -3.456 -0.073 ----- -2.292 -3.501 -0.656 RESID 25 (T): 3.515 -0.048 ----- -2.753 -3.261 -0.654 RESID 26 (S): 10.717 0.632 ----- -5.525 -1.287 0.472 RESID 27 (P): ----- -0.247 ----- -2.223 ----- ----- RESID 28 (D): -2.806 -0.088 ----- -3.430 -1.939 -0.722 RESID 29 (T): 1.404 -0.214 ----- -2.106 -3.257 0.115 RESID 30 (L): -2.091 -0.130 ----- -2.757 -1.820 -0.031 RESID 31 (R): -0.586 -0.465 ----- -0.697 -2.292 0.494 RESID 32 (R): -1.523 -0.261 ----- -1.774 ----- 0.070 RESID 33 (V): -2.305 -0.079 ----- -1.731 -2.944 0.233 RESID 34 (F): -0.483 -0.394 ----- 0.658 -4.952 0.464 RESID 35 (E): -1.810 0.828 ----- -4.048 -2.600 -0.195 RESID 36 (K): -0.351 -0.152 ----- -2.886 -2.241 -1.378 RESID 37 (Y): -3.067 -0.037 ----- -3.634 -2.308 -0.107 RESID 38 (G): -1.093 ----- ----- -3.662 ----- -0.605 RESID 39 (R): -3.218 -0.131 ----- -0.269 -5.219 -0.183 RESID 40 (V): 8.181 0.226 ----- -1.371 -2.625 0.395 RESID 41 (G): 0.598 ----- ----- -2.832 ----- 0.669 RESID 42 (D): -1.175 -0.222 ----- ----- -3.251 -0.729 RESID 43 (V): -1.655 0.316 ----- ----- -1.824 -0.686 RESID 44 (Y): 0.948 0.236 ----- -3.567 -2.348 0.974 RESID 45 (I): 8.864 0.109 ----- -1.578 -3.431 -0.013 RESID 46 (P): ----- -0.628 ----- -2.804 ----- ----- RESID 47 (R): 0.330 0.342 ----- ----- -0.502 0.487 RESID 48 (D): 2.571 0.180 ----- -3.123 -0.791 0.205 RESID 49 (R): 6.611 -0.388 ----- ----- -3.652 0.269 RESID 50 (Y): 3.769 -0.334 ----- ----- -2.519 1.087 RESID 51 (T): -2.513 -0.357 ----- -1.048 -2.916 0.488 RESID 52 (K): -3.679 -0.605 ----- -0.650 ----- -0.587 RESID 53 (E): 1.794 -0.479 ----- ----- -3.780 0.125 RESID 54 (S): 2.049 -0.404 ----- -1.013 -3.897 -0.084 RESID 55 (R): 1.020 -0.021 ----- ----- -2.084 -0.503 RESID 56 (G): ----- ----- ----- -2.102 ----- 0.018 RESID 57 (F): -1.255 0.654 ----- -3.234 -0.951 -0.636 RESID 58 (A): -4.714 0.281 ----- -3.448 1.824 0.783 RESID 59 (F): -2.464 1.172 ----- -3.318 -2.374 1.061 RESID 60 (V): 2.371 0.006 ----- -3.141 -1.121 1.334 RESID 61 (R): -1.487 0.016 ----- -2.088 ----- -0.287 RESID 62 (F): 0.639 0.239 ----- -0.633 -2.776 0.028 RESID 63 (H): 1.835 -0.326 ----- ----- -3.205 -0.049 RESID 64 (D): -0.484 0.120 ----- -3.082 -1.194 1.152 RESID 65 (K): 1.892 -0.230 ----- -1.502 -2.019 -0.057 RESID 66 (R): -0.318 -0.339 ----- -2.292 -2.703 -0.300 RESID 67 (D): 0.573 -0.439 ----- -3.061 -2.460 -0.819 RESID 68 (A): -3.182 -0.845 ----- -3.085 -2.914 -1.063 RESID 69 (E): -2.531 -0.235 ----- -2.794 -3.052 -0.378 RESID 70 (D): 1.651 -0.124 ----- ----- -3.005 0.361 RESID 71 (A): 0.514 0.202 ----- -2.666 -1.267 0.763 RESID 72 (M): -0.113 -0.386 ----- -1.593 -2.491 0.263 RESID 73 (D): -1.224 -0.179 ----- -2.181 -2.732 -0.418 RESID 74 (A): 1.234 -0.359 ----- -0.789 -2.358 0.016 RESID 75 (M): -2.657 0.248 ----- -3.710 ----- 0.628 RESID 76 (D): -1.401 0.033 ----- -0.750 -2.276 -0.031 RESID 77 (G): 3.982 ----- ----- -2.995 ----- -0.044 RESID 78 (A): 1.364 -0.174 ----- -2.051 -2.184 0.446 RESID 79 (V): 1.309 0.823 ----- ----- -1.830 0.077 RESID 80 (L): 8.764 0.204 ----- -4.510 1.868 0.636 RESID 81 (D): 11.121 -0.438 ----- -1.945 -4.669 1.324 RESID 82 (G): -6.715 ----- ----- -2.748 ----- -0.305 RESID 83 (R): 2.291 0.043 ----- -4.810 -0.998 -0.358 RESID 84 (E): 4.333 -0.139 ----- -3.148 -3.696 0.436 RESID 85 (L): 9.064 -0.169 ----- -1.228 -5.469 0.789 RESID 86 (R): 1.268 0.049 ----- -2.492 -3.920 -0.717 RESID 87 (V): 3.682 0.424 ----- -2.245 -3.120 0.246 RESID 88 (Q): 1.479 0.234 ----- -2.534 -0.417 -0.159 RESID 89 (M): 1.986 0.345 ----- ----- -2.575 -0.258 RESID 90 (A): 1.448 0.300 ----- -2.176 -2.339 -0.166 RESID 91 (R): 5.390 0.489 ----- -4.103 0.858 0.295 RESID 92 (Y): 5.481 -0.365 ----- -1.934 -2.402 0.508 RESID 93 (G): 3.604 ----- ----- -2.109 ----- 0.461 RESID 94 (R): 0.818 -0.251 ----- -2.504 ----- -0.436 RESID 97 (D): -1.424 ----- ----- ----- ----- -0.367 RESID 98 (S): 2.166 -0.311 ----- ----- -2.645 -0.024 RESID 99 (H): ----- ----- ----- ----- -2.977 -0.313 RESID 100 (H): 3.136 ----- ----- ----- -4.992 -1.518 DATA CS_STAT_INFO N RMS: 3.756 ppm Count: 90 Average Difference: -1.156 +/- 3.594 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 99 Average Difference: 0.051 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.682 ppm Count: 76 Average Difference: 2.452 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 3.005 ppm Count: 79 Average Difference: 2.628 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 92 Average Difference: -0.063 +/- 0.577 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 116.302 -0.062 RESID 2 (S): HA 4.389 4.389 5.320 -0.931 RESID 2 (S): CB 61.141 61.141 65.501 -4.360 RESID 2 (S): H 8.111 8.111 8.977 -0.866 RESID 3 (Y): N 121.776 121.776 118.254 3.522 RESID 3 (Y): HA 4.545 4.545 5.384 -0.839 RESID 3 (Y): CA 55.295 55.295 57.074 -1.779 RESID 3 (Y): CB 36.113 36.113 39.547 -3.434 RESID 3 (Y): H 8.062 8.062 8.764 -0.702 RESID 4 (G): N 110.102 110.102 108.269 1.833 RESID 4 (G): CA 42.578 42.578 44.862 -2.284 RESID 4 (G): H 8.221 8.221 8.366 -0.145 RESID 5 (R): N 121.307 121.307 121.832 -0.525 RESID 5 (R): HA 4.582 4.582 4.461 0.121 RESID 5 (R): CA 51.020 51.020 55.544 -4.524 RESID 5 (R): CB 27.731 27.731 30.370 -2.639 RESID 5 (R): H 7.967 7.967 8.499 -0.532 RESID 8 (P): HA 4.331 4.331 4.478 -0.147 RESID 8 (P): CA 60.519 60.519 62.948 -2.429 RESID 8 (P): CB 29.290 29.290 33.391 -4.101 RESID 9 (D): N 119.234 119.234 117.705 1.529 RESID 9 (D): HA 4.542 4.542 4.618 -0.076 RESID 9 (D): CB 38.419 38.419 42.255 -3.836 RESID 9 (D): H 8.260 8.260 8.535 -0.275 RESID 10 (V): N 119.005 119.005 114.237 4.768 RESID 10 (V): HA 4.031 4.031 3.606 0.425 RESID 10 (V): CA 60.068 60.068 63.373 -3.305 RESID 10 (V): CB 29.848 29.848 30.295 -0.447 RESID 10 (V): H 7.903 7.903 8.038 -0.135 RESID 11 (E): N 122.556 122.556 119.786 2.770 RESID 11 (E): HA 4.132 4.132 4.193 -0.061 RESID 11 (E): CA 54.758 54.758 57.431 -2.673 RESID 11 (E): CB 27.210 27.210 29.318 -2.108 RESID 11 (E): H 8.304 8.304 8.730 -0.426 RESID 12 (G): N 108.250 108.250 105.587 2.663 RESID 12 (G): CA 42.772 42.772 45.006 -2.234 RESID 12 (G): H 8.187 8.187 8.019 0.168 RESID 13 (M): N 118.678 118.678 117.943 0.735 RESID 13 (M): HA 4.606 4.606 4.843 -0.237 RESID 13 (M): CB 30.713 30.713 35.915 -5.202 RESID 13 (M): H 7.798 7.798 7.420 0.378 RESID 14 (T): N 116.971 116.971 115.005 1.966 RESID 14 (T): HA 4.469 4.469 4.598 -0.129 RESID 14 (T): CA 60.072 60.072 62.425 -2.353 RESID 14 (T): CB 67.533 67.533 71.206 -3.672 RESID 14 (T): H 8.693 8.693 9.081 -0.388 RESID 15 (S): N 121.549 121.549 119.606 1.943 RESID 15 (S): HA 5.369 5.369 5.186 0.183 RESID 15 (S): CA 55.530 55.530 59.816 -4.286 RESID 15 (S): CB 62.465 62.465 64.283 -1.818 RESID 15 (S): H 8.813 8.813 8.128 0.685 RESID 16 (L): N 122.760 122.760 125.233 -2.473 RESID 16 (L): HA 5.115 5.115 4.444 0.671 RESID 16 (L): CA 50.197 50.197 53.970 -3.773 RESID 16 (L): CB 41.621 41.621 44.731 -3.110 RESID 16 (L): H 9.287 9.287 8.333 0.954 RESID 17 (K): N 123.384 123.384 123.469 -0.085 RESID 17 (K): HA 4.794 4.794 5.246 -0.452 RESID 17 (K): CA 52.581 52.581 54.506 -1.925 RESID 17 (K): CB 32.253 32.253 35.794 -3.542 RESID 17 (K): H 9.240 9.240 8.828 0.412 RESID 18 (V): N 129.496 129.496 124.663 4.833 RESID 18 (V): HA 4.765 4.765 4.874 -0.109 RESID 18 (V): CA 58.230 58.230 60.540 -2.310 RESID 18 (V): CB 30.753 30.753 35.866 -5.113 RESID 18 (V): H 9.194 9.194 7.939 1.255 RESID 19 (D): N 126.148 126.148 125.679 0.469 RESID 19 (D): HA 5.298 5.298 5.015 0.283 RESID 19 (D): CA 50.063 50.063 52.454 -2.391 RESID 19 (D): CB 42.733 42.733 45.002 -2.268 RESID 19 (D): H 9.382 9.382 9.060 0.322 RESID 20 (N): N 113.840 113.840 117.174 -3.334 RESID 20 (N): HA 4.458 4.458 4.658 -0.200 RESID 20 (N): CA 51.127 51.127 54.131 -3.004 RESID 20 (N): CB 35.050 35.050 38.135 -3.085 RESID 20 (N): H 8.736 8.736 8.520 0.216 RESID 21 (L): N 115.267 115.267 122.452 -7.185 RESID 21 (L): HA 4.389 4.389 4.771 -0.382 RESID 21 (L): CA 51.169 51.169 53.385 -2.216 RESID 21 (L): CB 41.175 41.175 45.535 -4.359 RESID 21 (L): H 7.661 7.661 8.705 -1.044 RESID 22 (T): N 111.721 111.721 113.562 -1.841 RESID 22 (T): CB 68.066 68.066 69.998 -1.932 RESID 22 (T): H 8.377 8.377 8.319 0.058 RESID 23 (Y): N 122.454 122.454 117.173 5.281 RESID 23 (Y): HA 4.308 4.308 4.190 0.118 RESID 23 (Y): CA 56.577 56.577 59.330 -2.753 RESID 23 (Y): CB 34.393 34.393 36.123 -1.730 RESID 23 (Y): H 8.601 8.601 8.037 0.564 RESID 24 (R): N 114.958 114.958 118.013 -3.055 RESID 24 (R): HA 4.214 4.214 4.247 -0.033 RESID 24 (R): CA 53.271 53.271 55.636 -2.365 RESID 24 (R): CB 27.388 27.388 30.961 -3.573 RESID 24 (R): H 7.366 7.366 7.800 -0.434 RESID 25 (T): N 119.016 119.016 116.610 2.406 RESID 25 (T): HA 4.037 4.037 4.099 -0.062 RESID 25 (T): CA 62.031 62.031 64.986 -2.955 RESID 25 (T): CB 65.705 65.705 69.120 -3.415 RESID 25 (T): H 7.356 7.356 8.232 -0.876 RESID 26 (S): N 124.554 124.554 114.325 10.229 RESID 26 (S): HA 4.834 4.834 4.254 0.580 RESID 26 (S): CA 52.978 52.978 59.239 -6.261 RESID 26 (S): CB 61.637 61.637 62.563 -0.926 RESID 26 (S): H 8.404 8.404 7.924 0.480 RESID 27 (P): HA 4.041 4.041 4.285 -0.244 RESID 27 (P): CA 63.077 63.077 65.364 -2.287 RESID 28 (D): N 115.821 115.821 117.132 -1.311 RESID 28 (D): HA 4.373 4.373 4.458 -0.085 RESID 28 (D): CA 54.581 54.581 57.724 -3.143 RESID 28 (D): CB 38.215 38.215 40.627 -2.412 RESID 28 (D): H 8.022 8.022 8.661 -0.639 RESID 29 (T): N 118.403 118.403 116.650 1.753 RESID 29 (T): HA 3.898 3.898 4.112 -0.214 RESID 29 (T): CA 63.704 63.704 66.160 -2.456 RESID 29 (T): CB 65.555 65.555 68.632 -3.078 RESID 29 (T): H 7.791 7.791 7.668 0.123 RESID 30 (L): N 119.247 119.247 121.432 -2.185 RESID 30 (L): HA 4.038 4.038 4.191 -0.153 RESID 30 (L): CA 55.100 55.100 57.843 -2.743 RESID 30 (L): CB 39.802 39.802 41.609 -1.807 RESID 30 (L): H 7.607 7.607 7.705 -0.098 RESID 31 (R): N 118.798 118.798 119.412 -0.614 RESID 31 (R): HA 3.640 3.640 4.114 -0.474 RESID 31 (R): CA 58.315 58.315 58.992 -0.677 RESID 31 (R): CB 27.554 27.554 29.870 -2.316 RESID 31 (R): H 8.547 8.547 8.123 0.424 RESID 32 (R): N 116.038 116.038 117.262 -1.224 RESID 32 (R): HA 4.062 4.062 4.351 -0.289 RESID 32 (R): CA 56.686 56.686 58.456 -1.770 RESID 32 (R): H 7.732 7.732 7.771 -0.039 RESID 33 (V): N 115.825 115.825 118.301 -2.476 RESID 33 (V): HA 3.844 3.844 3.898 -0.054 RESID 33 (V): CA 62.730 62.730 64.182 -1.452 RESID 33 (V): CB 29.490 29.490 32.707 -3.217 RESID 33 (V): H 7.837 7.837 7.471 0.366 RESID 34 (F): N 116.175 116.175 116.726 -0.551 RESID 34 (F): HA 4.497 4.497 4.925 -0.428 RESID 34 (F): CA 60.254 60.254 59.502 0.752 RESID 34 (F): CB 36.260 36.260 41.331 -5.071 RESID 34 (F): H 8.194 8.194 7.750 0.444 RESID 35 (E): N 119.377 119.377 121.198 -1.821 RESID 35 (E): HA 5.049 5.049 4.217 0.832 RESID 35 (E): CA 54.911 54.911 59.043 -4.132 RESID 35 (E): CB 26.222 26.222 28.809 -2.587 RESID 35 (E): H 8.669 8.669 8.880 -0.211 RESID 36 (K): N 118.371 118.371 118.661 -0.290 RESID 36 (K): HA 3.872 3.872 4.036 -0.164 RESID 36 (K): CA 55.479 55.479 58.362 -2.883 RESID 36 (K): CB 29.220 29.220 31.486 -2.266 RESID 36 (K): H 6.866 6.866 8.260 -1.394 RESID 37 (Y): N 115.053 115.053 118.137 -3.084 RESID 37 (Y): HA 4.313 4.313 4.357 -0.044 RESID 37 (Y): CA 56.131 56.131 59.707 -3.576 RESID 37 (Y): CB 36.762 36.762 39.105 -2.344 RESID 37 (Y): H 7.637 7.637 7.759 -0.122 RESID 38 (G): N 104.732 104.732 105.885 -1.153 RESID 38 (G): CA 41.693 41.693 45.366 -3.673 RESID 38 (G): H 7.353 7.353 7.978 -0.625 RESID 39 (R): N 115.823 115.823 119.029 -3.206 RESID 39 (R): HA 4.326 4.326 4.463 -0.137 RESID 39 (R): CA 54.564 54.564 54.855 -0.291 RESID 39 (R): CB 27.851 27.851 33.077 -5.226 RESID 39 (R): H 7.975 7.975 8.169 -0.194 RESID 40 (V): N 129.287 129.287 120.485 8.802 RESID 40 (V): HA 3.691 3.691 3.468 0.223 RESID 40 (V): CA 59.277 59.277 60.735 -1.458 RESID 40 (V): CB 30.718 30.718 33.447 -2.728 RESID 40 (V): H 8.826 8.826 8.479 0.347 RESID 41 (G): N 115.247 115.247 114.939 0.308 RESID 41 (G): CA 43.210 43.210 45.963 -2.753 RESID 41 (G): H 9.023 9.023 8.150 0.873 RESID 42 (D): N 117.313 117.313 118.702 -1.389 RESID 42 (D): HA 4.647 4.647 4.831 -0.184 RESID 42 (D): CB 41.581 41.581 44.560 -2.979 RESID 42 (D): H 7.375 7.375 8.128 -0.753 RESID 43 (V): N 121.209 121.209 122.914 -1.705 RESID 43 (V): HA 4.643 4.643 4.335 0.308 RESID 43 (V): CB 32.042 32.042 33.861 -1.819 RESID 43 (V): H 7.799 7.799 8.490 -0.691 RESID 44 (Y): N 127.478 127.478 126.472 1.006 RESID 44 (Y): HA 5.054 5.054 4.811 0.243 RESID 44 (Y): CA 52.893 52.893 56.511 -3.618 RESID 44 (Y): CB 38.774 38.774 41.068 -2.294 RESID 44 (Y): H 9.056 9.056 8.075 0.981 RESID 45 (I): N 128.848 128.848 119.886 8.962 RESID 45 (I): HA 4.397 4.397 4.285 0.112 RESID 45 (I): CA 55.655 55.655 57.193 -1.538 RESID 45 (I): CB 36.370 36.370 39.814 -3.444 RESID 45 (I): H 8.484 8.484 8.496 -0.012 RESID 46 (P): HA 4.059 4.059 4.616 -0.557 RESID 46 (P): CA 59.761 59.761 62.385 -2.624 RESID 47 (R): N 119.796 119.796 120.615 -0.819 RESID 47 (R): HA 4.436 4.436 4.035 0.401 RESID 47 (R): CB 29.974 29.974 30.940 -0.966 RESID 47 (R): H 8.131 8.131 7.757 0.374 RESID 48 (D): N 122.427 122.427 120.282 2.145 RESID 48 (D): HA 4.437 4.437 4.490 -0.053 RESID 48 (D): CA 51.648 51.648 55.291 -3.643 RESID 48 (D): CB 40.354 40.354 41.046 -0.692 RESID 48 (D): H 8.511 8.511 8.209 0.302 RESID 49 (R): N 124.150 124.150 118.752 5.398 RESID 49 (R): HA 3.999 3.999 4.471 -0.472 RESID 49 (R): CB 27.658 27.658 31.159 -3.501 RESID 49 (R): H 8.546 8.546 8.498 0.048 RESID 50 (Y): N 118.236 118.236 115.842 2.394 RESID 50 (Y): HA 4.653 4.653 4.837 -0.184 RESID 50 (Y): CB 35.932 35.932 38.944 -3.012 RESID 50 (Y): H 8.376 8.376 7.574 0.802 RESID 51 (T): N 111.445 111.445 111.878 -0.433 RESID 51 (T): HA 4.306 4.306 4.550 -0.244 RESID 51 (T): CA 59.280 59.280 60.808 -1.528 RESID 51 (T): CB 67.748 67.748 71.619 -3.871 RESID 51 (T): H 8.790 8.790 7.256 1.534 RESID 52 (K): N 115.778 115.778 120.175 -4.397 RESID 52 (K): HA 3.986 3.986 4.602 -0.616 RESID 52 (K): CA 55.190 55.190 55.605 -0.415 RESID 52 (K): H 7.947 7.947 8.657 -0.710 RESID 53 (E): N 118.931 118.931 117.062 1.869 RESID 53 (E): HA 4.322 4.322 4.816 -0.494 RESID 53 (E): CB 28.361 28.361 32.165 -3.804 RESID 53 (E): H 7.881 7.881 7.638 0.243 RESID 54 (S): N 116.268 116.268 112.412 3.856 RESID 54 (S): HA 4.324 4.324 4.950 -0.626 RESID 54 (S): CA 55.543 55.543 56.422 -0.879 RESID 54 (S): CB 61.291 61.291 66.685 -5.394 RESID 54 (S): H 8.472 8.472 8.307 0.165 RESID 55 (R): N 121.084 121.084 120.407 0.677 RESID 55 (R): HA 4.333 4.333 4.405 -0.072 RESID 55 (R): CB 28.239 28.239 29.975 -1.736 RESID 55 (R): H 8.121 8.121 8.587 -0.466 RESID 56 (G): CA 43.195 43.195 45.120 -1.925 RESID 56 (G): H 8.334 8.334 8.035 0.299 RESID 57 (F): N 113.361 113.361 114.485 -1.124 RESID 57 (F): HA 5.663 5.663 5.018 0.645 RESID 57 (F): CA 51.884 51.884 55.130 -3.246 RESID 57 (F): CB 39.460 39.460 40.476 -1.016 RESID 57 (F): H 6.980 6.980 7.585 -0.605 RESID 58 (A): N 118.350 118.350 123.307 -4.957 RESID 58 (A): HA 4.816 4.816 4.526 0.290 RESID 58 (A): CA 47.169 47.169 50.628 -3.459 RESID 58 (A): CB 23.281 23.281 21.407 1.874 RESID 58 (A): H 8.854 8.854 8.101 0.753 RESID 59 (F): N 116.210 116.210 118.875 -2.665 RESID 59 (F): HA 5.791 5.791 4.648 1.143 RESID 59 (F): CA 53.739 53.739 56.831 -3.092 RESID 59 (F): CB 38.926 38.926 41.211 -2.285 RESID 59 (F): H 9.011 9.011 7.929 1.082 RESID 60 (V): N 123.082 123.082 120.812 2.270 RESID 60 (V): HA 4.347 4.347 4.386 -0.039 RESID 60 (V): CA 58.696 58.696 61.752 -3.056 RESID 60 (V): CB 31.593 31.593 32.843 -1.250 RESID 60 (V): H 8.878 8.878 7.568 1.310 RESID 61 (R): N 125.689 125.689 126.856 -1.167 RESID 61 (R): HA 5.232 5.232 5.274 -0.042 RESID 61 (R): CA 52.185 52.185 54.252 -2.067 RESID 61 (R): H 8.649 8.649 9.000 -0.351 RESID 62 (F): N 123.552 123.552 123.835 -0.283 RESID 62 (F): HA 4.829 4.829 4.679 0.150 RESID 62 (F): CA 54.999 54.999 55.589 -0.590 RESID 62 (F): CB 39.483 39.483 41.555 -2.072 RESID 62 (F): H 9.152 9.152 8.496 0.656 RESID 63 (H): N 119.487 119.487 118.043 1.444 RESID 63 (H): HA 4.401 4.401 4.721 -0.320 RESID 63 (H): CB 27.417 27.417 30.580 -3.163 RESID 63 (H): H 7.904 7.904 8.001 -0.097 RESID 64 (D): N 119.624 119.624 120.112 -0.488 RESID 64 (D): HA 5.032 5.032 4.927 0.105 RESID 64 (D): CA 50.238 50.238 53.305 -3.067 RESID 64 (D): CB 41.570 41.570 42.652 -1.082 RESID 64 (D): H 9.103 9.103 7.942 1.161 RESID 65 (K): N 127.479 127.479 125.901 1.578 RESID 65 (K): HA 3.860 3.860 4.178 -0.318 RESID 65 (K): CA 57.124 57.124 58.771 -1.647 RESID 65 (K): CB 30.285 30.285 32.298 -2.013 RESID 65 (K): H 8.743 8.743 8.849 -0.106 RESID 66 (R): N 118.795 118.795 118.973 -0.178 RESID 66 (R): HA 4.063 4.063 4.450 -0.387 RESID 66 (R): CA 56.060 56.060 58.278 -2.218 RESID 66 (R): CB 26.773 26.773 29.514 -2.741 RESID 66 (R): H 8.604 8.604 8.945 -0.341 RESID 67 (D): N 119.686 119.686 119.545 0.141 RESID 67 (D): HA 4.202 4.202 4.647 -0.445 RESID 67 (D): CA 54.218 54.218 57.219 -3.001 RESID 67 (D): CB 38.074 38.074 40.543 -2.469 RESID 67 (D): H 7.105 7.105 7.906 -0.801 RESID 68 (A): N 119.709 119.709 122.999 -3.290 RESID 68 (A): HA 2.826 2.826 3.674 -0.848 RESID 68 (A): CA 51.679 51.679 54.884 -3.205 RESID 68 (A): CB 15.590 15.590 18.515 -2.925 RESID 68 (A): H 6.848 6.848 8.046 -1.198 RESID 69 (E): N 117.431 117.431 119.829 -2.398 RESID 69 (E): HA 3.655 3.655 3.887 -0.232 RESID 69 (E): CA 57.169 57.169 59.949 -2.780 RESID 69 (E): CB 26.500 26.500 29.544 -3.043 RESID 69 (E): H 8.008 8.008 8.366 -0.358 RESID 70 (D): N 120.512 120.512 119.157 1.355 RESID 70 (D): HA 4.266 4.266 4.390 -0.124 RESID 70 (D): CB 37.517 37.517 40.463 -2.946 RESID 70 (D): H 8.022 8.022 7.691 0.331 RESID 71 (A): N 122.325 122.325 121.858 0.467 RESID 71 (A): HA 2.785 2.785 2.551 0.234 RESID 71 (A): CA 51.734 51.734 54.410 -2.676 RESID 71 (A): CB 17.148 17.148 18.395 -1.247 RESID 71 (A): H 8.109 8.109 7.345 0.764 RESID 72 (M): N 118.595 118.595 118.550 0.045 RESID 72 (M): HA 3.657 3.657 4.064 -0.407 RESID 72 (M): CA 57.163 57.163 58.749 -1.586 RESID 72 (M): CB 30.248 30.248 32.751 -2.503 RESID 72 (M): H 8.293 8.293 8.156 0.137 RESID 73 (D): N 117.126 117.126 118.525 -1.399 RESID 73 (D): HA 4.324 4.324 4.431 -0.107 RESID 73 (D): CA 54.048 54.048 56.032 -1.984 RESID 73 (D): CB 38.348 38.348 40.887 -2.539 RESID 73 (D): H 7.784 7.784 8.095 -0.311 RESID 74 (A): N 117.971 117.971 117.570 0.401 RESID 74 (A): HA 4.111 4.111 4.445 -0.334 RESID 74 (A): CA 51.374 51.374 52.209 -0.834 RESID 74 (A): CB 17.653 17.653 20.455 -2.802 RESID 74 (A): H 7.366 7.366 7.406 -0.040 RESID 75 (M): N 112.248 112.248 115.015 -2.767 RESID 75 (M): HA 4.756 4.756 4.543 0.213 RESID 75 (M): CA 50.696 50.696 54.398 -3.702 RESID 75 (M): H 8.077 8.077 7.406 0.671 RESID 76 (D): N 120.144 120.144 121.732 -1.588 RESID 76 (D): HA 4.413 4.413 4.414 -0.001 RESID 76 (D): CA 54.930 54.930 56.095 -1.165 RESID 76 (D): CB 38.580 38.580 40.797 -2.217 RESID 76 (D): H 7.915 7.915 7.777 0.138 RESID 77 (G): N 117.810 117.810 113.546 4.264 RESID 77 (G): CA 42.848 42.848 45.724 -2.877 RESID 77 (G): H 8.680 8.680 8.540 0.140 RESID 78 (A): N 123.748 123.748 122.425 1.323 RESID 78 (A): HA 4.327 4.327 4.319 0.008 RESID 78 (A): CA 48.968 48.968 51.543 -2.575 RESID 78 (A): CB 17.479 17.479 19.367 -1.888 RESID 78 (A): H 7.918 7.918 7.585 0.333 RESID 79 (V): N 118.622 118.622 117.679 0.943 RESID 79 (V): HA 4.640 4.640 3.823 0.817 RESID 79 (V): CB 29.622 29.622 30.980 -1.358 RESID 79 (V): H 8.091 8.091 7.971 0.120 RESID 80 (L): N 129.451 129.451 119.841 9.610 RESID 80 (L): HA 4.545 4.545 4.403 0.142 RESID 80 (L): CA 51.948 51.948 56.368 -4.420 RESID 80 (L): CB 42.680 42.680 40.834 1.846 RESID 80 (L): H 8.875 8.875 8.242 0.633 RESID 81 (D): N 129.610 129.610 119.204 10.406 RESID 81 (D): HA 4.233 4.233 4.640 -0.407 RESID 81 (D): CA 52.275 52.275 54.615 -2.340 RESID 81 (D): CB 37.258 37.258 41.732 -4.474 RESID 81 (D): H 9.445 9.445 8.229 1.216 RESID 82 (G): N 100.657 100.657 107.685 -7.028 RESID 82 (G): CA 42.885 42.885 45.134 -2.249 RESID 82 (G): H 8.008 8.008 8.440 -0.432 RESID 83 (R): N 120.179 120.179 117.702 2.477 RESID 83 (R): HA 4.546 4.546 4.512 0.034 RESID 83 (R): CA 50.948 50.948 55.773 -4.824 RESID 83 (R): CB 30.568 30.568 31.616 -1.048 RESID 83 (R): H 7.499 7.499 7.870 -0.371 RESID 84 (E): N 121.274 121.274 117.022 4.252 RESID 84 (E): HA 4.319 4.319 4.487 -0.168 RESID 84 (E): CA 53.017 53.017 56.200 -3.183 RESID 84 (E): CB 27.189 27.189 31.062 -3.873 RESID 84 (E): H 8.369 8.369 7.935 0.434 RESID 85 (L): N 128.104 128.104 118.857 9.247 RESID 85 (L): HA 4.550 4.550 4.753 -0.203 RESID 85 (L): CA 51.786 51.786 53.046 -1.260 RESID 85 (L): CB 40.888 40.888 46.547 -5.659 RESID 85 (L): H 9.356 9.356 8.519 0.837 RESID 86 (R): N 121.349 121.349 119.923 1.426 RESID 86 (R): HA 5.154 5.154 5.126 0.028 RESID 86 (R): CA 51.649 51.649 53.926 -2.277 RESID 86 (R): CB 29.575 29.575 33.588 -4.013 RESID 86 (R): H 7.677 7.677 8.494 -0.817 RESID 87 (V): N 126.888 126.888 123.415 3.473 RESID 87 (V): HA 5.141 5.141 4.732 0.409 RESID 87 (V): CA 58.525 58.525 60.876 -2.351 RESID 87 (V): CB 31.933 31.933 34.944 -3.011 RESID 87 (V): H 9.435 9.435 9.208 0.227 RESID 88 (Q): N 122.184 122.184 120.978 1.206 RESID 88 (Q): HA 4.935 4.935 4.701 0.234 RESID 88 (Q): CA 50.990 50.990 53.321 -2.331 RESID 88 (Q): CB 31.360 31.360 31.524 -0.164 RESID 88 (Q): H 8.520 8.520 8.747 -0.227 RESID 89 (M): N 122.187 122.187 120.417 1.770 RESID 89 (M): HA 4.660 4.660 4.302 0.358 RESID 89 (M): CB 29.398 29.398 32.011 -2.613 RESID 89 (M): H 8.699 8.699 8.978 -0.279 RESID 90 (A): N 127.406 127.406 125.766 1.640 RESID 90 (A): HA 4.449 4.449 4.177 0.272 RESID 90 (A): CA 49.582 49.582 51.986 -2.404 RESID 90 (A): CB 17.798 17.798 19.990 -2.192 RESID 90 (A): H 8.592 8.592 8.781 -0.189 RESID 91 (R): N 119.981 119.981 113.932 6.049 RESID 91 (R): HA 4.319 4.319 3.809 0.510 RESID 91 (R): CA 53.218 53.218 57.344 -4.126 RESID 91 (R): CB 28.634 28.634 28.164 0.470 RESID 91 (R): H 8.299 8.299 8.287 0.012 RESID 92 (Y): N 121.757 121.757 116.736 5.021 RESID 92 (Y): HA 4.466 4.466 4.721 -0.255 RESID 92 (Y): CA 55.090 55.090 56.175 -1.085 RESID 92 (Y): CB 36.470 36.470 40.944 -4.474 RESID 92 (Y): H 8.182 8.182 7.411 0.771 RESID 93 (G): N 110.707 110.707 107.189 3.518 RESID 93 (G): CA 42.342 42.342 45.460 -3.118 RESID 93 (G): H 7.969 7.969 8.525 -0.556 RESID 94 (R): N 121.504 121.504 122.814 -1.310 RESID 94 (R): HA 4.465 4.465 4.543 -0.078 RESID 94 (R): CA 51.049 51.049 54.703 -3.654 RESID 94 (R): H 7.930 7.930 8.099 -0.169 RESID 97 (D): N 120.004 120.004 118.077 1.927 RESID 97 (D): H 8.289 8.289 8.118 0.171 RESID 98 (S): N 115.594 115.594 114.926 0.668 RESID 98 (S): HA 4.348 4.348 4.181 0.167 RESID 98 (S): CB 61.181 61.181 62.704 -1.523 RESID 98 (S): H 8.128 8.128 8.749 -0.621 RESID 99 (H): CB 27.069 27.069 32.184 -5.115 RESID 99 (H): H 8.290 8.290 7.770 0.520 RESID 100 (H): N 120.371 120.371 119.522 0.849 RESID 100 (H): CB 27.050 27.050 31.520 -4.470 RESID 100 (H): H 7.251 7.251 7.560 -0.309 N HA C CA CB H RESID 3 (Y): 3.522 -0.839 ----- -1.779 -3.434 -0.702 RESID 4 (G): 1.833 ----- ----- -2.284 ----- -0.145 RESID 5 (R): -0.525 0.121 ----- -4.524 -2.639 -0.532 RESID 8 (P): ----- -0.147 ----- -2.429 -4.101 ----- RESID 9 (D): 1.529 -0.076 ----- ----- -3.836 -0.275 RESID 10 (V): 4.768 0.425 ----- -3.305 -0.447 -0.135 RESID 11 (E): 2.770 -0.061 ----- -2.673 -2.108 -0.426 RESID 12 (G): 2.663 ----- ----- -2.234 ----- 0.168 RESID 13 (M): 0.735 -0.237 ----- ----- -5.202 0.378 RESID 14 (T): 1.966 -0.129 ----- -2.353 -3.672 -0.388 RESID 15 (S): 1.943 0.183 ----- -4.286 -1.818 0.685 RESID 16 (L): -2.473 0.671 ----- -3.773 -3.110 0.954 RESID 17 (K): -0.085 -0.452 ----- -1.925 -3.542 0.412 RESID 18 (V): 4.833 -0.109 ----- -2.310 -5.113 1.255 RESID 19 (D): 0.469 0.283 ----- -2.391 -2.268 0.322 RESID 20 (N): -3.334 -0.200 ----- -3.004 -3.085 0.216 RESID 21 (L): -7.185 -0.382 ----- -2.216 -4.359 -1.044 RESID 22 (T): -1.841 ----- ----- ----- -1.932 0.058 RESID 23 (Y): 5.281 0.118 ----- -2.753 -1.730 0.564 RESID 24 (R): -3.055 -0.033 ----- -2.365 -3.573 -0.434 RESID 25 (T): 2.406 -0.062 ----- -2.955 -3.415 -0.876 RESID 26 (S): 10.229 0.580 ----- -6.261 -0.926 0.480 RESID 27 (P): ----- -0.244 ----- -2.287 ----- ----- RESID 28 (D): -1.311 -0.085 ----- -3.143 -2.412 -0.639 RESID 29 (T): 1.753 -0.214 ----- -2.456 -3.078 0.123 RESID 30 (L): -2.185 -0.153 ----- -2.743 -1.807 -0.098 RESID 31 (R): -0.614 -0.474 ----- -0.677 -2.316 0.424 RESID 32 (R): -1.224 -0.289 ----- -1.770 ----- -0.039 RESID 33 (V): -2.476 -0.054 ----- -1.452 -3.217 0.366 RESID 34 (F): -0.551 -0.428 ----- 0.752 -5.071 0.444 RESID 35 (E): -1.821 0.832 ----- -4.132 -2.587 -0.211 RESID 36 (K): -0.290 -0.164 ----- -2.883 -2.266 -1.394 RESID 37 (Y): -3.084 -0.044 ----- -3.576 -2.344 -0.122 RESID 38 (G): -1.153 ----- ----- -3.673 ----- -0.625 RESID 39 (R): -3.206 -0.137 ----- -0.291 -5.226 -0.194 RESID 40 (V): 8.802 0.223 ----- -1.458 -2.728 0.347 RESID 41 (G): 0.308 ----- ----- -2.753 ----- 0.873 RESID 42 (D): -1.389 -0.184 ----- ----- -2.979 -0.753 RESID 43 (V): -1.705 0.308 ----- ----- -1.819 -0.691 RESID 44 (Y): 1.006 0.243 ----- -3.618 -2.294 0.981 RESID 45 (I): 8.962 0.112 ----- -1.538 -3.444 -0.012 RESID 46 (P): ----- -0.557 ----- -2.624 ----- ----- RESID 47 (R): -0.819 0.401 ----- ----- -0.966 0.374 RESID 48 (D): 2.145 -0.053 ----- -3.643 -0.692 0.302 RESID 49 (R): 5.398 -0.472 ----- ----- -3.501 0.048 RESID 50 (Y): 2.394 -0.184 ----- ----- -3.012 0.802 RESID 51 (T): -0.433 -0.244 ----- -1.528 -3.871 1.534 RESID 52 (K): -4.397 -0.616 ----- -0.415 ----- -0.710 RESID 53 (E): 1.869 -0.494 ----- ----- -3.804 0.243 RESID 54 (S): 3.856 -0.626 ----- -0.879 -5.394 0.165 RESID 55 (R): 0.677 -0.072 ----- ----- -1.736 -0.466 RESID 56 (G): ----- ----- ----- -1.925 ----- 0.299 RESID 57 (F): -1.124 0.645 ----- -3.246 -1.016 -0.605 RESID 58 (A): -4.957 0.290 ----- -3.459 1.874 0.753 RESID 59 (F): -2.665 1.143 ----- -3.092 -2.285 1.082 RESID 60 (V): 2.270 -0.039 ----- -3.056 -1.250 1.310 RESID 61 (R): -1.167 -0.042 ----- -2.067 ----- -0.351 RESID 62 (F): -0.283 0.150 ----- -0.590 -2.072 0.656 RESID 63 (H): 1.444 -0.320 ----- ----- -3.163 -0.097 RESID 64 (D): -0.488 0.105 ----- -3.067 -1.082 1.161 RESID 65 (K): 1.578 -0.318 ----- -1.647 -2.013 -0.106 RESID 66 (R): -0.178 -0.387 ----- -2.218 -2.741 -0.341 RESID 67 (D): 0.141 -0.445 ----- -3.001 -2.469 -0.801 RESID 68 (A): -3.290 -0.848 ----- -3.205 -2.925 -1.198 RESID 69 (E): -2.398 -0.232 ----- -2.780 -3.043 -0.358 RESID 70 (D): 1.355 -0.124 ----- ----- -2.946 0.331 RESID 71 (A): 0.467 0.234 ----- -2.676 -1.247 0.764 RESID 72 (M): 0.045 -0.407 ----- -1.586 -2.503 0.137 RESID 73 (D): -1.399 -0.107 ----- -1.984 -2.539 -0.311 RESID 74 (A): 0.401 -0.334 ----- -0.834 -2.802 -0.040 RESID 75 (M): -2.767 0.213 ----- -3.702 ----- 0.671 RESID 76 (D): -1.588 -0.001 ----- -1.165 -2.217 0.138 RESID 77 (G): 4.264 ----- ----- -2.877 ----- 0.140 RESID 78 (A): 1.323 0.008 ----- -2.575 -1.888 0.333 RESID 79 (V): 0.943 0.817 ----- ----- -1.358 0.120 RESID 80 (L): 9.610 0.142 ----- -4.420 1.846 0.633 RESID 81 (D): 10.406 -0.407 ----- -2.340 -4.474 1.216 RESID 82 (G): -7.028 ----- ----- -2.249 ----- -0.432 RESID 83 (R): 2.477 0.034 ----- -4.824 -1.048 -0.371 RESID 84 (E): 4.252 -0.168 ----- -3.183 -3.873 0.434 RESID 85 (L): 9.247 -0.203 ----- -1.260 -5.659 0.837 RESID 86 (R): 1.426 0.028 ----- -2.277 -4.013 -0.817 RESID 87 (V): 3.473 0.409 ----- -2.351 -3.011 0.227 RESID 88 (Q): 1.206 0.234 ----- -2.331 -0.164 -0.227 RESID 89 (M): 1.770 0.358 ----- ----- -2.613 -0.279 RESID 90 (A): 1.640 0.272 ----- -2.404 -2.192 -0.189 RESID 91 (R): 6.049 0.510 ----- -4.126 0.470 0.012 RESID 92 (Y): 5.021 -0.255 ----- -1.085 -4.474 0.771 RESID 93 (G): 3.518 ----- ----- -3.118 ----- -0.556 RESID 94 (R): -1.310 -0.078 ----- -3.654 ----- -0.169 RESID 97 (D): 1.927 ----- ----- ----- ----- 0.171 RESID 98 (S): 0.668 0.167 ----- ----- -1.523 -0.621 RESID 99 (H): ----- ----- ----- ----- -5.115 0.520 RESID 100 (H): 0.849 ----- ----- ----- -4.470 -0.309 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 90 Average Difference: -0.934 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 99 Average Difference: 0.044 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.780 ppm Count: 76 Average Difference: 2.539 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 3.056 ppm Count: 79 Average Difference: 2.674 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 92 Average Difference: -0.057 +/- 0.605 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 118.388 -2.148 RESID 2 (S): HA 4.389 4.389 4.838 -0.449 RESID 2 (S): CB 61.141 61.141 64.451 -3.310 RESID 2 (S): H 8.111 8.111 8.336 -0.225 RESID 3 (Y): N 121.776 121.776 117.205 4.571 RESID 3 (Y): HA 4.545 4.545 5.077 -0.532 RESID 3 (Y): CA 55.295 55.295 58.267 -2.971 RESID 3 (Y): CB 36.113 36.113 39.650 -3.537 RESID 3 (Y): H 8.062 8.062 8.800 -0.738 RESID 4 (G): N 110.102 110.102 108.866 1.236 RESID 4 (G): CA 42.578 42.578 44.195 -1.617 RESID 4 (G): H 8.221 8.221 7.329 0.892 RESID 5 (R): N 121.307 121.307 120.240 1.067 RESID 5 (R): HA 4.582 4.582 4.708 -0.126 RESID 5 (R): CA 51.020 51.020 54.196 -3.176 RESID 5 (R): CB 27.731 27.731 31.497 -3.766 RESID 5 (R): H 7.967 7.967 8.271 -0.304 RESID 8 (P): HA 4.331 4.331 4.502 -0.171 RESID 8 (P): CA 60.519 60.519 62.627 -2.108 RESID 8 (P): CB 29.290 29.290 32.702 -3.412 RESID 9 (D): N 119.234 119.234 119.413 -0.179 RESID 9 (D): HA 4.542 4.542 4.566 -0.024 RESID 9 (D): CB 38.419 38.419 40.953 -2.534 RESID 9 (D): H 8.260 8.260 8.646 -0.386 RESID 10 (V): N 119.005 119.005 113.126 5.879 RESID 10 (V): HA 4.031 4.031 3.710 0.321 RESID 10 (V): CA 60.068 60.068 63.484 -3.416 RESID 10 (V): CB 29.848 29.848 30.824 -0.976 RESID 10 (V): H 7.903 7.903 7.733 0.170 RESID 11 (E): N 122.556 122.556 119.721 2.835 RESID 11 (E): HA 4.132 4.132 4.318 -0.186 RESID 11 (E): CA 54.758 54.758 57.786 -3.029 RESID 11 (E): CB 27.210 27.210 29.299 -2.088 RESID 11 (E): H 8.304 8.304 8.803 -0.499 RESID 12 (G): N 108.250 108.250 106.207 2.043 RESID 12 (G): CA 42.772 42.772 44.902 -2.130 RESID 12 (G): H 8.187 8.187 8.004 0.183 RESID 13 (M): N 118.678 118.678 116.961 1.717 RESID 13 (M): HA 4.606 4.606 5.195 -0.589 RESID 13 (M): CB 30.713 30.713 36.431 -5.718 RESID 13 (M): H 7.798 7.798 7.612 0.186 RESID 14 (T): N 116.971 116.971 114.989 1.982 RESID 14 (T): HA 4.469 4.469 4.843 -0.374 RESID 14 (T): CA 60.072 60.072 61.589 -1.517 RESID 14 (T): CB 67.533 67.533 71.841 -4.308 RESID 14 (T): H 8.693 8.693 8.198 0.495 RESID 15 (S): N 121.549 121.549 114.656 6.893 RESID 15 (S): HA 5.369 5.369 4.772 0.597 RESID 15 (S): CA 55.530 55.530 58.943 -3.413 RESID 15 (S): CB 62.465 62.465 63.780 -1.315 RESID 15 (S): H 8.813 8.813 8.752 0.061 RESID 16 (L): N 122.760 122.760 124.444 -1.684 RESID 16 (L): HA 5.115 5.115 4.584 0.531 RESID 16 (L): CA 50.197 50.197 53.846 -3.649 RESID 16 (L): CB 41.621 41.621 44.956 -3.335 RESID 16 (L): H 9.287 9.287 8.408 0.879 RESID 17 (K): N 123.384 123.384 123.206 0.178 RESID 17 (K): HA 4.794 4.794 5.297 -0.503 RESID 17 (K): CA 52.581 52.581 54.254 -1.673 RESID 17 (K): CB 32.253 32.253 36.207 -3.954 RESID 17 (K): H 9.240 9.240 8.965 0.275 RESID 18 (V): N 129.496 129.496 124.556 4.940 RESID 18 (V): HA 4.765 4.765 4.690 0.075 RESID 18 (V): CA 58.230 58.230 60.378 -2.148 RESID 18 (V): CB 30.753 30.753 35.591 -4.838 RESID 18 (V): H 9.194 9.194 7.898 1.296 RESID 19 (D): N 126.148 126.148 123.737 2.411 RESID 19 (D): HA 5.298 5.298 5.118 0.180 RESID 19 (D): CA 50.063 50.063 52.389 -2.326 RESID 19 (D): CB 42.733 42.733 45.015 -2.282 RESID 19 (D): H 9.382 9.382 8.890 0.492 RESID 20 (N): N 113.840 113.840 117.089 -3.249 RESID 20 (N): HA 4.458 4.458 4.608 -0.150 RESID 20 (N): CA 51.127 51.127 54.216 -3.089 RESID 20 (N): CB 35.050 35.050 38.061 -3.011 RESID 20 (N): H 8.736 8.736 8.695 0.041 RESID 21 (L): N 115.267 115.267 122.495 -7.228 RESID 21 (L): HA 4.389 4.389 4.668 -0.279 RESID 21 (L): CA 51.169 51.169 53.450 -2.281 RESID 21 (L): CB 41.175 41.175 45.453 -4.278 RESID 21 (L): H 7.661 7.661 8.478 -0.817 RESID 22 (T): N 111.721 111.721 113.846 -2.125 RESID 22 (T): CB 68.066 68.066 69.307 -1.241 RESID 22 (T): H 8.377 8.377 8.241 0.136 RESID 23 (Y): N 122.454 122.454 118.696 3.758 RESID 23 (Y): HA 4.308 4.308 4.120 0.188 RESID 23 (Y): CA 56.577 56.577 59.799 -3.222 RESID 23 (Y): CB 34.393 34.393 36.212 -1.819 RESID 23 (Y): H 8.601 8.601 8.344 0.257 RESID 24 (R): N 114.958 114.958 117.145 -2.187 RESID 24 (R): HA 4.214 4.214 4.203 0.011 RESID 24 (R): CA 53.271 53.271 55.801 -2.530 RESID 24 (R): CB 27.388 27.388 30.664 -3.276 RESID 24 (R): H 7.366 7.366 7.645 -0.279 RESID 25 (T): N 119.016 119.016 115.957 3.059 RESID 25 (T): HA 4.037 4.037 4.058 -0.021 RESID 25 (T): CA 62.031 62.031 64.810 -2.779 RESID 25 (T): CB 65.705 65.705 68.939 -3.235 RESID 25 (T): H 7.356 7.356 8.142 -0.786 RESID 26 (S): N 124.554 124.554 112.971 11.583 RESID 26 (S): HA 4.834 4.834 4.194 0.640 RESID 26 (S): CA 52.978 52.978 59.103 -6.125 RESID 26 (S): CB 61.637 61.637 63.088 -1.451 RESID 26 (S): H 8.404 8.404 7.929 0.475 RESID 27 (P): HA 4.041 4.041 4.312 -0.271 RESID 27 (P): CA 63.077 63.077 65.403 -2.326 RESID 28 (D): N 115.821 115.821 117.304 -1.483 RESID 28 (D): HA 4.373 4.373 4.506 -0.133 RESID 28 (D): CA 54.581 54.581 57.391 -2.810 RESID 28 (D): CB 38.215 38.215 40.415 -2.200 RESID 28 (D): H 8.022 8.022 8.592 -0.570 RESID 29 (T): N 118.403 118.403 116.710 1.693 RESID 29 (T): HA 3.898 3.898 4.111 -0.213 RESID 29 (T): CA 63.704 63.704 66.623 -2.919 RESID 29 (T): CB 65.555 65.555 68.727 -3.172 RESID 29 (T): H 7.791 7.791 7.569 0.222 RESID 30 (L): N 119.247 119.247 121.271 -2.024 RESID 30 (L): HA 4.038 4.038 4.176 -0.138 RESID 30 (L): CA 55.100 55.100 57.816 -2.716 RESID 30 (L): CB 39.802 39.802 41.560 -1.758 RESID 30 (L): H 7.607 7.607 7.658 -0.051 RESID 31 (R): N 118.798 118.798 119.340 -0.542 RESID 31 (R): HA 3.640 3.640 4.093 -0.453 RESID 31 (R): CA 58.315 58.315 59.016 -0.701 RESID 31 (R): CB 27.554 27.554 29.822 -2.268 RESID 31 (R): H 8.547 8.547 8.039 0.508 RESID 32 (R): N 116.038 116.038 117.667 -1.629 RESID 32 (R): HA 4.062 4.062 4.310 -0.248 RESID 32 (R): CA 56.686 56.686 58.514 -1.828 RESID 32 (R): H 7.732 7.732 7.682 0.050 RESID 33 (V): N 115.825 115.825 118.234 -2.409 RESID 33 (V): HA 3.844 3.844 3.897 -0.053 RESID 33 (V): CA 62.730 62.730 64.723 -1.993 RESID 33 (V): CB 29.490 29.490 32.305 -2.815 RESID 33 (V): H 7.837 7.837 7.708 0.129 RESID 34 (F): N 116.175 116.175 116.398 -0.223 RESID 34 (F): HA 4.497 4.497 4.894 -0.397 RESID 34 (F): CA 60.254 60.254 59.562 0.692 RESID 34 (F): CB 36.260 36.260 41.206 -4.946 RESID 34 (F): H 8.194 8.194 7.671 0.523 RESID 35 (E): N 119.377 119.377 121.231 -1.854 RESID 35 (E): HA 5.049 5.049 4.212 0.837 RESID 35 (E): CA 54.911 54.911 58.950 -4.039 RESID 35 (E): CB 26.222 26.222 28.820 -2.598 RESID 35 (E): H 8.669 8.669 8.876 -0.207 RESID 36 (K): N 118.371 118.371 118.725 -0.354 RESID 36 (K): HA 3.872 3.872 4.031 -0.159 RESID 36 (K): CA 55.479 55.479 58.362 -2.883 RESID 36 (K): CB 29.220 29.220 31.481 -2.261 RESID 36 (K): H 6.866 6.866 8.247 -1.381 RESID 37 (Y): N 115.053 115.053 118.123 -3.070 RESID 37 (Y): HA 4.313 4.313 4.338 -0.025 RESID 37 (Y): CA 56.131 56.131 59.779 -3.648 RESID 37 (Y): CB 36.762 36.762 39.054 -2.292 RESID 37 (Y): H 7.637 7.637 7.807 -0.170 RESID 38 (G): N 104.732 104.732 105.757 -1.025 RESID 38 (G): CA 41.693 41.693 45.311 -3.618 RESID 38 (G): H 7.353 7.353 7.964 -0.611 RESID 39 (R): N 115.823 115.823 119.143 -3.320 RESID 39 (R): HA 4.326 4.326 4.459 -0.133 RESID 39 (R): CA 54.564 54.564 55.150 -0.586 RESID 39 (R): CB 27.851 27.851 32.951 -5.100 RESID 39 (R): H 7.975 7.975 8.105 -0.130 RESID 40 (V): N 129.287 129.287 119.994 9.293 RESID 40 (V): HA 3.691 3.691 3.436 0.255 RESID 40 (V): CA 59.277 59.277 60.993 -1.716 RESID 40 (V): CB 30.718 30.718 33.535 -2.817 RESID 40 (V): H 8.826 8.826 8.389 0.437 RESID 41 (G): N 115.247 115.247 115.132 0.115 RESID 41 (G): CA 43.210 43.210 45.987 -2.777 RESID 41 (G): H 9.023 9.023 8.061 0.962 RESID 42 (D): N 117.313 117.313 118.739 -1.426 RESID 42 (D): HA 4.647 4.647 4.809 -0.162 RESID 42 (D): CB 41.581 41.581 44.517 -2.936 RESID 42 (D): H 7.375 7.375 8.128 -0.753 RESID 43 (V): N 121.209 121.209 122.868 -1.659 RESID 43 (V): HA 4.643 4.643 4.300 0.343 RESID 43 (V): CB 32.042 32.042 33.855 -1.813 RESID 43 (V): H 7.799 7.799 8.463 -0.664 RESID 44 (Y): N 127.478 127.478 126.199 1.279 RESID 44 (Y): HA 5.054 5.054 4.793 0.261 RESID 44 (Y): CA 52.893 52.893 56.479 -3.586 RESID 44 (Y): CB 38.774 38.774 40.926 -2.152 RESID 44 (Y): H 9.056 9.056 8.036 1.020 RESID 45 (I): N 128.848 128.848 119.884 8.964 RESID 45 (I): HA 4.397 4.397 4.303 0.094 RESID 45 (I): CA 55.655 55.655 57.169 -1.514 RESID 45 (I): CB 36.370 36.370 39.921 -3.551 RESID 45 (I): H 8.484 8.484 8.483 0.001 RESID 46 (P): HA 4.059 4.059 4.687 -0.628 RESID 46 (P): CA 59.761 59.761 62.649 -2.888 RESID 47 (R): N 119.796 119.796 119.826 -0.030 RESID 47 (R): HA 4.436 4.436 4.179 0.257 RESID 47 (R): CB 29.974 29.974 30.645 -0.671 RESID 47 (R): H 8.131 8.131 8.012 0.119 RESID 48 (D): N 122.427 122.427 119.564 2.863 RESID 48 (D): HA 4.437 4.437 4.337 0.100 RESID 48 (D): CA 51.648 51.648 54.768 -3.120 RESID 48 (D): CB 40.354 40.354 41.703 -1.349 RESID 48 (D): H 8.511 8.511 8.404 0.107 RESID 49 (R): N 124.150 124.150 117.734 6.416 RESID 49 (R): HA 3.999 3.999 4.374 -0.375 RESID 49 (R): CB 27.658 27.658 31.781 -4.123 RESID 49 (R): H 8.546 8.546 8.378 0.168 RESID 50 (Y): N 118.236 118.236 114.637 3.599 RESID 50 (Y): HA 4.653 4.653 5.013 -0.360 RESID 50 (Y): CB 35.932 35.932 38.914 -2.982 RESID 50 (Y): H 8.376 8.376 7.390 0.986 RESID 51 (T): N 111.445 111.445 115.526 -4.081 RESID 51 (T): HA 4.306 4.306 4.608 -0.302 RESID 51 (T): CA 59.280 59.280 60.535 -1.255 RESID 51 (T): CB 67.748 67.748 70.794 -3.046 RESID 51 (T): H 8.790 8.790 8.302 0.488 RESID 52 (K): N 115.778 115.778 118.452 -2.674 RESID 52 (K): HA 3.986 3.986 4.592 -0.606 RESID 52 (K): CA 55.190 55.190 55.910 -0.720 RESID 52 (K): H 7.947 7.947 8.451 -0.504 RESID 53 (E): N 118.931 118.931 117.259 1.672 RESID 53 (E): HA 4.322 4.322 4.733 -0.411 RESID 53 (E): CB 28.361 28.361 32.180 -3.819 RESID 53 (E): H 7.881 7.881 7.696 0.185 RESID 54 (S): N 116.268 116.268 114.271 1.997 RESID 54 (S): HA 4.324 4.324 4.718 -0.394 RESID 54 (S): CA 55.543 55.543 57.009 -1.466 RESID 54 (S): CB 61.291 61.291 65.099 -3.808 RESID 54 (S): H 8.472 8.472 8.545 -0.073 RESID 55 (R): N 121.084 121.084 121.650 -0.566 RESID 55 (R): HA 4.333 4.333 4.585 -0.252 RESID 55 (R): CB 28.239 28.239 31.443 -3.204 RESID 55 (R): H 8.121 8.121 8.419 -0.298 RESID 56 (G): CA 43.195 43.195 44.895 -1.700 RESID 56 (G): H 8.334 8.334 8.926 -0.592 RESID 57 (F): N 113.361 113.361 115.184 -1.823 RESID 57 (F): HA 5.663 5.663 4.946 0.717 RESID 57 (F): CA 51.884 51.884 55.178 -3.294 RESID 57 (F): CB 39.460 39.460 40.565 -1.105 RESID 57 (F): H 6.980 6.980 7.531 -0.551 RESID 58 (A): N 118.350 118.350 122.830 -4.480 RESID 58 (A): HA 4.816 4.816 4.598 0.218 RESID 58 (A): CA 47.169 47.169 50.765 -3.596 RESID 58 (A): CB 23.281 23.281 21.497 1.784 RESID 58 (A): H 8.854 8.854 8.077 0.777 RESID 59 (F): N 116.210 116.210 118.896 -2.686 RESID 59 (F): HA 5.791 5.791 4.642 1.149 RESID 59 (F): CA 53.739 53.739 56.782 -3.043 RESID 59 (F): CB 38.926 38.926 41.027 -2.101 RESID 59 (F): H 9.011 9.011 8.077 0.934 RESID 60 (V): N 123.082 123.082 121.886 1.196 RESID 60 (V): HA 4.347 4.347 4.324 0.023 RESID 60 (V): CA 58.696 58.696 61.916 -3.220 RESID 60 (V): CB 31.593 31.593 32.601 -1.008 RESID 60 (V): H 8.878 8.878 7.569 1.309 RESID 61 (R): N 125.689 125.689 127.011 -1.322 RESID 61 (R): HA 5.232 5.232 5.161 0.071 RESID 61 (R): CA 52.185 52.185 54.313 -2.128 RESID 61 (R): H 8.649 8.649 8.958 -0.309 RESID 62 (F): N 123.552 123.552 123.383 0.169 RESID 62 (F): HA 4.829 4.829 4.688 0.141 RESID 62 (F): CA 54.999 54.999 55.496 -0.497 RESID 62 (F): CB 39.483 39.483 41.656 -2.173 RESID 62 (F): H 9.152 9.152 8.488 0.664 RESID 63 (H): N 119.487 119.487 118.193 1.294 RESID 63 (H): HA 4.401 4.401 4.695 -0.294 RESID 63 (H): CB 27.417 27.417 30.514 -3.097 RESID 63 (H): H 7.904 7.904 8.002 -0.098 RESID 64 (D): N 119.624 119.624 120.064 -0.440 RESID 64 (D): HA 5.032 5.032 4.912 0.120 RESID 64 (D): CA 50.238 50.238 53.375 -3.137 RESID 64 (D): CB 41.570 41.570 42.773 -1.203 RESID 64 (D): H 9.103 9.103 7.969 1.134 RESID 65 (K): N 127.479 127.479 125.857 1.622 RESID 65 (K): HA 3.860 3.860 4.091 -0.231 RESID 65 (K): CA 57.124 57.124 58.652 -1.528 RESID 65 (K): CB 30.285 30.285 32.328 -2.043 RESID 65 (K): H 8.743 8.743 8.834 -0.091 RESID 66 (R): N 118.795 118.795 119.109 -0.314 RESID 66 (R): HA 4.063 4.063 4.375 -0.312 RESID 66 (R): CA 56.060 56.060 58.575 -2.515 RESID 66 (R): CB 26.773 26.773 29.545 -2.772 RESID 66 (R): H 8.604 8.604 8.958 -0.354 RESID 67 (D): N 119.686 119.686 119.176 0.510 RESID 67 (D): HA 4.202 4.202 4.653 -0.451 RESID 67 (D): CA 54.218 54.218 57.239 -3.021 RESID 67 (D): CB 38.074 38.074 40.638 -2.564 RESID 67 (D): H 7.105 7.105 7.912 -0.807 RESID 68 (A): N 119.709 119.709 123.198 -3.489 RESID 68 (A): HA 2.826 2.826 3.640 -0.814 RESID 68 (A): CA 51.679 51.679 54.861 -3.182 RESID 68 (A): CB 15.590 15.590 18.518 -2.928 RESID 68 (A): H 6.848 6.848 7.941 -1.093 RESID 69 (E): N 117.431 117.431 119.835 -2.404 RESID 69 (E): HA 3.655 3.655 3.885 -0.230 RESID 69 (E): CA 57.169 57.169 59.966 -2.797 RESID 69 (E): CB 26.500 26.500 29.549 -3.049 RESID 69 (E): H 8.008 8.008 8.380 -0.372 RESID 70 (D): N 120.512 120.512 119.160 1.352 RESID 70 (D): HA 4.266 4.266 4.401 -0.135 RESID 70 (D): CB 37.517 37.517 40.435 -2.918 RESID 70 (D): H 8.022 8.022 7.720 0.302 RESID 71 (A): N 122.325 122.325 121.935 0.390 RESID 71 (A): HA 2.785 2.785 2.573 0.212 RESID 71 (A): CA 51.734 51.734 54.403 -2.669 RESID 71 (A): CB 17.148 17.148 18.349 -1.201 RESID 71 (A): H 8.109 8.109 7.360 0.749 RESID 72 (M): N 118.595 118.595 118.517 0.078 RESID 72 (M): HA 3.657 3.657 4.083 -0.426 RESID 72 (M): CA 57.163 57.163 58.701 -1.538 RESID 72 (M): CB 30.248 30.248 32.791 -2.542 RESID 72 (M): H 8.293 8.293 8.164 0.129 RESID 73 (D): N 117.126 117.126 119.989 -2.863 RESID 73 (D): HA 4.324 4.324 4.446 -0.122 RESID 73 (D): CA 54.048 54.048 55.925 -1.877 RESID 73 (D): CB 38.348 38.348 40.837 -2.489 RESID 73 (D): H 7.784 7.784 8.171 -0.387 RESID 74 (A): N 117.971 117.971 117.561 0.410 RESID 74 (A): HA 4.111 4.111 4.444 -0.333 RESID 74 (A): CA 51.374 51.374 52.269 -0.895 RESID 74 (A): CB 17.653 17.653 20.458 -2.805 RESID 74 (A): H 7.366 7.366 7.307 0.059 RESID 75 (M): N 112.248 112.248 114.821 -2.573 RESID 75 (M): HA 4.756 4.756 4.538 0.218 RESID 75 (M): CA 50.696 50.696 54.412 -3.716 RESID 75 (M): H 8.077 8.077 7.427 0.650 RESID 76 (D): N 120.144 120.144 121.890 -1.746 RESID 76 (D): HA 4.413 4.413 4.484 -0.071 RESID 76 (D): CA 54.930 54.930 55.784 -0.854 RESID 76 (D): CB 38.580 38.580 40.488 -1.908 RESID 76 (D): H 7.915 7.915 7.936 -0.021 RESID 77 (G): N 117.810 117.810 114.306 3.504 RESID 77 (G): CA 42.848 42.848 45.556 -2.708 RESID 77 (G): H 8.680 8.680 8.502 0.178 RESID 78 (A): N 123.748 123.748 121.642 2.106 RESID 78 (A): HA 4.327 4.327 4.360 -0.033 RESID 78 (A): CA 48.968 48.968 51.330 -2.362 RESID 78 (A): CB 17.479 17.479 19.384 -1.905 RESID 78 (A): H 7.918 7.918 7.682 0.236 RESID 79 (V): N 118.622 118.622 117.747 0.875 RESID 79 (V): HA 4.640 4.640 3.825 0.815 RESID 79 (V): CB 29.622 29.622 31.649 -2.027 RESID 79 (V): H 8.091 8.091 7.936 0.155 RESID 80 (L): N 129.451 129.451 119.777 9.674 RESID 80 (L): HA 4.545 4.545 4.298 0.247 RESID 80 (L): CA 51.948 51.948 55.998 -4.050 RESID 80 (L): CB 42.680 42.680 41.205 1.476 RESID 80 (L): H 8.875 8.875 8.322 0.553 RESID 81 (D): N 129.610 129.610 117.934 11.676 RESID 81 (D): HA 4.233 4.233 4.773 -0.540 RESID 81 (D): CA 52.275 52.275 53.747 -1.472 RESID 81 (D): CB 37.258 37.258 42.244 -4.986 RESID 81 (D): H 9.445 9.445 8.005 1.440 RESID 82 (G): N 100.657 100.657 107.378 -6.721 RESID 82 (G): CA 42.885 42.885 45.111 -2.226 RESID 82 (G): H 8.008 8.008 8.269 -0.261 RESID 83 (R): N 120.179 120.179 118.431 1.748 RESID 83 (R): HA 4.546 4.546 4.648 -0.102 RESID 83 (R): CA 50.948 50.948 56.040 -5.092 RESID 83 (R): CB 30.568 30.568 31.733 -1.165 RESID 83 (R): H 7.499 7.499 8.219 -0.720 RESID 84 (E): N 121.274 121.274 120.272 1.002 RESID 84 (E): HA 4.319 4.319 4.233 0.086 RESID 84 (E): CA 53.017 53.017 56.312 -3.295 RESID 84 (E): CB 27.189 27.189 29.292 -2.103 RESID 84 (E): H 8.369 8.369 8.093 0.276 RESID 85 (L): N 128.104 128.104 123.134 4.970 RESID 85 (L): HA 4.550 4.550 4.150 0.400 RESID 85 (L): CA 51.786 51.786 56.921 -5.135 RESID 85 (L): CB 40.888 40.888 42.709 -1.821 RESID 85 (L): H 9.356 9.356 8.319 1.037 RESID 86 (R): N 121.349 121.349 121.107 0.242 RESID 86 (R): HA 5.154 5.154 5.065 0.089 RESID 86 (R): CA 51.649 51.649 54.036 -2.387 RESID 86 (R): CB 29.575 29.575 33.457 -3.882 RESID 86 (R): H 7.677 7.677 8.078 -0.401 RESID 87 (V): N 126.888 126.888 122.419 4.469 RESID 87 (V): HA 5.141 5.141 4.809 0.332 RESID 87 (V): CA 58.525 58.525 61.032 -2.507 RESID 87 (V): CB 31.933 31.933 35.326 -3.393 RESID 87 (V): H 9.435 9.435 8.845 0.590 RESID 88 (Q): N 122.184 122.184 121.683 0.501 RESID 88 (Q): HA 4.935 4.935 4.749 0.186 RESID 88 (Q): CA 50.990 50.990 54.174 -3.184 RESID 88 (Q): CB 31.360 31.360 32.102 -0.742 RESID 88 (Q): H 8.520 8.520 8.871 -0.351 RESID 89 (M): N 122.187 122.187 119.919 2.268 RESID 89 (M): HA 4.660 4.660 4.338 0.322 RESID 89 (M): CB 29.398 29.398 32.559 -3.161 RESID 89 (M): H 8.699 8.699 9.038 -0.339 RESID 90 (A): N 127.406 127.406 122.365 5.041 RESID 90 (A): HA 4.449 4.449 4.704 -0.255 RESID 90 (A): CA 49.582 49.582 52.008 -2.426 RESID 90 (A): CB 17.798 17.798 21.047 -3.249 RESID 90 (A): H 8.592 8.592 9.135 -0.543 RESID 91 (R): N 119.981 119.981 115.315 4.666 RESID 91 (R): HA 4.319 4.319 3.997 0.322 RESID 91 (R): CA 53.218 53.218 56.866 -3.648 RESID 91 (R): CB 28.634 28.634 26.923 1.711 RESID 91 (R): H 8.299 8.299 7.733 0.566 RESID 92 (Y): N 121.757 121.757 116.771 4.986 RESID 92 (Y): HA 4.466 4.466 4.392 0.074 RESID 92 (Y): CA 55.090 55.090 59.494 -4.404 RESID 92 (Y): CB 36.470 36.470 38.462 -1.992 RESID 92 (Y): H 8.182 8.182 8.181 0.001 RESID 93 (G): N 110.707 110.707 105.281 5.426 RESID 93 (G): CA 42.342 42.342 44.007 -1.665 RESID 93 (G): H 7.969 7.969 7.942 0.027 RESID 94 (R): N 121.504 121.504 118.949 2.555 RESID 94 (R): HA 4.465 4.465 4.542 -0.077 RESID 94 (R): CA 51.049 51.049 53.168 -2.119 RESID 94 (R): H 7.930 7.930 8.297 -0.367 RESID 97 (D): N 120.004 120.004 119.875 0.129 RESID 97 (D): H 8.289 8.289 8.565 -0.276 RESID 98 (S): N 115.594 115.594 111.557 4.037 RESID 98 (S): HA 4.348 4.348 4.408 -0.060 RESID 98 (S): CB 61.181 61.181 63.548 -2.368 RESID 98 (S): H 8.128 8.128 8.161 -0.033 RESID 99 (H): CB 27.069 27.069 32.192 -5.123 RESID 99 (H): H 8.290 8.290 8.010 0.280 RESID 100 (H): N 120.371 120.371 117.692 2.679 RESID 100 (H): CB 27.050 27.050 32.898 -5.848 RESID 100 (H): H 7.251 7.251 7.720 -0.469 N HA C CA CB H RESID 3 (Y): 4.571 -0.532 ----- -2.971 -3.537 -0.738 RESID 4 (G): 1.236 ----- ----- -1.617 ----- 0.892 RESID 5 (R): 1.067 -0.126 ----- -3.176 -3.766 -0.304 RESID 8 (P): ----- -0.171 ----- -2.108 -3.412 ----- RESID 9 (D): -0.179 -0.024 ----- ----- -2.534 -0.386 RESID 10 (V): 5.879 0.321 ----- -3.416 -0.976 0.170 RESID 11 (E): 2.835 -0.186 ----- -3.029 -2.088 -0.499 RESID 12 (G): 2.043 ----- ----- -2.130 ----- 0.183 RESID 13 (M): 1.717 -0.589 ----- ----- -5.718 0.186 RESID 14 (T): 1.982 -0.374 ----- -1.517 -4.308 0.495 RESID 15 (S): 6.893 0.597 ----- -3.413 -1.315 0.061 RESID 16 (L): -1.684 0.531 ----- -3.649 -3.335 0.879 RESID 17 (K): 0.178 -0.503 ----- -1.673 -3.954 0.275 RESID 18 (V): 4.940 0.075 ----- -2.148 -4.838 1.296 RESID 19 (D): 2.411 0.180 ----- -2.326 -2.282 0.492 RESID 20 (N): -3.249 -0.150 ----- -3.089 -3.011 0.041 RESID 21 (L): -7.228 -0.279 ----- -2.281 -4.278 -0.817 RESID 22 (T): -2.125 ----- ----- ----- -1.241 0.136 RESID 23 (Y): 3.758 0.188 ----- -3.222 -1.819 0.257 RESID 24 (R): -2.187 0.011 ----- -2.530 -3.276 -0.279 RESID 25 (T): 3.059 -0.021 ----- -2.779 -3.235 -0.786 RESID 26 (S): 11.583 0.640 ----- -6.125 -1.451 0.475 RESID 27 (P): ----- -0.271 ----- -2.326 ----- ----- RESID 28 (D): -1.483 -0.133 ----- -2.810 -2.200 -0.570 RESID 29 (T): 1.693 -0.213 ----- -2.919 -3.172 0.222 RESID 30 (L): -2.024 -0.138 ----- -2.716 -1.758 -0.051 RESID 31 (R): -0.542 -0.453 ----- -0.701 -2.268 0.508 RESID 32 (R): -1.629 -0.248 ----- -1.828 ----- 0.050 RESID 33 (V): -2.409 -0.053 ----- -1.993 -2.815 0.129 RESID 34 (F): -0.223 -0.397 ----- 0.692 -4.946 0.523 RESID 35 (E): -1.854 0.837 ----- -4.039 -2.598 -0.207 RESID 36 (K): -0.354 -0.159 ----- -2.883 -2.261 -1.381 RESID 37 (Y): -3.070 -0.025 ----- -3.648 -2.292 -0.170 RESID 38 (G): -1.025 ----- ----- -3.618 ----- -0.611 RESID 39 (R): -3.320 -0.133 ----- -0.586 -5.100 -0.130 RESID 40 (V): 9.293 0.255 ----- -1.716 -2.817 0.437 RESID 41 (G): 0.115 ----- ----- -2.777 ----- 0.962 RESID 42 (D): -1.426 -0.162 ----- ----- -2.936 -0.753 RESID 43 (V): -1.659 0.343 ----- ----- -1.813 -0.664 RESID 44 (Y): 1.279 0.261 ----- -3.586 -2.152 1.020 RESID 45 (I): 8.964 0.094 ----- -1.514 -3.551 0.001 RESID 46 (P): ----- -0.628 ----- -2.888 ----- ----- RESID 47 (R): -0.030 0.257 ----- ----- -0.671 0.119 RESID 48 (D): 2.863 0.100 ----- -3.120 -1.349 0.107 RESID 49 (R): 6.416 -0.375 ----- ----- -4.123 0.168 RESID 50 (Y): 3.599 -0.360 ----- ----- -2.982 0.986 RESID 51 (T): -4.081 -0.302 ----- -1.255 -3.046 0.488 RESID 52 (K): -2.674 -0.606 ----- -0.720 ----- -0.504 RESID 53 (E): 1.672 -0.411 ----- ----- -3.819 0.185 RESID 54 (S): 1.997 -0.394 ----- -1.466 -3.808 -0.073 RESID 55 (R): -0.566 -0.252 ----- ----- -3.204 -0.298 RESID 56 (G): ----- ----- ----- -1.700 ----- -0.592 RESID 57 (F): -1.823 0.717 ----- -3.294 -1.105 -0.551 RESID 58 (A): -4.480 0.218 ----- -3.596 1.784 0.777 RESID 59 (F): -2.686 1.149 ----- -3.043 -2.101 0.934 RESID 60 (V): 1.196 0.023 ----- -3.220 -1.008 1.309 RESID 61 (R): -1.322 0.071 ----- -2.128 ----- -0.309 RESID 62 (F): 0.169 0.141 ----- -0.497 -2.173 0.664 RESID 63 (H): 1.294 -0.294 ----- ----- -3.097 -0.098 RESID 64 (D): -0.440 0.120 ----- -3.137 -1.203 1.134 RESID 65 (K): 1.622 -0.231 ----- -1.528 -2.043 -0.091 RESID 66 (R): -0.314 -0.312 ----- -2.515 -2.772 -0.354 RESID 67 (D): 0.510 -0.451 ----- -3.021 -2.564 -0.807 RESID 68 (A): -3.489 -0.814 ----- -3.182 -2.928 -1.093 RESID 69 (E): -2.404 -0.230 ----- -2.797 -3.049 -0.372 RESID 70 (D): 1.352 -0.135 ----- ----- -2.918 0.302 RESID 71 (A): 0.390 0.212 ----- -2.669 -1.201 0.749 RESID 72 (M): 0.078 -0.426 ----- -1.538 -2.542 0.129 RESID 73 (D): -2.863 -0.122 ----- -1.877 -2.489 -0.387 RESID 74 (A): 0.410 -0.333 ----- -0.895 -2.805 0.059 RESID 75 (M): -2.573 0.218 ----- -3.716 ----- 0.650 RESID 76 (D): -1.746 -0.071 ----- -0.854 -1.908 -0.021 RESID 77 (G): 3.504 ----- ----- -2.708 ----- 0.178 RESID 78 (A): 2.106 -0.033 ----- -2.362 -1.905 0.236 RESID 79 (V): 0.875 0.815 ----- ----- -2.027 0.155 RESID 80 (L): 9.674 0.247 ----- -4.050 1.476 0.553 RESID 81 (D): 11.676 -0.540 ----- -1.472 -4.986 1.440 RESID 82 (G): -6.721 ----- ----- -2.226 ----- -0.261 RESID 83 (R): 1.748 -0.102 ----- -5.092 -1.165 -0.720 RESID 84 (E): 1.002 0.086 ----- -3.295 -2.103 0.276 RESID 85 (L): 4.970 0.400 ----- -5.135 -1.821 1.037 RESID 86 (R): 0.242 0.089 ----- -2.387 -3.882 -0.401 RESID 87 (V): 4.469 0.332 ----- -2.507 -3.393 0.590 RESID 88 (Q): 0.501 0.186 ----- -3.184 -0.742 -0.351 RESID 89 (M): 2.268 0.322 ----- ----- -3.161 -0.339 RESID 90 (A): 5.041 -0.255 ----- -2.426 -3.249 -0.543 RESID 91 (R): 4.666 0.322 ----- -3.648 1.711 0.566 RESID 92 (Y): 4.986 0.074 ----- -4.404 -1.992 0.001 RESID 93 (G): 5.426 ----- ----- -1.665 ----- 0.027 RESID 94 (R): 2.555 -0.077 ----- -2.119 ----- -0.367 RESID 97 (D): 0.129 ----- ----- ----- ----- -0.276 RESID 98 (S): 4.037 -0.060 ----- ----- -2.368 -0.033 RESID 99 (H): ----- ----- ----- ----- -5.123 0.280 RESID 100 (H): 2.679 ----- ----- ----- -5.848 -0.469 DATA CS_STAT_INFO N RMS: 3.736 ppm Count: 90 Average Difference: -1.040 +/- 3.609 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 99 Average Difference: 0.044 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.805 ppm Count: 76 Average Difference: 2.572 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 2.972 ppm Count: 79 Average Difference: 2.608 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 92 Average Difference: -0.064 +/- 0.570 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 120.397 -4.157 RESID 2 (S): HA 4.389 4.389 4.867 -0.478 RESID 2 (S): CB 61.141 61.141 64.564 -3.423 RESID 2 (S): H 8.111 8.111 8.488 -0.377 RESID 3 (Y): N 121.776 121.776 117.198 4.578 RESID 3 (Y): HA 4.545 4.545 4.752 -0.207 RESID 3 (Y): CA 55.295 55.295 58.193 -2.898 RESID 3 (Y): CB 36.113 36.113 39.532 -3.418 RESID 3 (Y): H 8.062 8.062 8.003 0.059 RESID 4 (G): N 110.102 110.102 108.955 1.147 RESID 4 (G): CA 42.578 42.578 44.695 -2.117 RESID 4 (G): H 8.221 8.221 7.345 0.876 RESID 5 (R): N 121.307 121.307 120.306 1.001 RESID 5 (R): HA 4.582 4.582 4.764 -0.182 RESID 5 (R): CA 51.020 51.020 53.997 -2.977 RESID 5 (R): CB 27.731 27.731 32.222 -4.491 RESID 5 (R): H 7.967 7.967 8.477 -0.510 RESID 8 (P): HA 4.331 4.331 4.370 -0.039 RESID 8 (P): CA 60.519 60.519 64.680 -4.162 RESID 8 (P): CB 29.290 29.290 32.071 -2.781 RESID 9 (D): N 119.234 119.234 115.759 3.475 RESID 9 (D): HA 4.542 4.542 4.610 -0.068 RESID 9 (D): CB 38.419 38.419 40.648 -2.229 RESID 9 (D): H 8.260 8.260 8.243 0.017 RESID 10 (V): N 119.005 119.005 116.229 2.776 RESID 10 (V): HA 4.031 4.031 3.915 0.116 RESID 10 (V): CA 60.068 60.068 63.404 -3.336 RESID 10 (V): CB 29.848 29.848 31.265 -1.417 RESID 10 (V): H 7.903 7.903 7.745 0.158 RESID 11 (E): N 122.556 122.556 120.929 1.627 RESID 11 (E): HA 4.132 4.132 4.179 -0.047 RESID 11 (E): CA 54.758 54.758 57.508 -2.750 RESID 11 (E): CB 27.210 27.210 28.673 -1.463 RESID 11 (E): H 8.304 8.304 8.603 -0.299 RESID 12 (G): N 108.250 108.250 107.026 1.224 RESID 12 (G): CA 42.772 42.772 44.971 -2.199 RESID 12 (G): H 8.187 8.187 8.044 0.143 RESID 13 (M): N 118.678 118.678 118.349 0.329 RESID 13 (M): HA 4.606 4.606 4.871 -0.265 RESID 13 (M): CB 30.713 30.713 36.549 -5.836 RESID 13 (M): H 7.798 7.798 7.497 0.301 RESID 14 (T): N 116.971 116.971 114.745 2.226 RESID 14 (T): HA 4.469 4.469 4.672 -0.203 RESID 14 (T): CA 60.072 60.072 62.924 -2.852 RESID 14 (T): CB 67.533 67.533 71.731 -4.198 RESID 14 (T): H 8.693 8.693 9.048 -0.355 RESID 15 (S): N 121.549 121.549 119.876 1.673 RESID 15 (S): HA 5.369 5.369 5.069 0.300 RESID 15 (S): CA 55.530 55.530 59.456 -3.926 RESID 15 (S): CB 62.465 62.465 64.273 -1.808 RESID 15 (S): H 8.813 8.813 8.194 0.619 RESID 16 (L): N 122.760 122.760 124.906 -2.146 RESID 16 (L): HA 5.115 5.115 4.476 0.639 RESID 16 (L): CA 50.197 50.197 53.871 -3.674 RESID 16 (L): CB 41.621 41.621 44.877 -3.256 RESID 16 (L): H 9.287 9.287 8.258 1.029 RESID 17 (K): N 123.384 123.384 123.482 -0.098 RESID 17 (K): HA 4.794 4.794 5.156 -0.362 RESID 17 (K): CA 52.581 52.581 54.557 -1.976 RESID 17 (K): CB 32.253 32.253 35.645 -3.392 RESID 17 (K): H 9.240 9.240 8.847 0.393 RESID 18 (V): N 129.496 129.496 124.998 4.498 RESID 18 (V): HA 4.765 4.765 4.867 -0.102 RESID 18 (V): CA 58.230 58.230 60.521 -2.291 RESID 18 (V): CB 30.753 30.753 35.813 -5.060 RESID 18 (V): H 9.194 9.194 7.914 1.280 RESID 19 (D): N 126.148 126.148 125.740 0.408 RESID 19 (D): HA 5.298 5.298 5.003 0.295 RESID 19 (D): CA 50.063 50.063 52.583 -2.520 RESID 19 (D): CB 42.733 42.733 45.056 -2.323 RESID 19 (D): H 9.382 9.382 9.027 0.355 RESID 20 (N): N 113.840 113.840 117.484 -3.644 RESID 20 (N): HA 4.458 4.458 4.677 -0.219 RESID 20 (N): CA 51.127 51.127 54.057 -2.930 RESID 20 (N): CB 35.050 35.050 37.887 -2.837 RESID 20 (N): H 8.736 8.736 8.502 0.234 RESID 21 (L): N 115.267 115.267 122.602 -7.335 RESID 21 (L): HA 4.389 4.389 4.787 -0.398 RESID 21 (L): CA 51.169 51.169 53.489 -2.320 RESID 21 (L): CB 41.175 41.175 45.229 -4.054 RESID 21 (L): H 7.661 7.661 8.660 -0.999 RESID 22 (T): N 111.721 111.721 113.609 -1.888 RESID 22 (T): CB 68.066 68.066 69.519 -1.453 RESID 22 (T): H 8.377 8.377 8.543 -0.166 RESID 23 (Y): N 122.454 122.454 118.068 4.386 RESID 23 (Y): HA 4.308 4.308 4.166 0.142 RESID 23 (Y): CA 56.577 56.577 59.882 -3.304 RESID 23 (Y): CB 34.393 34.393 36.171 -1.778 RESID 23 (Y): H 8.601 8.601 8.388 0.213 RESID 24 (R): N 114.958 114.958 118.542 -3.584 RESID 24 (R): HA 4.214 4.214 4.226 -0.012 RESID 24 (R): CA 53.271 53.271 55.727 -2.456 RESID 24 (R): CB 27.388 27.388 31.084 -3.696 RESID 24 (R): H 7.366 7.366 7.935 -0.569 RESID 25 (T): N 119.016 119.016 115.826 3.190 RESID 25 (T): HA 4.037 4.037 4.167 -0.130 RESID 25 (T): CA 62.031 62.031 64.184 -2.153 RESID 25 (T): CB 65.705 65.705 69.088 -3.383 RESID 25 (T): H 7.356 7.356 7.755 -0.399 RESID 26 (S): N 124.554 124.554 113.254 11.300 RESID 26 (S): HA 4.834 4.834 4.174 0.660 RESID 26 (S): CA 52.978 52.978 58.103 -5.125 RESID 26 (S): CB 61.637 61.637 63.347 -1.710 RESID 26 (S): H 8.404 8.404 7.963 0.441 RESID 27 (P): HA 4.041 4.041 4.293 -0.252 RESID 27 (P): CA 63.077 63.077 65.268 -2.191 RESID 28 (D): N 115.821 115.821 118.654 -2.833 RESID 28 (D): HA 4.373 4.373 4.459 -0.086 RESID 28 (D): CA 54.581 54.581 57.914 -3.333 RESID 28 (D): CB 38.215 38.215 40.126 -1.911 RESID 28 (D): H 8.022 8.022 8.724 -0.702 RESID 29 (T): N 118.403 118.403 116.839 1.564 RESID 29 (T): HA 3.898 3.898 4.141 -0.243 RESID 29 (T): CA 63.704 63.704 66.035 -2.331 RESID 29 (T): CB 65.555 65.555 68.627 -3.072 RESID 29 (T): H 7.791 7.791 7.655 0.136 RESID 30 (L): N 119.247 119.247 121.357 -2.110 RESID 30 (L): HA 4.038 4.038 4.199 -0.161 RESID 30 (L): CA 55.100 55.100 57.821 -2.721 RESID 30 (L): CB 39.802 39.802 41.558 -1.756 RESID 30 (L): H 7.607 7.607 7.703 -0.096 RESID 31 (R): N 118.798 118.798 119.368 -0.570 RESID 31 (R): HA 3.640 3.640 4.111 -0.471 RESID 31 (R): CA 58.315 58.315 59.002 -0.687 RESID 31 (R): CB 27.554 27.554 29.855 -2.300 RESID 31 (R): H 8.547 8.547 7.943 0.604 RESID 32 (R): N 116.038 116.038 117.574 -1.536 RESID 32 (R): HA 4.062 4.062 4.336 -0.274 RESID 32 (R): CA 56.686 56.686 58.444 -1.758 RESID 32 (R): H 7.732 7.732 7.657 0.075 RESID 33 (V): N 115.825 115.825 118.235 -2.410 RESID 33 (V): HA 3.844 3.844 3.917 -0.073 RESID 33 (V): CA 62.730 62.730 64.528 -1.798 RESID 33 (V): CB 29.490 29.490 32.392 -2.902 RESID 33 (V): H 7.837 7.837 7.655 0.182 RESID 34 (F): N 116.175 116.175 116.413 -0.238 RESID 34 (F): HA 4.497 4.497 4.892 -0.395 RESID 34 (F): CA 60.254 60.254 59.543 0.711 RESID 34 (F): CB 36.260 36.260 41.245 -4.985 RESID 34 (F): H 8.194 8.194 7.673 0.521 RESID 35 (E): N 119.377 119.377 121.243 -1.866 RESID 35 (E): HA 5.049 5.049 4.222 0.827 RESID 35 (E): CA 54.911 54.911 58.911 -4.000 RESID 35 (E): CB 26.222 26.222 28.847 -2.625 RESID 35 (E): H 8.669 8.669 8.839 -0.170 RESID 36 (K): N 118.371 118.371 119.434 -1.063 RESID 36 (K): HA 3.872 3.872 3.998 -0.126 RESID 36 (K): CA 55.479 55.479 58.422 -2.943 RESID 36 (K): CB 29.220 29.220 31.383 -2.163 RESID 36 (K): H 6.866 6.866 8.276 -1.410 RESID 37 (Y): N 115.053 115.053 118.129 -3.076 RESID 37 (Y): HA 4.313 4.313 4.353 -0.040 RESID 37 (Y): CA 56.131 56.131 59.724 -3.593 RESID 37 (Y): CB 36.762 36.762 39.104 -2.342 RESID 37 (Y): H 7.637 7.637 7.771 -0.134 RESID 38 (G): N 104.732 104.732 106.052 -1.320 RESID 38 (G): CA 41.693 41.693 45.377 -3.684 RESID 38 (G): H 7.353 7.353 8.022 -0.669 RESID 39 (R): N 115.823 115.823 119.226 -3.403 RESID 39 (R): HA 4.326 4.326 4.484 -0.158 RESID 39 (R): CA 54.564 54.564 55.171 -0.607 RESID 39 (R): CB 27.851 27.851 33.131 -5.280 RESID 39 (R): H 7.975 7.975 8.154 -0.179 RESID 40 (V): N 129.287 129.287 120.411 8.876 RESID 40 (V): HA 3.691 3.691 3.479 0.212 RESID 40 (V): CA 59.277 59.277 61.050 -1.773 RESID 40 (V): CB 30.718 30.718 33.716 -2.998 RESID 40 (V): H 8.826 8.826 8.363 0.463 RESID 41 (G): N 115.247 115.247 115.093 0.154 RESID 41 (G): CA 43.210 43.210 46.136 -2.926 RESID 41 (G): H 9.023 9.023 8.174 0.849 RESID 42 (D): N 117.313 117.313 118.452 -1.139 RESID 42 (D): HA 4.647 4.647 4.830 -0.183 RESID 42 (D): CB 41.581 41.581 45.221 -3.639 RESID 42 (D): H 7.375 7.375 8.099 -0.724 RESID 43 (V): N 121.209 121.209 122.759 -1.550 RESID 43 (V): HA 4.643 4.643 4.333 0.310 RESID 43 (V): CB 32.042 32.042 33.898 -1.856 RESID 43 (V): H 7.799 7.799 8.495 -0.696 RESID 44 (Y): N 127.478 127.478 126.146 1.332 RESID 44 (Y): HA 5.054 5.054 4.802 0.252 RESID 44 (Y): CA 52.893 52.893 56.487 -3.594 RESID 44 (Y): CB 38.774 38.774 40.943 -2.169 RESID 44 (Y): H 9.056 9.056 8.053 1.003 RESID 45 (I): N 128.848 128.848 119.966 8.882 RESID 45 (I): HA 4.397 4.397 4.318 0.079 RESID 45 (I): CA 55.655 55.655 57.046 -1.391 RESID 45 (I): CB 36.370 36.370 39.859 -3.489 RESID 45 (I): H 8.484 8.484 8.502 -0.018 RESID 46 (P): HA 4.059 4.059 4.682 -0.623 RESID 46 (P): CA 59.761 59.761 62.693 -2.932 RESID 47 (R): N 119.796 119.796 120.216 -0.420 RESID 47 (R): HA 4.436 4.436 4.174 0.262 RESID 47 (R): CB 29.974 29.974 30.806 -0.832 RESID 47 (R): H 8.131 8.131 8.057 0.074 RESID 48 (D): N 122.427 122.427 119.547 2.880 RESID 48 (D): HA 4.437 4.437 4.465 -0.028 RESID 48 (D): CA 51.648 51.648 54.787 -3.139 RESID 48 (D): CB 40.354 40.354 41.597 -1.243 RESID 48 (D): H 8.511 8.511 8.294 0.217 RESID 49 (R): N 124.150 124.150 116.577 7.573 RESID 49 (R): HA 3.999 3.999 4.494 -0.495 RESID 49 (R): CB 27.658 27.658 31.668 -4.010 RESID 49 (R): H 8.546 8.546 8.788 -0.242 RESID 50 (Y): N 118.236 118.236 116.050 2.186 RESID 50 (Y): HA 4.653 4.653 4.988 -0.335 RESID 50 (Y): CB 35.932 35.932 38.835 -2.903 RESID 50 (Y): H 8.376 8.376 7.661 0.715 RESID 51 (T): N 111.445 111.445 113.072 -1.627 RESID 51 (T): HA 4.306 4.306 4.606 -0.300 RESID 51 (T): CA 59.280 59.280 60.467 -1.187 RESID 51 (T): CB 67.748 67.748 70.849 -3.101 RESID 51 (T): H 8.790 8.790 8.437 0.353 RESID 52 (K): N 115.778 115.778 119.533 -3.755 RESID 52 (K): HA 3.986 3.986 4.568 -0.582 RESID 52 (K): CA 55.190 55.190 55.980 -0.790 RESID 52 (K): H 7.947 7.947 8.403 -0.456 RESID 53 (E): N 118.931 118.931 117.212 1.719 RESID 53 (E): HA 4.322 4.322 4.675 -0.353 RESID 53 (E): CB 28.361 28.361 31.962 -3.601 RESID 53 (E): H 7.881 7.881 7.642 0.239 RESID 54 (S): N 116.268 116.268 114.255 2.013 RESID 54 (S): HA 4.324 4.324 4.709 -0.385 RESID 54 (S): CA 55.543 55.543 56.946 -1.403 RESID 54 (S): CB 61.291 61.291 65.101 -3.810 RESID 54 (S): H 8.472 8.472 8.482 -0.010 RESID 55 (R): N 121.084 121.084 121.601 -0.517 RESID 55 (R): HA 4.333 4.333 4.593 -0.260 RESID 55 (R): CB 28.239 28.239 31.367 -3.128 RESID 55 (R): H 8.121 8.121 8.446 -0.325 RESID 56 (G): CA 43.195 43.195 44.987 -1.792 RESID 56 (G): H 8.334 8.334 8.918 -0.584 RESID 57 (F): N 113.361 113.361 115.161 -1.800 RESID 57 (F): HA 5.663 5.663 4.957 0.706 RESID 57 (F): CA 51.884 51.884 55.142 -3.258 RESID 57 (F): CB 39.460 39.460 40.572 -1.113 RESID 57 (F): H 6.980 6.980 7.565 -0.585 RESID 58 (A): N 118.350 118.350 123.145 -4.795 RESID 58 (A): HA 4.816 4.816 4.593 0.223 RESID 58 (A): CA 47.169 47.169 50.793 -3.624 RESID 58 (A): CB 23.281 23.281 21.556 1.725 RESID 58 (A): H 8.854 8.854 8.112 0.742 RESID 59 (F): N 116.210 116.210 118.834 -2.624 RESID 59 (F): HA 5.791 5.791 4.621 1.170 RESID 59 (F): CA 53.739 53.739 57.005 -3.266 RESID 59 (F): CB 38.926 38.926 41.253 -2.327 RESID 59 (F): H 9.011 9.011 7.920 1.091 RESID 60 (V): N 123.082 123.082 120.778 2.304 RESID 60 (V): HA 4.347 4.347 4.355 -0.008 RESID 60 (V): CA 58.696 58.696 61.776 -3.080 RESID 60 (V): CB 31.593 31.593 32.782 -1.189 RESID 60 (V): H 8.878 8.878 7.553 1.325 RESID 61 (R): N 125.689 125.689 127.060 -1.371 RESID 61 (R): HA 5.232 5.232 5.241 -0.009 RESID 61 (R): CA 52.185 52.185 54.317 -2.132 RESID 61 (R): H 8.649 8.649 8.971 -0.322 RESID 62 (F): N 123.552 123.552 123.435 0.117 RESID 62 (F): HA 4.829 4.829 4.661 0.168 RESID 62 (F): CA 54.999 54.999 55.481 -0.482 RESID 62 (F): CB 39.483 39.483 41.567 -2.084 RESID 62 (F): H 9.152 9.152 9.160 -0.008 RESID 63 (H): N 119.487 119.487 117.476 2.011 RESID 63 (H): HA 4.401 4.401 4.690 -0.289 RESID 63 (H): CB 27.417 27.417 30.685 -3.268 RESID 63 (H): H 7.904 7.904 8.099 -0.195 RESID 64 (D): N 119.624 119.624 120.086 -0.462 RESID 64 (D): HA 5.032 5.032 4.895 0.137 RESID 64 (D): CA 50.238 50.238 52.675 -2.437 RESID 64 (D): CB 41.570 41.570 41.998 -0.428 RESID 64 (D): H 9.103 9.103 8.112 0.991 RESID 65 (K): N 127.479 127.479 125.894 1.585 RESID 65 (K): HA 3.860 3.860 4.172 -0.312 RESID 65 (K): CA 57.124 57.124 58.789 -1.665 RESID 65 (K): CB 30.285 30.285 32.287 -2.002 RESID 65 (K): H 8.743 8.743 8.844 -0.101 RESID 66 (R): N 118.795 118.795 118.769 0.026 RESID 66 (R): HA 4.063 4.063 4.431 -0.368 RESID 66 (R): CA 56.060 56.060 58.208 -2.148 RESID 66 (R): CB 26.773 26.773 29.491 -2.718 RESID 66 (R): H 8.604 8.604 8.928 -0.324 RESID 67 (D): N 119.686 119.686 119.627 0.059 RESID 67 (D): HA 4.202 4.202 4.652 -0.450 RESID 67 (D): CA 54.218 54.218 57.189 -2.971 RESID 67 (D): CB 38.074 38.074 40.597 -2.523 RESID 67 (D): H 7.105 7.105 7.911 -0.806 RESID 68 (A): N 119.709 119.709 123.008 -3.299 RESID 68 (A): HA 2.826 2.826 3.692 -0.866 RESID 68 (A): CA 51.679 51.679 54.831 -3.151 RESID 68 (A): CB 15.590 15.590 18.527 -2.937 RESID 68 (A): H 6.848 6.848 8.033 -1.185 RESID 69 (E): N 117.431 117.431 119.905 -2.474 RESID 69 (E): HA 3.655 3.655 3.876 -0.221 RESID 69 (E): CA 57.169 57.169 59.974 -2.804 RESID 69 (E): CB 26.500 26.500 29.525 -3.025 RESID 69 (E): H 8.008 8.008 8.354 -0.346 RESID 70 (D): N 120.512 120.512 118.741 1.771 RESID 70 (D): HA 4.266 4.266 4.395 -0.129 RESID 70 (D): CB 37.517 37.517 40.574 -3.057 RESID 70 (D): H 8.022 8.022 7.627 0.395 RESID 71 (A): N 122.325 122.325 121.694 0.631 RESID 71 (A): HA 2.785 2.785 2.586 0.199 RESID 71 (A): CA 51.734 51.734 54.402 -2.668 RESID 71 (A): CB 17.148 17.148 18.447 -1.299 RESID 71 (A): H 8.109 8.109 7.355 0.754 RESID 72 (M): N 118.595 118.595 118.481 0.114 RESID 72 (M): HA 3.657 3.657 4.066 -0.409 RESID 72 (M): CA 57.163 57.163 58.725 -1.562 RESID 72 (M): CB 30.248 30.248 32.779 -2.531 RESID 72 (M): H 8.293 8.293 8.158 0.135 RESID 73 (D): N 117.126 117.126 118.391 -1.265 RESID 73 (D): HA 4.324 4.324 4.408 -0.084 RESID 73 (D): CA 54.048 54.048 55.431 -1.383 RESID 73 (D): CB 38.348 38.348 40.934 -2.586 RESID 73 (D): H 7.784 7.784 8.098 -0.314 RESID 74 (A): N 117.971 117.971 117.389 0.582 RESID 74 (A): HA 4.111 4.111 4.484 -0.373 RESID 74 (A): CA 51.374 51.374 52.044 -0.670 RESID 74 (A): CB 17.653 17.653 20.266 -2.613 RESID 74 (A): H 7.366 7.366 7.413 -0.047 RESID 75 (M): N 112.248 112.248 115.276 -3.028 RESID 75 (M): HA 4.756 4.756 4.543 0.213 RESID 75 (M): CA 50.696 50.696 54.444 -3.748 RESID 75 (M): H 8.077 8.077 7.405 0.672 RESID 76 (D): N 120.144 120.144 121.386 -1.242 RESID 76 (D): HA 4.413 4.413 4.401 0.012 RESID 76 (D): CA 54.930 54.930 56.128 -1.198 RESID 76 (D): CB 38.580 38.580 41.029 -2.449 RESID 76 (D): H 7.915 7.915 7.737 0.178 RESID 77 (G): N 117.810 117.810 114.123 3.687 RESID 77 (G): CA 42.848 42.848 45.845 -2.997 RESID 77 (G): H 8.680 8.680 8.600 0.080 RESID 78 (A): N 123.748 123.748 121.483 2.265 RESID 78 (A): HA 4.327 4.327 4.340 -0.013 RESID 78 (A): CA 48.968 48.968 51.280 -2.312 RESID 78 (A): CB 17.479 17.479 19.410 -1.931 RESID 78 (A): H 7.918 7.918 7.542 0.376 RESID 79 (V): N 118.622 118.622 117.191 1.431 RESID 79 (V): HA 4.640 4.640 3.759 0.881 RESID 79 (V): CB 29.622 29.622 31.649 -2.027 RESID 79 (V): H 8.091 8.091 7.744 0.347 RESID 80 (L): N 129.451 129.451 125.381 4.070 RESID 80 (L): HA 4.545 4.545 4.111 0.434 RESID 80 (L): CA 51.948 51.948 56.947 -4.999 RESID 80 (L): CB 42.680 42.680 42.189 0.491 RESID 80 (L): H 8.875 8.875 8.383 0.492 RESID 81 (D): N 129.610 129.610 116.860 12.750 RESID 81 (D): HA 4.233 4.233 4.668 -0.435 RESID 81 (D): CA 52.275 52.275 53.958 -1.683 RESID 81 (D): CB 37.258 37.258 42.480 -5.222 RESID 81 (D): H 9.445 9.445 8.232 1.213 RESID 82 (G): N 100.657 100.657 107.391 -6.734 RESID 82 (G): CA 42.885 42.885 45.642 -2.757 RESID 82 (G): H 8.008 8.008 8.296 -0.288 RESID 83 (R): N 120.179 120.179 117.802 2.377 RESID 83 (R): HA 4.546 4.546 4.502 0.044 RESID 83 (R): CA 50.948 50.948 55.716 -4.768 RESID 83 (R): CB 30.568 30.568 31.548 -0.980 RESID 83 (R): H 7.499 7.499 7.853 -0.354 RESID 84 (E): N 121.274 121.274 116.909 4.365 RESID 84 (E): HA 4.319 4.319 4.449 -0.130 RESID 84 (E): CA 53.017 53.017 56.177 -3.160 RESID 84 (E): CB 27.189 27.189 30.750 -3.561 RESID 84 (E): H 8.369 8.369 7.946 0.423 RESID 85 (L): N 128.104 128.104 119.013 9.091 RESID 85 (L): HA 4.550 4.550 4.718 -0.168 RESID 85 (L): CA 51.786 51.786 53.054 -1.268 RESID 85 (L): CB 40.888 40.888 46.406 -5.518 RESID 85 (L): H 9.356 9.356 8.453 0.903 RESID 86 (R): N 121.349 121.349 120.218 1.131 RESID 86 (R): HA 5.154 5.154 5.135 0.019 RESID 86 (R): CA 51.649 51.649 53.875 -2.226 RESID 86 (R): CB 29.575 29.575 33.294 -3.719 RESID 86 (R): H 7.677 7.677 8.408 -0.731 RESID 87 (V): N 126.888 126.888 123.419 3.469 RESID 87 (V): HA 5.141 5.141 4.795 0.346 RESID 87 (V): CA 58.525 58.525 60.911 -2.386 RESID 87 (V): CB 31.933 31.933 34.744 -2.811 RESID 87 (V): H 9.435 9.435 8.576 0.859 RESID 88 (Q): N 122.184 122.184 122.479 -0.295 RESID 88 (Q): HA 4.935 4.935 4.728 0.207 RESID 88 (Q): CA 50.990 50.990 53.891 -2.901 RESID 88 (Q): CB 31.360 31.360 32.146 -0.786 RESID 88 (Q): H 8.520 8.520 8.939 -0.419 RESID 89 (M): N 122.187 122.187 120.283 1.904 RESID 89 (M): HA 4.660 4.660 4.314 0.346 RESID 89 (M): CB 29.398 29.398 32.049 -2.651 RESID 89 (M): H 8.699 8.699 8.963 -0.264 RESID 90 (A): N 127.406 127.406 125.763 1.643 RESID 90 (A): HA 4.449 4.449 4.176 0.273 RESID 90 (A): CA 49.582 49.582 52.066 -2.485 RESID 90 (A): CB 17.798 17.798 19.921 -2.123 RESID 90 (A): H 8.592 8.592 8.762 -0.170 RESID 91 (R): N 119.981 119.981 113.558 6.423 RESID 91 (R): HA 4.319 4.319 3.741 0.578 RESID 91 (R): CA 53.218 53.218 57.289 -4.071 RESID 91 (R): CB 28.634 28.634 27.693 0.941 RESID 91 (R): H 8.299 8.299 8.251 0.048 RESID 92 (Y): N 121.757 121.757 116.799 4.958 RESID 92 (Y): HA 4.466 4.466 4.737 -0.271 RESID 92 (Y): CA 55.090 55.090 56.139 -1.050 RESID 92 (Y): CB 36.470 36.470 41.833 -5.363 RESID 92 (Y): H 8.182 8.182 7.522 0.660 RESID 93 (G): N 110.707 110.707 107.839 2.868 RESID 93 (G): CA 42.342 42.342 44.919 -2.577 RESID 93 (G): H 7.969 7.969 8.396 -0.427 RESID 94 (R): N 121.504 121.504 119.578 1.926 RESID 94 (R): HA 4.465 4.465 4.812 -0.347 RESID 94 (R): CA 51.049 51.049 53.588 -2.539 RESID 94 (R): H 7.930 7.930 8.546 -0.616 RESID 97 (D): N 120.004 120.004 117.216 2.788 RESID 97 (D): H 8.289 8.289 8.364 -0.075 RESID 98 (S): N 115.594 115.594 111.009 4.585 RESID 98 (S): HA 4.348 4.348 4.449 -0.101 RESID 98 (S): CB 61.181 61.181 64.079 -2.898 RESID 98 (S): H 8.128 8.128 7.680 0.448 RESID 99 (H): CB 27.069 27.069 27.217 -0.148 RESID 99 (H): H 8.290 8.290 7.981 0.309 RESID 100 (H): N 120.371 120.371 115.682 4.689 RESID 100 (H): CB 27.050 27.050 31.037 -3.987 RESID 100 (H): H 7.251 7.251 7.943 -0.692 N HA C CA CB H RESID 3 (Y): 4.578 -0.207 ----- -2.898 -3.418 0.059 RESID 4 (G): 1.147 ----- ----- -2.117 ----- 0.876 RESID 5 (R): 1.001 -0.182 ----- -2.977 -4.491 -0.510 RESID 8 (P): ----- -0.039 ----- -4.162 -2.781 ----- RESID 9 (D): 3.475 -0.068 ----- ----- -2.229 0.017 RESID 10 (V): 2.776 0.116 ----- -3.336 -1.417 0.158 RESID 11 (E): 1.627 -0.047 ----- -2.750 -1.463 -0.299 RESID 12 (G): 1.224 ----- ----- -2.199 ----- 0.143 RESID 13 (M): 0.329 -0.265 ----- ----- -5.836 0.301 RESID 14 (T): 2.226 -0.203 ----- -2.852 -4.198 -0.355 RESID 15 (S): 1.673 0.300 ----- -3.926 -1.808 0.619 RESID 16 (L): -2.146 0.639 ----- -3.674 -3.256 1.029 RESID 17 (K): -0.098 -0.362 ----- -1.976 -3.392 0.393 RESID 18 (V): 4.498 -0.102 ----- -2.291 -5.060 1.280 RESID 19 (D): 0.408 0.295 ----- -2.520 -2.323 0.355 RESID 20 (N): -3.644 -0.219 ----- -2.930 -2.837 0.234 RESID 21 (L): -7.335 -0.398 ----- -2.320 -4.054 -0.999 RESID 22 (T): -1.888 ----- ----- ----- -1.453 -0.166 RESID 23 (Y): 4.386 0.142 ----- -3.304 -1.778 0.213 RESID 24 (R): -3.584 -0.012 ----- -2.456 -3.696 -0.569 RESID 25 (T): 3.190 -0.130 ----- -2.153 -3.383 -0.399 RESID 26 (S): 11.300 0.660 ----- -5.125 -1.710 0.441 RESID 27 (P): ----- -0.252 ----- -2.191 ----- ----- RESID 28 (D): -2.833 -0.086 ----- -3.333 -1.911 -0.702 RESID 29 (T): 1.564 -0.243 ----- -2.331 -3.072 0.136 RESID 30 (L): -2.110 -0.161 ----- -2.721 -1.756 -0.096 RESID 31 (R): -0.570 -0.471 ----- -0.687 -2.300 0.604 RESID 32 (R): -1.536 -0.274 ----- -1.758 ----- 0.075 RESID 33 (V): -2.410 -0.073 ----- -1.798 -2.902 0.182 RESID 34 (F): -0.238 -0.395 ----- 0.711 -4.985 0.521 RESID 35 (E): -1.866 0.827 ----- -4.000 -2.625 -0.170 RESID 36 (K): -1.063 -0.126 ----- -2.943 -2.163 -1.410 RESID 37 (Y): -3.076 -0.040 ----- -3.593 -2.342 -0.134 RESID 38 (G): -1.320 ----- ----- -3.684 ----- -0.669 RESID 39 (R): -3.403 -0.158 ----- -0.607 -5.280 -0.179 RESID 40 (V): 8.876 0.212 ----- -1.773 -2.998 0.463 RESID 41 (G): 0.154 ----- ----- -2.926 ----- 0.849 RESID 42 (D): -1.139 -0.183 ----- ----- -3.639 -0.724 RESID 43 (V): -1.550 0.310 ----- ----- -1.856 -0.696 RESID 44 (Y): 1.332 0.252 ----- -3.594 -2.169 1.003 RESID 45 (I): 8.882 0.079 ----- -1.391 -3.489 -0.018 RESID 46 (P): ----- -0.623 ----- -2.932 ----- ----- RESID 47 (R): -0.420 0.262 ----- ----- -0.832 0.074 RESID 48 (D): 2.880 -0.028 ----- -3.139 -1.243 0.217 RESID 49 (R): 7.573 -0.495 ----- ----- -4.010 -0.242 RESID 50 (Y): 2.186 -0.335 ----- ----- -2.903 0.715 RESID 51 (T): -1.627 -0.300 ----- -1.187 -3.101 0.353 RESID 52 (K): -3.755 -0.582 ----- -0.790 ----- -0.456 RESID 53 (E): 1.719 -0.353 ----- ----- -3.601 0.239 RESID 54 (S): 2.013 -0.385 ----- -1.403 -3.810 -0.010 RESID 55 (R): -0.517 -0.260 ----- ----- -3.128 -0.325 RESID 56 (G): ----- ----- ----- -1.792 ----- -0.584 RESID 57 (F): -1.800 0.706 ----- -3.258 -1.113 -0.585 RESID 58 (A): -4.795 0.223 ----- -3.624 1.725 0.742 RESID 59 (F): -2.624 1.170 ----- -3.266 -2.327 1.091 RESID 60 (V): 2.304 -0.008 ----- -3.080 -1.189 1.325 RESID 61 (R): -1.371 -0.009 ----- -2.132 ----- -0.322 RESID 62 (F): 0.117 0.168 ----- -0.482 -2.084 -0.008 RESID 63 (H): 2.011 -0.289 ----- ----- -3.268 -0.195 RESID 64 (D): -0.462 0.137 ----- -2.437 -0.428 0.991 RESID 65 (K): 1.585 -0.312 ----- -1.665 -2.002 -0.101 RESID 66 (R): 0.026 -0.368 ----- -2.148 -2.718 -0.324 RESID 67 (D): 0.059 -0.450 ----- -2.971 -2.523 -0.806 RESID 68 (A): -3.299 -0.866 ----- -3.151 -2.937 -1.185 RESID 69 (E): -2.474 -0.221 ----- -2.804 -3.025 -0.346 RESID 70 (D): 1.771 -0.129 ----- ----- -3.057 0.395 RESID 71 (A): 0.631 0.199 ----- -2.668 -1.299 0.754 RESID 72 (M): 0.114 -0.409 ----- -1.562 -2.531 0.135 RESID 73 (D): -1.265 -0.084 ----- -1.383 -2.586 -0.314 RESID 74 (A): 0.582 -0.373 ----- -0.670 -2.613 -0.047 RESID 75 (M): -3.028 0.213 ----- -3.748 ----- 0.672 RESID 76 (D): -1.242 0.012 ----- -1.198 -2.449 0.178 RESID 77 (G): 3.687 ----- ----- -2.997 ----- 0.080 RESID 78 (A): 2.265 -0.013 ----- -2.312 -1.931 0.376 RESID 79 (V): 1.431 0.881 ----- ----- -2.027 0.347 RESID 80 (L): 4.070 0.434 ----- -4.999 0.491 0.492 RESID 81 (D): 12.750 -0.435 ----- -1.683 -5.222 1.213 RESID 82 (G): -6.734 ----- ----- -2.757 ----- -0.288 RESID 83 (R): 2.377 0.044 ----- -4.768 -0.980 -0.354 RESID 84 (E): 4.365 -0.130 ----- -3.160 -3.561 0.423 RESID 85 (L): 9.091 -0.168 ----- -1.268 -5.518 0.903 RESID 86 (R): 1.131 0.019 ----- -2.226 -3.719 -0.731 RESID 87 (V): 3.469 0.346 ----- -2.386 -2.811 0.859 RESID 88 (Q): -0.295 0.207 ----- -2.901 -0.786 -0.419 RESID 89 (M): 1.904 0.346 ----- ----- -2.651 -0.264 RESID 90 (A): 1.643 0.273 ----- -2.485 -2.123 -0.170 RESID 91 (R): 6.423 0.578 ----- -4.071 0.941 0.048 RESID 92 (Y): 4.958 -0.271 ----- -1.050 -5.363 0.660 RESID 93 (G): 2.868 ----- ----- -2.577 ----- -0.427 RESID 94 (R): 1.926 -0.347 ----- -2.539 ----- -0.616 RESID 97 (D): 2.788 ----- ----- ----- ----- -0.075 RESID 98 (S): 4.585 -0.101 ----- ----- -2.898 0.448 RESID 99 (H): ----- ----- ----- ----- -0.148 0.309 RESID 100 (H): 4.689 ----- ----- ----- -3.987 -0.692 DATA CS_STAT_INFO N RMS: 3.694 ppm Count: 90 Average Difference: -0.944 +/- 3.591 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 99 Average Difference: 0.049 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.745 ppm Count: 76 Average Difference: 2.530 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 2.994 ppm Count: 79 Average Difference: 2.644 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 92 Average Difference: -0.061 +/- 0.570 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 116.527 -0.287 RESID 2 (S): HA 4.389 4.389 5.471 -1.082 RESID 2 (S): CB 61.141 61.141 65.856 -4.715 RESID 2 (S): H 8.111 8.111 8.904 -0.793 RESID 3 (Y): N 121.776 121.776 118.249 3.527 RESID 3 (Y): HA 4.545 4.545 5.420 -0.875 RESID 3 (Y): CA 55.295 55.295 57.215 -1.920 RESID 3 (Y): CB 36.113 36.113 39.570 -3.457 RESID 3 (Y): H 8.062 8.062 8.965 -0.903 RESID 4 (G): N 110.102 110.102 108.555 1.547 RESID 4 (G): CA 42.578 42.578 44.316 -1.738 RESID 4 (G): H 8.221 8.221 8.385 -0.164 RESID 5 (R): N 121.307 121.307 121.592 -0.285 RESID 5 (R): HA 4.582 4.582 4.476 0.106 RESID 5 (R): CA 51.020 51.020 55.428 -4.408 RESID 5 (R): CB 27.731 27.731 30.236 -2.505 RESID 5 (R): H 7.967 7.967 8.362 -0.395 RESID 8 (P): HA 4.331 4.331 4.525 -0.194 RESID 8 (P): CA 60.519 60.519 62.672 -2.153 RESID 8 (P): CB 29.290 29.290 33.120 -3.830 RESID 9 (D): N 119.234 119.234 117.189 2.045 RESID 9 (D): HA 4.542 4.542 4.813 -0.271 RESID 9 (D): CB 38.419 38.419 42.021 -3.602 RESID 9 (D): H 8.260 8.260 8.373 -0.113 RESID 10 (V): N 119.005 119.005 117.231 1.774 RESID 10 (V): HA 4.031 4.031 3.973 0.058 RESID 10 (V): CA 60.068 60.068 63.957 -3.889 RESID 10 (V): CB 29.848 29.848 30.914 -1.066 RESID 10 (V): H 7.903 7.903 7.990 -0.087 RESID 11 (E): N 122.556 122.556 120.523 2.033 RESID 11 (E): HA 4.132 4.132 4.109 0.023 RESID 11 (E): CA 54.758 54.758 58.082 -3.324 RESID 11 (E): CB 27.210 27.210 28.872 -1.662 RESID 11 (E): H 8.304 8.304 8.577 -0.273 RESID 12 (G): N 108.250 108.250 103.292 4.958 RESID 12 (G): CA 42.772 42.772 44.908 -2.136 RESID 12 (G): H 8.187 8.187 7.824 0.363 RESID 13 (M): N 118.678 118.678 116.931 1.747 RESID 13 (M): HA 4.606 4.606 4.885 -0.279 RESID 13 (M): CB 30.713 30.713 36.071 -5.358 RESID 13 (M): H 7.798 7.798 7.512 0.286 RESID 14 (T): N 116.971 116.971 112.489 4.482 RESID 14 (T): HA 4.469 4.469 4.555 -0.086 RESID 14 (T): CA 60.072 60.072 62.936 -2.864 RESID 14 (T): CB 67.533 67.533 71.027 -3.494 RESID 14 (T): H 8.693 8.693 8.286 0.407 RESID 15 (S): N 121.549 121.549 118.633 2.916 RESID 15 (S): HA 5.369 5.369 5.058 0.311 RESID 15 (S): CA 55.530 55.530 57.808 -2.278 RESID 15 (S): CB 62.465 62.465 64.623 -2.158 RESID 15 (S): H 8.813 8.813 7.908 0.905 RESID 16 (L): N 122.760 122.760 122.829 -0.069 RESID 16 (L): HA 5.115 5.115 4.611 0.504 RESID 16 (L): CA 50.197 50.197 53.999 -3.802 RESID 16 (L): CB 41.621 41.621 44.515 -2.894 RESID 16 (L): H 9.287 9.287 8.408 0.879 RESID 17 (K): N 123.384 123.384 128.375 -4.991 RESID 17 (K): HA 4.794 4.794 5.473 -0.679 RESID 17 (K): CA 52.581 52.581 53.926 -1.345 RESID 17 (K): CB 32.253 32.253 34.602 -2.349 RESID 17 (K): H 9.240 9.240 9.052 0.188 RESID 18 (V): N 129.496 129.496 125.946 3.550 RESID 18 (V): HA 4.765 4.765 4.787 -0.022 RESID 18 (V): CA 58.230 58.230 60.982 -2.752 RESID 18 (V): CB 30.753 30.753 35.533 -4.780 RESID 18 (V): H 9.194 9.194 7.794 1.400 RESID 19 (D): N 126.148 126.148 123.688 2.460 RESID 19 (D): HA 5.298 5.298 5.121 0.177 RESID 19 (D): CA 50.063 50.063 52.341 -2.278 RESID 19 (D): CB 42.733 42.733 45.304 -2.571 RESID 19 (D): H 9.382 9.382 8.905 0.477 RESID 20 (N): N 113.840 113.840 117.097 -3.257 RESID 20 (N): HA 4.458 4.458 4.617 -0.159 RESID 20 (N): CA 51.127 51.127 54.231 -3.104 RESID 20 (N): CB 35.050 35.050 38.071 -3.021 RESID 20 (N): H 8.736 8.736 8.690 0.046 RESID 21 (L): N 115.267 115.267 122.720 -7.453 RESID 21 (L): HA 4.389 4.389 4.746 -0.357 RESID 21 (L): CA 51.169 51.169 53.488 -2.319 RESID 21 (L): CB 41.175 41.175 45.883 -4.708 RESID 21 (L): H 7.661 7.661 8.571 -0.910 RESID 22 (T): N 111.721 111.721 114.974 -3.253 RESID 22 (T): CB 68.066 68.066 69.655 -1.589 RESID 22 (T): H 8.377 8.377 8.511 -0.134 RESID 23 (Y): N 122.454 122.454 116.972 5.482 RESID 23 (Y): HA 4.308 4.308 4.142 0.166 RESID 23 (Y): CA 56.577 56.577 59.259 -2.682 RESID 23 (Y): CB 34.393 34.393 36.852 -2.459 RESID 23 (Y): H 8.601 8.601 8.302 0.299 RESID 24 (R): N 114.958 114.958 116.991 -2.033 RESID 24 (R): HA 4.214 4.214 4.127 0.087 RESID 24 (R): CA 53.271 53.271 55.753 -2.482 RESID 24 (R): CB 27.388 27.388 30.337 -2.950 RESID 24 (R): H 7.366 7.366 8.187 -0.821 RESID 25 (T): N 119.016 119.016 114.977 4.039 RESID 25 (T): HA 4.037 4.037 4.107 -0.070 RESID 25 (T): CA 62.031 62.031 63.620 -1.589 RESID 25 (T): CB 65.705 65.705 68.883 -3.179 RESID 25 (T): H 7.356 7.356 8.067 -0.711 RESID 26 (S): N 124.554 124.554 112.142 12.412 RESID 26 (S): HA 4.834 4.834 4.249 0.585 RESID 26 (S): CA 52.978 52.978 59.328 -6.350 RESID 26 (S): CB 61.637 61.637 62.899 -1.262 RESID 26 (S): H 8.404 8.404 8.029 0.375 RESID 27 (P): HA 4.041 4.041 4.274 -0.233 RESID 27 (P): CA 63.077 63.077 65.346 -2.269 RESID 28 (D): N 115.821 115.821 117.653 -1.832 RESID 28 (D): HA 4.373 4.373 4.453 -0.080 RESID 28 (D): CA 54.581 54.581 57.775 -3.194 RESID 28 (D): CB 38.215 38.215 40.588 -2.373 RESID 28 (D): H 8.022 8.022 8.714 -0.692 RESID 29 (T): N 118.403 118.403 116.674 1.729 RESID 29 (T): HA 3.898 3.898 4.075 -0.177 RESID 29 (T): CA 63.704 63.704 65.898 -2.194 RESID 29 (T): CB 65.555 65.555 68.815 -3.260 RESID 29 (T): H 7.791 7.791 7.567 0.224 RESID 30 (L): N 119.247 119.247 121.088 -1.841 RESID 30 (L): HA 4.038 4.038 4.158 -0.120 RESID 30 (L): CA 55.100 55.100 58.173 -3.073 RESID 30 (L): CB 39.802 39.802 41.578 -1.776 RESID 30 (L): H 7.607 7.607 7.692 -0.085 RESID 31 (R): N 118.798 118.798 119.319 -0.521 RESID 31 (R): HA 3.640 3.640 4.081 -0.441 RESID 31 (R): CA 58.315 58.315 59.027 -0.712 RESID 31 (R): CB 27.554 27.554 29.870 -2.316 RESID 31 (R): H 8.547 8.547 8.189 0.358 RESID 32 (R): N 116.038 116.038 117.494 -1.456 RESID 32 (R): HA 4.062 4.062 4.326 -0.264 RESID 32 (R): CA 56.686 56.686 58.437 -1.751 RESID 32 (R): H 7.732 7.732 7.737 -0.005 RESID 33 (V): N 115.825 115.825 118.165 -2.340 RESID 33 (V): HA 3.844 3.844 3.958 -0.114 RESID 33 (V): CA 62.730 62.730 64.171 -1.441 RESID 33 (V): CB 29.490 29.490 32.251 -2.761 RESID 33 (V): H 7.837 7.837 7.523 0.314 RESID 34 (F): N 116.175 116.175 116.972 -0.797 RESID 34 (F): HA 4.497 4.497 4.897 -0.400 RESID 34 (F): CA 60.254 60.254 59.498 0.756 RESID 34 (F): CB 36.260 36.260 41.227 -4.967 RESID 34 (F): H 8.194 8.194 7.740 0.454 RESID 35 (E): N 119.377 119.377 121.238 -1.861 RESID 35 (E): HA 5.049 5.049 4.119 0.930 RESID 35 (E): CA 54.911 54.911 58.855 -3.944 RESID 35 (E): CB 26.222 26.222 28.880 -2.658 RESID 35 (E): H 8.669 8.669 8.860 -0.191 RESID 36 (K): N 118.371 118.371 119.439 -1.068 RESID 36 (K): HA 3.872 3.872 3.986 -0.114 RESID 36 (K): CA 55.479 55.479 58.407 -2.928 RESID 36 (K): CB 29.220 29.220 31.408 -2.188 RESID 36 (K): H 6.866 6.866 8.234 -1.368 RESID 37 (Y): N 115.053 115.053 118.257 -3.204 RESID 37 (Y): HA 4.313 4.313 4.330 -0.017 RESID 37 (Y): CA 56.131 56.131 59.922 -3.791 RESID 37 (Y): CB 36.762 36.762 39.067 -2.305 RESID 37 (Y): H 7.637 7.637 7.837 -0.200 RESID 38 (G): N 104.732 104.732 105.414 -0.682 RESID 38 (G): CA 41.693 41.693 45.315 -3.622 RESID 38 (G): H 7.353 7.353 7.940 -0.587 RESID 39 (R): N 115.823 115.823 118.793 -2.970 RESID 39 (R): HA 4.326 4.326 4.465 -0.139 RESID 39 (R): CA 54.564 54.564 55.535 -0.971 RESID 39 (R): CB 27.851 27.851 33.187 -5.336 RESID 39 (R): H 7.975 7.975 8.012 -0.037 RESID 40 (V): N 129.287 129.287 120.207 9.080 RESID 40 (V): HA 3.691 3.691 3.544 0.147 RESID 40 (V): CA 59.277 59.277 61.208 -1.931 RESID 40 (V): CB 30.718 30.718 33.571 -2.853 RESID 40 (V): H 8.826 8.826 8.404 0.422 RESID 41 (G): N 115.247 115.247 115.097 0.150 RESID 41 (G): CA 43.210 43.210 46.033 -2.823 RESID 41 (G): H 9.023 9.023 8.345 0.678 RESID 42 (D): N 117.313 117.313 117.632 -0.319 RESID 42 (D): HA 4.647 4.647 4.840 -0.193 RESID 42 (D): CB 41.581 41.581 45.056 -3.475 RESID 42 (D): H 7.375 7.375 7.729 -0.354 RESID 43 (V): N 121.209 121.209 122.441 -1.232 RESID 43 (V): HA 4.643 4.643 4.226 0.417 RESID 43 (V): CB 32.042 32.042 34.123 -2.081 RESID 43 (V): H 7.799 7.799 8.538 -0.739 RESID 44 (Y): N 127.478 127.478 126.183 1.295 RESID 44 (Y): HA 5.054 5.054 4.787 0.267 RESID 44 (Y): CA 52.893 52.893 56.474 -3.581 RESID 44 (Y): CB 38.774 38.774 40.912 -2.138 RESID 44 (Y): H 9.056 9.056 8.051 1.005 RESID 45 (I): N 128.848 128.848 119.776 9.072 RESID 45 (I): HA 4.397 4.397 4.283 0.114 RESID 45 (I): CA 55.655 55.655 57.103 -1.448 RESID 45 (I): CB 36.370 36.370 39.847 -3.477 RESID 45 (I): H 8.484 8.484 8.476 0.008 RESID 46 (P): HA 4.059 4.059 4.614 -0.555 RESID 46 (P): CA 59.761 59.761 62.369 -2.608 RESID 47 (R): N 119.796 119.796 119.241 0.555 RESID 47 (R): HA 4.436 4.436 4.155 0.281 RESID 47 (R): CB 29.974 29.974 30.750 -0.775 RESID 47 (R): H 8.131 8.131 7.997 0.134 RESID 48 (D): N 122.427 122.427 120.437 1.990 RESID 48 (D): HA 4.437 4.437 4.409 0.028 RESID 48 (D): CA 51.648 51.648 54.917 -3.269 RESID 48 (D): CB 40.354 40.354 41.698 -1.344 RESID 48 (D): H 8.511 8.511 8.438 0.073 RESID 49 (R): N 124.150 124.150 119.624 4.526 RESID 49 (R): HA 3.999 3.999 4.398 -0.399 RESID 49 (R): CB 27.658 27.658 31.533 -3.875 RESID 49 (R): H 8.546 8.546 8.313 0.233 RESID 50 (Y): N 118.236 118.236 117.199 1.037 RESID 50 (Y): HA 4.653 4.653 5.005 -0.352 RESID 50 (Y): CB 35.932 35.932 39.284 -3.352 RESID 50 (Y): H 8.376 8.376 8.735 -0.359 RESID 51 (T): N 111.445 111.445 113.839 -2.394 RESID 51 (T): HA 4.306 4.306 4.524 -0.218 RESID 51 (T): CA 59.280 59.280 60.710 -1.430 RESID 51 (T): CB 67.748 67.748 71.272 -3.524 RESID 51 (T): H 8.790 8.790 7.427 1.363 RESID 52 (K): N 115.778 115.778 119.894 -4.116 RESID 52 (K): HA 3.986 3.986 4.652 -0.666 RESID 52 (K): CA 55.190 55.190 55.350 -0.160 RESID 52 (K): H 7.947 7.947 8.462 -0.515 RESID 53 (E): N 118.931 118.931 117.363 1.568 RESID 53 (E): HA 4.322 4.322 4.665 -0.343 RESID 53 (E): CB 28.361 28.361 32.065 -3.704 RESID 53 (E): H 7.881 7.881 7.619 0.262 RESID 54 (S): N 116.268 116.268 113.828 2.440 RESID 54 (S): HA 4.324 4.324 4.729 -0.405 RESID 54 (S): CA 55.543 55.543 57.145 -1.601 RESID 54 (S): CB 61.291 61.291 65.571 -4.280 RESID 54 (S): H 8.472 8.472 8.386 0.086 RESID 55 (R): N 121.084 121.084 121.698 -0.614 RESID 55 (R): HA 4.333 4.333 4.633 -0.300 RESID 55 (R): CB 28.239 28.239 31.467 -3.228 RESID 55 (R): H 8.121 8.121 8.376 -0.255 RESID 56 (G): CA 43.195 43.195 44.872 -1.677 RESID 56 (G): H 8.334 8.334 8.917 -0.583 RESID 57 (F): N 113.361 113.361 115.427 -2.066 RESID 57 (F): HA 5.663 5.663 4.920 0.743 RESID 57 (F): CA 51.884 51.884 55.146 -3.262 RESID 57 (F): CB 39.460 39.460 40.530 -1.070 RESID 57 (F): H 6.980 6.980 7.536 -0.556 RESID 58 (A): N 118.350 118.350 123.546 -5.196 RESID 58 (A): HA 4.816 4.816 4.560 0.256 RESID 58 (A): CA 47.169 47.169 50.873 -3.704 RESID 58 (A): CB 23.281 23.281 21.094 2.187 RESID 58 (A): H 8.854 8.854 8.139 0.715 RESID 59 (F): N 116.210 116.210 118.930 -2.720 RESID 59 (F): HA 5.791 5.791 4.665 1.126 RESID 59 (F): CA 53.739 53.739 56.447 -2.708 RESID 59 (F): CB 38.926 38.926 40.626 -1.700 RESID 59 (F): H 9.011 9.011 7.998 1.013 RESID 60 (V): N 123.082 123.082 121.218 1.864 RESID 60 (V): HA 4.347 4.347 4.325 0.022 RESID 60 (V): CA 58.696 58.696 61.885 -3.189 RESID 60 (V): CB 31.593 31.593 32.906 -1.312 RESID 60 (V): H 8.878 8.878 7.612 1.266 RESID 61 (R): N 125.689 125.689 125.456 0.233 RESID 61 (R): HA 5.232 5.232 5.100 0.132 RESID 61 (R): CA 52.185 52.185 54.868 -2.683 RESID 61 (R): H 8.649 8.649 8.868 -0.219 RESID 62 (F): N 123.552 123.552 125.436 -1.884 RESID 62 (F): HA 4.829 4.829 4.399 0.430 RESID 62 (F): CA 54.999 54.999 56.367 -1.369 RESID 62 (F): CB 39.483 39.483 40.200 -0.717 RESID 62 (F): H 9.152 9.152 8.416 0.736 RESID 63 (H): N 119.487 119.487 117.310 2.177 RESID 63 (H): HA 4.401 4.401 4.639 -0.238 RESID 63 (H): CB 27.417 27.417 30.779 -3.362 RESID 63 (H): H 7.904 7.904 7.988 -0.084 RESID 64 (D): N 119.624 119.624 120.223 -0.599 RESID 64 (D): HA 5.032 5.032 4.887 0.145 RESID 64 (D): CA 50.238 50.238 53.126 -2.888 RESID 64 (D): CB 41.570 41.570 42.773 -1.203 RESID 64 (D): H 9.103 9.103 8.055 1.048 RESID 65 (K): N 127.479 127.479 125.892 1.587 RESID 65 (K): HA 3.860 3.860 4.191 -0.331 RESID 65 (K): CA 57.124 57.124 58.731 -1.607 RESID 65 (K): CB 30.285 30.285 32.336 -2.051 RESID 65 (K): H 8.743 8.743 8.842 -0.099 RESID 66 (R): N 118.795 118.795 119.301 -0.506 RESID 66 (R): HA 4.063 4.063 4.455 -0.392 RESID 66 (R): CA 56.060 56.060 58.256 -2.196 RESID 66 (R): CB 26.773 26.773 29.523 -2.749 RESID 66 (R): H 8.604 8.604 8.974 -0.370 RESID 67 (D): N 119.686 119.686 119.207 0.479 RESID 67 (D): HA 4.202 4.202 4.631 -0.429 RESID 67 (D): CA 54.218 54.218 57.344 -3.126 RESID 67 (D): CB 38.074 38.074 40.478 -2.405 RESID 67 (D): H 7.105 7.105 7.956 -0.851 RESID 68 (A): N 119.709 119.709 122.980 -3.271 RESID 68 (A): HA 2.826 2.826 3.746 -0.920 RESID 68 (A): CA 51.679 51.679 54.885 -3.206 RESID 68 (A): CB 15.590 15.590 18.544 -2.954 RESID 68 (A): H 6.848 6.848 8.069 -1.221 RESID 69 (E): N 117.431 117.431 119.861 -2.430 RESID 69 (E): HA 3.655 3.655 3.897 -0.242 RESID 69 (E): CA 57.169 57.169 59.938 -2.769 RESID 69 (E): CB 26.500 26.500 29.531 -3.031 RESID 69 (E): H 8.008 8.008 8.296 -0.288 RESID 70 (D): N 120.512 120.512 118.789 1.723 RESID 70 (D): HA 4.266 4.266 4.415 -0.149 RESID 70 (D): CB 37.517 37.517 40.610 -3.093 RESID 70 (D): H 8.022 8.022 7.653 0.369 RESID 71 (A): N 122.325 122.325 122.172 0.153 RESID 71 (A): HA 2.785 2.785 2.670 0.115 RESID 71 (A): CA 51.734 51.734 54.521 -2.787 RESID 71 (A): CB 17.148 17.148 18.392 -1.244 RESID 71 (A): H 8.109 8.109 7.448 0.661 RESID 72 (M): N 118.595 118.595 118.229 0.366 RESID 72 (M): HA 3.657 3.657 4.082 -0.425 RESID 72 (M): CA 57.163 57.163 58.691 -1.528 RESID 72 (M): CB 30.248 30.248 32.757 -2.509 RESID 72 (M): H 8.293 8.293 8.127 0.166 RESID 73 (D): N 117.126 117.126 118.749 -1.623 RESID 73 (D): HA 4.324 4.324 4.445 -0.121 RESID 73 (D): CA 54.048 54.048 55.569 -1.521 RESID 73 (D): CB 38.348 38.348 40.955 -2.607 RESID 73 (D): H 7.784 7.784 8.042 -0.258 RESID 74 (A): N 117.971 117.971 117.467 0.504 RESID 74 (A): HA 4.111 4.111 4.495 -0.384 RESID 74 (A): CA 51.374 51.374 52.197 -0.823 RESID 74 (A): CB 17.653 17.653 20.155 -2.502 RESID 74 (A): H 7.366 7.366 7.376 -0.010 RESID 75 (M): N 112.248 112.248 114.952 -2.704 RESID 75 (M): HA 4.756 4.756 4.532 0.224 RESID 75 (M): CA 50.696 50.696 54.480 -3.784 RESID 75 (M): H 8.077 8.077 7.370 0.707 RESID 76 (D): N 120.144 120.144 121.816 -1.672 RESID 76 (D): HA 4.413 4.413 4.410 0.003 RESID 76 (D): CA 54.930 54.930 55.968 -1.038 RESID 76 (D): CB 38.580 38.580 40.675 -2.095 RESID 76 (D): H 7.915 7.915 7.915 0.000 RESID 77 (G): N 117.810 117.810 114.345 3.465 RESID 77 (G): CA 42.848 42.848 45.610 -2.762 RESID 77 (G): H 8.680 8.680 8.493 0.187 RESID 78 (A): N 123.748 123.748 121.581 2.167 RESID 78 (A): HA 4.327 4.327 4.349 -0.022 RESID 78 (A): CA 48.968 48.968 51.394 -2.426 RESID 78 (A): CB 17.479 17.479 19.358 -1.879 RESID 78 (A): H 7.918 7.918 7.629 0.289 RESID 79 (V): N 118.622 118.622 118.343 0.279 RESID 79 (V): HA 4.640 4.640 3.745 0.894 RESID 79 (V): CB 29.622 29.622 31.274 -1.652 RESID 79 (V): H 8.091 8.091 7.866 0.225 RESID 80 (L): N 129.451 129.451 119.858 9.593 RESID 80 (L): HA 4.545 4.545 4.349 0.196 RESID 80 (L): CA 51.948 51.948 56.473 -4.525 RESID 80 (L): CB 42.680 42.680 41.317 1.363 RESID 80 (L): H 8.875 8.875 8.464 0.411 RESID 81 (D): N 129.610 129.610 116.495 13.115 RESID 81 (D): HA 4.233 4.233 4.720 -0.487 RESID 81 (D): CA 52.275 52.275 55.076 -2.801 RESID 81 (D): CB 37.258 37.258 42.174 -4.916 RESID 81 (D): H 9.445 9.445 8.259 1.186 RESID 82 (G): N 100.657 100.657 108.916 -8.259 RESID 82 (G): CA 42.885 42.885 45.014 -2.129 RESID 82 (G): H 8.008 8.008 8.254 -0.246 RESID 83 (R): N 120.179 120.179 119.005 1.174 RESID 83 (R): HA 4.546 4.546 4.471 0.075 RESID 83 (R): CA 50.948 50.948 55.550 -4.601 RESID 83 (R): CB 30.568 30.568 32.848 -2.280 RESID 83 (R): H 7.499 7.499 8.050 -0.551 RESID 84 (E): N 121.274 121.274 118.709 2.565 RESID 84 (E): HA 4.319 4.319 4.154 0.165 RESID 84 (E): CA 53.017 53.017 56.878 -3.861 RESID 84 (E): CB 27.189 27.189 29.268 -2.079 RESID 84 (E): H 8.369 8.369 7.928 0.441 RESID 85 (L): N 128.104 128.104 122.612 5.492 RESID 85 (L): HA 4.550 4.550 4.131 0.419 RESID 85 (L): CA 51.786 51.786 56.846 -5.059 RESID 85 (L): CB 40.888 40.888 42.911 -2.023 RESID 85 (L): H 9.356 9.356 8.644 0.712 RESID 86 (R): N 121.349 121.349 120.056 1.293 RESID 86 (R): HA 5.154 5.154 5.132 0.022 RESID 86 (R): CA 51.649 51.649 53.838 -2.189 RESID 86 (R): CB 29.575 29.575 33.842 -4.267 RESID 86 (R): H 7.677 7.677 8.136 -0.459 RESID 87 (V): N 126.888 126.888 122.418 4.470 RESID 87 (V): HA 5.141 5.141 4.992 0.149 RESID 87 (V): CA 58.525 58.525 60.736 -2.211 RESID 87 (V): CB 31.933 31.933 35.273 -3.340 RESID 87 (V): H 9.435 9.435 8.849 0.586 RESID 88 (Q): N 122.184 122.184 121.743 0.441 RESID 88 (Q): HA 4.935 4.935 4.669 0.266 RESID 88 (Q): CA 50.990 50.990 54.180 -3.190 RESID 88 (Q): CB 31.360 31.360 31.957 -0.597 RESID 88 (Q): H 8.520 8.520 9.198 -0.678 RESID 89 (M): N 122.187 122.187 121.771 0.416 RESID 89 (M): HA 4.660 4.660 4.308 0.352 RESID 89 (M): CB 29.398 29.398 32.008 -2.611 RESID 89 (M): H 8.699 8.699 8.991 -0.292 RESID 90 (A): N 127.406 127.406 125.958 1.448 RESID 90 (A): HA 4.449 4.449 4.212 0.237 RESID 90 (A): CA 49.582 49.582 53.384 -3.802 RESID 90 (A): CB 17.798 17.798 19.941 -2.143 RESID 90 (A): H 8.592 8.592 8.666 -0.074 RESID 91 (R): N 119.981 119.981 112.960 7.021 RESID 91 (R): HA 4.319 4.319 3.890 0.429 RESID 91 (R): CA 53.218 53.218 58.010 -4.792 RESID 91 (R): CB 28.634 28.634 28.801 -0.167 RESID 91 (R): H 8.299 8.299 8.298 0.001 RESID 92 (Y): N 121.757 121.757 118.885 2.872 RESID 92 (Y): HA 4.466 4.466 4.531 -0.065 RESID 92 (Y): CA 55.090 55.090 59.312 -4.222 RESID 92 (Y): CB 36.470 36.470 37.827 -1.357 RESID 92 (Y): H 8.182 8.182 8.395 -0.213 RESID 93 (G): N 110.707 110.707 106.817 3.890 RESID 93 (G): CA 42.342 42.342 45.174 -2.832 RESID 93 (G): H 7.969 7.969 7.969 0.000 RESID 94 (R): N 121.504 121.504 118.246 3.258 RESID 94 (R): HA 4.465 4.465 4.048 0.417 RESID 94 (R): CA 51.049 51.049 56.107 -5.058 RESID 94 (R): H 7.930 7.930 7.607 0.323 RESID 97 (D): N 120.004 120.004 115.713 4.291 RESID 97 (D): H 8.289 8.289 8.586 -0.297 RESID 98 (S): N 115.594 115.594 112.088 3.506 RESID 98 (S): HA 4.348 4.348 4.744 -0.396 RESID 98 (S): CB 61.181 61.181 64.283 -3.102 RESID 98 (S): H 8.128 8.128 7.399 0.729 RESID 99 (H): CB 27.069 27.069 29.058 -1.989 RESID 99 (H): H 8.290 8.290 8.629 -0.339 RESID 100 (H): N 120.371 120.371 118.210 2.161 RESID 100 (H): CB 27.050 27.050 29.326 -2.276 RESID 100 (H): H 7.251 7.251 7.789 -0.538 N HA C CA CB H RESID 3 (Y): 3.527 -0.875 ----- -1.920 -3.457 -0.903 RESID 4 (G): 1.547 ----- ----- -1.738 ----- -0.164 RESID 5 (R): -0.285 0.106 ----- -4.408 -2.505 -0.395 RESID 8 (P): ----- -0.194 ----- -2.153 -3.830 ----- RESID 9 (D): 2.045 -0.271 ----- ----- -3.602 -0.113 RESID 10 (V): 1.774 0.058 ----- -3.889 -1.066 -0.087 RESID 11 (E): 2.033 0.023 ----- -3.324 -1.662 -0.273 RESID 12 (G): 4.958 ----- ----- -2.136 ----- 0.363 RESID 13 (M): 1.747 -0.279 ----- ----- -5.358 0.286 RESID 14 (T): 4.482 -0.086 ----- -2.864 -3.494 0.407 RESID 15 (S): 2.916 0.311 ----- -2.278 -2.158 0.905 RESID 16 (L): -0.069 0.504 ----- -3.802 -2.894 0.879 RESID 17 (K): -4.991 -0.679 ----- -1.345 -2.349 0.188 RESID 18 (V): 3.550 -0.022 ----- -2.752 -4.780 1.400 RESID 19 (D): 2.460 0.177 ----- -2.278 -2.571 0.477 RESID 20 (N): -3.257 -0.159 ----- -3.104 -3.021 0.046 RESID 21 (L): -7.453 -0.357 ----- -2.319 -4.708 -0.910 RESID 22 (T): -3.253 ----- ----- ----- -1.589 -0.134 RESID 23 (Y): 5.482 0.166 ----- -2.682 -2.459 0.299 RESID 24 (R): -2.033 0.087 ----- -2.482 -2.950 -0.821 RESID 25 (T): 4.039 -0.070 ----- -1.589 -3.179 -0.711 RESID 26 (S): 12.412 0.585 ----- -6.350 -1.262 0.375 RESID 27 (P): ----- -0.233 ----- -2.269 ----- ----- RESID 28 (D): -1.832 -0.080 ----- -3.194 -2.373 -0.692 RESID 29 (T): 1.729 -0.177 ----- -2.194 -3.260 0.224 RESID 30 (L): -1.841 -0.120 ----- -3.073 -1.776 -0.085 RESID 31 (R): -0.521 -0.441 ----- -0.712 -2.316 0.358 RESID 32 (R): -1.456 -0.264 ----- -1.751 ----- -0.005 RESID 33 (V): -2.340 -0.114 ----- -1.441 -2.761 0.314 RESID 34 (F): -0.797 -0.400 ----- 0.756 -4.967 0.454 RESID 35 (E): -1.861 0.930 ----- -3.944 -2.658 -0.191 RESID 36 (K): -1.068 -0.114 ----- -2.928 -2.188 -1.368 RESID 37 (Y): -3.204 -0.017 ----- -3.791 -2.305 -0.200 RESID 38 (G): -0.682 ----- ----- -3.622 ----- -0.587 RESID 39 (R): -2.970 -0.139 ----- -0.971 -5.336 -0.037 RESID 40 (V): 9.080 0.147 ----- -1.931 -2.853 0.422 RESID 41 (G): 0.150 ----- ----- -2.823 ----- 0.678 RESID 42 (D): -0.319 -0.193 ----- ----- -3.475 -0.354 RESID 43 (V): -1.232 0.417 ----- ----- -2.081 -0.739 RESID 44 (Y): 1.295 0.267 ----- -3.581 -2.138 1.005 RESID 45 (I): 9.072 0.114 ----- -1.448 -3.477 0.008 RESID 46 (P): ----- -0.555 ----- -2.608 ----- ----- RESID 47 (R): 0.555 0.281 ----- ----- -0.775 0.134 RESID 48 (D): 1.990 0.028 ----- -3.269 -1.344 0.073 RESID 49 (R): 4.526 -0.399 ----- ----- -3.875 0.233 RESID 50 (Y): 1.037 -0.352 ----- ----- -3.352 -0.359 RESID 51 (T): -2.394 -0.218 ----- -1.430 -3.524 1.363 RESID 52 (K): -4.116 -0.666 ----- -0.160 ----- -0.515 RESID 53 (E): 1.568 -0.343 ----- ----- -3.704 0.262 RESID 54 (S): 2.440 -0.405 ----- -1.601 -4.280 0.086 RESID 55 (R): -0.614 -0.300 ----- ----- -3.228 -0.255 RESID 56 (G): ----- ----- ----- -1.677 ----- -0.583 RESID 57 (F): -2.066 0.743 ----- -3.262 -1.070 -0.556 RESID 58 (A): -5.196 0.256 ----- -3.704 2.187 0.715 RESID 59 (F): -2.720 1.126 ----- -2.708 -1.700 1.013 RESID 60 (V): 1.864 0.022 ----- -3.189 -1.312 1.266 RESID 61 (R): 0.233 0.132 ----- -2.683 ----- -0.219 RESID 62 (F): -1.884 0.430 ----- -1.369 -0.717 0.736 RESID 63 (H): 2.177 -0.238 ----- ----- -3.362 -0.084 RESID 64 (D): -0.599 0.145 ----- -2.888 -1.203 1.048 RESID 65 (K): 1.587 -0.331 ----- -1.607 -2.051 -0.099 RESID 66 (R): -0.506 -0.392 ----- -2.196 -2.749 -0.370 RESID 67 (D): 0.479 -0.429 ----- -3.126 -2.405 -0.851 RESID 68 (A): -3.271 -0.920 ----- -3.206 -2.954 -1.221 RESID 69 (E): -2.430 -0.242 ----- -2.769 -3.031 -0.288 RESID 70 (D): 1.723 -0.149 ----- ----- -3.093 0.369 RESID 71 (A): 0.153 0.115 ----- -2.787 -1.244 0.661 RESID 72 (M): 0.366 -0.425 ----- -1.528 -2.509 0.166 RESID 73 (D): -1.623 -0.121 ----- -1.521 -2.607 -0.258 RESID 74 (A): 0.504 -0.384 ----- -0.823 -2.502 -0.010 RESID 75 (M): -2.704 0.224 ----- -3.784 ----- 0.707 RESID 76 (D): -1.672 0.003 ----- -1.038 -2.095 0.000 RESID 77 (G): 3.465 ----- ----- -2.762 ----- 0.187 RESID 78 (A): 2.167 -0.022 ----- -2.426 -1.879 0.289 RESID 79 (V): 0.279 0.894 ----- ----- -1.652 0.225 RESID 80 (L): 9.593 0.196 ----- -4.525 1.363 0.411 RESID 81 (D): 13.115 -0.487 ----- -2.801 -4.916 1.186 RESID 82 (G): -8.259 ----- ----- -2.129 ----- -0.246 RESID 83 (R): 1.174 0.075 ----- -4.601 -2.280 -0.551 RESID 84 (E): 2.565 0.165 ----- -3.861 -2.079 0.441 RESID 85 (L): 5.492 0.419 ----- -5.059 -2.023 0.712 RESID 86 (R): 1.293 0.022 ----- -2.189 -4.267 -0.459 RESID 87 (V): 4.470 0.149 ----- -2.211 -3.340 0.586 RESID 88 (Q): 0.441 0.266 ----- -3.190 -0.597 -0.678 RESID 89 (M): 0.416 0.352 ----- ----- -2.611 -0.292 RESID 90 (A): 1.448 0.237 ----- -3.802 -2.143 -0.074 RESID 91 (R): 7.021 0.429 ----- -4.792 -0.167 0.001 RESID 92 (Y): 2.872 -0.065 ----- -4.222 -1.357 -0.213 RESID 93 (G): 3.890 ----- ----- -2.832 ----- 0.000 RESID 94 (R): 3.258 0.417 ----- -5.058 ----- 0.323 RESID 97 (D): 4.291 ----- ----- ----- ----- -0.297 RESID 98 (S): 3.506 -0.396 ----- ----- -3.102 0.729 RESID 99 (H): ----- ----- ----- ----- -1.989 -0.339 RESID 100 (H): 2.161 ----- ----- ----- -2.276 -0.538 DATA CS_STAT_INFO N RMS: 3.789 ppm Count: 90 Average Difference: -0.962 +/- 3.685 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 99 Average Difference: 0.049 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.935 ppm Count: 76 Average Difference: 2.681 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 79 Average Difference: 2.549 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 92 Average Difference: -0.044 +/- 0.576 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 117.626 -1.386 RESID 2 (S): HA 4.389 4.389 5.387 -0.998 RESID 2 (S): CB 61.141 61.141 65.716 -4.575 RESID 2 (S): H 8.111 8.111 8.922 -0.811 RESID 3 (Y): N 121.776 121.776 118.259 3.517 RESID 3 (Y): HA 4.545 4.545 5.374 -0.829 RESID 3 (Y): CA 55.295 55.295 57.083 -1.788 RESID 3 (Y): CB 36.113 36.113 39.540 -3.427 RESID 3 (Y): H 8.062 8.062 8.781 -0.719 RESID 4 (G): N 110.102 110.102 108.533 1.569 RESID 4 (G): CA 42.578 42.578 44.312 -1.734 RESID 4 (G): H 8.221 8.221 8.378 -0.157 RESID 5 (R): N 121.307 121.307 121.446 -0.139 RESID 5 (R): HA 4.582 4.582 4.485 0.097 RESID 5 (R): CA 51.020 51.020 55.371 -4.351 RESID 5 (R): CB 27.731 27.731 30.219 -2.488 RESID 5 (R): H 7.967 7.967 8.349 -0.382 RESID 8 (P): HA 4.331 4.331 4.507 -0.176 RESID 8 (P): CA 60.519 60.519 62.849 -2.330 RESID 8 (P): CB 29.290 29.290 33.322 -4.032 RESID 9 (D): N 119.234 119.234 116.521 2.713 RESID 9 (D): HA 4.542 4.542 4.693 -0.151 RESID 9 (D): CB 38.419 38.419 42.714 -4.295 RESID 9 (D): H 8.260 8.260 8.241 0.019 RESID 10 (V): N 119.005 119.005 113.899 5.106 RESID 10 (V): HA 4.031 4.031 3.683 0.348 RESID 10 (V): CA 60.068 60.068 63.823 -3.755 RESID 10 (V): CB 29.848 29.848 30.814 -0.966 RESID 10 (V): H 7.903 7.903 7.850 0.053 RESID 11 (E): N 122.556 122.556 120.444 2.112 RESID 11 (E): HA 4.132 4.132 4.170 -0.038 RESID 11 (E): CA 54.758 54.758 58.287 -3.529 RESID 11 (E): CB 27.210 27.210 29.244 -2.034 RESID 11 (E): H 8.304 8.304 8.936 -0.632 RESID 12 (G): N 108.250 108.250 103.906 4.344 RESID 12 (G): CA 42.772 42.772 44.493 -1.721 RESID 12 (G): H 8.187 8.187 8.146 0.041 RESID 13 (M): N 118.678 118.678 117.715 0.963 RESID 13 (M): HA 4.606 4.606 5.173 -0.567 RESID 13 (M): CB 30.713 30.713 36.909 -6.196 RESID 13 (M): H 7.798 7.798 7.539 0.259 RESID 14 (T): N 116.971 116.971 114.281 2.690 RESID 14 (T): HA 4.469 4.469 4.617 -0.148 RESID 14 (T): CA 60.072 60.072 62.570 -2.498 RESID 14 (T): CB 67.533 67.533 71.461 -3.928 RESID 14 (T): H 8.693 8.693 8.522 0.171 RESID 15 (S): N 121.549 121.549 119.361 2.188 RESID 15 (S): HA 5.369 5.369 5.032 0.337 RESID 15 (S): CA 55.530 55.530 58.375 -2.845 RESID 15 (S): CB 62.465 62.465 63.985 -1.520 RESID 15 (S): H 8.813 8.813 7.686 1.127 RESID 16 (L): N 122.760 122.760 123.369 -0.609 RESID 16 (L): HA 5.115 5.115 4.521 0.594 RESID 16 (L): CA 50.197 50.197 53.922 -3.725 RESID 16 (L): CB 41.621 41.621 44.603 -2.982 RESID 16 (L): H 9.287 9.287 8.220 1.067 RESID 17 (K): N 123.384 123.384 123.440 -0.056 RESID 17 (K): HA 4.794 4.794 5.467 -0.673 RESID 17 (K): CA 52.581 52.581 54.270 -1.689 RESID 17 (K): CB 32.253 32.253 36.233 -3.980 RESID 17 (K): H 9.240 9.240 8.716 0.524 RESID 18 (V): N 129.496 129.496 125.791 3.705 RESID 18 (V): HA 4.765 4.765 4.732 0.033 RESID 18 (V): CA 58.230 58.230 60.680 -2.450 RESID 18 (V): CB 30.753 30.753 35.500 -4.747 RESID 18 (V): H 9.194 9.194 7.948 1.246 RESID 19 (D): N 126.148 126.148 123.871 2.277 RESID 19 (D): HA 5.298 5.298 5.158 0.140 RESID 19 (D): CA 50.063 50.063 52.560 -2.497 RESID 19 (D): CB 42.733 42.733 44.845 -2.112 RESID 19 (D): H 9.382 9.382 8.813 0.569 RESID 20 (N): N 113.840 113.840 117.356 -3.516 RESID 20 (N): HA 4.458 4.458 4.633 -0.175 RESID 20 (N): CA 51.127 51.127 54.235 -3.108 RESID 20 (N): CB 35.050 35.050 38.263 -3.213 RESID 20 (N): H 8.736 8.736 8.692 0.044 RESID 21 (L): N 115.267 115.267 122.842 -7.575 RESID 21 (L): HA 4.389 4.389 4.699 -0.310 RESID 21 (L): CA 51.169 51.169 53.340 -2.171 RESID 21 (L): CB 41.175 41.175 45.310 -4.135 RESID 21 (L): H 7.661 7.661 8.504 -0.843 RESID 22 (T): N 111.721 111.721 113.870 -2.149 RESID 22 (T): CB 68.066 68.066 70.003 -1.937 RESID 22 (T): H 8.377 8.377 8.469 -0.092 RESID 23 (Y): N 122.454 122.454 118.416 4.038 RESID 23 (Y): HA 4.308 4.308 4.157 0.151 RESID 23 (Y): CA 56.577 56.577 59.070 -2.493 RESID 23 (Y): CB 34.393 34.393 36.338 -1.945 RESID 23 (Y): H 8.601 8.601 7.988 0.613 RESID 24 (R): N 114.958 114.958 118.262 -3.304 RESID 24 (R): HA 4.214 4.214 4.269 -0.055 RESID 24 (R): CA 53.271 53.271 55.525 -2.254 RESID 24 (R): CB 27.388 27.388 30.985 -3.597 RESID 24 (R): H 7.366 7.366 7.946 -0.580 RESID 25 (T): N 119.016 119.016 115.458 3.558 RESID 25 (T): HA 4.037 4.037 4.139 -0.102 RESID 25 (T): CA 62.031 62.031 64.647 -2.616 RESID 25 (T): CB 65.705 65.705 68.803 -3.098 RESID 25 (T): H 7.356 7.356 8.034 -0.678 RESID 26 (S): N 124.554 124.554 113.960 10.594 RESID 26 (S): HA 4.834 4.834 4.208 0.626 RESID 26 (S): CA 52.978 52.978 58.313 -5.335 RESID 26 (S): CB 61.637 61.637 62.970 -1.333 RESID 26 (S): H 8.404 8.404 7.822 0.582 RESID 27 (P): HA 4.041 4.041 4.285 -0.244 RESID 27 (P): CA 63.077 63.077 65.248 -2.171 RESID 28 (D): N 115.821 115.821 118.650 -2.829 RESID 28 (D): HA 4.373 4.373 4.460 -0.087 RESID 28 (D): CA 54.581 54.581 58.015 -3.434 RESID 28 (D): CB 38.215 38.215 40.215 -2.000 RESID 28 (D): H 8.022 8.022 8.744 -0.722 RESID 29 (T): N 118.403 118.403 117.024 1.379 RESID 29 (T): HA 3.898 3.898 4.118 -0.220 RESID 29 (T): CA 63.704 63.704 65.846 -2.142 RESID 29 (T): CB 65.555 65.555 68.818 -3.263 RESID 29 (T): H 7.791 7.791 7.628 0.163 RESID 30 (L): N 119.247 119.247 121.293 -2.046 RESID 30 (L): HA 4.038 4.038 4.194 -0.156 RESID 30 (L): CA 55.100 55.100 57.800 -2.700 RESID 30 (L): CB 39.802 39.802 41.599 -1.797 RESID 30 (L): H 7.607 7.607 7.647 -0.040 RESID 31 (R): N 118.798 118.798 119.445 -0.647 RESID 31 (R): HA 3.640 3.640 4.111 -0.471 RESID 31 (R): CA 58.315 58.315 59.007 -0.692 RESID 31 (R): CB 27.554 27.554 29.849 -2.295 RESID 31 (R): H 8.547 8.547 8.020 0.527 RESID 32 (R): N 116.038 116.038 117.549 -1.511 RESID 32 (R): HA 4.062 4.062 4.339 -0.277 RESID 32 (R): CA 56.686 56.686 58.437 -1.751 RESID 32 (R): H 7.732 7.732 7.659 0.073 RESID 33 (V): N 115.825 115.825 118.252 -2.427 RESID 33 (V): HA 3.844 3.844 3.917 -0.073 RESID 33 (V): CA 62.730 62.730 64.540 -1.810 RESID 33 (V): CB 29.490 29.490 32.406 -2.916 RESID 33 (V): H 7.837 7.837 7.673 0.164 RESID 34 (F): N 116.175 116.175 116.521 -0.346 RESID 34 (F): HA 4.497 4.497 4.915 -0.418 RESID 34 (F): CA 60.254 60.254 59.592 0.662 RESID 34 (F): CB 36.260 36.260 41.294 -5.034 RESID 34 (F): H 8.194 8.194 7.661 0.533 RESID 35 (E): N 119.377 119.377 121.251 -1.874 RESID 35 (E): HA 5.049 5.049 4.187 0.862 RESID 35 (E): CA 54.911 54.911 58.983 -4.072 RESID 35 (E): CB 26.222 26.222 28.811 -2.589 RESID 35 (E): H 8.669 8.669 8.862 -0.193 RESID 36 (K): N 118.371 118.371 119.411 -1.040 RESID 36 (K): HA 3.872 3.872 3.988 -0.116 RESID 36 (K): CA 55.479 55.479 58.413 -2.933 RESID 36 (K): CB 29.220 29.220 31.376 -2.156 RESID 36 (K): H 6.866 6.866 8.248 -1.382 RESID 37 (Y): N 115.053 115.053 118.237 -3.184 RESID 37 (Y): HA 4.313 4.313 4.340 -0.027 RESID 37 (Y): CA 56.131 56.131 59.877 -3.747 RESID 37 (Y): CB 36.762 36.762 39.069 -2.307 RESID 37 (Y): H 7.637 7.637 7.773 -0.136 RESID 38 (G): N 104.732 104.732 105.902 -1.170 RESID 38 (G): CA 41.693 41.693 45.354 -3.661 RESID 38 (G): H 7.353 7.353 7.984 -0.631 RESID 39 (R): N 115.823 115.823 119.104 -3.281 RESID 39 (R): HA 4.326 4.326 4.466 -0.140 RESID 39 (R): CA 54.564 54.564 54.821 -0.257 RESID 39 (R): CB 27.851 27.851 33.186 -5.335 RESID 39 (R): H 7.975 7.975 8.162 -0.187 RESID 40 (V): N 129.287 129.287 120.502 8.785 RESID 40 (V): HA 3.691 3.691 3.490 0.201 RESID 40 (V): CA 59.277 59.277 60.773 -1.496 RESID 40 (V): CB 30.718 30.718 33.417 -2.699 RESID 40 (V): H 8.826 8.826 8.482 0.344 RESID 41 (G): N 115.247 115.247 114.910 0.337 RESID 41 (G): CA 43.210 43.210 45.938 -2.728 RESID 41 (G): H 9.023 9.023 8.166 0.857 RESID 42 (D): N 117.313 117.313 118.769 -1.456 RESID 42 (D): HA 4.647 4.647 4.836 -0.189 RESID 42 (D): CB 41.581 41.581 44.615 -3.034 RESID 42 (D): H 7.375 7.375 8.149 -0.774 RESID 43 (V): N 121.209 121.209 122.911 -1.702 RESID 43 (V): HA 4.643 4.643 4.327 0.316 RESID 43 (V): CB 32.042 32.042 33.785 -1.744 RESID 43 (V): H 7.799 7.799 8.492 -0.693 RESID 44 (Y): N 127.478 127.478 126.424 1.054 RESID 44 (Y): HA 5.054 5.054 4.812 0.242 RESID 44 (Y): CA 52.893 52.893 56.461 -3.567 RESID 44 (Y): CB 38.774 38.774 41.037 -2.263 RESID 44 (Y): H 9.056 9.056 8.093 0.963 RESID 45 (I): N 128.848 128.848 119.852 8.996 RESID 45 (I): HA 4.397 4.397 4.269 0.128 RESID 45 (I): CA 55.655 55.655 57.156 -1.501 RESID 45 (I): CB 36.370 36.370 39.802 -3.432 RESID 45 (I): H 8.484 8.484 8.488 -0.004 RESID 46 (P): HA 4.059 4.059 4.711 -0.652 RESID 46 (P): CA 59.761 59.761 62.331 -2.570 RESID 47 (R): N 119.796 119.796 120.156 -0.360 RESID 47 (R): HA 4.436 4.436 4.188 0.248 RESID 47 (R): CB 29.974 29.974 30.730 -0.756 RESID 47 (R): H 8.131 8.131 7.947 0.184 RESID 48 (D): N 122.427 122.427 120.111 2.316 RESID 48 (D): HA 4.437 4.437 4.419 0.018 RESID 48 (D): CA 51.648 51.648 55.720 -4.072 RESID 48 (D): CB 40.354 40.354 41.188 -0.834 RESID 48 (D): H 8.511 8.511 8.198 0.313 RESID 49 (R): N 124.150 124.150 118.781 5.369 RESID 49 (R): HA 3.999 3.999 4.473 -0.474 RESID 49 (R): CB 27.658 27.658 31.159 -3.501 RESID 49 (R): H 8.546 8.546 8.491 0.055 RESID 50 (Y): N 118.236 118.236 115.852 2.384 RESID 50 (Y): HA 4.653 4.653 4.840 -0.187 RESID 50 (Y): CB 35.932 35.932 38.993 -3.061 RESID 50 (Y): H 8.376 8.376 7.555 0.821 RESID 51 (T): N 111.445 111.445 111.892 -0.447 RESID 51 (T): HA 4.306 4.306 4.545 -0.239 RESID 51 (T): CA 59.280 59.280 60.875 -1.595 RESID 51 (T): CB 67.748 67.748 71.575 -3.827 RESID 51 (T): H 8.790 8.790 7.253 1.537 RESID 52 (K): N 115.778 115.778 120.075 -4.297 RESID 52 (K): HA 3.986 3.986 4.605 -0.619 RESID 52 (K): CA 55.190 55.190 55.620 -0.430 RESID 52 (K): H 7.947 7.947 8.654 -0.707 RESID 53 (E): N 118.931 118.931 116.846 2.085 RESID 53 (E): HA 4.322 4.322 4.779 -0.457 RESID 53 (E): CB 28.361 28.361 31.904 -3.543 RESID 53 (E): H 7.881 7.881 7.589 0.292 RESID 54 (S): N 116.268 116.268 113.008 3.260 RESID 54 (S): HA 4.324 4.324 4.897 -0.573 RESID 54 (S): CA 55.543 55.543 56.335 -0.792 RESID 54 (S): CB 61.291 61.291 64.933 -3.642 RESID 54 (S): H 8.472 8.472 8.348 0.124 RESID 55 (R): N 121.084 121.084 122.127 -1.043 RESID 55 (R): HA 4.333 4.333 4.366 -0.033 RESID 55 (R): CB 28.239 28.239 30.501 -2.262 RESID 55 (R): H 8.121 8.121 8.714 -0.593 RESID 56 (G): CA 43.195 43.195 44.688 -1.493 RESID 56 (G): H 8.334 8.334 7.917 0.417 RESID 57 (F): N 113.361 113.361 115.399 -2.038 RESID 57 (F): HA 5.663 5.663 5.059 0.604 RESID 57 (F): CA 51.884 51.884 55.377 -3.493 RESID 57 (F): CB 39.460 39.460 40.390 -0.930 RESID 57 (F): H 6.980 6.980 7.287 -0.307 RESID 58 (A): N 118.350 118.350 123.025 -4.675 RESID 58 (A): HA 4.816 4.816 4.039 0.777 RESID 58 (A): CA 47.169 47.169 50.764 -3.595 RESID 58 (A): CB 23.281 23.281 21.095 2.186 RESID 58 (A): H 8.854 8.854 8.142 0.712 RESID 59 (F): N 116.210 116.210 118.869 -2.659 RESID 59 (F): HA 5.791 5.791 4.709 1.082 RESID 59 (F): CA 53.739 53.739 56.377 -2.639 RESID 59 (F): CB 38.926 38.926 41.001 -2.075 RESID 59 (F): H 9.011 9.011 8.042 0.969 RESID 60 (V): N 123.082 123.082 121.637 1.445 RESID 60 (V): HA 4.347 4.347 4.376 -0.029 RESID 60 (V): CA 58.696 58.696 61.700 -3.004 RESID 60 (V): CB 31.593 31.593 33.111 -1.518 RESID 60 (V): H 8.878 8.878 7.619 1.259 RESID 61 (R): N 125.689 125.689 125.592 0.097 RESID 61 (R): HA 5.232 5.232 5.369 -0.137 RESID 61 (R): CA 52.185 52.185 54.466 -2.281 RESID 61 (R): H 8.649 8.649 9.099 -0.450 RESID 62 (F): N 123.552 123.552 123.584 -0.032 RESID 62 (F): HA 4.829 4.829 4.703 0.126 RESID 62 (F): CA 54.999 54.999 55.180 -0.181 RESID 62 (F): CB 39.483 39.483 41.520 -2.037 RESID 62 (F): H 9.152 9.152 8.535 0.617 RESID 63 (H): N 119.487 119.487 118.900 0.587 RESID 63 (H): HA 4.401 4.401 4.627 -0.226 RESID 63 (H): CB 27.417 27.417 30.526 -3.110 RESID 63 (H): H 7.904 7.904 8.062 -0.158 RESID 64 (D): N 119.624 119.624 119.951 -0.327 RESID 64 (D): HA 5.032 5.032 4.894 0.138 RESID 64 (D): CA 50.238 50.238 53.089 -2.851 RESID 64 (D): CB 41.570 41.570 42.593 -1.023 RESID 64 (D): H 9.103 9.103 7.984 1.119 RESID 65 (K): N 127.479 127.479 125.847 1.632 RESID 65 (K): HA 3.860 3.860 4.160 -0.300 RESID 65 (K): CA 57.124 57.124 58.758 -1.634 RESID 65 (K): CB 30.285 30.285 32.261 -1.976 RESID 65 (K): H 8.743 8.743 8.834 -0.091 RESID 66 (R): N 118.795 118.795 118.857 -0.062 RESID 66 (R): HA 4.063 4.063 4.467 -0.404 RESID 66 (R): CA 56.060 56.060 58.258 -2.197 RESID 66 (R): CB 26.773 26.773 29.576 -2.803 RESID 66 (R): H 8.604 8.604 8.862 -0.258 RESID 67 (D): N 119.686 119.686 119.716 -0.030 RESID 67 (D): HA 4.202 4.202 4.679 -0.477 RESID 67 (D): CA 54.218 54.218 57.090 -2.872 RESID 67 (D): CB 38.074 38.074 40.651 -2.577 RESID 67 (D): H 7.105 7.105 7.941 -0.836 RESID 68 (A): N 119.709 119.709 123.209 -3.500 RESID 68 (A): HA 2.826 2.826 3.657 -0.831 RESID 68 (A): CA 51.679 51.679 54.907 -3.228 RESID 68 (A): CB 15.590 15.590 18.488 -2.898 RESID 68 (A): H 6.848 6.848 8.019 -1.171 RESID 69 (E): N 117.431 117.431 119.807 -2.376 RESID 69 (E): HA 3.655 3.655 3.884 -0.229 RESID 69 (E): CA 57.169 57.169 59.941 -2.772 RESID 69 (E): CB 26.500 26.500 29.536 -3.036 RESID 69 (E): H 8.008 8.008 8.348 -0.340 RESID 70 (D): N 120.512 120.512 118.862 1.650 RESID 70 (D): HA 4.266 4.266 4.393 -0.127 RESID 70 (D): CB 37.517 37.517 40.531 -3.014 RESID 70 (D): H 8.022 8.022 7.662 0.360 RESID 71 (A): N 122.325 122.325 122.139 0.186 RESID 71 (A): HA 2.785 2.785 2.661 0.124 RESID 71 (A): CA 51.734 51.734 54.507 -2.773 RESID 71 (A): CB 17.148 17.148 18.389 -1.241 RESID 71 (A): H 8.109 8.109 7.479 0.630 RESID 72 (M): N 118.595 118.595 118.306 0.289 RESID 72 (M): HA 3.657 3.657 4.076 -0.419 RESID 72 (M): CA 57.163 57.163 58.679 -1.516 RESID 72 (M): CB 30.248 30.248 32.771 -2.523 RESID 72 (M): H 8.293 8.293 8.201 0.092 RESID 73 (D): N 117.126 117.126 119.947 -2.821 RESID 73 (D): HA 4.324 4.324 4.449 -0.125 RESID 73 (D): CA 54.048 54.048 55.856 -1.808 RESID 73 (D): CB 38.348 38.348 40.850 -2.502 RESID 73 (D): H 7.784 7.784 8.143 -0.359 RESID 74 (A): N 117.971 117.971 117.597 0.374 RESID 74 (A): HA 4.111 4.111 4.440 -0.329 RESID 74 (A): CA 51.374 51.374 52.254 -0.880 RESID 74 (A): CB 17.653 17.653 20.461 -2.808 RESID 74 (A): H 7.366 7.366 7.335 0.031 RESID 75 (M): N 112.248 112.248 114.768 -2.520 RESID 75 (M): HA 4.756 4.756 4.542 0.214 RESID 75 (M): CA 50.696 50.696 54.395 -3.699 RESID 75 (M): H 8.077 8.077 7.398 0.679 RESID 76 (D): N 120.144 120.144 121.553 -1.409 RESID 76 (D): HA 4.413 4.413 4.499 -0.086 RESID 76 (D): CA 54.930 54.930 55.799 -0.869 RESID 76 (D): CB 38.580 38.580 40.756 -2.176 RESID 76 (D): H 7.915 7.915 7.864 0.051 RESID 77 (G): N 117.810 117.810 114.454 3.356 RESID 77 (G): CA 42.848 42.848 45.728 -2.880 RESID 77 (G): H 8.680 8.680 8.614 0.066 RESID 78 (A): N 123.748 123.748 121.596 2.152 RESID 78 (A): HA 4.327 4.327 4.293 0.034 RESID 78 (A): CA 48.968 48.968 51.593 -2.625 RESID 78 (A): CB 17.479 17.479 19.525 -2.046 RESID 78 (A): H 7.918 7.918 7.571 0.347 RESID 79 (V): N 118.622 118.622 117.654 0.968 RESID 79 (V): HA 4.640 4.640 3.829 0.811 RESID 79 (V): CB 29.622 29.622 31.641 -2.019 RESID 79 (V): H 8.091 8.091 7.931 0.160 RESID 80 (L): N 129.451 129.451 120.119 9.332 RESID 80 (L): HA 4.545 4.545 4.340 0.205 RESID 80 (L): CA 51.948 51.948 56.433 -4.485 RESID 80 (L): CB 42.680 42.680 40.945 1.735 RESID 80 (L): H 8.875 8.875 8.238 0.637 RESID 81 (D): N 129.610 129.610 117.414 12.196 RESID 81 (D): HA 4.233 4.233 4.835 -0.602 RESID 81 (D): CA 52.275 52.275 55.431 -3.156 RESID 81 (D): CB 37.258 37.258 42.286 -5.028 RESID 81 (D): H 9.445 9.445 8.270 1.175 RESID 82 (G): N 100.657 100.657 107.591 -6.934 RESID 82 (G): CA 42.885 42.885 45.191 -2.306 RESID 82 (G): H 8.008 8.008 8.267 -0.259 RESID 83 (R): N 120.179 120.179 118.353 1.826 RESID 83 (R): HA 4.546 4.546 4.661 -0.115 RESID 83 (R): CA 50.948 50.948 56.171 -5.223 RESID 83 (R): CB 30.568 30.568 31.656 -1.088 RESID 83 (R): H 7.499 7.499 8.224 -0.725 RESID 84 (E): N 121.274 121.274 119.690 1.584 RESID 84 (E): HA 4.319 4.319 4.311 0.008 RESID 84 (E): CA 53.017 53.017 56.416 -3.399 RESID 84 (E): CB 27.189 27.189 29.718 -2.529 RESID 84 (E): H 8.369 8.369 8.203 0.166 RESID 85 (L): N 128.104 128.104 121.700 6.404 RESID 85 (L): HA 4.550 4.550 4.087 0.463 RESID 85 (L): CA 51.786 51.786 56.839 -5.053 RESID 85 (L): CB 40.888 40.888 42.682 -1.794 RESID 85 (L): H 9.356 9.356 8.445 0.911 RESID 86 (R): N 121.349 121.349 120.225 1.124 RESID 86 (R): HA 5.154 5.154 5.064 0.090 RESID 86 (R): CA 51.649 51.649 53.870 -2.221 RESID 86 (R): CB 29.575 29.575 33.582 -4.007 RESID 86 (R): H 7.677 7.677 8.058 -0.381 RESID 87 (V): N 126.888 126.888 122.814 4.074 RESID 87 (V): HA 5.141 5.141 4.903 0.238 RESID 87 (V): CA 58.525 58.525 60.899 -2.374 RESID 87 (V): CB 31.933 31.933 35.079 -3.146 RESID 87 (V): H 9.435 9.435 8.839 0.596 RESID 88 (Q): N 122.184 122.184 122.114 0.070 RESID 88 (Q): HA 4.935 4.935 4.692 0.243 RESID 88 (Q): CA 50.990 50.990 53.881 -2.891 RESID 88 (Q): CB 31.360 31.360 32.133 -0.773 RESID 88 (Q): H 8.520 8.520 9.131 -0.611 RESID 89 (M): N 122.187 122.187 120.306 1.881 RESID 89 (M): HA 4.660 4.660 4.295 0.365 RESID 89 (M): CB 29.398 29.398 31.784 -2.386 RESID 89 (M): H 8.699 8.699 8.937 -0.238 RESID 90 (A): N 127.406 127.406 127.128 0.278 RESID 90 (A): HA 4.449 4.449 4.088 0.361 RESID 90 (A): CA 49.582 49.582 52.385 -2.803 RESID 90 (A): CB 17.798 17.798 20.056 -2.258 RESID 90 (A): H 8.592 8.592 8.673 -0.081 RESID 91 (R): N 119.981 119.981 114.433 5.548 RESID 91 (R): HA 4.319 4.319 3.827 0.492 RESID 91 (R): CA 53.218 53.218 57.410 -4.192 RESID 91 (R): CB 28.634 28.634 27.858 0.776 RESID 91 (R): H 8.299 8.299 7.907 0.392 RESID 92 (Y): N 121.757 121.757 116.477 5.280 RESID 92 (Y): HA 4.466 4.466 4.810 -0.344 RESID 92 (Y): CA 55.090 55.090 56.674 -1.584 RESID 92 (Y): CB 36.470 36.470 39.272 -2.802 RESID 92 (Y): H 8.182 8.182 8.042 0.140 RESID 93 (G): N 110.707 110.707 107.006 3.701 RESID 93 (G): CA 42.342 42.342 45.715 -3.373 RESID 93 (G): H 7.969 7.969 7.519 0.450 RESID 94 (R): N 121.504 121.504 121.547 -0.043 RESID 94 (R): HA 4.465 4.465 4.716 -0.251 RESID 94 (R): CA 51.049 51.049 53.765 -2.716 RESID 94 (R): H 7.930 7.930 8.311 -0.381 RESID 97 (D): N 120.004 120.004 116.969 3.035 RESID 97 (D): H 8.289 8.289 8.418 -0.129 RESID 98 (S): N 115.594 115.594 113.150 2.444 RESID 98 (S): HA 4.348 4.348 4.653 -0.305 RESID 98 (S): CB 61.181 61.181 64.120 -2.939 RESID 98 (S): H 8.128 8.128 7.583 0.545 RESID 99 (H): CB 27.069 27.069 30.269 -3.200 RESID 99 (H): H 8.290 8.290 8.818 -0.528 RESID 100 (H): N 120.371 120.371 118.312 2.059 RESID 100 (H): CB 27.050 27.050 32.748 -5.698 RESID 100 (H): H 7.251 7.251 7.874 -0.623 N HA C CA CB H RESID 3 (Y): 3.517 -0.829 ----- -1.788 -3.427 -0.719 RESID 4 (G): 1.569 ----- ----- -1.734 ----- -0.157 RESID 5 (R): -0.139 0.097 ----- -4.351 -2.488 -0.382 RESID 8 (P): ----- -0.176 ----- -2.330 -4.032 ----- RESID 9 (D): 2.713 -0.151 ----- ----- -4.295 0.019 RESID 10 (V): 5.106 0.348 ----- -3.755 -0.966 0.053 RESID 11 (E): 2.112 -0.038 ----- -3.529 -2.034 -0.632 RESID 12 (G): 4.344 ----- ----- -1.721 ----- 0.041 RESID 13 (M): 0.963 -0.567 ----- ----- -6.196 0.259 RESID 14 (T): 2.690 -0.148 ----- -2.498 -3.928 0.171 RESID 15 (S): 2.188 0.337 ----- -2.845 -1.520 1.127 RESID 16 (L): -0.609 0.594 ----- -3.725 -2.982 1.067 RESID 17 (K): -0.056 -0.673 ----- -1.689 -3.980 0.524 RESID 18 (V): 3.705 0.033 ----- -2.450 -4.747 1.246 RESID 19 (D): 2.277 0.140 ----- -2.497 -2.112 0.569 RESID 20 (N): -3.516 -0.175 ----- -3.108 -3.213 0.044 RESID 21 (L): -7.575 -0.310 ----- -2.171 -4.135 -0.843 RESID 22 (T): -2.149 ----- ----- ----- -1.937 -0.092 RESID 23 (Y): 4.038 0.151 ----- -2.493 -1.945 0.613 RESID 24 (R): -3.304 -0.055 ----- -2.254 -3.597 -0.580 RESID 25 (T): 3.558 -0.102 ----- -2.616 -3.098 -0.678 RESID 26 (S): 10.594 0.626 ----- -5.335 -1.333 0.582 RESID 27 (P): ----- -0.244 ----- -2.171 ----- ----- RESID 28 (D): -2.829 -0.087 ----- -3.434 -2.000 -0.722 RESID 29 (T): 1.379 -0.220 ----- -2.142 -3.263 0.163 RESID 30 (L): -2.046 -0.156 ----- -2.700 -1.797 -0.040 RESID 31 (R): -0.647 -0.471 ----- -0.692 -2.295 0.527 RESID 32 (R): -1.511 -0.277 ----- -1.751 ----- 0.073 RESID 33 (V): -2.427 -0.073 ----- -1.810 -2.916 0.164 RESID 34 (F): -0.346 -0.418 ----- 0.662 -5.034 0.533 RESID 35 (E): -1.874 0.862 ----- -4.072 -2.589 -0.193 RESID 36 (K): -1.040 -0.116 ----- -2.933 -2.156 -1.382 RESID 37 (Y): -3.184 -0.027 ----- -3.747 -2.307 -0.136 RESID 38 (G): -1.170 ----- ----- -3.661 ----- -0.631 RESID 39 (R): -3.281 -0.140 ----- -0.257 -5.335 -0.187 RESID 40 (V): 8.785 0.201 ----- -1.496 -2.699 0.344 RESID 41 (G): 0.337 ----- ----- -2.728 ----- 0.857 RESID 42 (D): -1.456 -0.189 ----- ----- -3.034 -0.774 RESID 43 (V): -1.702 0.316 ----- ----- -1.744 -0.693 RESID 44 (Y): 1.054 0.242 ----- -3.567 -2.263 0.963 RESID 45 (I): 8.996 0.128 ----- -1.501 -3.432 -0.004 RESID 46 (P): ----- -0.652 ----- -2.570 ----- ----- RESID 47 (R): -0.360 0.248 ----- ----- -0.756 0.184 RESID 48 (D): 2.316 0.018 ----- -4.072 -0.834 0.313 RESID 49 (R): 5.369 -0.474 ----- ----- -3.501 0.055 RESID 50 (Y): 2.384 -0.187 ----- ----- -3.061 0.821 RESID 51 (T): -0.447 -0.239 ----- -1.595 -3.827 1.537 RESID 52 (K): -4.297 -0.619 ----- -0.430 ----- -0.707 RESID 53 (E): 2.085 -0.457 ----- ----- -3.543 0.292 RESID 54 (S): 3.260 -0.573 ----- -0.792 -3.642 0.124 RESID 55 (R): -1.043 -0.033 ----- ----- -2.262 -0.593 RESID 56 (G): ----- ----- ----- -1.493 ----- 0.417 RESID 57 (F): -2.038 0.604 ----- -3.493 -0.930 -0.307 RESID 58 (A): -4.675 0.777 ----- -3.595 2.186 0.712 RESID 59 (F): -2.659 1.082 ----- -2.639 -2.075 0.969 RESID 60 (V): 1.445 -0.029 ----- -3.004 -1.518 1.259 RESID 61 (R): 0.097 -0.137 ----- -2.281 ----- -0.450 RESID 62 (F): -0.032 0.126 ----- -0.181 -2.037 0.617 RESID 63 (H): 0.587 -0.226 ----- ----- -3.110 -0.158 RESID 64 (D): -0.327 0.138 ----- -2.851 -1.023 1.119 RESID 65 (K): 1.632 -0.300 ----- -1.634 -1.976 -0.091 RESID 66 (R): -0.062 -0.404 ----- -2.197 -2.803 -0.258 RESID 67 (D): -0.030 -0.477 ----- -2.872 -2.577 -0.836 RESID 68 (A): -3.500 -0.831 ----- -3.228 -2.898 -1.171 RESID 69 (E): -2.376 -0.229 ----- -2.772 -3.036 -0.340 RESID 70 (D): 1.650 -0.127 ----- ----- -3.014 0.360 RESID 71 (A): 0.186 0.124 ----- -2.773 -1.241 0.630 RESID 72 (M): 0.289 -0.419 ----- -1.516 -2.523 0.092 RESID 73 (D): -2.821 -0.125 ----- -1.808 -2.502 -0.359 RESID 74 (A): 0.374 -0.329 ----- -0.880 -2.808 0.031 RESID 75 (M): -2.520 0.214 ----- -3.699 ----- 0.679 RESID 76 (D): -1.409 -0.086 ----- -0.869 -2.176 0.051 RESID 77 (G): 3.356 ----- ----- -2.880 ----- 0.066 RESID 78 (A): 2.152 0.034 ----- -2.625 -2.046 0.347 RESID 79 (V): 0.968 0.811 ----- ----- -2.019 0.160 RESID 80 (L): 9.332 0.205 ----- -4.485 1.735 0.637 RESID 81 (D): 12.196 -0.602 ----- -3.156 -5.028 1.175 RESID 82 (G): -6.934 ----- ----- -2.306 ----- -0.259 RESID 83 (R): 1.826 -0.115 ----- -5.223 -1.088 -0.725 RESID 84 (E): 1.584 0.008 ----- -3.399 -2.529 0.166 RESID 85 (L): 6.404 0.463 ----- -5.053 -1.794 0.911 RESID 86 (R): 1.124 0.090 ----- -2.221 -4.007 -0.381 RESID 87 (V): 4.074 0.238 ----- -2.374 -3.146 0.596 RESID 88 (Q): 0.070 0.243 ----- -2.891 -0.773 -0.611 RESID 89 (M): 1.881 0.365 ----- ----- -2.386 -0.238 RESID 90 (A): 0.278 0.361 ----- -2.803 -2.258 -0.081 RESID 91 (R): 5.548 0.492 ----- -4.192 0.776 0.392 RESID 92 (Y): 5.280 -0.344 ----- -1.584 -2.802 0.140 RESID 93 (G): 3.701 ----- ----- -3.373 ----- 0.450 RESID 94 (R): -0.043 -0.251 ----- -2.716 ----- -0.381 RESID 97 (D): 3.035 ----- ----- ----- ----- -0.129 RESID 98 (S): 2.444 -0.305 ----- ----- -2.939 0.545 RESID 99 (H): ----- ----- ----- ----- -3.200 -0.528 RESID 100 (H): 2.059 ----- ----- ----- -5.698 -0.623 DATA CS_STAT_INFO N RMS: 3.586 ppm Count: 90 Average Difference: -0.901 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 99 Average Difference: 0.054 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.818 ppm Count: 76 Average Difference: 2.571 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 2.969 ppm Count: 79 Average Difference: 2.609 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 92 Average Difference: -0.075 +/- 0.602 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 115.815 0.425 RESID 2 (S): HA 4.389 4.389 4.727 -0.338 RESID 2 (S): CB 61.141 61.141 64.487 -3.346 RESID 2 (S): H 8.111 8.111 8.421 -0.310 RESID 3 (Y): N 121.776 121.776 118.411 3.365 RESID 3 (Y): HA 4.545 4.545 4.595 -0.050 RESID 3 (Y): CA 55.295 55.295 57.960 -2.665 RESID 3 (Y): CB 36.113 36.113 38.670 -2.557 RESID 3 (Y): H 8.062 8.062 7.884 0.178 RESID 4 (G): N 110.102 110.102 107.076 3.026 RESID 4 (G): CA 42.578 42.578 44.029 -1.451 RESID 4 (G): H 8.221 8.221 7.589 0.632 RESID 5 (R): N 121.307 121.307 120.363 0.944 RESID 5 (R): HA 4.582 4.582 4.745 -0.163 RESID 5 (R): CA 51.020 51.020 54.239 -3.219 RESID 5 (R): CB 27.731 27.731 30.875 -3.144 RESID 5 (R): H 7.967 7.967 8.509 -0.542 RESID 8 (P): HA 4.331 4.331 4.642 -0.311 RESID 8 (P): CA 60.519 60.519 62.882 -2.362 RESID 8 (P): CB 29.290 29.290 33.035 -3.745 RESID 9 (D): N 119.234 119.234 117.236 1.998 RESID 9 (D): HA 4.542 4.542 5.011 -0.469 RESID 9 (D): CB 38.419 38.419 42.642 -4.223 RESID 9 (D): H 8.260 8.260 8.456 -0.196 RESID 10 (V): N 119.005 119.005 117.745 1.260 RESID 10 (V): HA 4.031 4.031 3.888 0.143 RESID 10 (V): CA 60.068 60.068 64.469 -4.402 RESID 10 (V): CB 29.848 29.848 31.611 -1.763 RESID 10 (V): H 7.903 7.903 7.965 -0.062 RESID 11 (E): N 122.556 122.556 121.012 1.544 RESID 11 (E): HA 4.132 4.132 4.188 -0.056 RESID 11 (E): CA 54.758 54.758 58.300 -3.542 RESID 11 (E): CB 27.210 27.210 28.929 -1.719 RESID 11 (E): H 8.304 8.304 8.742 -0.438 RESID 12 (G): N 108.250 108.250 105.112 3.138 RESID 12 (G): CA 42.772 42.772 45.056 -2.284 RESID 12 (G): H 8.187 8.187 7.979 0.208 RESID 13 (M): N 118.678 118.678 120.652 -1.974 RESID 13 (M): HA 4.606 4.606 5.093 -0.487 RESID 13 (M): CB 30.713 30.713 35.721 -5.008 RESID 13 (M): H 7.798 7.798 7.386 0.412 RESID 14 (T): N 116.971 116.971 116.990 -0.019 RESID 14 (T): HA 4.469 4.469 4.751 -0.282 RESID 14 (T): CA 60.072 60.072 60.950 -0.879 RESID 14 (T): CB 67.533 67.533 71.926 -4.393 RESID 14 (T): H 8.693 8.693 8.197 0.496 RESID 15 (S): N 121.549 121.549 113.402 8.147 RESID 15 (S): HA 5.369 5.369 4.539 0.830 RESID 15 (S): CA 55.530 55.530 59.137 -3.607 RESID 15 (S): CB 62.465 62.465 63.549 -1.084 RESID 15 (S): H 8.813 8.813 8.530 0.283 RESID 16 (L): N 122.760 122.760 124.687 -1.927 RESID 16 (L): HA 5.115 5.115 4.490 0.625 RESID 16 (L): CA 50.197 50.197 53.547 -3.350 RESID 16 (L): CB 41.621 41.621 44.793 -3.172 RESID 16 (L): H 9.287 9.287 8.369 0.918 RESID 17 (K): N 123.384 123.384 123.415 -0.031 RESID 17 (K): HA 4.794 4.794 5.253 -0.459 RESID 17 (K): CA 52.581 52.581 54.515 -1.934 RESID 17 (K): CB 32.253 32.253 35.815 -3.562 RESID 17 (K): H 9.240 9.240 8.842 0.398 RESID 18 (V): N 129.496 129.496 125.211 4.285 RESID 18 (V): HA 4.765 4.765 4.732 0.033 RESID 18 (V): CA 58.230 58.230 60.583 -2.353 RESID 18 (V): CB 30.753 30.753 35.819 -5.066 RESID 18 (V): H 9.194 9.194 7.961 1.233 RESID 19 (D): N 126.148 126.148 124.494 1.654 RESID 19 (D): HA 5.298 5.298 5.037 0.261 RESID 19 (D): CA 50.063 50.063 51.916 -1.853 RESID 19 (D): CB 42.733 42.733 44.783 -2.050 RESID 19 (D): H 9.382 9.382 8.859 0.523 RESID 20 (N): N 113.840 113.840 117.620 -3.780 RESID 20 (N): HA 4.458 4.458 4.656 -0.198 RESID 20 (N): CA 51.127 51.127 54.192 -3.065 RESID 20 (N): CB 35.050 35.050 38.259 -3.209 RESID 20 (N): H 8.736 8.736 8.714 0.022 RESID 21 (L): N 115.267 115.267 122.774 -7.507 RESID 21 (L): HA 4.389 4.389 4.734 -0.345 RESID 21 (L): CA 51.169 51.169 53.623 -2.454 RESID 21 (L): CB 41.175 41.175 45.670 -4.495 RESID 21 (L): H 7.661 7.661 8.671 -1.010 RESID 22 (T): N 111.721 111.721 115.854 -4.133 RESID 22 (T): CB 68.066 68.066 69.073 -1.007 RESID 22 (T): H 8.377 8.377 8.644 -0.267 RESID 23 (Y): N 122.454 122.454 117.703 4.751 RESID 23 (Y): HA 4.308 4.308 4.198 0.110 RESID 23 (Y): CA 56.577 56.577 59.373 -2.796 RESID 23 (Y): CB 34.393 34.393 36.236 -1.843 RESID 23 (Y): H 8.601 8.601 7.770 0.831 RESID 24 (R): N 114.958 114.958 118.727 -3.769 RESID 24 (R): HA 4.214 4.214 4.309 -0.095 RESID 24 (R): CA 53.271 53.271 55.788 -2.517 RESID 24 (R): CB 27.388 27.388 30.888 -3.500 RESID 24 (R): H 7.366 7.366 7.979 -0.613 RESID 25 (T): N 119.016 119.016 116.871 2.145 RESID 25 (T): HA 4.037 4.037 4.104 -0.067 RESID 25 (T): CA 62.031 62.031 65.638 -3.607 RESID 25 (T): CB 65.705 65.705 68.593 -2.888 RESID 25 (T): H 7.356 7.356 8.268 -0.912 RESID 26 (S): N 124.554 124.554 113.765 10.789 RESID 26 (S): HA 4.834 4.834 4.232 0.602 RESID 26 (S): CA 52.978 52.978 59.350 -6.372 RESID 26 (S): CB 61.637 61.637 62.573 -0.936 RESID 26 (S): H 8.404 8.404 7.855 0.549 RESID 27 (P): HA 4.041 4.041 4.220 -0.179 RESID 27 (P): CA 63.077 63.077 65.278 -2.201 RESID 28 (D): N 115.821 115.821 117.466 -1.645 RESID 28 (D): HA 4.373 4.373 4.472 -0.099 RESID 28 (D): CA 54.581 54.581 57.898 -3.317 RESID 28 (D): CB 38.215 38.215 40.553 -2.338 RESID 28 (D): H 8.022 8.022 8.651 -0.629 RESID 29 (T): N 118.403 118.403 117.036 1.367 RESID 29 (T): HA 3.898 3.898 4.107 -0.209 RESID 29 (T): CA 63.704 63.704 66.395 -2.691 RESID 29 (T): CB 65.555 65.555 68.697 -3.142 RESID 29 (T): H 7.791 7.791 7.687 0.104 RESID 30 (L): N 119.247 119.247 121.284 -2.037 RESID 30 (L): HA 4.038 4.038 4.173 -0.135 RESID 30 (L): CA 55.100 55.100 57.860 -2.760 RESID 30 (L): CB 39.802 39.802 41.622 -1.820 RESID 30 (L): H 7.607 7.607 7.651 -0.044 RESID 31 (R): N 118.798 118.798 119.328 -0.530 RESID 31 (R): HA 3.640 3.640 4.109 -0.469 RESID 31 (R): CA 58.315 58.315 59.014 -0.699 RESID 31 (R): CB 27.554 27.554 29.869 -2.315 RESID 31 (R): H 8.547 8.547 8.126 0.421 RESID 32 (R): N 116.038 116.038 117.559 -1.521 RESID 32 (R): HA 4.062 4.062 4.340 -0.278 RESID 32 (R): CA 56.686 56.686 58.465 -1.778 RESID 32 (R): H 7.732 7.732 7.738 -0.006 RESID 33 (V): N 115.825 115.825 118.181 -2.356 RESID 33 (V): HA 3.844 3.844 3.929 -0.085 RESID 33 (V): CA 62.730 62.730 64.279 -1.549 RESID 33 (V): CB 29.490 29.490 32.172 -2.683 RESID 33 (V): H 7.837 7.837 7.613 0.224 RESID 34 (F): N 116.175 116.175 116.644 -0.469 RESID 34 (F): HA 4.497 4.497 4.874 -0.377 RESID 34 (F): CA 60.254 60.254 59.355 0.899 RESID 34 (F): CB 36.260 36.260 41.131 -4.871 RESID 34 (F): H 8.194 8.194 7.682 0.512 RESID 35 (E): N 119.377 119.377 121.154 -1.777 RESID 35 (E): HA 5.049 5.049 4.227 0.822 RESID 35 (E): CA 54.911 54.911 59.079 -4.168 RESID 35 (E): CB 26.222 26.222 28.791 -2.569 RESID 35 (E): H 8.669 8.669 8.907 -0.238 RESID 36 (K): N 118.371 118.371 119.522 -1.151 RESID 36 (K): HA 3.872 3.872 3.999 -0.127 RESID 36 (K): CA 55.479 55.479 58.427 -2.948 RESID 36 (K): CB 29.220 29.220 31.392 -2.172 RESID 36 (K): H 6.866 6.866 8.267 -1.401 RESID 37 (Y): N 115.053 115.053 118.122 -3.069 RESID 37 (Y): HA 4.313 4.313 4.344 -0.031 RESID 37 (Y): CA 56.131 56.131 59.744 -3.613 RESID 37 (Y): CB 36.762 36.762 39.063 -2.301 RESID 37 (Y): H 7.637 7.637 7.787 -0.150 RESID 38 (G): N 104.732 104.732 105.828 -1.096 RESID 38 (G): CA 41.693 41.693 45.382 -3.689 RESID 38 (G): H 7.353 7.353 7.988 -0.635 RESID 39 (R): N 115.823 115.823 118.924 -3.101 RESID 39 (R): HA 4.326 4.326 4.444 -0.118 RESID 39 (R): CA 54.564 54.564 55.814 -1.250 RESID 39 (R): CB 27.851 27.851 33.610 -5.759 RESID 39 (R): H 7.975 7.975 8.197 -0.222 RESID 40 (V): N 129.287 129.287 119.588 9.699 RESID 40 (V): HA 3.691 3.691 3.446 0.245 RESID 40 (V): CA 59.277 59.277 61.063 -1.786 RESID 40 (V): CB 30.718 30.718 33.527 -2.809 RESID 40 (V): H 8.826 8.826 8.420 0.406 RESID 41 (G): N 115.247 115.247 115.244 0.003 RESID 41 (G): CA 43.210 43.210 45.998 -2.788 RESID 41 (G): H 9.023 9.023 8.141 0.882 RESID 42 (D): N 117.313 117.313 118.535 -1.222 RESID 42 (D): HA 4.647 4.647 4.830 -0.183 RESID 42 (D): CB 41.581 41.581 45.206 -3.625 RESID 42 (D): H 7.375 7.375 8.079 -0.704 RESID 43 (V): N 121.209 121.209 122.906 -1.697 RESID 43 (V): HA 4.643 4.643 4.333 0.310 RESID 43 (V): CB 32.042 32.042 33.835 -1.793 RESID 43 (V): H 7.799 7.799 8.487 -0.688 RESID 44 (Y): N 127.478 127.478 126.466 1.012 RESID 44 (Y): HA 5.054 5.054 4.811 0.243 RESID 44 (Y): CA 52.893 52.893 56.509 -3.616 RESID 44 (Y): CB 38.774 38.774 41.087 -2.313 RESID 44 (Y): H 9.056 9.056 8.088 0.968 RESID 45 (I): N 128.848 128.848 120.015 8.833 RESID 45 (I): HA 4.397 4.397 4.277 0.120 RESID 45 (I): CA 55.655 55.655 57.161 -1.506 RESID 45 (I): CB 36.370 36.370 39.861 -3.491 RESID 45 (I): H 8.484 8.484 8.497 -0.013 RESID 46 (P): HA 4.059 4.059 4.704 -0.645 RESID 46 (P): CA 59.761 59.761 62.463 -2.702 RESID 47 (R): N 119.796 119.796 120.495 -0.699 RESID 47 (R): HA 4.436 4.436 4.236 0.200 RESID 47 (R): CB 29.974 29.974 31.033 -1.059 RESID 47 (R): H 8.131 8.131 7.893 0.238 RESID 48 (D): N 122.427 122.427 119.562 2.865 RESID 48 (D): HA 4.437 4.437 4.384 0.053 RESID 48 (D): CA 51.648 51.648 54.834 -3.186 RESID 48 (D): CB 40.354 40.354 41.263 -0.909 RESID 48 (D): H 8.511 8.511 8.204 0.307 RESID 49 (R): N 124.150 124.150 117.722 6.428 RESID 49 (R): HA 3.999 3.999 4.444 -0.445 RESID 49 (R): CB 27.658 27.658 31.467 -3.809 RESID 49 (R): H 8.546 8.546 8.551 -0.005 RESID 50 (Y): N 118.236 118.236 115.019 3.217 RESID 50 (Y): HA 4.653 4.653 5.058 -0.405 RESID 50 (Y): CB 35.932 35.932 38.946 -3.014 RESID 50 (Y): H 8.376 8.376 7.713 0.663 RESID 51 (T): N 111.445 111.445 114.550 -3.105 RESID 51 (T): HA 4.306 4.306 4.575 -0.269 RESID 51 (T): CA 59.280 59.280 60.348 -1.068 RESID 51 (T): CB 67.748 67.748 70.522 -2.774 RESID 51 (T): H 8.790 8.790 8.429 0.361 RESID 52 (K): N 115.778 115.778 118.944 -3.166 RESID 52 (K): HA 3.986 3.986 4.613 -0.627 RESID 52 (K): CA 55.190 55.190 55.666 -0.476 RESID 52 (K): H 7.947 7.947 8.523 -0.576 RESID 53 (E): N 118.931 118.931 117.667 1.264 RESID 53 (E): HA 4.322 4.322 4.737 -0.415 RESID 53 (E): CB 28.361 28.361 31.701 -3.340 RESID 53 (E): H 7.881 7.881 7.678 0.203 RESID 54 (S): N 116.268 116.268 113.359 2.909 RESID 54 (S): HA 4.324 4.324 4.820 -0.496 RESID 54 (S): CA 55.543 55.543 55.989 -0.446 RESID 54 (S): CB 61.291 61.291 64.496 -3.205 RESID 54 (S): H 8.472 8.472 8.411 0.061 RESID 55 (R): N 121.084 121.084 120.925 0.159 RESID 55 (R): HA 4.333 4.333 4.388 -0.055 RESID 55 (R): CB 28.239 28.239 30.156 -1.917 RESID 55 (R): H 8.121 8.121 8.590 -0.469 RESID 56 (G): CA 43.195 43.195 44.834 -1.639 RESID 56 (G): H 8.334 8.334 7.982 0.352 RESID 57 (F): N 113.361 113.361 115.213 -1.852 RESID 57 (F): HA 5.663 5.663 5.047 0.616 RESID 57 (F): CA 51.884 51.884 55.337 -3.453 RESID 57 (F): CB 39.460 39.460 40.543 -1.083 RESID 57 (F): H 6.980 6.980 7.295 -0.315 RESID 58 (A): N 118.350 118.350 123.399 -5.049 RESID 58 (A): HA 4.816 4.816 4.072 0.744 RESID 58 (A): CA 47.169 47.169 50.798 -3.629 RESID 58 (A): CB 23.281 23.281 21.116 2.165 RESID 58 (A): H 8.854 8.854 8.132 0.722 RESID 59 (F): N 116.210 116.210 118.962 -2.752 RESID 59 (F): HA 5.791 5.791 4.669 1.122 RESID 59 (F): CA 53.739 53.739 56.624 -2.885 RESID 59 (F): CB 38.926 38.926 41.066 -2.140 RESID 59 (F): H 9.011 9.011 8.009 1.002 RESID 60 (V): N 123.082 123.082 122.091 0.991 RESID 60 (V): HA 4.347 4.347 4.391 -0.044 RESID 60 (V): CA 58.696 58.696 61.947 -3.251 RESID 60 (V): CB 31.593 31.593 32.586 -0.993 RESID 60 (V): H 8.878 8.878 7.616 1.262 RESID 61 (R): N 125.689 125.689 127.149 -1.460 RESID 61 (R): HA 5.232 5.232 5.234 -0.002 RESID 61 (R): CA 52.185 52.185 54.301 -2.116 RESID 61 (R): H 8.649 8.649 8.972 -0.323 RESID 62 (F): N 123.552 123.552 123.588 -0.036 RESID 62 (F): HA 4.829 4.829 4.662 0.167 RESID 62 (F): CA 54.999 54.999 55.575 -0.576 RESID 62 (F): CB 39.483 39.483 41.552 -2.069 RESID 62 (F): H 9.152 9.152 8.501 0.651 RESID 63 (H): N 119.487 119.487 118.081 1.406 RESID 63 (H): HA 4.401 4.401 4.709 -0.308 RESID 63 (H): CB 27.417 27.417 30.501 -3.084 RESID 63 (H): H 7.904 7.904 7.887 0.017 RESID 64 (D): N 119.624 119.624 119.849 -0.225 RESID 64 (D): HA 5.032 5.032 4.903 0.129 RESID 64 (D): CA 50.238 50.238 53.147 -2.909 RESID 64 (D): CB 41.570 41.570 42.268 -0.698 RESID 64 (D): H 9.103 9.103 7.983 1.120 RESID 65 (K): N 127.479 127.479 125.991 1.488 RESID 65 (K): HA 3.860 3.860 4.069 -0.209 RESID 65 (K): CA 57.124 57.124 58.749 -1.625 RESID 65 (K): CB 30.285 30.285 32.309 -2.024 RESID 65 (K): H 8.743 8.743 8.824 -0.081 RESID 66 (R): N 118.795 118.795 119.140 -0.345 RESID 66 (R): HA 4.063 4.063 4.395 -0.332 RESID 66 (R): CA 56.060 56.060 58.578 -2.518 RESID 66 (R): CB 26.773 26.773 29.586 -2.813 RESID 66 (R): H 8.604 8.604 8.935 -0.331 RESID 67 (D): N 119.686 119.686 119.015 0.671 RESID 67 (D): HA 4.202 4.202 4.639 -0.437 RESID 67 (D): CA 54.218 54.218 57.306 -3.088 RESID 67 (D): CB 38.074 38.074 40.540 -2.466 RESID 67 (D): H 7.105 7.105 7.935 -0.830 RESID 68 (A): N 119.709 119.709 123.060 -3.351 RESID 68 (A): HA 2.826 2.826 3.625 -0.799 RESID 68 (A): CA 51.679 51.679 54.846 -3.167 RESID 68 (A): CB 15.590 15.590 18.506 -2.916 RESID 68 (A): H 6.848 6.848 7.956 -1.108 RESID 69 (E): N 117.431 117.431 119.805 -2.374 RESID 69 (E): HA 3.655 3.655 3.879 -0.224 RESID 69 (E): CA 57.169 57.169 59.938 -2.769 RESID 69 (E): CB 26.500 26.500 29.550 -3.050 RESID 69 (E): H 8.008 8.008 8.337 -0.329 RESID 70 (D): N 120.512 120.512 119.148 1.364 RESID 70 (D): HA 4.266 4.266 4.398 -0.132 RESID 70 (D): CB 37.517 37.517 40.447 -2.930 RESID 70 (D): H 8.022 8.022 7.708 0.314 RESID 71 (A): N 122.325 122.325 121.992 0.333 RESID 71 (A): HA 2.785 2.785 2.585 0.200 RESID 71 (A): CA 51.734 51.734 54.421 -2.687 RESID 71 (A): CB 17.148 17.148 18.340 -1.192 RESID 71 (A): H 8.109 8.109 7.342 0.767 RESID 72 (M): N 118.595 118.595 118.454 0.141 RESID 72 (M): HA 3.657 3.657 4.073 -0.416 RESID 72 (M): CA 57.163 57.163 58.681 -1.518 RESID 72 (M): CB 30.248 30.248 32.747 -2.499 RESID 72 (M): H 8.293 8.293 8.114 0.179 RESID 73 (D): N 117.126 117.126 119.942 -2.816 RESID 73 (D): HA 4.324 4.324 4.444 -0.120 RESID 73 (D): CA 54.048 54.048 55.872 -1.824 RESID 73 (D): CB 38.348 38.348 40.842 -2.494 RESID 73 (D): H 7.784 7.784 8.126 -0.342 RESID 74 (A): N 117.971 117.971 117.727 0.244 RESID 74 (A): HA 4.111 4.111 4.444 -0.333 RESID 74 (A): CA 51.374 51.374 52.255 -0.881 RESID 74 (A): CB 17.653 17.653 20.412 -2.759 RESID 74 (A): H 7.366 7.366 7.310 0.056 RESID 75 (M): N 112.248 112.248 114.942 -2.694 RESID 75 (M): HA 4.756 4.756 4.548 0.208 RESID 75 (M): CA 50.696 50.696 54.427 -3.731 RESID 75 (M): H 8.077 8.077 7.399 0.678 RESID 76 (D): N 120.144 120.144 122.041 -1.897 RESID 76 (D): HA 4.413 4.413 4.400 0.013 RESID 76 (D): CA 54.930 54.930 56.082 -1.152 RESID 76 (D): CB 38.580 38.580 40.625 -2.045 RESID 76 (D): H 7.915 7.915 7.966 -0.051 RESID 77 (G): N 117.810 117.810 114.295 3.515 RESID 77 (G): CA 42.848 42.848 45.600 -2.752 RESID 77 (G): H 8.680 8.680 8.528 0.152 RESID 78 (A): N 123.748 123.748 121.889 1.859 RESID 78 (A): HA 4.327 4.327 4.400 -0.073 RESID 78 (A): CA 48.968 48.968 51.230 -2.262 RESID 78 (A): CB 17.479 17.479 19.165 -1.686 RESID 78 (A): H 7.918 7.918 7.690 0.228 RESID 79 (V): N 118.622 118.622 118.114 0.508 RESID 79 (V): HA 4.640 4.640 3.858 0.782 RESID 79 (V): CB 29.622 29.622 31.029 -1.407 RESID 79 (V): H 8.091 8.091 8.054 0.037 RESID 80 (L): N 129.451 129.451 119.455 9.996 RESID 80 (L): HA 4.545 4.545 4.378 0.167 RESID 80 (L): CA 51.948 51.948 56.398 -4.450 RESID 80 (L): CB 42.680 42.680 40.998 1.682 RESID 80 (L): H 8.875 8.875 8.220 0.655 RESID 81 (D): N 129.610 129.610 119.156 10.454 RESID 81 (D): HA 4.233 4.233 4.666 -0.433 RESID 81 (D): CA 52.275 52.275 54.363 -2.088 RESID 81 (D): CB 37.258 37.258 41.627 -4.369 RESID 81 (D): H 9.445 9.445 8.096 1.349 RESID 82 (G): N 100.657 100.657 106.678 -6.021 RESID 82 (G): CA 42.885 42.885 45.278 -2.393 RESID 82 (G): H 8.008 8.008 8.251 -0.243 RESID 83 (R): N 120.179 120.179 118.269 1.910 RESID 83 (R): HA 4.546 4.546 4.637 -0.091 RESID 83 (R): CA 50.948 50.948 56.121 -5.173 RESID 83 (R): CB 30.568 30.568 31.763 -1.195 RESID 83 (R): H 7.499 7.499 8.215 -0.716 RESID 84 (E): N 121.274 121.274 120.308 0.966 RESID 84 (E): HA 4.319 4.319 4.233 0.086 RESID 84 (E): CA 53.017 53.017 56.304 -3.287 RESID 84 (E): CB 27.189 27.189 29.319 -2.130 RESID 84 (E): H 8.369 8.369 8.108 0.261 RESID 85 (L): N 128.104 128.104 123.492 4.612 RESID 85 (L): HA 4.550 4.550 4.169 0.381 RESID 85 (L): CA 51.786 51.786 56.769 -4.983 RESID 85 (L): CB 40.888 40.888 42.794 -1.906 RESID 85 (L): H 9.356 9.356 8.320 1.036 RESID 86 (R): N 121.349 121.349 121.135 0.214 RESID 86 (R): HA 5.154 5.154 5.098 0.056 RESID 86 (R): CA 51.649 51.649 53.790 -2.141 RESID 86 (R): CB 29.575 29.575 33.559 -3.984 RESID 86 (R): H 7.677 7.677 8.365 -0.688 RESID 87 (V): N 126.888 126.888 122.244 4.644 RESID 87 (V): HA 5.141 5.141 4.838 0.303 RESID 87 (V): CA 58.525 58.525 60.556 -2.030 RESID 87 (V): CB 31.933 31.933 34.801 -2.868 RESID 87 (V): H 9.435 9.435 8.750 0.685 RESID 88 (Q): N 122.184 122.184 121.654 0.530 RESID 88 (Q): HA 4.935 4.935 4.712 0.223 RESID 88 (Q): CA 50.990 50.990 54.130 -3.140 RESID 88 (Q): CB 31.360 31.360 31.986 -0.626 RESID 88 (Q): H 8.520 8.520 8.899 -0.379 RESID 89 (M): N 122.187 122.187 120.274 1.913 RESID 89 (M): HA 4.660 4.660 4.309 0.351 RESID 89 (M): CB 29.398 29.398 31.957 -2.559 RESID 89 (M): H 8.699 8.699 8.959 -0.260 RESID 90 (A): N 127.406 127.406 126.563 0.843 RESID 90 (A): HA 4.449 4.449 4.149 0.300 RESID 90 (A): CA 49.582 49.582 52.268 -2.686 RESID 90 (A): CB 17.798 17.798 20.105 -2.307 RESID 90 (A): H 8.592 8.592 8.754 -0.162 RESID 91 (R): N 119.981 119.981 114.236 5.745 RESID 91 (R): HA 4.319 4.319 3.822 0.497 RESID 91 (R): CA 53.218 53.218 57.403 -4.185 RESID 91 (R): CB 28.634 28.634 27.848 0.786 RESID 91 (R): H 8.299 8.299 8.037 0.262 RESID 92 (Y): N 121.757 121.757 116.061 5.696 RESID 92 (Y): HA 4.466 4.466 4.822 -0.356 RESID 92 (Y): CA 55.090 55.090 56.216 -1.126 RESID 92 (Y): CB 36.470 36.470 38.658 -2.188 RESID 92 (Y): H 8.182 8.182 7.913 0.269 RESID 93 (G): N 110.707 110.707 106.410 4.297 RESID 93 (G): CA 42.342 42.342 45.183 -2.841 RESID 93 (G): H 7.969 7.969 7.569 0.400 RESID 94 (R): N 121.504 121.504 118.893 2.611 RESID 94 (R): HA 4.465 4.465 4.814 -0.349 RESID 94 (R): CA 51.049 51.049 53.281 -2.232 RESID 94 (R): H 7.930 7.930 8.504 -0.574 RESID 97 (D): N 120.004 120.004 115.106 4.898 RESID 97 (D): H 8.289 8.289 8.581 -0.292 RESID 98 (S): N 115.594 115.594 111.291 4.303 RESID 98 (S): HA 4.348 4.348 4.566 -0.218 RESID 98 (S): CB 61.181 61.181 64.573 -3.392 RESID 98 (S): H 8.128 8.128 7.988 0.140 RESID 99 (H): CB 27.069 27.069 30.239 -3.170 RESID 99 (H): H 8.290 8.290 8.108 0.182 RESID 100 (H): N 120.371 120.371 113.091 7.280 RESID 100 (H): CB 27.050 27.050 30.572 -3.522 RESID 100 (H): H 7.251 7.251 7.657 -0.406 N HA C CA CB H RESID 3 (Y): 3.365 -0.050 ----- -2.665 -2.557 0.178 RESID 4 (G): 3.026 ----- ----- -1.451 ----- 0.632 RESID 5 (R): 0.944 -0.163 ----- -3.219 -3.144 -0.542 RESID 8 (P): ----- -0.311 ----- -2.362 -3.745 ----- RESID 9 (D): 1.998 -0.469 ----- ----- -4.223 -0.196 RESID 10 (V): 1.260 0.143 ----- -4.402 -1.763 -0.062 RESID 11 (E): 1.544 -0.056 ----- -3.542 -1.719 -0.438 RESID 12 (G): 3.138 ----- ----- -2.284 ----- 0.208 RESID 13 (M): -1.974 -0.487 ----- ----- -5.008 0.412 RESID 14 (T): -0.019 -0.282 ----- -0.879 -4.393 0.496 RESID 15 (S): 8.147 0.830 ----- -3.607 -1.084 0.283 RESID 16 (L): -1.927 0.625 ----- -3.350 -3.172 0.918 RESID 17 (K): -0.031 -0.459 ----- -1.934 -3.562 0.398 RESID 18 (V): 4.285 0.033 ----- -2.353 -5.066 1.233 RESID 19 (D): 1.654 0.261 ----- -1.853 -2.050 0.523 RESID 20 (N): -3.780 -0.198 ----- -3.065 -3.209 0.022 RESID 21 (L): -7.507 -0.345 ----- -2.454 -4.495 -1.010 RESID 22 (T): -4.133 ----- ----- ----- -1.007 -0.267 RESID 23 (Y): 4.751 0.110 ----- -2.796 -1.843 0.831 RESID 24 (R): -3.769 -0.095 ----- -2.517 -3.500 -0.613 RESID 25 (T): 2.145 -0.067 ----- -3.607 -2.888 -0.912 RESID 26 (S): 10.789 0.602 ----- -6.372 -0.936 0.549 RESID 27 (P): ----- -0.179 ----- -2.201 ----- ----- RESID 28 (D): -1.645 -0.099 ----- -3.317 -2.338 -0.629 RESID 29 (T): 1.367 -0.209 ----- -2.691 -3.142 0.104 RESID 30 (L): -2.037 -0.135 ----- -2.760 -1.820 -0.044 RESID 31 (R): -0.530 -0.469 ----- -0.699 -2.315 0.421 RESID 32 (R): -1.521 -0.278 ----- -1.778 ----- -0.006 RESID 33 (V): -2.356 -0.085 ----- -1.549 -2.683 0.224 RESID 34 (F): -0.469 -0.377 ----- 0.899 -4.871 0.512 RESID 35 (E): -1.777 0.822 ----- -4.168 -2.569 -0.238 RESID 36 (K): -1.151 -0.127 ----- -2.948 -2.172 -1.401 RESID 37 (Y): -3.069 -0.031 ----- -3.613 -2.301 -0.150 RESID 38 (G): -1.096 ----- ----- -3.689 ----- -0.635 RESID 39 (R): -3.101 -0.118 ----- -1.250 -5.759 -0.222 RESID 40 (V): 9.699 0.245 ----- -1.786 -2.809 0.406 RESID 41 (G): 0.003 ----- ----- -2.788 ----- 0.882 RESID 42 (D): -1.222 -0.183 ----- ----- -3.625 -0.704 RESID 43 (V): -1.697 0.310 ----- ----- -1.793 -0.688 RESID 44 (Y): 1.012 0.243 ----- -3.616 -2.313 0.968 RESID 45 (I): 8.833 0.120 ----- -1.506 -3.491 -0.013 RESID 46 (P): ----- -0.645 ----- -2.702 ----- ----- RESID 47 (R): -0.699 0.200 ----- ----- -1.059 0.238 RESID 48 (D): 2.865 0.053 ----- -3.186 -0.909 0.307 RESID 49 (R): 6.428 -0.445 ----- ----- -3.809 -0.005 RESID 50 (Y): 3.217 -0.405 ----- ----- -3.014 0.663 RESID 51 (T): -3.105 -0.269 ----- -1.068 -2.774 0.361 RESID 52 (K): -3.166 -0.627 ----- -0.476 ----- -0.576 RESID 53 (E): 1.264 -0.415 ----- ----- -3.340 0.203 RESID 54 (S): 2.909 -0.496 ----- -0.446 -3.205 0.061 RESID 55 (R): 0.159 -0.055 ----- ----- -1.917 -0.469 RESID 56 (G): ----- ----- ----- -1.639 ----- 0.352 RESID 57 (F): -1.852 0.616 ----- -3.453 -1.083 -0.315 RESID 58 (A): -5.049 0.744 ----- -3.629 2.165 0.722 RESID 59 (F): -2.752 1.122 ----- -2.885 -2.140 1.002 RESID 60 (V): 0.991 -0.044 ----- -3.251 -0.993 1.262 RESID 61 (R): -1.460 -0.002 ----- -2.116 ----- -0.323 RESID 62 (F): -0.036 0.167 ----- -0.576 -2.069 0.651 RESID 63 (H): 1.406 -0.308 ----- ----- -3.084 0.017 RESID 64 (D): -0.225 0.129 ----- -2.909 -0.698 1.120 RESID 65 (K): 1.488 -0.209 ----- -1.625 -2.024 -0.081 RESID 66 (R): -0.345 -0.332 ----- -2.518 -2.813 -0.331 RESID 67 (D): 0.671 -0.437 ----- -3.088 -2.466 -0.830 RESID 68 (A): -3.351 -0.799 ----- -3.167 -2.916 -1.108 RESID 69 (E): -2.374 -0.224 ----- -2.769 -3.050 -0.329 RESID 70 (D): 1.364 -0.132 ----- ----- -2.930 0.314 RESID 71 (A): 0.333 0.200 ----- -2.687 -1.192 0.767 RESID 72 (M): 0.141 -0.416 ----- -1.518 -2.499 0.179 RESID 73 (D): -2.816 -0.120 ----- -1.824 -2.494 -0.342 RESID 74 (A): 0.244 -0.333 ----- -0.881 -2.759 0.056 RESID 75 (M): -2.694 0.208 ----- -3.731 ----- 0.678 RESID 76 (D): -1.897 0.013 ----- -1.152 -2.045 -0.051 RESID 77 (G): 3.515 ----- ----- -2.752 ----- 0.152 RESID 78 (A): 1.859 -0.073 ----- -2.262 -1.686 0.228 RESID 79 (V): 0.508 0.782 ----- ----- -1.407 0.037 RESID 80 (L): 9.996 0.167 ----- -4.450 1.682 0.655 RESID 81 (D): 10.454 -0.433 ----- -2.088 -4.369 1.349 RESID 82 (G): -6.021 ----- ----- -2.393 ----- -0.243 RESID 83 (R): 1.910 -0.091 ----- -5.173 -1.195 -0.716 RESID 84 (E): 0.966 0.086 ----- -3.287 -2.130 0.261 RESID 85 (L): 4.612 0.381 ----- -4.983 -1.906 1.036 RESID 86 (R): 0.214 0.056 ----- -2.141 -3.984 -0.688 RESID 87 (V): 4.644 0.303 ----- -2.030 -2.868 0.685 RESID 88 (Q): 0.530 0.223 ----- -3.140 -0.626 -0.379 RESID 89 (M): 1.913 0.351 ----- ----- -2.559 -0.260 RESID 90 (A): 0.843 0.300 ----- -2.686 -2.307 -0.162 RESID 91 (R): 5.745 0.497 ----- -4.185 0.786 0.262 RESID 92 (Y): 5.696 -0.356 ----- -1.126 -2.188 0.269 RESID 93 (G): 4.297 ----- ----- -2.841 ----- 0.400 RESID 94 (R): 2.611 -0.349 ----- -2.232 ----- -0.574 RESID 97 (D): 4.898 ----- ----- ----- ----- -0.292 RESID 98 (S): 4.303 -0.218 ----- ----- -3.392 0.140 RESID 99 (H): ----- ----- ----- ----- -3.170 0.182 RESID 100 (H): 7.280 ----- ----- ----- -3.522 -0.406 DATA CS_STAT_INFO N RMS: 3.758 ppm Count: 90 Average Difference: -0.956 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 99 Average Difference: 0.046 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.828 ppm Count: 76 Average Difference: 2.569 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 2.830 ppm Count: 79 Average Difference: 2.490 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 92 Average Difference: -0.079 +/- 0.568 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 115.503 0.737 RESID 2 (S): HA 4.389 4.389 5.044 -0.655 RESID 2 (S): CB 61.141 61.141 64.626 -3.485 RESID 2 (S): H 8.111 8.111 8.787 -0.676 RESID 3 (Y): N 121.776 121.776 116.435 5.341 RESID 3 (Y): HA 4.545 4.545 5.223 -0.678 RESID 3 (Y): CA 55.295 55.295 57.101 -1.806 RESID 3 (Y): CB 36.113 36.113 40.121 -4.008 RESID 3 (Y): H 8.062 8.062 8.550 -0.488 RESID 4 (G): N 110.102 110.102 108.719 1.383 RESID 4 (G): CA 42.578 42.578 45.005 -2.427 RESID 4 (G): H 8.221 8.221 8.689 -0.468 RESID 5 (R): N 121.307 121.307 120.566 0.741 RESID 5 (R): HA 4.582 4.582 4.708 -0.126 RESID 5 (R): CA 51.020 51.020 54.062 -3.042 RESID 5 (R): CB 27.731 27.731 31.578 -3.847 RESID 5 (R): H 7.967 7.967 8.022 -0.055 RESID 8 (P): HA 4.331 4.331 4.567 -0.236 RESID 8 (P): CA 60.519 60.519 62.872 -2.353 RESID 8 (P): CB 29.290 29.290 33.121 -3.831 RESID 9 (D): N 119.234 119.234 116.611 2.623 RESID 9 (D): HA 4.542 4.542 4.656 -0.114 RESID 9 (D): CB 38.419 38.419 42.497 -4.078 RESID 9 (D): H 8.260 8.260 8.343 -0.083 RESID 10 (V): N 119.005 119.005 114.753 4.252 RESID 10 (V): HA 4.031 4.031 3.676 0.355 RESID 10 (V): CA 60.068 60.068 63.215 -3.147 RESID 10 (V): CB 29.848 29.848 30.457 -0.609 RESID 10 (V): H 7.903 7.903 7.904 -0.001 RESID 11 (E): N 122.556 122.556 119.534 3.022 RESID 11 (E): HA 4.132 4.132 4.184 -0.052 RESID 11 (E): CA 54.758 54.758 57.084 -2.326 RESID 11 (E): CB 27.210 27.210 29.116 -1.906 RESID 11 (E): H 8.304 8.304 8.555 -0.251 RESID 12 (G): N 108.250 108.250 106.709 1.541 RESID 12 (G): CA 42.772 42.772 45.025 -2.253 RESID 12 (G): H 8.187 8.187 8.002 0.185 RESID 13 (M): N 118.678 118.678 118.444 0.234 RESID 13 (M): HA 4.606 4.606 4.845 -0.239 RESID 13 (M): CB 30.713 30.713 36.140 -5.427 RESID 13 (M): H 7.798 7.798 7.456 0.342 RESID 14 (T): N 116.971 116.971 115.274 1.697 RESID 14 (T): HA 4.469 4.469 4.634 -0.165 RESID 14 (T): CA 60.072 60.072 62.673 -2.601 RESID 14 (T): CB 67.533 67.533 71.295 -3.762 RESID 14 (T): H 8.693 8.693 9.119 -0.426 RESID 15 (S): N 121.549 121.549 119.614 1.935 RESID 15 (S): HA 5.369 5.369 5.041 0.328 RESID 15 (S): CA 55.530 55.530 59.660 -4.130 RESID 15 (S): CB 62.465 62.465 64.222 -1.757 RESID 15 (S): H 8.813 8.813 8.043 0.770 RESID 16 (L): N 122.760 122.760 125.223 -2.463 RESID 16 (L): HA 5.115 5.115 4.459 0.656 RESID 16 (L): CA 50.197 50.197 53.981 -3.784 RESID 16 (L): CB 41.621 41.621 44.519 -2.898 RESID 16 (L): H 9.287 9.287 8.257 1.030 RESID 17 (K): N 123.384 123.384 123.161 0.223 RESID 17 (K): HA 4.794 4.794 5.238 -0.444 RESID 17 (K): CA 52.581 52.581 54.530 -1.949 RESID 17 (K): CB 32.253 32.253 35.898 -3.644 RESID 17 (K): H 9.240 9.240 8.830 0.410 RESID 18 (V): N 129.496 129.496 124.951 4.545 RESID 18 (V): HA 4.765 4.765 4.739 0.026 RESID 18 (V): CA 58.230 58.230 60.594 -2.364 RESID 18 (V): CB 30.753 30.753 35.822 -5.069 RESID 18 (V): H 9.194 9.194 7.951 1.243 RESID 19 (D): N 126.148 126.148 124.654 1.494 RESID 19 (D): HA 5.298 5.298 5.010 0.288 RESID 19 (D): CA 50.063 50.063 52.415 -2.352 RESID 19 (D): CB 42.733 42.733 44.782 -2.049 RESID 19 (D): H 9.382 9.382 8.887 0.495 RESID 20 (N): N 113.840 113.840 117.514 -3.674 RESID 20 (N): HA 4.458 4.458 4.670 -0.212 RESID 20 (N): CA 51.127 51.127 54.168 -3.041 RESID 20 (N): CB 35.050 35.050 38.022 -2.972 RESID 20 (N): H 8.736 8.736 8.564 0.172 RESID 21 (L): N 115.267 115.267 122.650 -7.383 RESID 21 (L): HA 4.389 4.389 4.704 -0.315 RESID 21 (L): CA 51.169 51.169 53.513 -2.344 RESID 21 (L): CB 41.175 41.175 45.679 -4.504 RESID 21 (L): H 7.661 7.661 8.725 -1.064 RESID 22 (T): N 111.721 111.721 113.409 -1.688 RESID 22 (T): CB 68.066 68.066 70.070 -2.004 RESID 22 (T): H 8.377 8.377 8.337 0.040 RESID 23 (Y): N 122.454 122.454 118.382 4.072 RESID 23 (Y): HA 4.308 4.308 4.202 0.106 RESID 23 (Y): CA 56.577 56.577 59.008 -2.431 RESID 23 (Y): CB 34.393 34.393 35.851 -1.458 RESID 23 (Y): H 8.601 8.601 7.911 0.690 RESID 24 (R): N 114.958 114.958 118.810 -3.852 RESID 24 (R): HA 4.214 4.214 4.298 -0.084 RESID 24 (R): CA 53.271 53.271 55.268 -1.997 RESID 24 (R): CB 27.388 27.388 30.916 -3.529 RESID 24 (R): H 7.366 7.366 7.976 -0.610 RESID 25 (T): N 119.016 119.016 115.384 3.632 RESID 25 (T): HA 4.037 4.037 4.104 -0.067 RESID 25 (T): CA 62.031 62.031 64.579 -2.548 RESID 25 (T): CB 65.705 65.705 68.796 -3.091 RESID 25 (T): H 7.356 7.356 8.048 -0.692 RESID 26 (S): N 124.554 124.554 114.230 10.324 RESID 26 (S): HA 4.834 4.834 4.210 0.624 RESID 26 (S): CA 52.978 52.978 58.283 -5.305 RESID 26 (S): CB 61.637 61.637 62.981 -1.344 RESID 26 (S): H 8.404 8.404 7.822 0.582 RESID 27 (P): HA 4.041 4.041 4.286 -0.245 RESID 27 (P): CA 63.077 63.077 65.467 -2.390 RESID 28 (D): N 115.821 115.821 117.537 -1.716 RESID 28 (D): HA 4.373 4.373 4.459 -0.086 RESID 28 (D): CA 54.581 54.581 57.770 -3.189 RESID 28 (D): CB 38.215 38.215 40.715 -2.500 RESID 28 (D): H 8.022 8.022 8.610 -0.588 RESID 29 (T): N 118.403 118.403 116.301 2.102 RESID 29 (T): HA 3.898 3.898 4.052 -0.154 RESID 29 (T): CA 63.704 63.704 66.200 -2.496 RESID 29 (T): CB 65.555 65.555 68.811 -3.256 RESID 29 (T): H 7.791 7.791 7.576 0.215 RESID 30 (L): N 119.247 119.247 121.472 -2.225 RESID 30 (L): HA 4.038 4.038 4.182 -0.144 RESID 30 (L): CA 55.100 55.100 57.893 -2.793 RESID 30 (L): CB 39.802 39.802 41.606 -1.804 RESID 30 (L): H 7.607 7.607 7.654 -0.047 RESID 31 (R): N 118.798 118.798 119.436 -0.638 RESID 31 (R): HA 3.640 3.640 4.102 -0.462 RESID 31 (R): CA 58.315 58.315 59.059 -0.744 RESID 31 (R): CB 27.554 27.554 29.844 -2.290 RESID 31 (R): H 8.547 8.547 8.138 0.409 RESID 32 (R): N 116.038 116.038 117.816 -1.778 RESID 32 (R): HA 4.062 4.062 4.326 -0.264 RESID 32 (R): CA 56.686 56.686 58.616 -1.930 RESID 32 (R): H 7.732 7.732 7.719 0.013 RESID 33 (V): N 115.825 115.825 118.685 -2.860 RESID 33 (V): HA 3.844 3.844 3.877 -0.033 RESID 33 (V): CA 62.730 62.730 64.888 -2.158 RESID 33 (V): CB 29.490 29.490 32.220 -2.730 RESID 33 (V): H 7.837 7.837 7.867 -0.030 RESID 34 (F): N 116.175 116.175 116.229 -0.054 RESID 34 (F): HA 4.497 4.497 4.891 -0.394 RESID 34 (F): CA 60.254 60.254 59.576 0.678 RESID 34 (F): CB 36.260 36.260 41.158 -4.898 RESID 34 (F): H 8.194 8.194 7.710 0.484 RESID 35 (E): N 119.377 119.377 121.098 -1.721 RESID 35 (E): HA 5.049 5.049 4.214 0.835 RESID 35 (E): CA 54.911 54.911 59.032 -4.121 RESID 35 (E): CB 26.222 26.222 28.835 -2.613 RESID 35 (E): H 8.669 8.669 8.886 -0.217 RESID 36 (K): N 118.371 118.371 118.278 0.093 RESID 36 (K): HA 3.872 3.872 4.036 -0.164 RESID 36 (K): CA 55.479 55.479 58.312 -2.833 RESID 36 (K): CB 29.220 29.220 31.478 -2.258 RESID 36 (K): H 6.866 6.866 8.017 -1.151 RESID 37 (Y): N 115.053 115.053 118.134 -3.081 RESID 37 (Y): HA 4.313 4.313 4.343 -0.030 RESID 37 (Y): CA 56.131 56.131 59.772 -3.640 RESID 37 (Y): CB 36.762 36.762 39.068 -2.306 RESID 37 (Y): H 7.637 7.637 7.761 -0.124 RESID 38 (G): N 104.732 104.732 105.785 -1.053 RESID 38 (G): CA 41.693 41.693 45.327 -3.634 RESID 38 (G): H 7.353 7.353 7.962 -0.609 RESID 39 (R): N 115.823 115.823 119.115 -3.292 RESID 39 (R): HA 4.326 4.326 4.465 -0.139 RESID 39 (R): CA 54.564 54.564 55.161 -0.597 RESID 39 (R): CB 27.851 27.851 32.977 -5.126 RESID 39 (R): H 7.975 7.975 8.122 -0.147 RESID 40 (V): N 129.287 129.287 119.934 9.353 RESID 40 (V): HA 3.691 3.691 3.444 0.247 RESID 40 (V): CA 59.277 59.277 60.999 -1.722 RESID 40 (V): CB 30.718 30.718 33.594 -2.876 RESID 40 (V): H 8.826 8.826 8.383 0.443 RESID 41 (G): N 115.247 115.247 115.233 0.014 RESID 41 (G): CA 43.210 43.210 46.199 -2.989 RESID 41 (G): H 9.023 9.023 8.042 0.981 RESID 42 (D): N 117.313 117.313 118.518 -1.205 RESID 42 (D): HA 4.647 4.647 4.860 -0.213 RESID 42 (D): CB 41.581 41.581 44.810 -3.229 RESID 42 (D): H 7.375 7.375 8.029 -0.654 RESID 43 (V): N 121.209 121.209 123.056 -1.847 RESID 43 (V): HA 4.643 4.643 4.342 0.301 RESID 43 (V): CB 32.042 32.042 33.860 -1.818 RESID 43 (V): H 7.799 7.799 8.493 -0.694 RESID 44 (Y): N 127.478 127.478 126.373 1.105 RESID 44 (Y): HA 5.054 5.054 4.798 0.256 RESID 44 (Y): CA 52.893 52.893 56.490 -3.597 RESID 44 (Y): CB 38.774 38.774 40.922 -2.148 RESID 44 (Y): H 9.056 9.056 8.087 0.969 RESID 45 (I): N 128.848 128.848 119.846 9.002 RESID 45 (I): HA 4.397 4.397 4.266 0.131 RESID 45 (I): CA 55.655 55.655 57.160 -1.505 RESID 45 (I): CB 36.370 36.370 39.845 -3.475 RESID 45 (I): H 8.484 8.484 8.479 0.005 RESID 46 (P): HA 4.059 4.059 4.780 -0.721 RESID 46 (P): CA 59.761 59.761 62.561 -2.800 RESID 47 (R): N 119.796 119.796 119.999 -0.203 RESID 47 (R): HA 4.436 4.436 4.145 0.291 RESID 47 (R): CB 29.974 29.974 30.656 -0.682 RESID 47 (R): H 8.131 8.131 7.945 0.186 RESID 48 (D): N 122.427 122.427 118.932 3.495 RESID 48 (D): HA 4.437 4.437 4.426 0.011 RESID 48 (D): CA 51.648 51.648 54.952 -3.304 RESID 48 (D): CB 40.354 40.354 41.377 -1.023 RESID 48 (D): H 8.511 8.511 8.264 0.247 RESID 49 (R): N 124.150 124.150 119.036 5.114 RESID 49 (R): HA 3.999 3.999 4.442 -0.443 RESID 49 (R): CB 27.658 27.658 31.524 -3.866 RESID 49 (R): H 8.546 8.546 8.564 -0.018 RESID 50 (Y): N 118.236 118.236 115.188 3.048 RESID 50 (Y): HA 4.653 4.653 5.039 -0.386 RESID 50 (Y): CB 35.932 35.932 39.350 -3.418 RESID 50 (Y): H 8.376 8.376 7.671 0.705 RESID 51 (T): N 111.445 111.445 115.217 -3.772 RESID 51 (T): HA 4.306 4.306 4.608 -0.302 RESID 51 (T): CA 59.280 59.280 60.604 -1.324 RESID 51 (T): CB 67.748 67.748 71.134 -3.386 RESID 51 (T): H 8.790 8.790 8.361 0.429 RESID 52 (K): N 115.778 115.778 119.752 -3.974 RESID 52 (K): HA 3.986 3.986 4.617 -0.631 RESID 52 (K): CA 55.190 55.190 55.801 -0.612 RESID 52 (K): H 7.947 7.947 8.475 -0.528 RESID 53 (E): N 118.931 118.931 117.433 1.498 RESID 53 (E): HA 4.322 4.322 4.775 -0.453 RESID 53 (E): CB 28.361 28.361 32.145 -3.784 RESID 53 (E): H 7.881 7.881 8.326 -0.445 RESID 54 (S): N 116.268 116.268 112.897 3.371 RESID 54 (S): HA 4.324 4.324 4.681 -0.357 RESID 54 (S): CA 55.543 55.543 56.611 -1.067 RESID 54 (S): CB 61.291 61.291 64.300 -3.009 RESID 54 (S): H 8.472 8.472 8.237 0.235 RESID 55 (R): N 121.084 121.084 122.257 -1.173 RESID 55 (R): HA 4.333 4.333 4.450 -0.117 RESID 55 (R): CB 28.239 28.239 30.709 -2.470 RESID 55 (R): H 8.121 8.121 8.740 -0.619 RESID 56 (G): CA 43.195 43.195 44.871 -1.676 RESID 56 (G): H 8.334 8.334 7.944 0.390 RESID 57 (F): N 113.361 113.361 115.249 -1.888 RESID 57 (F): HA 5.663 5.663 5.061 0.602 RESID 57 (F): CA 51.884 51.884 55.376 -3.492 RESID 57 (F): CB 39.460 39.460 40.422 -0.962 RESID 57 (F): H 6.980 6.980 7.314 -0.334 RESID 58 (A): N 118.350 118.350 123.516 -5.166 RESID 58 (A): HA 4.816 4.816 4.030 0.786 RESID 58 (A): CA 47.169 47.169 50.751 -3.582 RESID 58 (A): CB 23.281 23.281 21.122 2.159 RESID 58 (A): H 8.854 8.854 8.123 0.731 RESID 59 (F): N 116.210 116.210 118.897 -2.687 RESID 59 (F): HA 5.791 5.791 4.647 1.144 RESID 59 (F): CA 53.739 53.739 56.777 -3.038 RESID 59 (F): CB 38.926 38.926 41.235 -2.309 RESID 59 (F): H 9.011 9.011 7.924 1.087 RESID 60 (V): N 123.082 123.082 121.017 2.065 RESID 60 (V): HA 4.347 4.347 4.430 -0.083 RESID 60 (V): CA 58.696 58.696 61.701 -3.005 RESID 60 (V): CB 31.593 31.593 32.833 -1.240 RESID 60 (V): H 8.878 8.878 7.580 1.298 RESID 61 (R): N 125.689 125.689 126.909 -1.220 RESID 61 (R): HA 5.232 5.232 5.283 -0.051 RESID 61 (R): CA 52.185 52.185 54.180 -1.995 RESID 61 (R): H 8.649 8.649 9.025 -0.376 RESID 62 (F): N 123.552 123.552 124.136 -0.584 RESID 62 (F): HA 4.829 4.829 4.730 0.099 RESID 62 (F): CA 54.999 54.999 55.316 -0.317 RESID 62 (F): CB 39.483 39.483 41.354 -1.871 RESID 62 (F): H 9.152 9.152 8.573 0.579 RESID 63 (H): N 119.487 119.487 119.665 -0.178 RESID 63 (H): HA 4.401 4.401 4.599 -0.198 RESID 63 (H): CB 27.417 27.417 30.182 -2.765 RESID 63 (H): H 7.904 7.904 8.155 -0.251 RESID 64 (D): N 119.624 119.624 119.726 -0.102 RESID 64 (D): HA 5.032 5.032 4.904 0.128 RESID 64 (D): CA 50.238 50.238 53.235 -2.997 RESID 64 (D): CB 41.570 41.570 42.689 -1.119 RESID 64 (D): H 9.103 9.103 7.911 1.192 RESID 65 (K): N 127.479 127.479 125.759 1.720 RESID 65 (K): HA 3.860 3.860 4.156 -0.296 RESID 65 (K): CA 57.124 57.124 58.783 -1.659 RESID 65 (K): CB 30.285 30.285 32.267 -1.982 RESID 65 (K): H 8.743 8.743 8.832 -0.089 RESID 66 (R): N 118.795 118.795 119.094 -0.299 RESID 66 (R): HA 4.063 4.063 4.461 -0.398 RESID 66 (R): CA 56.060 56.060 58.182 -2.122 RESID 66 (R): CB 26.773 26.773 29.546 -2.773 RESID 66 (R): H 8.604 8.604 8.929 -0.325 RESID 67 (D): N 119.686 119.686 119.257 0.429 RESID 67 (D): HA 4.202 4.202 4.631 -0.429 RESID 67 (D): CA 54.218 54.218 57.307 -3.089 RESID 67 (D): CB 38.074 38.074 40.525 -2.451 RESID 67 (D): H 7.105 7.105 7.937 -0.832 RESID 68 (A): N 119.709 119.709 122.931 -3.222 RESID 68 (A): HA 2.826 2.826 3.691 -0.865 RESID 68 (A): CA 51.679 51.679 54.821 -3.142 RESID 68 (A): CB 15.590 15.590 18.518 -2.928 RESID 68 (A): H 6.848 6.848 7.952 -1.104 RESID 69 (E): N 117.431 117.431 119.956 -2.525 RESID 69 (E): HA 3.655 3.655 3.876 -0.221 RESID 69 (E): CA 57.169 57.169 59.955 -2.786 RESID 69 (E): CB 26.500 26.500 29.511 -3.011 RESID 69 (E): H 8.008 8.008 8.214 -0.206 RESID 70 (D): N 120.512 120.512 118.707 1.805 RESID 70 (D): HA 4.266 4.266 4.398 -0.132 RESID 70 (D): CB 37.517 37.517 40.531 -3.014 RESID 70 (D): H 8.022 8.022 7.645 0.377 RESID 71 (A): N 122.325 122.325 121.877 0.448 RESID 71 (A): HA 2.785 2.785 2.571 0.214 RESID 71 (A): CA 51.734 51.734 54.406 -2.672 RESID 71 (A): CB 17.148 17.148 18.406 -1.258 RESID 71 (A): H 8.109 8.109 7.358 0.751 RESID 72 (M): N 118.595 118.595 118.488 0.107 RESID 72 (M): HA 3.657 3.657 4.072 -0.415 RESID 72 (M): CA 57.163 57.163 58.721 -1.558 RESID 72 (M): CB 30.248 30.248 32.766 -2.518 RESID 72 (M): H 8.293 8.293 8.148 0.145 RESID 73 (D): N 117.126 117.126 119.881 -2.755 RESID 73 (D): HA 4.324 4.324 4.435 -0.111 RESID 73 (D): CA 54.048 54.048 55.793 -1.745 RESID 73 (D): CB 38.348 38.348 40.788 -2.439 RESID 73 (D): H 7.784 7.784 8.089 -0.305 RESID 74 (A): N 117.971 117.971 117.546 0.425 RESID 74 (A): HA 4.111 4.111 4.438 -0.327 RESID 74 (A): CA 51.374 51.374 52.232 -0.858 RESID 74 (A): CB 17.653 17.653 20.485 -2.833 RESID 74 (A): H 7.366 7.366 7.352 0.014 RESID 75 (M): N 112.248 112.248 114.911 -2.663 RESID 75 (M): HA 4.756 4.756 4.542 0.214 RESID 75 (M): CA 50.696 50.696 54.410 -3.714 RESID 75 (M): H 8.077 8.077 7.432 0.645 RESID 76 (D): N 120.144 120.144 121.668 -1.524 RESID 76 (D): HA 4.413 4.413 4.431 -0.018 RESID 76 (D): CA 54.930 54.930 55.989 -1.059 RESID 76 (D): CB 38.580 38.580 40.931 -2.351 RESID 76 (D): H 7.915 7.915 7.939 -0.024 RESID 77 (G): N 117.810 117.810 114.470 3.340 RESID 77 (G): CA 42.848 42.848 45.797 -2.949 RESID 77 (G): H 8.680 8.680 8.678 0.002 RESID 78 (A): N 123.748 123.748 121.701 2.047 RESID 78 (A): HA 4.327 4.327 4.278 0.049 RESID 78 (A): CA 48.968 48.968 51.514 -2.546 RESID 78 (A): CB 17.479 17.479 19.434 -1.955 RESID 78 (A): H 7.918 7.918 7.558 0.360 RESID 79 (V): N 118.622 118.622 117.880 0.742 RESID 79 (V): HA 4.640 4.640 3.852 0.788 RESID 79 (V): CB 29.622 29.622 31.570 -1.948 RESID 79 (V): H 8.091 8.091 7.868 0.223 RESID 80 (L): N 129.451 129.451 124.424 5.027 RESID 80 (L): HA 4.545 4.545 4.194 0.351 RESID 80 (L): CA 51.948 51.948 56.820 -4.872 RESID 80 (L): CB 42.680 42.680 41.898 0.783 RESID 80 (L): H 8.875 8.875 8.473 0.402 RESID 81 (D): N 129.610 129.610 116.838 12.772 RESID 81 (D): HA 4.233 4.233 4.779 -0.546 RESID 81 (D): CA 52.275 52.275 53.866 -1.591 RESID 81 (D): CB 37.258 37.258 42.315 -5.057 RESID 81 (D): H 9.445 9.445 7.955 1.490 RESID 82 (G): N 100.657 100.657 107.528 -6.871 RESID 82 (G): CA 42.885 42.885 45.104 -2.219 RESID 82 (G): H 8.008 8.008 8.253 -0.245 RESID 83 (R): N 120.179 120.179 118.608 1.571 RESID 83 (R): HA 4.546 4.546 4.461 0.085 RESID 83 (R): CA 50.948 50.948 55.678 -4.730 RESID 83 (R): CB 30.568 30.568 31.451 -0.883 RESID 83 (R): H 7.499 7.499 7.931 -0.432 RESID 84 (E): N 121.274 121.274 119.279 1.995 RESID 84 (E): HA 4.319 4.319 4.312 0.007 RESID 84 (E): CA 53.017 53.017 56.240 -3.223 RESID 84 (E): CB 27.189 27.189 30.035 -2.846 RESID 84 (E): H 8.369 8.369 8.028 0.341 RESID 85 (L): N 128.104 128.104 122.665 5.439 RESID 85 (L): HA 4.550 4.550 4.074 0.476 RESID 85 (L): CA 51.786 51.786 56.430 -4.644 RESID 85 (L): CB 40.888 40.888 42.514 -1.626 RESID 85 (L): H 9.356 9.356 8.499 0.857 RESID 86 (R): N 121.349 121.349 120.676 0.673 RESID 86 (R): HA 5.154 5.154 5.070 0.084 RESID 86 (R): CA 51.649 51.649 53.660 -2.010 RESID 86 (R): CB 29.575 29.575 33.377 -3.802 RESID 86 (R): H 7.677 7.677 8.381 -0.704 RESID 87 (V): N 126.888 126.888 122.920 3.968 RESID 87 (V): HA 5.141 5.141 4.784 0.357 RESID 87 (V): CA 58.525 58.525 60.915 -2.390 RESID 87 (V): CB 31.933 31.933 34.912 -2.979 RESID 87 (V): H 9.435 9.435 8.692 0.743 RESID 88 (Q): N 122.184 122.184 122.245 -0.061 RESID 88 (Q): HA 4.935 4.935 4.715 0.220 RESID 88 (Q): CA 50.990 50.990 53.980 -2.990 RESID 88 (Q): CB 31.360 31.360 32.076 -0.716 RESID 88 (Q): H 8.520 8.520 8.973 -0.453 RESID 89 (M): N 122.187 122.187 120.295 1.892 RESID 89 (M): HA 4.660 4.660 4.300 0.360 RESID 89 (M): CB 29.398 29.398 31.978 -2.580 RESID 89 (M): H 8.699 8.699 8.968 -0.269 RESID 90 (A): N 127.406 127.406 125.038 2.368 RESID 90 (A): HA 4.449 4.449 4.166 0.283 RESID 90 (A): CA 49.582 49.582 52.285 -2.703 RESID 90 (A): CB 17.798 17.798 19.688 -1.890 RESID 90 (A): H 8.592 8.592 8.684 -0.092 RESID 91 (R): N 119.981 119.981 114.344 5.637 RESID 91 (R): HA 4.319 4.319 3.883 0.436 RESID 91 (R): CA 53.218 53.218 56.769 -3.551 RESID 91 (R): CB 28.634 28.634 26.866 1.768 RESID 91 (R): H 8.299 8.299 8.077 0.222 RESID 92 (Y): N 121.757 121.757 117.053 4.704 RESID 92 (Y): HA 4.466 4.466 4.852 -0.386 RESID 92 (Y): CA 55.090 55.090 56.489 -1.399 RESID 92 (Y): CB 36.470 36.470 43.053 -6.583 RESID 92 (Y): H 8.182 8.182 7.544 0.638 RESID 93 (G): N 110.707 110.707 108.464 2.243 RESID 93 (G): CA 42.342 42.342 45.529 -3.187 RESID 93 (G): H 7.969 7.969 8.181 -0.212 RESID 94 (R): N 121.504 121.504 120.615 0.889 RESID 94 (R): HA 4.465 4.465 4.727 -0.262 RESID 94 (R): CA 51.049 51.049 54.305 -3.256 RESID 94 (R): H 7.930 7.930 8.436 -0.506 RESID 97 (D): N 120.004 120.004 117.856 2.148 RESID 97 (D): H 8.289 8.289 8.434 -0.145 RESID 98 (S): N 115.594 115.594 110.724 4.870 RESID 98 (S): HA 4.348 4.348 4.569 -0.221 RESID 98 (S): CB 61.181 61.181 64.114 -2.933 RESID 98 (S): H 8.128 8.128 7.665 0.463 RESID 99 (H): CB 27.069 27.069 30.702 -3.633 RESID 99 (H): H 8.290 8.290 8.546 -0.256 RESID 100 (H): N 120.371 120.371 117.778 2.593 RESID 100 (H): CB 27.050 27.050 30.728 -3.678 RESID 100 (H): H 7.251 7.251 7.669 -0.418 N HA C CA CB H RESID 3 (Y): 5.341 -0.678 ----- -1.806 -4.008 -0.488 RESID 4 (G): 1.383 ----- ----- -2.427 ----- -0.468 RESID 5 (R): 0.741 -0.126 ----- -3.042 -3.847 -0.055 RESID 8 (P): ----- -0.236 ----- -2.353 -3.831 ----- RESID 9 (D): 2.623 -0.114 ----- ----- -4.078 -0.083 RESID 10 (V): 4.252 0.355 ----- -3.147 -0.609 -0.001 RESID 11 (E): 3.022 -0.052 ----- -2.326 -1.906 -0.251 RESID 12 (G): 1.541 ----- ----- -2.253 ----- 0.185 RESID 13 (M): 0.234 -0.239 ----- ----- -5.427 0.342 RESID 14 (T): 1.697 -0.165 ----- -2.601 -3.762 -0.426 RESID 15 (S): 1.935 0.328 ----- -4.130 -1.757 0.770 RESID 16 (L): -2.463 0.656 ----- -3.784 -2.898 1.030 RESID 17 (K): 0.223 -0.444 ----- -1.949 -3.644 0.410 RESID 18 (V): 4.545 0.026 ----- -2.364 -5.069 1.243 RESID 19 (D): 1.494 0.288 ----- -2.352 -2.049 0.495 RESID 20 (N): -3.674 -0.212 ----- -3.041 -2.972 0.172 RESID 21 (L): -7.383 -0.315 ----- -2.344 -4.504 -1.064 RESID 22 (T): -1.688 ----- ----- ----- -2.004 0.040 RESID 23 (Y): 4.072 0.106 ----- -2.431 -1.458 0.690 RESID 24 (R): -3.852 -0.084 ----- -1.997 -3.529 -0.610 RESID 25 (T): 3.632 -0.067 ----- -2.548 -3.091 -0.692 RESID 26 (S): 10.324 0.624 ----- -5.305 -1.344 0.582 RESID 27 (P): ----- -0.245 ----- -2.390 ----- ----- RESID 28 (D): -1.716 -0.086 ----- -3.189 -2.500 -0.588 RESID 29 (T): 2.102 -0.154 ----- -2.496 -3.256 0.215 RESID 30 (L): -2.225 -0.144 ----- -2.793 -1.804 -0.047 RESID 31 (R): -0.638 -0.462 ----- -0.744 -2.290 0.409 RESID 32 (R): -1.778 -0.264 ----- -1.930 ----- 0.013 RESID 33 (V): -2.860 -0.033 ----- -2.158 -2.730 -0.030 RESID 34 (F): -0.054 -0.394 ----- 0.678 -4.898 0.484 RESID 35 (E): -1.721 0.835 ----- -4.121 -2.613 -0.217 RESID 36 (K): 0.093 -0.164 ----- -2.833 -2.258 -1.151 RESID 37 (Y): -3.081 -0.030 ----- -3.640 -2.306 -0.124 RESID 38 (G): -1.053 ----- ----- -3.634 ----- -0.609 RESID 39 (R): -3.292 -0.139 ----- -0.597 -5.126 -0.147 RESID 40 (V): 9.353 0.247 ----- -1.722 -2.876 0.443 RESID 41 (G): 0.014 ----- ----- -2.989 ----- 0.981 RESID 42 (D): -1.205 -0.213 ----- ----- -3.229 -0.654 RESID 43 (V): -1.847 0.301 ----- ----- -1.818 -0.694 RESID 44 (Y): 1.105 0.256 ----- -3.597 -2.148 0.969 RESID 45 (I): 9.002 0.131 ----- -1.505 -3.475 0.005 RESID 46 (P): ----- -0.721 ----- -2.800 ----- ----- RESID 47 (R): -0.203 0.291 ----- ----- -0.682 0.186 RESID 48 (D): 3.495 0.011 ----- -3.304 -1.023 0.247 RESID 49 (R): 5.114 -0.443 ----- ----- -3.866 -0.018 RESID 50 (Y): 3.048 -0.386 ----- ----- -3.418 0.705 RESID 51 (T): -3.772 -0.302 ----- -1.324 -3.386 0.429 RESID 52 (K): -3.974 -0.631 ----- -0.612 ----- -0.528 RESID 53 (E): 1.498 -0.453 ----- ----- -3.784 -0.445 RESID 54 (S): 3.371 -0.357 ----- -1.067 -3.009 0.235 RESID 55 (R): -1.173 -0.117 ----- ----- -2.470 -0.619 RESID 56 (G): ----- ----- ----- -1.676 ----- 0.390 RESID 57 (F): -1.888 0.602 ----- -3.492 -0.962 -0.334 RESID 58 (A): -5.166 0.786 ----- -3.582 2.159 0.731 RESID 59 (F): -2.687 1.144 ----- -3.038 -2.309 1.087 RESID 60 (V): 2.065 -0.083 ----- -3.005 -1.240 1.298 RESID 61 (R): -1.220 -0.051 ----- -1.995 ----- -0.376 RESID 62 (F): -0.584 0.099 ----- -0.317 -1.871 0.579 RESID 63 (H): -0.178 -0.198 ----- ----- -2.765 -0.251 RESID 64 (D): -0.102 0.128 ----- -2.997 -1.119 1.192 RESID 65 (K): 1.720 -0.296 ----- -1.659 -1.982 -0.089 RESID 66 (R): -0.299 -0.398 ----- -2.122 -2.773 -0.325 RESID 67 (D): 0.429 -0.429 ----- -3.089 -2.451 -0.832 RESID 68 (A): -3.222 -0.865 ----- -3.142 -2.928 -1.104 RESID 69 (E): -2.525 -0.221 ----- -2.786 -3.011 -0.206 RESID 70 (D): 1.805 -0.132 ----- ----- -3.014 0.377 RESID 71 (A): 0.448 0.214 ----- -2.672 -1.258 0.751 RESID 72 (M): 0.107 -0.415 ----- -1.558 -2.518 0.145 RESID 73 (D): -2.755 -0.111 ----- -1.745 -2.439 -0.305 RESID 74 (A): 0.425 -0.327 ----- -0.858 -2.833 0.014 RESID 75 (M): -2.663 0.214 ----- -3.714 ----- 0.645 RESID 76 (D): -1.524 -0.018 ----- -1.059 -2.351 -0.024 RESID 77 (G): 3.340 ----- ----- -2.949 ----- 0.002 RESID 78 (A): 2.047 0.049 ----- -2.546 -1.955 0.360 RESID 79 (V): 0.742 0.788 ----- ----- -1.948 0.223 RESID 80 (L): 5.027 0.351 ----- -4.872 0.783 0.402 RESID 81 (D): 12.772 -0.546 ----- -1.591 -5.057 1.490 RESID 82 (G): -6.871 ----- ----- -2.219 ----- -0.245 RESID 83 (R): 1.571 0.085 ----- -4.730 -0.883 -0.432 RESID 84 (E): 1.995 0.007 ----- -3.223 -2.846 0.341 RESID 85 (L): 5.439 0.476 ----- -4.644 -1.626 0.857 RESID 86 (R): 0.673 0.084 ----- -2.010 -3.802 -0.704 RESID 87 (V): 3.968 0.357 ----- -2.390 -2.979 0.743 RESID 88 (Q): -0.061 0.220 ----- -2.990 -0.716 -0.453 RESID 89 (M): 1.892 0.360 ----- ----- -2.580 -0.269 RESID 90 (A): 2.368 0.283 ----- -2.703 -1.890 -0.092 RESID 91 (R): 5.637 0.436 ----- -3.551 1.768 0.222 RESID 92 (Y): 4.704 -0.386 ----- -1.399 -6.583 0.638 RESID 93 (G): 2.243 ----- ----- -3.187 ----- -0.212 RESID 94 (R): 0.889 -0.262 ----- -3.256 ----- -0.506 RESID 97 (D): 2.148 ----- ----- ----- ----- -0.145 RESID 98 (S): 4.870 -0.221 ----- ----- -2.933 0.463 RESID 99 (H): ----- ----- ----- ----- -3.633 -0.256 RESID 100 (H): 2.593 ----- ----- ----- -3.678 -0.418 DATA CS_STAT_INFO N RMS: 3.549 ppm Count: 90 Average Difference: -0.850 +/- 3.465 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 99 Average Difference: 0.036 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.764 ppm Count: 76 Average Difference: 2.549 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 2.980 ppm Count: 79 Average Difference: 2.613 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 92 Average Difference: -0.065 +/- 0.572 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 118.160 -1.920 RESID 2 (S): HA 4.389 4.389 4.803 -0.414 RESID 2 (S): CB 61.141 61.141 64.743 -3.602 RESID 2 (S): H 8.111 8.111 8.434 -0.323 RESID 3 (Y): N 121.776 121.776 117.759 4.017 RESID 3 (Y): HA 4.545 4.545 5.009 -0.464 RESID 3 (Y): CA 55.295 55.295 58.229 -2.934 RESID 3 (Y): CB 36.113 36.113 39.520 -3.407 RESID 3 (Y): H 8.062 8.062 8.504 -0.442 RESID 4 (G): N 110.102 110.102 110.073 0.029 RESID 4 (G): CA 42.578 42.578 44.956 -2.378 RESID 4 (G): H 8.221 8.221 7.347 0.874 RESID 5 (R): N 121.307 121.307 119.041 2.266 RESID 5 (R): HA 4.582 4.582 4.765 -0.183 RESID 5 (R): CA 51.020 51.020 54.166 -3.146 RESID 5 (R): CB 27.731 27.731 30.734 -3.003 RESID 5 (R): H 7.967 7.967 8.322 -0.355 RESID 8 (P): HA 4.331 4.331 4.472 -0.141 RESID 8 (P): CA 60.519 60.519 63.390 -2.871 RESID 8 (P): CB 29.290 29.290 32.686 -3.396 RESID 9 (D): N 119.234 119.234 114.728 4.506 RESID 9 (D): HA 4.542 4.542 4.526 0.016 RESID 9 (D): CB 38.419 38.419 40.919 -2.500 RESID 9 (D): H 8.260 8.260 8.379 -0.119 RESID 10 (V): N 119.005 119.005 114.596 4.409 RESID 10 (V): HA 4.031 4.031 3.668 0.363 RESID 10 (V): CA 60.068 60.068 63.318 -3.250 RESID 10 (V): CB 29.848 29.848 30.121 -0.273 RESID 10 (V): H 7.903 7.903 7.593 0.310 RESID 11 (E): N 122.556 122.556 119.908 2.648 RESID 11 (E): HA 4.132 4.132 4.193 -0.061 RESID 11 (E): CA 54.758 54.758 57.453 -2.695 RESID 11 (E): CB 27.210 27.210 29.067 -1.857 RESID 11 (E): H 8.304 8.304 8.558 -0.254 RESID 12 (G): N 108.250 108.250 104.606 3.644 RESID 12 (G): CA 42.772 42.772 44.830 -2.058 RESID 12 (G): H 8.187 8.187 8.172 0.015 RESID 13 (M): N 118.678 118.678 117.491 1.187 RESID 13 (M): HA 4.606 4.606 5.170 -0.564 RESID 13 (M): CB 30.713 30.713 36.879 -6.166 RESID 13 (M): H 7.798 7.798 7.499 0.299 RESID 14 (T): N 116.971 116.971 113.937 3.034 RESID 14 (T): HA 4.469 4.469 4.574 -0.105 RESID 14 (T): CA 60.072 60.072 62.877 -2.805 RESID 14 (T): CB 67.533 67.533 71.023 -3.490 RESID 14 (T): H 8.693 8.693 8.407 0.286 RESID 15 (S): N 121.549 121.549 118.858 2.691 RESID 15 (S): HA 5.369 5.369 5.009 0.360 RESID 15 (S): CA 55.530 55.530 58.757 -3.227 RESID 15 (S): CB 62.465 62.465 64.001 -1.536 RESID 15 (S): H 8.813 8.813 7.874 0.939 RESID 16 (L): N 122.760 122.760 125.103 -2.343 RESID 16 (L): HA 5.115 5.115 4.446 0.669 RESID 16 (L): CA 50.197 50.197 54.053 -3.856 RESID 16 (L): CB 41.621 41.621 44.680 -3.059 RESID 16 (L): H 9.287 9.287 8.302 0.985 RESID 17 (K): N 123.384 123.384 123.190 0.194 RESID 17 (K): HA 4.794 4.794 5.242 -0.448 RESID 17 (K): CA 52.581 52.581 54.503 -1.922 RESID 17 (K): CB 32.253 32.253 35.947 -3.694 RESID 17 (K): H 9.240 9.240 8.775 0.465 RESID 18 (V): N 129.496 129.496 124.813 4.683 RESID 18 (V): HA 4.765 4.765 4.718 0.047 RESID 18 (V): CA 58.230 58.230 60.580 -2.350 RESID 18 (V): CB 30.753 30.753 35.846 -5.093 RESID 18 (V): H 9.194 9.194 7.954 1.240 RESID 19 (D): N 126.148 126.148 124.451 1.697 RESID 19 (D): HA 5.298 5.298 5.029 0.269 RESID 19 (D): CA 50.063 50.063 51.905 -1.842 RESID 19 (D): CB 42.733 42.733 44.757 -2.024 RESID 19 (D): H 9.382 9.382 8.840 0.542 RESID 20 (N): N 113.840 113.840 117.808 -3.968 RESID 20 (N): HA 4.458 4.458 4.648 -0.190 RESID 20 (N): CA 51.127 51.127 54.260 -3.133 RESID 20 (N): CB 35.050 35.050 38.206 -3.156 RESID 20 (N): H 8.736 8.736 8.614 0.122 RESID 21 (L): N 115.267 115.267 121.129 -5.862 RESID 21 (L): HA 4.389 4.389 4.691 -0.302 RESID 21 (L): CA 51.169 51.169 53.358 -2.189 RESID 21 (L): CB 41.175 41.175 45.614 -4.439 RESID 21 (L): H 7.661 7.661 8.582 -0.921 RESID 22 (T): N 111.721 111.721 114.652 -2.931 RESID 22 (T): CB 68.066 68.066 69.545 -1.479 RESID 22 (T): H 8.377 8.377 8.282 0.095 RESID 23 (Y): N 122.454 122.454 117.763 4.691 RESID 23 (Y): HA 4.308 4.308 4.095 0.213 RESID 23 (Y): CA 56.577 56.577 59.935 -3.358 RESID 23 (Y): CB 34.393 34.393 36.966 -2.573 RESID 23 (Y): H 8.601 8.601 8.430 0.171 RESID 24 (R): N 114.958 114.958 117.243 -2.285 RESID 24 (R): HA 4.214 4.214 4.199 0.015 RESID 24 (R): CA 53.271 53.271 55.691 -2.420 RESID 24 (R): CB 27.388 27.388 30.685 -3.297 RESID 24 (R): H 7.366 7.366 7.737 -0.371 RESID 25 (T): N 119.016 119.016 115.435 3.581 RESID 25 (T): HA 4.037 4.037 4.043 -0.006 RESID 25 (T): CA 62.031 62.031 64.701 -2.670 RESID 25 (T): CB 65.705 65.705 69.022 -3.317 RESID 25 (T): H 7.356 7.356 8.143 -0.787 RESID 26 (S): N 124.554 124.554 112.183 12.371 RESID 26 (S): HA 4.834 4.834 4.194 0.640 RESID 26 (S): CA 52.978 52.978 58.139 -5.161 RESID 26 (S): CB 61.637 61.637 63.137 -1.500 RESID 26 (S): H 8.404 8.404 7.972 0.432 RESID 27 (P): HA 4.041 4.041 4.282 -0.241 RESID 27 (P): CA 63.077 63.077 65.262 -2.185 RESID 28 (D): N 115.821 115.821 118.616 -2.795 RESID 28 (D): HA 4.373 4.373 4.459 -0.086 RESID 28 (D): CA 54.581 54.581 58.001 -3.420 RESID 28 (D): CB 38.215 38.215 40.168 -1.953 RESID 28 (D): H 8.022 8.022 8.747 -0.725 RESID 29 (T): N 118.403 118.403 117.011 1.392 RESID 29 (T): HA 3.898 3.898 4.108 -0.210 RESID 29 (T): CA 63.704 63.704 65.825 -2.121 RESID 29 (T): CB 65.555 65.555 68.803 -3.248 RESID 29 (T): H 7.791 7.791 7.643 0.148 RESID 30 (L): N 119.247 119.247 121.299 -2.052 RESID 30 (L): HA 4.038 4.038 4.164 -0.126 RESID 30 (L): CA 55.100 55.100 57.807 -2.707 RESID 30 (L): CB 39.802 39.802 41.615 -1.813 RESID 30 (L): H 7.607 7.607 7.626 -0.019 RESID 31 (R): N 118.798 118.798 119.575 -0.777 RESID 31 (R): HA 3.640 3.640 4.147 -0.507 RESID 31 (R): CA 58.315 58.315 59.000 -0.685 RESID 31 (R): CB 27.554 27.554 29.660 -2.106 RESID 31 (R): H 8.547 8.547 8.002 0.545 RESID 32 (R): N 116.038 116.038 117.534 -1.496 RESID 32 (R): HA 4.062 4.062 4.329 -0.267 RESID 32 (R): CA 56.686 56.686 58.450 -1.764 RESID 32 (R): H 7.732 7.732 7.658 0.074 RESID 33 (V): N 115.825 115.825 118.190 -2.365 RESID 33 (V): HA 3.844 3.844 3.909 -0.065 RESID 33 (V): CA 62.730 62.730 64.565 -1.835 RESID 33 (V): CB 29.490 29.490 32.395 -2.905 RESID 33 (V): H 7.837 7.837 7.623 0.214 RESID 34 (F): N 116.175 116.175 116.425 -0.250 RESID 34 (F): HA 4.497 4.497 4.901 -0.404 RESID 34 (F): CA 60.254 60.254 59.503 0.751 RESID 34 (F): CB 36.260 36.260 41.235 -4.975 RESID 34 (F): H 8.194 8.194 7.660 0.534 RESID 35 (E): N 119.377 119.377 121.229 -1.852 RESID 35 (E): HA 5.049 5.049 4.224 0.825 RESID 35 (E): CA 54.911 54.911 59.012 -4.101 RESID 35 (E): CB 26.222 26.222 28.815 -2.593 RESID 35 (E): H 8.669 8.669 8.886 -0.217 RESID 36 (K): N 118.371 118.371 118.715 -0.344 RESID 36 (K): HA 3.872 3.872 4.032 -0.160 RESID 36 (K): CA 55.479 55.479 58.365 -2.886 RESID 36 (K): CB 29.220 29.220 31.471 -2.251 RESID 36 (K): H 6.866 6.866 8.255 -1.389 RESID 37 (Y): N 115.053 115.053 118.194 -3.141 RESID 37 (Y): HA 4.313 4.313 4.352 -0.039 RESID 37 (Y): CA 56.131 56.131 59.777 -3.646 RESID 37 (Y): CB 36.762 36.762 39.107 -2.345 RESID 37 (Y): H 7.637 7.637 7.786 -0.149 RESID 38 (G): N 104.732 104.732 105.835 -1.103 RESID 38 (G): CA 41.693 41.693 45.356 -3.663 RESID 38 (G): H 7.353 7.353 7.978 -0.625 RESID 39 (R): N 115.823 115.823 119.056 -3.233 RESID 39 (R): HA 4.326 4.326 4.461 -0.135 RESID 39 (R): CA 54.564 54.564 54.843 -0.279 RESID 39 (R): CB 27.851 27.851 33.084 -5.233 RESID 39 (R): H 7.975 7.975 8.159 -0.184 RESID 40 (V): N 129.287 129.287 120.512 8.775 RESID 40 (V): HA 3.691 3.691 3.460 0.231 RESID 40 (V): CA 59.277 59.277 60.756 -1.479 RESID 40 (V): CB 30.718 30.718 33.419 -2.701 RESID 40 (V): H 8.826 8.826 8.473 0.353 RESID 41 (G): N 115.247 115.247 114.850 0.397 RESID 41 (G): CA 43.210 43.210 46.086 -2.876 RESID 41 (G): H 9.023 9.023 8.157 0.866 RESID 42 (D): N 117.313 117.313 118.501 -1.188 RESID 42 (D): HA 4.647 4.647 4.868 -0.221 RESID 42 (D): CB 41.581 41.581 44.802 -3.221 RESID 42 (D): H 7.375 7.375 8.012 -0.637 RESID 43 (V): N 121.209 121.209 123.114 -1.905 RESID 43 (V): HA 4.643 4.643 4.336 0.307 RESID 43 (V): CB 32.042 32.042 33.855 -1.813 RESID 43 (V): H 7.799 7.799 8.492 -0.693 RESID 44 (Y): N 127.478 127.478 126.350 1.128 RESID 44 (Y): HA 5.054 5.054 4.802 0.252 RESID 44 (Y): CA 52.893 52.893 56.516 -3.623 RESID 44 (Y): CB 38.774 38.774 41.010 -2.236 RESID 44 (Y): H 9.056 9.056 8.080 0.976 RESID 45 (I): N 128.848 128.848 119.835 9.013 RESID 45 (I): HA 4.397 4.397 4.291 0.106 RESID 45 (I): CA 55.655 55.655 57.141 -1.486 RESID 45 (I): CB 36.370 36.370 39.845 -3.475 RESID 45 (I): H 8.484 8.484 8.489 -0.005 RESID 46 (P): HA 4.059 4.059 4.668 -0.609 RESID 46 (P): CA 59.761 59.761 62.451 -2.690 RESID 47 (R): N 119.796 119.796 120.075 -0.279 RESID 47 (R): HA 4.436 4.436 4.147 0.289 RESID 47 (R): CB 29.974 29.974 30.385 -0.411 RESID 47 (R): H 8.131 8.131 7.947 0.184 RESID 48 (D): N 122.427 122.427 120.377 2.050 RESID 48 (D): HA 4.437 4.437 4.329 0.108 RESID 48 (D): CA 51.648 51.648 55.371 -3.723 RESID 48 (D): CB 40.354 40.354 41.166 -0.812 RESID 48 (D): H 8.511 8.511 8.393 0.118 RESID 49 (R): N 124.150 124.150 119.414 4.736 RESID 49 (R): HA 3.999 3.999 4.456 -0.457 RESID 49 (R): CB 27.658 27.658 29.709 -2.051 RESID 49 (R): H 8.546 8.546 8.409 0.137 RESID 50 (Y): N 118.236 118.236 116.712 1.524 RESID 50 (Y): HA 4.653 4.653 4.881 -0.228 RESID 50 (Y): CB 35.932 35.932 38.352 -2.420 RESID 50 (Y): H 8.376 8.376 7.566 0.810 RESID 51 (T): N 111.445 111.445 113.204 -1.759 RESID 51 (T): HA 4.306 4.306 4.489 -0.183 RESID 51 (T): CA 59.280 59.280 60.864 -1.584 RESID 51 (T): CB 67.748 67.748 71.303 -3.555 RESID 51 (T): H 8.790 8.790 7.376 1.414 RESID 52 (K): N 115.778 115.778 119.232 -3.454 RESID 52 (K): HA 3.986 3.986 4.605 -0.619 RESID 52 (K): CA 55.190 55.190 55.451 -0.261 RESID 52 (K): H 7.947 7.947 8.452 -0.505 RESID 53 (E): N 118.931 118.931 117.913 1.018 RESID 53 (E): HA 4.322 4.322 4.662 -0.340 RESID 53 (E): CB 28.361 28.361 32.106 -3.745 RESID 53 (E): H 7.881 7.881 7.655 0.226 RESID 54 (S): N 116.268 116.268 112.708 3.560 RESID 54 (S): HA 4.324 4.324 4.916 -0.592 RESID 54 (S): CA 55.543 55.543 57.017 -1.474 RESID 54 (S): CB 61.291 61.291 65.832 -4.542 RESID 54 (S): H 8.472 8.472 8.420 0.052 RESID 55 (R): N 121.084 121.084 120.317 0.767 RESID 55 (R): HA 4.333 4.333 4.472 -0.139 RESID 55 (R): CB 28.239 28.239 30.945 -2.706 RESID 55 (R): H 8.121 8.121 8.404 -0.283 RESID 56 (G): CA 43.195 43.195 44.864 -1.669 RESID 56 (G): H 8.334 8.334 8.753 -0.419 RESID 57 (F): N 113.361 113.361 115.264 -1.903 RESID 57 (F): HA 5.663 5.663 4.939 0.724 RESID 57 (F): CA 51.884 51.884 55.204 -3.320 RESID 57 (F): CB 39.460 39.460 40.567 -1.107 RESID 57 (F): H 6.980 6.980 7.546 -0.566 RESID 58 (A): N 118.350 118.350 123.230 -4.880 RESID 58 (A): HA 4.816 4.816 4.590 0.226 RESID 58 (A): CA 47.169 47.169 50.779 -3.610 RESID 58 (A): CB 23.281 23.281 21.430 1.851 RESID 58 (A): H 8.854 8.854 8.126 0.728 RESID 59 (F): N 116.210 116.210 118.853 -2.643 RESID 59 (F): HA 5.791 5.791 4.650 1.141 RESID 59 (F): CA 53.739 53.739 56.767 -3.028 RESID 59 (F): CB 38.926 38.926 41.100 -2.174 RESID 59 (F): H 9.011 9.011 7.971 1.040 RESID 60 (V): N 123.082 123.082 122.157 0.925 RESID 60 (V): HA 4.347 4.347 4.457 -0.110 RESID 60 (V): CA 58.696 58.696 61.736 -3.040 RESID 60 (V): CB 31.593 31.593 32.638 -1.045 RESID 60 (V): H 8.878 8.878 7.611 1.267 RESID 61 (R): N 125.689 125.689 127.421 -1.732 RESID 61 (R): HA 5.232 5.232 5.208 0.024 RESID 61 (R): CA 52.185 52.185 54.271 -2.086 RESID 61 (R): H 8.649 8.649 8.957 -0.308 RESID 62 (F): N 123.552 123.552 123.832 -0.280 RESID 62 (F): HA 4.829 4.829 4.681 0.148 RESID 62 (F): CA 54.999 54.999 55.503 -0.504 RESID 62 (F): CB 39.483 39.483 41.448 -1.965 RESID 62 (F): H 9.152 9.152 8.487 0.665 RESID 63 (H): N 119.487 119.487 118.698 0.789 RESID 63 (H): HA 4.401 4.401 4.678 -0.277 RESID 63 (H): CB 27.417 27.417 30.453 -3.036 RESID 63 (H): H 7.904 7.904 8.024 -0.120 RESID 64 (D): N 119.624 119.624 119.982 -0.358 RESID 64 (D): HA 5.032 5.032 4.920 0.112 RESID 64 (D): CA 50.238 50.238 53.237 -2.999 RESID 64 (D): CB 41.570 41.570 42.664 -1.094 RESID 64 (D): H 9.103 9.103 7.924 1.179 RESID 65 (K): N 127.479 127.479 125.960 1.519 RESID 65 (K): HA 3.860 3.860 4.156 -0.296 RESID 65 (K): CA 57.124 57.124 58.785 -1.661 RESID 65 (K): CB 30.285 30.285 32.271 -1.986 RESID 65 (K): H 8.743 8.743 8.842 -0.099 RESID 66 (R): N 118.795 118.795 119.060 -0.265 RESID 66 (R): HA 4.063 4.063 4.236 -0.173 RESID 66 (R): CA 56.060 56.060 58.618 -2.558 RESID 66 (R): CB 26.773 26.773 29.495 -2.722 RESID 66 (R): H 8.604 8.604 8.911 -0.307 RESID 67 (D): N 119.686 119.686 119.241 0.445 RESID 67 (D): HA 4.202 4.202 4.650 -0.448 RESID 67 (D): CA 54.218 54.218 57.186 -2.968 RESID 67 (D): CB 38.074 38.074 40.525 -2.451 RESID 67 (D): H 7.105 7.105 7.929 -0.824 RESID 68 (A): N 119.709 119.709 123.093 -3.384 RESID 68 (A): HA 2.826 2.826 3.674 -0.848 RESID 68 (A): CA 51.679 51.679 54.819 -3.140 RESID 68 (A): CB 15.590 15.590 18.559 -2.969 RESID 68 (A): H 6.848 6.848 7.983 -1.135 RESID 69 (E): N 117.431 117.431 119.914 -2.483 RESID 69 (E): HA 3.655 3.655 3.878 -0.223 RESID 69 (E): CA 57.169 57.169 59.975 -2.806 RESID 69 (E): CB 26.500 26.500 29.554 -3.054 RESID 69 (E): H 8.008 8.008 8.455 -0.447 RESID 70 (D): N 120.512 120.512 119.092 1.420 RESID 70 (D): HA 4.266 4.266 4.403 -0.137 RESID 70 (D): CB 37.517 37.517 40.482 -2.965 RESID 70 (D): H 8.022 8.022 7.709 0.313 RESID 71 (A): N 122.325 122.325 122.003 0.322 RESID 71 (A): HA 2.785 2.785 2.586 0.199 RESID 71 (A): CA 51.734 51.734 54.434 -2.700 RESID 71 (A): CB 17.148 17.148 18.349 -1.201 RESID 71 (A): H 8.109 8.109 7.362 0.747 RESID 72 (M): N 118.595 118.595 118.365 0.230 RESID 72 (M): HA 3.657 3.657 4.068 -0.411 RESID 72 (M): CA 57.163 57.163 58.720 -1.557 RESID 72 (M): CB 30.248 30.248 32.770 -2.522 RESID 72 (M): H 8.293 8.293 8.176 0.117 RESID 73 (D): N 117.126 117.126 118.413 -1.287 RESID 73 (D): HA 4.324 4.324 4.462 -0.138 RESID 73 (D): CA 54.048 54.048 55.721 -1.673 RESID 73 (D): CB 38.348 38.348 40.862 -2.514 RESID 73 (D): H 7.784 7.784 8.001 -0.217 RESID 74 (A): N 117.971 117.971 117.904 0.067 RESID 74 (A): HA 4.111 4.111 4.450 -0.339 RESID 74 (A): CA 51.374 51.374 52.264 -0.889 RESID 74 (A): CB 17.653 17.653 20.437 -2.784 RESID 74 (A): H 7.366 7.366 7.397 -0.031 RESID 75 (M): N 112.248 112.248 114.821 -2.573 RESID 75 (M): HA 4.756 4.756 4.544 0.212 RESID 75 (M): CA 50.696 50.696 54.366 -3.670 RESID 75 (M): H 8.077 8.077 7.392 0.685 RESID 76 (D): N 120.144 120.144 121.728 -1.584 RESID 76 (D): HA 4.413 4.413 4.397 0.016 RESID 76 (D): CA 54.930 54.930 55.936 -1.006 RESID 76 (D): CB 38.580 38.580 40.852 -2.272 RESID 76 (D): H 7.915 7.915 7.918 -0.003 RESID 77 (G): N 117.810 117.810 114.358 3.452 RESID 77 (G): CA 42.848 42.848 45.803 -2.955 RESID 77 (G): H 8.680 8.680 8.651 0.029 RESID 78 (A): N 123.748 123.748 121.500 2.248 RESID 78 (A): HA 4.327 4.327 4.263 0.064 RESID 78 (A): CA 48.968 48.968 51.569 -2.601 RESID 78 (A): CB 17.479 17.479 19.463 -1.984 RESID 78 (A): H 7.918 7.918 7.586 0.332 RESID 79 (V): N 118.622 118.622 117.608 1.014 RESID 79 (V): HA 4.640 4.640 3.820 0.820 RESID 79 (V): CB 29.622 29.622 31.654 -2.032 RESID 79 (V): H 8.091 8.091 7.934 0.157 RESID 80 (L): N 129.451 129.451 120.122 9.329 RESID 80 (L): HA 4.545 4.545 4.360 0.185 RESID 80 (L): CA 51.948 51.948 56.339 -4.391 RESID 80 (L): CB 42.680 42.680 40.972 1.708 RESID 80 (L): H 8.875 8.875 8.207 0.668 RESID 81 (D): N 129.610 129.610 117.263 12.347 RESID 81 (D): HA 4.233 4.233 4.824 -0.591 RESID 81 (D): CA 52.275 52.275 55.319 -3.044 RESID 81 (D): CB 37.258 37.258 42.247 -4.989 RESID 81 (D): H 9.445 9.445 8.279 1.166 RESID 82 (G): N 100.657 100.657 107.851 -7.194 RESID 82 (G): CA 42.885 42.885 45.290 -2.405 RESID 82 (G): H 8.008 8.008 8.269 -0.261 RESID 83 (R): N 120.179 120.179 118.161 2.018 RESID 83 (R): HA 4.546 4.546 4.646 -0.100 RESID 83 (R): CA 50.948 50.948 56.175 -5.227 RESID 83 (R): CB 30.568 30.568 31.620 -1.052 RESID 83 (R): H 7.499 7.499 8.234 -0.735 RESID 84 (E): N 121.274 121.274 119.299 1.975 RESID 84 (E): HA 4.319 4.319 4.225 0.094 RESID 84 (E): CA 53.017 53.017 56.314 -3.297 RESID 84 (E): CB 27.189 27.189 29.824 -2.635 RESID 84 (E): H 8.369 8.369 8.121 0.248 RESID 85 (L): N 128.104 128.104 122.996 5.108 RESID 85 (L): HA 4.550 4.550 4.120 0.430 RESID 85 (L): CA 51.786 51.786 56.388 -4.602 RESID 85 (L): CB 40.888 40.888 42.480 -1.592 RESID 85 (L): H 9.356 9.356 8.490 0.866 RESID 86 (R): N 121.349 121.349 121.263 0.086 RESID 86 (R): HA 5.154 5.154 4.984 0.170 RESID 86 (R): CA 51.649 51.649 53.748 -2.099 RESID 86 (R): CB 29.575 29.575 33.445 -3.870 RESID 86 (R): H 7.677 7.677 8.287 -0.610 RESID 87 (V): N 126.888 126.888 122.750 4.138 RESID 87 (V): HA 5.141 5.141 4.813 0.328 RESID 87 (V): CA 58.525 58.525 60.545 -2.020 RESID 87 (V): CB 31.933 31.933 34.842 -2.909 RESID 87 (V): H 9.435 9.435 8.203 1.232 RESID 88 (Q): N 122.184 122.184 120.091 2.093 RESID 88 (Q): HA 4.935 4.935 4.707 0.228 RESID 88 (Q): CA 50.990 50.990 53.840 -2.850 RESID 88 (Q): CB 31.360 31.360 31.799 -0.439 RESID 88 (Q): H 8.520 8.520 8.784 -0.264 RESID 89 (M): N 122.187 122.187 120.333 1.854 RESID 89 (M): HA 4.660 4.660 4.290 0.370 RESID 89 (M): CB 29.398 29.398 31.897 -2.499 RESID 89 (M): H 8.699 8.699 8.951 -0.252 RESID 90 (A): N 127.406 127.406 126.730 0.676 RESID 90 (A): HA 4.449 4.449 4.119 0.330 RESID 90 (A): CA 49.582 49.582 52.361 -2.779 RESID 90 (A): CB 17.798 17.798 20.064 -2.265 RESID 90 (A): H 8.592 8.592 8.746 -0.154 RESID 91 (R): N 119.981 119.981 113.987 5.994 RESID 91 (R): HA 4.319 4.319 3.814 0.505 RESID 91 (R): CA 53.218 53.218 57.407 -4.189 RESID 91 (R): CB 28.634 28.634 27.709 0.926 RESID 91 (R): H 8.299 8.299 8.023 0.276 RESID 92 (Y): N 121.757 121.757 117.055 4.702 RESID 92 (Y): HA 4.466 4.466 4.702 -0.236 RESID 92 (Y): CA 55.090 55.090 56.241 -1.151 RESID 92 (Y): CB 36.470 36.470 38.744 -2.274 RESID 92 (Y): H 8.182 8.182 8.017 0.165 RESID 93 (G): N 110.707 110.707 106.102 4.605 RESID 93 (G): CA 42.342 42.342 44.815 -2.473 RESID 93 (G): H 7.969 7.969 7.806 0.163 RESID 94 (R): N 121.504 121.504 118.760 2.744 RESID 94 (R): HA 4.465 4.465 4.869 -0.404 RESID 94 (R): CA 51.049 51.049 53.143 -2.094 RESID 94 (R): H 7.930 7.930 8.411 -0.481 RESID 97 (D): N 120.004 120.004 117.776 2.228 RESID 97 (D): H 8.289 8.289 7.691 0.598 RESID 98 (S): N 115.594 115.594 113.871 1.723 RESID 98 (S): HA 4.348 4.348 4.693 -0.345 RESID 98 (S): CB 61.181 61.181 64.265 -3.084 RESID 98 (S): H 8.128 8.128 8.190 -0.062 RESID 99 (H): CB 27.069 27.069 30.951 -3.882 RESID 99 (H): H 8.290 8.290 8.603 -0.313 RESID 100 (H): N 120.371 120.371 119.018 1.353 RESID 100 (H): CB 27.050 27.050 31.442 -4.392 RESID 100 (H): H 7.251 7.251 7.964 -0.713 N HA C CA CB H RESID 3 (Y): 4.017 -0.464 ----- -2.934 -3.407 -0.442 RESID 4 (G): 0.029 ----- ----- -2.378 ----- 0.874 RESID 5 (R): 2.266 -0.183 ----- -3.146 -3.003 -0.355 RESID 8 (P): ----- -0.141 ----- -2.871 -3.396 ----- RESID 9 (D): 4.506 0.016 ----- ----- -2.500 -0.119 RESID 10 (V): 4.409 0.363 ----- -3.250 -0.273 0.310 RESID 11 (E): 2.648 -0.061 ----- -2.695 -1.857 -0.254 RESID 12 (G): 3.644 ----- ----- -2.058 ----- 0.015 RESID 13 (M): 1.187 -0.564 ----- ----- -6.166 0.299 RESID 14 (T): 3.034 -0.105 ----- -2.805 -3.490 0.286 RESID 15 (S): 2.691 0.360 ----- -3.227 -1.536 0.939 RESID 16 (L): -2.343 0.669 ----- -3.856 -3.059 0.985 RESID 17 (K): 0.194 -0.448 ----- -1.922 -3.694 0.465 RESID 18 (V): 4.683 0.047 ----- -2.350 -5.093 1.240 RESID 19 (D): 1.697 0.269 ----- -1.842 -2.024 0.542 RESID 20 (N): -3.968 -0.190 ----- -3.133 -3.156 0.122 RESID 21 (L): -5.862 -0.302 ----- -2.189 -4.439 -0.921 RESID 22 (T): -2.931 ----- ----- ----- -1.479 0.095 RESID 23 (Y): 4.691 0.213 ----- -3.358 -2.573 0.171 RESID 24 (R): -2.285 0.015 ----- -2.420 -3.297 -0.371 RESID 25 (T): 3.581 -0.006 ----- -2.670 -3.317 -0.787 RESID 26 (S): 12.371 0.640 ----- -5.161 -1.500 0.432 RESID 27 (P): ----- -0.241 ----- -2.185 ----- ----- RESID 28 (D): -2.795 -0.086 ----- -3.420 -1.953 -0.725 RESID 29 (T): 1.392 -0.210 ----- -2.121 -3.248 0.148 RESID 30 (L): -2.052 -0.126 ----- -2.707 -1.813 -0.019 RESID 31 (R): -0.777 -0.507 ----- -0.685 -2.106 0.545 RESID 32 (R): -1.496 -0.267 ----- -1.764 ----- 0.074 RESID 33 (V): -2.365 -0.065 ----- -1.835 -2.905 0.214 RESID 34 (F): -0.250 -0.404 ----- 0.751 -4.975 0.534 RESID 35 (E): -1.852 0.825 ----- -4.101 -2.593 -0.217 RESID 36 (K): -0.344 -0.160 ----- -2.886 -2.251 -1.389 RESID 37 (Y): -3.141 -0.039 ----- -3.646 -2.345 -0.149 RESID 38 (G): -1.103 ----- ----- -3.663 ----- -0.625 RESID 39 (R): -3.233 -0.135 ----- -0.279 -5.233 -0.184 RESID 40 (V): 8.775 0.231 ----- -1.479 -2.701 0.353 RESID 41 (G): 0.397 ----- ----- -2.876 ----- 0.866 RESID 42 (D): -1.188 -0.221 ----- ----- -3.221 -0.637 RESID 43 (V): -1.905 0.307 ----- ----- -1.813 -0.693 RESID 44 (Y): 1.128 0.252 ----- -3.623 -2.236 0.976 RESID 45 (I): 9.013 0.106 ----- -1.486 -3.475 -0.005 RESID 46 (P): ----- -0.609 ----- -2.690 ----- ----- RESID 47 (R): -0.279 0.289 ----- ----- -0.411 0.184 RESID 48 (D): 2.050 0.108 ----- -3.723 -0.812 0.118 RESID 49 (R): 4.736 -0.457 ----- ----- -2.051 0.137 RESID 50 (Y): 1.524 -0.228 ----- ----- -2.420 0.810 RESID 51 (T): -1.759 -0.183 ----- -1.584 -3.555 1.414 RESID 52 (K): -3.454 -0.619 ----- -0.261 ----- -0.505 RESID 53 (E): 1.018 -0.340 ----- ----- -3.745 0.226 RESID 54 (S): 3.560 -0.592 ----- -1.474 -4.542 0.052 RESID 55 (R): 0.767 -0.139 ----- ----- -2.706 -0.283 RESID 56 (G): ----- ----- ----- -1.669 ----- -0.419 RESID 57 (F): -1.903 0.724 ----- -3.320 -1.107 -0.566 RESID 58 (A): -4.880 0.226 ----- -3.610 1.851 0.728 RESID 59 (F): -2.643 1.141 ----- -3.028 -2.174 1.040 RESID 60 (V): 0.925 -0.110 ----- -3.040 -1.045 1.267 RESID 61 (R): -1.732 0.024 ----- -2.086 ----- -0.308 RESID 62 (F): -0.280 0.148 ----- -0.504 -1.965 0.665 RESID 63 (H): 0.789 -0.277 ----- ----- -3.036 -0.120 RESID 64 (D): -0.358 0.112 ----- -2.999 -1.094 1.179 RESID 65 (K): 1.519 -0.296 ----- -1.661 -1.986 -0.099 RESID 66 (R): -0.265 -0.173 ----- -2.558 -2.722 -0.307 RESID 67 (D): 0.445 -0.448 ----- -2.968 -2.451 -0.824 RESID 68 (A): -3.384 -0.848 ----- -3.140 -2.969 -1.135 RESID 69 (E): -2.483 -0.223 ----- -2.806 -3.054 -0.447 RESID 70 (D): 1.420 -0.137 ----- ----- -2.965 0.313 RESID 71 (A): 0.322 0.199 ----- -2.700 -1.201 0.747 RESID 72 (M): 0.230 -0.411 ----- -1.557 -2.522 0.117 RESID 73 (D): -1.287 -0.138 ----- -1.673 -2.514 -0.217 RESID 74 (A): 0.067 -0.339 ----- -0.889 -2.784 -0.031 RESID 75 (M): -2.573 0.212 ----- -3.670 ----- 0.685 RESID 76 (D): -1.584 0.016 ----- -1.006 -2.272 -0.003 RESID 77 (G): 3.452 ----- ----- -2.955 ----- 0.029 RESID 78 (A): 2.248 0.064 ----- -2.601 -1.984 0.332 RESID 79 (V): 1.014 0.820 ----- ----- -2.032 0.157 RESID 80 (L): 9.329 0.185 ----- -4.391 1.708 0.668 RESID 81 (D): 12.347 -0.591 ----- -3.044 -4.989 1.166 RESID 82 (G): -7.194 ----- ----- -2.405 ----- -0.261 RESID 83 (R): 2.018 -0.100 ----- -5.227 -1.052 -0.735 RESID 84 (E): 1.975 0.094 ----- -3.297 -2.635 0.248 RESID 85 (L): 5.108 0.430 ----- -4.602 -1.592 0.866 RESID 86 (R): 0.086 0.170 ----- -2.099 -3.870 -0.610 RESID 87 (V): 4.138 0.328 ----- -2.020 -2.909 1.232 RESID 88 (Q): 2.093 0.228 ----- -2.850 -0.439 -0.264 RESID 89 (M): 1.854 0.370 ----- ----- -2.499 -0.252 RESID 90 (A): 0.676 0.330 ----- -2.779 -2.265 -0.154 RESID 91 (R): 5.994 0.505 ----- -4.189 0.926 0.276 RESID 92 (Y): 4.702 -0.236 ----- -1.151 -2.274 0.165 RESID 93 (G): 4.605 ----- ----- -2.473 ----- 0.163 RESID 94 (R): 2.744 -0.404 ----- -2.094 ----- -0.481 RESID 97 (D): 2.228 ----- ----- ----- ----- 0.598 RESID 98 (S): 1.723 -0.345 ----- ----- -3.084 -0.062 RESID 99 (H): ----- ----- ----- ----- -3.882 -0.313 RESID 100 (H): 1.353 ----- ----- ----- -4.392 -0.713 DATA CS_STAT_INFO N RMS: 3.641 ppm Count: 90 Average Difference: -0.973 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 99 Average Difference: 0.039 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.787 ppm Count: 76 Average Difference: 2.567 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 2.877 ppm Count: 79 Average Difference: 2.522 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 92 Average Difference: -0.095 +/- 0.590 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 117.933 -1.693 RESID 2 (S): HA 4.389 4.389 4.723 -0.334 RESID 2 (S): CB 61.141 61.141 65.096 -3.955 RESID 2 (S): H 8.111 8.111 8.046 0.065 RESID 3 (Y): N 121.776 121.776 114.298 7.478 RESID 3 (Y): HA 4.545 4.545 5.550 -1.005 RESID 3 (Y): CA 55.295 55.295 56.772 -1.477 RESID 3 (Y): CB 36.113 36.113 40.655 -4.542 RESID 3 (Y): H 8.062 8.062 7.832 0.230 RESID 4 (G): N 110.102 110.102 107.216 2.886 RESID 4 (G): CA 42.578 42.578 45.435 -2.857 RESID 4 (G): H 8.221 8.221 8.839 -0.618 RESID 5 (R): N 121.307 121.307 118.472 2.835 RESID 5 (R): HA 4.582 4.582 4.811 -0.229 RESID 5 (R): CA 51.020 51.020 52.998 -1.978 RESID 5 (R): CB 27.731 27.731 29.511 -1.780 RESID 5 (R): H 7.967 7.967 7.836 0.131 RESID 8 (P): HA 4.331 4.331 4.596 -0.265 RESID 8 (P): CA 60.519 60.519 62.833 -2.313 RESID 8 (P): CB 29.290 29.290 33.060 -3.770 RESID 9 (D): N 119.234 119.234 116.696 2.538 RESID 9 (D): HA 4.542 4.542 4.635 -0.093 RESID 9 (D): CB 38.419 38.419 42.694 -4.276 RESID 9 (D): H 8.260 8.260 8.591 -0.331 RESID 10 (V): N 119.005 119.005 115.599 3.406 RESID 10 (V): HA 4.031 4.031 3.669 0.362 RESID 10 (V): CA 60.068 60.068 63.359 -3.291 RESID 10 (V): CB 29.848 29.848 30.733 -0.885 RESID 10 (V): H 7.903 7.903 7.755 0.148 RESID 11 (E): N 122.556 122.556 119.118 3.438 RESID 11 (E): HA 4.132 4.132 4.166 -0.034 RESID 11 (E): CA 54.758 54.758 57.981 -3.223 RESID 11 (E): CB 27.210 27.210 29.151 -1.941 RESID 11 (E): H 8.304 8.304 8.820 -0.516 RESID 12 (G): N 108.250 108.250 104.487 3.763 RESID 12 (G): CA 42.772 42.772 44.914 -2.142 RESID 12 (G): H 8.187 8.187 7.841 0.346 RESID 13 (M): N 118.678 118.678 120.887 -2.209 RESID 13 (M): HA 4.606 4.606 4.913 -0.307 RESID 13 (M): CB 30.713 30.713 35.726 -5.013 RESID 13 (M): H 7.798 7.798 7.371 0.427 RESID 14 (T): N 116.971 116.971 116.768 0.203 RESID 14 (T): HA 4.469 4.469 4.755 -0.286 RESID 14 (T): CA 60.072 60.072 60.999 -0.927 RESID 14 (T): CB 67.533 67.533 71.438 -3.905 RESID 14 (T): H 8.693 8.693 8.506 0.187 RESID 15 (S): N 121.549 121.549 114.233 7.316 RESID 15 (S): HA 5.369 5.369 4.546 0.823 RESID 15 (S): CA 55.530 55.530 59.239 -3.709 RESID 15 (S): CB 62.465 62.465 63.563 -1.098 RESID 15 (S): H 8.813 8.813 8.611 0.202 RESID 16 (L): N 122.760 122.760 123.447 -0.687 RESID 16 (L): HA 5.115 5.115 4.495 0.620 RESID 16 (L): CA 50.197 50.197 53.037 -2.840 RESID 16 (L): CB 41.621 41.621 44.496 -2.875 RESID 16 (L): H 9.287 9.287 8.422 0.865 RESID 17 (K): N 123.384 123.384 123.450 -0.066 RESID 17 (K): HA 4.794 4.794 5.320 -0.526 RESID 17 (K): CA 52.581 52.581 54.563 -1.982 RESID 17 (K): CB 32.253 32.253 35.949 -3.696 RESID 17 (K): H 9.240 9.240 8.675 0.565 RESID 18 (V): N 129.496 129.496 125.030 4.466 RESID 18 (V): HA 4.765 4.765 4.858 -0.093 RESID 18 (V): CA 58.230 58.230 60.659 -2.429 RESID 18 (V): CB 30.753 30.753 35.632 -4.879 RESID 18 (V): H 9.194 9.194 7.955 1.239 RESID 19 (D): N 126.148 126.148 125.660 0.488 RESID 19 (D): HA 5.298 5.298 5.041 0.257 RESID 19 (D): CA 50.063 50.063 52.083 -2.020 RESID 19 (D): CB 42.733 42.733 44.941 -2.208 RESID 19 (D): H 9.382 9.382 8.966 0.416 RESID 20 (N): N 113.840 113.840 117.552 -3.712 RESID 20 (N): HA 4.458 4.458 4.668 -0.210 RESID 20 (N): CA 51.127 51.127 54.162 -3.035 RESID 20 (N): CB 35.050 35.050 38.216 -3.166 RESID 20 (N): H 8.736 8.736 8.701 0.035 RESID 21 (L): N 115.267 115.267 122.023 -6.756 RESID 21 (L): HA 4.389 4.389 4.765 -0.376 RESID 21 (L): CA 51.169 51.169 53.693 -2.524 RESID 21 (L): CB 41.175 41.175 45.820 -4.645 RESID 21 (L): H 7.661 7.661 8.651 -0.990 RESID 22 (T): N 111.721 111.721 114.345 -2.624 RESID 22 (T): CB 68.066 68.066 69.643 -1.577 RESID 22 (T): H 8.377 8.377 8.644 -0.267 RESID 23 (Y): N 122.454 122.454 116.659 5.795 RESID 23 (Y): HA 4.308 4.308 4.210 0.098 RESID 23 (Y): CA 56.577 56.577 59.431 -2.854 RESID 23 (Y): CB 34.393 34.393 36.153 -1.760 RESID 23 (Y): H 8.601 8.601 8.086 0.515 RESID 24 (R): N 114.958 114.958 118.260 -3.302 RESID 24 (R): HA 4.214 4.214 4.247 -0.033 RESID 24 (R): CA 53.271 53.271 55.466 -2.195 RESID 24 (R): CB 27.388 27.388 30.869 -3.481 RESID 24 (R): H 7.366 7.366 7.727 -0.361 RESID 25 (T): N 119.016 119.016 115.464 3.552 RESID 25 (T): HA 4.037 4.037 4.087 -0.050 RESID 25 (T): CA 62.031 62.031 64.924 -2.893 RESID 25 (T): CB 65.705 65.705 68.970 -3.265 RESID 25 (T): H 7.356 7.356 8.137 -0.781 RESID 26 (S): N 124.554 124.554 113.579 10.975 RESID 26 (S): HA 4.834 4.834 4.205 0.629 RESID 26 (S): CA 52.978 52.978 58.470 -5.492 RESID 26 (S): CB 61.637 61.637 62.942 -1.305 RESID 26 (S): H 8.404 8.404 7.835 0.569 RESID 27 (P): HA 4.041 4.041 4.287 -0.246 RESID 27 (P): CA 63.077 63.077 65.478 -2.401 RESID 28 (D): N 115.821 115.821 117.521 -1.700 RESID 28 (D): HA 4.373 4.373 4.476 -0.103 RESID 28 (D): CA 54.581 54.581 57.657 -3.076 RESID 28 (D): CB 38.215 38.215 40.712 -2.497 RESID 28 (D): H 8.022 8.022 8.600 -0.578 RESID 29 (T): N 118.403 118.403 116.203 2.200 RESID 29 (T): HA 3.898 3.898 4.047 -0.149 RESID 29 (T): CA 63.704 63.704 66.078 -2.374 RESID 29 (T): CB 65.555 65.555 68.809 -3.254 RESID 29 (T): H 7.791 7.791 7.614 0.177 RESID 30 (L): N 119.247 119.247 121.339 -2.092 RESID 30 (L): HA 4.038 4.038 4.190 -0.152 RESID 30 (L): CA 55.100 55.100 57.855 -2.755 RESID 30 (L): CB 39.802 39.802 41.649 -1.847 RESID 30 (L): H 7.607 7.607 7.653 -0.046 RESID 31 (R): N 118.798 118.798 119.377 -0.579 RESID 31 (R): HA 3.640 3.640 4.099 -0.459 RESID 31 (R): CA 58.315 58.315 59.016 -0.701 RESID 31 (R): CB 27.554 27.554 29.848 -2.294 RESID 31 (R): H 8.547 8.547 8.098 0.449 RESID 32 (R): N 116.038 116.038 117.592 -1.554 RESID 32 (R): HA 4.062 4.062 4.318 -0.256 RESID 32 (R): CA 56.686 56.686 58.479 -1.793 RESID 32 (R): H 7.732 7.732 7.743 -0.011 RESID 33 (V): N 115.825 115.825 118.067 -2.242 RESID 33 (V): HA 3.844 3.844 3.954 -0.110 RESID 33 (V): CA 62.730 62.730 64.204 -1.474 RESID 33 (V): CB 29.490 29.490 32.297 -2.807 RESID 33 (V): H 7.837 7.837 7.529 0.308 RESID 34 (F): N 116.175 116.175 116.753 -0.578 RESID 34 (F): HA 4.497 4.497 4.897 -0.400 RESID 34 (F): CA 60.254 60.254 59.429 0.825 RESID 34 (F): CB 36.260 36.260 41.221 -4.961 RESID 34 (F): H 8.194 8.194 7.752 0.442 RESID 35 (E): N 119.377 119.377 121.231 -1.854 RESID 35 (E): HA 5.049 5.049 4.188 0.861 RESID 35 (E): CA 54.911 54.911 58.933 -4.022 RESID 35 (E): CB 26.222 26.222 28.818 -2.596 RESID 35 (E): H 8.669 8.669 8.897 -0.228 RESID 36 (K): N 118.371 118.371 118.704 -0.333 RESID 36 (K): HA 3.872 3.872 4.027 -0.155 RESID 36 (K): CA 55.479 55.479 58.355 -2.877 RESID 36 (K): CB 29.220 29.220 31.483 -2.263 RESID 36 (K): H 6.866 6.866 8.240 -1.374 RESID 37 (Y): N 115.053 115.053 118.345 -3.292 RESID 37 (Y): HA 4.313 4.313 4.361 -0.048 RESID 37 (Y): CA 56.131 56.131 59.976 -3.845 RESID 37 (Y): CB 36.762 36.762 39.145 -2.384 RESID 37 (Y): H 7.637 7.637 7.764 -0.127 RESID 38 (G): N 104.732 104.732 105.716 -0.984 RESID 38 (G): CA 41.693 41.693 45.315 -3.622 RESID 38 (G): H 7.353 7.353 7.964 -0.611 RESID 39 (R): N 115.823 115.823 118.989 -3.166 RESID 39 (R): HA 4.326 4.326 4.511 -0.185 RESID 39 (R): CA 54.564 54.564 54.792 -0.228 RESID 39 (R): CB 27.851 27.851 33.057 -5.206 RESID 39 (R): H 7.975 7.975 8.123 -0.148 RESID 40 (V): N 129.287 129.287 120.421 8.866 RESID 40 (V): HA 3.691 3.691 3.497 0.194 RESID 40 (V): CA 59.277 59.277 60.737 -1.460 RESID 40 (V): CB 30.718 30.718 33.484 -2.766 RESID 40 (V): H 8.826 8.826 8.476 0.350 RESID 41 (G): N 115.247 115.247 114.992 0.255 RESID 41 (G): CA 43.210 43.210 45.893 -2.683 RESID 41 (G): H 9.023 9.023 8.170 0.853 RESID 42 (D): N 117.313 117.313 118.817 -1.504 RESID 42 (D): HA 4.647 4.647 4.836 -0.189 RESID 42 (D): CB 41.581 41.581 44.577 -2.996 RESID 42 (D): H 7.375 7.375 8.210 -0.835 RESID 43 (V): N 121.209 121.209 122.829 -1.620 RESID 43 (V): HA 4.643 4.643 4.321 0.322 RESID 43 (V): CB 32.042 32.042 33.816 -1.774 RESID 43 (V): H 7.799 7.799 8.479 -0.680 RESID 44 (Y): N 127.478 127.478 126.434 1.044 RESID 44 (Y): HA 5.054 5.054 4.809 0.245 RESID 44 (Y): CA 52.893 52.893 56.479 -3.586 RESID 44 (Y): CB 38.774 38.774 41.029 -2.255 RESID 44 (Y): H 9.056 9.056 8.079 0.977 RESID 45 (I): N 128.848 128.848 119.978 8.870 RESID 45 (I): HA 4.397 4.397 4.272 0.125 RESID 45 (I): CA 55.655 55.655 57.125 -1.470 RESID 45 (I): CB 36.370 36.370 39.909 -3.539 RESID 45 (I): H 8.484 8.484 8.488 -0.004 RESID 46 (P): HA 4.059 4.059 4.694 -0.635 RESID 46 (P): CA 59.761 59.761 62.532 -2.771 RESID 47 (R): N 119.796 119.796 119.830 -0.034 RESID 47 (R): HA 4.436 4.436 4.104 0.332 RESID 47 (R): CB 29.974 29.974 30.765 -0.791 RESID 47 (R): H 8.131 8.131 7.996 0.135 RESID 48 (D): N 122.427 122.427 119.480 2.947 RESID 48 (D): HA 4.437 4.437 4.468 -0.031 RESID 48 (D): CA 51.648 51.648 54.853 -3.205 RESID 48 (D): CB 40.354 40.354 41.997 -1.643 RESID 48 (D): H 8.511 8.511 8.055 0.456 RESID 49 (R): N 124.150 124.150 119.908 4.242 RESID 49 (R): HA 3.999 3.999 4.381 -0.382 RESID 49 (R): CB 27.658 27.658 31.951 -4.293 RESID 49 (R): H 8.546 8.546 8.318 0.228 RESID 50 (Y): N 118.236 118.236 115.507 2.729 RESID 50 (Y): HA 4.653 4.653 4.947 -0.294 RESID 50 (Y): CB 35.932 35.932 38.837 -2.905 RESID 50 (Y): H 8.376 8.376 8.619 -0.243 RESID 51 (T): N 111.445 111.445 111.956 -0.511 RESID 51 (T): HA 4.306 4.306 4.701 -0.395 RESID 51 (T): CA 59.280 59.280 59.804 -0.524 RESID 51 (T): CB 67.748 67.748 71.222 -3.474 RESID 51 (T): H 8.790 8.790 7.461 1.329 RESID 52 (K): N 115.778 115.778 120.401 -4.623 RESID 52 (K): HA 3.986 3.986 4.528 -0.542 RESID 52 (K): CA 55.190 55.190 55.488 -0.298 RESID 52 (K): H 7.947 7.947 8.636 -0.689 RESID 53 (E): N 118.931 118.931 116.289 2.642 RESID 53 (E): HA 4.322 4.322 4.770 -0.448 RESID 53 (E): CB 28.361 28.361 31.985 -3.624 RESID 53 (E): H 7.881 7.881 7.543 0.338 RESID 54 (S): N 116.268 116.268 114.015 2.253 RESID 54 (S): HA 4.324 4.324 4.854 -0.530 RESID 54 (S): CA 55.543 55.543 56.588 -1.045 RESID 54 (S): CB 61.291 61.291 66.572 -5.281 RESID 54 (S): H 8.472 8.472 8.377 0.095 RESID 55 (R): N 121.084 121.084 119.216 1.868 RESID 55 (R): HA 4.333 4.333 4.343 -0.010 RESID 55 (R): CB 28.239 28.239 30.348 -2.109 RESID 55 (R): H 8.121 8.121 8.587 -0.466 RESID 56 (G): CA 43.195 43.195 44.969 -1.774 RESID 56 (G): H 8.334 8.334 8.035 0.299 RESID 57 (F): N 113.361 113.361 114.610 -1.249 RESID 57 (F): HA 5.663 5.663 5.006 0.657 RESID 57 (F): CA 51.884 51.884 55.207 -3.323 RESID 57 (F): CB 39.460 39.460 40.449 -0.989 RESID 57 (F): H 6.980 6.980 7.616 -0.636 RESID 58 (A): N 118.350 118.350 123.172 -4.822 RESID 58 (A): HA 4.816 4.816 4.510 0.306 RESID 58 (A): CA 47.169 47.169 50.603 -3.434 RESID 58 (A): CB 23.281 23.281 21.320 1.961 RESID 58 (A): H 8.854 8.854 8.101 0.753 RESID 59 (F): N 116.210 116.210 118.818 -2.608 RESID 59 (F): HA 5.791 5.791 4.686 1.105 RESID 59 (F): CA 53.739 53.739 56.493 -2.754 RESID 59 (F): CB 38.926 38.926 41.124 -2.198 RESID 59 (F): H 9.011 9.011 8.002 1.009 RESID 60 (V): N 123.082 123.082 121.674 1.408 RESID 60 (V): HA 4.347 4.347 4.322 0.025 RESID 60 (V): CA 58.696 58.696 61.773 -3.077 RESID 60 (V): CB 31.593 31.593 32.935 -1.343 RESID 60 (V): H 8.878 8.878 7.616 1.262 RESID 61 (R): N 125.689 125.689 126.039 -0.350 RESID 61 (R): HA 5.232 5.232 5.317 -0.085 RESID 61 (R): CA 52.185 52.185 54.379 -2.194 RESID 61 (R): H 8.649 8.649 9.014 -0.365 RESID 62 (F): N 123.552 123.552 123.375 0.177 RESID 62 (F): HA 4.829 4.829 4.691 0.138 RESID 62 (F): CA 54.999 54.999 55.286 -0.287 RESID 62 (F): CB 39.483 39.483 41.463 -1.980 RESID 62 (F): H 9.152 9.152 8.498 0.654 RESID 63 (H): N 119.487 119.487 117.779 1.708 RESID 63 (H): HA 4.401 4.401 4.708 -0.307 RESID 63 (H): CB 27.417 27.417 30.502 -3.085 RESID 63 (H): H 7.904 7.904 7.987 -0.083 RESID 64 (D): N 119.624 119.624 120.004 -0.380 RESID 64 (D): HA 5.032 5.032 4.913 0.119 RESID 64 (D): CA 50.238 50.238 53.309 -3.071 RESID 64 (D): CB 41.570 41.570 42.787 -1.217 RESID 64 (D): H 9.103 9.103 7.925 1.178 RESID 65 (K): N 127.479 127.479 125.754 1.725 RESID 65 (K): HA 3.860 3.860 4.076 -0.216 RESID 65 (K): CA 57.124 57.124 58.684 -1.560 RESID 65 (K): CB 30.285 30.285 32.319 -2.034 RESID 65 (K): H 8.743 8.743 8.834 -0.091 RESID 66 (R): N 118.795 118.795 118.898 -0.103 RESID 66 (R): HA 4.063 4.063 4.214 -0.151 RESID 66 (R): CA 56.060 56.060 58.375 -2.315 RESID 66 (R): CB 26.773 26.773 29.513 -2.740 RESID 66 (R): H 8.604 8.604 8.928 -0.324 RESID 67 (D): N 119.686 119.686 119.083 0.603 RESID 67 (D): HA 4.202 4.202 4.639 -0.437 RESID 67 (D): CA 54.218 54.218 57.381 -3.163 RESID 67 (D): CB 38.074 38.074 40.533 -2.459 RESID 67 (D): H 7.105 7.105 7.975 -0.870 RESID 68 (A): N 119.709 119.709 122.743 -3.034 RESID 68 (A): HA 2.826 2.826 3.671 -0.845 RESID 68 (A): CA 51.679 51.679 54.884 -3.205 RESID 68 (A): CB 15.590 15.590 18.479 -2.889 RESID 68 (A): H 6.848 6.848 8.020 -1.172 RESID 69 (E): N 117.431 117.431 119.488 -2.057 RESID 69 (E): HA 3.655 3.655 3.949 -0.294 RESID 69 (E): CA 57.169 57.169 59.942 -2.773 RESID 69 (E): CB 26.500 26.500 29.357 -2.857 RESID 69 (E): H 8.008 8.008 7.926 0.082 RESID 70 (D): N 120.512 120.512 119.247 1.265 RESID 70 (D): HA 4.266 4.266 4.398 -0.132 RESID 70 (D): CB 37.517 37.517 40.473 -2.956 RESID 70 (D): H 8.022 8.022 7.706 0.316 RESID 71 (A): N 122.325 122.325 121.985 0.340 RESID 71 (A): HA 2.785 2.785 2.630 0.155 RESID 71 (A): CA 51.734 51.734 54.506 -2.772 RESID 71 (A): CB 17.148 17.148 18.366 -1.218 RESID 71 (A): H 8.109 8.109 7.359 0.750 RESID 72 (M): N 118.595 118.595 118.020 0.575 RESID 72 (M): HA 3.657 3.657 4.113 -0.456 RESID 72 (M): CA 57.163 57.163 58.592 -1.429 RESID 72 (M): CB 30.248 30.248 32.776 -2.528 RESID 72 (M): H 8.293 8.293 7.981 0.312 RESID 73 (D): N 117.126 117.126 118.096 -0.970 RESID 73 (D): HA 4.324 4.324 4.407 -0.083 RESID 73 (D): CA 54.048 54.048 55.573 -1.525 RESID 73 (D): CB 38.348 38.348 41.069 -2.721 RESID 73 (D): H 7.784 7.784 8.000 -0.216 RESID 74 (A): N 117.971 117.971 116.394 1.577 RESID 74 (A): HA 4.111 4.111 4.478 -0.367 RESID 74 (A): CA 51.374 51.374 52.272 -0.898 RESID 74 (A): CB 17.653 17.653 20.447 -2.794 RESID 74 (A): H 7.366 7.366 7.357 0.009 RESID 75 (M): N 112.248 112.248 115.525 -3.277 RESID 75 (M): HA 4.756 4.756 4.622 0.134 RESID 75 (M): CA 50.696 50.696 54.255 -3.559 RESID 75 (M): H 8.077 8.077 7.462 0.615 RESID 76 (D): N 120.144 120.144 121.342 -1.198 RESID 76 (D): HA 4.413 4.413 4.446 -0.033 RESID 76 (D): CA 54.930 54.930 55.859 -0.929 RESID 76 (D): CB 38.580 38.580 41.114 -2.534 RESID 76 (D): H 7.915 7.915 7.816 0.099 RESID 77 (G): N 117.810 117.810 113.734 4.076 RESID 77 (G): CA 42.848 42.848 45.944 -3.096 RESID 77 (G): H 8.680 8.680 8.721 -0.041 RESID 78 (A): N 123.748 123.748 121.700 2.048 RESID 78 (A): HA 4.327 4.327 4.368 -0.041 RESID 78 (A): CA 48.968 48.968 50.858 -1.890 RESID 78 (A): CB 17.479 17.479 19.346 -1.867 RESID 78 (A): H 7.918 7.918 7.414 0.504 RESID 79 (V): N 118.622 118.622 117.744 0.878 RESID 79 (V): HA 4.640 4.640 3.798 0.842 RESID 79 (V): CB 29.622 29.622 31.552 -1.930 RESID 79 (V): H 8.091 8.091 7.835 0.256 RESID 80 (L): N 129.451 129.451 124.328 5.123 RESID 80 (L): HA 4.545 4.545 4.209 0.336 RESID 80 (L): CA 51.948 51.948 56.798 -4.850 RESID 80 (L): CB 42.680 42.680 41.923 0.757 RESID 80 (L): H 8.875 8.875 8.378 0.497 RESID 81 (D): N 129.610 129.610 117.827 11.783 RESID 81 (D): HA 4.233 4.233 4.662 -0.429 RESID 81 (D): CA 52.275 52.275 54.407 -2.132 RESID 81 (D): CB 37.258 37.258 41.644 -4.386 RESID 81 (D): H 9.445 9.445 7.992 1.453 RESID 82 (G): N 100.657 100.657 106.778 -6.121 RESID 82 (G): CA 42.885 42.885 45.266 -2.381 RESID 82 (G): H 8.008 8.008 8.250 -0.242 RESID 83 (R): N 120.179 120.179 118.380 1.799 RESID 83 (R): HA 4.546 4.546 4.652 -0.106 RESID 83 (R): CA 50.948 50.948 56.104 -5.156 RESID 83 (R): CB 30.568 30.568 31.766 -1.198 RESID 83 (R): H 7.499 7.499 8.221 -0.722 RESID 84 (E): N 121.274 121.274 118.702 2.572 RESID 84 (E): HA 4.319 4.319 4.128 0.191 RESID 84 (E): CA 53.017 53.017 56.685 -3.668 RESID 84 (E): CB 27.189 27.189 29.410 -2.221 RESID 84 (E): H 8.369 8.369 8.071 0.298 RESID 85 (L): N 128.104 128.104 123.563 4.541 RESID 85 (L): HA 4.550 4.550 4.205 0.345 RESID 85 (L): CA 51.786 51.786 56.712 -4.926 RESID 85 (L): CB 40.888 40.888 42.872 -1.984 RESID 85 (L): H 9.356 9.356 8.374 0.982 RESID 86 (R): N 121.349 121.349 118.580 2.769 RESID 86 (R): HA 5.154 5.154 5.019 0.135 RESID 86 (R): CA 51.649 51.649 53.986 -2.337 RESID 86 (R): CB 29.575 29.575 33.778 -4.203 RESID 86 (R): H 7.677 7.677 8.259 -0.582 RESID 87 (V): N 126.888 126.888 122.153 4.735 RESID 87 (V): HA 5.141 5.141 4.963 0.178 RESID 87 (V): CA 58.525 58.525 61.222 -2.697 RESID 87 (V): CB 31.933 31.933 35.486 -3.553 RESID 87 (V): H 9.435 9.435 9.121 0.314 RESID 88 (Q): N 122.184 122.184 120.725 1.459 RESID 88 (Q): HA 4.935 4.935 4.904 0.031 RESID 88 (Q): CA 50.990 50.990 54.030 -3.040 RESID 88 (Q): CB 31.360 31.360 32.474 -1.114 RESID 88 (Q): H 8.520 8.520 9.127 -0.607 RESID 89 (M): N 122.187 122.187 120.209 1.978 RESID 89 (M): HA 4.660 4.660 4.295 0.365 RESID 89 (M): CB 29.398 29.398 31.775 -2.377 RESID 89 (M): H 8.699 8.699 8.912 -0.213 RESID 90 (A): N 127.406 127.406 127.082 0.324 RESID 90 (A): HA 4.449 4.449 4.082 0.367 RESID 90 (A): CA 49.582 49.582 52.557 -2.975 RESID 90 (A): CB 17.798 17.798 20.005 -2.207 RESID 90 (A): H 8.592 8.592 8.688 -0.096 RESID 91 (R): N 119.981 119.981 114.388 5.593 RESID 91 (R): HA 4.319 4.319 3.820 0.499 RESID 91 (R): CA 53.218 53.218 57.427 -4.209 RESID 91 (R): CB 28.634 28.634 27.689 0.945 RESID 91 (R): H 8.299 8.299 7.896 0.403 RESID 92 (Y): N 121.757 121.757 116.436 5.321 RESID 92 (Y): HA 4.466 4.466 4.788 -0.322 RESID 92 (Y): CA 55.090 55.090 56.400 -1.310 RESID 92 (Y): CB 36.470 36.470 38.770 -2.300 RESID 92 (Y): H 8.182 8.182 8.061 0.121 RESID 93 (G): N 110.707 110.707 107.073 3.634 RESID 93 (G): CA 42.342 42.342 45.622 -3.280 RESID 93 (G): H 7.969 7.969 7.554 0.415 RESID 94 (R): N 121.504 121.504 120.919 0.585 RESID 94 (R): HA 4.465 4.465 4.733 -0.268 RESID 94 (R): CA 51.049 51.049 53.701 -2.652 RESID 94 (R): H 7.930 7.930 8.373 -0.443 RESID 97 (D): N 120.004 120.004 117.748 2.256 RESID 97 (D): H 8.289 8.289 8.636 -0.347 RESID 98 (S): N 115.594 115.594 112.729 2.865 RESID 98 (S): HA 4.348 4.348 4.855 -0.507 RESID 98 (S): CB 61.181 61.181 66.176 -4.995 RESID 98 (S): H 8.128 8.128 8.041 0.087 RESID 99 (H): CB 27.069 27.069 30.537 -3.468 RESID 99 (H): H 8.290 8.290 9.062 -0.772 RESID 100 (H): N 120.371 120.371 116.505 3.866 RESID 100 (H): CB 27.050 27.050 30.651 -3.601 RESID 100 (H): H 7.251 7.251 8.448 -1.197 N HA C CA CB H RESID 3 (Y): 7.478 -1.005 ----- -1.477 -4.542 0.230 RESID 4 (G): 2.886 ----- ----- -2.857 ----- -0.618 RESID 5 (R): 2.835 -0.229 ----- -1.978 -1.780 0.131 RESID 8 (P): ----- -0.265 ----- -2.313 -3.770 ----- RESID 9 (D): 2.538 -0.093 ----- ----- -4.276 -0.331 RESID 10 (V): 3.406 0.362 ----- -3.291 -0.885 0.148 RESID 11 (E): 3.438 -0.034 ----- -3.223 -1.941 -0.516 RESID 12 (G): 3.763 ----- ----- -2.142 ----- 0.346 RESID 13 (M): -2.209 -0.307 ----- ----- -5.013 0.427 RESID 14 (T): 0.203 -0.286 ----- -0.927 -3.905 0.187 RESID 15 (S): 7.316 0.823 ----- -3.709 -1.098 0.202 RESID 16 (L): -0.687 0.620 ----- -2.840 -2.875 0.865 RESID 17 (K): -0.066 -0.526 ----- -1.982 -3.696 0.565 RESID 18 (V): 4.466 -0.093 ----- -2.429 -4.879 1.239 RESID 19 (D): 0.488 0.257 ----- -2.020 -2.208 0.416 RESID 20 (N): -3.712 -0.210 ----- -3.035 -3.166 0.035 RESID 21 (L): -6.756 -0.376 ----- -2.524 -4.645 -0.990 RESID 22 (T): -2.624 ----- ----- ----- -1.577 -0.267 RESID 23 (Y): 5.795 0.098 ----- -2.854 -1.760 0.515 RESID 24 (R): -3.302 -0.033 ----- -2.195 -3.481 -0.361 RESID 25 (T): 3.552 -0.050 ----- -2.893 -3.265 -0.781 RESID 26 (S): 10.975 0.629 ----- -5.492 -1.305 0.569 RESID 27 (P): ----- -0.246 ----- -2.401 ----- ----- RESID 28 (D): -1.700 -0.103 ----- -3.076 -2.497 -0.578 RESID 29 (T): 2.200 -0.149 ----- -2.374 -3.254 0.177 RESID 30 (L): -2.092 -0.152 ----- -2.755 -1.847 -0.046 RESID 31 (R): -0.579 -0.459 ----- -0.701 -2.294 0.449 RESID 32 (R): -1.554 -0.256 ----- -1.793 ----- -0.011 RESID 33 (V): -2.242 -0.110 ----- -1.474 -2.807 0.308 RESID 34 (F): -0.578 -0.400 ----- 0.825 -4.961 0.442 RESID 35 (E): -1.854 0.861 ----- -4.022 -2.596 -0.228 RESID 36 (K): -0.333 -0.155 ----- -2.877 -2.263 -1.374 RESID 37 (Y): -3.292 -0.048 ----- -3.845 -2.384 -0.127 RESID 38 (G): -0.984 ----- ----- -3.622 ----- -0.611 RESID 39 (R): -3.166 -0.185 ----- -0.228 -5.206 -0.148 RESID 40 (V): 8.866 0.194 ----- -1.460 -2.766 0.350 RESID 41 (G): 0.255 ----- ----- -2.683 ----- 0.853 RESID 42 (D): -1.504 -0.189 ----- ----- -2.996 -0.835 RESID 43 (V): -1.620 0.322 ----- ----- -1.774 -0.680 RESID 44 (Y): 1.044 0.245 ----- -3.586 -2.255 0.977 RESID 45 (I): 8.870 0.125 ----- -1.470 -3.539 -0.004 RESID 46 (P): ----- -0.635 ----- -2.771 ----- ----- RESID 47 (R): -0.034 0.332 ----- ----- -0.791 0.135 RESID 48 (D): 2.947 -0.031 ----- -3.205 -1.643 0.456 RESID 49 (R): 4.242 -0.382 ----- ----- -4.293 0.228 RESID 50 (Y): 2.729 -0.294 ----- ----- -2.905 -0.243 RESID 51 (T): -0.511 -0.395 ----- -0.524 -3.474 1.329 RESID 52 (K): -4.623 -0.542 ----- -0.298 ----- -0.689 RESID 53 (E): 2.642 -0.448 ----- ----- -3.624 0.338 RESID 54 (S): 2.253 -0.530 ----- -1.045 -5.281 0.095 RESID 55 (R): 1.868 -0.010 ----- ----- -2.109 -0.466 RESID 56 (G): ----- ----- ----- -1.774 ----- 0.299 RESID 57 (F): -1.249 0.657 ----- -3.323 -0.989 -0.636 RESID 58 (A): -4.822 0.306 ----- -3.434 1.961 0.753 RESID 59 (F): -2.608 1.105 ----- -2.754 -2.198 1.009 RESID 60 (V): 1.408 0.025 ----- -3.077 -1.343 1.262 RESID 61 (R): -0.350 -0.085 ----- -2.194 ----- -0.365 RESID 62 (F): 0.177 0.138 ----- -0.287 -1.980 0.654 RESID 63 (H): 1.708 -0.307 ----- ----- -3.085 -0.083 RESID 64 (D): -0.380 0.119 ----- -3.071 -1.217 1.178 RESID 65 (K): 1.725 -0.216 ----- -1.560 -2.034 -0.091 RESID 66 (R): -0.103 -0.151 ----- -2.315 -2.740 -0.324 RESID 67 (D): 0.603 -0.437 ----- -3.163 -2.459 -0.870 RESID 68 (A): -3.034 -0.845 ----- -3.205 -2.889 -1.172 RESID 69 (E): -2.057 -0.294 ----- -2.773 -2.857 0.082 RESID 70 (D): 1.265 -0.132 ----- ----- -2.956 0.316 RESID 71 (A): 0.340 0.155 ----- -2.772 -1.218 0.750 RESID 72 (M): 0.575 -0.456 ----- -1.429 -2.528 0.312 RESID 73 (D): -0.970 -0.083 ----- -1.525 -2.721 -0.216 RESID 74 (A): 1.577 -0.367 ----- -0.898 -2.794 0.009 RESID 75 (M): -3.277 0.134 ----- -3.559 ----- 0.615 RESID 76 (D): -1.198 -0.033 ----- -0.929 -2.534 0.099 RESID 77 (G): 4.076 ----- ----- -3.096 ----- -0.041 RESID 78 (A): 2.048 -0.041 ----- -1.890 -1.867 0.504 RESID 79 (V): 0.878 0.842 ----- ----- -1.930 0.256 RESID 80 (L): 5.123 0.336 ----- -4.850 0.757 0.497 RESID 81 (D): 11.783 -0.429 ----- -2.132 -4.386 1.453 RESID 82 (G): -6.121 ----- ----- -2.381 ----- -0.242 RESID 83 (R): 1.799 -0.106 ----- -5.156 -1.198 -0.722 RESID 84 (E): 2.572 0.191 ----- -3.668 -2.221 0.298 RESID 85 (L): 4.541 0.345 ----- -4.926 -1.984 0.982 RESID 86 (R): 2.769 0.135 ----- -2.337 -4.203 -0.582 RESID 87 (V): 4.735 0.178 ----- -2.697 -3.553 0.314 RESID 88 (Q): 1.459 0.031 ----- -3.040 -1.114 -0.607 RESID 89 (M): 1.978 0.365 ----- ----- -2.377 -0.213 RESID 90 (A): 0.324 0.367 ----- -2.975 -2.207 -0.096 RESID 91 (R): 5.593 0.499 ----- -4.209 0.945 0.403 RESID 92 (Y): 5.321 -0.322 ----- -1.310 -2.300 0.121 RESID 93 (G): 3.634 ----- ----- -3.280 ----- 0.415 RESID 94 (R): 0.585 -0.268 ----- -2.652 ----- -0.443 RESID 97 (D): 2.256 ----- ----- ----- ----- -0.347 RESID 98 (S): 2.865 -0.507 ----- ----- -4.995 0.087 RESID 99 (H): ----- ----- ----- ----- -3.468 -0.772 RESID 100 (H): 3.866 ----- ----- ----- -3.601 -1.197 DATA CS_STAT_INFO N RMS: 3.630 ppm Count: 90 Average Difference: -1.119 +/- 3.472 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 99 Average Difference: 0.044 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.760 ppm Count: 76 Average Difference: 2.503 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 2.961 ppm Count: 79 Average Difference: 2.631 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 92 Average Difference: -0.063 +/- 0.594 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.240 116.240 118.122 -1.882 RESID 2 (S): HA 4.389 4.389 4.795 -0.406 RESID 2 (S): CB 61.141 61.141 64.868 -3.727 RESID 2 (S): H 8.111 8.111 8.871 -0.760 RESID 3 (Y): N 121.776 121.776 115.845 5.931 RESID 3 (Y): HA 4.545 4.545 4.879 -0.334 RESID 3 (Y): CA 55.295 55.295 58.061 -2.766 RESID 3 (Y): CB 36.113 36.113 39.172 -3.059 RESID 3 (Y): H 8.062 8.062 7.988 0.074 RESID 4 (G): N 110.102 110.102 108.798 1.304 RESID 4 (G): CA 42.578 42.578 45.215 -2.638 RESID 4 (G): H 8.221 8.221 8.520 -0.299 RESID 5 (R): N 121.307 121.307 120.119 1.188 RESID 5 (R): HA 4.582 4.582 4.822 -0.240 RESID 5 (R): CA 51.020 51.020 54.208 -3.188 RESID 5 (R): CB 27.731 27.731 31.129 -3.398 RESID 5 (R): H 7.967 7.967 8.073 -0.106 RESID 8 (P): HA 4.331 4.331 4.356 -0.025 RESID 8 (P): CA 60.519 60.519 64.663 -4.144 RESID 8 (P): CB 29.290 29.290 32.132 -2.842 RESID 9 (D): N 119.234 119.234 115.774 3.460 RESID 9 (D): HA 4.542 4.542 4.602 -0.060 RESID 9 (D): CB 38.419 38.419 40.807 -2.388 RESID 9 (D): H 8.260 8.260 8.211 0.049 RESID 10 (V): N 119.005 119.005 117.437 1.568 RESID 10 (V): HA 4.031 4.031 3.892 0.139 RESID 10 (V): CA 60.068 60.068 63.380 -3.312 RESID 10 (V): CB 29.848 29.848 31.040 -1.192 RESID 10 (V): H 7.903 7.903 7.705 0.198 RESID 11 (E): N 122.556 122.556 119.918 2.638 RESID 11 (E): HA 4.132 4.132 4.119 0.013 RESID 11 (E): CA 54.758 54.758 57.875 -3.117 RESID 11 (E): CB 27.210 27.210 29.188 -1.978 RESID 11 (E): H 8.304 8.304 8.548 -0.244 RESID 12 (G): N 108.250 108.250 106.316 1.934 RESID 12 (G): CA 42.772 42.772 45.283 -2.511 RESID 12 (G): H 8.187 8.187 7.908 0.279 RESID 13 (M): N 118.678 118.678 117.756 0.922 RESID 13 (M): HA 4.606 4.606 4.983 -0.377 RESID 13 (M): CB 30.713 30.713 33.473 -2.760 RESID 13 (M): H 7.798 7.798 7.698 0.100 RESID 14 (T): N 116.971 116.971 116.610 0.361 RESID 14 (T): HA 4.469 4.469 4.105 0.364 RESID 14 (T): CA 60.072 60.072 65.185 -5.113 RESID 14 (T): CB 67.533 67.533 68.825 -1.292 RESID 14 (T): H 8.693 8.693 8.288 0.405 RESID 15 (S): N 121.549 121.549 116.340 5.209 RESID 15 (S): HA 5.369 5.369 5.097 0.272 RESID 15 (S): CA 55.530 55.530 60.014 -4.484 RESID 15 (S): CB 62.465 62.465 64.189 -1.724 RESID 15 (S): H 8.813 8.813 7.936 0.877 RESID 16 (L): N 122.760 122.760 124.343 -1.583 RESID 16 (L): HA 5.115 5.115 4.622 0.493 RESID 16 (L): CA 50.197 50.197 53.992 -3.795 RESID 16 (L): CB 41.621 41.621 44.486 -2.865 RESID 16 (L): H 9.287 9.287 8.315 0.972 RESID 17 (K): N 123.384 123.384 128.295 -4.911 RESID 17 (K): HA 4.794 4.794 5.538 -0.744 RESID 17 (K): CA 52.581 52.581 53.776 -1.195 RESID 17 (K): CB 32.253 32.253 34.806 -2.553 RESID 17 (K): H 9.240 9.240 9.082 0.158 RESID 18 (V): N 129.496 129.496 125.374 4.122 RESID 18 (V): HA 4.765 4.765 4.871 -0.106 RESID 18 (V): CA 58.230 58.230 60.984 -2.754 RESID 18 (V): CB 30.753 30.753 35.654 -4.901 RESID 18 (V): H 9.194 9.194 7.819 1.375 RESID 19 (D): N 126.148 126.148 124.339 1.809 RESID 19 (D): HA 5.298 5.298 5.153 0.145 RESID 19 (D): CA 50.063 50.063 52.373 -2.310 RESID 19 (D): CB 42.733 42.733 44.946 -2.212 RESID 19 (D): H 9.382 9.382 8.942 0.440 RESID 20 (N): N 113.840 113.840 116.984 -3.144 RESID 20 (N): HA 4.458 4.458 4.614 -0.156 RESID 20 (N): CA 51.127 51.127 54.265 -3.138 RESID 20 (N): CB 35.050 35.050 38.324 -3.274 RESID 20 (N): H 8.736 8.736 8.619 0.117 RESID 21 (L): N 115.267 115.267 120.936 -5.669 RESID 21 (L): HA 4.389 4.389 4.660 -0.271 RESID 21 (L): CA 51.169 51.169 53.262 -2.093 RESID 21 (L): CB 41.175 41.175 44.855 -3.680 RESID 21 (L): H 7.661 7.661 8.527 -0.866 RESID 22 (T): N 111.721 111.721 113.534 -1.813 RESID 22 (T): CB 68.066 68.066 69.833 -1.767 RESID 22 (T): H 8.377 8.377 8.411 -0.034 RESID 23 (Y): N 122.454 122.454 117.707 4.747 RESID 23 (Y): HA 4.308 4.308 4.154 0.154 RESID 23 (Y): CA 56.577 56.577 59.340 -2.763 RESID 23 (Y): CB 34.393 34.393 36.197 -1.804 RESID 23 (Y): H 8.601 8.601 8.051 0.550 RESID 24 (R): N 114.958 114.958 118.161 -3.203 RESID 24 (R): HA 4.214 4.214 4.231 -0.017 RESID 24 (R): CA 53.271 53.271 55.415 -2.144 RESID 24 (R): CB 27.388 27.388 30.896 -3.508 RESID 24 (R): H 7.366 7.366 7.710 -0.344 RESID 25 (T): N 119.016 119.016 115.516 3.500 RESID 25 (T): HA 4.037 4.037 4.073 -0.036 RESID 25 (T): CA 62.031 62.031 65.076 -3.046 RESID 25 (T): CB 65.705 65.705 68.956 -3.251 RESID 25 (T): H 7.356 7.356 8.101 -0.745 RESID 26 (S): N 124.554 124.554 113.984 10.570 RESID 26 (S): HA 4.834 4.834 4.223 0.611 RESID 26 (S): CA 52.978 52.978 58.273 -5.295 RESID 26 (S): CB 61.637 61.637 63.034 -1.397 RESID 26 (S): H 8.404 8.404 7.861 0.543 RESID 27 (P): HA 4.041 4.041 4.314 -0.273 RESID 27 (P): CA 63.077 63.077 65.136 -2.059 RESID 28 (D): N 115.821 115.821 118.676 -2.855 RESID 28 (D): HA 4.373 4.373 4.477 -0.104 RESID 28 (D): CA 54.581 54.581 57.914 -3.333 RESID 28 (D): CB 38.215 38.215 40.063 -1.848 RESID 28 (D): H 8.022 8.022 8.658 -0.636 RESID 29 (T): N 118.403 118.403 117.252 1.151 RESID 29 (T): HA 3.898 3.898 4.135 -0.237 RESID 29 (T): CA 63.704 63.704 66.280 -2.576 RESID 29 (T): CB 65.555 65.555 68.659 -3.104 RESID 29 (T): H 7.791 7.791 7.635 0.156 RESID 30 (L): N 119.247 119.247 120.856 -1.609 RESID 30 (L): HA 4.038 4.038 4.210 -0.172 RESID 30 (L): CA 55.100 55.100 57.659 -2.559 RESID 30 (L): CB 39.802 39.802 41.509 -1.707 RESID 30 (L): H 7.607 7.607 7.649 -0.042 RESID 31 (R): N 118.798 118.798 119.833 -1.035 RESID 31 (R): HA 3.640 3.640 4.135 -0.495 RESID 31 (R): CA 58.315 58.315 58.910 -0.595 RESID 31 (R): CB 27.554 27.554 29.513 -1.959 RESID 31 (R): H 8.547 8.547 7.859 0.688 RESID 32 (R): N 116.038 116.038 117.571 -1.533 RESID 32 (R): HA 4.062 4.062 4.338 -0.276 RESID 32 (R): CA 56.686 56.686 58.384 -1.698 RESID 32 (R): H 7.732 7.732 7.642 0.090 RESID 33 (V): N 115.825 115.825 118.187 -2.362 RESID 33 (V): HA 3.844 3.844 3.913 -0.069 RESID 33 (V): CA 62.730 62.730 64.618 -1.888 RESID 33 (V): CB 29.490 29.490 32.382 -2.892 RESID 33 (V): H 7.837 7.837 7.622 0.215 RESID 34 (F): N 116.175 116.175 116.506 -0.331 RESID 34 (F): HA 4.497 4.497 4.929 -0.432 RESID 34 (F): CA 60.254 60.254 59.687 0.567 RESID 34 (F): CB 36.260 36.260 41.276 -5.016 RESID 34 (F): H 8.194 8.194 7.651 0.543 RESID 35 (E): N 119.377 119.377 121.099 -1.722 RESID 35 (E): HA 5.049 5.049 4.090 0.959 RESID 35 (E): CA 54.911 54.911 59.046 -4.135 RESID 35 (E): CB 26.222 26.222 28.742 -2.520 RESID 35 (E): H 8.669 8.669 8.806 -0.137 RESID 36 (K): N 118.371 118.371 119.438 -1.067 RESID 36 (K): HA 3.872 3.872 3.990 -0.118 RESID 36 (K): CA 55.479 55.479 58.407 -2.928 RESID 36 (K): CB 29.220 29.220 31.357 -2.137 RESID 36 (K): H 6.866 6.866 8.224 -1.358 RESID 37 (Y): N 115.053 115.053 118.273 -3.220 RESID 37 (Y): HA 4.313 4.313 4.403 -0.090 RESID 37 (Y): CA 56.131 56.131 60.158 -4.027 RESID 37 (Y): CB 36.762 36.762 39.130 -2.368 RESID 37 (Y): H 7.637 7.637 7.775 -0.138 RESID 38 (G): N 104.732 104.732 105.705 -0.973 RESID 38 (G): CA 41.693 41.693 45.316 -3.623 RESID 38 (G): H 7.353 7.353 7.962 -0.609 RESID 39 (R): N 115.823 115.823 119.117 -3.294 RESID 39 (R): HA 4.326 4.326 4.452 -0.126 RESID 39 (R): CA 54.564 54.564 55.200 -0.636 RESID 39 (R): CB 27.851 27.851 33.084 -5.232 RESID 39 (R): H 7.975 7.975 8.087 -0.112 RESID 40 (V): N 129.287 129.287 120.543 8.744 RESID 40 (V): HA 3.691 3.691 3.448 0.243 RESID 40 (V): CA 59.277 59.277 61.120 -1.843 RESID 40 (V): CB 30.718 30.718 33.143 -2.425 RESID 40 (V): H 8.826 8.826 8.354 0.472 RESID 41 (G): N 115.247 115.247 113.820 1.427 RESID 41 (G): CA 43.210 43.210 46.126 -2.916 RESID 41 (G): H 9.023 9.023 8.219 0.804 RESID 42 (D): N 117.313 117.313 118.500 -1.187 RESID 42 (D): HA 4.647 4.647 4.818 -0.171 RESID 42 (D): CB 41.581 41.581 44.453 -2.872 RESID 42 (D): H 7.375 7.375 7.932 -0.557 RESID 43 (V): N 121.209 121.209 123.201 -1.992 RESID 43 (V): HA 4.643 4.643 4.318 0.325 RESID 43 (V): CB 32.042 32.042 33.664 -1.622 RESID 43 (V): H 7.799 7.799 8.463 -0.664 RESID 44 (Y): N 127.478 127.478 126.445 1.033 RESID 44 (Y): HA 5.054 5.054 4.828 0.226 RESID 44 (Y): CA 52.893 52.893 56.232 -3.339 RESID 44 (Y): CB 38.774 38.774 41.130 -2.356 RESID 44 (Y): H 9.056 9.056 8.082 0.974 RESID 45 (I): N 128.848 128.848 119.940 8.908 RESID 45 (I): HA 4.397 4.397 4.289 0.108 RESID 45 (I): CA 55.655 55.655 57.021 -1.366 RESID 45 (I): CB 36.370 36.370 39.941 -3.571 RESID 45 (I): H 8.484 8.484 8.505 -0.021 RESID 46 (P): HA 4.059 4.059 4.664 -0.605 RESID 46 (P): CA 59.761 59.761 62.530 -2.769 RESID 47 (R): N 119.796 119.796 121.323 -1.527 RESID 47 (R): HA 4.436 4.436 4.110 0.326 RESID 47 (R): CB 29.974 29.974 30.947 -0.973 RESID 47 (R): H 8.131 8.131 8.045 0.086 RESID 48 (D): N 122.427 122.427 119.033 3.394 RESID 48 (D): HA 4.437 4.437 4.446 -0.009 RESID 48 (D): CA 51.648 51.648 55.146 -3.498 RESID 48 (D): CB 40.354 40.354 41.473 -1.119 RESID 48 (D): H 8.511 8.511 8.198 0.313 RESID 49 (R): N 124.150 124.150 118.495 5.655 RESID 49 (R): HA 3.999 3.999 4.442 -0.443 RESID 49 (R): CB 27.658 27.658 31.743 -4.085 RESID 49 (R): H 8.546 8.546 8.613 -0.067 RESID 50 (Y): N 118.236 118.236 115.245 2.991 RESID 50 (Y): HA 4.653 4.653 5.048 -0.395 RESID 50 (Y): CB 35.932 35.932 38.983 -3.051 RESID 50 (Y): H 8.376 8.376 7.476 0.900 RESID 51 (T): N 111.445 111.445 115.091 -3.646 RESID 51 (T): HA 4.306 4.306 4.574 -0.268 RESID 51 (T): CA 59.280 59.280 60.745 -1.465 RESID 51 (T): CB 67.748 67.748 70.974 -3.225 RESID 51 (T): H 8.790 8.790 8.374 0.416 RESID 52 (K): N 115.778 115.778 118.350 -2.572 RESID 52 (K): HA 3.986 3.986 4.614 -0.628 RESID 52 (K): CA 55.190 55.190 56.034 -0.844 RESID 52 (K): H 7.947 7.947 8.464 -0.517 RESID 53 (E): N 118.931 118.931 117.664 1.267 RESID 53 (E): HA 4.322 4.322 4.803 -0.481 RESID 53 (E): CB 28.361 28.361 31.989 -3.628 RESID 53 (E): H 7.881 7.881 7.689 0.192 RESID 54 (S): N 116.268 116.268 112.147 4.121 RESID 54 (S): HA 4.324 4.324 4.823 -0.499 RESID 54 (S): CA 55.543 55.543 56.015 -0.472 RESID 54 (S): CB 61.291 61.291 66.269 -4.978 RESID 54 (S): H 8.472 8.472 8.185 0.287 RESID 55 (R): N 121.084 121.084 120.563 0.521 RESID 55 (R): HA 4.333 4.333 4.389 -0.056 RESID 55 (R): CB 28.239 28.239 29.938 -1.699 RESID 55 (R): H 8.121 8.121 8.959 -0.838 RESID 56 (G): CA 43.195 43.195 44.974 -1.779 RESID 56 (G): H 8.334 8.334 8.057 0.277 RESID 57 (F): N 113.361 113.361 114.265 -0.904 RESID 57 (F): HA 5.663 5.663 5.046 0.617 RESID 57 (F): CA 51.884 51.884 54.424 -2.540 RESID 57 (F): CB 39.460 39.460 40.745 -1.285 RESID 57 (F): H 6.980 6.980 7.408 -0.428 RESID 58 (A): N 118.350 118.350 123.649 -5.299 RESID 58 (A): HA 4.816 4.816 4.473 0.343 RESID 58 (A): CA 47.169 47.169 50.797 -3.628 RESID 58 (A): CB 23.281 23.281 20.987 2.294 RESID 58 (A): H 8.854 8.854 8.117 0.737 RESID 59 (F): N 116.210 116.210 118.798 -2.588 RESID 59 (F): HA 5.791 5.791 4.736 1.055 RESID 59 (F): CA 53.739 53.739 56.281 -2.542 RESID 59 (F): CB 38.926 38.926 40.810 -1.884 RESID 59 (F): H 9.011 9.011 8.060 0.951 RESID 60 (V): N 123.082 123.082 121.133 1.949 RESID 60 (V): HA 4.347 4.347 4.378 -0.031 RESID 60 (V): CA 58.696 58.696 61.747 -3.051 RESID 60 (V): CB 31.593 31.593 33.312 -1.719 RESID 60 (V): H 8.878 8.878 7.645 1.233 RESID 61 (R): N 125.689 125.689 124.673 1.016 RESID 61 (R): HA 5.232 5.232 5.223 0.009 RESID 61 (R): CA 52.185 52.185 55.050 -2.865 RESID 61 (R): H 8.649 8.649 9.031 -0.382 RESID 62 (F): N 123.552 123.552 125.642 -2.090 RESID 62 (F): HA 4.829 4.829 4.430 0.399 RESID 62 (F): CA 54.999 54.999 56.368 -1.369 RESID 62 (F): CB 39.483 39.483 40.212 -0.729 RESID 62 (F): H 9.152 9.152 8.499 0.653 RESID 63 (H): N 119.487 119.487 117.222 2.265 RESID 63 (H): HA 4.401 4.401 4.690 -0.289 RESID 63 (H): CB 27.417 27.417 30.527 -3.111 RESID 63 (H): H 7.904 7.904 7.909 -0.005 RESID 64 (D): N 119.624 119.624 120.127 -0.503 RESID 64 (D): HA 5.032 5.032 4.904 0.128 RESID 64 (D): CA 50.238 50.238 53.197 -2.959 RESID 64 (D): CB 41.570 41.570 42.711 -1.141 RESID 64 (D): H 9.103 9.103 7.923 1.180 RESID 65 (K): N 127.479 127.479 125.882 1.597 RESID 65 (K): HA 3.860 3.860 4.147 -0.287 RESID 65 (K): CA 57.124 57.124 58.812 -1.688 RESID 65 (K): CB 30.285 30.285 32.248 -1.963 RESID 65 (K): H 8.743 8.743 8.831 -0.088 RESID 66 (R): N 118.795 118.795 119.226 -0.431 RESID 66 (R): HA 4.063 4.063 4.449 -0.386 RESID 66 (R): CA 56.060 56.060 58.182 -2.122 RESID 66 (R): CB 26.773 26.773 29.538 -2.765 RESID 66 (R): H 8.604 8.604 8.932 -0.328 RESID 67 (D): N 119.686 119.686 119.224 0.462 RESID 67 (D): HA 4.202 4.202 4.631 -0.429 RESID 67 (D): CA 54.218 54.218 57.321 -3.103 RESID 67 (D): CB 38.074 38.074 40.485 -2.411 RESID 67 (D): H 7.105 7.105 7.964 -0.859 RESID 68 (A): N 119.709 119.709 122.966 -3.257 RESID 68 (A): HA 2.826 2.826 3.611 -0.785 RESID 68 (A): CA 51.679 51.679 54.819 -3.140 RESID 68 (A): CB 15.590 15.590 18.488 -2.898 RESID 68 (A): H 6.848 6.848 7.953 -1.105 RESID 69 (E): N 117.431 117.431 119.833 -2.402 RESID 69 (E): HA 3.655 3.655 3.878 -0.223 RESID 69 (E): CA 57.169 57.169 59.905 -2.736 RESID 69 (E): CB 26.500 26.500 29.496 -2.996 RESID 69 (E): H 8.008 8.008 8.198 -0.190 RESID 70 (D): N 120.512 120.512 118.655 1.857 RESID 70 (D): HA 4.266 4.266 4.432 -0.166 RESID 70 (D): CB 37.517 37.517 40.668 -3.151 RESID 70 (D): H 8.022 8.022 7.635 0.387 RESID 71 (A): N 122.325 122.325 122.046 0.279 RESID 71 (A): HA 2.785 2.785 2.641 0.144 RESID 71 (A): CA 51.734 51.734 54.511 -2.777 RESID 71 (A): CB 17.148 17.148 18.393 -1.246 RESID 71 (A): H 8.109 8.109 7.438 0.671 RESID 72 (M): N 118.595 118.595 118.214 0.381 RESID 72 (M): HA 3.657 3.657 4.081 -0.424 RESID 72 (M): CA 57.163 57.163 58.706 -1.543 RESID 72 (M): CB 30.248 30.248 32.757 -2.509 RESID 72 (M): H 8.293 8.293 8.053 0.240 RESID 73 (D): N 117.126 117.126 119.671 -2.545 RESID 73 (D): HA 4.324 4.324 4.480 -0.156 RESID 73 (D): CA 54.048 54.048 55.575 -1.527 RESID 73 (D): CB 38.348 38.348 40.851 -2.503 RESID 73 (D): H 7.784 7.784 7.978 -0.194 RESID 74 (A): N 117.971 117.971 117.787 0.184 RESID 74 (A): HA 4.111 4.111 4.457 -0.346 RESID 74 (A): CA 51.374 51.374 52.246 -0.872 RESID 74 (A): CB 17.653 17.653 20.478 -2.825 RESID 74 (A): H 7.366 7.366 7.389 -0.023 RESID 75 (M): N 112.248 112.248 115.256 -3.008 RESID 75 (M): HA 4.756 4.756 4.551 0.205 RESID 75 (M): CA 50.696 50.696 54.422 -3.726 RESID 75 (M): H 8.077 8.077 7.397 0.680 RESID 76 (D): N 120.144 120.144 121.143 -0.999 RESID 76 (D): HA 4.413 4.413 4.388 0.025 RESID 76 (D): CA 54.930 54.930 56.231 -1.301 RESID 76 (D): CB 38.580 38.580 41.137 -2.557 RESID 76 (D): H 7.915 7.915 7.742 0.173 RESID 77 (G): N 117.810 117.810 113.932 3.878 RESID 77 (G): CA 42.848 42.848 45.907 -3.059 RESID 77 (G): H 8.680 8.680 8.626 0.054 RESID 78 (A): N 123.748 123.748 121.571 2.177 RESID 78 (A): HA 4.327 4.327 4.334 -0.007 RESID 78 (A): CA 48.968 48.968 51.391 -2.423 RESID 78 (A): CB 17.479 17.479 19.576 -2.096 RESID 78 (A): H 7.918 7.918 7.551 0.367 RESID 79 (V): N 118.622 118.622 117.609 1.013 RESID 79 (V): HA 4.640 4.640 3.772 0.868 RESID 79 (V): CB 29.622 29.622 31.516 -1.894 RESID 79 (V): H 8.091 8.091 7.742 0.349 RESID 80 (L): N 129.451 129.451 125.105 4.346 RESID 80 (L): HA 4.545 4.545 4.111 0.434 RESID 80 (L): CA 51.948 51.948 56.986 -5.038 RESID 80 (L): CB 42.680 42.680 42.216 0.464 RESID 80 (L): H 8.875 8.875 8.365 0.510 RESID 81 (D): N 129.610 129.610 117.051 12.559 RESID 81 (D): HA 4.233 4.233 4.666 -0.433 RESID 81 (D): CA 52.275 52.275 54.154 -1.879 RESID 81 (D): CB 37.258 37.258 41.844 -4.586 RESID 81 (D): H 9.445 9.445 8.112 1.333 RESID 82 (G): N 100.657 100.657 106.722 -6.065 RESID 82 (G): CA 42.885 42.885 45.024 -2.139 RESID 82 (G): H 8.008 8.008 8.204 -0.196 RESID 83 (R): N 120.179 120.179 118.692 1.487 RESID 83 (R): HA 4.546 4.546 4.481 0.065 RESID 83 (R): CA 50.948 50.948 55.617 -4.669 RESID 83 (R): CB 30.568 30.568 31.936 -1.368 RESID 83 (R): H 7.499 7.499 8.062 -0.563 RESID 84 (E): N 121.274 121.274 116.787 4.487 RESID 84 (E): HA 4.319 4.319 4.505 -0.186 RESID 84 (E): CA 53.017 53.017 56.064 -3.047 RESID 84 (E): CB 27.189 27.189 30.944 -3.755 RESID 84 (E): H 8.369 8.369 7.885 0.484 RESID 85 (L): N 128.104 128.104 119.563 8.541 RESID 85 (L): HA 4.550 4.550 4.735 -0.185 RESID 85 (L): CA 51.786 51.786 53.155 -1.369 RESID 85 (L): CB 40.888 40.888 46.263 -5.375 RESID 85 (L): H 9.356 9.356 8.502 0.854 RESID 86 (R): N 121.349 121.349 120.542 0.807 RESID 86 (R): HA 5.154 5.154 5.167 -0.013 RESID 86 (R): CA 51.649 51.649 54.023 -2.374 RESID 86 (R): CB 29.575 29.575 33.471 -3.896 RESID 86 (R): H 7.677 7.677 8.220 -0.543 RESID 87 (V): N 126.888 126.888 123.250 3.638 RESID 87 (V): HA 5.141 5.141 4.990 0.151 RESID 87 (V): CA 58.525 58.525 60.782 -2.256 RESID 87 (V): CB 31.933 31.933 34.974 -3.041 RESID 87 (V): H 9.435 9.435 8.812 0.623 RESID 88 (Q): N 122.184 122.184 122.376 -0.192 RESID 88 (Q): HA 4.935 4.935 4.678 0.257 RESID 88 (Q): CA 50.990 50.990 54.012 -3.022 RESID 88 (Q): CB 31.360 31.360 32.149 -0.789 RESID 88 (Q): H 8.520 8.520 9.191 -0.671 RESID 89 (M): N 122.187 122.187 121.841 0.346 RESID 89 (M): HA 4.660 4.660 4.267 0.393 RESID 89 (M): CB 29.398 29.398 31.930 -2.532 RESID 89 (M): H 8.699 8.699 8.967 -0.268 RESID 90 (A): N 127.406 127.406 126.323 1.083 RESID 90 (A): HA 4.449 4.449 4.188 0.261 RESID 90 (A): CA 49.582 49.582 52.267 -2.684 RESID 90 (A): CB 17.798 17.798 19.687 -1.889 RESID 90 (A): H 8.592 8.592 8.427 0.165 RESID 91 (R): N 119.981 119.981 113.893 6.088 RESID 91 (R): HA 4.319 4.319 3.870 0.449 RESID 91 (R): CA 53.218 53.218 56.667 -3.450 RESID 91 (R): CB 28.634 28.634 26.955 1.679 RESID 91 (R): H 8.299 8.299 8.060 0.239 RESID 92 (Y): N 121.757 121.757 116.489 5.268 RESID 92 (Y): HA 4.466 4.466 4.856 -0.390 RESID 92 (Y): CA 55.090 55.090 56.339 -1.249 RESID 92 (Y): CB 36.470 36.470 43.003 -6.533 RESID 92 (Y): H 8.182 8.182 7.647 0.535 RESID 93 (G): N 110.707 110.707 107.219 3.488 RESID 93 (G): CA 42.342 42.342 45.076 -2.734 RESID 93 (G): H 7.969 7.969 8.359 -0.390 RESID 94 (R): N 121.504 121.504 122.734 -1.230 RESID 94 (R): HA 4.465 4.465 4.311 0.154 RESID 94 (R): CA 51.049 51.049 55.155 -4.106 RESID 94 (R): H 7.930 7.930 8.451 -0.521 RESID 97 (D): N 120.004 120.004 119.799 0.205 RESID 97 (D): H 8.289 8.289 8.942 -0.653 RESID 98 (S): N 115.594 115.594 111.401 4.193 RESID 98 (S): HA 4.348 4.348 4.666 -0.318 RESID 98 (S): CB 61.181 61.181 64.740 -3.559 RESID 98 (S): H 8.128 8.128 7.745 0.383 RESID 99 (H): CB 27.069 27.069 33.031 -5.962 RESID 99 (H): H 8.290 8.290 7.351 0.939 RESID 100 (H): N 120.371 120.371 119.838 0.533 RESID 100 (H): CB 27.050 27.050 31.502 -4.452 RESID 100 (H): H 7.251 7.251 7.767 -0.516 N HA C CA CB H RESID 3 (Y): 5.931 -0.334 ----- -2.766 -3.059 0.074 RESID 4 (G): 1.304 ----- ----- -2.638 ----- -0.299 RESID 5 (R): 1.188 -0.240 ----- -3.188 -3.398 -0.106 RESID 8 (P): ----- -0.025 ----- -4.144 -2.842 ----- RESID 9 (D): 3.460 -0.060 ----- ----- -2.388 0.049 RESID 10 (V): 1.568 0.139 ----- -3.312 -1.192 0.198 RESID 11 (E): 2.638 0.013 ----- -3.117 -1.978 -0.244 RESID 12 (G): 1.934 ----- ----- -2.511 ----- 0.279 RESID 13 (M): 0.922 -0.377 ----- ----- -2.760 0.100 RESID 14 (T): 0.361 0.364 ----- -5.113 -1.292 0.405 RESID 15 (S): 5.209 0.272 ----- -4.484 -1.724 0.877 RESID 16 (L): -1.583 0.493 ----- -3.795 -2.865 0.972 RESID 17 (K): -4.911 -0.744 ----- -1.195 -2.553 0.158 RESID 18 (V): 4.122 -0.106 ----- -2.754 -4.901 1.375 RESID 19 (D): 1.809 0.145 ----- -2.310 -2.212 0.440 RESID 20 (N): -3.144 -0.156 ----- -3.138 -3.274 0.117 RESID 21 (L): -5.669 -0.271 ----- -2.093 -3.680 -0.866 RESID 22 (T): -1.813 ----- ----- ----- -1.767 -0.034 RESID 23 (Y): 4.747 0.154 ----- -2.763 -1.804 0.550 RESID 24 (R): -3.203 -0.017 ----- -2.144 -3.508 -0.344 RESID 25 (T): 3.500 -0.036 ----- -3.046 -3.251 -0.745 RESID 26 (S): 10.570 0.611 ----- -5.295 -1.397 0.543 RESID 27 (P): ----- -0.273 ----- -2.059 ----- ----- RESID 28 (D): -2.855 -0.104 ----- -3.333 -1.848 -0.636 RESID 29 (T): 1.151 -0.237 ----- -2.576 -3.104 0.156 RESID 30 (L): -1.609 -0.172 ----- -2.559 -1.707 -0.042 RESID 31 (R): -1.035 -0.495 ----- -0.595 -1.959 0.688 RESID 32 (R): -1.533 -0.276 ----- -1.698 ----- 0.090 RESID 33 (V): -2.362 -0.069 ----- -1.888 -2.892 0.215 RESID 34 (F): -0.331 -0.432 ----- 0.567 -5.016 0.543 RESID 35 (E): -1.722 0.959 ----- -4.135 -2.520 -0.137 RESID 36 (K): -1.067 -0.118 ----- -2.928 -2.137 -1.358 RESID 37 (Y): -3.220 -0.090 ----- -4.027 -2.368 -0.138 RESID 38 (G): -0.973 ----- ----- -3.623 ----- -0.609 RESID 39 (R): -3.294 -0.126 ----- -0.636 -5.232 -0.112 RESID 40 (V): 8.744 0.243 ----- -1.843 -2.425 0.472 RESID 41 (G): 1.427 ----- ----- -2.916 ----- 0.804 RESID 42 (D): -1.187 -0.171 ----- ----- -2.872 -0.557 RESID 43 (V): -1.992 0.325 ----- ----- -1.622 -0.664 RESID 44 (Y): 1.033 0.226 ----- -3.339 -2.356 0.974 RESID 45 (I): 8.908 0.108 ----- -1.366 -3.571 -0.021 RESID 46 (P): ----- -0.605 ----- -2.769 ----- ----- RESID 47 (R): -1.527 0.326 ----- ----- -0.973 0.086 RESID 48 (D): 3.394 -0.009 ----- -3.498 -1.119 0.313 RESID 49 (R): 5.655 -0.443 ----- ----- -4.085 -0.067 RESID 50 (Y): 2.991 -0.395 ----- ----- -3.051 0.900 RESID 51 (T): -3.646 -0.268 ----- -1.465 -3.225 0.416 RESID 52 (K): -2.572 -0.628 ----- -0.844 ----- -0.517 RESID 53 (E): 1.267 -0.481 ----- ----- -3.628 0.192 RESID 54 (S): 4.121 -0.499 ----- -0.472 -4.978 0.287 RESID 55 (R): 0.521 -0.056 ----- ----- -1.699 -0.838 RESID 56 (G): ----- ----- ----- -1.779 ----- 0.277 RESID 57 (F): -0.904 0.617 ----- -2.540 -1.285 -0.428 RESID 58 (A): -5.299 0.343 ----- -3.628 2.294 0.737 RESID 59 (F): -2.588 1.055 ----- -2.542 -1.884 0.951 RESID 60 (V): 1.949 -0.031 ----- -3.051 -1.719 1.233 RESID 61 (R): 1.016 0.009 ----- -2.865 ----- -0.382 RESID 62 (F): -2.090 0.399 ----- -1.369 -0.729 0.653 RESID 63 (H): 2.265 -0.289 ----- ----- -3.111 -0.005 RESID 64 (D): -0.503 0.128 ----- -2.959 -1.141 1.180 RESID 65 (K): 1.597 -0.287 ----- -1.688 -1.963 -0.088 RESID 66 (R): -0.431 -0.386 ----- -2.122 -2.765 -0.328 RESID 67 (D): 0.462 -0.429 ----- -3.103 -2.411 -0.859 RESID 68 (A): -3.257 -0.785 ----- -3.140 -2.898 -1.105 RESID 69 (E): -2.402 -0.223 ----- -2.736 -2.996 -0.190 RESID 70 (D): 1.857 -0.166 ----- ----- -3.151 0.387 RESID 71 (A): 0.279 0.144 ----- -2.777 -1.246 0.671 RESID 72 (M): 0.381 -0.424 ----- -1.543 -2.509 0.240 RESID 73 (D): -2.545 -0.156 ----- -1.527 -2.503 -0.194 RESID 74 (A): 0.184 -0.346 ----- -0.872 -2.825 -0.023 RESID 75 (M): -3.008 0.205 ----- -3.726 ----- 0.680 RESID 76 (D): -0.999 0.025 ----- -1.301 -2.557 0.173 RESID 77 (G): 3.878 ----- ----- -3.059 ----- 0.054 RESID 78 (A): 2.177 -0.007 ----- -2.423 -2.096 0.367 RESID 79 (V): 1.013 0.868 ----- ----- -1.894 0.349 RESID 80 (L): 4.346 0.434 ----- -5.038 0.464 0.510 RESID 81 (D): 12.559 -0.433 ----- -1.879 -4.586 1.333 RESID 82 (G): -6.065 ----- ----- -2.139 ----- -0.196 RESID 83 (R): 1.487 0.065 ----- -4.669 -1.368 -0.563 RESID 84 (E): 4.487 -0.186 ----- -3.047 -3.755 0.484 RESID 85 (L): 8.541 -0.185 ----- -1.369 -5.375 0.854 RESID 86 (R): 0.807 -0.013 ----- -2.374 -3.896 -0.543 RESID 87 (V): 3.638 0.151 ----- -2.256 -3.041 0.623 RESID 88 (Q): -0.192 0.257 ----- -3.022 -0.789 -0.671 RESID 89 (M): 0.346 0.393 ----- ----- -2.532 -0.268 RESID 90 (A): 1.083 0.261 ----- -2.684 -1.889 0.165 RESID 91 (R): 6.088 0.449 ----- -3.450 1.679 0.239 RESID 92 (Y): 5.268 -0.390 ----- -1.249 -6.533 0.535 RESID 93 (G): 3.488 ----- ----- -2.734 ----- -0.390 RESID 94 (R): -1.230 0.154 ----- -4.106 ----- -0.521 RESID 97 (D): 0.205 ----- ----- ----- ----- -0.653 RESID 98 (S): 4.193 -0.318 ----- ----- -3.559 0.383 RESID 99 (H): ----- ----- ----- ----- -5.962 0.939 RESID 100 (H): 0.533 ----- ----- ----- -4.452 -0.516 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 90 Average Difference: -0.866 +/- 3.536 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 99 Average Difference: 0.039 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.842 ppm Count: 76 Average Difference: 2.613 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 2.972 ppm Count: 79 Average Difference: 2.594 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 92 Average Difference: -0.101 +/- 0.575 ppm