For BMRB entry 18082: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 120.809 -3.419 RESID 2 (D): HA 4.521 4.521 4.737 -0.216 RESID 2 (D): CA 55.014 55.014 54.177 0.837 RESID 2 (D): CB 40.955 40.955 39.113 1.842 RESID 2 (D): H 8.039 8.039 8.569 -0.530 RESID 3 (Q): N 118.072 118.072 119.149 -1.077 RESID 3 (Q): HA 4.357 4.357 4.130 0.227 RESID 3 (Q): CA 55.636 55.636 58.047 -2.411 RESID 3 (Q): CB 29.695 29.695 29.194 0.501 RESID 3 (Q): H 7.949 7.949 7.730 0.219 RESID 4 (L): N 121.793 121.793 119.637 2.156 RESID 4 (L): HA 4.692 4.692 4.439 0.253 RESID 4 (L): CA 54.358 54.358 53.969 0.389 RESID 4 (L): CB 43.712 43.712 40.254 3.458 RESID 4 (L): H 7.841 7.841 8.205 -0.364 RESID 5 (T): N 112.587 112.587 115.313 -2.726 RESID 5 (T): HA 4.772 4.772 4.255 0.517 RESID 5 (T): CA 60.388 60.388 62.526 -2.138 RESID 5 (T): CB 71.243 71.243 69.846 1.397 RESID 5 (T): H 8.625 8.625 7.773 0.852 RESID 6 (E): N 120.574 120.574 119.448 1.126 RESID 6 (E): HA 3.976 3.976 4.219 -0.243 RESID 6 (E): CA 60.180 60.180 57.232 2.948 RESID 6 (E): CB 29.285 29.285 29.151 0.133 RESID 6 (E): H 8.995 8.995 8.780 0.215 RESID 7 (E): N 119.338 119.338 118.715 0.623 RESID 7 (E): HA 4.063 4.063 4.332 -0.269 RESID 7 (E): CA 60.062 60.062 56.963 3.099 RESID 7 (E): CB 29.198 29.198 29.736 -0.538 RESID 7 (E): H 8.678 8.678 8.251 0.427 RESID 8 (Q): N 120.308 120.308 118.895 1.413 RESID 8 (Q): HA 3.874 3.874 4.201 -0.327 RESID 8 (Q): CA 58.626 58.626 57.096 1.530 RESID 8 (Q): CB 29.201 29.201 29.409 -0.208 RESID 8 (Q): H 7.684 7.684 8.161 -0.477 RESID 9 (I): N 119.371 119.371 120.404 -1.033 RESID 9 (I): HA 3.675 3.675 3.725 -0.050 RESID 9 (I): CA 66.241 66.241 64.629 1.611 RESID 9 (I): CB 37.702 37.702 37.452 0.251 RESID 9 (I): H 8.339 8.339 7.679 0.660 RESID 10 (A): N 121.339 121.339 119.969 1.370 RESID 10 (A): HA 4.118 4.118 4.046 0.072 RESID 10 (A): CA 55.648 55.648 54.577 1.071 RESID 10 (A): CB 17.908 17.908 18.155 -0.247 RESID 10 (A): H 8.048 8.048 8.247 -0.199 RESID 11 (E): N 119.886 119.886 116.949 2.937 RESID 11 (E): HA 4.187 4.187 4.206 -0.019 RESID 11 (E): CA 59.577 59.577 57.633 1.944 RESID 11 (E): CB 29.306 29.306 29.493 -0.187 RESID 11 (E): H 7.792 7.792 7.835 -0.043 RESID 12 (F): N 119.957 119.957 119.708 0.249 RESID 12 (F): HA 5.011 5.011 4.511 0.500 RESID 12 (F): CA 59.173 59.173 59.760 -0.587 RESID 12 (F): CB 37.617 37.617 38.841 -1.224 RESID 12 (F): H 8.527 8.527 7.222 1.305 RESID 13 (K): N 123.937 123.937 119.188 4.749 RESID 13 (K): HA 4.015 4.015 4.324 -0.309 RESID 13 (K): CA 60.169 60.169 59.643 0.526 RESID 13 (K): CB 31.986 31.986 32.126 -0.140 RESID 13 (K): H 9.246 9.246 7.887 1.359 RESID 14 (E): N 120.885 120.885 119.177 1.708 RESID 14 (E): HA 4.130 4.130 4.176 -0.046 RESID 14 (E): CA 59.653 59.653 58.684 0.969 RESID 14 (E): CB 29.125 29.125 28.997 0.128 RESID 14 (E): H 7.956 7.956 7.956 -0.000 RESID 15 (A): N 121.878 121.878 121.771 0.107 RESID 15 (A): HA 4.257 4.257 3.957 0.300 RESID 15 (A): CA 55.565 55.565 54.711 0.854 RESID 15 (A): CB 18.237 18.237 17.638 0.599 RESID 15 (A): H 8.129 8.129 7.388 0.741 RESID 16 (F): N 118.993 118.993 111.939 7.054 RESID 16 (F): HA 3.326 3.326 4.352 -1.026 RESID 16 (F): CA 62.270 62.270 59.251 3.019 RESID 16 (F): CB 39.695 39.695 38.010 1.685 RESID 16 (F): H 8.800 8.800 7.510 1.290 RESID 17 (S): N 113.609 113.609 113.899 -0.290 RESID 17 (S): HA 4.166 4.166 4.633 -0.467 RESID 17 (S): CA 61.564 61.564 60.024 1.540 RESID 17 (S): CB 63.457 63.457 65.383 -1.926 RESID 17 (S): H 8.062 8.062 7.657 0.405 RESID 18 (L): N 120.325 120.325 120.582 -0.257 RESID 18 (L): HA 4.005 4.005 4.446 -0.441 RESID 18 (L): CA 57.028 57.028 56.130 0.898 RESID 18 (L): CB 41.523 41.523 42.850 -1.327 RESID 18 (L): H 7.452 7.452 8.293 -0.841 RESID 19 (F): N 113.738 113.738 120.453 -6.715 RESID 19 (F): HA 4.245 4.245 4.316 -0.071 RESID 19 (F): CA 59.530 59.530 60.524 -0.994 RESID 19 (F): CB 41.928 41.928 40.315 1.613 RESID 19 (F): H 7.187 7.187 8.403 -1.216 RESID 20 (D): N 116.566 116.566 117.624 -1.058 RESID 20 (D): HA 4.565 4.565 4.669 -0.104 RESID 20 (D): CA 52.488 52.488 54.224 -1.736 RESID 20 (D): CB 39.280 39.280 42.421 -3.141 RESID 20 (D): H 7.733 7.733 7.721 0.012 RESID 21 (K): N 124.387 124.387 123.273 1.114 RESID 21 (K): HA 3.987 3.987 4.563 -0.576 RESID 21 (K): CA 58.353 58.353 55.570 2.783 RESID 21 (K): CB 32.514 32.514 33.091 -0.577 RESID 21 (K): H 7.668 7.668 8.470 -0.802 RESID 22 (D): N 114.142 114.142 119.129 -4.987 RESID 22 (D): HA 4.594 4.594 4.654 -0.060 RESID 22 (D): CA 52.934 52.934 54.745 -1.811 RESID 22 (D): CB 39.645 39.645 42.432 -2.787 RESID 22 (D): H 8.135 8.135 8.118 0.017 RESID 23 (G): N 109.286 109.286 109.044 0.242 RESID 23 (G): CA 47.308 47.308 45.398 1.910 RESID 23 (G): H 7.683 7.683 8.617 -0.934 RESID 24 (D): N 120.949 120.949 119.988 0.961 RESID 24 (D): HA 4.525 4.525 4.732 -0.207 RESID 24 (D): CA 53.891 53.891 52.926 0.965 RESID 24 (D): CB 40.513 40.513 41.333 -0.820 RESID 24 (D): H 8.477 8.477 8.654 -0.177 RESID 25 (G): N 112.905 112.905 109.247 3.658 RESID 25 (G): CA 45.496 45.496 45.787 -0.291 RESID 25 (G): H 10.567 10.567 8.451 2.116 RESID 26 (T): N 112.165 112.165 109.698 2.467 RESID 26 (T): HA 5.421 5.421 5.415 0.006 RESID 26 (T): CA 59.692 59.692 59.337 0.355 RESID 26 (T): CB 72.792 72.792 72.808 -0.017 RESID 26 (T): H 8.238 8.238 8.555 -0.317 RESID 27 (I): N 126.801 126.801 124.048 2.753 RESID 27 (I): HA 4.846 4.846 4.500 0.345 RESID 27 (I): CA 61.302 61.302 60.939 0.363 RESID 27 (I): CB 40.312 40.312 37.981 2.331 RESID 27 (I): H 9.970 9.970 8.525 1.445 RESID 28 (T): N 116.315 116.315 118.963 -2.648 RESID 28 (T): HA 4.921 4.921 5.324 -0.403 RESID 28 (T): CA 59.359 59.359 59.456 -0.097 RESID 28 (T): CB 72.614 72.614 72.002 0.612 RESID 28 (T): H 8.356 8.356 9.450 -1.094 RESID 29 (T): N 113.124 113.124 114.823 -1.699 RESID 29 (T): HA 3.748 3.748 3.971 -0.223 RESID 29 (T): CA 66.445 66.445 66.665 -0.220 RESID 29 (T): CB 68.069 68.069 68.089 -0.020 RESID 29 (T): H 9.115 9.115 8.857 0.258 RESID 30 (K): N 120.485 120.485 121.975 -1.490 RESID 30 (K): HA 4.106 4.106 3.988 0.118 RESID 30 (K): CA 59.216 59.216 59.660 -0.445 RESID 30 (K): CB 32.546 32.546 32.390 0.156 RESID 30 (K): H 7.639 7.639 7.582 0.057 RESID 31 (E): N 121.786 121.786 119.431 2.355 RESID 31 (E): HA 4.003 4.003 4.011 -0.008 RESID 31 (E): CA 59.642 59.642 58.656 0.986 RESID 31 (E): CB 29.605 29.605 29.402 0.203 RESID 31 (E): H 7.693 7.693 8.015 -0.322 RESID 32 (L): N 120.699 120.699 120.835 -0.136 RESID 32 (L): HA 4.093 4.093 4.418 -0.325 RESID 32 (L): CA 58.340 58.340 57.293 1.047 RESID 32 (L): CB 42.173 42.173 42.081 0.091 RESID 32 (L): H 8.585 8.585 7.957 0.628 RESID 33 (G): N 106.061 106.061 104.565 1.496 RESID 33 (G): CA 48.681 48.681 46.751 1.930 RESID 33 (G): H 8.715 8.715 8.010 0.705 RESID 34 (T): N 118.195 118.195 116.921 1.274 RESID 34 (T): HA 3.929 3.929 3.878 0.051 RESID 34 (T): CA 66.961 66.961 65.793 1.168 RESID 34 (T): CB 68.764 68.764 68.583 0.181 RESID 34 (T): H 7.947 7.947 7.573 0.374 RESID 35 (V): N 122.412 122.412 121.413 0.999 RESID 35 (V): HA 3.609 3.609 3.765 -0.156 RESID 35 (V): CA 66.554 66.554 65.272 1.282 RESID 35 (V): CB 31.479 31.479 31.637 -0.157 RESID 35 (V): H 7.760 7.760 7.291 0.469 RESID 36 (M): N 118.407 118.407 118.579 -0.172 RESID 36 (M): HA 4.104 4.104 4.107 -0.003 RESID 36 (M): CA 58.532 58.532 59.138 -0.605 RESID 36 (M): CB 30.782 30.782 32.044 -1.262 RESID 36 (M): H 8.583 8.583 7.601 0.982 RESID 37 (R): N 119.070 119.070 118.785 0.285 RESID 37 (R): HA 4.789 4.789 4.104 0.685 RESID 37 (R): CA 59.141 59.141 59.338 -0.197 RESID 37 (R): CB 30.019 30.019 30.515 -0.496 RESID 37 (R): H 8.499 8.499 8.359 0.140 RESID 38 (S): N 118.897 118.897 113.471 5.426 RESID 38 (S): HA 4.417 4.417 4.576 -0.159 RESID 38 (S): CA 61.450 61.450 58.827 2.623 RESID 38 (S): CB 62.846 62.846 63.057 -0.211 RESID 38 (S): H 7.965 7.965 7.649 0.316 RESID 39 (L): N 120.765 120.765 121.103 -0.338 RESID 39 (L): HA 4.489 4.489 4.803 -0.314 RESID 39 (L): CA 54.576 54.576 55.459 -0.883 RESID 39 (L): CB 41.963 41.963 44.587 -2.624 RESID 39 (L): H 7.387 7.387 7.741 -0.354 RESID 40 (G): N 107.022 107.022 106.785 0.237 RESID 40 (G): CA 45.637 45.637 45.669 -0.032 RESID 40 (G): H 7.889 7.889 7.973 -0.084 RESID 41 (Q): N 118.231 118.231 118.061 0.170 RESID 41 (Q): HA 4.495 4.495 3.880 0.615 RESID 41 (Q): CA 54.440 54.440 56.411 -1.971 RESID 41 (Q): CB 30.703 30.703 28.696 2.007 RESID 41 (Q): H 7.747 7.747 8.103 -0.356 RESID 42 (N): N 116.416 116.416 122.637 -6.221 RESID 42 (N): CA 51.308 51.308 51.676 -0.368 RESID 42 (N): CB 39.272 39.272 39.413 -0.141 RESID 42 (N): H 8.663 8.663 8.538 0.125 RESID 43 (P): HA 4.742 4.742 4.505 0.237 RESID 43 (P): CA 62.393 62.393 62.574 -0.181 RESID 43 (P): CB 31.969 31.969 32.885 -0.916 RESID 44 (T): N 112.768 112.768 111.974 0.794 RESID 44 (T): HA 4.723 4.723 4.356 0.367 RESID 44 (T): CA 60.656 60.656 61.057 -0.401 RESID 44 (T): CB 71.220 71.220 70.375 0.845 RESID 44 (T): H 8.790 8.790 9.019 -0.229 RESID 45 (E): N 120.454 120.454 121.777 -1.323 RESID 45 (E): HA 3.970 3.970 3.983 -0.013 RESID 45 (E): CA 60.178 60.178 60.809 -0.631 RESID 45 (E): CB 29.056 29.056 28.691 0.365 RESID 45 (E): H 8.771 8.771 8.924 -0.153 RESID 46 (A): N 120.779 120.779 121.590 -0.811 RESID 46 (A): HA 4.105 4.105 4.107 -0.002 RESID 46 (A): CA 55.119 55.119 55.030 0.089 RESID 46 (A): CB 18.275 18.275 18.081 0.194 RESID 46 (A): H 8.187 8.187 8.324 -0.137 RESID 47 (E): N 118.876 118.876 118.958 -0.082 RESID 47 (E): HA 3.988 3.988 4.016 -0.028 RESID 47 (E): CA 59.179 59.179 58.967 0.212 RESID 47 (E): CB 29.871 29.871 29.548 0.323 RESID 47 (E): H 7.628 7.628 7.649 -0.021 RESID 48 (L): N 119.668 119.668 120.938 -1.270 RESID 48 (L): HA 3.952 3.952 4.083 -0.131 RESID 48 (L): CA 57.831 57.831 57.870 -0.039 RESID 48 (L): CB 42.435 42.435 42.013 0.422 RESID 48 (L): H 8.104 8.104 8.023 0.081 RESID 49 (Q): N 118.133 118.133 119.435 -1.302 RESID 49 (Q): HA 3.851 3.851 3.884 -0.033 RESID 49 (Q): CA 58.616 58.616 59.547 -0.931 RESID 49 (Q): CB 28.202 28.202 28.438 -0.236 RESID 49 (Q): H 8.168 8.168 8.398 -0.230 RESID 50 (D): N 120.259 120.259 119.919 0.340 RESID 50 (D): HA 4.459 4.459 4.405 0.054 RESID 50 (D): CA 57.787 57.787 56.998 0.789 RESID 50 (D): CB 40.475 40.475 40.813 -0.338 RESID 50 (D): H 8.053 8.053 8.038 0.015 RESID 51 (M): N 119.290 119.290 118.011 1.279 RESID 51 (M): HA 4.095 4.095 4.211 -0.116 RESID 51 (M): CA 60.031 60.031 57.943 2.088 RESID 51 (M): CB 33.629 33.629 32.408 1.221 RESID 51 (M): H 7.948 7.948 7.548 0.400 RESID 52 (I): N 119.018 119.018 117.892 1.126 RESID 52 (I): HA 3.942 3.942 3.865 0.077 RESID 52 (I): CA 63.568 63.568 62.574 0.994 RESID 52 (I): CB 36.623 36.623 38.403 -1.780 RESID 52 (I): H 7.793 7.793 7.933 -0.140 RESID 53 (N): N 118.406 118.406 118.599 -0.193 RESID 53 (N): HA 4.427 4.427 4.445 -0.018 RESID 53 (N): CA 56.145 56.145 55.547 0.598 RESID 53 (N): CB 38.100 38.100 38.884 -0.784 RESID 53 (N): H 8.853 8.853 7.789 1.064 RESID 54 (E): N 116.393 116.393 116.984 -0.591 RESID 54 (E): HA 4.064 4.064 4.269 -0.205 RESID 54 (E): CA 59.025 59.025 57.960 1.065 RESID 54 (E): CB 30.347 30.347 29.877 0.470 RESID 54 (E): H 7.723 7.723 7.669 0.054 RESID 55 (V): N 112.052 112.052 117.791 -5.739 RESID 55 (V): HA 4.206 4.206 4.144 0.062 RESID 55 (V): CA 60.952 60.952 63.174 -2.222 RESID 55 (V): CB 33.117 33.117 34.270 -1.153 RESID 55 (V): H 7.154 7.154 7.281 -0.127 RESID 56 (D): N 121.462 121.462 121.491 -0.029 RESID 56 (D): HA 4.483 4.483 4.581 -0.098 RESID 56 (D): CA 53.871 53.871 54.305 -0.434 RESID 56 (D): CB 40.414 40.414 41.107 -0.693 RESID 56 (D): H 7.652 7.652 8.217 -0.565 RESID 57 (A): N 131.294 131.294 128.563 2.731 RESID 57 (A): HA 4.216 4.216 4.251 -0.035 RESID 57 (A): CA 54.533 54.533 53.214 1.319 RESID 57 (A): CB 19.810 19.810 19.177 0.633 RESID 57 (A): H 8.067 8.067 8.132 -0.065 RESID 58 (D): N 113.873 113.873 117.760 -3.887 RESID 58 (D): HA 4.652 4.652 4.529 0.123 RESID 58 (D): CA 52.885 52.885 54.079 -1.194 RESID 58 (D): CB 39.916 39.916 40.778 -0.862 RESID 58 (D): H 8.236 8.236 8.195 0.041 RESID 59 (G): N 108.338 108.338 109.604 -1.266 RESID 59 (G): CA 47.252 47.252 45.134 2.118 RESID 59 (G): H 7.574 7.574 8.271 -0.697 RESID 60 (N): N 118.885 118.885 116.656 2.229 RESID 60 (N): HA 4.628 4.628 4.805 -0.177 RESID 60 (N): CA 52.889 52.889 52.216 0.673 RESID 60 (N): CB 37.683 37.683 39.765 -2.082 RESID 60 (N): H 8.167 8.167 9.228 -1.061 RESID 61 (G): N 113.590 113.590 109.171 4.419 RESID 61 (G): CA 45.648 45.648 46.102 -0.454 RESID 61 (G): H 10.620 10.620 8.900 1.720 RESID 62 (T): N 108.235 108.235 115.061 -6.826 RESID 62 (T): HA 4.822 4.822 5.096 -0.274 RESID 62 (T): CA 59.531 59.531 61.488 -1.957 RESID 62 (T): CB 72.479 72.479 71.945 0.534 RESID 62 (T): H 7.671 7.671 8.269 -0.598 RESID 63 (I): N 124.438 124.438 126.420 -1.982 RESID 63 (I): HA 5.357 5.357 4.716 0.641 RESID 63 (I): CA 58.123 58.123 60.077 -1.954 RESID 63 (I): CB 38.406 38.406 40.517 -2.111 RESID 63 (I): H 8.816 8.816 8.370 0.446 RESID 64 (D): N 128.393 128.393 127.981 0.412 RESID 64 (D): HA 5.455 5.455 5.088 0.367 RESID 64 (D): CA 51.924 51.924 52.617 -0.694 RESID 64 (D): CB 42.237 42.237 43.654 -1.417 RESID 64 (D): H 8.811 8.811 9.178 -0.367 RESID 65 (F): N 118.159 118.159 119.278 -1.119 RESID 65 (F): HA 3.993 3.993 4.429 -0.436 RESID 65 (F): CA 63.050 63.050 63.728 -0.678 RESID 65 (F): CB 35.932 35.932 36.210 -0.278 RESID 65 (F): H 8.926 8.926 9.232 -0.306 RESID 66 (P): HA 3.827 3.827 4.277 -0.450 RESID 66 (P): CA 66.950 66.950 66.184 0.766 RESID 66 (P): CB 30.758 30.758 31.174 -0.416 RESID 67 (E): N 117.916 117.916 118.536 -0.620 RESID 67 (E): HA 3.988 3.988 4.138 -0.150 RESID 67 (E): CA 59.100 59.100 59.390 -0.290 RESID 67 (E): CB 29.855 29.855 29.338 0.517 RESID 67 (E): H 8.267 8.267 8.332 -0.065 RESID 68 (F): N 123.365 123.365 122.160 1.205 RESID 68 (F): HA 3.632 3.632 4.144 -0.512 RESID 68 (F): CA 61.413 61.413 61.651 -0.238 RESID 68 (F): CB 40.628 40.628 39.278 1.350 RESID 68 (F): H 8.631 8.631 8.819 -0.188 RESID 69 (L): N 120.250 120.250 118.176 2.074 RESID 69 (L): HA 3.304 3.304 3.746 -0.442 RESID 69 (L): CA 57.940 57.940 57.645 0.295 RESID 69 (L): CB 41.342 41.342 41.680 -0.338 RESID 69 (L): H 9.006 9.006 8.621 0.385 RESID 70 (T): N 114.585 114.585 113.260 1.325 RESID 70 (T): HA 3.640 3.640 4.218 -0.578 RESID 70 (T): CA 66.819 66.819 64.658 2.161 RESID 70 (T): CB 68.615 68.615 69.146 -0.531 RESID 70 (T): H 7.671 7.671 7.548 0.122 RESID 71 (M): N 120.319 120.319 123.041 -2.722 RESID 71 (M): HA 3.825 3.825 4.081 -0.256 RESID 71 (M): CA 58.513 58.513 57.929 0.584 RESID 71 (M): CB 30.796 30.796 32.570 -1.774 RESID 71 (M): H 7.095 7.095 8.183 -1.088 RESID 72 (M): N 118.715 118.715 116.070 2.645 RESID 72 (M): HA 3.802 3.802 4.273 -0.471 RESID 72 (M): CA 56.247 56.247 54.050 2.197 RESID 72 (M): CB 30.368 30.368 31.526 -1.158 RESID 72 (M): H 8.004 8.004 7.373 0.631 RESID 73 (A): N 121.244 121.244 122.145 -0.901 RESID 73 (A): HA 4.028 4.028 4.488 -0.460 RESID 73 (A): CA 54.594 54.594 52.714 1.880 RESID 73 (A): CB 18.233 18.233 20.645 -2.412 RESID 73 (A): H 8.298 8.298 7.410 0.888 RESID 74 (R): N 116.638 116.638 121.607 -4.969 RESID 74 (R): HA 4.086 4.086 4.316 -0.230 RESID 74 (R): CA 58.442 58.442 55.026 3.416 RESID 74 (R): CB 30.239 30.239 28.567 1.672 RESID 74 (R): H 7.378 7.378 7.795 -0.417 RESID 75 (K): N 118.910 118.910 121.152 -2.242 RESID 75 (K): HA 4.208 4.208 4.243 -0.035 RESID 75 (K): CA 57.508 57.508 56.346 1.162 RESID 75 (K): CB 32.532 32.532 32.881 -0.349 RESID 75 (K): H 7.779 7.779 7.773 0.006 RESID 76 (M): N 117.825 117.825 122.554 -4.729 RESID 76 (M): HA 4.353 4.353 4.464 -0.111 RESID 76 (M): CA 56.880 56.880 55.566 1.313 RESID 76 (M): CB 32.784 32.784 33.399 -0.615 RESID 76 (M): H 7.789 7.789 8.378 -0.589 RESID 77 (K): N 119.283 119.283 118.866 0.417 RESID 77 (K): HA 4.355 4.355 4.236 0.119 RESID 77 (K): CA 56.490 56.490 57.170 -0.680 RESID 77 (K): CB 33.115 33.115 32.650 0.465 RESID 77 (K): H 7.711 7.711 8.332 -0.621 RESID 78 (D): N 121.107 121.107 119.667 1.440 RESID 78 (D): HA 4.695 4.695 4.824 -0.129 RESID 78 (D): CA 54.680 54.680 53.775 0.905 RESID 78 (D): CB 41.207 41.207 41.788 -0.582 RESID 78 (D): H 8.089 8.089 7.864 0.225 RESID 79 (T): N 112.761 112.761 116.954 -4.193 RESID 79 (T): HA 4.390 4.390 4.552 -0.162 RESID 79 (T): CA 61.469 61.469 61.670 -0.201 RESID 79 (T): CB 70.178 70.178 70.375 -0.197 RESID 79 (T): H 7.935 7.935 8.263 -0.328 N HA C CA CB H RESID 3 (Q): -1.077 0.227 ----- -2.411 0.501 0.219 RESID 4 (L): 2.156 0.253 ----- 0.389 3.458 -0.364 RESID 5 (T): -2.726 0.517 ----- -2.138 1.397 0.852 RESID 6 (E): 1.126 -0.243 ----- 2.948 0.133 0.215 RESID 7 (E): 0.623 -0.269 ----- 3.099 -0.538 0.427 RESID 8 (Q): 1.413 -0.327 ----- 1.530 -0.208 -0.477 RESID 9 (I): -1.033 -0.050 ----- 1.611 0.251 0.660 RESID 10 (A): 1.370 0.072 ----- 1.071 -0.247 -0.199 RESID 11 (E): 2.937 -0.019 ----- 1.944 -0.187 -0.043 RESID 12 (F): 0.249 0.500 ----- -0.587 -1.224 1.305 RESID 13 (K): 4.749 -0.309 ----- 0.526 -0.140 1.359 RESID 14 (E): 1.708 -0.046 ----- 0.969 0.128 -0.000 RESID 15 (A): 0.107 0.300 ----- 0.854 0.599 0.741 RESID 16 (F): 7.054 -1.026 ----- 3.019 1.685 1.290 RESID 17 (S): -0.290 -0.467 ----- 1.540 -1.926 0.405 RESID 18 (L): -0.257 -0.441 ----- 0.898 -1.327 -0.841 RESID 19 (F): -6.715 -0.071 ----- -0.994 1.613 -1.216 RESID 20 (D): -1.058 -0.104 ----- -1.736 -3.141 0.012 RESID 21 (K): 1.114 -0.576 ----- 2.783 -0.577 -0.802 RESID 22 (D): -4.987 -0.060 ----- -1.811 -2.787 0.017 RESID 23 (G): 0.242 ----- ----- 1.910 ----- -0.934 RESID 24 (D): 0.961 -0.207 ----- 0.965 -0.820 -0.177 RESID 25 (G): 3.658 ----- ----- -0.291 ----- 2.116 RESID 26 (T): 2.467 0.006 ----- 0.355 -0.017 -0.317 RESID 27 (I): 2.753 0.345 ----- 0.363 2.331 1.445 RESID 28 (T): -2.648 -0.403 ----- -0.097 0.612 -1.094 RESID 29 (T): -1.699 -0.223 ----- -0.220 -0.020 0.258 RESID 30 (K): -1.490 0.118 ----- -0.445 0.156 0.057 RESID 31 (E): 2.355 -0.008 ----- 0.986 0.203 -0.322 RESID 32 (L): -0.136 -0.325 ----- 1.047 0.091 0.628 RESID 33 (G): 1.496 ----- ----- 1.930 ----- 0.705 RESID 34 (T): 1.274 0.051 ----- 1.168 0.181 0.374 RESID 35 (V): 0.999 -0.156 ----- 1.282 -0.157 0.469 RESID 36 (M): -0.172 -0.003 ----- -0.605 -1.262 0.982 RESID 37 (R): 0.285 0.685 ----- -0.197 -0.496 0.140 RESID 38 (S): 5.426 -0.159 ----- 2.623 -0.211 0.316 RESID 39 (L): -0.338 -0.314 ----- -0.883 -2.624 -0.354 RESID 40 (G): 0.237 ----- ----- -0.032 ----- -0.084 RESID 41 (Q): 0.170 0.615 ----- -1.971 2.007 -0.356 RESID 42 (N): -6.221 ----- ----- -0.368 -0.141 0.125 RESID 43 (P): ----- 0.237 ----- -0.181 -0.916 ----- RESID 44 (T): 0.794 0.367 ----- -0.401 0.845 -0.229 RESID 45 (E): -1.323 -0.013 ----- -0.631 0.365 -0.153 RESID 46 (A): -0.811 -0.002 ----- 0.089 0.194 -0.137 RESID 47 (E): -0.082 -0.028 ----- 0.212 0.323 -0.021 RESID 48 (L): -1.270 -0.131 ----- -0.039 0.422 0.081 RESID 49 (Q): -1.302 -0.033 ----- -0.931 -0.236 -0.230 RESID 50 (D): 0.340 0.054 ----- 0.789 -0.338 0.015 RESID 51 (M): 1.279 -0.116 ----- 2.088 1.221 0.400 RESID 52 (I): 1.126 0.077 ----- 0.994 -1.780 -0.140 RESID 53 (N): -0.193 -0.018 ----- 0.598 -0.784 1.064 RESID 54 (E): -0.591 -0.205 ----- 1.065 0.470 0.054 RESID 55 (V): -5.739 0.062 ----- -2.222 -1.153 -0.127 RESID 56 (D): -0.029 -0.098 ----- -0.434 -0.693 -0.565 RESID 57 (A): 2.731 -0.035 ----- 1.319 0.633 -0.065 RESID 58 (D): -3.887 0.123 ----- -1.194 -0.862 0.041 RESID 59 (G): -1.266 ----- ----- 2.118 ----- -0.697 RESID 60 (N): 2.229 -0.177 ----- 0.673 -2.082 -1.061 RESID 61 (G): 4.419 ----- ----- -0.454 ----- 1.720 RESID 62 (T): -6.826 -0.274 ----- -1.957 0.534 -0.598 RESID 63 (I): -1.982 0.641 ----- -1.954 -2.111 0.446 RESID 64 (D): 0.412 0.367 ----- -0.694 -1.417 -0.367 RESID 65 (F): -1.119 -0.436 ----- -0.678 -0.278 -0.306 RESID 66 (P): ----- -0.450 ----- 0.766 -0.416 ----- RESID 67 (E): -0.620 -0.150 ----- -0.290 0.517 -0.065 RESID 68 (F): 1.205 -0.512 ----- -0.238 1.350 -0.188 RESID 69 (L): 2.074 -0.442 ----- 0.295 -0.338 0.385 RESID 70 (T): 1.325 -0.578 ----- 2.161 -0.531 0.122 RESID 71 (M): -2.722 -0.256 ----- 0.584 -1.774 -1.088 RESID 72 (M): 2.645 -0.471 ----- 2.197 -1.158 0.631 RESID 73 (A): -0.901 -0.460 ----- 1.880 -2.412 0.888 RESID 74 (R): -4.969 -0.230 ----- 3.416 1.672 -0.417 RESID 75 (K): -2.242 -0.035 ----- 1.162 -0.349 0.006 RESID 76 (M): -4.729 -0.111 ----- 1.313 -0.615 -0.589 RESID 77 (K): 0.417 0.119 ----- -0.680 0.465 -0.621 RESID 78 (D): 1.440 -0.129 ----- 0.905 -0.582 0.225 RESID 79 (T): -4.193 -0.162 ----- -0.201 -0.197 -0.328 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 76 Average Difference: 0.154 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 83 Average Difference: 0.047 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 78 Average Difference: -0.427 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 72 Average Difference: 0.179 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 76 Average Difference: -0.067 +/- 0.662 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 119.903 -2.513 RESID 2 (D): HA 4.521 4.521 4.656 -0.135 RESID 2 (D): CA 55.014 55.014 54.648 0.366 RESID 2 (D): CB 40.955 40.955 40.196 0.759 RESID 2 (D): H 8.039 8.039 8.395 -0.356 RESID 3 (Q): N 118.072 118.072 123.461 -5.389 RESID 3 (Q): HA 4.357 4.357 4.435 -0.078 RESID 3 (Q): CA 55.636 55.636 56.201 -0.565 RESID 3 (Q): CB 29.695 29.695 29.781 -0.086 RESID 3 (Q): H 7.949 7.949 8.098 -0.149 RESID 4 (L): N 121.793 121.793 122.479 -0.686 RESID 4 (L): HA 4.692 4.692 4.479 0.213 RESID 4 (L): CA 54.358 54.358 54.700 -0.342 RESID 4 (L): CB 43.712 43.712 40.973 2.739 RESID 4 (L): H 7.841 7.841 8.458 -0.617 RESID 5 (T): N 112.587 112.587 115.633 -3.046 RESID 5 (T): HA 4.772 4.772 4.229 0.543 RESID 5 (T): CA 60.388 60.388 63.645 -3.257 RESID 5 (T): CB 71.243 71.243 69.334 1.909 RESID 5 (T): H 8.625 8.625 7.576 1.049 RESID 6 (E): N 120.574 120.574 119.058 1.516 RESID 6 (E): HA 3.976 3.976 4.113 -0.137 RESID 6 (E): CA 60.180 60.180 57.276 2.905 RESID 6 (E): CB 29.285 29.285 29.424 -0.139 RESID 6 (E): H 8.995 8.995 8.706 0.289 RESID 7 (E): N 119.338 119.338 118.483 0.855 RESID 7 (E): HA 4.063 4.063 4.432 -0.369 RESID 7 (E): CA 60.062 60.062 57.133 2.929 RESID 7 (E): CB 29.198 29.198 29.698 -0.500 RESID 7 (E): H 8.678 8.678 8.288 0.390 RESID 8 (Q): N 120.308 120.308 118.872 1.436 RESID 8 (Q): HA 3.874 3.874 4.408 -0.534 RESID 8 (Q): CA 58.626 58.626 57.351 1.275 RESID 8 (Q): CB 29.201 29.201 29.341 -0.140 RESID 8 (Q): H 7.684 7.684 8.270 -0.586 RESID 9 (I): N 119.371 119.371 120.008 -0.637 RESID 9 (I): HA 3.675 3.675 3.781 -0.106 RESID 9 (I): CA 66.241 66.241 64.319 1.922 RESID 9 (I): CB 37.702 37.702 37.230 0.472 RESID 9 (I): H 8.339 8.339 7.765 0.574 RESID 10 (A): N 121.339 121.339 120.832 0.507 RESID 10 (A): HA 4.118 4.118 4.053 0.065 RESID 10 (A): CA 55.648 55.648 54.959 0.689 RESID 10 (A): CB 17.908 17.908 18.329 -0.421 RESID 10 (A): H 8.048 8.048 8.359 -0.311 RESID 11 (E): N 119.886 119.886 116.638 3.248 RESID 11 (E): HA 4.187 4.187 4.310 -0.123 RESID 11 (E): CA 59.577 59.577 57.272 2.305 RESID 11 (E): CB 29.306 29.306 29.782 -0.476 RESID 11 (E): H 7.792 7.792 8.033 -0.240 RESID 12 (F): N 119.957 119.957 119.923 0.034 RESID 12 (F): HA 5.011 5.011 4.271 0.740 RESID 12 (F): CA 59.173 59.173 61.450 -2.277 RESID 12 (F): CB 37.617 37.617 39.128 -1.511 RESID 12 (F): H 8.527 8.527 7.573 0.954 RESID 13 (K): N 123.937 123.937 118.869 5.068 RESID 13 (K): HA 4.015 4.015 4.348 -0.333 RESID 13 (K): CA 60.169 60.169 59.717 0.452 RESID 13 (K): CB 31.986 31.986 32.030 -0.044 RESID 13 (K): H 9.246 9.246 8.059 1.187 RESID 14 (E): N 120.885 120.885 119.254 1.631 RESID 14 (E): HA 4.130 4.130 4.133 -0.003 RESID 14 (E): CA 59.653 59.653 58.668 0.985 RESID 14 (E): CB 29.125 29.125 28.750 0.375 RESID 14 (E): H 7.956 7.956 8.158 -0.202 RESID 15 (A): N 121.878 121.878 121.546 0.332 RESID 15 (A): HA 4.257 4.257 3.985 0.272 RESID 15 (A): CA 55.565 55.565 54.610 0.955 RESID 15 (A): CB 18.237 18.237 18.012 0.225 RESID 15 (A): H 8.129 8.129 7.297 0.832 RESID 16 (F): N 118.993 118.993 111.781 7.212 RESID 16 (F): HA 3.326 3.326 4.446 -1.120 RESID 16 (F): CA 62.270 62.270 57.873 4.397 RESID 16 (F): CB 39.695 39.695 37.379 2.316 RESID 16 (F): H 8.800 8.800 7.329 1.471 RESID 17 (S): N 113.609 113.609 113.815 -0.206 RESID 17 (S): HA 4.166 4.166 4.633 -0.467 RESID 17 (S): CA 61.564 61.564 59.767 1.798 RESID 17 (S): CB 63.457 63.457 65.876 -2.419 RESID 17 (S): H 8.062 8.062 7.652 0.410 RESID 18 (L): N 120.325 120.325 120.229 0.096 RESID 18 (L): HA 4.005 4.005 4.491 -0.486 RESID 18 (L): CA 57.028 57.028 56.530 0.498 RESID 18 (L): CB 41.523 41.523 42.723 -1.200 RESID 18 (L): H 7.452 7.452 8.272 -0.820 RESID 19 (F): N 113.738 113.738 121.750 -8.012 RESID 19 (F): HA 4.245 4.245 4.214 0.031 RESID 19 (F): CA 59.530 59.530 60.860 -1.330 RESID 19 (F): CB 41.928 41.928 39.933 1.995 RESID 19 (F): H 7.187 7.187 7.820 -0.633 RESID 20 (D): N 116.566 116.566 116.712 -0.146 RESID 20 (D): HA 4.565 4.565 4.502 0.063 RESID 20 (D): CA 52.488 52.488 54.136 -1.648 RESID 20 (D): CB 39.280 39.280 42.929 -3.649 RESID 20 (D): H 7.733 7.733 7.584 0.149 RESID 21 (K): N 124.387 124.387 122.112 2.275 RESID 21 (K): HA 3.987 3.987 4.420 -0.433 RESID 21 (K): CA 58.353 58.353 56.138 2.215 RESID 21 (K): CB 32.514 32.514 32.811 -0.297 RESID 21 (K): H 7.668 7.668 8.346 -0.678 RESID 22 (D): N 114.142 114.142 119.345 -5.203 RESID 22 (D): HA 4.594 4.594 4.645 -0.051 RESID 22 (D): CA 52.934 52.934 55.003 -2.069 RESID 22 (D): CB 39.645 39.645 42.300 -2.655 RESID 22 (D): H 8.135 8.135 8.102 0.033 RESID 23 (G): N 109.286 109.286 108.582 0.704 RESID 23 (G): CA 47.308 47.308 45.064 2.244 RESID 23 (G): H 7.683 7.683 9.254 -1.571 RESID 24 (D): N 120.949 120.949 120.777 0.172 RESID 24 (D): HA 4.525 4.525 4.568 -0.043 RESID 24 (D): CA 53.891 53.891 54.776 -0.885 RESID 24 (D): CB 40.513 40.513 41.219 -0.706 RESID 24 (D): H 8.477 8.477 7.921 0.556 RESID 25 (G): N 112.905 112.905 107.823 5.082 RESID 25 (G): CA 45.496 45.496 45.124 0.372 RESID 25 (G): H 10.567 10.567 8.900 1.667 RESID 26 (T): N 112.165 112.165 112.931 -0.766 RESID 26 (T): HA 5.421 5.421 4.557 0.864 RESID 26 (T): CA 59.692 59.692 60.579 -0.887 RESID 26 (T): CB 72.792 72.792 71.655 1.137 RESID 26 (T): H 8.238 8.238 8.547 -0.309 RESID 27 (I): N 126.801 126.801 125.022 1.779 RESID 27 (I): HA 4.846 4.846 4.482 0.364 RESID 27 (I): CA 61.302 61.302 61.287 0.015 RESID 27 (I): CB 40.312 40.312 36.910 3.402 RESID 27 (I): H 9.970 9.970 8.731 1.239 RESID 28 (T): N 116.315 116.315 121.613 -5.298 RESID 28 (T): HA 4.921 4.921 5.068 -0.147 RESID 28 (T): CA 59.359 59.359 59.947 -0.588 RESID 28 (T): CB 72.614 72.614 72.035 0.579 RESID 28 (T): H 8.356 8.356 8.340 0.016 RESID 29 (T): N 113.124 113.124 116.083 -2.959 RESID 29 (T): HA 3.748 3.748 3.896 -0.148 RESID 29 (T): CA 66.445 66.445 66.362 0.083 RESID 29 (T): CB 68.069 68.069 68.322 -0.253 RESID 29 (T): H 9.115 9.115 9.046 0.069 RESID 30 (K): N 120.485 120.485 123.060 -2.575 RESID 30 (K): HA 4.106 4.106 3.981 0.125 RESID 30 (K): CA 59.216 59.216 59.801 -0.585 RESID 30 (K): CB 32.546 32.546 32.056 0.490 RESID 30 (K): H 7.639 7.639 8.285 -0.646 RESID 31 (E): N 121.786 121.786 119.030 2.756 RESID 31 (E): HA 4.003 4.003 3.942 0.061 RESID 31 (E): CA 59.642 59.642 58.666 0.976 RESID 31 (E): CB 29.605 29.605 29.150 0.455 RESID 31 (E): H 7.693 7.693 7.778 -0.085 RESID 32 (L): N 120.699 120.699 121.153 -0.454 RESID 32 (L): HA 4.093 4.093 4.351 -0.258 RESID 32 (L): CA 58.340 58.340 57.536 0.804 RESID 32 (L): CB 42.173 42.173 42.112 0.061 RESID 32 (L): H 8.585 8.585 7.740 0.845 RESID 33 (G): N 106.061 106.061 105.217 0.844 RESID 33 (G): CA 48.681 48.681 47.527 1.154 RESID 33 (G): H 8.715 8.715 8.624 0.091 RESID 34 (T): N 118.195 118.195 115.579 2.616 RESID 34 (T): HA 3.929 3.929 3.932 -0.003 RESID 34 (T): CA 66.961 66.961 65.720 1.241 RESID 34 (T): CB 68.764 68.764 68.589 0.175 RESID 34 (T): H 7.947 7.947 7.776 0.171 RESID 35 (V): N 122.412 122.412 121.791 0.621 RESID 35 (V): HA 3.609 3.609 3.732 -0.123 RESID 35 (V): CA 66.554 66.554 65.455 1.099 RESID 35 (V): CB 31.479 31.479 31.440 0.039 RESID 35 (V): H 7.760 7.760 7.322 0.438 RESID 36 (M): N 118.407 118.407 117.815 0.592 RESID 36 (M): HA 4.104 4.104 4.029 0.075 RESID 36 (M): CA 58.532 58.532 59.448 -0.916 RESID 36 (M): CB 30.782 30.782 32.228 -1.446 RESID 36 (M): H 8.583 8.583 7.494 1.089 RESID 37 (R): N 119.070 119.070 120.039 -0.969 RESID 37 (R): HA 4.789 4.789 4.089 0.700 RESID 37 (R): CA 59.141 59.141 59.665 -0.524 RESID 37 (R): CB 30.019 30.019 30.317 -0.298 RESID 37 (R): H 8.499 8.499 8.601 -0.102 RESID 38 (S): N 118.897 118.897 114.068 4.829 RESID 38 (S): HA 4.417 4.417 4.381 0.036 RESID 38 (S): CA 61.450 61.450 60.256 1.194 RESID 38 (S): CB 62.846 62.846 63.209 -0.363 RESID 38 (S): H 7.965 7.965 7.714 0.251 RESID 39 (L): N 120.765 120.765 121.844 -1.079 RESID 39 (L): HA 4.489 4.489 4.574 -0.085 RESID 39 (L): CA 54.576 54.576 55.630 -1.054 RESID 39 (L): CB 41.963 41.963 43.850 -1.887 RESID 39 (L): H 7.387 7.387 7.312 0.075 RESID 40 (G): N 107.022 107.022 106.268 0.754 RESID 40 (G): CA 45.637 45.637 45.373 0.265 RESID 40 (G): H 7.889 7.889 8.204 -0.315 RESID 41 (Q): N 118.231 118.231 119.511 -1.280 RESID 41 (Q): HA 4.495 4.495 3.817 0.678 RESID 41 (Q): CA 54.440 54.440 56.492 -2.052 RESID 41 (Q): CB 30.703 30.703 28.747 1.956 RESID 41 (Q): H 7.747 7.747 8.012 -0.265 RESID 42 (N): N 116.416 116.416 120.605 -4.189 RESID 42 (N): CA 51.308 51.308 50.907 0.401 RESID 42 (N): CB 39.272 39.272 40.007 -0.735 RESID 42 (N): H 8.663 8.663 8.454 0.209 RESID 43 (P): HA 4.742 4.742 4.559 0.183 RESID 43 (P): CA 62.393 62.393 62.495 -0.102 RESID 43 (P): CB 31.969 31.969 32.850 -0.881 RESID 44 (T): N 112.768 112.768 111.995 0.773 RESID 44 (T): HA 4.723 4.723 4.389 0.334 RESID 44 (T): CA 60.656 60.656 60.965 -0.309 RESID 44 (T): CB 71.220 71.220 70.338 0.882 RESID 44 (T): H 8.790 8.790 9.164 -0.374 RESID 45 (E): N 120.454 120.454 121.447 -0.993 RESID 45 (E): HA 3.970 3.970 4.043 -0.073 RESID 45 (E): CA 60.178 60.178 60.335 -0.157 RESID 45 (E): CB 29.056 29.056 28.684 0.372 RESID 45 (E): H 8.771 8.771 8.920 -0.149 RESID 46 (A): N 120.779 120.779 122.276 -1.497 RESID 46 (A): HA 4.105 4.105 4.129 -0.024 RESID 46 (A): CA 55.119 55.119 54.990 0.129 RESID 46 (A): CB 18.275 18.275 18.207 0.068 RESID 46 (A): H 8.187 8.187 8.210 -0.023 RESID 47 (E): N 118.876 118.876 119.101 -0.225 RESID 47 (E): HA 3.988 3.988 4.018 -0.029 RESID 47 (E): CA 59.179 59.179 58.971 0.208 RESID 47 (E): CB 29.871 29.871 29.561 0.311 RESID 47 (E): H 7.628 7.628 7.758 -0.130 RESID 48 (L): N 119.668 119.668 120.858 -1.190 RESID 48 (L): HA 3.952 3.952 4.039 -0.087 RESID 48 (L): CA 57.831 57.831 58.107 -0.276 RESID 48 (L): CB 42.435 42.435 41.998 0.437 RESID 48 (L): H 8.104 8.104 8.135 -0.031 RESID 49 (Q): N 118.133 118.133 118.327 -0.194 RESID 49 (Q): HA 3.851 3.851 4.017 -0.166 RESID 49 (Q): CA 58.616 58.616 58.903 -0.286 RESID 49 (Q): CB 28.202 28.202 28.701 -0.499 RESID 49 (Q): H 8.168 8.168 7.785 0.383 RESID 50 (D): N 120.259 120.259 120.575 -0.316 RESID 50 (D): HA 4.459 4.459 4.398 0.061 RESID 50 (D): CA 57.787 57.787 56.977 0.810 RESID 50 (D): CB 40.475 40.475 40.724 -0.249 RESID 50 (D): H 8.053 8.053 8.470 -0.417 RESID 51 (M): N 119.290 119.290 117.106 2.184 RESID 51 (M): HA 4.095 4.095 4.304 -0.209 RESID 51 (M): CA 60.031 60.031 57.306 2.725 RESID 51 (M): CB 33.629 33.629 32.327 1.302 RESID 51 (M): H 7.948 7.948 7.820 0.128 RESID 52 (I): N 119.018 119.018 119.468 -0.450 RESID 52 (I): HA 3.942 3.942 4.014 -0.072 RESID 52 (I): CA 63.568 63.568 61.777 1.791 RESID 52 (I): CB 36.623 36.623 38.297 -1.674 RESID 52 (I): H 7.793 7.793 7.584 0.209 RESID 53 (N): N 118.406 118.406 119.072 -0.666 RESID 53 (N): HA 4.427 4.427 4.515 -0.088 RESID 53 (N): CA 56.145 56.145 55.181 0.964 RESID 53 (N): CB 38.100 38.100 38.992 -0.892 RESID 53 (N): H 8.853 8.853 7.618 1.235 RESID 54 (E): N 116.393 116.393 118.770 -2.377 RESID 54 (E): HA 4.064 4.064 4.391 -0.327 RESID 54 (E): CA 59.025 59.025 56.569 2.456 RESID 54 (E): CB 30.347 30.347 29.460 0.887 RESID 54 (E): H 7.723 7.723 7.687 0.036 RESID 55 (V): N 112.052 112.052 117.565 -5.513 RESID 55 (V): HA 4.206 4.206 4.136 0.070 RESID 55 (V): CA 60.952 60.952 63.480 -2.528 RESID 55 (V): CB 33.117 33.117 33.982 -0.865 RESID 55 (V): H 7.154 7.154 7.561 -0.407 RESID 56 (D): N 121.462 121.462 123.044 -1.582 RESID 56 (D): HA 4.483 4.483 4.830 -0.347 RESID 56 (D): CA 53.871 53.871 52.589 1.282 RESID 56 (D): CB 40.414 40.414 40.219 0.195 RESID 56 (D): H 7.652 7.652 8.017 -0.365 RESID 57 (A): N 131.294 131.294 127.806 3.488 RESID 57 (A): HA 4.216 4.216 4.028 0.188 RESID 57 (A): CA 54.533 54.533 54.610 -0.077 RESID 57 (A): CB 19.810 19.810 18.921 0.889 RESID 57 (A): H 8.067 8.067 7.796 0.271 RESID 58 (D): N 113.873 113.873 116.169 -2.296 RESID 58 (D): HA 4.652 4.652 4.478 0.174 RESID 58 (D): CA 52.885 52.885 53.800 -0.915 RESID 58 (D): CB 39.916 39.916 40.290 -0.374 RESID 58 (D): H 8.236 8.236 7.984 0.252 RESID 59 (G): N 108.338 108.338 109.289 -0.951 RESID 59 (G): CA 47.252 47.252 45.489 1.763 RESID 59 (G): H 7.574 7.574 7.937 -0.363 RESID 60 (N): N 118.885 118.885 118.748 0.137 RESID 60 (N): HA 4.628 4.628 4.831 -0.203 RESID 60 (N): CA 52.889 52.889 53.104 -0.215 RESID 60 (N): CB 37.683 37.683 40.176 -2.494 RESID 60 (N): H 8.167 8.167 9.350 -1.183 RESID 61 (G): N 113.590 113.590 110.511 3.079 RESID 61 (G): CA 45.648 45.648 45.269 0.379 RESID 61 (G): H 10.620 10.620 9.211 1.409 RESID 62 (T): N 108.235 108.235 114.538 -6.303 RESID 62 (T): HA 4.822 4.822 5.075 -0.253 RESID 62 (T): CA 59.531 59.531 61.680 -2.149 RESID 62 (T): CB 72.479 72.479 72.207 0.272 RESID 62 (T): H 7.671 7.671 7.588 0.083 RESID 63 (I): N 124.438 124.438 126.619 -2.181 RESID 63 (I): HA 5.357 5.357 4.774 0.583 RESID 63 (I): CA 58.123 58.123 59.899 -1.776 RESID 63 (I): CB 38.406 38.406 40.428 -2.022 RESID 63 (I): H 8.816 8.816 8.729 0.087 RESID 64 (D): N 128.393 128.393 128.585 -0.192 RESID 64 (D): HA 5.455 5.455 4.867 0.588 RESID 64 (D): CA 51.924 51.924 52.802 -0.878 RESID 64 (D): CB 42.237 42.237 43.798 -1.561 RESID 64 (D): H 8.811 8.811 9.216 -0.405 RESID 65 (F): N 118.159 118.159 119.602 -1.443 RESID 65 (F): HA 3.993 3.993 4.448 -0.455 RESID 65 (F): CA 63.050 63.050 63.737 -0.688 RESID 65 (F): CB 35.932 35.932 36.204 -0.272 RESID 65 (F): H 8.926 8.926 9.061 -0.135 RESID 66 (P): HA 3.827 3.827 4.278 -0.451 RESID 66 (P): CA 66.950 66.950 66.348 0.602 RESID 66 (P): CB 30.758 30.758 31.166 -0.409 RESID 67 (E): N 117.916 117.916 118.525 -0.609 RESID 67 (E): HA 3.988 3.988 4.165 -0.177 RESID 67 (E): CA 59.100 59.100 59.459 -0.359 RESID 67 (E): CB 29.855 29.855 29.302 0.553 RESID 67 (E): H 8.267 8.267 8.421 -0.154 RESID 68 (F): N 123.365 123.365 122.276 1.089 RESID 68 (F): HA 3.632 3.632 4.220 -0.588 RESID 68 (F): CA 61.413 61.413 61.656 -0.243 RESID 68 (F): CB 40.628 40.628 39.233 1.395 RESID 68 (F): H 8.631 8.631 8.750 -0.119 RESID 69 (L): N 120.250 120.250 117.170 3.080 RESID 69 (L): HA 3.304 3.304 4.007 -0.703 RESID 69 (L): CA 57.940 57.940 58.001 -0.061 RESID 69 (L): CB 41.342 41.342 41.522 -0.180 RESID 69 (L): H 9.006 9.006 8.520 0.486 RESID 70 (T): N 114.585 114.585 113.229 1.356 RESID 70 (T): HA 3.640 3.640 4.092 -0.452 RESID 70 (T): CA 66.819 66.819 65.686 1.133 RESID 70 (T): CB 68.615 68.615 68.954 -0.340 RESID 70 (T): H 7.671 7.671 7.304 0.367 RESID 71 (M): N 120.319 120.319 123.109 -2.790 RESID 71 (M): HA 3.825 3.825 4.069 -0.244 RESID 71 (M): CA 58.513 58.513 58.242 0.271 RESID 71 (M): CB 30.796 30.796 32.174 -1.378 RESID 71 (M): H 7.095 7.095 8.530 -1.435 RESID 72 (M): N 118.715 118.715 119.325 -0.610 RESID 72 (M): HA 3.802 3.802 4.149 -0.347 RESID 72 (M): CA 56.247 56.247 56.566 -0.319 RESID 72 (M): CB 30.368 30.368 31.981 -1.613 RESID 72 (M): H 8.004 8.004 8.024 -0.020 RESID 73 (A): N 121.244 121.244 120.448 0.796 RESID 73 (A): HA 4.028 4.028 4.404 -0.376 RESID 73 (A): CA 54.594 54.594 52.553 2.041 RESID 73 (A): CB 18.233 18.233 19.379 -1.146 RESID 73 (A): H 8.298 8.298 7.218 1.080 RESID 74 (R): N 116.638 116.638 120.413 -3.775 RESID 74 (R): HA 4.086 4.086 4.290 -0.204 RESID 74 (R): CA 58.442 58.442 55.047 3.395 RESID 74 (R): CB 30.239 30.239 28.337 1.903 RESID 74 (R): H 7.378 7.378 7.527 -0.149 RESID 75 (K): N 118.910 118.910 121.660 -2.750 RESID 75 (K): HA 4.208 4.208 4.232 -0.024 RESID 75 (K): CA 57.508 57.508 56.550 0.958 RESID 75 (K): CB 32.532 32.532 33.063 -0.531 RESID 75 (K): H 7.779 7.779 7.882 -0.103 RESID 76 (M): N 117.825 117.825 121.419 -3.594 RESID 76 (M): HA 4.353 4.353 4.513 -0.160 RESID 76 (M): CA 56.880 56.880 54.726 2.154 RESID 76 (M): CB 32.784 32.784 34.260 -1.476 RESID 76 (M): H 7.789 7.789 8.342 -0.553 RESID 77 (K): N 119.283 119.283 120.983 -1.700 RESID 77 (K): HA 4.355 4.355 4.404 -0.049 RESID 77 (K): CA 56.490 56.490 56.042 0.448 RESID 77 (K): CB 33.115 33.115 32.576 0.539 RESID 77 (K): H 7.711 7.711 8.443 -0.732 RESID 78 (D): N 121.107 121.107 120.199 0.908 RESID 78 (D): HA 4.695 4.695 4.636 0.059 RESID 78 (D): CA 54.680 54.680 54.240 0.440 RESID 78 (D): CB 41.207 41.207 41.393 -0.186 RESID 78 (D): H 8.089 8.089 7.705 0.384 RESID 79 (T): N 112.761 112.761 117.834 -5.073 RESID 79 (T): HA 4.390 4.390 4.355 0.035 RESID 79 (T): CA 61.469 61.469 62.415 -0.946 RESID 79 (T): CB 70.178 70.178 68.232 1.946 RESID 79 (T): H 7.935 7.935 8.298 -0.363 N HA C CA CB H RESID 3 (Q): -5.389 -0.078 ----- -0.565 -0.086 -0.149 RESID 4 (L): -0.686 0.213 ----- -0.342 2.739 -0.617 RESID 5 (T): -3.046 0.543 ----- -3.257 1.909 1.049 RESID 6 (E): 1.516 -0.137 ----- 2.905 -0.139 0.289 RESID 7 (E): 0.855 -0.369 ----- 2.929 -0.500 0.390 RESID 8 (Q): 1.436 -0.534 ----- 1.275 -0.140 -0.586 RESID 9 (I): -0.637 -0.106 ----- 1.922 0.472 0.574 RESID 10 (A): 0.507 0.065 ----- 0.689 -0.421 -0.311 RESID 11 (E): 3.248 -0.123 ----- 2.305 -0.476 -0.240 RESID 12 (F): 0.034 0.740 ----- -2.277 -1.511 0.954 RESID 13 (K): 5.068 -0.333 ----- 0.452 -0.044 1.187 RESID 14 (E): 1.631 -0.003 ----- 0.985 0.375 -0.202 RESID 15 (A): 0.332 0.272 ----- 0.955 0.225 0.832 RESID 16 (F): 7.212 -1.120 ----- 4.397 2.316 1.471 RESID 17 (S): -0.206 -0.467 ----- 1.798 -2.419 0.410 RESID 18 (L): 0.096 -0.486 ----- 0.498 -1.200 -0.820 RESID 19 (F): -8.012 0.031 ----- -1.330 1.995 -0.633 RESID 20 (D): -0.146 0.063 ----- -1.648 -3.649 0.149 RESID 21 (K): 2.275 -0.433 ----- 2.215 -0.297 -0.678 RESID 22 (D): -5.203 -0.051 ----- -2.069 -2.655 0.033 RESID 23 (G): 0.704 ----- ----- 2.244 ----- -1.571 RESID 24 (D): 0.172 -0.043 ----- -0.885 -0.706 0.556 RESID 25 (G): 5.082 ----- ----- 0.372 ----- 1.667 RESID 26 (T): -0.766 0.864 ----- -0.887 1.137 -0.309 RESID 27 (I): 1.779 0.364 ----- 0.015 3.402 1.239 RESID 28 (T): -5.298 -0.147 ----- -0.588 0.579 0.016 RESID 29 (T): -2.959 -0.148 ----- 0.083 -0.253 0.069 RESID 30 (K): -2.575 0.125 ----- -0.585 0.490 -0.646 RESID 31 (E): 2.756 0.061 ----- 0.976 0.455 -0.085 RESID 32 (L): -0.454 -0.258 ----- 0.804 0.061 0.845 RESID 33 (G): 0.844 ----- ----- 1.154 ----- 0.091 RESID 34 (T): 2.616 -0.003 ----- 1.241 0.175 0.171 RESID 35 (V): 0.621 -0.123 ----- 1.099 0.039 0.438 RESID 36 (M): 0.592 0.075 ----- -0.916 -1.446 1.089 RESID 37 (R): -0.969 0.700 ----- -0.524 -0.298 -0.102 RESID 38 (S): 4.829 0.036 ----- 1.194 -0.363 0.251 RESID 39 (L): -1.079 -0.085 ----- -1.054 -1.887 0.075 RESID 40 (G): 0.754 ----- ----- 0.265 ----- -0.315 RESID 41 (Q): -1.280 0.678 ----- -2.052 1.956 -0.265 RESID 42 (N): -4.189 ----- ----- 0.401 -0.735 0.209 RESID 43 (P): ----- 0.183 ----- -0.102 -0.881 ----- RESID 44 (T): 0.773 0.334 ----- -0.309 0.882 -0.374 RESID 45 (E): -0.993 -0.073 ----- -0.157 0.372 -0.149 RESID 46 (A): -1.497 -0.024 ----- 0.129 0.068 -0.023 RESID 47 (E): -0.225 -0.029 ----- 0.208 0.311 -0.130 RESID 48 (L): -1.190 -0.087 ----- -0.276 0.437 -0.031 RESID 49 (Q): -0.194 -0.166 ----- -0.286 -0.499 0.383 RESID 50 (D): -0.316 0.061 ----- 0.810 -0.249 -0.417 RESID 51 (M): 2.184 -0.209 ----- 2.725 1.302 0.128 RESID 52 (I): -0.450 -0.072 ----- 1.791 -1.674 0.209 RESID 53 (N): -0.666 -0.088 ----- 0.964 -0.892 1.235 RESID 54 (E): -2.377 -0.327 ----- 2.456 0.887 0.036 RESID 55 (V): -5.513 0.070 ----- -2.528 -0.865 -0.407 RESID 56 (D): -1.582 -0.347 ----- 1.282 0.195 -0.365 RESID 57 (A): 3.488 0.188 ----- -0.077 0.889 0.271 RESID 58 (D): -2.296 0.174 ----- -0.915 -0.374 0.252 RESID 59 (G): -0.951 ----- ----- 1.763 ----- -0.363 RESID 60 (N): 0.137 -0.203 ----- -0.215 -2.494 -1.183 RESID 61 (G): 3.079 ----- ----- 0.379 ----- 1.409 RESID 62 (T): -6.303 -0.253 ----- -2.149 0.272 0.083 RESID 63 (I): -2.181 0.583 ----- -1.776 -2.022 0.087 RESID 64 (D): -0.192 0.588 ----- -0.878 -1.561 -0.405 RESID 65 (F): -1.443 -0.455 ----- -0.688 -0.272 -0.135 RESID 66 (P): ----- -0.451 ----- 0.602 -0.409 ----- RESID 67 (E): -0.609 -0.177 ----- -0.359 0.553 -0.154 RESID 68 (F): 1.089 -0.588 ----- -0.243 1.395 -0.119 RESID 69 (L): 3.080 -0.703 ----- -0.061 -0.180 0.486 RESID 70 (T): 1.356 -0.452 ----- 1.133 -0.340 0.367 RESID 71 (M): -2.790 -0.244 ----- 0.271 -1.378 -1.435 RESID 72 (M): -0.610 -0.347 ----- -0.319 -1.613 -0.020 RESID 73 (A): 0.796 -0.376 ----- 2.041 -1.146 1.080 RESID 74 (R): -3.775 -0.204 ----- 3.395 1.903 -0.149 RESID 75 (K): -2.750 -0.024 ----- 0.958 -0.531 -0.103 RESID 76 (M): -3.594 -0.160 ----- 2.154 -1.476 -0.553 RESID 77 (K): -1.700 -0.049 ----- 0.448 0.539 -0.732 RESID 78 (D): 0.908 0.059 ----- 0.440 -0.186 0.384 RESID 79 (T): -5.073 0.035 ----- -0.946 1.946 -0.363 DATA CS_STAT_INFO N RMS: 2.769 ppm Count: 76 Average Difference: 0.432 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 83 Average Difference: 0.024 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 78 Average Difference: -0.336 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 72 Average Difference: 0.100 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 76 Average Difference: -0.065 +/- 0.636 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 121.164 -3.774 RESID 2 (D): HA 4.521 4.521 4.716 -0.195 RESID 2 (D): CA 55.014 55.014 54.416 0.598 RESID 2 (D): CB 40.955 40.955 40.911 0.044 RESID 2 (D): H 8.039 8.039 8.367 -0.328 RESID 3 (Q): N 118.072 118.072 124.651 -6.579 RESID 3 (Q): HA 4.357 4.357 4.449 -0.092 RESID 3 (Q): CA 55.636 55.636 56.284 -0.648 RESID 3 (Q): CB 29.695 29.695 30.178 -0.483 RESID 3 (Q): H 7.949 7.949 8.373 -0.424 RESID 4 (L): N 121.793 121.793 122.915 -1.122 RESID 4 (L): HA 4.692 4.692 4.417 0.275 RESID 4 (L): CA 54.358 54.358 54.742 -0.384 RESID 4 (L): CB 43.712 43.712 40.286 3.426 RESID 4 (L): H 7.841 7.841 8.326 -0.485 RESID 5 (T): N 112.587 112.587 115.651 -3.064 RESID 5 (T): HA 4.772 4.772 4.263 0.509 RESID 5 (T): CA 60.388 60.388 62.590 -2.202 RESID 5 (T): CB 71.243 71.243 69.580 1.663 RESID 5 (T): H 8.625 8.625 7.891 0.734 RESID 6 (E): N 120.574 120.574 119.176 1.398 RESID 6 (E): HA 3.976 3.976 4.161 -0.185 RESID 6 (E): CA 60.180 60.180 57.168 3.012 RESID 6 (E): CB 29.285 29.285 28.845 0.440 RESID 6 (E): H 8.995 8.995 8.748 0.247 RESID 7 (E): N 119.338 119.338 118.238 1.100 RESID 7 (E): HA 4.063 4.063 4.296 -0.233 RESID 7 (E): CA 60.062 60.062 57.353 2.709 RESID 7 (E): CB 29.198 29.198 29.615 -0.417 RESID 7 (E): H 8.678 8.678 8.165 0.513 RESID 8 (Q): N 120.308 120.308 118.533 1.775 RESID 8 (Q): HA 3.874 3.874 4.073 -0.199 RESID 8 (Q): CA 58.626 58.626 57.284 1.342 RESID 8 (Q): CB 29.201 29.201 29.141 0.060 RESID 8 (Q): H 7.684 7.684 8.106 -0.422 RESID 9 (I): N 119.371 119.371 119.523 -0.152 RESID 9 (I): HA 3.675 3.675 3.719 -0.044 RESID 9 (I): CA 66.241 66.241 64.364 1.877 RESID 9 (I): CB 37.702 37.702 37.540 0.162 RESID 9 (I): H 8.339 8.339 7.528 0.811 RESID 10 (A): N 121.339 121.339 120.053 1.286 RESID 10 (A): HA 4.118 4.118 3.987 0.131 RESID 10 (A): CA 55.648 55.648 54.844 0.804 RESID 10 (A): CB 17.908 17.908 18.101 -0.193 RESID 10 (A): H 8.048 8.048 8.164 -0.116 RESID 11 (E): N 119.886 119.886 117.394 2.492 RESID 11 (E): HA 4.187 4.187 4.173 0.014 RESID 11 (E): CA 59.577 59.577 57.853 1.724 RESID 11 (E): CB 29.306 29.306 29.658 -0.352 RESID 11 (E): H 7.792 7.792 7.438 0.354 RESID 12 (F): N 119.957 119.957 118.624 1.333 RESID 12 (F): HA 5.011 5.011 4.409 0.602 RESID 12 (F): CA 59.173 59.173 59.164 0.009 RESID 12 (F): CB 37.617 37.617 38.549 -0.932 RESID 12 (F): H 8.527 8.527 7.343 1.184 RESID 13 (K): N 123.937 123.937 119.027 4.910 RESID 13 (K): HA 4.015 4.015 4.248 -0.233 RESID 13 (K): CA 60.169 60.169 59.444 0.725 RESID 13 (K): CB 31.986 31.986 32.075 -0.089 RESID 13 (K): H 9.246 9.246 7.959 1.287 RESID 14 (E): N 120.885 120.885 119.635 1.250 RESID 14 (E): HA 4.130 4.130 4.105 0.025 RESID 14 (E): CA 59.653 59.653 58.547 1.106 RESID 14 (E): CB 29.125 29.125 28.876 0.249 RESID 14 (E): H 7.956 7.956 7.528 0.428 RESID 15 (A): N 121.878 121.878 121.444 0.434 RESID 15 (A): HA 4.257 4.257 3.976 0.281 RESID 15 (A): CA 55.565 55.565 54.731 0.834 RESID 15 (A): CB 18.237 18.237 17.808 0.429 RESID 15 (A): H 8.129 8.129 7.280 0.849 RESID 16 (F): N 118.993 118.993 112.627 6.366 RESID 16 (F): HA 3.326 3.326 4.561 -1.235 RESID 16 (F): CA 62.270 62.270 57.801 4.469 RESID 16 (F): CB 39.695 39.695 37.971 1.724 RESID 16 (F): H 8.800 8.800 7.051 1.749 RESID 17 (S): N 113.609 113.609 114.057 -0.448 RESID 17 (S): HA 4.166 4.166 4.674 -0.508 RESID 17 (S): CA 61.564 61.564 59.652 1.912 RESID 17 (S): CB 63.457 63.457 65.934 -2.477 RESID 17 (S): H 8.062 8.062 7.546 0.516 RESID 18 (L): N 120.325 120.325 121.403 -1.078 RESID 18 (L): HA 4.005 4.005 4.447 -0.442 RESID 18 (L): CA 57.028 57.028 56.480 0.548 RESID 18 (L): CB 41.523 41.523 42.950 -1.427 RESID 18 (L): H 7.452 7.452 8.504 -1.052 RESID 19 (F): N 113.738 113.738 120.478 -6.740 RESID 19 (F): HA 4.245 4.245 4.375 -0.130 RESID 19 (F): CA 59.530 59.530 60.093 -0.563 RESID 19 (F): CB 41.928 41.928 39.853 2.075 RESID 19 (F): H 7.187 7.187 7.855 -0.668 RESID 20 (D): N 116.566 116.566 116.899 -0.333 RESID 20 (D): HA 4.565 4.565 4.582 -0.017 RESID 20 (D): CA 52.488 52.488 54.821 -2.333 RESID 20 (D): CB 39.280 39.280 42.071 -2.791 RESID 20 (D): H 7.733 7.733 7.707 0.026 RESID 21 (K): N 124.387 124.387 123.408 0.979 RESID 21 (K): HA 3.987 3.987 4.552 -0.565 RESID 21 (K): CA 58.353 58.353 55.897 2.456 RESID 21 (K): CB 32.514 32.514 33.282 -0.768 RESID 21 (K): H 7.668 7.668 8.593 -0.925 RESID 22 (D): N 114.142 114.142 119.658 -5.516 RESID 22 (D): HA 4.594 4.594 4.657 -0.063 RESID 22 (D): CA 52.934 52.934 54.852 -1.918 RESID 22 (D): CB 39.645 39.645 41.562 -1.917 RESID 22 (D): H 8.135 8.135 8.063 0.072 RESID 23 (G): N 109.286 109.286 109.010 0.276 RESID 23 (G): CA 47.308 47.308 45.450 1.858 RESID 23 (G): H 7.683 7.683 8.495 -0.812 RESID 24 (D): N 120.949 120.949 120.437 0.512 RESID 24 (D): HA 4.525 4.525 4.656 -0.131 RESID 24 (D): CA 53.891 53.891 53.049 0.842 RESID 24 (D): CB 40.513 40.513 41.208 -0.695 RESID 24 (D): H 8.477 8.477 8.588 -0.111 RESID 25 (G): N 112.905 112.905 109.168 3.737 RESID 25 (G): CA 45.496 45.496 45.776 -0.280 RESID 25 (G): H 10.567 10.567 8.672 1.895 RESID 26 (T): N 112.165 112.165 110.890 1.275 RESID 26 (T): HA 5.421 5.421 5.053 0.367 RESID 26 (T): CA 59.692 59.692 59.584 0.108 RESID 26 (T): CB 72.792 72.792 71.546 1.246 RESID 26 (T): H 8.238 8.238 8.565 -0.327 RESID 27 (I): N 126.801 126.801 127.625 -0.824 RESID 27 (I): HA 4.846 4.846 4.248 0.598 RESID 27 (I): CA 61.302 61.302 62.036 -0.734 RESID 27 (I): CB 40.312 40.312 37.096 3.216 RESID 27 (I): H 9.970 9.970 8.479 1.491 RESID 28 (T): N 116.315 116.315 119.829 -3.514 RESID 28 (T): HA 4.921 4.921 5.455 -0.534 RESID 28 (T): CA 59.359 59.359 59.473 -0.114 RESID 28 (T): CB 72.614 72.614 72.103 0.511 RESID 28 (T): H 8.356 8.356 9.220 -0.864 RESID 29 (T): N 113.124 113.124 115.052 -1.928 RESID 29 (T): HA 3.748 3.748 3.990 -0.242 RESID 29 (T): CA 66.445 66.445 66.380 0.065 RESID 29 (T): CB 68.069 68.069 68.039 0.030 RESID 29 (T): H 9.115 9.115 8.834 0.281 RESID 30 (K): N 120.485 120.485 122.215 -1.730 RESID 30 (K): HA 4.106 4.106 3.980 0.126 RESID 30 (K): CA 59.216 59.216 59.757 -0.541 RESID 30 (K): CB 32.546 32.546 32.328 0.218 RESID 30 (K): H 7.639 7.639 7.688 -0.049 RESID 31 (E): N 121.786 121.786 118.763 3.023 RESID 31 (E): HA 4.003 4.003 3.963 0.040 RESID 31 (E): CA 59.642 59.642 58.757 0.885 RESID 31 (E): CB 29.605 29.605 29.410 0.195 RESID 31 (E): H 7.693 7.693 7.804 -0.111 RESID 32 (L): N 120.699 120.699 120.818 -0.119 RESID 32 (L): HA 4.093 4.093 4.386 -0.293 RESID 32 (L): CA 58.340 58.340 57.046 1.294 RESID 32 (L): CB 42.173 42.173 42.210 -0.037 RESID 32 (L): H 8.585 8.585 7.539 1.046 RESID 33 (G): N 106.061 106.061 105.504 0.557 RESID 33 (G): CA 48.681 48.681 47.302 1.379 RESID 33 (G): H 8.715 8.715 8.483 0.232 RESID 34 (T): N 118.195 118.195 116.710 1.485 RESID 34 (T): HA 3.929 3.929 3.883 0.046 RESID 34 (T): CA 66.961 66.961 65.925 1.036 RESID 34 (T): CB 68.764 68.764 68.539 0.225 RESID 34 (T): H 7.947 7.947 7.542 0.405 RESID 35 (V): N 122.412 122.412 122.209 0.203 RESID 35 (V): HA 3.609 3.609 3.753 -0.144 RESID 35 (V): CA 66.554 66.554 65.222 1.332 RESID 35 (V): CB 31.479 31.479 31.485 -0.006 RESID 35 (V): H 7.760 7.760 7.424 0.336 RESID 36 (M): N 118.407 118.407 119.206 -0.799 RESID 36 (M): HA 4.104 4.104 4.042 0.062 RESID 36 (M): CA 58.532 58.532 59.542 -1.010 RESID 36 (M): CB 30.782 30.782 32.219 -1.437 RESID 36 (M): H 8.583 8.583 7.417 1.166 RESID 37 (R): N 119.070 119.070 118.716 0.354 RESID 37 (R): HA 4.789 4.789 4.147 0.642 RESID 37 (R): CA 59.141 59.141 59.178 -0.037 RESID 37 (R): CB 30.019 30.019 30.316 -0.297 RESID 37 (R): H 8.499 8.499 8.375 0.124 RESID 38 (S): N 118.897 118.897 113.175 5.722 RESID 38 (S): HA 4.417 4.417 4.530 -0.113 RESID 38 (S): CA 61.450 61.450 60.018 1.432 RESID 38 (S): CB 62.846 62.846 63.508 -0.662 RESID 38 (S): H 7.965 7.965 7.613 0.352 RESID 39 (L): N 120.765 120.765 120.943 -0.178 RESID 39 (L): HA 4.489 4.489 4.671 -0.182 RESID 39 (L): CA 54.576 54.576 55.136 -0.560 RESID 39 (L): CB 41.963 41.963 44.328 -2.365 RESID 39 (L): H 7.387 7.387 7.674 -0.287 RESID 40 (G): N 107.022 107.022 106.495 0.527 RESID 40 (G): CA 45.637 45.637 45.757 -0.120 RESID 40 (G): H 7.889 7.889 8.341 -0.452 RESID 41 (Q): N 118.231 118.231 117.813 0.418 RESID 41 (Q): HA 4.495 4.495 3.756 0.739 RESID 41 (Q): CA 54.440 54.440 56.378 -1.938 RESID 41 (Q): CB 30.703 30.703 28.624 2.079 RESID 41 (Q): H 7.747 7.747 8.302 -0.555 RESID 42 (N): N 116.416 116.416 118.452 -2.036 RESID 42 (N): CA 51.308 51.308 50.624 0.684 RESID 42 (N): CB 39.272 39.272 39.530 -0.258 RESID 42 (N): H 8.663 8.663 8.583 0.080 RESID 43 (P): HA 4.742 4.742 4.598 0.144 RESID 43 (P): CA 62.393 62.393 62.458 -0.065 RESID 43 (P): CB 31.969 31.969 32.849 -0.880 RESID 44 (T): N 112.768 112.768 112.944 -0.176 RESID 44 (T): HA 4.723 4.723 4.426 0.297 RESID 44 (T): CA 60.656 60.656 60.844 -0.188 RESID 44 (T): CB 71.220 71.220 70.931 0.289 RESID 44 (T): H 8.790 8.790 8.981 -0.191 RESID 45 (E): N 120.454 120.454 123.306 -2.852 RESID 45 (E): HA 3.970 3.970 3.905 0.065 RESID 45 (E): CA 60.178 60.178 61.020 -0.842 RESID 45 (E): CB 29.056 29.056 28.924 0.132 RESID 45 (E): H 8.771 8.771 9.039 -0.268 RESID 46 (A): N 120.779 120.779 121.602 -0.823 RESID 46 (A): HA 4.105 4.105 4.117 -0.012 RESID 46 (A): CA 55.119 55.119 55.098 0.021 RESID 46 (A): CB 18.275 18.275 18.124 0.151 RESID 46 (A): H 8.187 8.187 8.389 -0.202 RESID 47 (E): N 118.876 118.876 119.236 -0.360 RESID 47 (E): HA 3.988 3.988 4.019 -0.031 RESID 47 (E): CA 59.179 59.179 59.009 0.170 RESID 47 (E): CB 29.871 29.871 29.585 0.286 RESID 47 (E): H 7.628 7.628 7.555 0.073 RESID 48 (L): N 119.668 119.668 121.238 -1.570 RESID 48 (L): HA 3.952 3.952 4.043 -0.091 RESID 48 (L): CA 57.831 57.831 58.112 -0.281 RESID 48 (L): CB 42.435 42.435 42.017 0.418 RESID 48 (L): H 8.104 8.104 8.272 -0.168 RESID 49 (Q): N 118.133 118.133 118.801 -0.668 RESID 49 (Q): HA 3.851 3.851 3.915 -0.064 RESID 49 (Q): CA 58.616 58.616 59.361 -0.745 RESID 49 (Q): CB 28.202 28.202 28.568 -0.366 RESID 49 (Q): H 8.168 8.168 8.518 -0.350 RESID 50 (D): N 120.259 120.259 120.288 -0.029 RESID 50 (D): HA 4.459 4.459 4.349 0.110 RESID 50 (D): CA 57.787 57.787 57.178 0.609 RESID 50 (D): CB 40.475 40.475 40.764 -0.289 RESID 50 (D): H 8.053 8.053 8.361 -0.308 RESID 51 (M): N 119.290 119.290 118.112 1.178 RESID 51 (M): HA 4.095 4.095 4.207 -0.112 RESID 51 (M): CA 60.031 60.031 57.845 2.186 RESID 51 (M): CB 33.629 33.629 32.295 1.334 RESID 51 (M): H 7.948 7.948 7.664 0.284 RESID 52 (I): N 119.018 119.018 118.100 0.918 RESID 52 (I): HA 3.942 3.942 3.794 0.148 RESID 52 (I): CA 63.568 63.568 62.605 0.963 RESID 52 (I): CB 36.623 36.623 38.215 -1.592 RESID 52 (I): H 7.793 7.793 7.811 -0.018 RESID 53 (N): N 118.406 118.406 118.972 -0.566 RESID 53 (N): HA 4.427 4.427 4.490 -0.063 RESID 53 (N): CA 56.145 56.145 55.506 0.639 RESID 53 (N): CB 38.100 38.100 38.892 -0.791 RESID 53 (N): H 8.853 8.853 7.967 0.886 RESID 54 (E): N 116.393 116.393 117.393 -1.000 RESID 54 (E): HA 4.064 4.064 4.243 -0.179 RESID 54 (E): CA 59.025 59.025 57.999 1.026 RESID 54 (E): CB 30.347 30.347 29.648 0.699 RESID 54 (E): H 7.723 7.723 7.685 0.038 RESID 55 (V): N 112.052 112.052 117.200 -5.148 RESID 55 (V): HA 4.206 4.206 4.217 -0.011 RESID 55 (V): CA 60.952 60.952 62.903 -1.951 RESID 55 (V): CB 33.117 33.117 34.120 -1.003 RESID 55 (V): H 7.154 7.154 7.120 0.034 RESID 56 (D): N 121.462 121.462 121.174 0.288 RESID 56 (D): HA 4.483 4.483 4.617 -0.134 RESID 56 (D): CA 53.871 53.871 53.952 -0.081 RESID 56 (D): CB 40.414 40.414 41.337 -0.923 RESID 56 (D): H 7.652 7.652 8.185 -0.533 RESID 57 (A): N 131.294 131.294 129.772 1.522 RESID 57 (A): HA 4.216 4.216 4.173 0.043 RESID 57 (A): CA 54.533 54.533 53.723 0.810 RESID 57 (A): CB 19.810 19.810 19.164 0.646 RESID 57 (A): H 8.067 8.067 8.214 -0.147 RESID 58 (D): N 113.873 113.873 117.246 -3.373 RESID 58 (D): HA 4.652 4.652 4.423 0.229 RESID 58 (D): CA 52.885 52.885 54.273 -1.388 RESID 58 (D): CB 39.916 39.916 40.847 -0.931 RESID 58 (D): H 8.236 8.236 8.105 0.131 RESID 59 (G): N 108.338 108.338 108.744 -0.406 RESID 59 (G): CA 47.252 47.252 45.032 2.220 RESID 59 (G): H 7.574 7.574 8.608 -1.034 RESID 60 (N): N 118.885 118.885 117.354 1.531 RESID 60 (N): HA 4.628 4.628 4.853 -0.225 RESID 60 (N): CA 52.889 52.889 52.015 0.874 RESID 60 (N): CB 37.683 37.683 39.262 -1.579 RESID 60 (N): H 8.167 8.167 9.033 -0.866 RESID 61 (G): N 113.590 113.590 109.882 3.708 RESID 61 (G): CA 45.648 45.648 46.305 -0.657 RESID 61 (G): H 10.620 10.620 8.811 1.809 RESID 62 (T): N 108.235 108.235 114.764 -6.529 RESID 62 (T): HA 4.822 4.822 5.151 -0.329 RESID 62 (T): CA 59.531 59.531 61.530 -1.999 RESID 62 (T): CB 72.479 72.479 71.924 0.555 RESID 62 (T): H 7.671 7.671 8.184 -0.513 RESID 63 (I): N 124.438 124.438 127.029 -2.591 RESID 63 (I): HA 5.357 5.357 4.691 0.666 RESID 63 (I): CA 58.123 58.123 60.320 -2.197 RESID 63 (I): CB 38.406 38.406 40.456 -2.050 RESID 63 (I): H 8.816 8.816 8.668 0.148 RESID 64 (D): N 128.393 128.393 128.054 0.339 RESID 64 (D): HA 5.455 5.455 4.573 0.882 RESID 64 (D): CA 51.924 51.924 52.617 -0.693 RESID 64 (D): CB 42.237 42.237 43.420 -1.183 RESID 64 (D): H 8.811 8.811 9.237 -0.426 RESID 65 (F): N 118.159 118.159 119.633 -1.474 RESID 65 (F): HA 3.993 3.993 4.368 -0.375 RESID 65 (F): CA 63.050 63.050 62.778 0.272 RESID 65 (F): CB 35.932 35.932 35.894 0.038 RESID 65 (F): H 8.926 8.926 8.235 0.691 RESID 66 (P): HA 3.827 3.827 4.214 -0.387 RESID 66 (P): CA 66.950 66.950 66.354 0.596 RESID 66 (P): CB 30.758 30.758 31.116 -0.358 RESID 67 (E): N 117.916 117.916 119.175 -1.259 RESID 67 (E): HA 3.988 3.988 4.116 -0.128 RESID 67 (E): CA 59.100 59.100 59.467 -0.367 RESID 67 (E): CB 29.855 29.855 29.202 0.653 RESID 67 (E): H 8.267 8.267 7.555 0.712 RESID 68 (F): N 123.365 123.365 121.734 1.631 RESID 68 (F): HA 3.632 3.632 4.209 -0.577 RESID 68 (F): CA 61.413 61.413 61.823 -0.410 RESID 68 (F): CB 40.628 40.628 39.609 1.019 RESID 68 (F): H 8.631 8.631 8.435 0.196 RESID 69 (L): N 120.250 120.250 118.270 1.980 RESID 69 (L): HA 3.304 3.304 3.753 -0.449 RESID 69 (L): CA 57.940 57.940 57.724 0.216 RESID 69 (L): CB 41.342 41.342 41.598 -0.256 RESID 69 (L): H 9.006 9.006 8.461 0.545 RESID 70 (T): N 114.585 114.585 113.338 1.247 RESID 70 (T): HA 3.640 3.640 4.090 -0.450 RESID 70 (T): CA 66.819 66.819 65.723 1.096 RESID 70 (T): CB 68.615 68.615 69.014 -0.399 RESID 70 (T): H 7.671 7.671 7.484 0.187 RESID 71 (M): N 120.319 120.319 121.488 -1.169 RESID 71 (M): HA 3.825 3.825 4.058 -0.233 RESID 71 (M): CA 58.513 58.513 58.875 -0.362 RESID 71 (M): CB 30.796 30.796 32.744 -1.948 RESID 71 (M): H 7.095 7.095 7.849 -0.754 RESID 72 (M): N 118.715 118.715 117.272 1.443 RESID 72 (M): HA 3.802 3.802 4.144 -0.342 RESID 72 (M): CA 56.247 56.247 55.745 0.502 RESID 72 (M): CB 30.368 30.368 31.156 -0.788 RESID 72 (M): H 8.004 8.004 7.733 0.271 RESID 73 (A): N 121.244 121.244 119.570 1.674 RESID 73 (A): HA 4.028 4.028 4.419 -0.391 RESID 73 (A): CA 54.594 54.594 51.992 2.602 RESID 73 (A): CB 18.233 18.233 20.085 -1.852 RESID 73 (A): H 8.298 8.298 7.354 0.944 RESID 74 (R): N 116.638 116.638 121.214 -4.576 RESID 74 (R): HA 4.086 4.086 4.336 -0.250 RESID 74 (R): CA 58.442 58.442 54.762 3.680 RESID 74 (R): CB 30.239 30.239 28.356 1.883 RESID 74 (R): H 7.378 7.378 7.461 -0.083 RESID 75 (K): N 118.910 118.910 120.724 -1.814 RESID 75 (K): HA 4.208 4.208 4.312 -0.104 RESID 75 (K): CA 57.508 57.508 56.258 1.250 RESID 75 (K): CB 32.532 32.532 32.829 -0.297 RESID 75 (K): H 7.779 7.779 7.768 0.011 RESID 76 (M): N 117.825 117.825 123.503 -5.678 RESID 76 (M): HA 4.353 4.353 4.514 -0.161 RESID 76 (M): CA 56.880 56.880 55.216 1.664 RESID 76 (M): CB 32.784 32.784 33.722 -0.938 RESID 76 (M): H 7.789 7.789 8.434 -0.645 RESID 77 (K): N 119.283 119.283 118.852 0.431 RESID 77 (K): HA 4.355 4.355 4.414 -0.059 RESID 77 (K): CA 56.490 56.490 56.102 0.388 RESID 77 (K): CB 33.115 33.115 32.800 0.316 RESID 77 (K): H 7.711 7.711 8.344 -0.633 RESID 78 (D): N 121.107 121.107 120.532 0.575 RESID 78 (D): HA 4.695 4.695 4.631 0.064 RESID 78 (D): CA 54.680 54.680 54.389 0.291 RESID 78 (D): CB 41.207 41.207 41.423 -0.216 RESID 78 (D): H 8.089 8.089 7.858 0.231 RESID 79 (T): N 112.761 112.761 118.874 -6.113 RESID 79 (T): HA 4.390 4.390 4.532 -0.142 RESID 79 (T): CA 61.469 61.469 61.576 -0.107 RESID 79 (T): CB 70.178 70.178 68.809 1.369 RESID 79 (T): H 7.935 7.935 8.322 -0.387 N HA C CA CB H RESID 3 (Q): -6.579 -0.092 ----- -0.648 -0.483 -0.424 RESID 4 (L): -1.122 0.275 ----- -0.384 3.426 -0.485 RESID 5 (T): -3.064 0.509 ----- -2.202 1.663 0.734 RESID 6 (E): 1.398 -0.185 ----- 3.012 0.440 0.247 RESID 7 (E): 1.100 -0.233 ----- 2.709 -0.417 0.513 RESID 8 (Q): 1.775 -0.199 ----- 1.342 0.060 -0.422 RESID 9 (I): -0.152 -0.044 ----- 1.877 0.162 0.811 RESID 10 (A): 1.286 0.131 ----- 0.804 -0.193 -0.116 RESID 11 (E): 2.492 0.014 ----- 1.724 -0.352 0.354 RESID 12 (F): 1.333 0.602 ----- 0.009 -0.932 1.184 RESID 13 (K): 4.910 -0.233 ----- 0.725 -0.089 1.287 RESID 14 (E): 1.250 0.025 ----- 1.106 0.249 0.428 RESID 15 (A): 0.434 0.281 ----- 0.834 0.429 0.849 RESID 16 (F): 6.366 -1.235 ----- 4.469 1.724 1.749 RESID 17 (S): -0.448 -0.508 ----- 1.912 -2.477 0.516 RESID 18 (L): -1.078 -0.442 ----- 0.548 -1.427 -1.052 RESID 19 (F): -6.740 -0.130 ----- -0.563 2.075 -0.668 RESID 20 (D): -0.333 -0.017 ----- -2.333 -2.791 0.026 RESID 21 (K): 0.979 -0.565 ----- 2.456 -0.768 -0.925 RESID 22 (D): -5.516 -0.063 ----- -1.918 -1.917 0.072 RESID 23 (G): 0.276 ----- ----- 1.858 ----- -0.812 RESID 24 (D): 0.512 -0.131 ----- 0.842 -0.695 -0.111 RESID 25 (G): 3.737 ----- ----- -0.280 ----- 1.895 RESID 26 (T): 1.275 0.367 ----- 0.108 1.246 -0.327 RESID 27 (I): -0.824 0.598 ----- -0.734 3.216 1.491 RESID 28 (T): -3.514 -0.534 ----- -0.114 0.511 -0.864 RESID 29 (T): -1.928 -0.242 ----- 0.065 0.030 0.281 RESID 30 (K): -1.730 0.126 ----- -0.541 0.218 -0.049 RESID 31 (E): 3.023 0.040 ----- 0.885 0.195 -0.111 RESID 32 (L): -0.119 -0.293 ----- 1.294 -0.037 1.046 RESID 33 (G): 0.557 ----- ----- 1.379 ----- 0.232 RESID 34 (T): 1.485 0.046 ----- 1.036 0.225 0.405 RESID 35 (V): 0.203 -0.144 ----- 1.332 -0.006 0.336 RESID 36 (M): -0.799 0.062 ----- -1.010 -1.437 1.166 RESID 37 (R): 0.354 0.642 ----- -0.037 -0.297 0.124 RESID 38 (S): 5.722 -0.113 ----- 1.432 -0.662 0.352 RESID 39 (L): -0.178 -0.182 ----- -0.560 -2.365 -0.287 RESID 40 (G): 0.527 ----- ----- -0.120 ----- -0.452 RESID 41 (Q): 0.418 0.739 ----- -1.938 2.079 -0.555 RESID 42 (N): -2.036 ----- ----- 0.684 -0.258 0.080 RESID 43 (P): ----- 0.144 ----- -0.065 -0.880 ----- RESID 44 (T): -0.176 0.297 ----- -0.188 0.289 -0.191 RESID 45 (E): -2.852 0.065 ----- -0.842 0.132 -0.268 RESID 46 (A): -0.823 -0.012 ----- 0.021 0.151 -0.202 RESID 47 (E): -0.360 -0.031 ----- 0.170 0.286 0.073 RESID 48 (L): -1.570 -0.091 ----- -0.281 0.418 -0.168 RESID 49 (Q): -0.668 -0.064 ----- -0.745 -0.366 -0.350 RESID 50 (D): -0.029 0.110 ----- 0.609 -0.289 -0.308 RESID 51 (M): 1.178 -0.112 ----- 2.186 1.334 0.284 RESID 52 (I): 0.918 0.148 ----- 0.963 -1.592 -0.018 RESID 53 (N): -0.566 -0.063 ----- 0.639 -0.791 0.886 RESID 54 (E): -1.000 -0.179 ----- 1.026 0.699 0.038 RESID 55 (V): -5.148 -0.011 ----- -1.951 -1.003 0.034 RESID 56 (D): 0.288 -0.134 ----- -0.081 -0.923 -0.533 RESID 57 (A): 1.522 0.043 ----- 0.810 0.646 -0.147 RESID 58 (D): -3.373 0.229 ----- -1.388 -0.931 0.131 RESID 59 (G): -0.406 ----- ----- 2.220 ----- -1.034 RESID 60 (N): 1.531 -0.225 ----- 0.874 -1.579 -0.866 RESID 61 (G): 3.708 ----- ----- -0.657 ----- 1.809 RESID 62 (T): -6.529 -0.329 ----- -1.999 0.555 -0.513 RESID 63 (I): -2.591 0.666 ----- -2.197 -2.050 0.148 RESID 64 (D): 0.339 0.882 ----- -0.693 -1.183 -0.426 RESID 65 (F): -1.474 -0.375 ----- 0.272 0.038 0.691 RESID 66 (P): ----- -0.387 ----- 0.596 -0.358 ----- RESID 67 (E): -1.259 -0.128 ----- -0.367 0.653 0.712 RESID 68 (F): 1.631 -0.577 ----- -0.410 1.019 0.196 RESID 69 (L): 1.980 -0.449 ----- 0.216 -0.256 0.545 RESID 70 (T): 1.247 -0.450 ----- 1.096 -0.399 0.187 RESID 71 (M): -1.169 -0.233 ----- -0.362 -1.948 -0.754 RESID 72 (M): 1.443 -0.342 ----- 0.502 -0.788 0.271 RESID 73 (A): 1.674 -0.391 ----- 2.602 -1.852 0.944 RESID 74 (R): -4.576 -0.250 ----- 3.680 1.883 -0.083 RESID 75 (K): -1.814 -0.104 ----- 1.250 -0.297 0.011 RESID 76 (M): -5.678 -0.161 ----- 1.664 -0.938 -0.645 RESID 77 (K): 0.431 -0.059 ----- 0.388 0.316 -0.633 RESID 78 (D): 0.575 0.064 ----- 0.291 -0.216 0.231 RESID 79 (T): -6.113 -0.142 ----- -0.107 1.369 -0.387 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 76 Average Difference: 0.371 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 83 Average Difference: 0.017 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 78 Average Difference: -0.403 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 72 Average Difference: 0.118 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 76 Average Difference: -0.103 +/- 0.666 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 120.519 -3.129 RESID 2 (D): HA 4.521 4.521 4.722 -0.201 RESID 2 (D): CA 55.014 55.014 54.629 0.385 RESID 2 (D): CB 40.955 40.955 39.973 0.982 RESID 2 (D): H 8.039 8.039 8.488 -0.449 RESID 3 (Q): N 118.072 118.072 120.837 -2.765 RESID 3 (Q): HA 4.357 4.357 4.407 -0.050 RESID 3 (Q): CA 55.636 55.636 57.126 -1.490 RESID 3 (Q): CB 29.695 29.695 29.817 -0.122 RESID 3 (Q): H 7.949 7.949 8.193 -0.244 RESID 4 (L): N 121.793 121.793 122.492 -0.699 RESID 4 (L): HA 4.692 4.692 4.527 0.165 RESID 4 (L): CA 54.358 54.358 54.357 0.001 RESID 4 (L): CB 43.712 43.712 40.731 2.981 RESID 4 (L): H 7.841 7.841 8.266 -0.425 RESID 5 (T): N 112.587 112.587 115.335 -2.748 RESID 5 (T): HA 4.772 4.772 4.237 0.535 RESID 5 (T): CA 60.388 60.388 62.761 -2.373 RESID 5 (T): CB 71.243 71.243 69.751 1.492 RESID 5 (T): H 8.625 8.625 7.783 0.842 RESID 6 (E): N 120.574 120.574 119.307 1.267 RESID 6 (E): HA 3.976 3.976 4.202 -0.226 RESID 6 (E): CA 60.180 60.180 57.229 2.951 RESID 6 (E): CB 29.285 29.285 28.929 0.356 RESID 6 (E): H 8.995 8.995 8.818 0.177 RESID 7 (E): N 119.338 119.338 118.312 1.026 RESID 7 (E): HA 4.063 4.063 4.331 -0.268 RESID 7 (E): CA 60.062 60.062 57.371 2.691 RESID 7 (E): CB 29.198 29.198 29.661 -0.463 RESID 7 (E): H 8.678 8.678 8.245 0.433 RESID 8 (Q): N 120.308 120.308 118.425 1.883 RESID 8 (Q): HA 3.874 3.874 4.176 -0.302 RESID 8 (Q): CA 58.626 58.626 57.139 1.487 RESID 8 (Q): CB 29.201 29.201 29.215 -0.014 RESID 8 (Q): H 7.684 7.684 8.189 -0.505 RESID 9 (I): N 119.371 119.371 120.394 -1.023 RESID 9 (I): HA 3.675 3.675 3.995 -0.320 RESID 9 (I): CA 66.241 66.241 64.748 1.493 RESID 9 (I): CB 37.702 37.702 37.493 0.209 RESID 9 (I): H 8.339 8.339 7.731 0.608 RESID 10 (A): N 121.339 121.339 120.308 1.031 RESID 10 (A): HA 4.118 4.118 4.040 0.078 RESID 10 (A): CA 55.648 55.648 55.084 0.564 RESID 10 (A): CB 17.908 17.908 18.127 -0.219 RESID 10 (A): H 8.048 8.048 8.324 -0.276 RESID 11 (E): N 119.886 119.886 118.199 1.687 RESID 11 (E): HA 4.187 4.187 4.195 -0.008 RESID 11 (E): CA 59.577 59.577 58.234 1.343 RESID 11 (E): CB 29.306 29.306 29.465 -0.159 RESID 11 (E): H 7.792 7.792 7.701 0.091 RESID 12 (F): N 119.957 119.957 119.514 0.443 RESID 12 (F): HA 5.011 5.011 4.504 0.507 RESID 12 (F): CA 59.173 59.173 59.987 -0.814 RESID 12 (F): CB 37.617 37.617 38.795 -1.178 RESID 12 (F): H 8.527 8.527 7.461 1.066 RESID 13 (K): N 123.937 123.937 118.692 5.245 RESID 13 (K): HA 4.015 4.015 4.372 -0.357 RESID 13 (K): CA 60.169 60.169 59.668 0.501 RESID 13 (K): CB 31.986 31.986 32.216 -0.230 RESID 13 (K): H 9.246 9.246 8.487 0.759 RESID 14 (E): N 120.885 120.885 119.869 1.016 RESID 14 (E): HA 4.130 4.130 4.099 0.031 RESID 14 (E): CA 59.653 59.653 59.202 0.451 RESID 14 (E): CB 29.125 29.125 29.075 0.050 RESID 14 (E): H 7.956 7.956 7.920 0.036 RESID 15 (A): N 121.878 121.878 121.791 0.087 RESID 15 (A): HA 4.257 4.257 3.976 0.281 RESID 15 (A): CA 55.565 55.565 54.989 0.576 RESID 15 (A): CB 18.237 18.237 17.770 0.467 RESID 15 (A): H 8.129 8.129 7.514 0.615 RESID 16 (F): N 118.993 118.993 112.804 6.189 RESID 16 (F): HA 3.326 3.326 4.246 -0.920 RESID 16 (F): CA 62.270 62.270 59.608 2.662 RESID 16 (F): CB 39.695 39.695 38.156 1.539 RESID 16 (F): H 8.800 8.800 7.386 1.414 RESID 17 (S): N 113.609 113.609 114.878 -1.269 RESID 17 (S): HA 4.166 4.166 4.627 -0.461 RESID 17 (S): CA 61.564 61.564 60.245 1.319 RESID 17 (S): CB 63.457 63.457 65.163 -1.706 RESID 17 (S): H 8.062 8.062 7.691 0.371 RESID 18 (L): N 120.325 120.325 121.108 -0.783 RESID 18 (L): HA 4.005 4.005 4.424 -0.419 RESID 18 (L): CA 57.028 57.028 56.350 0.678 RESID 18 (L): CB 41.523 41.523 42.589 -1.066 RESID 18 (L): H 7.452 7.452 8.499 -1.047 RESID 19 (F): N 113.738 113.738 121.008 -7.270 RESID 19 (F): HA 4.245 4.245 4.370 -0.125 RESID 19 (F): CA 59.530 59.530 59.842 -0.312 RESID 19 (F): CB 41.928 41.928 40.104 1.824 RESID 19 (F): H 7.187 7.187 8.258 -1.071 RESID 20 (D): N 116.566 116.566 117.484 -0.918 RESID 20 (D): HA 4.565 4.565 4.583 -0.018 RESID 20 (D): CA 52.488 52.488 54.777 -2.289 RESID 20 (D): CB 39.280 39.280 42.202 -2.922 RESID 20 (D): H 7.733 7.733 7.798 -0.065 RESID 21 (K): N 124.387 124.387 122.181 2.206 RESID 21 (K): HA 3.987 3.987 4.423 -0.436 RESID 21 (K): CA 58.353 58.353 56.520 1.833 RESID 21 (K): CB 32.514 32.514 33.510 -0.996 RESID 21 (K): H 7.668 7.668 8.421 -0.753 RESID 22 (D): N 114.142 114.142 119.015 -4.873 RESID 22 (D): HA 4.594 4.594 4.564 0.030 RESID 22 (D): CA 52.934 52.934 55.013 -2.079 RESID 22 (D): CB 39.645 39.645 41.370 -1.725 RESID 22 (D): H 8.135 8.135 8.288 -0.153 RESID 23 (G): N 109.286 109.286 108.270 1.016 RESID 23 (G): CA 47.308 47.308 45.032 2.276 RESID 23 (G): H 7.683 7.683 8.939 -1.256 RESID 24 (D): N 120.949 120.949 120.976 -0.027 RESID 24 (D): HA 4.525 4.525 4.493 0.032 RESID 24 (D): CA 53.891 53.891 54.051 -0.160 RESID 24 (D): CB 40.513 40.513 40.884 -0.371 RESID 24 (D): H 8.477 8.477 7.887 0.590 RESID 25 (G): N 112.905 112.905 109.422 3.483 RESID 25 (G): CA 45.496 45.496 45.461 0.035 RESID 25 (G): H 10.567 10.567 8.274 2.293 RESID 26 (T): N 112.165 112.165 110.657 1.508 RESID 26 (T): HA 5.421 5.421 5.215 0.206 RESID 26 (T): CA 59.692 59.692 59.930 -0.238 RESID 26 (T): CB 72.792 72.792 72.223 0.569 RESID 26 (T): H 8.238 8.238 8.463 -0.225 RESID 27 (I): N 126.801 126.801 125.441 1.360 RESID 27 (I): HA 4.846 4.846 4.304 0.542 RESID 27 (I): CA 61.302 61.302 61.643 -0.341 RESID 27 (I): CB 40.312 40.312 37.103 3.209 RESID 27 (I): H 9.970 9.970 8.470 1.500 RESID 28 (T): N 116.315 116.315 118.633 -2.318 RESID 28 (T): HA 4.921 4.921 5.271 -0.350 RESID 28 (T): CA 59.359 59.359 59.365 -0.006 RESID 28 (T): CB 72.614 72.614 72.070 0.544 RESID 28 (T): H 8.356 8.356 9.214 -0.858 RESID 29 (T): N 113.124 113.124 114.234 -1.110 RESID 29 (T): HA 3.748 3.748 3.991 -0.243 RESID 29 (T): CA 66.445 66.445 66.330 0.115 RESID 29 (T): CB 68.069 68.069 68.053 0.016 RESID 29 (T): H 9.115 9.115 8.739 0.376 RESID 30 (K): N 120.485 120.485 122.060 -1.575 RESID 30 (K): HA 4.106 4.106 3.972 0.134 RESID 30 (K): CA 59.216 59.216 59.612 -0.396 RESID 30 (K): CB 32.546 32.546 32.376 0.171 RESID 30 (K): H 7.639 7.639 7.546 0.093 RESID 31 (E): N 121.786 121.786 119.042 2.744 RESID 31 (E): HA 4.003 4.003 3.951 0.052 RESID 31 (E): CA 59.642 59.642 58.472 1.170 RESID 31 (E): CB 29.605 29.605 29.134 0.471 RESID 31 (E): H 7.693 7.693 8.064 -0.371 RESID 32 (L): N 120.699 120.699 120.856 -0.157 RESID 32 (L): HA 4.093 4.093 4.381 -0.288 RESID 32 (L): CA 58.340 58.340 57.312 1.028 RESID 32 (L): CB 42.173 42.173 42.079 0.094 RESID 32 (L): H 8.585 8.585 7.503 1.082 RESID 33 (G): N 106.061 106.061 104.795 1.266 RESID 33 (G): CA 48.681 48.681 46.889 1.792 RESID 33 (G): H 8.715 8.715 8.008 0.707 RESID 34 (T): N 118.195 118.195 117.203 0.992 RESID 34 (T): HA 3.929 3.929 3.887 0.042 RESID 34 (T): CA 66.961 66.961 66.097 0.864 RESID 34 (T): CB 68.764 68.764 68.532 0.232 RESID 34 (T): H 7.947 7.947 7.681 0.266 RESID 35 (V): N 122.412 122.412 121.909 0.503 RESID 35 (V): HA 3.609 3.609 3.748 -0.139 RESID 35 (V): CA 66.554 66.554 65.431 1.123 RESID 35 (V): CB 31.479 31.479 31.787 -0.308 RESID 35 (V): H 7.760 7.760 7.332 0.428 RESID 36 (M): N 118.407 118.407 117.286 1.121 RESID 36 (M): HA 4.104 4.104 4.078 0.026 RESID 36 (M): CA 58.532 58.532 59.250 -0.718 RESID 36 (M): CB 30.782 30.782 32.333 -1.551 RESID 36 (M): H 8.583 8.583 7.416 1.167 RESID 37 (R): N 119.070 119.070 119.678 -0.608 RESID 37 (R): HA 4.789 4.789 4.009 0.780 RESID 37 (R): CA 59.141 59.141 59.491 -0.350 RESID 37 (R): CB 30.019 30.019 30.311 -0.293 RESID 37 (R): H 8.499 8.499 8.550 -0.051 RESID 38 (S): N 118.897 118.897 114.098 4.799 RESID 38 (S): HA 4.417 4.417 4.410 0.007 RESID 38 (S): CA 61.450 61.450 60.390 1.060 RESID 38 (S): CB 62.846 62.846 63.228 -0.382 RESID 38 (S): H 7.965 7.965 7.680 0.285 RESID 39 (L): N 120.765 120.765 121.263 -0.498 RESID 39 (L): HA 4.489 4.489 4.609 -0.120 RESID 39 (L): CA 54.576 54.576 55.778 -1.202 RESID 39 (L): CB 41.963 41.963 43.633 -1.670 RESID 39 (L): H 7.387 7.387 7.516 -0.129 RESID 40 (G): N 107.022 107.022 105.369 1.653 RESID 40 (G): CA 45.637 45.637 45.413 0.224 RESID 40 (G): H 7.889 7.889 8.142 -0.253 RESID 41 (Q): N 118.231 118.231 118.152 0.079 RESID 41 (Q): HA 4.495 4.495 3.769 0.726 RESID 41 (Q): CA 54.440 54.440 56.334 -1.893 RESID 41 (Q): CB 30.703 30.703 28.418 2.285 RESID 41 (Q): H 7.747 7.747 7.776 -0.029 RESID 42 (N): N 116.416 116.416 120.371 -3.955 RESID 42 (N): CA 51.308 51.308 50.341 0.967 RESID 42 (N): CB 39.272 39.272 39.875 -0.603 RESID 42 (N): H 8.663 8.663 8.609 0.054 RESID 43 (P): HA 4.742 4.742 4.516 0.226 RESID 43 (P): CA 62.393 62.393 62.654 -0.261 RESID 43 (P): CB 31.969 31.969 32.826 -0.857 RESID 44 (T): N 112.768 112.768 112.046 0.722 RESID 44 (T): HA 4.723 4.723 4.341 0.382 RESID 44 (T): CA 60.656 60.656 61.262 -0.606 RESID 44 (T): CB 71.220 71.220 70.298 0.922 RESID 44 (T): H 8.790 8.790 9.000 -0.210 RESID 45 (E): N 120.454 120.454 121.645 -1.191 RESID 45 (E): HA 3.970 3.970 3.985 -0.015 RESID 45 (E): CA 60.178 60.178 59.830 0.348 RESID 45 (E): CB 29.056 29.056 29.032 0.024 RESID 45 (E): H 8.771 8.771 8.946 -0.175 RESID 46 (A): N 120.779 120.779 122.094 -1.315 RESID 46 (A): HA 4.105 4.105 4.115 -0.010 RESID 46 (A): CA 55.119 55.119 55.016 0.103 RESID 46 (A): CB 18.275 18.275 18.105 0.170 RESID 46 (A): H 8.187 8.187 8.335 -0.148 RESID 47 (E): N 118.876 118.876 118.771 0.105 RESID 47 (E): HA 3.988 3.988 4.049 -0.061 RESID 47 (E): CA 59.179 59.179 58.755 0.424 RESID 47 (E): CB 29.871 29.871 29.574 0.297 RESID 47 (E): H 7.628 7.628 7.642 -0.014 RESID 48 (L): N 119.668 119.668 121.994 -2.326 RESID 48 (L): HA 3.952 3.952 4.012 -0.060 RESID 48 (L): CA 57.831 57.831 58.322 -0.491 RESID 48 (L): CB 42.435 42.435 41.916 0.520 RESID 48 (L): H 8.104 8.104 7.926 0.178 RESID 49 (Q): N 118.133 118.133 117.728 0.405 RESID 49 (Q): HA 3.851 3.851 3.986 -0.135 RESID 49 (Q): CA 58.616 58.616 58.935 -0.319 RESID 49 (Q): CB 28.202 28.202 28.551 -0.349 RESID 49 (Q): H 8.168 8.168 8.358 -0.190 RESID 50 (D): N 120.259 120.259 120.457 -0.198 RESID 50 (D): HA 4.459 4.459 4.417 0.042 RESID 50 (D): CA 57.787 57.787 57.087 0.700 RESID 50 (D): CB 40.475 40.475 41.111 -0.637 RESID 50 (D): H 8.053 8.053 7.702 0.351 RESID 51 (M): N 119.290 119.290 118.951 0.339 RESID 51 (M): HA 4.095 4.095 4.144 -0.049 RESID 51 (M): CA 60.031 60.031 58.031 2.000 RESID 51 (M): CB 33.629 33.629 32.164 1.465 RESID 51 (M): H 7.948 7.948 8.075 -0.127 RESID 52 (I): N 119.018 119.018 118.246 0.772 RESID 52 (I): HA 3.942 3.942 3.867 0.075 RESID 52 (I): CA 63.568 63.568 62.998 0.570 RESID 52 (I): CB 36.623 36.623 37.841 -1.218 RESID 52 (I): H 7.793 7.793 7.686 0.107 RESID 53 (N): N 118.406 118.406 116.797 1.609 RESID 53 (N): HA 4.427 4.427 4.470 -0.043 RESID 53 (N): CA 56.145 56.145 55.523 0.622 RESID 53 (N): CB 38.100 38.100 38.658 -0.558 RESID 53 (N): H 8.853 8.853 7.599 1.254 RESID 54 (E): N 116.393 116.393 117.797 -1.404 RESID 54 (E): HA 4.064 4.064 4.192 -0.128 RESID 54 (E): CA 59.025 59.025 58.009 1.016 RESID 54 (E): CB 30.347 30.347 30.202 0.145 RESID 54 (E): H 7.723 7.723 7.659 0.064 RESID 55 (V): N 112.052 112.052 115.732 -3.680 RESID 55 (V): HA 4.206 4.206 4.123 0.083 RESID 55 (V): CA 60.952 60.952 62.694 -1.742 RESID 55 (V): CB 33.117 33.117 33.584 -0.467 RESID 55 (V): H 7.154 7.154 7.049 0.105 RESID 56 (D): N 121.462 121.462 120.367 1.095 RESID 56 (D): HA 4.483 4.483 4.631 -0.148 RESID 56 (D): CA 53.871 53.871 53.959 -0.088 RESID 56 (D): CB 40.414 40.414 41.431 -1.017 RESID 56 (D): H 7.652 7.652 8.171 -0.519 RESID 57 (A): N 131.294 131.294 129.192 2.102 RESID 57 (A): HA 4.216 4.216 4.255 -0.039 RESID 57 (A): CA 54.533 54.533 53.339 1.194 RESID 57 (A): CB 19.810 19.810 19.334 0.476 RESID 57 (A): H 8.067 8.067 8.256 -0.189 RESID 58 (D): N 113.873 113.873 117.468 -3.595 RESID 58 (D): HA 4.652 4.652 4.432 0.220 RESID 58 (D): CA 52.885 52.885 54.305 -1.420 RESID 58 (D): CB 39.916 39.916 40.668 -0.752 RESID 58 (D): H 8.236 8.236 8.139 0.097 RESID 59 (G): N 108.338 108.338 109.060 -0.722 RESID 59 (G): CA 47.252 47.252 45.123 2.129 RESID 59 (G): H 7.574 7.574 8.285 -0.711 RESID 60 (N): N 118.885 118.885 116.792 2.093 RESID 60 (N): HA 4.628 4.628 4.897 -0.269 RESID 60 (N): CA 52.889 52.889 52.103 0.786 RESID 60 (N): CB 37.683 37.683 39.379 -1.696 RESID 60 (N): H 8.167 8.167 9.132 -0.965 RESID 61 (G): N 113.590 113.590 109.591 3.999 RESID 61 (G): CA 45.648 45.648 46.376 -0.728 RESID 61 (G): H 10.620 10.620 8.897 1.723 RESID 62 (T): N 108.235 108.235 115.646 -7.411 RESID 62 (T): HA 4.822 4.822 4.800 0.022 RESID 62 (T): CA 59.531 59.531 61.998 -2.467 RESID 62 (T): CB 72.479 72.479 70.931 1.548 RESID 62 (T): H 7.671 7.671 8.455 -0.784 RESID 63 (I): N 124.438 124.438 126.712 -2.274 RESID 63 (I): HA 5.357 5.357 4.717 0.640 RESID 63 (I): CA 58.123 58.123 60.209 -2.087 RESID 63 (I): CB 38.406 38.406 40.483 -2.077 RESID 63 (I): H 8.816 8.816 8.332 0.484 RESID 64 (D): N 128.393 128.393 127.821 0.572 RESID 64 (D): HA 5.455 5.455 5.024 0.431 RESID 64 (D): CA 51.924 51.924 52.356 -0.432 RESID 64 (D): CB 42.237 42.237 43.845 -1.608 RESID 64 (D): H 8.811 8.811 9.074 -0.263 RESID 65 (F): N 118.159 118.159 119.701 -1.542 RESID 65 (F): HA 3.993 3.993 4.377 -0.384 RESID 65 (F): CA 63.050 63.050 64.384 -1.334 RESID 65 (F): CB 35.932 35.932 36.676 -0.744 RESID 65 (F): H 8.926 8.926 8.968 -0.042 RESID 66 (P): HA 3.827 3.827 4.155 -0.328 RESID 66 (P): CA 66.950 66.950 66.460 0.490 RESID 66 (P): CB 30.758 30.758 31.127 -0.369 RESID 67 (E): N 117.916 117.916 118.787 -0.871 RESID 67 (E): HA 3.988 3.988 4.152 -0.164 RESID 67 (E): CA 59.100 59.100 59.691 -0.591 RESID 67 (E): CB 29.855 29.855 29.314 0.541 RESID 67 (E): H 8.267 8.267 8.520 -0.253 RESID 68 (F): N 123.365 123.365 122.144 1.221 RESID 68 (F): HA 3.632 3.632 4.134 -0.502 RESID 68 (F): CA 61.413 61.413 61.827 -0.414 RESID 68 (F): CB 40.628 40.628 39.345 1.283 RESID 68 (F): H 8.631 8.631 8.805 -0.174 RESID 69 (L): N 120.250 120.250 117.618 2.632 RESID 69 (L): HA 3.304 3.304 3.666 -0.362 RESID 69 (L): CA 57.940 57.940 57.581 0.359 RESID 69 (L): CB 41.342 41.342 41.628 -0.286 RESID 69 (L): H 9.006 9.006 8.949 0.057 RESID 70 (T): N 114.585 114.585 113.293 1.292 RESID 70 (T): HA 3.640 3.640 4.203 -0.563 RESID 70 (T): CA 66.819 66.819 64.674 2.146 RESID 70 (T): CB 68.615 68.615 69.153 -0.537 RESID 70 (T): H 7.671 7.671 7.484 0.187 RESID 71 (M): N 120.319 120.319 124.561 -4.242 RESID 71 (M): HA 3.825 3.825 4.064 -0.239 RESID 71 (M): CA 58.513 58.513 58.294 0.219 RESID 71 (M): CB 30.796 30.796 32.230 -1.434 RESID 71 (M): H 7.095 7.095 8.517 -1.422 RESID 72 (M): N 118.715 118.715 117.910 0.805 RESID 72 (M): HA 3.802 3.802 4.181 -0.379 RESID 72 (M): CA 56.247 56.247 55.098 1.149 RESID 72 (M): CB 30.368 30.368 31.364 -0.996 RESID 72 (M): H 8.004 8.004 7.789 0.215 RESID 73 (A): N 121.244 121.244 120.346 0.898 RESID 73 (A): HA 4.028 4.028 4.471 -0.443 RESID 73 (A): CA 54.594 54.594 51.767 2.827 RESID 73 (A): CB 18.233 18.233 20.131 -1.898 RESID 73 (A): H 8.298 8.298 7.185 1.113 RESID 74 (R): N 116.638 116.638 120.915 -4.277 RESID 74 (R): HA 4.086 4.086 4.441 -0.355 RESID 74 (R): CA 58.442 58.442 55.470 2.972 RESID 74 (R): CB 30.239 30.239 29.690 0.549 RESID 74 (R): H 7.378 7.378 7.497 -0.119 RESID 75 (K): N 118.910 118.910 123.098 -4.188 RESID 75 (K): HA 4.208 4.208 4.444 -0.236 RESID 75 (K): CA 57.508 57.508 55.758 1.750 RESID 75 (K): CB 32.532 32.532 33.309 -0.777 RESID 75 (K): H 7.779 7.779 8.120 -0.341 RESID 76 (M): N 117.825 117.825 124.122 -6.297 RESID 76 (M): HA 4.353 4.353 4.410 -0.057 RESID 76 (M): CA 56.880 56.880 55.484 1.396 RESID 76 (M): CB 32.784 32.784 33.157 -0.373 RESID 76 (M): H 7.789 7.789 8.563 -0.774 RESID 77 (K): N 119.283 119.283 121.728 -2.445 RESID 77 (K): HA 4.355 4.355 4.175 0.180 RESID 77 (K): CA 56.490 56.490 56.498 -0.008 RESID 77 (K): CB 33.115 33.115 30.511 2.604 RESID 77 (K): H 7.711 7.711 8.565 -0.854 RESID 78 (D): N 121.107 121.107 121.562 -0.455 RESID 78 (D): HA 4.695 4.695 4.818 -0.123 RESID 78 (D): CA 54.680 54.680 53.363 1.317 RESID 78 (D): CB 41.207 41.207 43.794 -2.587 RESID 78 (D): H 8.089 8.089 8.285 -0.196 RESID 79 (T): N 112.761 112.761 117.703 -4.942 RESID 79 (T): HA 4.390 4.390 4.282 0.108 RESID 79 (T): CA 61.469 61.469 63.437 -1.968 RESID 79 (T): CB 70.178 70.178 68.894 1.284 RESID 79 (T): H 7.935 7.935 8.335 -0.400 N HA C CA CB H RESID 3 (Q): -2.765 -0.050 ----- -1.490 -0.122 -0.244 RESID 4 (L): -0.699 0.165 ----- 0.001 2.981 -0.425 RESID 5 (T): -2.748 0.535 ----- -2.373 1.492 0.842 RESID 6 (E): 1.267 -0.226 ----- 2.951 0.356 0.177 RESID 7 (E): 1.026 -0.268 ----- 2.691 -0.463 0.433 RESID 8 (Q): 1.883 -0.302 ----- 1.487 -0.014 -0.505 RESID 9 (I): -1.023 -0.320 ----- 1.493 0.209 0.608 RESID 10 (A): 1.031 0.078 ----- 0.564 -0.219 -0.276 RESID 11 (E): 1.687 -0.008 ----- 1.343 -0.159 0.091 RESID 12 (F): 0.443 0.507 ----- -0.814 -1.178 1.066 RESID 13 (K): 5.245 -0.357 ----- 0.501 -0.230 0.759 RESID 14 (E): 1.016 0.031 ----- 0.451 0.050 0.036 RESID 15 (A): 0.087 0.281 ----- 0.576 0.467 0.615 RESID 16 (F): 6.189 -0.920 ----- 2.662 1.539 1.414 RESID 17 (S): -1.269 -0.461 ----- 1.319 -1.706 0.371 RESID 18 (L): -0.783 -0.419 ----- 0.678 -1.066 -1.047 RESID 19 (F): -7.270 -0.125 ----- -0.312 1.824 -1.071 RESID 20 (D): -0.918 -0.018 ----- -2.289 -2.922 -0.065 RESID 21 (K): 2.206 -0.436 ----- 1.833 -0.996 -0.753 RESID 22 (D): -4.873 0.030 ----- -2.079 -1.725 -0.153 RESID 23 (G): 1.016 ----- ----- 2.276 ----- -1.256 RESID 24 (D): -0.027 0.032 ----- -0.160 -0.371 0.590 RESID 25 (G): 3.483 ----- ----- 0.035 ----- 2.293 RESID 26 (T): 1.508 0.206 ----- -0.238 0.569 -0.225 RESID 27 (I): 1.360 0.542 ----- -0.341 3.209 1.500 RESID 28 (T): -2.318 -0.350 ----- -0.006 0.544 -0.858 RESID 29 (T): -1.110 -0.243 ----- 0.115 0.016 0.376 RESID 30 (K): -1.575 0.134 ----- -0.396 0.171 0.093 RESID 31 (E): 2.744 0.052 ----- 1.170 0.471 -0.371 RESID 32 (L): -0.157 -0.288 ----- 1.028 0.094 1.082 RESID 33 (G): 1.266 ----- ----- 1.792 ----- 0.707 RESID 34 (T): 0.992 0.042 ----- 0.864 0.232 0.266 RESID 35 (V): 0.503 -0.139 ----- 1.123 -0.308 0.428 RESID 36 (M): 1.121 0.026 ----- -0.718 -1.551 1.167 RESID 37 (R): -0.608 0.780 ----- -0.350 -0.293 -0.051 RESID 38 (S): 4.799 0.007 ----- 1.060 -0.382 0.285 RESID 39 (L): -0.498 -0.120 ----- -1.202 -1.670 -0.129 RESID 40 (G): 1.653 ----- ----- 0.224 ----- -0.253 RESID 41 (Q): 0.079 0.726 ----- -1.893 2.285 -0.029 RESID 42 (N): -3.955 ----- ----- 0.967 -0.603 0.054 RESID 43 (P): ----- 0.226 ----- -0.261 -0.857 ----- RESID 44 (T): 0.722 0.382 ----- -0.606 0.922 -0.210 RESID 45 (E): -1.191 -0.015 ----- 0.348 0.024 -0.175 RESID 46 (A): -1.315 -0.010 ----- 0.103 0.170 -0.148 RESID 47 (E): 0.105 -0.061 ----- 0.424 0.297 -0.014 RESID 48 (L): -2.326 -0.060 ----- -0.491 0.520 0.178 RESID 49 (Q): 0.405 -0.135 ----- -0.319 -0.349 -0.190 RESID 50 (D): -0.198 0.042 ----- 0.700 -0.637 0.351 RESID 51 (M): 0.339 -0.049 ----- 2.000 1.465 -0.127 RESID 52 (I): 0.772 0.075 ----- 0.570 -1.218 0.107 RESID 53 (N): 1.609 -0.043 ----- 0.622 -0.558 1.254 RESID 54 (E): -1.404 -0.128 ----- 1.016 0.145 0.064 RESID 55 (V): -3.680 0.083 ----- -1.742 -0.467 0.105 RESID 56 (D): 1.095 -0.148 ----- -0.088 -1.017 -0.519 RESID 57 (A): 2.102 -0.039 ----- 1.194 0.476 -0.189 RESID 58 (D): -3.595 0.220 ----- -1.420 -0.752 0.097 RESID 59 (G): -0.722 ----- ----- 2.129 ----- -0.711 RESID 60 (N): 2.093 -0.269 ----- 0.786 -1.696 -0.965 RESID 61 (G): 3.999 ----- ----- -0.728 ----- 1.723 RESID 62 (T): -7.411 0.022 ----- -2.467 1.548 -0.784 RESID 63 (I): -2.274 0.640 ----- -2.087 -2.077 0.484 RESID 64 (D): 0.572 0.431 ----- -0.432 -1.608 -0.263 RESID 65 (F): -1.542 -0.384 ----- -1.334 -0.744 -0.042 RESID 66 (P): ----- -0.328 ----- 0.490 -0.369 ----- RESID 67 (E): -0.871 -0.164 ----- -0.591 0.541 -0.253 RESID 68 (F): 1.221 -0.502 ----- -0.414 1.283 -0.174 RESID 69 (L): 2.632 -0.362 ----- 0.359 -0.286 0.057 RESID 70 (T): 1.292 -0.563 ----- 2.146 -0.537 0.187 RESID 71 (M): -4.242 -0.239 ----- 0.219 -1.434 -1.422 RESID 72 (M): 0.805 -0.379 ----- 1.149 -0.996 0.215 RESID 73 (A): 0.898 -0.443 ----- 2.827 -1.898 1.113 RESID 74 (R): -4.277 -0.355 ----- 2.972 0.549 -0.119 RESID 75 (K): -4.188 -0.236 ----- 1.750 -0.777 -0.341 RESID 76 (M): -6.297 -0.057 ----- 1.396 -0.373 -0.774 RESID 77 (K): -2.445 0.180 ----- -0.008 2.604 -0.854 RESID 78 (D): -0.455 -0.123 ----- 1.317 -2.587 -0.196 RESID 79 (T): -4.942 0.108 ----- -1.968 1.284 -0.400 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 76 Average Difference: 0.340 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 83 Average Difference: 0.020 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 78 Average Difference: -0.314 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 72 Average Difference: 0.110 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 76 Average Difference: -0.055 +/- 0.688 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 117.162 0.228 RESID 2 (D): HA 4.521 4.521 4.495 0.026 RESID 2 (D): CA 55.014 55.014 56.046 -1.032 RESID 2 (D): CB 40.955 40.955 41.247 -0.292 RESID 2 (D): H 8.039 8.039 8.649 -0.610 RESID 3 (Q): N 118.072 118.072 118.225 -0.153 RESID 3 (Q): HA 4.357 4.357 4.146 0.211 RESID 3 (Q): CA 55.636 55.636 57.086 -1.450 RESID 3 (Q): CB 29.695 29.695 28.203 1.492 RESID 3 (Q): H 7.949 7.949 8.174 -0.225 RESID 4 (L): N 121.793 121.793 121.534 0.259 RESID 4 (L): HA 4.692 4.692 4.499 0.193 RESID 4 (L): CA 54.358 54.358 54.512 -0.154 RESID 4 (L): CB 43.712 43.712 40.729 2.983 RESID 4 (L): H 7.841 7.841 7.848 -0.007 RESID 5 (T): N 112.587 112.587 115.213 -2.626 RESID 5 (T): HA 4.772 4.772 4.318 0.454 RESID 5 (T): CA 60.388 60.388 62.416 -2.027 RESID 5 (T): CB 71.243 71.243 69.871 1.372 RESID 5 (T): H 8.625 8.625 7.889 0.736 RESID 6 (E): N 120.574 120.574 119.265 1.309 RESID 6 (E): HA 3.976 3.976 4.117 -0.141 RESID 6 (E): CA 60.180 60.180 57.249 2.931 RESID 6 (E): CB 29.285 29.285 29.302 -0.017 RESID 6 (E): H 8.995 8.995 8.725 0.270 RESID 7 (E): N 119.338 119.338 118.204 1.134 RESID 7 (E): HA 4.063 4.063 4.341 -0.278 RESID 7 (E): CA 60.062 60.062 56.848 3.214 RESID 7 (E): CB 29.198 29.198 29.165 0.033 RESID 7 (E): H 8.678 8.678 8.080 0.598 RESID 8 (Q): N 120.308 120.308 118.914 1.394 RESID 8 (Q): HA 3.874 3.874 3.812 0.062 RESID 8 (Q): CA 58.626 58.626 58.146 0.480 RESID 8 (Q): CB 29.201 29.201 28.269 0.932 RESID 8 (Q): H 7.684 7.684 8.500 -0.816 RESID 9 (I): N 119.371 119.371 118.631 0.740 RESID 9 (I): HA 3.675 3.675 3.821 -0.146 RESID 9 (I): CA 66.241 66.241 64.044 2.197 RESID 9 (I): CB 37.702 37.702 37.637 0.065 RESID 9 (I): H 8.339 8.339 7.528 0.811 RESID 10 (A): N 121.339 121.339 121.134 0.205 RESID 10 (A): HA 4.118 4.118 4.051 0.067 RESID 10 (A): CA 55.648 55.648 55.178 0.470 RESID 10 (A): CB 17.908 17.908 18.171 -0.263 RESID 10 (A): H 8.048 8.048 7.461 0.587 RESID 11 (E): N 119.886 119.886 117.556 2.330 RESID 11 (E): HA 4.187 4.187 4.074 0.113 RESID 11 (E): CA 59.577 59.577 58.583 0.994 RESID 11 (E): CB 29.306 29.306 29.257 0.049 RESID 11 (E): H 7.792 7.792 7.533 0.259 RESID 12 (F): N 119.957 119.957 118.157 1.800 RESID 12 (F): HA 5.011 5.011 4.360 0.651 RESID 12 (F): CA 59.173 59.173 59.221 -0.048 RESID 12 (F): CB 37.617 37.617 38.553 -0.936 RESID 12 (F): H 8.527 8.527 7.009 1.518 RESID 13 (K): N 123.937 123.937 118.332 5.605 RESID 13 (K): HA 4.015 4.015 3.794 0.221 RESID 13 (K): CA 60.169 60.169 59.295 0.874 RESID 13 (K): CB 31.986 31.986 32.169 -0.183 RESID 13 (K): H 9.246 9.246 7.443 1.803 RESID 14 (E): N 120.885 120.885 118.786 2.099 RESID 14 (E): HA 4.130 4.130 4.024 0.106 RESID 14 (E): CA 59.653 59.653 58.929 0.724 RESID 14 (E): CB 29.125 29.125 29.138 -0.013 RESID 14 (E): H 7.956 7.956 7.541 0.415 RESID 15 (A): N 121.878 121.878 121.562 0.316 RESID 15 (A): HA 4.257 4.257 4.044 0.213 RESID 15 (A): CA 55.565 55.565 55.045 0.520 RESID 15 (A): CB 18.237 18.237 17.670 0.567 RESID 15 (A): H 8.129 8.129 7.285 0.844 RESID 16 (F): N 118.993 118.993 113.409 5.584 RESID 16 (F): HA 3.326 3.326 4.174 -0.848 RESID 16 (F): CA 62.270 62.270 58.795 3.474 RESID 16 (F): CB 39.695 39.695 37.861 1.834 RESID 16 (F): H 8.800 8.800 6.909 1.891 RESID 17 (S): N 113.609 113.609 114.455 -0.846 RESID 17 (S): HA 4.166 4.166 4.626 -0.460 RESID 17 (S): CA 61.564 61.564 60.198 1.366 RESID 17 (S): CB 63.457 63.457 64.777 -1.320 RESID 17 (S): H 8.062 8.062 7.579 0.483 RESID 18 (L): N 120.325 120.325 120.964 -0.639 RESID 18 (L): HA 4.005 4.005 4.371 -0.366 RESID 18 (L): CA 57.028 57.028 56.558 0.470 RESID 18 (L): CB 41.523 41.523 42.528 -1.005 RESID 18 (L): H 7.452 7.452 8.390 -0.938 RESID 19 (F): N 113.738 113.738 121.273 -7.535 RESID 19 (F): HA 4.245 4.245 4.410 -0.165 RESID 19 (F): CA 59.530 59.530 60.039 -0.509 RESID 19 (F): CB 41.928 41.928 40.841 1.087 RESID 19 (F): H 7.187 7.187 8.453 -1.266 RESID 20 (D): N 116.566 116.566 118.660 -2.094 RESID 20 (D): HA 4.565 4.565 4.522 0.043 RESID 20 (D): CA 52.488 52.488 55.018 -2.530 RESID 20 (D): CB 39.280 39.280 42.262 -2.982 RESID 20 (D): H 7.733 7.733 7.647 0.086 RESID 21 (K): N 124.387 124.387 122.306 2.081 RESID 21 (K): HA 3.987 3.987 4.555 -0.568 RESID 21 (K): CA 58.353 58.353 55.438 2.915 RESID 21 (K): CB 32.514 32.514 32.898 -0.384 RESID 21 (K): H 7.668 7.668 8.517 -0.849 RESID 22 (D): N 114.142 114.142 118.451 -4.309 RESID 22 (D): HA 4.594 4.594 4.738 -0.144 RESID 22 (D): CA 52.934 52.934 54.629 -1.695 RESID 22 (D): CB 39.645 39.645 43.630 -3.985 RESID 22 (D): H 8.135 8.135 8.517 -0.382 RESID 23 (G): N 109.286 109.286 108.802 0.484 RESID 23 (G): CA 47.308 47.308 45.225 2.083 RESID 23 (G): H 7.683 7.683 9.193 -1.510 RESID 24 (D): N 120.949 120.949 120.768 0.181 RESID 24 (D): HA 4.525 4.525 4.500 0.025 RESID 24 (D): CA 53.891 53.891 54.195 -0.304 RESID 24 (D): CB 40.513 40.513 40.620 -0.107 RESID 24 (D): H 8.477 8.477 7.865 0.612 RESID 25 (G): N 112.905 112.905 108.854 4.051 RESID 25 (G): CA 45.496 45.496 45.470 0.026 RESID 25 (G): H 10.567 10.567 8.274 2.293 RESID 26 (T): N 112.165 112.165 111.332 0.833 RESID 26 (T): HA 5.421 5.421 4.747 0.674 RESID 26 (T): CA 59.692 59.692 59.766 -0.074 RESID 26 (T): CB 72.792 72.792 72.176 0.616 RESID 26 (T): H 8.238 8.238 8.537 -0.299 RESID 27 (I): N 126.801 126.801 124.376 2.425 RESID 27 (I): HA 4.846 4.846 4.514 0.332 RESID 27 (I): CA 61.302 61.302 61.260 0.042 RESID 27 (I): CB 40.312 40.312 37.119 3.193 RESID 27 (I): H 9.970 9.970 8.326 1.644 RESID 28 (T): N 116.315 116.315 120.799 -4.484 RESID 28 (T): HA 4.921 4.921 5.045 -0.124 RESID 28 (T): CA 59.359 59.359 59.962 -0.603 RESID 28 (T): CB 72.614 72.614 71.509 1.105 RESID 28 (T): H 8.356 8.356 8.301 0.055 RESID 29 (T): N 113.124 113.124 116.473 -3.349 RESID 29 (T): HA 3.748 3.748 3.877 -0.129 RESID 29 (T): CA 66.445 66.445 66.875 -0.430 RESID 29 (T): CB 68.069 68.069 68.457 -0.388 RESID 29 (T): H 9.115 9.115 8.963 0.152 RESID 30 (K): N 120.485 120.485 123.172 -2.687 RESID 30 (K): HA 4.106 4.106 3.950 0.156 RESID 30 (K): CA 59.216 59.216 60.010 -0.794 RESID 30 (K): CB 32.546 32.546 32.208 0.339 RESID 30 (K): H 7.639 7.639 8.416 -0.777 RESID 31 (E): N 121.786 121.786 119.075 2.711 RESID 31 (E): HA 4.003 4.003 4.054 -0.051 RESID 31 (E): CA 59.642 59.642 58.965 0.677 RESID 31 (E): CB 29.605 29.605 29.076 0.529 RESID 31 (E): H 7.693 7.693 8.066 -0.373 RESID 32 (L): N 120.699 120.699 121.565 -0.866 RESID 32 (L): HA 4.093 4.093 4.411 -0.318 RESID 32 (L): CA 58.340 58.340 57.830 0.511 RESID 32 (L): CB 42.173 42.173 41.929 0.244 RESID 32 (L): H 8.585 8.585 7.895 0.690 RESID 33 (G): N 106.061 106.061 104.769 1.292 RESID 33 (G): CA 48.681 48.681 47.406 1.275 RESID 33 (G): H 8.715 8.715 8.376 0.339 RESID 34 (T): N 118.195 118.195 116.560 1.635 RESID 34 (T): HA 3.929 3.929 3.888 0.041 RESID 34 (T): CA 66.961 66.961 65.913 1.048 RESID 34 (T): CB 68.764 68.764 68.580 0.184 RESID 34 (T): H 7.947 7.947 7.712 0.235 RESID 35 (V): N 122.412 122.412 121.347 1.065 RESID 35 (V): HA 3.609 3.609 3.729 -0.120 RESID 35 (V): CA 66.554 66.554 65.986 0.568 RESID 35 (V): CB 31.479 31.479 31.215 0.264 RESID 35 (V): H 7.760 7.760 7.266 0.494 RESID 36 (M): N 118.407 118.407 118.477 -0.070 RESID 36 (M): HA 4.104 4.104 4.104 0.000 RESID 36 (M): CA 58.532 58.532 59.242 -0.710 RESID 36 (M): CB 30.782 30.782 32.095 -1.313 RESID 36 (M): H 8.583 8.583 7.712 0.871 RESID 37 (R): N 119.070 119.070 119.933 -0.863 RESID 37 (R): HA 4.789 4.789 3.984 0.805 RESID 37 (R): CA 59.141 59.141 59.526 -0.385 RESID 37 (R): CB 30.019 30.019 30.288 -0.269 RESID 37 (R): H 8.499 8.499 8.376 0.123 RESID 38 (S): N 118.897 118.897 113.275 5.622 RESID 38 (S): HA 4.417 4.417 4.471 -0.054 RESID 38 (S): CA 61.450 61.450 60.156 1.294 RESID 38 (S): CB 62.846 62.846 63.393 -0.547 RESID 38 (S): H 7.965 7.965 7.819 0.146 RESID 39 (L): N 120.765 120.765 121.359 -0.594 RESID 39 (L): HA 4.489 4.489 4.497 -0.008 RESID 39 (L): CA 54.576 54.576 55.831 -1.255 RESID 39 (L): CB 41.963 41.963 43.426 -1.463 RESID 39 (L): H 7.387 7.387 7.372 0.015 RESID 40 (G): N 107.022 107.022 104.740 2.282 RESID 40 (G): CA 45.637 45.637 45.484 0.153 RESID 40 (G): H 7.889 7.889 7.919 -0.030 RESID 41 (Q): N 118.231 118.231 116.980 1.251 RESID 41 (Q): HA 4.495 4.495 3.867 0.628 RESID 41 (Q): CA 54.440 54.440 56.280 -1.840 RESID 41 (Q): CB 30.703 30.703 28.294 2.409 RESID 41 (Q): H 7.747 7.747 7.775 -0.028 RESID 42 (N): N 116.416 116.416 119.006 -2.590 RESID 42 (N): CA 51.308 51.308 50.331 0.977 RESID 42 (N): CB 39.272 39.272 40.072 -0.800 RESID 42 (N): H 8.663 8.663 8.532 0.131 RESID 43 (P): HA 4.742 4.742 4.619 0.123 RESID 43 (P): CA 62.393 62.393 62.562 -0.169 RESID 43 (P): CB 31.969 31.969 32.782 -0.813 RESID 44 (T): N 112.768 112.768 112.176 0.592 RESID 44 (T): HA 4.723 4.723 4.340 0.383 RESID 44 (T): CA 60.656 60.656 61.181 -0.525 RESID 44 (T): CB 71.220 71.220 70.278 0.941 RESID 44 (T): H 8.790 8.790 8.403 0.387 RESID 45 (E): N 120.454 120.454 122.050 -1.596 RESID 45 (E): HA 3.970 3.970 3.967 0.003 RESID 45 (E): CA 60.178 60.178 60.784 -0.606 RESID 45 (E): CB 29.056 29.056 28.790 0.266 RESID 45 (E): H 8.771 8.771 8.961 -0.190 RESID 46 (A): N 120.779 120.779 121.844 -1.065 RESID 46 (A): HA 4.105 4.105 4.123 -0.018 RESID 46 (A): CA 55.119 55.119 55.029 0.090 RESID 46 (A): CB 18.275 18.275 18.190 0.085 RESID 46 (A): H 8.187 8.187 8.214 -0.027 RESID 47 (E): N 118.876 118.876 118.892 -0.016 RESID 47 (E): HA 3.988 3.988 4.014 -0.026 RESID 47 (E): CA 59.179 59.179 58.892 0.287 RESID 47 (E): CB 29.871 29.871 29.588 0.283 RESID 47 (E): H 7.628 7.628 7.608 0.020 RESID 48 (L): N 119.668 119.668 121.044 -1.376 RESID 48 (L): HA 3.952 3.952 4.068 -0.116 RESID 48 (L): CA 57.831 57.831 57.913 -0.082 RESID 48 (L): CB 42.435 42.435 42.019 0.416 RESID 48 (L): H 8.104 8.104 8.331 -0.227 RESID 49 (Q): N 118.133 118.133 118.310 -0.177 RESID 49 (Q): HA 3.851 3.851 3.959 -0.108 RESID 49 (Q): CA 58.616 58.616 58.878 -0.262 RESID 49 (Q): CB 28.202 28.202 28.561 -0.359 RESID 49 (Q): H 8.168 8.168 8.201 -0.033 RESID 50 (D): N 120.259 120.259 120.023 0.236 RESID 50 (D): HA 4.459 4.459 4.413 0.046 RESID 50 (D): CA 57.787 57.787 57.083 0.704 RESID 50 (D): CB 40.475 40.475 40.894 -0.419 RESID 50 (D): H 8.053 8.053 7.830 0.223 RESID 51 (M): N 119.290 119.290 117.860 1.430 RESID 51 (M): HA 4.095 4.095 4.262 -0.167 RESID 51 (M): CA 60.031 60.031 57.914 2.117 RESID 51 (M): CB 33.629 33.629 32.330 1.299 RESID 51 (M): H 7.948 7.948 7.458 0.490 RESID 52 (I): N 119.018 119.018 118.212 0.806 RESID 52 (I): HA 3.942 3.942 3.964 -0.022 RESID 52 (I): CA 63.568 63.568 61.431 2.137 RESID 52 (I): CB 36.623 36.623 37.942 -1.319 RESID 52 (I): H 7.793 7.793 7.688 0.105 RESID 53 (N): N 118.406 118.406 117.643 0.763 RESID 53 (N): HA 4.427 4.427 4.563 -0.136 RESID 53 (N): CA 56.145 56.145 54.863 1.282 RESID 53 (N): CB 38.100 38.100 39.140 -1.040 RESID 53 (N): H 8.853 8.853 7.558 1.295 RESID 54 (E): N 116.393 116.393 117.973 -1.580 RESID 54 (E): HA 4.064 4.064 4.302 -0.238 RESID 54 (E): CA 59.025 59.025 57.063 1.962 RESID 54 (E): CB 30.347 30.347 29.486 0.861 RESID 54 (E): H 7.723 7.723 7.575 0.148 RESID 55 (V): N 112.052 112.052 117.536 -5.484 RESID 55 (V): HA 4.206 4.206 4.136 0.070 RESID 55 (V): CA 60.952 60.952 63.230 -2.278 RESID 55 (V): CB 33.117 33.117 34.511 -1.394 RESID 55 (V): H 7.154 7.154 7.364 -0.210 RESID 56 (D): N 121.462 121.462 122.202 -0.740 RESID 56 (D): HA 4.483 4.483 4.715 -0.232 RESID 56 (D): CA 53.871 53.871 53.747 0.124 RESID 56 (D): CB 40.414 40.414 41.116 -0.702 RESID 56 (D): H 7.652 7.652 7.841 -0.189 RESID 57 (A): N 131.294 131.294 129.121 2.173 RESID 57 (A): HA 4.216 4.216 4.204 0.012 RESID 57 (A): CA 54.533 54.533 53.490 1.043 RESID 57 (A): CB 19.810 19.810 19.231 0.579 RESID 57 (A): H 8.067 8.067 8.183 -0.116 RESID 58 (D): N 113.873 113.873 117.894 -4.021 RESID 58 (D): HA 4.652 4.652 4.486 0.166 RESID 58 (D): CA 52.885 52.885 54.242 -1.357 RESID 58 (D): CB 39.916 39.916 40.917 -1.001 RESID 58 (D): H 8.236 8.236 8.261 -0.025 RESID 59 (G): N 108.338 108.338 109.926 -1.588 RESID 59 (G): CA 47.252 47.252 45.002 2.250 RESID 59 (G): H 7.574 7.574 8.192 -0.618 RESID 60 (N): N 118.885 118.885 117.826 1.059 RESID 60 (N): HA 4.628 4.628 4.814 -0.186 RESID 60 (N): CA 52.889 52.889 52.303 0.586 RESID 60 (N): CB 37.683 37.683 39.932 -2.249 RESID 60 (N): H 8.167 8.167 9.301 -1.134 RESID 61 (G): N 113.590 113.590 110.907 2.683 RESID 61 (G): CA 45.648 45.648 46.019 -0.371 RESID 61 (G): H 10.620 10.620 8.874 1.746 RESID 62 (T): N 108.235 108.235 114.345 -6.110 RESID 62 (T): HA 4.822 4.822 4.835 -0.012 RESID 62 (T): CA 59.531 59.531 61.989 -2.458 RESID 62 (T): CB 72.479 72.479 71.622 0.857 RESID 62 (T): H 7.671 7.671 8.279 -0.608 RESID 63 (I): N 124.438 124.438 128.150 -3.712 RESID 63 (I): HA 5.357 5.357 4.570 0.787 RESID 63 (I): CA 58.123 58.123 60.475 -2.352 RESID 63 (I): CB 38.406 38.406 38.928 -0.522 RESID 63 (I): H 8.816 8.816 8.524 0.292 RESID 64 (D): N 128.393 128.393 129.472 -1.079 RESID 64 (D): HA 5.455 5.455 4.794 0.661 RESID 64 (D): CA 51.924 51.924 52.623 -0.699 RESID 64 (D): CB 42.237 42.237 43.033 -0.796 RESID 64 (D): H 8.811 8.811 9.302 -0.491 RESID 65 (F): N 118.159 118.159 118.716 -0.557 RESID 65 (F): HA 3.993 3.993 4.058 -0.065 RESID 65 (F): CA 63.050 63.050 62.903 0.147 RESID 65 (F): CB 35.932 35.932 36.459 -0.527 RESID 65 (F): H 8.926 8.926 9.162 -0.236 RESID 66 (P): HA 3.827 3.827 4.248 -0.421 RESID 66 (P): CA 66.950 66.950 66.160 0.790 RESID 66 (P): CB 30.758 30.758 31.295 -0.537 RESID 67 (E): N 117.916 117.916 118.265 -0.349 RESID 67 (E): HA 3.988 3.988 4.063 -0.075 RESID 67 (E): CA 59.100 59.100 59.074 0.026 RESID 67 (E): CB 29.855 29.855 29.230 0.625 RESID 67 (E): H 8.267 8.267 7.593 0.674 RESID 68 (F): N 123.365 123.365 121.586 1.779 RESID 68 (F): HA 3.632 3.632 4.149 -0.517 RESID 68 (F): CA 61.413 61.413 61.590 -0.177 RESID 68 (F): CB 40.628 40.628 39.333 1.295 RESID 68 (F): H 8.631 8.631 8.527 0.104 RESID 69 (L): N 120.250 120.250 117.699 2.551 RESID 69 (L): HA 3.304 3.304 3.790 -0.486 RESID 69 (L): CA 57.940 57.940 57.403 0.537 RESID 69 (L): CB 41.342 41.342 41.611 -0.270 RESID 69 (L): H 9.006 9.006 7.976 1.030 RESID 70 (T): N 114.585 114.585 113.518 1.067 RESID 70 (T): HA 3.640 3.640 4.222 -0.582 RESID 70 (T): CA 66.819 66.819 64.621 2.198 RESID 70 (T): CB 68.615 68.615 69.124 -0.509 RESID 70 (T): H 7.671 7.671 7.506 0.165 RESID 71 (M): N 120.319 120.319 123.485 -3.166 RESID 71 (M): HA 3.825 3.825 4.033 -0.208 RESID 71 (M): CA 58.513 58.513 58.273 0.240 RESID 71 (M): CB 30.796 30.796 32.488 -1.692 RESID 71 (M): H 7.095 7.095 8.021 -0.926 RESID 72 (M): N 118.715 118.715 115.651 3.064 RESID 72 (M): HA 3.802 3.802 4.270 -0.468 RESID 72 (M): CA 56.247 56.247 54.067 2.180 RESID 72 (M): CB 30.368 30.368 31.462 -1.094 RESID 72 (M): H 8.004 8.004 7.199 0.805 RESID 73 (A): N 121.244 121.244 121.680 -0.436 RESID 73 (A): HA 4.028 4.028 4.427 -0.399 RESID 73 (A): CA 54.594 54.594 52.585 2.009 RESID 73 (A): CB 18.233 18.233 20.952 -2.719 RESID 73 (A): H 8.298 8.298 7.883 0.415 RESID 74 (R): N 116.638 116.638 122.345 -5.707 RESID 74 (R): HA 4.086 4.086 4.394 -0.307 RESID 74 (R): CA 58.442 58.442 55.168 3.274 RESID 74 (R): CB 30.239 30.239 28.726 1.513 RESID 74 (R): H 7.378 7.378 8.165 -0.787 RESID 75 (K): N 118.910 118.910 123.560 -4.650 RESID 75 (K): HA 4.208 4.208 4.359 -0.151 RESID 75 (K): CA 57.508 57.508 55.760 1.748 RESID 75 (K): CB 32.532 32.532 33.419 -0.887 RESID 75 (K): H 7.779 7.779 7.812 -0.033 RESID 76 (M): N 117.825 117.825 120.839 -3.014 RESID 76 (M): HA 4.353 4.353 4.563 -0.210 RESID 76 (M): CA 56.880 56.880 54.738 2.142 RESID 76 (M): CB 32.784 32.784 33.873 -1.089 RESID 76 (M): H 7.789 7.789 8.304 -0.515 RESID 77 (K): N 119.283 119.283 126.245 -6.962 RESID 77 (K): HA 4.355 4.355 4.296 0.059 RESID 77 (K): CA 56.490 56.490 56.759 -0.269 RESID 77 (K): CB 33.115 33.115 31.454 1.661 RESID 77 (K): H 7.711 7.711 8.536 -0.825 RESID 78 (D): N 121.107 121.107 120.398 0.709 RESID 78 (D): HA 4.695 4.695 4.840 -0.144 RESID 78 (D): CA 54.680 54.680 52.796 1.884 RESID 78 (D): CB 41.207 41.207 43.542 -2.335 RESID 78 (D): H 8.089 8.089 8.060 0.029 RESID 79 (T): N 112.761 112.761 115.309 -2.548 RESID 79 (T): HA 4.390 4.390 4.399 -0.009 RESID 79 (T): CA 61.469 61.469 61.935 -0.466 RESID 79 (T): CB 70.178 70.178 67.245 2.933 RESID 79 (T): H 7.935 7.935 8.278 -0.343 N HA C CA CB H RESID 3 (Q): -0.153 0.211 ----- -1.450 1.492 -0.225 RESID 4 (L): 0.259 0.193 ----- -0.154 2.983 -0.007 RESID 5 (T): -2.626 0.454 ----- -2.027 1.372 0.736 RESID 6 (E): 1.309 -0.141 ----- 2.931 -0.017 0.270 RESID 7 (E): 1.134 -0.278 ----- 3.214 0.033 0.598 RESID 8 (Q): 1.394 0.062 ----- 0.480 0.932 -0.816 RESID 9 (I): 0.740 -0.146 ----- 2.197 0.065 0.811 RESID 10 (A): 0.205 0.067 ----- 0.470 -0.263 0.587 RESID 11 (E): 2.330 0.113 ----- 0.994 0.049 0.259 RESID 12 (F): 1.800 0.651 ----- -0.048 -0.936 1.518 RESID 13 (K): 5.605 0.221 ----- 0.874 -0.183 1.803 RESID 14 (E): 2.099 0.106 ----- 0.724 -0.013 0.415 RESID 15 (A): 0.316 0.213 ----- 0.520 0.567 0.844 RESID 16 (F): 5.584 -0.848 ----- 3.474 1.834 1.891 RESID 17 (S): -0.846 -0.460 ----- 1.366 -1.320 0.483 RESID 18 (L): -0.639 -0.366 ----- 0.470 -1.005 -0.938 RESID 19 (F): -7.535 -0.165 ----- -0.509 1.087 -1.266 RESID 20 (D): -2.094 0.043 ----- -2.530 -2.982 0.086 RESID 21 (K): 2.081 -0.568 ----- 2.915 -0.384 -0.849 RESID 22 (D): -4.309 -0.144 ----- -1.695 -3.985 -0.382 RESID 23 (G): 0.484 ----- ----- 2.083 ----- -1.510 RESID 24 (D): 0.181 0.025 ----- -0.304 -0.107 0.612 RESID 25 (G): 4.051 ----- ----- 0.026 ----- 2.293 RESID 26 (T): 0.833 0.674 ----- -0.074 0.616 -0.299 RESID 27 (I): 2.425 0.332 ----- 0.042 3.193 1.644 RESID 28 (T): -4.484 -0.124 ----- -0.603 1.105 0.055 RESID 29 (T): -3.349 -0.129 ----- -0.430 -0.388 0.152 RESID 30 (K): -2.687 0.156 ----- -0.794 0.339 -0.777 RESID 31 (E): 2.711 -0.051 ----- 0.677 0.529 -0.373 RESID 32 (L): -0.866 -0.318 ----- 0.511 0.244 0.690 RESID 33 (G): 1.292 ----- ----- 1.275 ----- 0.339 RESID 34 (T): 1.635 0.041 ----- 1.048 0.184 0.235 RESID 35 (V): 1.065 -0.120 ----- 0.568 0.264 0.494 RESID 36 (M): -0.070 0.000 ----- -0.710 -1.313 0.871 RESID 37 (R): -0.863 0.805 ----- -0.385 -0.269 0.123 RESID 38 (S): 5.622 -0.054 ----- 1.294 -0.547 0.146 RESID 39 (L): -0.594 -0.008 ----- -1.255 -1.463 0.015 RESID 40 (G): 2.282 ----- ----- 0.153 ----- -0.030 RESID 41 (Q): 1.251 0.628 ----- -1.840 2.409 -0.028 RESID 42 (N): -2.590 ----- ----- 0.977 -0.800 0.131 RESID 43 (P): ----- 0.123 ----- -0.169 -0.813 ----- RESID 44 (T): 0.592 0.383 ----- -0.525 0.941 0.387 RESID 45 (E): -1.596 0.003 ----- -0.606 0.266 -0.190 RESID 46 (A): -1.065 -0.018 ----- 0.090 0.085 -0.027 RESID 47 (E): -0.016 -0.026 ----- 0.287 0.283 0.020 RESID 48 (L): -1.376 -0.116 ----- -0.082 0.416 -0.227 RESID 49 (Q): -0.177 -0.108 ----- -0.262 -0.359 -0.033 RESID 50 (D): 0.236 0.046 ----- 0.704 -0.419 0.223 RESID 51 (M): 1.430 -0.167 ----- 2.117 1.299 0.490 RESID 52 (I): 0.806 -0.022 ----- 2.137 -1.319 0.105 RESID 53 (N): 0.763 -0.136 ----- 1.282 -1.040 1.295 RESID 54 (E): -1.580 -0.238 ----- 1.962 0.861 0.148 RESID 55 (V): -5.484 0.070 ----- -2.278 -1.394 -0.210 RESID 56 (D): -0.740 -0.232 ----- 0.124 -0.702 -0.189 RESID 57 (A): 2.173 0.012 ----- 1.043 0.579 -0.116 RESID 58 (D): -4.021 0.166 ----- -1.357 -1.001 -0.025 RESID 59 (G): -1.588 ----- ----- 2.250 ----- -0.618 RESID 60 (N): 1.059 -0.186 ----- 0.586 -2.249 -1.134 RESID 61 (G): 2.683 ----- ----- -0.371 ----- 1.746 RESID 62 (T): -6.110 -0.012 ----- -2.458 0.857 -0.608 RESID 63 (I): -3.712 0.787 ----- -2.352 -0.522 0.292 RESID 64 (D): -1.079 0.661 ----- -0.699 -0.796 -0.491 RESID 65 (F): -0.557 -0.065 ----- 0.147 -0.527 -0.236 RESID 66 (P): ----- -0.421 ----- 0.790 -0.537 ----- RESID 67 (E): -0.349 -0.075 ----- 0.026 0.625 0.674 RESID 68 (F): 1.779 -0.517 ----- -0.177 1.295 0.104 RESID 69 (L): 2.551 -0.486 ----- 0.537 -0.270 1.030 RESID 70 (T): 1.067 -0.582 ----- 2.198 -0.509 0.165 RESID 71 (M): -3.166 -0.208 ----- 0.240 -1.692 -0.926 RESID 72 (M): 3.064 -0.468 ----- 2.180 -1.094 0.805 RESID 73 (A): -0.436 -0.399 ----- 2.009 -2.719 0.415 RESID 74 (R): -5.707 -0.307 ----- 3.274 1.513 -0.787 RESID 75 (K): -4.650 -0.151 ----- 1.748 -0.887 -0.033 RESID 76 (M): -3.014 -0.210 ----- 2.142 -1.089 -0.515 RESID 77 (K): -6.962 0.059 ----- -0.269 1.661 -0.825 RESID 78 (D): 0.709 -0.144 ----- 1.884 -2.335 0.029 RESID 79 (T): -2.548 -0.009 ----- -0.466 2.933 -0.343 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 76 Average Difference: 0.287 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 83 Average Difference: 0.000 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 78 Average Difference: -0.399 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 72 Average Difference: 0.078 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 76 Average Difference: -0.137 +/- 0.741 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 120.899 -3.509 RESID 2 (D): HA 4.521 4.521 4.709 -0.188 RESID 2 (D): CA 55.014 55.014 53.946 1.068 RESID 2 (D): CB 40.955 40.955 39.359 1.596 RESID 2 (D): H 8.039 8.039 8.575 -0.536 RESID 3 (Q): N 118.072 118.072 119.792 -1.720 RESID 3 (Q): HA 4.357 4.357 4.301 0.056 RESID 3 (Q): CA 55.636 55.636 57.533 -1.897 RESID 3 (Q): CB 29.695 29.695 29.413 0.282 RESID 3 (Q): H 7.949 7.949 8.092 -0.143 RESID 4 (L): N 121.793 121.793 120.446 1.347 RESID 4 (L): HA 4.692 4.692 4.332 0.360 RESID 4 (L): CA 54.358 54.358 54.144 0.214 RESID 4 (L): CB 43.712 43.712 40.142 3.570 RESID 4 (L): H 7.841 7.841 8.244 -0.403 RESID 5 (T): N 112.587 112.587 114.545 -1.958 RESID 5 (T): HA 4.772 4.772 4.295 0.477 RESID 5 (T): CA 60.388 60.388 62.603 -2.215 RESID 5 (T): CB 71.243 71.243 70.092 1.151 RESID 5 (T): H 8.625 8.625 7.860 0.765 RESID 6 (E): N 120.574 120.574 119.281 1.293 RESID 6 (E): HA 3.976 3.976 4.101 -0.125 RESID 6 (E): CA 60.180 60.180 57.315 2.865 RESID 6 (E): CB 29.285 29.285 29.487 -0.202 RESID 6 (E): H 8.995 8.995 8.676 0.319 RESID 7 (E): N 119.338 119.338 117.317 2.021 RESID 7 (E): HA 4.063 4.063 4.339 -0.276 RESID 7 (E): CA 60.062 60.062 57.230 2.832 RESID 7 (E): CB 29.198 29.198 29.520 -0.323 RESID 7 (E): H 8.678 8.678 8.262 0.416 RESID 8 (Q): N 120.308 120.308 119.452 0.856 RESID 8 (Q): HA 3.874 3.874 4.002 -0.128 RESID 8 (Q): CA 58.626 58.626 57.818 0.808 RESID 8 (Q): CB 29.201 29.201 28.782 0.419 RESID 8 (Q): H 7.684 7.684 8.187 -0.503 RESID 9 (I): N 119.371 119.371 119.381 -0.010 RESID 9 (I): HA 3.675 3.675 3.615 0.060 RESID 9 (I): CA 66.241 66.241 64.612 1.629 RESID 9 (I): CB 37.702 37.702 37.431 0.271 RESID 9 (I): H 8.339 8.339 7.562 0.777 RESID 10 (A): N 121.339 121.339 120.217 1.122 RESID 10 (A): HA 4.118 4.118 3.982 0.136 RESID 10 (A): CA 55.648 55.648 55.333 0.315 RESID 10 (A): CB 17.908 17.908 18.039 -0.131 RESID 10 (A): H 8.048 8.048 8.256 -0.208 RESID 11 (E): N 119.886 119.886 118.818 1.068 RESID 11 (E): HA 4.187 4.187 4.130 0.057 RESID 11 (E): CA 59.577 59.577 58.617 0.960 RESID 11 (E): CB 29.306 29.306 29.323 -0.017 RESID 11 (E): H 7.792 7.792 7.458 0.334 RESID 12 (F): N 119.957 119.957 118.704 1.253 RESID 12 (F): HA 5.011 5.011 4.407 0.604 RESID 12 (F): CA 59.173 59.173 59.125 0.048 RESID 12 (F): CB 37.617 37.617 38.410 -0.793 RESID 12 (F): H 8.527 8.527 7.604 0.923 RESID 13 (K): N 123.937 123.937 119.098 4.839 RESID 13 (K): HA 4.015 4.015 4.162 -0.146 RESID 13 (K): CA 60.169 60.169 59.760 0.409 RESID 13 (K): CB 31.986 31.986 32.162 -0.176 RESID 13 (K): H 9.246 9.246 8.348 0.898 RESID 14 (E): N 120.885 120.885 119.204 1.681 RESID 14 (E): HA 4.130 4.130 4.069 0.061 RESID 14 (E): CA 59.653 59.653 59.060 0.593 RESID 14 (E): CB 29.125 29.125 28.999 0.126 RESID 14 (E): H 7.956 7.956 7.820 0.136 RESID 15 (A): N 121.878 121.878 121.889 -0.011 RESID 15 (A): HA 4.257 4.257 3.995 0.262 RESID 15 (A): CA 55.565 55.565 54.982 0.583 RESID 15 (A): CB 18.237 18.237 17.788 0.449 RESID 15 (A): H 8.129 8.129 7.411 0.718 RESID 16 (F): N 118.993 118.993 112.702 6.291 RESID 16 (F): HA 3.326 3.326 4.400 -1.074 RESID 16 (F): CA 62.270 62.270 57.437 4.833 RESID 16 (F): CB 39.695 39.695 37.460 2.235 RESID 16 (F): H 8.800 8.800 7.383 1.417 RESID 17 (S): N 113.609 113.609 115.075 -1.466 RESID 17 (S): HA 4.166 4.166 4.660 -0.494 RESID 17 (S): CA 61.564 61.564 60.153 1.411 RESID 17 (S): CB 63.457 63.457 65.459 -2.002 RESID 17 (S): H 8.062 8.062 7.575 0.487 RESID 18 (L): N 120.325 120.325 121.687 -1.362 RESID 18 (L): HA 4.005 4.005 4.300 -0.295 RESID 18 (L): CA 57.028 57.028 56.930 0.098 RESID 18 (L): CB 41.523 41.523 42.556 -1.033 RESID 18 (L): H 7.452 7.452 8.524 -1.072 RESID 19 (F): N 113.738 113.738 119.997 -6.259 RESID 19 (F): HA 4.245 4.245 4.297 -0.052 RESID 19 (F): CA 59.530 59.530 59.986 -0.457 RESID 19 (F): CB 41.928 41.928 39.812 2.116 RESID 19 (F): H 7.187 7.187 7.877 -0.690 RESID 20 (D): N 116.566 116.566 117.404 -0.838 RESID 20 (D): HA 4.565 4.565 4.587 -0.022 RESID 20 (D): CA 52.488 52.488 54.306 -1.818 RESID 20 (D): CB 39.280 39.280 42.286 -3.006 RESID 20 (D): H 7.733 7.733 7.753 -0.020 RESID 21 (K): N 124.387 124.387 123.351 1.036 RESID 21 (K): HA 3.987 3.987 4.474 -0.487 RESID 21 (K): CA 58.353 58.353 55.999 2.354 RESID 21 (K): CB 32.514 32.514 32.984 -0.470 RESID 21 (K): H 7.668 7.668 8.430 -0.762 RESID 22 (D): N 114.142 114.142 119.367 -5.225 RESID 22 (D): HA 4.594 4.594 4.611 -0.017 RESID 22 (D): CA 52.934 52.934 55.471 -2.537 RESID 22 (D): CB 39.645 39.645 41.960 -2.315 RESID 22 (D): H 8.135 8.135 8.277 -0.142 RESID 23 (G): N 109.286 109.286 107.839 1.447 RESID 23 (G): CA 47.308 47.308 45.186 2.122 RESID 23 (G): H 7.683 7.683 8.642 -0.959 RESID 24 (D): N 120.949 120.949 120.829 0.120 RESID 24 (D): HA 4.525 4.525 4.363 0.162 RESID 24 (D): CA 53.891 53.891 54.237 -0.346 RESID 24 (D): CB 40.513 40.513 40.211 0.302 RESID 24 (D): H 8.477 8.477 7.645 0.832 RESID 25 (G): N 112.905 112.905 108.958 3.947 RESID 25 (G): CA 45.496 45.496 45.442 0.054 RESID 25 (G): H 10.567 10.567 8.784 1.783 RESID 26 (T): N 112.165 112.165 109.994 2.171 RESID 26 (T): HA 5.421 5.421 4.812 0.609 RESID 26 (T): CA 59.692 59.692 59.654 0.038 RESID 26 (T): CB 72.792 72.792 72.084 0.708 RESID 26 (T): H 8.238 8.238 8.230 0.008 RESID 27 (I): N 126.801 126.801 125.274 1.527 RESID 27 (I): HA 4.846 4.846 4.303 0.543 RESID 27 (I): CA 61.302 61.302 61.914 -0.612 RESID 27 (I): CB 40.312 40.312 36.942 3.370 RESID 27 (I): H 9.970 9.970 8.371 1.599 RESID 28 (T): N 116.315 116.315 121.296 -4.981 RESID 28 (T): HA 4.921 4.921 5.174 -0.253 RESID 28 (T): CA 59.359 59.359 59.521 -0.162 RESID 28 (T): CB 72.614 72.614 71.303 1.311 RESID 28 (T): H 8.356 8.356 8.709 -0.353 RESID 29 (T): N 113.124 113.124 115.949 -2.825 RESID 29 (T): HA 3.748 3.748 3.913 -0.165 RESID 29 (T): CA 66.445 66.445 66.376 0.069 RESID 29 (T): CB 68.069 68.069 68.328 -0.258 RESID 29 (T): H 9.115 9.115 8.877 0.238 RESID 30 (K): N 120.485 120.485 123.104 -2.619 RESID 30 (K): HA 4.106 4.106 3.950 0.156 RESID 30 (K): CA 59.216 59.216 59.889 -0.673 RESID 30 (K): CB 32.546 32.546 32.099 0.447 RESID 30 (K): H 7.639 7.639 8.304 -0.665 RESID 31 (E): N 121.786 121.786 119.165 2.621 RESID 31 (E): HA 4.003 4.003 3.976 0.027 RESID 31 (E): CA 59.642 59.642 58.589 1.053 RESID 31 (E): CB 29.605 29.605 29.184 0.421 RESID 31 (E): H 7.693 7.693 7.712 -0.019 RESID 32 (L): N 120.699 120.699 120.943 -0.244 RESID 32 (L): HA 4.093 4.093 4.328 -0.235 RESID 32 (L): CA 58.340 58.340 57.181 1.159 RESID 32 (L): CB 42.173 42.173 42.043 0.130 RESID 32 (L): H 8.585 8.585 8.006 0.579 RESID 33 (G): N 106.061 106.061 104.968 1.093 RESID 33 (G): CA 48.681 48.681 46.981 1.700 RESID 33 (G): H 8.715 8.715 8.369 0.346 RESID 34 (T): N 118.195 118.195 117.442 0.753 RESID 34 (T): HA 3.929 3.929 3.861 0.068 RESID 34 (T): CA 66.961 66.961 66.148 0.813 RESID 34 (T): CB 68.764 68.764 68.492 0.272 RESID 34 (T): H 7.947 7.947 7.594 0.353 RESID 35 (V): N 122.412 122.412 121.881 0.531 RESID 35 (V): HA 3.609 3.609 3.794 -0.185 RESID 35 (V): CA 66.554 66.554 65.285 1.269 RESID 35 (V): CB 31.479 31.479 31.677 -0.198 RESID 35 (V): H 7.760 7.760 7.315 0.445 RESID 36 (M): N 118.407 118.407 118.519 -0.112 RESID 36 (M): HA 4.104 4.104 4.013 0.091 RESID 36 (M): CA 58.532 58.532 59.540 -1.008 RESID 36 (M): CB 30.782 30.782 32.155 -1.373 RESID 36 (M): H 8.583 8.583 7.475 1.108 RESID 37 (R): N 119.070 119.070 119.327 -0.257 RESID 37 (R): HA 4.789 4.789 4.063 0.726 RESID 37 (R): CA 59.141 59.141 60.059 -0.918 RESID 37 (R): CB 30.019 30.019 30.363 -0.344 RESID 37 (R): H 8.499 8.499 8.591 -0.092 RESID 38 (S): N 118.897 118.897 114.183 4.714 RESID 38 (S): HA 4.417 4.417 4.317 0.100 RESID 38 (S): CA 61.450 61.450 61.075 0.375 RESID 38 (S): CB 62.846 62.846 63.020 -0.174 RESID 38 (S): H 7.965 7.965 7.561 0.404 RESID 39 (L): N 120.765 120.765 121.182 -0.417 RESID 39 (L): HA 4.489 4.489 4.429 0.060 RESID 39 (L): CA 54.576 54.576 56.498 -1.922 RESID 39 (L): CB 41.963 41.963 43.030 -1.067 RESID 39 (L): H 7.387 7.387 7.609 -0.222 RESID 40 (G): N 107.022 107.022 104.293 2.729 RESID 40 (G): CA 45.637 45.637 45.323 0.314 RESID 40 (G): H 7.889 7.889 8.242 -0.353 RESID 41 (Q): N 118.231 118.231 118.501 -0.270 RESID 41 (Q): HA 4.495 4.495 3.937 0.558 RESID 41 (Q): CA 54.440 54.440 56.538 -2.098 RESID 41 (Q): CB 30.703 30.703 28.664 2.039 RESID 41 (Q): H 7.747 7.747 7.691 0.056 RESID 42 (N): N 116.416 116.416 121.369 -4.953 RESID 42 (N): CA 51.308 51.308 51.243 0.064 RESID 42 (N): CB 39.272 39.272 39.472 -0.200 RESID 42 (N): H 8.663 8.663 8.521 0.142 RESID 43 (P): HA 4.742 4.742 4.567 0.175 RESID 43 (P): CA 62.393 62.393 62.574 -0.181 RESID 43 (P): CB 31.969 31.969 32.837 -0.868 RESID 44 (T): N 112.768 112.768 111.264 1.504 RESID 44 (T): HA 4.723 4.723 4.475 0.248 RESID 44 (T): CA 60.656 60.656 60.664 -0.008 RESID 44 (T): CB 71.220 71.220 70.673 0.547 RESID 44 (T): H 8.790 8.790 8.863 -0.073 RESID 45 (E): N 120.454 120.454 121.038 -0.584 RESID 45 (E): HA 3.970 3.970 3.998 -0.028 RESID 45 (E): CA 60.178 60.178 59.653 0.525 RESID 45 (E): CB 29.056 29.056 29.098 -0.042 RESID 45 (E): H 8.771 8.771 8.959 -0.188 RESID 46 (A): N 120.779 120.779 122.566 -1.787 RESID 46 (A): HA 4.105 4.105 4.131 -0.026 RESID 46 (A): CA 55.119 55.119 55.081 0.038 RESID 46 (A): CB 18.275 18.275 18.229 0.046 RESID 46 (A): H 8.187 8.187 8.204 -0.017 RESID 47 (E): N 118.876 118.876 118.890 -0.014 RESID 47 (E): HA 3.988 3.988 4.034 -0.046 RESID 47 (E): CA 59.179 59.179 58.857 0.322 RESID 47 (E): CB 29.871 29.871 29.578 0.293 RESID 47 (E): H 7.628 7.628 7.638 -0.010 RESID 48 (L): N 119.668 119.668 121.114 -1.446 RESID 48 (L): HA 3.952 3.952 4.071 -0.118 RESID 48 (L): CA 57.831 57.831 58.046 -0.215 RESID 48 (L): CB 42.435 42.435 42.087 0.348 RESID 48 (L): H 8.104 8.104 8.073 0.031 RESID 49 (Q): N 118.133 118.133 118.486 -0.353 RESID 49 (Q): HA 3.851 3.851 3.962 -0.111 RESID 49 (Q): CA 58.616 58.616 59.087 -0.471 RESID 49 (Q): CB 28.202 28.202 28.586 -0.384 RESID 49 (Q): H 8.168 8.168 8.167 0.001 RESID 50 (D): N 120.259 120.259 119.852 0.407 RESID 50 (D): HA 4.459 4.459 4.463 -0.004 RESID 50 (D): CA 57.787 57.787 56.696 1.091 RESID 50 (D): CB 40.475 40.475 40.861 -0.386 RESID 50 (D): H 8.053 8.053 7.883 0.170 RESID 51 (M): N 119.290 119.290 118.150 1.140 RESID 51 (M): HA 4.095 4.095 4.277 -0.182 RESID 51 (M): CA 60.031 60.031 57.716 2.315 RESID 51 (M): CB 33.629 33.629 32.258 1.371 RESID 51 (M): H 7.948 7.948 7.701 0.247 RESID 52 (I): N 119.018 119.018 117.234 1.784 RESID 52 (I): HA 3.942 3.942 4.022 -0.080 RESID 52 (I): CA 63.568 63.568 61.492 2.076 RESID 52 (I): CB 36.623 36.623 38.602 -1.979 RESID 52 (I): H 7.793 7.793 7.642 0.151 RESID 53 (N): N 118.406 118.406 119.145 -0.739 RESID 53 (N): HA 4.427 4.427 4.518 -0.091 RESID 53 (N): CA 56.145 56.145 55.101 1.044 RESID 53 (N): CB 38.100 38.100 38.870 -0.770 RESID 53 (N): H 8.853 8.853 7.540 1.313 RESID 54 (E): N 116.393 116.393 117.374 -0.981 RESID 54 (E): HA 4.064 4.064 4.302 -0.238 RESID 54 (E): CA 59.025 59.025 57.646 1.379 RESID 54 (E): CB 30.347 30.347 29.581 0.766 RESID 54 (E): H 7.723 7.723 7.907 -0.184 RESID 55 (V): N 112.052 112.052 117.066 -5.014 RESID 55 (V): HA 4.206 4.206 4.163 0.043 RESID 55 (V): CA 60.952 60.952 63.331 -2.379 RESID 55 (V): CB 33.117 33.117 34.411 -1.294 RESID 55 (V): H 7.154 7.154 7.323 -0.169 RESID 56 (D): N 121.462 121.462 122.480 -1.018 RESID 56 (D): HA 4.483 4.483 4.648 -0.165 RESID 56 (D): CA 53.871 53.871 53.847 0.024 RESID 56 (D): CB 40.414 40.414 40.781 -0.367 RESID 56 (D): H 7.652 7.652 8.010 -0.358 RESID 57 (A): N 131.294 131.294 128.773 2.521 RESID 57 (A): HA 4.216 4.216 4.062 0.154 RESID 57 (A): CA 54.533 54.533 54.171 0.362 RESID 57 (A): CB 19.810 19.810 19.039 0.771 RESID 57 (A): H 8.067 8.067 7.872 0.195 RESID 58 (D): N 113.873 113.873 116.749 -2.876 RESID 58 (D): HA 4.652 4.652 4.443 0.209 RESID 58 (D): CA 52.885 52.885 54.157 -1.272 RESID 58 (D): CB 39.916 39.916 40.780 -0.864 RESID 58 (D): H 8.236 8.236 8.148 0.088 RESID 59 (G): N 108.338 108.338 109.529 -1.191 RESID 59 (G): CA 47.252 47.252 45.028 2.224 RESID 59 (G): H 7.574 7.574 8.220 -0.646 RESID 60 (N): N 118.885 118.885 117.164 1.721 RESID 60 (N): HA 4.628 4.628 4.886 -0.258 RESID 60 (N): CA 52.889 52.889 52.259 0.630 RESID 60 (N): CB 37.683 37.683 39.737 -2.054 RESID 60 (N): H 8.167 8.167 9.549 -1.382 RESID 61 (G): N 113.590 113.590 110.371 3.219 RESID 61 (G): CA 45.648 45.648 46.380 -0.732 RESID 61 (G): H 10.620 10.620 8.860 1.760 RESID 62 (T): N 108.235 108.235 114.760 -6.525 RESID 62 (T): HA 4.822 4.822 4.795 0.027 RESID 62 (T): CA 59.531 59.531 61.320 -1.789 RESID 62 (T): CB 72.479 72.479 71.588 0.891 RESID 62 (T): H 7.671 7.671 8.423 -0.752 RESID 63 (I): N 124.438 124.438 125.929 -1.491 RESID 63 (I): HA 5.357 5.357 4.665 0.692 RESID 63 (I): CA 58.123 58.123 60.099 -1.976 RESID 63 (I): CB 38.406 38.406 40.438 -2.032 RESID 63 (I): H 8.816 8.816 8.374 0.442 RESID 64 (D): N 128.393 128.393 127.812 0.581 RESID 64 (D): HA 5.455 5.455 4.810 0.645 RESID 64 (D): CA 51.924 51.924 52.103 -0.179 RESID 64 (D): CB 42.237 42.237 43.583 -1.346 RESID 64 (D): H 8.811 8.811 8.854 -0.043 RESID 65 (F): N 118.159 118.159 120.139 -1.980 RESID 65 (F): HA 3.993 3.993 4.634 -0.641 RESID 65 (F): CA 63.050 63.050 64.068 -1.018 RESID 65 (F): CB 35.932 35.932 36.782 -0.850 RESID 65 (F): H 8.926 8.926 8.993 -0.067 RESID 66 (P): HA 3.827 3.827 4.259 -0.432 RESID 66 (P): CA 66.950 66.950 66.395 0.555 RESID 66 (P): CB 30.758 30.758 31.159 -0.401 RESID 67 (E): N 117.916 117.916 118.426 -0.510 RESID 67 (E): HA 3.988 3.988 4.136 -0.148 RESID 67 (E): CA 59.100 59.100 59.534 -0.434 RESID 67 (E): CB 29.855 29.855 29.329 0.525 RESID 67 (E): H 8.267 8.267 8.352 -0.085 RESID 68 (F): N 123.365 123.365 122.074 1.291 RESID 68 (F): HA 3.632 3.632 4.146 -0.514 RESID 68 (F): CA 61.413 61.413 61.674 -0.261 RESID 68 (F): CB 40.628 40.628 39.218 1.410 RESID 68 (F): H 8.631 8.631 8.893 -0.262 RESID 69 (L): N 120.250 120.250 118.216 2.034 RESID 69 (L): HA 3.304 3.304 3.702 -0.398 RESID 69 (L): CA 57.940 57.940 57.849 0.091 RESID 69 (L): CB 41.342 41.342 41.630 -0.288 RESID 69 (L): H 9.006 9.006 8.943 0.063 RESID 70 (T): N 114.585 114.585 113.495 1.090 RESID 70 (T): HA 3.640 3.640 4.184 -0.544 RESID 70 (T): CA 66.819 66.819 65.004 1.815 RESID 70 (T): CB 68.615 68.615 68.958 -0.343 RESID 70 (T): H 7.671 7.671 7.511 0.160 RESID 71 (M): N 120.319 120.319 123.240 -2.921 RESID 71 (M): HA 3.825 3.825 4.095 -0.270 RESID 71 (M): CA 58.513 58.513 58.198 0.315 RESID 71 (M): CB 30.796 30.796 32.604 -1.808 RESID 71 (M): H 7.095 7.095 8.074 -0.979 RESID 72 (M): N 118.715 118.715 116.066 2.649 RESID 72 (M): HA 3.802 3.802 4.291 -0.489 RESID 72 (M): CA 56.247 56.247 54.005 2.242 RESID 72 (M): CB 30.368 30.368 31.281 -0.913 RESID 72 (M): H 8.004 8.004 7.473 0.531 RESID 73 (A): N 121.244 121.244 121.732 -0.488 RESID 73 (A): HA 4.028 4.028 4.368 -0.340 RESID 73 (A): CA 54.594 54.594 52.538 2.055 RESID 73 (A): CB 18.233 18.233 20.622 -2.389 RESID 73 (A): H 8.298 8.298 7.781 0.517 RESID 74 (R): N 116.638 116.638 122.287 -5.649 RESID 74 (R): HA 4.086 4.086 4.261 -0.175 RESID 74 (R): CA 58.442 58.442 55.741 2.701 RESID 74 (R): CB 30.239 30.239 28.614 1.625 RESID 74 (R): H 7.378 7.378 8.190 -0.812 RESID 75 (K): N 118.910 118.910 124.121 -5.211 RESID 75 (K): HA 4.208 4.208 4.500 -0.292 RESID 75 (K): CA 57.508 57.508 55.700 1.808 RESID 75 (K): CB 32.532 32.532 33.790 -1.258 RESID 75 (K): H 7.779 7.779 7.923 -0.144 RESID 76 (M): N 117.825 117.825 119.820 -1.995 RESID 76 (M): HA 4.353 4.353 4.465 -0.112 RESID 76 (M): CA 56.880 56.880 55.606 1.274 RESID 76 (M): CB 32.784 32.784 33.302 -0.518 RESID 76 (M): H 7.789 7.789 8.389 -0.600 RESID 77 (K): N 119.283 119.283 119.463 -0.180 RESID 77 (K): HA 4.355 4.355 4.391 -0.036 RESID 77 (K): CA 56.490 56.490 56.449 0.041 RESID 77 (K): CB 33.115 33.115 32.571 0.544 RESID 77 (K): H 7.711 7.711 8.472 -0.761 RESID 78 (D): N 121.107 121.107 119.774 1.333 RESID 78 (D): HA 4.695 4.695 4.737 -0.042 RESID 78 (D): CA 54.680 54.680 53.686 0.994 RESID 78 (D): CB 41.207 41.207 41.326 -0.119 RESID 78 (D): H 8.089 8.089 7.852 0.237 RESID 79 (T): N 112.761 112.761 115.868 -3.107 RESID 79 (T): HA 4.390 4.390 4.463 -0.073 RESID 79 (T): CA 61.469 61.469 62.065 -0.596 RESID 79 (T): CB 70.178 70.178 69.262 0.916 RESID 79 (T): H 7.935 7.935 8.191 -0.256 N HA C CA CB H RESID 3 (Q): -1.720 0.056 ----- -1.897 0.282 -0.143 RESID 4 (L): 1.347 0.360 ----- 0.214 3.570 -0.403 RESID 5 (T): -1.958 0.477 ----- -2.215 1.151 0.765 RESID 6 (E): 1.293 -0.125 ----- 2.865 -0.202 0.319 RESID 7 (E): 2.021 -0.276 ----- 2.832 -0.323 0.416 RESID 8 (Q): 0.856 -0.128 ----- 0.808 0.419 -0.503 RESID 9 (I): -0.010 0.060 ----- 1.629 0.271 0.777 RESID 10 (A): 1.122 0.136 ----- 0.315 -0.131 -0.208 RESID 11 (E): 1.068 0.057 ----- 0.960 -0.017 0.334 RESID 12 (F): 1.253 0.604 ----- 0.048 -0.793 0.923 RESID 13 (K): 4.839 -0.146 ----- 0.409 -0.176 0.898 RESID 14 (E): 1.681 0.061 ----- 0.593 0.126 0.136 RESID 15 (A): -0.011 0.262 ----- 0.583 0.449 0.718 RESID 16 (F): 6.291 -1.074 ----- 4.833 2.235 1.417 RESID 17 (S): -1.466 -0.494 ----- 1.411 -2.002 0.487 RESID 18 (L): -1.362 -0.295 ----- 0.098 -1.033 -1.072 RESID 19 (F): -6.259 -0.052 ----- -0.457 2.116 -0.690 RESID 20 (D): -0.838 -0.022 ----- -1.818 -3.006 -0.020 RESID 21 (K): 1.036 -0.487 ----- 2.354 -0.470 -0.762 RESID 22 (D): -5.225 -0.017 ----- -2.537 -2.315 -0.142 RESID 23 (G): 1.447 ----- ----- 2.122 ----- -0.959 RESID 24 (D): 0.120 0.162 ----- -0.346 0.302 0.832 RESID 25 (G): 3.947 ----- ----- 0.054 ----- 1.783 RESID 26 (T): 2.171 0.609 ----- 0.038 0.708 0.008 RESID 27 (I): 1.527 0.543 ----- -0.612 3.370 1.599 RESID 28 (T): -4.981 -0.253 ----- -0.162 1.311 -0.353 RESID 29 (T): -2.825 -0.165 ----- 0.069 -0.258 0.238 RESID 30 (K): -2.619 0.156 ----- -0.673 0.447 -0.665 RESID 31 (E): 2.621 0.027 ----- 1.053 0.421 -0.019 RESID 32 (L): -0.244 -0.235 ----- 1.159 0.130 0.579 RESID 33 (G): 1.093 ----- ----- 1.700 ----- 0.346 RESID 34 (T): 0.753 0.068 ----- 0.813 0.272 0.353 RESID 35 (V): 0.531 -0.185 ----- 1.269 -0.198 0.445 RESID 36 (M): -0.112 0.091 ----- -1.008 -1.373 1.108 RESID 37 (R): -0.257 0.726 ----- -0.918 -0.344 -0.092 RESID 38 (S): 4.714 0.100 ----- 0.375 -0.174 0.404 RESID 39 (L): -0.417 0.060 ----- -1.922 -1.067 -0.222 RESID 40 (G): 2.729 ----- ----- 0.314 ----- -0.353 RESID 41 (Q): -0.270 0.558 ----- -2.098 2.039 0.056 RESID 42 (N): -4.953 ----- ----- 0.064 -0.200 0.142 RESID 43 (P): ----- 0.175 ----- -0.181 -0.868 ----- RESID 44 (T): 1.504 0.248 ----- -0.008 0.547 -0.073 RESID 45 (E): -0.584 -0.028 ----- 0.525 -0.042 -0.188 RESID 46 (A): -1.787 -0.026 ----- 0.038 0.046 -0.017 RESID 47 (E): -0.014 -0.046 ----- 0.322 0.293 -0.010 RESID 48 (L): -1.446 -0.118 ----- -0.215 0.348 0.031 RESID 49 (Q): -0.353 -0.111 ----- -0.471 -0.384 0.001 RESID 50 (D): 0.407 -0.004 ----- 1.091 -0.386 0.170 RESID 51 (M): 1.140 -0.182 ----- 2.315 1.371 0.247 RESID 52 (I): 1.784 -0.080 ----- 2.076 -1.979 0.151 RESID 53 (N): -0.739 -0.091 ----- 1.044 -0.770 1.313 RESID 54 (E): -0.981 -0.238 ----- 1.379 0.766 -0.184 RESID 55 (V): -5.014 0.043 ----- -2.379 -1.294 -0.169 RESID 56 (D): -1.018 -0.165 ----- 0.024 -0.367 -0.358 RESID 57 (A): 2.521 0.154 ----- 0.362 0.771 0.195 RESID 58 (D): -2.876 0.209 ----- -1.272 -0.864 0.088 RESID 59 (G): -1.191 ----- ----- 2.224 ----- -0.646 RESID 60 (N): 1.721 -0.258 ----- 0.630 -2.054 -1.382 RESID 61 (G): 3.219 ----- ----- -0.732 ----- 1.760 RESID 62 (T): -6.525 0.027 ----- -1.789 0.891 -0.752 RESID 63 (I): -1.491 0.692 ----- -1.976 -2.032 0.442 RESID 64 (D): 0.581 0.645 ----- -0.179 -1.346 -0.043 RESID 65 (F): -1.980 -0.641 ----- -1.018 -0.850 -0.067 RESID 66 (P): ----- -0.432 ----- 0.555 -0.401 ----- RESID 67 (E): -0.510 -0.148 ----- -0.434 0.525 -0.085 RESID 68 (F): 1.291 -0.514 ----- -0.261 1.410 -0.262 RESID 69 (L): 2.034 -0.398 ----- 0.091 -0.288 0.063 RESID 70 (T): 1.090 -0.544 ----- 1.815 -0.343 0.160 RESID 71 (M): -2.921 -0.270 ----- 0.315 -1.808 -0.979 RESID 72 (M): 2.649 -0.489 ----- 2.242 -0.913 0.531 RESID 73 (A): -0.488 -0.340 ----- 2.055 -2.389 0.517 RESID 74 (R): -5.649 -0.175 ----- 2.701 1.625 -0.812 RESID 75 (K): -5.211 -0.292 ----- 1.808 -1.258 -0.144 RESID 76 (M): -1.995 -0.112 ----- 1.274 -0.518 -0.600 RESID 77 (K): -0.180 -0.036 ----- 0.041 0.544 -0.761 RESID 78 (D): 1.333 -0.042 ----- 0.994 -0.119 0.237 RESID 79 (T): -3.107 -0.073 ----- -0.596 0.916 -0.256 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 76 Average Difference: 0.255 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 83 Average Difference: 0.001 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 78 Average Difference: -0.356 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 72 Average Difference: 0.057 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 76 Average Difference: -0.080 +/- 0.638 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 120.327 -2.937 RESID 2 (D): HA 4.521 4.521 4.663 -0.142 RESID 2 (D): CA 55.014 55.014 54.743 0.271 RESID 2 (D): CB 40.955 40.955 40.582 0.373 RESID 2 (D): H 8.039 8.039 8.206 -0.167 RESID 3 (Q): N 118.072 118.072 123.931 -5.859 RESID 3 (Q): HA 4.357 4.357 4.350 0.007 RESID 3 (Q): CA 55.636 55.636 56.383 -0.747 RESID 3 (Q): CB 29.695 29.695 30.401 -0.707 RESID 3 (Q): H 7.949 7.949 8.124 -0.175 RESID 4 (L): N 121.793 121.793 123.064 -1.271 RESID 4 (L): HA 4.692 4.692 4.539 0.153 RESID 4 (L): CA 54.358 54.358 55.049 -0.691 RESID 4 (L): CB 43.712 43.712 41.642 2.070 RESID 4 (L): H 7.841 7.841 8.463 -0.622 RESID 5 (T): N 112.587 112.587 113.750 -1.163 RESID 5 (T): HA 4.772 4.772 4.110 0.662 RESID 5 (T): CA 60.388 60.388 62.331 -1.943 RESID 5 (T): CB 71.243 71.243 68.998 2.245 RESID 5 (T): H 8.625 8.625 7.760 0.865 RESID 6 (E): N 120.574 120.574 120.369 0.205 RESID 6 (E): HA 3.976 3.976 4.155 -0.179 RESID 6 (E): CA 60.180 60.180 57.120 3.061 RESID 6 (E): CB 29.285 29.285 29.372 -0.087 RESID 6 (E): H 8.995 8.995 8.732 0.263 RESID 7 (E): N 119.338 119.338 119.712 -0.374 RESID 7 (E): HA 4.063 4.063 4.335 -0.272 RESID 7 (E): CA 60.062 60.062 57.365 2.697 RESID 7 (E): CB 29.198 29.198 29.773 -0.575 RESID 7 (E): H 8.678 8.678 8.224 0.454 RESID 8 (Q): N 120.308 120.308 118.957 1.351 RESID 8 (Q): HA 3.874 3.874 3.955 -0.081 RESID 8 (Q): CA 58.626 58.626 57.471 1.155 RESID 8 (Q): CB 29.201 29.201 28.768 0.433 RESID 8 (Q): H 7.684 7.684 8.100 -0.416 RESID 9 (I): N 119.371 119.371 120.070 -0.699 RESID 9 (I): HA 3.675 3.675 3.539 0.136 RESID 9 (I): CA 66.241 66.241 64.481 1.760 RESID 9 (I): CB 37.702 37.702 37.245 0.457 RESID 9 (I): H 8.339 8.339 7.846 0.493 RESID 10 (A): N 121.339 121.339 121.494 -0.155 RESID 10 (A): HA 4.118 4.118 4.005 0.113 RESID 10 (A): CA 55.648 55.648 55.020 0.628 RESID 10 (A): CB 17.908 17.908 17.844 0.064 RESID 10 (A): H 8.048 8.048 8.147 -0.099 RESID 11 (E): N 119.886 119.886 117.634 2.252 RESID 11 (E): HA 4.187 4.187 4.203 -0.016 RESID 11 (E): CA 59.577 59.577 57.818 1.759 RESID 11 (E): CB 29.306 29.306 29.415 -0.109 RESID 11 (E): H 7.792 7.792 7.467 0.325 RESID 12 (F): N 119.957 119.957 119.161 0.796 RESID 12 (F): HA 5.011 5.011 4.465 0.546 RESID 12 (F): CA 59.173 59.173 58.553 0.620 RESID 12 (F): CB 37.617 37.617 38.573 -0.956 RESID 12 (F): H 8.527 8.527 7.444 1.083 RESID 13 (K): N 123.937 123.937 119.531 4.406 RESID 13 (K): HA 4.015 4.015 4.004 0.011 RESID 13 (K): CA 60.169 60.169 59.648 0.521 RESID 13 (K): CB 31.986 31.986 32.104 -0.118 RESID 13 (K): H 9.246 9.246 8.392 0.854 RESID 14 (E): N 120.885 120.885 118.902 1.983 RESID 14 (E): HA 4.130 4.130 4.140 -0.010 RESID 14 (E): CA 59.653 59.653 58.848 0.805 RESID 14 (E): CB 29.125 29.125 29.120 0.005 RESID 14 (E): H 7.956 7.956 7.833 0.122 RESID 15 (A): N 121.878 121.878 121.639 0.239 RESID 15 (A): HA 4.257 4.257 4.182 0.075 RESID 15 (A): CA 55.565 55.565 54.806 0.759 RESID 15 (A): CB 18.237 18.237 18.014 0.223 RESID 15 (A): H 8.129 8.129 7.446 0.683 RESID 16 (F): N 118.993 118.993 113.186 5.807 RESID 16 (F): HA 3.326 3.326 4.559 -1.233 RESID 16 (F): CA 62.270 62.270 57.629 4.641 RESID 16 (F): CB 39.695 39.695 37.995 1.700 RESID 16 (F): H 8.800 8.800 7.191 1.609 RESID 17 (S): N 113.609 113.609 114.253 -0.644 RESID 17 (S): HA 4.166 4.166 4.588 -0.422 RESID 17 (S): CA 61.564 61.564 60.516 1.048 RESID 17 (S): CB 63.457 63.457 64.838 -1.381 RESID 17 (S): H 8.062 8.062 7.250 0.812 RESID 18 (L): N 120.325 120.325 120.700 -0.375 RESID 18 (L): HA 4.005 4.005 4.284 -0.279 RESID 18 (L): CA 57.028 57.028 57.221 -0.193 RESID 18 (L): CB 41.523 41.523 42.386 -0.863 RESID 18 (L): H 7.452 7.452 8.372 -0.920 RESID 19 (F): N 113.738 113.738 120.291 -6.553 RESID 19 (F): HA 4.245 4.245 4.324 -0.079 RESID 19 (F): CA 59.530 59.530 59.976 -0.446 RESID 19 (F): CB 41.928 41.928 40.258 1.670 RESID 19 (F): H 7.187 7.187 7.633 -0.446 RESID 20 (D): N 116.566 116.566 117.456 -0.890 RESID 20 (D): HA 4.565 4.565 4.626 -0.061 RESID 20 (D): CA 52.488 52.488 53.985 -1.497 RESID 20 (D): CB 39.280 39.280 42.544 -3.264 RESID 20 (D): H 7.733 7.733 7.907 -0.174 RESID 21 (K): N 124.387 124.387 123.838 0.549 RESID 21 (K): HA 3.987 3.987 4.372 -0.385 RESID 21 (K): CA 58.353 58.353 56.795 1.558 RESID 21 (K): CB 32.514 32.514 32.960 -0.446 RESID 21 (K): H 7.668 7.668 8.514 -0.846 RESID 22 (D): N 114.142 114.142 118.067 -3.925 RESID 22 (D): HA 4.594 4.594 4.653 -0.059 RESID 22 (D): CA 52.934 52.934 54.817 -1.883 RESID 22 (D): CB 39.645 39.645 41.584 -1.939 RESID 22 (D): H 8.135 8.135 8.487 -0.352 RESID 23 (G): N 109.286 109.286 108.735 0.551 RESID 23 (G): CA 47.308 47.308 45.340 1.968 RESID 23 (G): H 7.683 7.683 8.784 -1.101 RESID 24 (D): N 120.949 120.949 121.810 -0.861 RESID 24 (D): HA 4.525 4.525 4.601 -0.076 RESID 24 (D): CA 53.891 53.891 54.503 -0.612 RESID 24 (D): CB 40.513 40.513 41.341 -0.828 RESID 24 (D): H 8.477 8.477 8.120 0.357 RESID 25 (G): N 112.905 112.905 110.270 2.635 RESID 25 (G): CA 45.496 45.496 45.993 -0.498 RESID 25 (G): H 10.567 10.567 9.013 1.554 RESID 26 (T): N 112.165 112.165 118.513 -6.348 RESID 26 (T): HA 5.421 5.421 4.188 1.233 RESID 26 (T): CA 59.692 59.692 63.610 -3.918 RESID 26 (T): CB 72.792 72.792 68.587 4.205 RESID 26 (T): H 8.238 8.238 7.711 0.527 RESID 27 (I): N 126.801 126.801 129.205 -2.404 RESID 27 (I): HA 4.846 4.846 4.156 0.690 RESID 27 (I): CA 61.302 61.302 62.703 -1.401 RESID 27 (I): CB 40.312 40.312 36.923 3.389 RESID 27 (I): H 9.970 9.970 8.120 1.850 RESID 28 (T): N 116.315 116.315 122.293 -5.978 RESID 28 (T): HA 4.921 4.921 4.933 -0.012 RESID 28 (T): CA 59.359 59.359 60.211 -0.852 RESID 28 (T): CB 72.614 72.614 72.180 0.434 RESID 28 (T): H 8.356 8.356 8.275 0.081 RESID 29 (T): N 113.124 113.124 117.325 -4.201 RESID 29 (T): HA 3.748 3.748 3.932 -0.184 RESID 29 (T): CA 66.445 66.445 66.492 -0.047 RESID 29 (T): CB 68.069 68.069 68.359 -0.290 RESID 29 (T): H 9.115 9.115 8.949 0.166 RESID 30 (K): N 120.485 120.485 123.082 -2.597 RESID 30 (K): HA 4.106 4.106 3.987 0.119 RESID 30 (K): CA 59.216 59.216 59.835 -0.619 RESID 30 (K): CB 32.546 32.546 32.094 0.452 RESID 30 (K): H 7.639 7.639 8.368 -0.729 RESID 31 (E): N 121.786 121.786 118.930 2.856 RESID 31 (E): HA 4.003 4.003 4.016 -0.013 RESID 31 (E): CA 59.642 59.642 58.399 1.243 RESID 31 (E): CB 29.605 29.605 29.177 0.428 RESID 31 (E): H 7.693 7.693 7.783 -0.090 RESID 32 (L): N 120.699 120.699 120.648 0.051 RESID 32 (L): HA 4.093 4.093 4.380 -0.286 RESID 32 (L): CA 58.340 58.340 57.885 0.455 RESID 32 (L): CB 42.173 42.173 41.991 0.182 RESID 32 (L): H 8.585 8.585 7.703 0.882 RESID 33 (G): N 106.061 106.061 104.840 1.221 RESID 33 (G): CA 48.681 48.681 47.438 1.243 RESID 33 (G): H 8.715 8.715 8.496 0.219 RESID 34 (T): N 118.195 118.195 115.860 2.335 RESID 34 (T): HA 3.929 3.929 3.912 0.017 RESID 34 (T): CA 66.961 66.961 65.463 1.498 RESID 34 (T): CB 68.764 68.764 68.513 0.251 RESID 34 (T): H 7.947 7.947 7.621 0.326 RESID 35 (V): N 122.412 122.412 121.364 1.048 RESID 35 (V): HA 3.609 3.609 3.786 -0.177 RESID 35 (V): CA 66.554 66.554 65.053 1.501 RESID 35 (V): CB 31.479 31.479 31.469 0.010 RESID 35 (V): H 7.760 7.760 7.298 0.462 RESID 36 (M): N 118.407 118.407 117.818 0.589 RESID 36 (M): HA 4.104 4.104 4.056 0.048 RESID 36 (M): CA 58.532 58.532 59.354 -0.822 RESID 36 (M): CB 30.782 30.782 32.058 -1.276 RESID 36 (M): H 8.583 8.583 7.501 1.082 RESID 37 (R): N 119.070 119.070 120.089 -1.019 RESID 37 (R): HA 4.789 4.789 4.010 0.779 RESID 37 (R): CA 59.141 59.141 59.735 -0.594 RESID 37 (R): CB 30.019 30.019 30.209 -0.190 RESID 37 (R): H 8.499 8.499 8.725 -0.226 RESID 38 (S): N 118.897 118.897 114.232 4.665 RESID 38 (S): HA 4.417 4.417 4.390 0.027 RESID 38 (S): CA 61.450 61.450 59.762 1.688 RESID 38 (S): CB 62.846 62.846 63.463 -0.617 RESID 38 (S): H 7.965 7.965 7.694 0.271 RESID 39 (L): N 120.765 120.765 122.196 -1.431 RESID 39 (L): HA 4.489 4.489 4.447 0.042 RESID 39 (L): CA 54.576 54.576 56.001 -1.425 RESID 39 (L): CB 41.963 41.963 43.370 -1.407 RESID 39 (L): H 7.387 7.387 7.518 -0.131 RESID 40 (G): N 107.022 107.022 105.667 1.355 RESID 40 (G): CA 45.637 45.637 45.320 0.317 RESID 40 (G): H 7.889 7.889 8.090 -0.201 RESID 41 (Q): N 118.231 118.231 117.977 0.254 RESID 41 (Q): HA 4.495 4.495 3.828 0.667 RESID 41 (Q): CA 54.440 54.440 56.108 -1.669 RESID 41 (Q): CB 30.703 30.703 28.678 2.025 RESID 41 (Q): H 7.747 7.747 7.801 -0.054 RESID 42 (N): N 116.416 116.416 122.655 -6.239 RESID 42 (N): CA 51.308 51.308 50.464 0.844 RESID 42 (N): CB 39.272 39.272 39.702 -0.430 RESID 42 (N): H 8.663 8.663 8.719 -0.056 RESID 43 (P): HA 4.742 4.742 4.585 0.157 RESID 43 (P): CA 62.393 62.393 62.580 -0.187 RESID 43 (P): CB 31.969 31.969 32.736 -0.767 RESID 44 (T): N 112.768 112.768 112.297 0.471 RESID 44 (T): HA 4.723 4.723 4.325 0.398 RESID 44 (T): CA 60.656 60.656 61.459 -0.803 RESID 44 (T): CB 71.220 71.220 70.225 0.994 RESID 44 (T): H 8.790 8.790 8.749 0.041 RESID 45 (E): N 120.454 120.454 121.488 -1.034 RESID 45 (E): HA 3.970 3.970 4.043 -0.073 RESID 45 (E): CA 60.178 60.178 59.930 0.248 RESID 45 (E): CB 29.056 29.056 28.944 0.112 RESID 45 (E): H 8.771 8.771 8.912 -0.141 RESID 46 (A): N 120.779 120.779 122.680 -1.901 RESID 46 (A): HA 4.105 4.105 4.115 -0.010 RESID 46 (A): CA 55.119 55.119 54.991 0.128 RESID 46 (A): CB 18.275 18.275 18.152 0.123 RESID 46 (A): H 8.187 8.187 8.185 0.002 RESID 47 (E): N 118.876 118.876 118.910 -0.034 RESID 47 (E): HA 3.988 3.988 4.017 -0.029 RESID 47 (E): CA 59.179 59.179 58.961 0.218 RESID 47 (E): CB 29.871 29.871 29.565 0.306 RESID 47 (E): H 7.628 7.628 7.690 -0.062 RESID 48 (L): N 119.668 119.668 120.332 -0.664 RESID 48 (L): HA 3.952 3.952 4.077 -0.125 RESID 48 (L): CA 57.831 57.831 57.706 0.125 RESID 48 (L): CB 42.435 42.435 42.048 0.387 RESID 48 (L): H 8.104 8.104 7.804 0.300 RESID 49 (Q): N 118.133 118.133 118.863 -0.730 RESID 49 (Q): HA 3.851 3.851 3.958 -0.107 RESID 49 (Q): CA 58.616 58.616 59.098 -0.482 RESID 49 (Q): CB 28.202 28.202 28.500 -0.298 RESID 49 (Q): H 8.168 8.168 8.091 0.077 RESID 50 (D): N 120.259 120.259 120.006 0.253 RESID 50 (D): HA 4.459 4.459 4.413 0.046 RESID 50 (D): CA 57.787 57.787 56.813 0.974 RESID 50 (D): CB 40.475 40.475 40.715 -0.240 RESID 50 (D): H 8.053 8.053 7.960 0.093 RESID 51 (M): N 119.290 119.290 117.683 1.607 RESID 51 (M): HA 4.095 4.095 4.235 -0.140 RESID 51 (M): CA 60.031 60.031 57.981 2.050 RESID 51 (M): CB 33.629 33.629 32.212 1.417 RESID 51 (M): H 7.948 7.948 7.486 0.462 RESID 52 (I): N 119.018 119.018 118.770 0.248 RESID 52 (I): HA 3.942 3.942 3.936 0.006 RESID 52 (I): CA 63.568 63.568 62.889 0.679 RESID 52 (I): CB 36.623 36.623 37.697 -1.073 RESID 52 (I): H 7.793 7.793 7.550 0.243 RESID 53 (N): N 118.406 118.406 117.146 1.260 RESID 53 (N): HA 4.427 4.427 4.564 -0.137 RESID 53 (N): CA 56.145 56.145 55.278 0.867 RESID 53 (N): CB 38.100 38.100 38.607 -0.507 RESID 53 (N): H 8.853 8.853 7.698 1.155 RESID 54 (E): N 116.393 116.393 118.875 -2.482 RESID 54 (E): HA 4.064 4.064 4.366 -0.302 RESID 54 (E): CA 59.025 59.025 57.095 1.930 RESID 54 (E): CB 30.347 30.347 30.028 0.319 RESID 54 (E): H 7.723 7.723 7.616 0.107 RESID 55 (V): N 112.052 112.052 118.436 -6.384 RESID 55 (V): HA 4.206 4.206 4.268 -0.062 RESID 55 (V): CA 60.952 60.952 61.691 -0.739 RESID 55 (V): CB 33.117 33.117 33.234 -0.117 RESID 55 (V): H 7.154 7.154 7.161 -0.007 RESID 56 (D): N 121.462 121.462 121.320 0.142 RESID 56 (D): HA 4.483 4.483 4.778 -0.295 RESID 56 (D): CA 53.871 53.871 53.754 0.117 RESID 56 (D): CB 40.414 40.414 41.896 -1.482 RESID 56 (D): H 7.652 7.652 7.704 -0.052 RESID 57 (A): N 131.294 131.294 127.556 3.738 RESID 57 (A): HA 4.216 4.216 4.090 0.126 RESID 57 (A): CA 54.533 54.533 54.261 0.272 RESID 57 (A): CB 19.810 19.810 19.073 0.737 RESID 57 (A): H 8.067 8.067 8.577 -0.510 RESID 58 (D): N 113.873 113.873 116.446 -2.573 RESID 58 (D): HA 4.652 4.652 4.472 0.180 RESID 58 (D): CA 52.885 52.885 53.828 -0.943 RESID 58 (D): CB 39.916 39.916 40.335 -0.419 RESID 58 (D): H 8.236 8.236 8.114 0.122 RESID 59 (G): N 108.338 108.338 109.546 -1.208 RESID 59 (G): CA 47.252 47.252 45.432 1.820 RESID 59 (G): H 7.574 7.574 7.756 -0.182 RESID 60 (N): N 118.885 118.885 118.585 0.300 RESID 60 (N): HA 4.628 4.628 4.788 -0.160 RESID 60 (N): CA 52.889 52.889 52.842 0.047 RESID 60 (N): CB 37.683 37.683 40.397 -2.714 RESID 60 (N): H 8.167 8.167 9.357 -1.190 RESID 61 (G): N 113.590 113.590 110.936 2.654 RESID 61 (G): CA 45.648 45.648 45.489 0.159 RESID 61 (G): H 10.620 10.620 9.055 1.565 RESID 62 (T): N 108.235 108.235 113.613 -5.378 RESID 62 (T): HA 4.822 4.822 5.078 -0.256 RESID 62 (T): CA 59.531 59.531 61.461 -1.930 RESID 62 (T): CB 72.479 72.479 72.383 0.096 RESID 62 (T): H 7.671 7.671 7.942 -0.271 RESID 63 (I): N 124.438 124.438 125.720 -1.282 RESID 63 (I): HA 5.357 5.357 4.816 0.541 RESID 63 (I): CA 58.123 58.123 60.502 -2.380 RESID 63 (I): CB 38.406 38.406 40.427 -2.021 RESID 63 (I): H 8.816 8.816 8.283 0.533 RESID 64 (D): N 128.393 128.393 128.045 0.348 RESID 64 (D): HA 5.455 5.455 4.824 0.631 RESID 64 (D): CA 51.924 51.924 53.119 -1.195 RESID 64 (D): CB 42.237 42.237 43.524 -1.287 RESID 64 (D): H 8.811 8.811 9.380 -0.569 RESID 65 (F): N 118.159 118.159 119.728 -1.569 RESID 65 (F): HA 3.993 3.993 4.449 -0.457 RESID 65 (F): CA 63.050 63.050 62.503 0.547 RESID 65 (F): CB 35.932 35.932 36.101 -0.169 RESID 65 (F): H 8.926 8.926 8.980 -0.054 RESID 66 (P): HA 3.827 3.827 4.313 -0.486 RESID 66 (P): CA 66.950 66.950 66.030 0.920 RESID 66 (P): CB 30.758 30.758 31.241 -0.483 RESID 67 (E): N 117.916 117.916 118.183 -0.267 RESID 67 (E): HA 3.988 3.988 4.133 -0.145 RESID 67 (E): CA 59.100 59.100 59.260 -0.160 RESID 67 (E): CB 29.855 29.855 29.299 0.556 RESID 67 (E): H 8.267 8.267 8.316 -0.049 RESID 68 (F): N 123.365 123.365 121.036 2.329 RESID 68 (F): HA 3.632 3.632 4.089 -0.457 RESID 68 (F): CA 61.413 61.413 61.166 0.247 RESID 68 (F): CB 40.628 40.628 39.026 1.602 RESID 68 (F): H 8.631 8.631 8.340 0.291 RESID 69 (L): N 120.250 120.250 117.739 2.511 RESID 69 (L): HA 3.304 3.304 4.063 -0.759 RESID 69 (L): CA 57.940 57.940 57.539 0.401 RESID 69 (L): CB 41.342 41.342 41.771 -0.429 RESID 69 (L): H 9.006 9.006 7.851 1.155 RESID 70 (T): N 114.585 114.585 112.653 1.932 RESID 70 (T): HA 3.640 3.640 4.363 -0.723 RESID 70 (T): CA 66.819 66.819 64.294 2.525 RESID 70 (T): CB 68.615 68.615 69.541 -0.926 RESID 70 (T): H 7.671 7.671 7.775 -0.104 RESID 71 (M): N 120.319 120.319 123.737 -3.418 RESID 71 (M): HA 3.825 3.825 4.022 -0.197 RESID 71 (M): CA 58.513 58.513 58.196 0.317 RESID 71 (M): CB 30.796 30.796 32.364 -1.568 RESID 71 (M): H 7.095 7.095 7.987 -0.892 RESID 72 (M): N 118.715 118.715 114.692 4.023 RESID 72 (M): HA 3.802 3.802 4.324 -0.522 RESID 72 (M): CA 56.247 56.247 54.318 1.929 RESID 72 (M): CB 30.368 30.368 31.872 -1.504 RESID 72 (M): H 8.004 8.004 7.063 0.941 RESID 73 (A): N 121.244 121.244 121.100 0.144 RESID 73 (A): HA 4.028 4.028 4.536 -0.508 RESID 73 (A): CA 54.594 54.594 52.181 2.413 RESID 73 (A): CB 18.233 18.233 20.834 -2.601 RESID 73 (A): H 8.298 8.298 7.547 0.751 RESID 74 (R): N 116.638 116.638 121.648 -5.010 RESID 74 (R): HA 4.086 4.086 4.436 -0.350 RESID 74 (R): CA 58.442 58.442 55.255 3.187 RESID 74 (R): CB 30.239 30.239 28.823 1.416 RESID 74 (R): H 7.378 7.378 7.838 -0.460 RESID 75 (K): N 118.910 118.910 123.048 -4.138 RESID 75 (K): HA 4.208 4.208 4.553 -0.345 RESID 75 (K): CA 57.508 57.508 54.959 2.549 RESID 75 (K): CB 32.532 32.532 33.452 -0.920 RESID 75 (K): H 7.779 7.779 7.813 -0.034 RESID 76 (M): N 117.825 117.825 119.216 -1.391 RESID 76 (M): HA 4.353 4.353 4.522 -0.169 RESID 76 (M): CA 56.880 56.880 55.691 1.189 RESID 76 (M): CB 32.784 32.784 33.424 -0.640 RESID 76 (M): H 7.789 7.789 8.336 -0.547 RESID 77 (K): N 119.283 119.283 119.365 -0.082 RESID 77 (K): HA 4.355 4.355 4.402 -0.047 RESID 77 (K): CA 56.490 56.490 56.369 0.121 RESID 77 (K): CB 33.115 33.115 32.935 0.180 RESID 77 (K): H 7.711 7.711 8.466 -0.755 RESID 78 (D): N 121.107 121.107 120.991 0.116 RESID 78 (D): HA 4.695 4.695 4.609 0.086 RESID 78 (D): CA 54.680 54.680 54.406 0.274 RESID 78 (D): CB 41.207 41.207 41.403 -0.196 RESID 78 (D): H 8.089 8.089 8.009 0.080 RESID 79 (T): N 112.761 112.761 117.517 -4.756 RESID 79 (T): HA 4.390 4.390 4.276 0.114 RESID 79 (T): CA 61.469 61.469 62.696 -1.227 RESID 79 (T): CB 70.178 70.178 69.068 1.110 RESID 79 (T): H 7.935 7.935 8.262 -0.327 N HA C CA CB H RESID 3 (Q): -5.859 0.007 ----- -0.747 -0.707 -0.175 RESID 4 (L): -1.271 0.153 ----- -0.691 2.070 -0.622 RESID 5 (T): -1.163 0.662 ----- -1.943 2.245 0.865 RESID 6 (E): 0.205 -0.179 ----- 3.061 -0.087 0.263 RESID 7 (E): -0.374 -0.272 ----- 2.697 -0.575 0.454 RESID 8 (Q): 1.351 -0.081 ----- 1.155 0.433 -0.416 RESID 9 (I): -0.699 0.136 ----- 1.760 0.457 0.493 RESID 10 (A): -0.155 0.113 ----- 0.628 0.064 -0.099 RESID 11 (E): 2.252 -0.016 ----- 1.759 -0.109 0.325 RESID 12 (F): 0.796 0.546 ----- 0.620 -0.956 1.083 RESID 13 (K): 4.406 0.011 ----- 0.521 -0.118 0.854 RESID 14 (E): 1.983 -0.010 ----- 0.805 0.005 0.122 RESID 15 (A): 0.239 0.075 ----- 0.759 0.223 0.683 RESID 16 (F): 5.807 -1.233 ----- 4.641 1.700 1.609 RESID 17 (S): -0.644 -0.422 ----- 1.048 -1.381 0.812 RESID 18 (L): -0.375 -0.279 ----- -0.193 -0.863 -0.920 RESID 19 (F): -6.553 -0.079 ----- -0.446 1.670 -0.446 RESID 20 (D): -0.890 -0.061 ----- -1.497 -3.264 -0.174 RESID 21 (K): 0.549 -0.385 ----- 1.558 -0.446 -0.846 RESID 22 (D): -3.925 -0.059 ----- -1.883 -1.939 -0.352 RESID 23 (G): 0.551 ----- ----- 1.968 ----- -1.101 RESID 24 (D): -0.861 -0.076 ----- -0.612 -0.828 0.357 RESID 25 (G): 2.635 ----- ----- -0.498 ----- 1.554 RESID 26 (T): -6.348 1.233 ----- -3.918 4.205 0.527 RESID 27 (I): -2.404 0.690 ----- -1.401 3.389 1.850 RESID 28 (T): -5.978 -0.012 ----- -0.852 0.434 0.081 RESID 29 (T): -4.201 -0.184 ----- -0.047 -0.290 0.166 RESID 30 (K): -2.597 0.119 ----- -0.619 0.452 -0.729 RESID 31 (E): 2.856 -0.013 ----- 1.243 0.428 -0.090 RESID 32 (L): 0.051 -0.286 ----- 0.455 0.182 0.882 RESID 33 (G): 1.221 ----- ----- 1.243 ----- 0.219 RESID 34 (T): 2.335 0.017 ----- 1.498 0.251 0.326 RESID 35 (V): 1.048 -0.177 ----- 1.501 0.010 0.462 RESID 36 (M): 0.589 0.048 ----- -0.822 -1.276 1.082 RESID 37 (R): -1.019 0.779 ----- -0.594 -0.190 -0.226 RESID 38 (S): 4.665 0.027 ----- 1.688 -0.617 0.271 RESID 39 (L): -1.431 0.042 ----- -1.425 -1.407 -0.131 RESID 40 (G): 1.355 ----- ----- 0.317 ----- -0.201 RESID 41 (Q): 0.254 0.667 ----- -1.669 2.025 -0.054 RESID 42 (N): -6.239 ----- ----- 0.844 -0.430 -0.056 RESID 43 (P): ----- 0.157 ----- -0.187 -0.767 ----- RESID 44 (T): 0.471 0.398 ----- -0.803 0.994 0.041 RESID 45 (E): -1.034 -0.073 ----- 0.248 0.112 -0.141 RESID 46 (A): -1.901 -0.010 ----- 0.128 0.123 0.002 RESID 47 (E): -0.034 -0.029 ----- 0.218 0.306 -0.062 RESID 48 (L): -0.664 -0.125 ----- 0.125 0.387 0.300 RESID 49 (Q): -0.730 -0.107 ----- -0.482 -0.298 0.077 RESID 50 (D): 0.253 0.046 ----- 0.974 -0.240 0.093 RESID 51 (M): 1.607 -0.140 ----- 2.050 1.417 0.462 RESID 52 (I): 0.248 0.006 ----- 0.679 -1.073 0.243 RESID 53 (N): 1.260 -0.137 ----- 0.867 -0.507 1.155 RESID 54 (E): -2.482 -0.302 ----- 1.930 0.319 0.107 RESID 55 (V): -6.384 -0.062 ----- -0.739 -0.117 -0.007 RESID 56 (D): 0.142 -0.295 ----- 0.117 -1.482 -0.052 RESID 57 (A): 3.738 0.126 ----- 0.272 0.737 -0.510 RESID 58 (D): -2.573 0.180 ----- -0.943 -0.419 0.122 RESID 59 (G): -1.208 ----- ----- 1.820 ----- -0.182 RESID 60 (N): 0.300 -0.160 ----- 0.047 -2.714 -1.190 RESID 61 (G): 2.654 ----- ----- 0.159 ----- 1.565 RESID 62 (T): -5.378 -0.256 ----- -1.930 0.096 -0.271 RESID 63 (I): -1.282 0.541 ----- -2.380 -2.021 0.533 RESID 64 (D): 0.348 0.631 ----- -1.195 -1.287 -0.569 RESID 65 (F): -1.569 -0.457 ----- 0.547 -0.169 -0.054 RESID 66 (P): ----- -0.486 ----- 0.920 -0.483 ----- RESID 67 (E): -0.267 -0.145 ----- -0.160 0.556 -0.049 RESID 68 (F): 2.329 -0.457 ----- 0.247 1.602 0.291 RESID 69 (L): 2.511 -0.759 ----- 0.401 -0.429 1.155 RESID 70 (T): 1.932 -0.723 ----- 2.525 -0.926 -0.104 RESID 71 (M): -3.418 -0.197 ----- 0.317 -1.568 -0.892 RESID 72 (M): 4.023 -0.522 ----- 1.929 -1.504 0.941 RESID 73 (A): 0.144 -0.508 ----- 2.413 -2.601 0.751 RESID 74 (R): -5.010 -0.350 ----- 3.187 1.416 -0.460 RESID 75 (K): -4.138 -0.345 ----- 2.549 -0.920 -0.034 RESID 76 (M): -1.391 -0.169 ----- 1.189 -0.640 -0.547 RESID 77 (K): -0.082 -0.047 ----- 0.121 0.180 -0.755 RESID 78 (D): 0.116 0.086 ----- 0.274 -0.196 0.080 RESID 79 (T): -4.756 0.114 ----- -1.227 1.110 -0.327 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 76 Average Difference: 0.566 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 83 Average Difference: 0.008 +/- 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: 1.461 ppm Count: 78 Average Difference: -0.364 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 72 Average Difference: 0.082 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 76 Average Difference: -0.135 +/- 0.634 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 119.588 -2.198 RESID 2 (D): HA 4.521 4.521 4.707 -0.186 RESID 2 (D): CA 55.014 55.014 54.556 0.458 RESID 2 (D): CB 40.955 40.955 40.333 0.622 RESID 2 (D): H 8.039 8.039 8.271 -0.232 RESID 3 (Q): N 118.072 118.072 123.596 -5.524 RESID 3 (Q): HA 4.357 4.357 4.489 -0.132 RESID 3 (Q): CA 55.636 55.636 56.307 -0.671 RESID 3 (Q): CB 29.695 29.695 29.989 -0.294 RESID 3 (Q): H 7.949 7.949 8.172 -0.223 RESID 4 (L): N 121.793 121.793 122.230 -0.437 RESID 4 (L): HA 4.692 4.692 4.579 0.113 RESID 4 (L): CA 54.358 54.358 54.466 -0.108 RESID 4 (L): CB 43.712 43.712 41.568 2.144 RESID 4 (L): H 7.841 7.841 8.460 -0.619 RESID 5 (T): N 112.587 112.587 116.741 -4.154 RESID 5 (T): HA 4.772 4.772 4.281 0.491 RESID 5 (T): CA 60.388 60.388 62.960 -2.572 RESID 5 (T): CB 71.243 71.243 69.377 1.866 RESID 5 (T): H 8.625 8.625 7.797 0.828 RESID 6 (E): N 120.574 120.574 120.168 0.406 RESID 6 (E): HA 3.976 3.976 4.200 -0.224 RESID 6 (E): CA 60.180 60.180 57.197 2.983 RESID 6 (E): CB 29.285 29.285 29.370 -0.085 RESID 6 (E): H 8.995 8.995 8.759 0.236 RESID 7 (E): N 119.338 119.338 120.130 -0.792 RESID 7 (E): HA 4.063 4.063 4.361 -0.298 RESID 7 (E): CA 60.062 60.062 57.114 2.948 RESID 7 (E): CB 29.198 29.198 29.595 -0.397 RESID 7 (E): H 8.678 8.678 8.177 0.501 RESID 8 (Q): N 120.308 120.308 119.453 0.855 RESID 8 (Q): HA 3.874 3.874 4.045 -0.171 RESID 8 (Q): CA 58.626 58.626 57.898 0.728 RESID 8 (Q): CB 29.201 29.201 28.854 0.347 RESID 8 (Q): H 7.684 7.684 8.225 -0.541 RESID 9 (I): N 119.371 119.371 119.585 -0.214 RESID 9 (I): HA 3.675 3.675 3.846 -0.171 RESID 9 (I): CA 66.241 66.241 64.326 1.915 RESID 9 (I): CB 37.702 37.702 37.455 0.247 RESID 9 (I): H 8.339 8.339 7.646 0.693 RESID 10 (A): N 121.339 121.339 119.710 1.629 RESID 10 (A): HA 4.118 4.118 4.043 0.075 RESID 10 (A): CA 55.648 55.648 54.648 1.000 RESID 10 (A): CB 17.908 17.908 18.266 -0.358 RESID 10 (A): H 8.048 8.048 8.134 -0.086 RESID 11 (E): N 119.886 119.886 116.726 3.160 RESID 11 (E): HA 4.187 4.187 4.235 -0.048 RESID 11 (E): CA 59.577 59.577 57.540 2.037 RESID 11 (E): CB 29.306 29.306 29.945 -0.639 RESID 11 (E): H 7.792 7.792 7.611 0.181 RESID 12 (F): N 119.957 119.957 118.520 1.437 RESID 12 (F): HA 5.011 5.011 4.523 0.488 RESID 12 (F): CA 59.173 59.173 59.278 -0.105 RESID 12 (F): CB 37.617 37.617 38.964 -1.347 RESID 12 (F): H 8.527 8.527 7.340 1.187 RESID 13 (K): N 123.937 123.937 119.348 4.589 RESID 13 (K): HA 4.015 4.015 4.352 -0.337 RESID 13 (K): CA 60.169 60.169 59.567 0.602 RESID 13 (K): CB 31.986 31.986 32.157 -0.171 RESID 13 (K): H 9.246 9.246 7.996 1.250 RESID 14 (E): N 120.885 120.885 119.609 1.276 RESID 14 (E): HA 4.130 4.130 4.157 -0.027 RESID 14 (E): CA 59.653 59.653 58.625 1.028 RESID 14 (E): CB 29.125 29.125 28.911 0.214 RESID 14 (E): H 7.956 7.956 7.708 0.248 RESID 15 (A): N 121.878 121.878 121.526 0.352 RESID 15 (A): HA 4.257 4.257 4.027 0.230 RESID 15 (A): CA 55.565 55.565 54.685 0.880 RESID 15 (A): CB 18.237 18.237 17.813 0.424 RESID 15 (A): H 8.129 8.129 7.304 0.825 RESID 16 (F): N 118.993 118.993 111.682 7.311 RESID 16 (F): HA 3.326 3.326 4.398 -1.072 RESID 16 (F): CA 62.270 62.270 58.839 3.431 RESID 16 (F): CB 39.695 39.695 38.048 1.647 RESID 16 (F): H 8.800 8.800 7.664 1.136 RESID 17 (S): N 113.609 113.609 114.068 -0.459 RESID 17 (S): HA 4.166 4.166 4.570 -0.404 RESID 17 (S): CA 61.564 61.564 60.705 0.859 RESID 17 (S): CB 63.457 63.457 65.343 -1.886 RESID 17 (S): H 8.062 8.062 7.471 0.591 RESID 18 (L): N 120.325 120.325 119.963 0.362 RESID 18 (L): HA 4.005 4.005 4.451 -0.446 RESID 18 (L): CA 57.028 57.028 56.621 0.407 RESID 18 (L): CB 41.523 41.523 42.536 -1.014 RESID 18 (L): H 7.452 7.452 8.301 -0.849 RESID 19 (F): N 113.738 113.738 120.947 -7.209 RESID 19 (F): HA 4.245 4.245 4.194 0.051 RESID 19 (F): CA 59.530 59.530 60.656 -1.126 RESID 19 (F): CB 41.928 41.928 39.808 2.120 RESID 19 (F): H 7.187 7.187 7.709 -0.522 RESID 20 (D): N 116.566 116.566 116.895 -0.329 RESID 20 (D): HA 4.565 4.565 4.608 -0.043 RESID 20 (D): CA 52.488 52.488 54.105 -1.617 RESID 20 (D): CB 39.280 39.280 42.775 -3.495 RESID 20 (D): H 7.733 7.733 7.575 0.158 RESID 21 (K): N 124.387 124.387 123.471 0.916 RESID 21 (K): HA 3.987 3.987 4.527 -0.540 RESID 21 (K): CA 58.353 58.353 55.270 3.083 RESID 21 (K): CB 32.514 32.514 31.870 0.644 RESID 21 (K): H 7.668 7.668 8.439 -0.771 RESID 22 (D): N 114.142 114.142 117.982 -3.840 RESID 22 (D): HA 4.594 4.594 4.741 -0.147 RESID 22 (D): CA 52.934 52.934 54.494 -1.560 RESID 22 (D): CB 39.645 39.645 44.065 -4.420 RESID 22 (D): H 8.135 8.135 8.082 0.053 RESID 23 (G): N 109.286 109.286 109.736 -0.450 RESID 23 (G): CA 47.308 47.308 45.494 1.814 RESID 23 (G): H 7.683 7.683 9.008 -1.325 RESID 24 (D): N 120.949 120.949 119.833 1.116 RESID 24 (D): HA 4.525 4.525 4.740 -0.215 RESID 24 (D): CA 53.891 53.891 52.918 0.973 RESID 24 (D): CB 40.513 40.513 41.192 -0.679 RESID 24 (D): H 8.477 8.477 8.307 0.170 RESID 25 (G): N 112.905 112.905 109.633 3.272 RESID 25 (G): CA 45.496 45.496 45.796 -0.300 RESID 25 (G): H 10.567 10.567 8.300 2.267 RESID 26 (T): N 112.165 112.165 112.132 0.033 RESID 26 (T): HA 5.421 5.421 5.178 0.243 RESID 26 (T): CA 59.692 59.692 60.100 -0.408 RESID 26 (T): CB 72.792 72.792 71.651 1.141 RESID 26 (T): H 8.238 8.238 8.637 -0.399 RESID 27 (I): N 126.801 126.801 126.196 0.605 RESID 27 (I): HA 4.846 4.846 4.362 0.484 RESID 27 (I): CA 61.302 61.302 62.017 -0.715 RESID 27 (I): CB 40.312 40.312 36.878 3.434 RESID 27 (I): H 9.970 9.970 8.949 1.021 RESID 28 (T): N 116.315 116.315 121.647 -5.332 RESID 28 (T): HA 4.921 4.921 5.278 -0.357 RESID 28 (T): CA 59.359 59.359 59.819 -0.460 RESID 28 (T): CB 72.614 72.614 72.043 0.571 RESID 28 (T): H 8.356 8.356 8.537 -0.181 RESID 29 (T): N 113.124 113.124 116.812 -3.688 RESID 29 (T): HA 3.748 3.748 3.910 -0.162 RESID 29 (T): CA 66.445 66.445 66.716 -0.271 RESID 29 (T): CB 68.069 68.069 68.391 -0.322 RESID 29 (T): H 9.115 9.115 8.912 0.203 RESID 30 (K): N 120.485 120.485 122.966 -2.481 RESID 30 (K): HA 4.106 4.106 4.002 0.104 RESID 30 (K): CA 59.216 59.216 59.821 -0.605 RESID 30 (K): CB 32.546 32.546 32.057 0.489 RESID 30 (K): H 7.639 7.639 8.369 -0.730 RESID 31 (E): N 121.786 121.786 118.594 3.192 RESID 31 (E): HA 4.003 4.003 3.990 0.013 RESID 31 (E): CA 59.642 59.642 58.555 1.087 RESID 31 (E): CB 29.605 29.605 29.305 0.300 RESID 31 (E): H 7.693 7.693 7.815 -0.122 RESID 32 (L): N 120.699 120.699 120.915 -0.216 RESID 32 (L): HA 4.093 4.093 4.376 -0.283 RESID 32 (L): CA 58.340 58.340 57.253 1.087 RESID 32 (L): CB 42.173 42.173 42.218 -0.044 RESID 32 (L): H 8.585 8.585 7.634 0.951 RESID 33 (G): N 106.061 106.061 105.263 0.798 RESID 33 (G): CA 48.681 48.681 47.480 1.202 RESID 33 (G): H 8.715 8.715 8.656 0.059 RESID 34 (T): N 118.195 118.195 115.415 2.780 RESID 34 (T): HA 3.929 3.929 3.937 -0.008 RESID 34 (T): CA 66.961 66.961 65.351 1.610 RESID 34 (T): CB 68.764 68.764 68.532 0.232 RESID 34 (T): H 7.947 7.947 7.696 0.251 RESID 35 (V): N 122.412 122.412 121.682 0.730 RESID 35 (V): HA 3.609 3.609 3.752 -0.143 RESID 35 (V): CA 66.554 66.554 65.376 1.178 RESID 35 (V): CB 31.479 31.479 31.446 0.033 RESID 35 (V): H 7.760 7.760 7.277 0.483 RESID 36 (M): N 118.407 118.407 118.246 0.161 RESID 36 (M): HA 4.104 4.104 4.017 0.087 RESID 36 (M): CA 58.532 58.532 59.526 -0.994 RESID 36 (M): CB 30.782 30.782 32.119 -1.337 RESID 36 (M): H 8.583 8.583 7.507 1.076 RESID 37 (R): N 119.070 119.070 119.714 -0.644 RESID 37 (R): HA 4.789 4.789 3.956 0.833 RESID 37 (R): CA 59.141 59.141 59.864 -0.723 RESID 37 (R): CB 30.019 30.019 30.277 -0.258 RESID 37 (R): H 8.499 8.499 8.685 -0.186 RESID 38 (S): N 118.897 118.897 113.681 5.216 RESID 38 (S): HA 4.417 4.417 4.360 0.057 RESID 38 (S): CA 61.450 61.450 60.181 1.269 RESID 38 (S): CB 62.846 62.846 63.131 -0.285 RESID 38 (S): H 7.965 7.965 7.692 0.273 RESID 39 (L): N 120.765 120.765 121.849 -1.084 RESID 39 (L): HA 4.489 4.489 4.275 0.214 RESID 39 (L): CA 54.576 54.576 55.848 -1.272 RESID 39 (L): CB 41.963 41.963 43.256 -1.293 RESID 39 (L): H 7.387 7.387 7.648 -0.261 RESID 40 (G): N 107.022 107.022 104.915 2.107 RESID 40 (G): CA 45.637 45.637 45.386 0.251 RESID 40 (G): H 7.889 7.889 8.141 -0.252 RESID 41 (Q): N 118.231 118.231 117.628 0.603 RESID 41 (Q): HA 4.495 4.495 3.857 0.638 RESID 41 (Q): CA 54.440 54.440 56.239 -1.800 RESID 41 (Q): CB 30.703 30.703 28.728 1.975 RESID 41 (Q): H 7.747 7.747 7.787 -0.040 RESID 42 (N): N 116.416 116.416 121.727 -5.311 RESID 42 (N): CA 51.308 51.308 50.407 0.901 RESID 42 (N): CB 39.272 39.272 39.754 -0.482 RESID 42 (N): H 8.663 8.663 8.701 -0.038 RESID 43 (P): HA 4.742 4.742 4.537 0.204 RESID 43 (P): CA 62.393 62.393 62.590 -0.197 RESID 43 (P): CB 31.969 31.969 32.785 -0.816 RESID 44 (T): N 112.768 112.768 111.805 0.963 RESID 44 (T): HA 4.723 4.723 4.331 0.392 RESID 44 (T): CA 60.656 60.656 61.283 -0.627 RESID 44 (T): CB 71.220 71.220 70.332 0.888 RESID 44 (T): H 8.790 8.790 8.558 0.232 RESID 45 (E): N 120.454 120.454 121.945 -1.491 RESID 45 (E): HA 3.970 3.970 4.030 -0.060 RESID 45 (E): CA 60.178 60.178 60.276 -0.098 RESID 45 (E): CB 29.056 29.056 28.569 0.487 RESID 45 (E): H 8.771 8.771 8.944 -0.173 RESID 46 (A): N 120.779 120.779 122.023 -1.244 RESID 46 (A): HA 4.105 4.105 4.110 -0.005 RESID 46 (A): CA 55.119 55.119 55.037 0.082 RESID 46 (A): CB 18.275 18.275 18.142 0.133 RESID 46 (A): H 8.187 8.187 8.263 -0.076 RESID 47 (E): N 118.876 118.876 118.786 0.090 RESID 47 (E): HA 3.988 3.988 4.027 -0.039 RESID 47 (E): CA 59.179 59.179 58.842 0.337 RESID 47 (E): CB 29.871 29.871 29.589 0.282 RESID 47 (E): H 7.628 7.628 7.644 -0.016 RESID 48 (L): N 119.668 119.668 120.655 -0.987 RESID 48 (L): HA 3.952 3.952 4.114 -0.162 RESID 48 (L): CA 57.831 57.831 57.617 0.214 RESID 48 (L): CB 42.435 42.435 42.137 0.298 RESID 48 (L): H 8.104 8.104 8.011 0.093 RESID 49 (Q): N 118.133 118.133 119.021 -0.888 RESID 49 (Q): HA 3.851 3.851 3.967 -0.116 RESID 49 (Q): CA 58.616 58.616 59.156 -0.540 RESID 49 (Q): CB 28.202 28.202 28.535 -0.333 RESID 49 (Q): H 8.168 8.168 8.257 -0.089 RESID 50 (D): N 120.259 120.259 120.388 -0.129 RESID 50 (D): HA 4.459 4.459 4.365 0.094 RESID 50 (D): CA 57.787 57.787 57.100 0.687 RESID 50 (D): CB 40.475 40.475 40.761 -0.286 RESID 50 (D): H 8.053 8.053 8.038 0.015 RESID 51 (M): N 119.290 119.290 117.777 1.513 RESID 51 (M): HA 4.095 4.095 4.242 -0.147 RESID 51 (M): CA 60.031 60.031 58.022 2.010 RESID 51 (M): CB 33.629 33.629 32.088 1.541 RESID 51 (M): H 7.948 7.948 7.423 0.525 RESID 52 (I): N 119.018 119.018 118.696 0.322 RESID 52 (I): HA 3.942 3.942 3.911 0.031 RESID 52 (I): CA 63.568 63.568 62.175 1.393 RESID 52 (I): CB 36.623 36.623 38.032 -1.409 RESID 52 (I): H 7.793 7.793 7.613 0.180 RESID 53 (N): N 118.406 118.406 117.809 0.597 RESID 53 (N): HA 4.427 4.427 4.498 -0.071 RESID 53 (N): CA 56.145 56.145 55.310 0.835 RESID 53 (N): CB 38.100 38.100 39.010 -0.910 RESID 53 (N): H 8.853 8.853 7.693 1.160 RESID 54 (E): N 116.393 116.393 116.959 -0.566 RESID 54 (E): HA 4.064 4.064 4.384 -0.320 RESID 54 (E): CA 59.025 59.025 57.253 1.772 RESID 54 (E): CB 30.347 30.347 29.828 0.519 RESID 54 (E): H 7.723 7.723 7.628 0.096 RESID 55 (V): N 112.052 112.052 117.789 -5.737 RESID 55 (V): HA 4.206 4.206 4.163 0.043 RESID 55 (V): CA 60.952 60.952 62.283 -1.331 RESID 55 (V): CB 33.117 33.117 34.553 -1.436 RESID 55 (V): H 7.154 7.154 7.266 -0.112 RESID 56 (D): N 121.462 121.462 121.369 0.093 RESID 56 (D): HA 4.483 4.483 4.849 -0.366 RESID 56 (D): CA 53.871 53.871 52.793 1.078 RESID 56 (D): CB 40.414 40.414 41.480 -1.066 RESID 56 (D): H 7.652 7.652 7.685 -0.033 RESID 57 (A): N 131.294 131.294 128.434 2.860 RESID 57 (A): HA 4.216 4.216 4.111 0.105 RESID 57 (A): CA 54.533 54.533 54.010 0.524 RESID 57 (A): CB 19.810 19.810 19.062 0.748 RESID 57 (A): H 8.067 8.067 8.594 -0.527 RESID 58 (D): N 113.873 113.873 117.978 -4.105 RESID 58 (D): HA 4.652 4.652 4.497 0.155 RESID 58 (D): CA 52.885 52.885 54.211 -1.326 RESID 58 (D): CB 39.916 39.916 40.640 -0.724 RESID 58 (D): H 8.236 8.236 8.272 -0.036 RESID 59 (G): N 108.338 108.338 108.998 -0.660 RESID 59 (G): CA 47.252 47.252 45.265 1.987 RESID 59 (G): H 7.574 7.574 7.834 -0.260 RESID 60 (N): N 118.885 118.885 119.224 -0.339 RESID 60 (N): HA 4.628 4.628 4.789 -0.161 RESID 60 (N): CA 52.889 52.889 53.011 -0.122 RESID 60 (N): CB 37.683 37.683 40.151 -2.468 RESID 60 (N): H 8.167 8.167 9.132 -0.965 RESID 61 (G): N 113.590 113.590 110.178 3.412 RESID 61 (G): CA 45.648 45.648 45.443 0.205 RESID 61 (G): H 10.620 10.620 9.252 1.368 RESID 62 (T): N 108.235 108.235 115.459 -7.224 RESID 62 (T): HA 4.822 4.822 5.537 -0.715 RESID 62 (T): CA 59.531 59.531 60.586 -1.055 RESID 62 (T): CB 72.479 72.479 72.328 0.151 RESID 62 (T): H 7.671 7.671 8.056 -0.385 RESID 63 (I): N 124.438 124.438 123.594 0.844 RESID 63 (I): HA 5.357 5.357 4.813 0.544 RESID 63 (I): CA 58.123 58.123 60.481 -2.358 RESID 63 (I): CB 38.406 38.406 41.501 -3.095 RESID 63 (I): H 8.816 8.816 8.552 0.264 RESID 64 (D): N 128.393 128.393 127.700 0.693 RESID 64 (D): HA 5.455 5.455 5.116 0.339 RESID 64 (D): CA 51.924 51.924 52.410 -0.486 RESID 64 (D): CB 42.237 42.237 43.654 -1.417 RESID 64 (D): H 8.811 8.811 9.362 -0.551 RESID 65 (F): N 118.159 118.159 119.358 -1.199 RESID 65 (F): HA 3.993 3.993 4.459 -0.466 RESID 65 (F): CA 63.050 63.050 63.371 -0.321 RESID 65 (F): CB 35.932 35.932 36.271 -0.339 RESID 65 (F): H 8.926 8.926 9.148 -0.222 RESID 66 (P): HA 3.827 3.827 4.148 -0.321 RESID 66 (P): CA 66.950 66.950 66.486 0.464 RESID 66 (P): CB 30.758 30.758 31.233 -0.475 RESID 67 (E): N 117.916 117.916 118.671 -0.755 RESID 67 (E): HA 3.988 3.988 4.102 -0.114 RESID 67 (E): CA 59.100 59.100 59.842 -0.742 RESID 67 (E): CB 29.855 29.855 29.222 0.633 RESID 67 (E): H 8.267 8.267 8.443 -0.176 RESID 68 (F): N 123.365 123.365 121.977 1.388 RESID 68 (F): HA 3.632 3.632 4.104 -0.472 RESID 68 (F): CA 61.413 61.413 61.630 -0.217 RESID 68 (F): CB 40.628 40.628 39.167 1.461 RESID 68 (F): H 8.631 8.631 8.759 -0.128 RESID 69 (L): N 120.250 120.250 117.798 2.452 RESID 69 (L): HA 3.304 3.304 3.746 -0.442 RESID 69 (L): CA 57.940 57.940 57.684 0.256 RESID 69 (L): CB 41.342 41.342 41.605 -0.263 RESID 69 (L): H 9.006 9.006 8.830 0.176 RESID 70 (T): N 114.585 114.585 112.847 1.738 RESID 70 (T): HA 3.640 3.640 4.204 -0.564 RESID 70 (T): CA 66.819 66.819 64.628 2.191 RESID 70 (T): CB 68.615 68.615 69.195 -0.580 RESID 70 (T): H 7.671 7.671 7.555 0.116 RESID 71 (M): N 120.319 120.319 123.488 -3.169 RESID 71 (M): HA 3.825 3.825 4.111 -0.286 RESID 71 (M): CA 58.513 58.513 57.696 0.817 RESID 71 (M): CB 30.796 30.796 32.385 -1.589 RESID 71 (M): H 7.095 7.095 8.553 -1.458 RESID 72 (M): N 118.715 118.715 115.760 2.955 RESID 72 (M): HA 3.802 3.802 4.152 -0.350 RESID 72 (M): CA 56.247 56.247 54.555 1.692 RESID 72 (M): CB 30.368 30.368 30.256 0.112 RESID 72 (M): H 8.004 8.004 7.509 0.495 RESID 73 (A): N 121.244 121.244 119.333 1.911 RESID 73 (A): HA 4.028 4.028 4.479 -0.451 RESID 73 (A): CA 54.594 54.594 51.939 2.655 RESID 73 (A): CB 18.233 18.233 20.999 -2.766 RESID 73 (A): H 8.298 8.298 7.489 0.809 RESID 74 (R): N 116.638 116.638 122.035 -5.397 RESID 74 (R): HA 4.086 4.086 4.452 -0.366 RESID 74 (R): CA 58.442 58.442 55.559 2.883 RESID 74 (R): CB 30.239 30.239 29.591 0.648 RESID 74 (R): H 7.378 7.378 7.565 -0.187 RESID 75 (K): N 118.910 118.910 125.398 -6.488 RESID 75 (K): HA 4.208 4.208 4.455 -0.247 RESID 75 (K): CA 57.508 57.508 55.742 1.766 RESID 75 (K): CB 32.532 32.532 33.002 -0.470 RESID 75 (K): H 7.779 7.779 8.228 -0.449 RESID 76 (M): N 117.825 117.825 118.488 -0.663 RESID 76 (M): HA 4.353 4.353 4.745 -0.392 RESID 76 (M): CA 56.880 56.880 54.774 2.106 RESID 76 (M): CB 32.784 32.784 35.475 -2.691 RESID 76 (M): H 7.789 7.789 8.427 -0.638 RESID 77 (K): N 119.283 119.283 120.137 -0.854 RESID 77 (K): HA 4.355 4.355 4.515 -0.160 RESID 77 (K): CA 56.490 56.490 56.111 0.379 RESID 77 (K): CB 33.115 33.115 32.448 0.667 RESID 77 (K): H 7.711 7.711 8.224 -0.513 RESID 78 (D): N 121.107 121.107 119.547 1.560 RESID 78 (D): HA 4.695 4.695 4.795 -0.100 RESID 78 (D): CA 54.680 54.680 53.257 1.423 RESID 78 (D): CB 41.207 41.207 41.893 -0.686 RESID 78 (D): H 8.089 8.089 7.781 0.308 RESID 79 (T): N 112.761 112.761 116.591 -3.830 RESID 79 (T): HA 4.390 4.390 4.572 -0.182 RESID 79 (T): CA 61.469 61.469 61.831 -0.362 RESID 79 (T): CB 70.178 70.178 69.397 0.781 RESID 79 (T): H 7.935 7.935 8.201 -0.266 N HA C CA CB H RESID 3 (Q): -5.524 -0.132 ----- -0.671 -0.294 -0.223 RESID 4 (L): -0.437 0.113 ----- -0.108 2.144 -0.619 RESID 5 (T): -4.154 0.491 ----- -2.572 1.866 0.828 RESID 6 (E): 0.406 -0.224 ----- 2.983 -0.085 0.236 RESID 7 (E): -0.792 -0.298 ----- 2.948 -0.397 0.501 RESID 8 (Q): 0.855 -0.171 ----- 0.728 0.347 -0.541 RESID 9 (I): -0.214 -0.171 ----- 1.915 0.247 0.693 RESID 10 (A): 1.629 0.075 ----- 1.000 -0.358 -0.086 RESID 11 (E): 3.160 -0.048 ----- 2.037 -0.639 0.181 RESID 12 (F): 1.437 0.488 ----- -0.105 -1.347 1.187 RESID 13 (K): 4.589 -0.337 ----- 0.602 -0.171 1.250 RESID 14 (E): 1.276 -0.027 ----- 1.028 0.214 0.248 RESID 15 (A): 0.352 0.230 ----- 0.880 0.424 0.825 RESID 16 (F): 7.311 -1.072 ----- 3.431 1.647 1.136 RESID 17 (S): -0.459 -0.404 ----- 0.859 -1.886 0.591 RESID 18 (L): 0.362 -0.446 ----- 0.407 -1.014 -0.849 RESID 19 (F): -7.209 0.051 ----- -1.126 2.120 -0.522 RESID 20 (D): -0.329 -0.043 ----- -1.617 -3.495 0.158 RESID 21 (K): 0.916 -0.540 ----- 3.083 0.644 -0.771 RESID 22 (D): -3.840 -0.147 ----- -1.560 -4.420 0.053 RESID 23 (G): -0.450 ----- ----- 1.814 ----- -1.325 RESID 24 (D): 1.116 -0.215 ----- 0.973 -0.679 0.170 RESID 25 (G): 3.272 ----- ----- -0.300 ----- 2.267 RESID 26 (T): 0.033 0.243 ----- -0.408 1.141 -0.399 RESID 27 (I): 0.605 0.484 ----- -0.715 3.434 1.021 RESID 28 (T): -5.332 -0.357 ----- -0.460 0.571 -0.181 RESID 29 (T): -3.688 -0.162 ----- -0.271 -0.322 0.203 RESID 30 (K): -2.481 0.104 ----- -0.605 0.489 -0.730 RESID 31 (E): 3.192 0.013 ----- 1.087 0.300 -0.122 RESID 32 (L): -0.216 -0.283 ----- 1.087 -0.044 0.951 RESID 33 (G): 0.798 ----- ----- 1.202 ----- 0.059 RESID 34 (T): 2.780 -0.008 ----- 1.610 0.232 0.251 RESID 35 (V): 0.730 -0.143 ----- 1.178 0.033 0.483 RESID 36 (M): 0.161 0.087 ----- -0.994 -1.337 1.076 RESID 37 (R): -0.644 0.833 ----- -0.723 -0.258 -0.186 RESID 38 (S): 5.216 0.057 ----- 1.269 -0.285 0.273 RESID 39 (L): -1.084 0.214 ----- -1.272 -1.293 -0.261 RESID 40 (G): 2.107 ----- ----- 0.251 ----- -0.252 RESID 41 (Q): 0.603 0.638 ----- -1.800 1.975 -0.040 RESID 42 (N): -5.311 ----- ----- 0.901 -0.482 -0.038 RESID 43 (P): ----- 0.204 ----- -0.197 -0.816 ----- RESID 44 (T): 0.963 0.392 ----- -0.627 0.888 0.232 RESID 45 (E): -1.491 -0.060 ----- -0.098 0.487 -0.173 RESID 46 (A): -1.244 -0.005 ----- 0.082 0.133 -0.076 RESID 47 (E): 0.090 -0.039 ----- 0.337 0.282 -0.016 RESID 48 (L): -0.987 -0.162 ----- 0.214 0.298 0.093 RESID 49 (Q): -0.888 -0.116 ----- -0.540 -0.333 -0.089 RESID 50 (D): -0.129 0.094 ----- 0.687 -0.286 0.015 RESID 51 (M): 1.513 -0.147 ----- 2.010 1.541 0.525 RESID 52 (I): 0.322 0.031 ----- 1.393 -1.409 0.180 RESID 53 (N): 0.597 -0.071 ----- 0.835 -0.910 1.160 RESID 54 (E): -0.566 -0.320 ----- 1.772 0.519 0.096 RESID 55 (V): -5.737 0.043 ----- -1.331 -1.436 -0.112 RESID 56 (D): 0.093 -0.366 ----- 1.078 -1.066 -0.033 RESID 57 (A): 2.860 0.105 ----- 0.524 0.748 -0.527 RESID 58 (D): -4.105 0.155 ----- -1.326 -0.724 -0.036 RESID 59 (G): -0.660 ----- ----- 1.987 ----- -0.260 RESID 60 (N): -0.339 -0.161 ----- -0.122 -2.468 -0.965 RESID 61 (G): 3.412 ----- ----- 0.205 ----- 1.368 RESID 62 (T): -7.224 -0.715 ----- -1.055 0.151 -0.385 RESID 63 (I): 0.844 0.544 ----- -2.358 -3.095 0.264 RESID 64 (D): 0.693 0.339 ----- -0.486 -1.417 -0.551 RESID 65 (F): -1.199 -0.466 ----- -0.321 -0.339 -0.222 RESID 66 (P): ----- -0.321 ----- 0.464 -0.475 ----- RESID 67 (E): -0.755 -0.114 ----- -0.742 0.633 -0.176 RESID 68 (F): 1.388 -0.472 ----- -0.217 1.461 -0.128 RESID 69 (L): 2.452 -0.442 ----- 0.256 -0.263 0.176 RESID 70 (T): 1.738 -0.564 ----- 2.191 -0.580 0.116 RESID 71 (M): -3.169 -0.286 ----- 0.817 -1.589 -1.458 RESID 72 (M): 2.955 -0.350 ----- 1.692 0.112 0.495 RESID 73 (A): 1.911 -0.451 ----- 2.655 -2.766 0.809 RESID 74 (R): -5.397 -0.366 ----- 2.883 0.648 -0.187 RESID 75 (K): -6.488 -0.247 ----- 1.766 -0.470 -0.449 RESID 76 (M): -0.663 -0.392 ----- 2.106 -2.691 -0.638 RESID 77 (K): -0.854 -0.160 ----- 0.379 0.667 -0.513 RESID 78 (D): 1.560 -0.100 ----- 1.423 -0.686 0.308 RESID 79 (T): -3.830 -0.182 ----- -0.362 0.781 -0.266 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 76 Average Difference: 0.313 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 83 Average Difference: 0.052 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 78 Average Difference: -0.467 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 72 Average Difference: 0.206 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 76 Average Difference: -0.077 +/- 0.631 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 119.534 -2.144 RESID 2 (D): HA 4.521 4.521 4.648 -0.127 RESID 2 (D): CA 55.014 55.014 54.385 0.629 RESID 2 (D): CB 40.955 40.955 40.259 0.696 RESID 2 (D): H 8.039 8.039 8.412 -0.373 RESID 3 (Q): N 118.072 118.072 121.440 -3.368 RESID 3 (Q): HA 4.357 4.357 4.500 -0.143 RESID 3 (Q): CA 55.636 55.636 56.259 -0.623 RESID 3 (Q): CB 29.695 29.695 30.150 -0.455 RESID 3 (Q): H 7.949 7.949 8.243 -0.294 RESID 4 (L): N 121.793 121.793 121.928 -0.135 RESID 4 (L): HA 4.692 4.692 4.615 0.077 RESID 4 (L): CA 54.358 54.358 54.667 -0.309 RESID 4 (L): CB 43.712 43.712 41.133 2.579 RESID 4 (L): H 7.841 7.841 8.295 -0.454 RESID 5 (T): N 112.587 112.587 116.235 -3.648 RESID 5 (T): HA 4.772 4.772 4.383 0.389 RESID 5 (T): CA 60.388 60.388 62.315 -1.927 RESID 5 (T): CB 71.243 71.243 69.811 1.431 RESID 5 (T): H 8.625 8.625 8.301 0.324 RESID 6 (E): N 120.574 120.574 119.093 1.481 RESID 6 (E): HA 3.976 3.976 4.124 -0.148 RESID 6 (E): CA 60.180 60.180 57.063 3.117 RESID 6 (E): CB 29.285 29.285 29.503 -0.218 RESID 6 (E): H 8.995 8.995 8.647 0.348 RESID 7 (E): N 119.338 119.338 117.902 1.436 RESID 7 (E): HA 4.063 4.063 4.329 -0.266 RESID 7 (E): CA 60.062 60.062 57.245 2.817 RESID 7 (E): CB 29.198 29.198 29.662 -0.464 RESID 7 (E): H 8.678 8.678 8.315 0.363 RESID 8 (Q): N 120.308 120.308 118.174 2.134 RESID 8 (Q): HA 3.874 3.874 4.094 -0.220 RESID 8 (Q): CA 58.626 58.626 56.817 1.809 RESID 8 (Q): CB 29.201 29.201 29.079 0.121 RESID 8 (Q): H 7.684 7.684 8.214 -0.530 RESID 9 (I): N 119.371 119.371 120.030 -0.659 RESID 9 (I): HA 3.675 3.675 3.843 -0.168 RESID 9 (I): CA 66.241 66.241 64.326 1.915 RESID 9 (I): CB 37.702 37.702 37.581 0.121 RESID 9 (I): H 8.339 8.339 7.602 0.737 RESID 10 (A): N 121.339 121.339 119.520 1.819 RESID 10 (A): HA 4.118 4.118 4.088 0.030 RESID 10 (A): CA 55.648 55.648 54.556 1.092 RESID 10 (A): CB 17.908 17.908 18.275 -0.367 RESID 10 (A): H 8.048 8.048 8.167 -0.119 RESID 11 (E): N 119.886 119.886 116.619 3.267 RESID 11 (E): HA 4.187 4.187 4.299 -0.112 RESID 11 (E): CA 59.577 59.577 56.747 2.830 RESID 11 (E): CB 29.306 29.306 30.189 -0.883 RESID 11 (E): H 7.792 7.792 7.517 0.275 RESID 12 (F): N 119.957 119.957 118.244 1.713 RESID 12 (F): HA 5.011 5.011 4.710 0.301 RESID 12 (F): CA 59.173 59.173 58.944 0.229 RESID 12 (F): CB 37.617 37.617 39.111 -1.494 RESID 12 (F): H 8.527 8.527 7.156 1.371 RESID 13 (K): N 123.937 123.937 119.746 4.191 RESID 13 (K): HA 4.015 4.015 4.240 -0.225 RESID 13 (K): CA 60.169 60.169 60.228 -0.059 RESID 13 (K): CB 31.986 31.986 32.014 -0.028 RESID 13 (K): H 9.246 9.246 7.759 1.487 RESID 14 (E): N 120.885 120.885 118.693 2.192 RESID 14 (E): HA 4.130 4.130 4.224 -0.094 RESID 14 (E): CA 59.653 59.653 58.721 0.932 RESID 14 (E): CB 29.125 29.125 28.885 0.240 RESID 14 (E): H 7.956 7.956 8.385 -0.429 RESID 15 (A): N 121.878 121.878 121.547 0.331 RESID 15 (A): HA 4.257 4.257 4.079 0.178 RESID 15 (A): CA 55.565 55.565 54.746 0.819 RESID 15 (A): CB 18.237 18.237 17.971 0.266 RESID 15 (A): H 8.129 8.129 7.631 0.498 RESID 16 (F): N 118.993 118.993 112.563 6.430 RESID 16 (F): HA 3.326 3.326 4.519 -1.193 RESID 16 (F): CA 62.270 62.270 58.108 4.162 RESID 16 (F): CB 39.695 39.695 37.895 1.800 RESID 16 (F): H 8.800 8.800 7.530 1.270 RESID 17 (S): N 113.609 113.609 114.200 -0.591 RESID 17 (S): HA 4.166 4.166 4.584 -0.418 RESID 17 (S): CA 61.564 61.564 60.263 1.301 RESID 17 (S): CB 63.457 63.457 65.279 -1.822 RESID 17 (S): H 8.062 8.062 7.479 0.583 RESID 18 (L): N 120.325 120.325 120.241 0.084 RESID 18 (L): HA 4.005 4.005 4.426 -0.421 RESID 18 (L): CA 57.028 57.028 56.663 0.366 RESID 18 (L): CB 41.523 41.523 42.610 -1.087 RESID 18 (L): H 7.452 7.452 8.214 -0.762 RESID 19 (F): N 113.738 113.738 120.770 -7.032 RESID 19 (F): HA 4.245 4.245 4.271 -0.026 RESID 19 (F): CA 59.530 59.530 60.146 -0.616 RESID 19 (F): CB 41.928 41.928 40.067 1.861 RESID 19 (F): H 7.187 7.187 7.607 -0.420 RESID 20 (D): N 116.566 116.566 117.111 -0.545 RESID 20 (D): HA 4.565 4.565 4.609 -0.044 RESID 20 (D): CA 52.488 52.488 54.052 -1.564 RESID 20 (D): CB 39.280 39.280 43.081 -3.801 RESID 20 (D): H 7.733 7.733 7.662 0.071 RESID 21 (K): N 124.387 124.387 122.772 1.615 RESID 21 (K): HA 3.987 3.987 4.464 -0.477 RESID 21 (K): CA 58.353 58.353 55.735 2.618 RESID 21 (K): CB 32.514 32.514 32.491 0.023 RESID 21 (K): H 7.668 7.668 8.448 -0.780 RESID 22 (D): N 114.142 114.142 118.513 -4.371 RESID 22 (D): HA 4.594 4.594 4.710 -0.116 RESID 22 (D): CA 52.934 52.934 54.654 -1.720 RESID 22 (D): CB 39.645 39.645 43.193 -3.548 RESID 22 (D): H 8.135 8.135 8.297 -0.162 RESID 23 (G): N 109.286 109.286 108.263 1.023 RESID 23 (G): CA 47.308 47.308 45.172 2.136 RESID 23 (G): H 7.683 7.683 9.073 -1.390 RESID 24 (D): N 120.949 120.949 121.175 -0.226 RESID 24 (D): HA 4.525 4.525 4.680 -0.155 RESID 24 (D): CA 53.891 53.891 54.595 -0.704 RESID 24 (D): CB 40.513 40.513 41.898 -1.385 RESID 24 (D): H 8.477 8.477 8.118 0.359 RESID 25 (G): N 112.905 112.905 108.197 4.708 RESID 25 (G): CA 45.496 45.496 45.373 0.123 RESID 25 (G): H 10.567 10.567 9.109 1.458 RESID 26 (T): N 112.165 112.165 115.521 -3.356 RESID 26 (T): HA 5.421 5.421 4.448 0.973 RESID 26 (T): CA 59.692 59.692 63.055 -3.363 RESID 26 (T): CB 72.792 72.792 68.839 3.953 RESID 26 (T): H 8.238 8.238 7.771 0.467 RESID 27 (I): N 126.801 126.801 128.278 -1.477 RESID 27 (I): HA 4.846 4.846 4.243 0.603 RESID 27 (I): CA 61.302 61.302 61.968 -0.666 RESID 27 (I): CB 40.312 40.312 36.456 3.856 RESID 27 (I): H 9.970 9.970 8.638 1.332 RESID 28 (T): N 116.315 116.315 122.548 -6.233 RESID 28 (T): HA 4.921 4.921 5.364 -0.443 RESID 28 (T): CA 59.359 59.359 59.726 -0.367 RESID 28 (T): CB 72.614 72.614 71.745 0.869 RESID 28 (T): H 8.356 8.356 8.326 0.030 RESID 29 (T): N 113.124 113.124 116.767 -3.643 RESID 29 (T): HA 3.748 3.748 3.946 -0.198 RESID 29 (T): CA 66.445 66.445 66.270 0.175 RESID 29 (T): CB 68.069 68.069 68.150 -0.081 RESID 29 (T): H 9.115 9.115 8.931 0.184 RESID 30 (K): N 120.485 120.485 122.911 -2.426 RESID 30 (K): HA 4.106 4.106 3.997 0.109 RESID 30 (K): CA 59.216 59.216 59.797 -0.581 RESID 30 (K): CB 32.546 32.546 32.068 0.478 RESID 30 (K): H 7.639 7.639 8.406 -0.767 RESID 31 (E): N 121.786 121.786 119.004 2.782 RESID 31 (E): HA 4.003 4.003 4.037 -0.034 RESID 31 (E): CA 59.642 59.642 58.558 1.084 RESID 31 (E): CB 29.605 29.605 29.326 0.279 RESID 31 (E): H 7.693 7.693 7.832 -0.139 RESID 32 (L): N 120.699 120.699 120.945 -0.246 RESID 32 (L): HA 4.093 4.093 4.284 -0.191 RESID 32 (L): CA 58.340 58.340 57.514 0.826 RESID 32 (L): CB 42.173 42.173 42.043 0.130 RESID 32 (L): H 8.585 8.585 7.708 0.877 RESID 33 (G): N 106.061 106.061 105.318 0.743 RESID 33 (G): CA 48.681 48.681 47.543 1.138 RESID 33 (G): H 8.715 8.715 8.580 0.135 RESID 34 (T): N 118.195 118.195 116.002 2.193 RESID 34 (T): HA 3.929 3.929 3.896 0.033 RESID 34 (T): CA 66.961 66.961 65.941 1.020 RESID 34 (T): CB 68.764 68.764 68.519 0.245 RESID 34 (T): H 7.947 7.947 7.592 0.355 RESID 35 (V): N 122.412 122.412 121.780 0.632 RESID 35 (V): HA 3.609 3.609 3.600 0.009 RESID 35 (V): CA 66.554 66.554 65.639 0.915 RESID 35 (V): CB 31.479 31.479 31.552 -0.073 RESID 35 (V): H 7.760 7.760 7.197 0.563 RESID 36 (M): N 118.407 118.407 118.738 -0.331 RESID 36 (M): HA 4.104 4.104 4.004 0.100 RESID 36 (M): CA 58.532 58.532 59.483 -0.951 RESID 36 (M): CB 30.782 30.782 32.193 -1.411 RESID 36 (M): H 8.583 8.583 7.550 1.033 RESID 37 (R): N 119.070 119.070 119.296 -0.226 RESID 37 (R): HA 4.789 4.789 3.970 0.819 RESID 37 (R): CA 59.141 59.141 59.570 -0.429 RESID 37 (R): CB 30.019 30.019 30.341 -0.322 RESID 37 (R): H 8.499 8.499 8.611 -0.112 RESID 38 (S): N 118.897 118.897 114.010 4.887 RESID 38 (S): HA 4.417 4.417 4.451 -0.034 RESID 38 (S): CA 61.450 61.450 59.979 1.471 RESID 38 (S): CB 62.846 62.846 63.066 -0.220 RESID 38 (S): H 7.965 7.965 7.710 0.255 RESID 39 (L): N 120.765 120.765 120.682 0.083 RESID 39 (L): HA 4.489 4.489 4.758 -0.269 RESID 39 (L): CA 54.576 54.576 55.173 -0.597 RESID 39 (L): CB 41.963 41.963 44.659 -2.696 RESID 39 (L): H 7.387 7.387 7.650 -0.263 RESID 40 (G): N 107.022 107.022 107.429 -0.407 RESID 40 (G): CA 45.637 45.637 45.626 0.011 RESID 40 (G): H 7.889 7.889 8.322 -0.433 RESID 41 (Q): N 118.231 118.231 118.791 -0.560 RESID 41 (Q): HA 4.495 4.495 3.816 0.679 RESID 41 (Q): CA 54.440 54.440 56.583 -2.143 RESID 41 (Q): CB 30.703 30.703 28.673 2.030 RESID 41 (Q): H 7.747 7.747 7.841 -0.094 RESID 42 (N): N 116.416 116.416 122.625 -6.209 RESID 42 (N): CA 51.308 51.308 51.820 -0.512 RESID 42 (N): CB 39.272 39.272 39.513 -0.241 RESID 42 (N): H 8.663 8.663 8.499 0.164 RESID 43 (P): HA 4.742 4.742 4.526 0.216 RESID 43 (P): CA 62.393 62.393 62.513 -0.120 RESID 43 (P): CB 31.969 31.969 32.985 -1.016 RESID 44 (T): N 112.768 112.768 112.785 -0.017 RESID 44 (T): HA 4.723 4.723 4.445 0.278 RESID 44 (T): CA 60.656 60.656 60.640 0.016 RESID 44 (T): CB 71.220 71.220 70.970 0.250 RESID 44 (T): H 8.790 8.790 8.897 -0.107 RESID 45 (E): N 120.454 120.454 122.881 -2.427 RESID 45 (E): HA 3.970 3.970 3.889 0.081 RESID 45 (E): CA 60.178 60.178 60.324 -0.146 RESID 45 (E): CB 29.056 29.056 29.229 -0.173 RESID 45 (E): H 8.771 8.771 9.011 -0.240 RESID 46 (A): N 120.779 120.779 121.953 -1.174 RESID 46 (A): HA 4.105 4.105 4.065 0.040 RESID 46 (A): CA 55.119 55.119 55.239 -0.120 RESID 46 (A): CB 18.275 18.275 18.327 -0.052 RESID 46 (A): H 8.187 8.187 8.281 -0.094 RESID 47 (E): N 118.876 118.876 119.018 -0.142 RESID 47 (E): HA 3.988 3.988 3.993 -0.005 RESID 47 (E): CA 59.179 59.179 58.821 0.358 RESID 47 (E): CB 29.871 29.871 29.522 0.349 RESID 47 (E): H 7.628 7.628 7.649 -0.021 RESID 48 (L): N 119.668 119.668 121.406 -1.738 RESID 48 (L): HA 3.952 3.952 4.016 -0.064 RESID 48 (L): CA 57.831 57.831 58.274 -0.443 RESID 48 (L): CB 42.435 42.435 42.044 0.391 RESID 48 (L): H 8.104 8.104 8.249 -0.145 RESID 49 (Q): N 118.133 118.133 117.237 0.896 RESID 49 (Q): HA 3.851 3.851 3.981 -0.130 RESID 49 (Q): CA 58.616 58.616 58.836 -0.220 RESID 49 (Q): CB 28.202 28.202 28.606 -0.404 RESID 49 (Q): H 8.168 8.168 7.964 0.204 RESID 50 (D): N 120.259 120.259 120.145 0.114 RESID 50 (D): HA 4.459 4.459 4.467 -0.008 RESID 50 (D): CA 57.787 57.787 56.617 1.170 RESID 50 (D): CB 40.475 40.475 40.927 -0.452 RESID 50 (D): H 8.053 8.053 8.062 -0.009 RESID 51 (M): N 119.290 119.290 118.523 0.767 RESID 51 (M): HA 4.095 4.095 4.211 -0.116 RESID 51 (M): CA 60.031 60.031 57.905 2.126 RESID 51 (M): CB 33.629 33.629 32.173 1.456 RESID 51 (M): H 7.948 7.948 7.820 0.128 RESID 52 (I): N 119.018 119.018 119.393 -0.375 RESID 52 (I): HA 3.942 3.942 3.917 0.025 RESID 52 (I): CA 63.568 63.568 62.199 1.369 RESID 52 (I): CB 36.623 36.623 37.605 -0.982 RESID 52 (I): H 7.793 7.793 7.674 0.119 RESID 53 (N): N 118.406 118.406 116.608 1.798 RESID 53 (N): HA 4.427 4.427 4.502 -0.075 RESID 53 (N): CA 56.145 56.145 55.002 1.143 RESID 53 (N): CB 38.100 38.100 38.678 -0.578 RESID 53 (N): H 8.853 8.853 7.509 1.344 RESID 54 (E): N 116.393 116.393 118.144 -1.751 RESID 54 (E): HA 4.064 4.064 4.382 -0.318 RESID 54 (E): CA 59.025 59.025 56.792 2.233 RESID 54 (E): CB 30.347 30.347 29.719 0.628 RESID 54 (E): H 7.723 7.723 7.600 0.123 RESID 55 (V): N 112.052 112.052 117.735 -5.683 RESID 55 (V): HA 4.206 4.206 4.124 0.082 RESID 55 (V): CA 60.952 60.952 63.363 -2.411 RESID 55 (V): CB 33.117 33.117 34.435 -1.318 RESID 55 (V): H 7.154 7.154 7.423 -0.269 RESID 56 (D): N 121.462 121.462 122.446 -0.984 RESID 56 (D): HA 4.483 4.483 4.756 -0.273 RESID 56 (D): CA 53.871 53.871 53.093 0.778 RESID 56 (D): CB 40.414 40.414 40.707 -0.293 RESID 56 (D): H 7.652 7.652 8.199 -0.547 RESID 57 (A): N 131.294 131.294 129.047 2.247 RESID 57 (A): HA 4.216 4.216 4.074 0.142 RESID 57 (A): CA 54.533 54.533 54.323 0.210 RESID 57 (A): CB 19.810 19.810 18.948 0.862 RESID 57 (A): H 8.067 8.067 8.017 0.050 RESID 58 (D): N 113.873 113.873 115.942 -2.069 RESID 58 (D): HA 4.652 4.652 4.494 0.158 RESID 58 (D): CA 52.885 52.885 53.745 -0.860 RESID 58 (D): CB 39.916 39.916 40.328 -0.412 RESID 58 (D): H 8.236 8.236 8.006 0.230 RESID 59 (G): N 108.338 108.338 109.974 -1.636 RESID 59 (G): CA 47.252 47.252 45.457 1.795 RESID 59 (G): H 7.574 7.574 7.796 -0.222 RESID 60 (N): N 118.885 118.885 118.863 0.022 RESID 60 (N): HA 4.628 4.628 4.802 -0.174 RESID 60 (N): CA 52.889 52.889 53.000 -0.111 RESID 60 (N): CB 37.683 37.683 40.599 -2.916 RESID 60 (N): H 8.167 8.167 9.435 -1.268 RESID 61 (G): N 113.590 113.590 110.648 2.942 RESID 61 (G): CA 45.648 45.648 45.351 0.297 RESID 61 (G): H 10.620 10.620 9.214 1.406 RESID 62 (T): N 108.235 108.235 115.118 -6.883 RESID 62 (T): HA 4.822 4.822 5.299 -0.477 RESID 62 (T): CA 59.531 59.531 61.252 -1.721 RESID 62 (T): CB 72.479 72.479 72.259 0.220 RESID 62 (T): H 7.671 7.671 8.384 -0.713 RESID 63 (I): N 124.438 124.438 125.758 -1.320 RESID 63 (I): HA 5.357 5.357 4.756 0.601 RESID 63 (I): CA 58.123 58.123 60.431 -2.308 RESID 63 (I): CB 38.406 38.406 40.857 -2.451 RESID 63 (I): H 8.816 8.816 8.671 0.145 RESID 64 (D): N 128.393 128.393 127.924 0.469 RESID 64 (D): HA 5.455 5.455 4.980 0.475 RESID 64 (D): CA 51.924 51.924 52.953 -1.029 RESID 64 (D): CB 42.237 42.237 43.725 -1.488 RESID 64 (D): H 8.811 8.811 9.323 -0.512 RESID 65 (F): N 118.159 118.159 119.907 -1.748 RESID 65 (F): HA 3.993 3.993 4.481 -0.488 RESID 65 (F): CA 63.050 63.050 63.762 -0.712 RESID 65 (F): CB 35.932 35.932 36.313 -0.381 RESID 65 (F): H 8.926 8.926 8.960 -0.034 RESID 66 (P): HA 3.827 3.827 4.195 -0.368 RESID 66 (P): CA 66.950 66.950 66.189 0.761 RESID 66 (P): CB 30.758 30.758 31.221 -0.463 RESID 67 (E): N 117.916 117.916 117.815 0.101 RESID 67 (E): HA 3.988 3.988 4.148 -0.160 RESID 67 (E): CA 59.100 59.100 59.057 0.042 RESID 67 (E): CB 29.855 29.855 29.212 0.643 RESID 67 (E): H 8.267 8.267 8.525 -0.258 RESID 68 (F): N 123.365 123.365 119.666 3.699 RESID 68 (F): HA 3.632 3.632 4.136 -0.504 RESID 68 (F): CA 61.413 61.413 60.734 0.679 RESID 68 (F): CB 40.628 40.628 39.932 0.695 RESID 68 (F): H 8.631 8.631 8.187 0.444 RESID 69 (L): N 120.250 120.250 117.845 2.405 RESID 69 (L): HA 3.304 3.304 3.786 -0.482 RESID 69 (L): CA 57.940 57.940 57.721 0.219 RESID 69 (L): CB 41.342 41.342 41.861 -0.520 RESID 69 (L): H 9.006 9.006 8.220 0.786 RESID 70 (T): N 114.585 114.585 111.563 3.022 RESID 70 (T): HA 3.640 3.640 4.249 -0.609 RESID 70 (T): CA 66.819 66.819 64.538 2.281 RESID 70 (T): CB 68.615 68.615 68.817 -0.202 RESID 70 (T): H 7.671 7.671 7.538 0.133 RESID 71 (M): N 120.319 120.319 121.088 -0.769 RESID 71 (M): HA 3.825 3.825 4.468 -0.643 RESID 71 (M): CA 58.513 58.513 56.978 1.535 RESID 71 (M): CB 30.796 30.796 33.076 -2.280 RESID 71 (M): H 7.095 7.095 7.642 -0.547 RESID 72 (M): N 118.715 118.715 119.152 -0.437 RESID 72 (M): HA 3.802 3.802 4.062 -0.260 RESID 72 (M): CA 56.247 56.247 56.223 0.024 RESID 72 (M): CB 30.368 30.368 31.835 -1.467 RESID 72 (M): H 8.004 8.004 7.460 0.544 RESID 73 (A): N 121.244 121.244 117.656 3.588 RESID 73 (A): HA 4.028 4.028 4.463 -0.435 RESID 73 (A): CA 54.594 54.594 52.157 2.437 RESID 73 (A): CB 18.233 18.233 18.986 -0.753 RESID 73 (A): H 8.298 8.298 7.348 0.950 RESID 74 (R): N 116.638 116.638 119.400 -2.762 RESID 74 (R): HA 4.086 4.086 4.555 -0.469 RESID 74 (R): CA 58.442 58.442 54.672 3.770 RESID 74 (R): CB 30.239 30.239 30.935 -0.696 RESID 74 (R): H 7.378 7.378 7.446 -0.068 RESID 75 (K): N 118.910 118.910 119.408 -0.498 RESID 75 (K): HA 4.208 4.208 4.184 0.024 RESID 75 (K): CA 57.508 57.508 56.365 1.143 RESID 75 (K): CB 32.532 32.532 32.791 -0.259 RESID 75 (K): H 7.779 7.779 7.954 -0.175 RESID 76 (M): N 117.825 117.825 120.441 -2.616 RESID 76 (M): HA 4.353 4.353 4.564 -0.211 RESID 76 (M): CA 56.880 56.880 54.674 2.206 RESID 76 (M): CB 32.784 32.784 34.089 -1.304 RESID 76 (M): H 7.789 7.789 8.337 -0.548 RESID 77 (K): N 119.283 119.283 123.140 -3.857 RESID 77 (K): HA 4.355 4.355 4.356 -0.001 RESID 77 (K): CA 56.490 56.490 56.458 0.032 RESID 77 (K): CB 33.115 33.115 31.036 2.079 RESID 77 (K): H 7.711 7.711 8.523 -0.812 RESID 78 (D): N 121.107 121.107 121.327 -0.220 RESID 78 (D): HA 4.695 4.695 4.875 -0.180 RESID 78 (D): CA 54.680 54.680 53.026 1.654 RESID 78 (D): CB 41.207 41.207 43.266 -2.059 RESID 78 (D): H 8.089 8.089 7.951 0.138 RESID 79 (T): N 112.761 112.761 117.099 -4.338 RESID 79 (T): HA 4.390 4.390 4.469 -0.079 RESID 79 (T): CA 61.469 61.469 62.162 -0.693 RESID 79 (T): CB 70.178 70.178 68.226 1.952 RESID 79 (T): H 7.935 7.935 8.176 -0.241 N HA C CA CB H RESID 3 (Q): -3.368 -0.143 ----- -0.623 -0.455 -0.294 RESID 4 (L): -0.135 0.077 ----- -0.309 2.579 -0.454 RESID 5 (T): -3.648 0.389 ----- -1.927 1.431 0.324 RESID 6 (E): 1.481 -0.148 ----- 3.117 -0.218 0.348 RESID 7 (E): 1.436 -0.266 ----- 2.817 -0.464 0.363 RESID 8 (Q): 2.134 -0.220 ----- 1.809 0.121 -0.530 RESID 9 (I): -0.659 -0.168 ----- 1.915 0.121 0.737 RESID 10 (A): 1.819 0.030 ----- 1.092 -0.367 -0.119 RESID 11 (E): 3.267 -0.112 ----- 2.830 -0.883 0.275 RESID 12 (F): 1.713 0.301 ----- 0.229 -1.494 1.371 RESID 13 (K): 4.191 -0.225 ----- -0.059 -0.028 1.487 RESID 14 (E): 2.192 -0.094 ----- 0.932 0.240 -0.429 RESID 15 (A): 0.331 0.178 ----- 0.819 0.266 0.498 RESID 16 (F): 6.430 -1.193 ----- 4.162 1.800 1.270 RESID 17 (S): -0.591 -0.418 ----- 1.301 -1.822 0.583 RESID 18 (L): 0.084 -0.421 ----- 0.366 -1.087 -0.762 RESID 19 (F): -7.032 -0.026 ----- -0.616 1.861 -0.420 RESID 20 (D): -0.545 -0.044 ----- -1.564 -3.801 0.071 RESID 21 (K): 1.615 -0.477 ----- 2.618 0.023 -0.780 RESID 22 (D): -4.371 -0.116 ----- -1.720 -3.548 -0.162 RESID 23 (G): 1.023 ----- ----- 2.136 ----- -1.390 RESID 24 (D): -0.226 -0.155 ----- -0.704 -1.385 0.359 RESID 25 (G): 4.708 ----- ----- 0.123 ----- 1.458 RESID 26 (T): -3.356 0.973 ----- -3.363 3.953 0.467 RESID 27 (I): -1.477 0.603 ----- -0.666 3.856 1.332 RESID 28 (T): -6.233 -0.443 ----- -0.367 0.869 0.030 RESID 29 (T): -3.643 -0.198 ----- 0.175 -0.081 0.184 RESID 30 (K): -2.426 0.109 ----- -0.581 0.478 -0.767 RESID 31 (E): 2.782 -0.034 ----- 1.084 0.279 -0.139 RESID 32 (L): -0.246 -0.191 ----- 0.826 0.130 0.877 RESID 33 (G): 0.743 ----- ----- 1.138 ----- 0.135 RESID 34 (T): 2.193 0.033 ----- 1.020 0.245 0.355 RESID 35 (V): 0.632 0.009 ----- 0.915 -0.073 0.563 RESID 36 (M): -0.331 0.100 ----- -0.951 -1.411 1.033 RESID 37 (R): -0.226 0.819 ----- -0.429 -0.322 -0.112 RESID 38 (S): 4.887 -0.034 ----- 1.471 -0.220 0.255 RESID 39 (L): 0.083 -0.269 ----- -0.597 -2.696 -0.263 RESID 40 (G): -0.407 ----- ----- 0.011 ----- -0.433 RESID 41 (Q): -0.560 0.679 ----- -2.143 2.030 -0.094 RESID 42 (N): -6.209 ----- ----- -0.512 -0.241 0.164 RESID 43 (P): ----- 0.216 ----- -0.120 -1.016 ----- RESID 44 (T): -0.017 0.278 ----- 0.016 0.250 -0.107 RESID 45 (E): -2.427 0.081 ----- -0.146 -0.173 -0.240 RESID 46 (A): -1.174 0.040 ----- -0.120 -0.052 -0.094 RESID 47 (E): -0.142 -0.005 ----- 0.358 0.349 -0.021 RESID 48 (L): -1.738 -0.064 ----- -0.443 0.391 -0.145 RESID 49 (Q): 0.896 -0.130 ----- -0.220 -0.404 0.204 RESID 50 (D): 0.114 -0.008 ----- 1.170 -0.452 -0.009 RESID 51 (M): 0.767 -0.116 ----- 2.126 1.456 0.128 RESID 52 (I): -0.375 0.025 ----- 1.369 -0.982 0.119 RESID 53 (N): 1.798 -0.075 ----- 1.143 -0.578 1.344 RESID 54 (E): -1.751 -0.318 ----- 2.233 0.628 0.123 RESID 55 (V): -5.683 0.082 ----- -2.411 -1.318 -0.269 RESID 56 (D): -0.984 -0.273 ----- 0.778 -0.293 -0.547 RESID 57 (A): 2.247 0.142 ----- 0.210 0.862 0.050 RESID 58 (D): -2.069 0.158 ----- -0.860 -0.412 0.230 RESID 59 (G): -1.636 ----- ----- 1.795 ----- -0.222 RESID 60 (N): 0.022 -0.174 ----- -0.111 -2.916 -1.268 RESID 61 (G): 2.942 ----- ----- 0.297 ----- 1.406 RESID 62 (T): -6.883 -0.477 ----- -1.721 0.220 -0.713 RESID 63 (I): -1.320 0.601 ----- -2.308 -2.451 0.145 RESID 64 (D): 0.469 0.475 ----- -1.029 -1.488 -0.512 RESID 65 (F): -1.748 -0.488 ----- -0.712 -0.381 -0.034 RESID 66 (P): ----- -0.368 ----- 0.761 -0.463 ----- RESID 67 (E): 0.101 -0.160 ----- 0.042 0.643 -0.258 RESID 68 (F): 3.699 -0.504 ----- 0.679 0.695 0.444 RESID 69 (L): 2.405 -0.482 ----- 0.219 -0.520 0.786 RESID 70 (T): 3.022 -0.609 ----- 2.281 -0.202 0.133 RESID 71 (M): -0.769 -0.643 ----- 1.535 -2.280 -0.547 RESID 72 (M): -0.437 -0.260 ----- 0.024 -1.467 0.544 RESID 73 (A): 3.588 -0.435 ----- 2.437 -0.753 0.950 RESID 74 (R): -2.762 -0.469 ----- 3.770 -0.696 -0.068 RESID 75 (K): -0.498 0.024 ----- 1.143 -0.259 -0.175 RESID 76 (M): -2.616 -0.211 ----- 2.206 -1.304 -0.548 RESID 77 (K): -3.857 -0.001 ----- 0.032 2.079 -0.812 RESID 78 (D): -0.220 -0.180 ----- 1.654 -2.059 0.138 RESID 79 (T): -4.338 -0.079 ----- -0.693 1.952 -0.241 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 76 Average Difference: 0.335 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 83 Average Difference: 0.048 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 78 Average Difference: -0.433 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 72 Average Difference: 0.181 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 76 Average Difference: -0.091 +/- 0.619 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 117.390 117.390 120.050 -2.660 RESID 2 (D): HA 4.521 4.521 4.700 -0.179 RESID 2 (D): CA 55.014 55.014 54.144 0.870 RESID 2 (D): CB 40.955 40.955 39.837 1.118 RESID 2 (D): H 8.039 8.039 8.450 -0.411 RESID 3 (Q): N 118.072 118.072 119.898 -1.826 RESID 3 (Q): HA 4.357 4.357 4.416 -0.059 RESID 3 (Q): CA 55.636 55.636 56.490 -0.854 RESID 3 (Q): CB 29.695 29.695 30.152 -0.457 RESID 3 (Q): H 7.949 7.949 8.241 -0.292 RESID 4 (L): N 121.793 121.793 121.853 -0.060 RESID 4 (L): HA 4.692 4.692 4.543 0.149 RESID 4 (L): CA 54.358 54.358 54.353 0.005 RESID 4 (L): CB 43.712 43.712 40.243 3.469 RESID 4 (L): H 7.841 7.841 8.147 -0.306 RESID 5 (T): N 112.587 112.587 115.799 -3.212 RESID 5 (T): HA 4.772 4.772 4.257 0.515 RESID 5 (T): CA 60.388 60.388 62.838 -2.450 RESID 5 (T): CB 71.243 71.243 69.551 1.692 RESID 5 (T): H 8.625 8.625 7.536 1.089 RESID 6 (E): N 120.574 120.574 119.298 1.276 RESID 6 (E): HA 3.976 3.976 4.227 -0.251 RESID 6 (E): CA 60.180 60.180 57.225 2.955 RESID 6 (E): CB 29.285 29.285 29.025 0.260 RESID 6 (E): H 8.995 8.995 8.734 0.261 RESID 7 (E): N 119.338 119.338 118.571 0.767 RESID 7 (E): HA 4.063 4.063 4.340 -0.277 RESID 7 (E): CA 60.062 60.062 57.327 2.735 RESID 7 (E): CB 29.198 29.198 29.801 -0.603 RESID 7 (E): H 8.678 8.678 8.268 0.410 RESID 8 (Q): N 120.308 120.308 118.190 2.118 RESID 8 (Q): HA 3.874 3.874 4.223 -0.349 RESID 8 (Q): CA 58.626 58.626 56.428 2.198 RESID 8 (Q): CB 29.201 29.201 29.483 -0.282 RESID 8 (Q): H 7.684 7.684 8.119 -0.435 RESID 9 (I): N 119.371 119.371 120.323 -0.952 RESID 9 (I): HA 3.675 3.675 3.950 -0.275 RESID 9 (I): CA 66.241 66.241 64.855 1.386 RESID 9 (I): CB 37.702 37.702 37.562 0.140 RESID 9 (I): H 8.339 8.339 7.668 0.671 RESID 10 (A): N 121.339 121.339 120.389 0.950 RESID 10 (A): HA 4.118 4.118 4.033 0.085 RESID 10 (A): CA 55.648 55.648 55.030 0.618 RESID 10 (A): CB 17.908 17.908 18.274 -0.366 RESID 10 (A): H 8.048 8.048 8.271 -0.223 RESID 11 (E): N 119.886 119.886 116.932 2.954 RESID 11 (E): HA 4.187 4.187 4.146 0.041 RESID 11 (E): CA 59.577 59.577 57.753 1.824 RESID 11 (E): CB 29.306 29.306 29.337 -0.031 RESID 11 (E): H 7.792 7.792 7.564 0.228 RESID 12 (F): N 119.957 119.957 118.749 1.208 RESID 12 (F): HA 5.011 5.011 4.564 0.447 RESID 12 (F): CA 59.173 59.173 59.510 -0.337 RESID 12 (F): CB 37.617 37.617 39.282 -1.665 RESID 12 (F): H 8.527 8.527 7.440 1.087 RESID 13 (K): N 123.937 123.937 119.213 4.724 RESID 13 (K): HA 4.015 4.015 4.360 -0.345 RESID 13 (K): CA 60.169 60.169 59.175 0.994 RESID 13 (K): CB 31.986 31.986 32.102 -0.116 RESID 13 (K): H 9.246 9.246 8.192 1.054 RESID 14 (E): N 120.885 120.885 119.976 0.909 RESID 14 (E): HA 4.130 4.130 4.223 -0.093 RESID 14 (E): CA 59.653 59.653 57.838 1.815 RESID 14 (E): CB 29.125 29.125 29.204 -0.079 RESID 14 (E): H 7.956 7.956 7.808 0.148 RESID 15 (A): N 121.878 121.878 121.279 0.599 RESID 15 (A): HA 4.257 4.257 4.144 0.113 RESID 15 (A): CA 55.565 55.565 54.715 0.850 RESID 15 (A): CB 18.237 18.237 17.992 0.245 RESID 15 (A): H 8.129 8.129 7.392 0.737 RESID 16 (F): N 118.993 118.993 113.134 5.859 RESID 16 (F): HA 3.326 3.326 4.487 -1.161 RESID 16 (F): CA 62.270 62.270 58.090 4.179 RESID 16 (F): CB 39.695 39.695 37.805 1.890 RESID 16 (F): H 8.800 8.800 7.085 1.715 RESID 17 (S): N 113.609 113.609 114.952 -1.343 RESID 17 (S): HA 4.166 4.166 4.649 -0.483 RESID 17 (S): CA 61.564 61.564 59.640 1.924 RESID 17 (S): CB 63.457 63.457 65.228 -1.772 RESID 17 (S): H 8.062 8.062 7.489 0.573 RESID 18 (L): N 120.325 120.325 120.902 -0.577 RESID 18 (L): HA 4.005 4.005 4.377 -0.372 RESID 18 (L): CA 57.028 57.028 57.001 0.028 RESID 18 (L): CB 41.523 41.523 42.611 -1.088 RESID 18 (L): H 7.452 7.452 8.298 -0.846 RESID 19 (F): N 113.738 113.738 120.969 -7.231 RESID 19 (F): HA 4.245 4.245 4.306 -0.061 RESID 19 (F): CA 59.530 59.530 60.178 -0.648 RESID 19 (F): CB 41.928 41.928 39.966 1.962 RESID 19 (F): H 7.187 7.187 7.554 -0.367 RESID 20 (D): N 116.566 116.566 117.575 -1.009 RESID 20 (D): HA 4.565 4.565 4.543 0.022 RESID 20 (D): CA 52.488 52.488 54.420 -1.932 RESID 20 (D): CB 39.280 39.280 42.537 -3.257 RESID 20 (D): H 7.733 7.733 7.867 -0.134 RESID 21 (K): N 124.387 124.387 123.375 1.012 RESID 21 (K): HA 3.987 3.987 4.408 -0.421 RESID 21 (K): CA 58.353 58.353 56.842 1.511 RESID 21 (K): CB 32.514 32.514 33.234 -0.720 RESID 21 (K): H 7.668 7.668 8.431 -0.763 RESID 22 (D): N 114.142 114.142 117.919 -3.777 RESID 22 (D): HA 4.594 4.594 4.629 -0.035 RESID 22 (D): CA 52.934 52.934 54.591 -1.657 RESID 22 (D): CB 39.645 39.645 42.099 -2.454 RESID 22 (D): H 8.135 8.135 8.176 -0.041 RESID 23 (G): N 109.286 109.286 109.075 0.211 RESID 23 (G): CA 47.308 47.308 45.299 2.009 RESID 23 (G): H 7.683 7.683 9.093 -1.410 RESID 24 (D): N 120.949 120.949 120.317 0.632 RESID 24 (D): HA 4.525 4.525 4.752 -0.227 RESID 24 (D): CA 53.891 53.891 54.166 -0.275 RESID 24 (D): CB 40.513 40.513 41.759 -1.246 RESID 24 (D): H 8.477 8.477 8.425 0.052 RESID 25 (G): N 112.905 112.905 110.413 2.492 RESID 25 (G): CA 45.496 45.496 46.057 -0.561 RESID 25 (G): H 10.567 10.567 8.094 2.473 RESID 26 (T): N 112.165 112.165 117.853 -5.688 RESID 26 (T): HA 5.421 5.421 3.985 1.436 RESID 26 (T): CA 59.692 59.692 63.896 -4.204 RESID 26 (T): CB 72.792 72.792 68.974 3.818 RESID 26 (T): H 8.238 8.238 7.691 0.547 RESID 27 (I): N 126.801 126.801 128.407 -1.606 RESID 27 (I): HA 4.846 4.846 4.227 0.619 RESID 27 (I): CA 61.302 61.302 61.850 -0.548 RESID 27 (I): CB 40.312 40.312 36.919 3.393 RESID 27 (I): H 9.970 9.970 8.341 1.629 RESID 28 (T): N 116.315 116.315 121.316 -5.001 RESID 28 (T): HA 4.921 4.921 4.945 -0.024 RESID 28 (T): CA 59.359 59.359 59.889 -0.530 RESID 28 (T): CB 72.614 72.614 71.847 0.767 RESID 28 (T): H 8.356 8.356 8.529 -0.173 RESID 29 (T): N 113.124 113.124 116.447 -3.323 RESID 29 (T): HA 3.748 3.748 3.946 -0.198 RESID 29 (T): CA 66.445 66.445 66.281 0.164 RESID 29 (T): CB 68.069 68.069 68.360 -0.291 RESID 29 (T): H 9.115 9.115 8.902 0.213 RESID 30 (K): N 120.485 120.485 122.806 -2.321 RESID 30 (K): HA 4.106 4.106 4.055 0.051 RESID 30 (K): CA 59.216 59.216 59.542 -0.327 RESID 30 (K): CB 32.546 32.546 32.099 0.447 RESID 30 (K): H 7.639 7.639 8.281 -0.642 RESID 31 (E): N 121.786 121.786 118.931 2.855 RESID 31 (E): HA 4.003 4.003 4.093 -0.090 RESID 31 (E): CA 59.642 59.642 58.333 1.309 RESID 31 (E): CB 29.605 29.605 29.343 0.261 RESID 31 (E): H 7.693 7.693 7.801 -0.108 RESID 32 (L): N 120.699 120.699 121.241 -0.542 RESID 32 (L): HA 4.093 4.093 4.375 -0.282 RESID 32 (L): CA 58.340 58.340 57.329 1.011 RESID 32 (L): CB 42.173 42.173 42.165 0.008 RESID 32 (L): H 8.585 8.585 7.536 1.049 RESID 33 (G): N 106.061 106.061 104.742 1.319 RESID 33 (G): CA 48.681 48.681 47.222 1.459 RESID 33 (G): H 8.715 8.715 8.321 0.394 RESID 34 (T): N 118.195 118.195 115.596 2.599 RESID 34 (T): HA 3.929 3.929 3.977 -0.048 RESID 34 (T): CA 66.961 66.961 65.635 1.327 RESID 34 (T): CB 68.764 68.764 68.516 0.248 RESID 34 (T): H 7.947 7.947 7.577 0.370 RESID 35 (V): N 122.412 122.412 122.084 0.328 RESID 35 (V): HA 3.609 3.609 3.808 -0.199 RESID 35 (V): CA 66.554 66.554 65.165 1.389 RESID 35 (V): CB 31.479 31.479 31.387 0.092 RESID 35 (V): H 7.760 7.760 7.298 0.462 RESID 36 (M): N 118.407 118.407 117.465 0.942 RESID 36 (M): HA 4.104 4.104 4.013 0.091 RESID 36 (M): CA 58.532 58.532 59.406 -0.874 RESID 36 (M): CB 30.782 30.782 32.096 -1.314 RESID 36 (M): H 8.583 8.583 7.445 1.138 RESID 37 (R): N 119.070 119.070 119.624 -0.554 RESID 37 (R): HA 4.789 4.789 4.015 0.774 RESID 37 (R): CA 59.141 59.141 59.591 -0.450 RESID 37 (R): CB 30.019 30.019 30.310 -0.291 RESID 37 (R): H 8.499 8.499 8.462 0.037 RESID 38 (S): N 118.897 118.897 113.989 4.908 RESID 38 (S): HA 4.417 4.417 4.404 0.013 RESID 38 (S): CA 61.450 61.450 60.074 1.376 RESID 38 (S): CB 62.846 62.846 63.212 -0.366 RESID 38 (S): H 7.965 7.965 7.716 0.249 RESID 39 (L): N 120.765 120.765 121.205 -0.440 RESID 39 (L): HA 4.489 4.489 4.668 -0.179 RESID 39 (L): CA 54.576 54.576 55.594 -1.018 RESID 39 (L): CB 41.963 41.963 43.854 -1.891 RESID 39 (L): H 7.387 7.387 7.314 0.073 RESID 40 (G): N 107.022 107.022 106.124 0.898 RESID 40 (G): CA 45.637 45.637 45.264 0.373 RESID 40 (G): H 7.889 7.889 8.106 -0.217 RESID 41 (Q): N 118.231 118.231 117.839 0.392 RESID 41 (Q): HA 4.495 4.495 3.762 0.733 RESID 41 (Q): CA 54.440 54.440 56.022 -1.582 RESID 41 (Q): CB 30.703 30.703 28.624 2.079 RESID 41 (Q): H 7.747 7.747 7.833 -0.086 RESID 42 (N): N 116.416 116.416 122.891 -6.475 RESID 42 (N): CA 51.308 51.308 51.192 0.116 RESID 42 (N): CB 39.272 39.272 39.371 -0.099 RESID 42 (N): H 8.663 8.663 8.595 0.068 RESID 43 (P): HA 4.742 4.742 4.520 0.222 RESID 43 (P): CA 62.393 62.393 62.569 -0.176 RESID 43 (P): CB 31.969 31.969 32.907 -0.938 RESID 44 (T): N 112.768 112.768 111.800 0.968 RESID 44 (T): HA 4.723 4.723 4.386 0.337 RESID 44 (T): CA 60.656 60.656 61.116 -0.460 RESID 44 (T): CB 71.220 71.220 70.475 0.745 RESID 44 (T): H 8.790 8.790 8.838 -0.048 RESID 45 (E): N 120.454 120.454 122.430 -1.976 RESID 45 (E): HA 3.970 3.970 3.994 -0.024 RESID 45 (E): CA 60.178 60.178 60.558 -0.380 RESID 45 (E): CB 29.056 29.056 28.636 0.420 RESID 45 (E): H 8.771 8.771 8.955 -0.184 RESID 46 (A): N 120.779 120.779 121.816 -1.037 RESID 46 (A): HA 4.105 4.105 4.134 -0.029 RESID 46 (A): CA 55.119 55.119 54.960 0.159 RESID 46 (A): CB 18.275 18.275 18.139 0.136 RESID 46 (A): H 8.187 8.187 8.284 -0.097 RESID 47 (E): N 118.876 118.876 119.308 -0.432 RESID 47 (E): HA 3.988 3.988 3.994 -0.006 RESID 47 (E): CA 59.179 59.179 58.968 0.211 RESID 47 (E): CB 29.871 29.871 29.598 0.273 RESID 47 (E): H 7.628 7.628 7.626 0.002 RESID 48 (L): N 119.668 119.668 120.998 -1.330 RESID 48 (L): HA 3.952 3.952 4.009 -0.057 RESID 48 (L): CA 57.831 57.831 58.224 -0.393 RESID 48 (L): CB 42.435 42.435 41.989 0.446 RESID 48 (L): H 8.104 8.104 8.497 -0.393 RESID 49 (Q): N 118.133 118.133 117.798 0.335 RESID 49 (Q): HA 3.851 3.851 4.015 -0.164 RESID 49 (Q): CA 58.616 58.616 58.750 -0.134 RESID 49 (Q): CB 28.202 28.202 28.700 -0.498 RESID 49 (Q): H 8.168 8.168 8.055 0.113 RESID 50 (D): N 120.259 120.259 120.456 -0.197 RESID 50 (D): HA 4.459 4.459 4.427 0.032 RESID 50 (D): CA 57.787 57.787 56.850 0.937 RESID 50 (D): CB 40.475 40.475 40.847 -0.372 RESID 50 (D): H 8.053 8.053 8.264 -0.211 RESID 51 (M): N 119.290 119.290 118.532 0.758 RESID 51 (M): HA 4.095 4.095 4.215 -0.120 RESID 51 (M): CA 60.031 60.031 58.179 1.852 RESID 51 (M): CB 33.629 33.629 32.126 1.503 RESID 51 (M): H 7.948 7.948 7.845 0.103 RESID 52 (I): N 119.018 119.018 119.642 -0.624 RESID 52 (I): HA 3.942 3.942 3.852 0.090 RESID 52 (I): CA 63.568 63.568 62.888 0.680 RESID 52 (I): CB 36.623 36.623 37.767 -1.145 RESID 52 (I): H 7.793 7.793 7.677 0.116 RESID 53 (N): N 118.406 118.406 117.070 1.336 RESID 53 (N): HA 4.427 4.427 4.540 -0.113 RESID 53 (N): CA 56.145 56.145 54.864 1.281 RESID 53 (N): CB 38.100 38.100 38.781 -0.681 RESID 53 (N): H 8.853 8.853 7.668 1.185 RESID 54 (E): N 116.393 116.393 117.031 -0.638 RESID 54 (E): HA 4.064 4.064 4.381 -0.317 RESID 54 (E): CA 59.025 59.025 56.928 2.097 RESID 54 (E): CB 30.347 30.347 29.640 0.707 RESID 54 (E): H 7.723 7.723 7.663 0.060 RESID 55 (V): N 112.052 112.052 117.740 -5.688 RESID 55 (V): HA 4.206 4.206 4.144 0.062 RESID 55 (V): CA 60.952 60.952 63.226 -2.274 RESID 55 (V): CB 33.117 33.117 34.004 -0.887 RESID 55 (V): H 7.154 7.154 7.278 -0.124 RESID 56 (D): N 121.462 121.462 121.545 -0.083 RESID 56 (D): HA 4.483 4.483 4.621 -0.138 RESID 56 (D): CA 53.871 53.871 54.161 -0.290 RESID 56 (D): CB 40.414 40.414 40.971 -0.557 RESID 56 (D): H 7.652 7.652 8.163 -0.511 RESID 57 (A): N 131.294 131.294 129.193 2.101 RESID 57 (A): HA 4.216 4.216 4.178 0.038 RESID 57 (A): CA 54.533 54.533 53.903 0.630 RESID 57 (A): CB 19.810 19.810 19.158 0.652 RESID 57 (A): H 8.067 8.067 8.068 -0.001 RESID 58 (D): N 113.873 113.873 116.090 -2.217 RESID 58 (D): HA 4.652 4.652 4.498 0.154 RESID 58 (D): CA 52.885 52.885 53.672 -0.787 RESID 58 (D): CB 39.916 39.916 39.962 -0.045 RESID 58 (D): H 8.236 8.236 8.005 0.231 RESID 59 (G): N 108.338 108.338 109.627 -1.289 RESID 59 (G): CA 47.252 47.252 45.581 1.671 RESID 59 (G): H 7.574 7.574 7.758 -0.184 RESID 60 (N): N 118.885 118.885 119.032 -0.147 RESID 60 (N): HA 4.628 4.628 4.802 -0.174 RESID 60 (N): CA 52.889 52.889 52.842 0.047 RESID 60 (N): CB 37.683 37.683 40.145 -2.462 RESID 60 (N): H 8.167 8.167 9.409 -1.242 RESID 61 (G): N 113.590 113.590 110.765 2.825 RESID 61 (G): CA 45.648 45.648 45.896 -0.248 RESID 61 (G): H 10.620 10.620 8.961 1.659 RESID 62 (T): N 108.235 108.235 113.324 -5.089 RESID 62 (T): HA 4.822 4.822 4.995 -0.173 RESID 62 (T): CA 59.531 59.531 61.275 -1.744 RESID 62 (T): CB 72.479 72.479 72.356 0.122 RESID 62 (T): H 7.671 7.671 7.848 -0.177 RESID 63 (I): N 124.438 124.438 124.675 -0.237 RESID 63 (I): HA 5.357 5.357 4.672 0.685 RESID 63 (I): CA 58.123 58.123 60.091 -1.968 RESID 63 (I): CB 38.406 38.406 40.135 -1.729 RESID 63 (I): H 8.816 8.816 8.402 0.414 RESID 64 (D): N 128.393 128.393 128.880 -0.487 RESID 64 (D): HA 5.455 5.455 4.619 0.836 RESID 64 (D): CA 51.924 51.924 53.380 -1.456 RESID 64 (D): CB 42.237 42.237 43.570 -1.333 RESID 64 (D): H 8.811 8.811 9.268 -0.457 RESID 65 (F): N 118.159 118.159 118.799 -0.640 RESID 65 (F): HA 3.993 3.993 4.361 -0.368 RESID 65 (F): CA 63.050 63.050 63.808 -0.758 RESID 65 (F): CB 35.932 35.932 36.673 -0.741 RESID 65 (F): H 8.926 8.926 8.988 -0.062 RESID 66 (P): HA 3.827 3.827 4.285 -0.458 RESID 66 (P): CA 66.950 66.950 66.051 0.899 RESID 66 (P): CB 30.758 30.758 31.193 -0.435 RESID 67 (E): N 117.916 117.916 117.981 -0.065 RESID 67 (E): HA 3.988 3.988 4.110 -0.122 RESID 67 (E): CA 59.100 59.100 59.396 -0.296 RESID 67 (E): CB 29.855 29.855 29.136 0.719 RESID 67 (E): H 8.267 8.267 8.287 -0.020 RESID 68 (F): N 123.365 123.365 121.763 1.602 RESID 68 (F): HA 3.632 3.632 4.157 -0.525 RESID 68 (F): CA 61.413 61.413 61.586 -0.173 RESID 68 (F): CB 40.628 40.628 39.129 1.499 RESID 68 (F): H 8.631 8.631 8.395 0.236 RESID 69 (L): N 120.250 120.250 117.648 2.602 RESID 69 (L): HA 3.304 3.304 3.802 -0.498 RESID 69 (L): CA 57.940 57.940 57.901 0.039 RESID 69 (L): CB 41.342 41.342 41.455 -0.113 RESID 69 (L): H 9.006 9.006 7.762 1.244 RESID 70 (T): N 114.585 114.585 111.857 2.728 RESID 70 (T): HA 3.640 3.640 4.102 -0.462 RESID 70 (T): CA 66.819 66.819 65.019 1.800 RESID 70 (T): CB 68.615 68.615 68.871 -0.256 RESID 70 (T): H 7.671 7.671 7.207 0.464 RESID 71 (M): N 120.319 120.319 123.154 -2.835 RESID 71 (M): HA 3.825 3.825 4.103 -0.278 RESID 71 (M): CA 58.513 58.513 57.971 0.542 RESID 71 (M): CB 30.796 30.796 32.334 -1.538 RESID 71 (M): H 7.095 7.095 8.513 -1.418 RESID 72 (M): N 118.715 118.715 116.267 2.448 RESID 72 (M): HA 3.802 3.802 4.039 -0.237 RESID 72 (M): CA 56.247 56.247 54.816 1.431 RESID 72 (M): CB 30.368 30.368 31.317 -0.949 RESID 72 (M): H 8.004 8.004 7.617 0.387 RESID 73 (A): N 121.244 121.244 118.713 2.531 RESID 73 (A): HA 4.028 4.028 4.403 -0.375 RESID 73 (A): CA 54.594 54.594 51.663 2.931 RESID 73 (A): CB 18.233 18.233 19.194 -0.961 RESID 73 (A): H 8.298 8.298 6.879 1.419 RESID 74 (R): N 116.638 116.638 120.896 -4.258 RESID 74 (R): HA 4.086 4.086 4.553 -0.467 RESID 74 (R): CA 58.442 58.442 54.998 3.444 RESID 74 (R): CB 30.239 30.239 29.755 0.484 RESID 74 (R): H 7.378 7.378 7.427 -0.049 RESID 75 (K): N 118.910 118.910 121.675 -2.765 RESID 75 (K): HA 4.208 4.208 4.380 -0.172 RESID 75 (K): CA 57.508 57.508 55.767 1.742 RESID 75 (K): CB 32.532 32.532 33.095 -0.563 RESID 75 (K): H 7.779 7.779 8.146 -0.367 RESID 76 (M): N 117.825 117.825 120.058 -2.233 RESID 76 (M): HA 4.353 4.353 4.498 -0.145 RESID 76 (M): CA 56.880 56.880 55.312 1.568 RESID 76 (M): CB 32.784 32.784 33.714 -0.930 RESID 76 (M): H 7.789 7.789 8.276 -0.487 RESID 77 (K): N 119.283 119.283 120.899 -1.616 RESID 77 (K): HA 4.355 4.355 4.457 -0.102 RESID 77 (K): CA 56.490 56.490 56.239 0.251 RESID 77 (K): CB 33.115 33.115 32.666 0.450 RESID 77 (K): H 7.711 7.711 8.522 -0.811 RESID 78 (D): N 121.107 121.107 119.788 1.319 RESID 78 (D): HA 4.695 4.695 4.778 -0.083 RESID 78 (D): CA 54.680 54.680 53.424 1.256 RESID 78 (D): CB 41.207 41.207 41.984 -0.777 RESID 78 (D): H 8.089 8.089 7.753 0.336 RESID 79 (T): N 112.761 112.761 116.403 -3.642 RESID 79 (T): HA 4.390 4.390 4.327 0.063 RESID 79 (T): CA 61.469 61.469 62.988 -1.519 RESID 79 (T): CB 70.178 70.178 69.120 1.058 RESID 79 (T): H 7.935 7.935 8.171 -0.236 N HA C CA CB H RESID 3 (Q): -1.826 -0.059 ----- -0.854 -0.457 -0.292 RESID 4 (L): -0.060 0.149 ----- 0.005 3.469 -0.306 RESID 5 (T): -3.212 0.515 ----- -2.450 1.692 1.089 RESID 6 (E): 1.276 -0.251 ----- 2.955 0.260 0.261 RESID 7 (E): 0.767 -0.277 ----- 2.735 -0.603 0.410 RESID 8 (Q): 2.118 -0.349 ----- 2.198 -0.282 -0.435 RESID 9 (I): -0.952 -0.275 ----- 1.386 0.140 0.671 RESID 10 (A): 0.950 0.085 ----- 0.618 -0.366 -0.223 RESID 11 (E): 2.954 0.041 ----- 1.824 -0.031 0.228 RESID 12 (F): 1.208 0.447 ----- -0.337 -1.665 1.087 RESID 13 (K): 4.724 -0.345 ----- 0.994 -0.116 1.054 RESID 14 (E): 0.909 -0.093 ----- 1.815 -0.079 0.148 RESID 15 (A): 0.599 0.113 ----- 0.850 0.245 0.737 RESID 16 (F): 5.859 -1.161 ----- 4.179 1.890 1.715 RESID 17 (S): -1.343 -0.483 ----- 1.924 -1.772 0.573 RESID 18 (L): -0.577 -0.372 ----- 0.028 -1.088 -0.846 RESID 19 (F): -7.231 -0.061 ----- -0.648 1.962 -0.367 RESID 20 (D): -1.009 0.022 ----- -1.932 -3.257 -0.134 RESID 21 (K): 1.012 -0.421 ----- 1.511 -0.720 -0.763 RESID 22 (D): -3.777 -0.035 ----- -1.657 -2.454 -0.041 RESID 23 (G): 0.211 ----- ----- 2.009 ----- -1.410 RESID 24 (D): 0.632 -0.227 ----- -0.275 -1.246 0.052 RESID 25 (G): 2.492 ----- ----- -0.561 ----- 2.473 RESID 26 (T): -5.688 1.436 ----- -4.204 3.818 0.547 RESID 27 (I): -1.606 0.619 ----- -0.548 3.393 1.629 RESID 28 (T): -5.001 -0.024 ----- -0.530 0.767 -0.173 RESID 29 (T): -3.323 -0.198 ----- 0.164 -0.291 0.213 RESID 30 (K): -2.321 0.051 ----- -0.327 0.447 -0.642 RESID 31 (E): 2.855 -0.090 ----- 1.309 0.261 -0.108 RESID 32 (L): -0.542 -0.282 ----- 1.011 0.008 1.049 RESID 33 (G): 1.319 ----- ----- 1.459 ----- 0.394 RESID 34 (T): 2.599 -0.048 ----- 1.327 0.248 0.370 RESID 35 (V): 0.328 -0.199 ----- 1.389 0.092 0.462 RESID 36 (M): 0.942 0.091 ----- -0.874 -1.314 1.138 RESID 37 (R): -0.554 0.774 ----- -0.450 -0.291 0.037 RESID 38 (S): 4.908 0.013 ----- 1.376 -0.366 0.249 RESID 39 (L): -0.440 -0.179 ----- -1.018 -1.891 0.073 RESID 40 (G): 0.898 ----- ----- 0.373 ----- -0.217 RESID 41 (Q): 0.392 0.733 ----- -1.582 2.079 -0.086 RESID 42 (N): -6.475 ----- ----- 0.116 -0.099 0.068 RESID 43 (P): ----- 0.222 ----- -0.176 -0.938 ----- RESID 44 (T): 0.968 0.337 ----- -0.460 0.745 -0.048 RESID 45 (E): -1.976 -0.024 ----- -0.380 0.420 -0.184 RESID 46 (A): -1.037 -0.029 ----- 0.159 0.136 -0.097 RESID 47 (E): -0.432 -0.006 ----- 0.211 0.273 0.002 RESID 48 (L): -1.330 -0.057 ----- -0.393 0.446 -0.393 RESID 49 (Q): 0.335 -0.164 ----- -0.134 -0.498 0.113 RESID 50 (D): -0.197 0.032 ----- 0.937 -0.372 -0.211 RESID 51 (M): 0.758 -0.120 ----- 1.852 1.503 0.103 RESID 52 (I): -0.624 0.090 ----- 0.680 -1.145 0.116 RESID 53 (N): 1.336 -0.113 ----- 1.281 -0.681 1.185 RESID 54 (E): -0.638 -0.317 ----- 2.097 0.707 0.060 RESID 55 (V): -5.688 0.062 ----- -2.274 -0.887 -0.124 RESID 56 (D): -0.083 -0.138 ----- -0.290 -0.557 -0.511 RESID 57 (A): 2.101 0.038 ----- 0.630 0.652 -0.001 RESID 58 (D): -2.217 0.154 ----- -0.787 -0.045 0.231 RESID 59 (G): -1.289 ----- ----- 1.671 ----- -0.184 RESID 60 (N): -0.147 -0.174 ----- 0.047 -2.462 -1.242 RESID 61 (G): 2.825 ----- ----- -0.248 ----- 1.659 RESID 62 (T): -5.089 -0.173 ----- -1.744 0.122 -0.177 RESID 63 (I): -0.237 0.685 ----- -1.968 -1.729 0.414 RESID 64 (D): -0.487 0.836 ----- -1.456 -1.333 -0.457 RESID 65 (F): -0.640 -0.368 ----- -0.758 -0.741 -0.062 RESID 66 (P): ----- -0.458 ----- 0.899 -0.435 ----- RESID 67 (E): -0.065 -0.122 ----- -0.296 0.719 -0.020 RESID 68 (F): 1.602 -0.525 ----- -0.173 1.499 0.236 RESID 69 (L): 2.602 -0.498 ----- 0.039 -0.113 1.244 RESID 70 (T): 2.728 -0.462 ----- 1.800 -0.256 0.464 RESID 71 (M): -2.835 -0.278 ----- 0.542 -1.538 -1.418 RESID 72 (M): 2.448 -0.237 ----- 1.431 -0.949 0.387 RESID 73 (A): 2.531 -0.375 ----- 2.931 -0.961 1.419 RESID 74 (R): -4.258 -0.467 ----- 3.444 0.484 -0.049 RESID 75 (K): -2.765 -0.172 ----- 1.742 -0.563 -0.367 RESID 76 (M): -2.233 -0.145 ----- 1.568 -0.930 -0.487 RESID 77 (K): -1.616 -0.102 ----- 0.251 0.450 -0.811 RESID 78 (D): 1.319 -0.083 ----- 1.256 -0.777 0.336 RESID 79 (T): -3.642 0.063 ----- -1.519 1.058 -0.236 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 76 Average Difference: 0.350 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 83 Average Difference: 0.014 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 78 Average Difference: -0.367 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 72 Average Difference: 0.072 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 76 Average Difference: -0.147 +/- 0.702 ppm