For BMRB entry 18707: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.690 0.377 RESID 23 (N): CA 52.614 52.614 53.754 -1.140 RESID 23 (N): CB 38.870 38.870 38.226 0.644 RESID 24 (V): N 118.307 118.307 119.073 -0.766 RESID 24 (V): HA 4.899 4.899 4.695 0.204 RESID 24 (V): CA 60.235 60.235 60.500 -0.265 RESID 24 (V): CB 34.772 34.772 34.371 0.401 RESID 24 (V): H 8.277 8.277 7.707 0.570 RESID 25 (R): N 124.399 124.399 126.742 -2.343 RESID 25 (R): HA 4.520 4.520 4.601 -0.081 RESID 25 (R): CA 54.274 54.274 55.224 -0.950 RESID 25 (R): CB 32.880 32.880 31.816 1.064 RESID 25 (R): H 8.950 8.950 8.546 0.404 RESID 26 (L): N 124.758 124.758 125.184 -0.426 RESID 26 (L): HA 5.019 5.019 4.453 0.566 RESID 26 (L): CA 53.691 53.691 54.851 -1.160 RESID 26 (L): CB 43.020 43.020 42.254 0.766 RESID 26 (L): H 8.709 8.709 8.532 0.177 RESID 27 (Q): N 126.150 126.150 124.653 1.497 RESID 27 (Q): HA 4.572 4.572 4.514 0.058 RESID 27 (Q): CA 54.274 54.274 55.408 -1.134 RESID 27 (Q): CB 31.457 31.457 30.391 1.066 RESID 27 (Q): H 8.898 8.898 8.265 0.633 RESID 28 (V): N 123.821 123.821 120.342 3.479 RESID 28 (V): HA 4.757 4.757 4.911 -0.154 RESID 28 (V): CA 61.077 61.077 60.305 0.772 RESID 28 (V): CB 32.758 32.758 33.869 -1.111 RESID 28 (V): H 8.598 8.598 8.338 0.260 RESID 29 (E): N 126.682 126.682 123.288 3.394 RESID 29 (E): HA 4.675 4.675 4.622 0.053 RESID 29 (E): CA 54.792 54.792 56.147 -1.355 RESID 29 (E): CB 33.113 33.113 33.389 -0.276 RESID 29 (E): H 9.063 9.063 8.528 0.535 RESID 30 (G): N 106.575 106.575 111.175 -4.600 RESID 30 (G): CA 44.490 44.490 45.095 -0.605 RESID 30 (G): H 8.558 8.558 8.675 -0.117 RESID 31 (L): N 115.112 115.112 118.236 -3.124 RESID 31 (L): HA 4.650 4.650 4.781 -0.131 RESID 31 (L): CA 52.459 52.459 53.494 -1.035 RESID 31 (L): CB 44.360 44.360 45.707 -1.347 RESID 31 (L): H 7.922 7.922 7.716 0.206 RESID 32 (S): N 111.976 111.976 114.280 -2.304 RESID 32 (S): HA 4.656 4.656 4.821 -0.165 RESID 32 (S): CA 56.950 56.950 58.088 -1.138 RESID 32 (S): CB 65.743 65.743 66.580 -0.837 RESID 32 (S): H 7.972 7.972 8.413 -0.441 RESID 33 (G): N 107.294 107.294 110.999 -3.705 RESID 33 (G): CA 46.663 46.663 46.566 0.097 RESID 33 (G): H 8.850 8.850 8.449 0.401 RESID 34 (Q): HA 3.815 3.815 4.269 -0.454 RESID 34 (Q): CA 57.917 57.917 57.677 0.240 RESID 34 (Q): CB 28.544 28.544 28.552 -0.007 RESID 35 (L): N 117.563 117.563 119.393 -1.830 RESID 35 (L): HA 3.751 3.751 4.164 -0.413 RESID 35 (L): CA 59.717 59.717 58.029 1.688 RESID 35 (L): CB 42.027 42.027 41.786 0.241 RESID 35 (L): H 7.712 7.712 8.615 -0.903 RESID 36 (E): N 116.196 116.196 119.181 -2.985 RESID 36 (E): HA 3.388 3.388 4.010 -0.622 RESID 36 (E): CA 59.263 59.263 59.400 -0.137 RESID 36 (E): CB 28.614 28.614 29.182 -0.568 RESID 36 (E): H 6.729 6.729 7.887 -1.158 RESID 37 (K): N 116.536 116.536 119.016 -2.480 RESID 37 (K): HA 3.734 3.734 4.044 -0.310 RESID 37 (K): CA 60.010 60.010 58.680 1.330 RESID 37 (K): CB 32.521 32.521 31.817 0.704 RESID 37 (K): H 7.593 7.593 7.693 -0.100 RESID 38 (N): N 117.400 117.400 118.596 -1.196 RESID 38 (N): HA 4.299 4.299 4.491 -0.192 RESID 38 (N): CA 56.312 56.312 56.663 -0.351 RESID 38 (N): CB 38.312 38.312 38.599 -0.287 RESID 38 (N): H 8.376 8.376 7.699 0.677 RESID 39 (V): N 117.957 117.957 119.681 -1.724 RESID 39 (V): HA 3.431 3.431 3.660 -0.229 RESID 39 (V): CA 67.475 67.475 66.723 0.752 RESID 39 (V): CB 31.404 31.404 31.404 0.000 RESID 39 (V): H 7.836 7.836 8.132 -0.296 RESID 40 (R): N 118.278 118.278 120.471 -2.193 RESID 40 (R): HA 3.725 3.725 3.861 -0.136 RESID 40 (R): CA 60.149 60.149 60.011 0.138 RESID 40 (R): CB 29.242 29.242 29.910 -0.668 RESID 40 (R): H 8.620 8.620 7.814 0.806 RESID 41 (A): N 118.911 118.911 120.993 -2.082 RESID 41 (A): HA 4.076 4.076 4.018 0.058 RESID 41 (A): CA 55.126 55.126 55.143 -0.017 RESID 41 (A): CB 17.590 17.590 18.067 -0.477 RESID 41 (A): H 7.735 7.735 7.733 0.002 RESID 42 (Q): N 115.896 115.896 118.017 -2.121 RESID 42 (Q): HA 3.967 3.967 4.011 -0.044 RESID 42 (Q): CA 57.496 57.496 58.026 -0.530 RESID 42 (Q): CB 28.474 28.474 28.101 0.373 RESID 42 (Q): H 7.494 7.494 7.671 -0.177 RESID 43 (L): N 116.448 116.448 119.235 -2.787 RESID 43 (L): HA 3.941 3.941 4.001 -0.060 RESID 43 (L): CA 56.447 56.447 57.854 -1.407 RESID 43 (L): CB 41.312 41.312 41.228 0.084 RESID 43 (L): H 8.134 8.134 8.703 -0.569 RESID 44 (S): N 113.000 113.000 112.237 0.763 RESID 44 (S): HA 4.166 4.166 4.383 -0.217 RESID 44 (S): CA 61.545 61.545 60.459 1.086 RESID 44 (S): CB 63.219 63.219 63.549 -0.330 RESID 44 (S): H 7.691 7.691 7.787 -0.096 RESID 45 (T): N 108.296 108.296 116.422 -8.126 RESID 45 (T): HA 4.240 4.240 4.225 0.015 RESID 45 (T): CA 62.382 62.382 63.521 -1.139 RESID 45 (T): CB 69.219 69.219 69.074 0.145 RESID 45 (T): H 7.271 7.271 7.542 -0.271 RESID 46 (I): N 120.851 120.851 120.782 0.069 RESID 46 (I): HA 3.933 3.933 3.732 0.201 RESID 46 (I): CA 61.202 61.202 62.147 -0.945 RESID 46 (I): CB 37.915 37.915 38.505 -0.590 RESID 46 (I): H 7.346 7.346 7.477 -0.131 RESID 47 (E): N 124.953 124.953 122.663 2.290 RESID 47 (E): HA 4.148 4.148 4.057 0.091 RESID 47 (E): CA 57.568 57.568 58.189 -0.621 RESID 47 (E): CB 29.660 29.660 28.840 0.820 RESID 47 (E): H 8.585 8.585 8.370 0.215 RESID 48 (S): N 113.509 113.509 114.057 -0.548 RESID 48 (S): HA 4.459 4.459 4.609 -0.150 RESID 48 (S): CA 58.335 58.335 60.503 -2.168 RESID 48 (S): CB 64.392 64.392 62.791 1.601 RESID 48 (S): H 8.270 8.270 8.267 0.003 RESID 49 (D): N 120.262 120.262 122.350 -2.088 RESID 49 (D): HA 4.788 4.788 4.634 0.154 RESID 49 (D): CA 54.149 54.149 53.870 0.279 RESID 49 (D): CB 41.691 41.691 39.610 2.081 RESID 49 (D): H 7.839 7.839 8.117 -0.278 RESID 50 (E): N 118.642 118.642 118.121 0.521 RESID 50 (E): HA 3.978 3.978 4.095 -0.117 RESID 50 (E): CA 56.307 56.307 57.423 -1.117 RESID 50 (E): CB 28.404 28.404 28.244 0.161 RESID 50 (E): H 8.280 8.280 8.111 0.169 RESID 51 (V): N 114.289 114.289 116.466 -2.177 RESID 51 (V): HA 4.112 4.112 4.591 -0.479 RESID 51 (V): CA 60.289 60.289 60.136 0.153 RESID 51 (V): CB 33.986 33.986 34.713 -0.727 RESID 51 (V): H 8.089 8.089 7.896 0.193 RESID 52 (T): N 118.021 118.021 118.340 -0.319 RESID 52 (T): HA 4.459 4.459 4.698 -0.239 RESID 52 (T): CA 59.034 59.034 60.599 -1.565 RESID 52 (T): CB 69.943 69.943 68.617 1.326 RESID 52 (T): H 8.187 8.187 8.403 -0.216 RESID 53 (P): HA 4.290 4.290 4.212 0.078 RESID 53 (P): CA 62.049 62.049 62.879 -0.830 RESID 53 (P): CB 28.420 28.420 31.697 -3.277 RESID 54 (D): N 122.987 122.987 122.807 0.180 RESID 54 (D): HA 4.448 4.448 4.814 -0.366 RESID 54 (D): CA 53.160 53.160 52.716 0.444 RESID 54 (D): CB 41.971 41.971 44.092 -2.121 RESID 54 (D): H 8.472 8.472 7.991 0.481 RESID 55 (R): HA 3.715 3.715 4.040 -0.325 RESID 55 (R): CA 59.800 59.800 59.698 0.102 RESID 55 (R): CB 29.590 29.590 29.814 -0.224 RESID 56 (R): N 118.544 118.544 118.526 0.018 RESID 56 (R): HA 3.976 3.976 4.203 -0.227 RESID 56 (R): CA 58.824 58.824 58.065 0.759 RESID 56 (R): CB 29.451 29.451 29.076 0.375 RESID 56 (R): H 7.692 7.692 7.927 -0.235 RESID 57 (F): N 120.808 120.808 122.374 -1.566 RESID 57 (F): HA 4.062 4.062 4.227 -0.165 RESID 57 (F): CA 61.824 61.824 60.547 1.277 RESID 57 (F): CB 39.846 39.846 39.039 0.807 RESID 57 (F): H 7.980 7.980 8.100 -0.120 RESID 58 (R): N 114.717 114.717 119.179 -4.462 RESID 58 (R): HA 2.948 2.948 3.718 -0.770 RESID 58 (R): CA 60.079 60.079 59.292 0.787 RESID 58 (R): CB 29.521 29.521 29.550 -0.029 RESID 58 (R): H 8.245 8.245 8.746 -0.501 RESID 59 (A): N 118.286 118.286 121.855 -3.569 RESID 59 (A): HA 4.019 4.019 4.039 -0.020 RESID 59 (A): CA 54.908 54.908 55.183 -0.275 RESID 59 (A): CB 17.844 17.844 18.408 -0.564 RESID 59 (A): H 7.677 7.677 7.539 0.138 RESID 60 (R): N 116.909 116.909 119.043 -2.134 RESID 60 (R): HA 3.969 3.969 3.911 0.058 RESID 60 (R): CA 58.963 58.963 59.235 -0.272 RESID 60 (R): CB 29.869 29.869 29.866 0.003 RESID 60 (R): H 7.391 7.391 7.697 -0.306 RESID 61 (V): N 119.623 119.623 120.173 -0.550 RESID 61 (V): HA 3.120 3.120 3.397 -0.277 RESID 61 (V): CA 66.638 66.638 67.315 -0.677 RESID 61 (V): CB 31.125 31.125 31.245 -0.120 RESID 61 (V): H 7.648 7.648 7.681 -0.033 RESID 62 (D): N 119.195 119.195 120.001 -0.806 RESID 62 (D): HA 3.990 3.990 4.562 -0.572 RESID 62 (D): CA 58.475 58.475 57.895 0.579 RESID 62 (D): CB 43.056 43.056 40.778 2.278 RESID 62 (D): H 8.613 8.613 7.856 0.757 RESID 63 (D): N 114.273 114.273 119.578 -5.305 RESID 63 (D): HA 4.160 4.160 4.353 -0.193 RESID 63 (D): CA 57.707 57.707 57.504 0.203 RESID 63 (D): CB 41.242 41.242 41.090 0.152 RESID 63 (D): H 8.073 8.073 8.437 -0.364 RESID 64 (A): N 119.771 119.771 123.157 -3.386 RESID 64 (A): HA 4.049 4.049 3.970 0.079 RESID 64 (A): CA 55.056 55.056 55.258 -0.202 RESID 64 (A): CB 18.706 18.706 18.495 0.211 RESID 64 (A): H 7.623 7.623 7.493 0.130 RESID 65 (I): N 116.385 116.385 119.685 -3.300 RESID 65 (I): HA 3.397 3.397 3.578 -0.181 RESID 65 (I): CA 65.801 65.801 66.404 -0.603 RESID 65 (I): CB 37.753 37.753 37.812 -0.059 RESID 65 (I): H 8.366 8.366 8.162 0.204 RESID 66 (R): N 116.201 116.201 119.776 -3.575 RESID 66 (R): HA 3.630 3.630 3.905 -0.275 RESID 66 (R): CA 60.638 60.638 59.970 0.668 RESID 66 (R): CB 29.521 29.521 30.043 -0.522 RESID 66 (R): H 8.486 8.486 8.618 -0.132 RESID 67 (E): N 119.373 119.373 119.073 0.300 RESID 67 (E): HA 3.855 3.855 4.069 -0.214 RESID 67 (E): CA 59.382 59.382 59.728 -0.346 RESID 67 (E): CB 29.242 29.242 29.418 -0.176 RESID 67 (E): H 8.551 8.551 8.457 0.094 RESID 68 (G): N 104.742 104.742 107.253 -2.511 RESID 68 (G): CA 46.963 46.963 46.828 0.135 RESID 68 (G): H 8.013 8.013 8.200 -0.187 RESID 69 (L): N 117.268 117.268 122.407 -5.139 RESID 69 (L): HA 4.092 4.092 4.240 -0.148 RESID 69 (L): CA 57.216 57.216 57.114 0.102 RESID 69 (L): CB 40.852 40.852 42.026 -1.174 RESID 69 (L): H 7.885 7.885 8.762 -0.877 RESID 70 (K): N 121.607 121.607 119.532 2.075 RESID 70 (K): HA 3.296 3.296 4.216 -0.920 RESID 70 (K): CA 59.940 59.940 58.676 1.264 RESID 70 (K): CB 31.753 31.753 32.468 -0.715 RESID 70 (K): H 8.386 8.386 8.418 -0.032 RESID 71 (A): N 117.804 117.804 119.915 -2.111 RESID 71 (A): HA 4.020 4.020 4.338 -0.318 RESID 71 (A): CA 54.289 54.289 52.379 1.910 RESID 71 (A): CB 18.427 18.427 19.613 -1.186 RESID 71 (A): H 6.983 6.983 7.252 -0.269 RESID 72 (L): N 113.601 113.601 114.370 -0.769 RESID 72 (L): HA 4.356 4.356 4.560 -0.204 RESID 72 (L): CA 53.870 53.870 53.400 0.470 RESID 72 (L): CB 43.126 43.126 41.809 1.317 RESID 72 (L): H 7.043 7.043 7.266 -0.223 RESID 73 (G): N 103.009 103.009 104.724 -1.715 RESID 73 (G): CA 44.800 44.800 44.538 0.262 RESID 73 (G): H 7.435 7.435 7.705 -0.270 RESID 74 (Y): N 119.206 119.206 118.884 0.322 RESID 74 (Y): HA 4.522 4.522 5.036 -0.514 RESID 74 (Y): CA 57.498 57.498 55.864 1.634 RESID 74 (Y): CB 37.195 37.195 40.670 -3.475 RESID 74 (Y): H 7.369 7.369 7.764 -0.395 RESID 75 (Y): N 120.134 120.134 119.084 1.050 RESID 75 (Y): HA 4.170 4.170 4.694 -0.524 RESID 75 (Y): CA 58.265 58.265 59.390 -1.125 RESID 75 (Y): CB 38.939 38.939 40.910 -1.971 RESID 75 (Y): H 8.884 8.884 8.958 -0.074 RESID 76 (Q): N 120.184 120.184 115.913 4.271 RESID 76 (Q): HA 4.856 4.856 4.786 0.070 RESID 76 (Q): CA 53.602 53.602 53.902 -0.300 RESID 76 (Q): CB 29.782 29.782 29.960 -0.179 RESID 76 (Q): H 9.792 9.792 8.425 1.367 RESID 77 (P): HA 4.598 4.598 4.212 0.386 RESID 77 (P): CA 63.707 63.707 63.314 0.393 RESID 77 (P): CB 33.777 33.777 31.581 2.196 RESID 78 (T): N 112.352 112.352 122.301 -9.949 RESID 78 (T): HA 4.390 4.390 4.202 0.188 RESID 78 (T): CA 61.963 61.963 63.940 -1.977 RESID 78 (T): CB 70.824 70.824 68.604 2.220 RESID 78 (T): H 8.423 8.423 8.143 0.280 RESID 79 (I): N 124.666 124.666 128.675 -4.009 RESID 79 (I): HA 4.324 4.324 4.531 -0.207 RESID 79 (I): CA 60.986 60.986 60.208 0.778 RESID 79 (I): CB 40.335 40.335 39.277 1.058 RESID 79 (I): H 8.584 8.584 7.856 0.728 RESID 80 (E): N 125.820 125.820 125.927 -0.107 RESID 80 (E): HA 4.485 4.485 3.984 0.501 RESID 80 (E): CA 53.999 53.999 53.939 0.060 RESID 80 (E): CB 33.089 33.089 32.153 0.936 RESID 80 (E): H 8.375 8.375 8.329 0.046 RESID 81 (F): N 120.215 120.215 114.999 5.216 RESID 81 (F): HA 5.522 5.522 5.044 0.478 RESID 81 (F): CA 57.359 57.359 56.855 0.504 RESID 81 (F): CB 42.149 42.149 42.953 -0.804 RESID 81 (F): H 8.916 8.916 8.182 0.734 RESID 82 (D): N 120.518 120.518 122.214 -1.696 RESID 82 (D): HA 4.641 4.641 4.827 -0.186 RESID 82 (D): CA 53.521 53.521 53.439 0.082 RESID 82 (D): CB 43.335 43.335 42.743 0.592 RESID 82 (D): H 9.110 9.110 8.409 0.701 RESID 83 (L): N 126.131 126.131 125.276 0.855 RESID 83 (L): HA 4.710 4.710 4.461 0.249 RESID 83 (L): CA 54.079 54.079 55.584 -1.505 RESID 83 (L): CB 42.092 42.092 43.287 -1.195 RESID 83 (L): H 8.399 8.399 8.596 -0.197 RESID 84 (R): N 127.832 127.832 124.180 3.652 RESID 84 (R): HA 4.404 4.404 4.771 -0.367 RESID 84 (R): CA 53.055 53.055 53.068 -0.013 RESID 84 (R): CB 27.379 27.379 29.904 -2.525 RESID 84 (R): H 8.719 8.719 9.222 -0.503 RESID 85 (P): HA 4.514 4.514 4.250 0.264 RESID 85 (P): CA 61.521 61.521 65.629 -4.108 RESID 85 (P): CB 30.243 30.243 30.426 -0.183 RESID 86 (P): HA 4.521 4.521 4.785 -0.264 RESID 86 (P): CA 61.448 61.448 60.002 1.446 RESID 86 (P): CB 30.316 30.316 30.999 -0.683 RESID 87 (P): HA 4.566 4.566 4.438 0.128 RESID 87 (P): CA 61.727 61.727 62.664 -0.937 RESID 87 (P): CB 32.661 32.661 32.574 0.087 RESID 88 (K): N 118.637 118.637 116.950 1.687 RESID 88 (K): HA 3.874 3.874 4.348 -0.474 RESID 88 (K): CA 58.684 58.684 57.700 0.984 RESID 88 (K): CB 32.102 32.102 32.538 -0.435 RESID 88 (K): H 8.559 8.559 8.194 0.365 RESID 89 (K): N 113.907 113.907 120.907 -7.000 RESID 89 (K): HA 4.316 4.316 4.490 -0.174 RESID 89 (K): CA 55.360 55.360 55.748 -0.388 RESID 89 (K): CB 34.875 34.875 33.453 1.422 RESID 89 (K): H 7.553 7.553 8.178 -0.625 RESID 90 (G): N 108.871 108.871 107.100 1.771 RESID 90 (G): CA 43.893 43.893 45.173 -1.280 RESID 90 (G): H 8.417 8.417 7.462 0.955 RESID 91 (R): N 117.000 117.000 118.798 -1.798 RESID 91 (R): HA 4.116 4.116 4.471 -0.354 RESID 91 (R): CA 56.242 56.242 57.463 -1.221 RESID 91 (R): CB 31.823 31.823 32.606 -0.783 RESID 91 (R): H 8.291 8.291 8.347 -0.056 RESID 92 (Q): N 121.361 121.361 117.283 4.078 RESID 92 (Q): HA 4.261 4.261 4.853 -0.592 RESID 92 (Q): CA 55.196 55.196 55.089 0.107 RESID 92 (Q): CB 29.242 29.242 33.572 -4.330 RESID 92 (Q): H 8.374 8.374 7.395 0.979 RESID 93 (V): N 126.074 126.074 119.830 6.244 RESID 93 (V): HA 4.390 4.390 4.528 -0.138 RESID 93 (V): CA 62.312 62.312 59.555 2.757 RESID 93 (V): CB 33.710 33.710 34.673 -0.963 RESID 93 (V): H 8.786 8.786 8.504 0.282 RESID 94 (L): N 126.555 126.555 126.337 0.218 RESID 94 (L): HA 4.848 4.848 4.713 0.135 RESID 94 (L): CA 53.172 53.172 53.674 -0.502 RESID 94 (L): CB 44.312 44.312 44.315 -0.003 RESID 94 (L): H 8.490 8.490 8.465 0.025 RESID 95 (I): N 125.964 125.964 126.369 -0.405 RESID 95 (I): HA 4.693 4.693 4.186 0.507 RESID 95 (I): CA 60.010 60.010 61.497 -1.487 RESID 95 (I): CB 39.219 39.219 38.782 0.437 RESID 95 (I): H 8.854 8.854 8.334 0.520 RESID 96 (A): N 128.118 128.118 127.890 0.228 RESID 96 (A): HA 4.485 4.485 5.427 -0.942 RESID 96 (A): CA 49.684 49.684 50.836 -1.152 RESID 96 (A): CB 20.032 20.032 21.994 -1.962 RESID 96 (A): H 8.740 8.740 8.513 0.227 RESID 97 (K): N 123.492 123.492 124.344 -0.852 RESID 97 (K): HA 4.382 4.382 5.057 -0.675 RESID 97 (K): CA 55.475 55.475 54.963 0.512 RESID 97 (K): CB 32.242 32.242 34.602 -2.360 RESID 97 (K): H 8.949 8.949 8.106 0.843 RESID 98 (V): N 126.648 126.648 124.023 2.625 RESID 98 (V): HA 4.416 4.416 4.488 -0.072 RESID 98 (V): CA 61.335 61.335 59.877 1.458 RESID 98 (V): CB 33.497 33.497 34.660 -1.163 RESID 98 (V): H 8.704 8.704 9.049 -0.344 RESID 99 (T): N 122.549 122.549 123.007 -0.458 RESID 99 (T): HA 4.540 4.540 4.713 -0.173 RESID 99 (T): CA 59.065 59.065 60.827 -1.762 RESID 99 (T): CB 69.827 69.827 69.199 0.628 RESID 99 (T): H 8.824 8.824 7.961 0.863 RESID 100 (P): HA 3.500 3.500 4.591 -1.091 RESID 100 (P): CA 65.382 65.382 63.265 2.117 RESID 100 (P): CB 31.544 31.544 32.822 -1.278 RESID 101 (G): N 100.098 100.098 106.918 -6.820 RESID 101 (G): CA 44.242 44.242 44.765 -0.523 RESID 101 (G): H 7.772 7.772 8.058 -0.286 RESID 102 (V): N 116.731 116.731 122.333 -5.602 RESID 102 (V): HA 3.926 3.926 4.610 -0.684 RESID 102 (V): CA 62.173 62.173 61.515 0.658 RESID 102 (V): CB 33.149 33.149 33.982 -0.833 RESID 102 (V): H 8.178 8.178 8.031 0.147 RESID 103 (L): N 127.188 127.188 123.618 3.570 RESID 103 (L): HA 3.639 3.639 4.961 -1.322 RESID 103 (L): CA 54.289 54.289 54.036 0.253 RESID 103 (L): CB 42.847 42.847 45.217 -2.370 RESID 103 (L): H 8.235 8.235 8.366 -0.131 RESID 104 (E): N 124.772 124.772 122.472 2.300 RESID 104 (E): HA 4.117 4.117 4.493 -0.376 RESID 104 (E): CA 56.242 56.242 55.696 0.546 RESID 104 (E): CB 30.707 30.707 30.536 0.171 RESID 104 (E): H 8.555 8.555 8.287 0.268 RESID 105 (H): N 119.321 119.321 120.762 -1.441 RESID 105 (H): CA 56.866 56.866 56.000 0.866 RESID 105 (H): CB 30.852 30.852 28.691 2.161 RESID 105 (H): H 8.321 8.321 8.711 -0.390 N HA C CA CB H RESID 24 (V): -0.766 0.204 ----- -0.265 0.401 0.570 RESID 25 (R): -2.343 -0.081 ----- -0.950 1.064 0.404 RESID 26 (L): -0.426 0.566 ----- -1.160 0.766 0.177 RESID 27 (Q): 1.497 0.058 ----- -1.134 1.066 0.633 RESID 28 (V): 3.479 -0.154 ----- 0.772 -1.111 0.260 RESID 29 (E): 3.394 0.053 ----- -1.355 -0.276 0.535 RESID 30 (G): -4.600 ----- ----- -0.605 ----- -0.117 RESID 31 (L): -3.124 -0.131 ----- -1.035 -1.347 0.206 RESID 32 (S): -2.304 -0.165 ----- -1.138 -0.837 -0.441 RESID 33 (G): -3.705 ----- ----- 0.097 ----- 0.401 RESID 34 (Q): ----- -0.454 ----- 0.240 -0.007 ----- RESID 35 (L): -1.830 -0.413 ----- 1.688 0.241 -0.903 RESID 36 (E): -2.985 -0.622 ----- -0.137 -0.568 -1.158 RESID 37 (K): -2.480 -0.310 ----- 1.330 0.704 -0.100 RESID 38 (N): -1.196 -0.192 ----- -0.351 -0.287 0.677 RESID 39 (V): -1.724 -0.229 ----- 0.752 0.000 -0.296 RESID 40 (R): -2.193 -0.136 ----- 0.138 -0.668 0.806 RESID 41 (A): -2.082 0.058 ----- -0.017 -0.477 0.002 RESID 42 (Q): -2.121 -0.044 ----- -0.530 0.373 -0.177 RESID 43 (L): -2.787 -0.060 ----- -1.407 0.084 -0.569 RESID 44 (S): 0.763 -0.217 ----- 1.086 -0.330 -0.096 RESID 45 (T): -8.126 0.015 ----- -1.139 0.145 -0.271 RESID 46 (I): 0.069 0.201 ----- -0.945 -0.590 -0.131 RESID 47 (E): 2.290 0.091 ----- -0.621 0.820 0.215 RESID 48 (S): -0.548 -0.150 ----- -2.168 1.601 0.003 RESID 49 (D): -2.088 0.154 ----- 0.279 2.081 -0.278 RESID 50 (E): 0.521 -0.117 ----- -1.117 0.161 0.169 RESID 51 (V): -2.177 -0.479 ----- 0.153 -0.727 0.193 RESID 52 (T): -0.319 -0.239 ----- -1.565 1.326 -0.216 RESID 53 (P): ----- 0.078 ----- -0.830 -3.277 ----- RESID 54 (D): 0.180 -0.366 ----- 0.444 -2.121 0.481 RESID 55 (R): ----- -0.325 ----- 0.102 -0.224 ----- RESID 56 (R): 0.018 -0.227 ----- 0.759 0.375 -0.235 RESID 57 (F): -1.566 -0.165 ----- 1.277 0.807 -0.120 RESID 58 (R): -4.462 -0.770 ----- 0.787 -0.029 -0.501 RESID 59 (A): -3.569 -0.020 ----- -0.275 -0.564 0.138 RESID 60 (R): -2.134 0.058 ----- -0.272 0.003 -0.306 RESID 61 (V): -0.550 -0.277 ----- -0.677 -0.120 -0.033 RESID 62 (D): -0.806 -0.572 ----- 0.579 2.278 0.757 RESID 63 (D): -5.305 -0.193 ----- 0.203 0.152 -0.364 RESID 64 (A): -3.386 0.079 ----- -0.202 0.211 0.130 RESID 65 (I): -3.300 -0.181 ----- -0.603 -0.059 0.204 RESID 66 (R): -3.575 -0.275 ----- 0.668 -0.522 -0.132 RESID 67 (E): 0.300 -0.214 ----- -0.346 -0.176 0.094 RESID 68 (G): -2.511 ----- ----- 0.135 ----- -0.187 RESID 69 (L): -5.139 -0.148 ----- 0.102 -1.174 -0.877 RESID 70 (K): 2.075 -0.920 ----- 1.264 -0.715 -0.032 RESID 71 (A): -2.111 -0.318 ----- 1.910 -1.186 -0.269 RESID 72 (L): -0.769 -0.204 ----- 0.470 1.317 -0.223 RESID 73 (G): -1.715 ----- ----- 0.262 ----- -0.270 RESID 74 (Y): 0.322 -0.514 ----- 1.634 -3.475 -0.395 RESID 75 (Y): 1.050 -0.524 ----- -1.125 -1.971 -0.074 RESID 76 (Q): 4.271 0.070 ----- -0.300 -0.179 1.367 RESID 77 (P): ----- 0.386 ----- 0.393 2.196 ----- RESID 78 (T): -9.949 0.188 ----- -1.977 2.220 0.280 RESID 79 (I): -4.009 -0.207 ----- 0.778 1.058 0.728 RESID 80 (E): -0.107 0.501 ----- 0.060 0.936 0.046 RESID 81 (F): 5.216 0.478 ----- 0.504 -0.804 0.734 RESID 82 (D): -1.696 -0.186 ----- 0.082 0.592 0.701 RESID 83 (L): 0.855 0.249 ----- -1.505 -1.195 -0.197 RESID 84 (R): 3.652 -0.367 ----- -0.013 -2.525 -0.503 RESID 85 (P): ----- 0.264 ----- -4.108 -0.183 ----- RESID 86 (P): ----- -0.264 ----- 1.446 -0.683 ----- RESID 87 (P): ----- 0.128 ----- -0.937 0.087 ----- RESID 88 (K): 1.687 -0.474 ----- 0.984 -0.435 0.365 RESID 89 (K): -7.000 -0.174 ----- -0.388 1.422 -0.625 RESID 90 (G): 1.771 ----- ----- -1.280 ----- 0.955 RESID 91 (R): -1.798 -0.354 ----- -1.221 -0.783 -0.056 RESID 92 (Q): 4.078 -0.592 ----- 0.107 -4.330 0.979 RESID 93 (V): 6.244 -0.138 ----- 2.757 -0.963 0.282 RESID 94 (L): 0.218 0.135 ----- -0.502 -0.003 0.025 RESID 95 (I): -0.405 0.507 ----- -1.487 0.437 0.520 RESID 96 (A): 0.228 -0.942 ----- -1.152 -1.962 0.227 RESID 97 (K): -0.852 -0.675 ----- 0.512 -2.360 0.843 RESID 98 (V): 2.625 -0.072 ----- 1.458 -1.163 -0.344 RESID 99 (T): -0.458 -0.173 ----- -1.762 0.628 0.863 RESID 100 (P): ----- -1.091 ----- 2.117 -1.278 ----- RESID 101 (G): -6.820 ----- ----- -0.523 ----- -0.286 RESID 102 (V): -5.602 -0.684 ----- 0.658 -0.833 0.147 RESID 103 (L): 3.570 -1.322 ----- 0.253 -2.370 -0.131 RESID 104 (E): 2.300 -0.376 ----- 0.546 0.171 0.268 RESID 105 (H): -1.441 ----- ----- 0.866 2.161 -0.390 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 74 Average Difference: 1.058 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 88 Average Difference: 0.150 +/- 0.390 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: 1.096 ppm Count: 83 Average Difference: 0.116 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 77 Average Difference: 0.213 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 74 Average Difference: -0.069 +/- 0.476 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.900 0.167 RESID 23 (N): CA 52.614 52.614 53.090 -0.476 RESID 23 (N): CB 38.870 38.870 38.577 0.293 RESID 24 (V): N 118.307 118.307 114.751 3.556 RESID 24 (V): HA 4.899 4.899 4.795 0.104 RESID 24 (V): CA 60.235 60.235 60.062 0.173 RESID 24 (V): CB 34.772 34.772 34.971 -0.199 RESID 24 (V): H 8.277 8.277 7.635 0.642 RESID 25 (R): N 124.399 124.399 121.886 2.513 RESID 25 (R): HA 4.520 4.520 4.684 -0.164 RESID 25 (R): CA 54.274 54.274 55.119 -0.845 RESID 25 (R): CB 32.880 32.880 32.571 0.309 RESID 25 (R): H 8.950 8.950 8.595 0.355 RESID 26 (L): N 124.758 124.758 125.745 -0.987 RESID 26 (L): HA 5.019 5.019 5.034 -0.015 RESID 26 (L): CA 53.691 53.691 54.531 -0.840 RESID 26 (L): CB 43.020 43.020 42.174 0.846 RESID 26 (L): H 8.709 8.709 8.719 -0.010 RESID 27 (Q): N 126.150 126.150 124.274 1.876 RESID 27 (Q): HA 4.572 4.572 4.590 -0.018 RESID 27 (Q): CA 54.274 54.274 55.169 -0.895 RESID 27 (Q): CB 31.457 31.457 31.281 0.176 RESID 27 (Q): H 8.898 8.898 8.347 0.551 RESID 28 (V): N 123.821 123.821 118.799 5.022 RESID 28 (V): HA 4.757 4.757 4.707 0.050 RESID 28 (V): CA 61.077 61.077 61.142 -0.065 RESID 28 (V): CB 32.758 32.758 33.769 -1.011 RESID 28 (V): H 8.598 8.598 8.351 0.247 RESID 29 (E): N 126.682 126.682 126.200 0.482 RESID 29 (E): HA 4.675 4.675 4.627 0.048 RESID 29 (E): CA 54.792 54.792 55.896 -1.104 RESID 29 (E): CB 33.113 33.113 33.679 -0.566 RESID 29 (E): H 9.063 9.063 8.530 0.533 RESID 30 (G): N 106.575 106.575 111.996 -5.421 RESID 30 (G): CA 44.490 44.490 45.433 -0.943 RESID 30 (G): H 8.558 8.558 8.719 -0.161 RESID 31 (L): N 115.112 115.112 118.462 -3.350 RESID 31 (L): HA 4.650 4.650 4.740 -0.090 RESID 31 (L): CA 52.459 52.459 53.601 -1.142 RESID 31 (L): CB 44.360 44.360 45.691 -1.331 RESID 31 (L): H 7.922 7.922 7.594 0.328 RESID 32 (S): N 111.976 111.976 114.251 -2.275 RESID 32 (S): HA 4.656 4.656 5.030 -0.374 RESID 32 (S): CA 56.950 56.950 57.709 -0.759 RESID 32 (S): CB 65.743 65.743 66.268 -0.525 RESID 32 (S): H 7.972 7.972 8.334 -0.362 RESID 33 (G): N 107.294 107.294 111.841 -4.547 RESID 33 (G): CA 46.663 46.663 47.036 -0.373 RESID 33 (G): H 8.850 8.850 8.601 0.249 RESID 34 (Q): HA 3.815 3.815 4.494 -0.679 RESID 34 (Q): CA 57.917 57.917 57.351 0.566 RESID 34 (Q): CB 28.544 28.544 28.652 -0.108 RESID 35 (L): N 117.563 117.563 120.113 -2.550 RESID 35 (L): HA 3.751 3.751 4.225 -0.474 RESID 35 (L): CA 59.717 59.717 58.393 1.324 RESID 35 (L): CB 42.027 42.027 41.648 0.380 RESID 35 (L): H 7.712 7.712 8.605 -0.893 RESID 36 (E): N 116.196 116.196 118.613 -2.417 RESID 36 (E): HA 3.388 3.388 4.030 -0.642 RESID 36 (E): CA 59.263 59.263 59.435 -0.172 RESID 36 (E): CB 28.614 28.614 29.085 -0.471 RESID 36 (E): H 6.729 6.729 7.922 -1.193 RESID 37 (K): N 116.536 116.536 119.376 -2.840 RESID 37 (K): HA 3.734 3.734 4.079 -0.345 RESID 37 (K): CA 60.010 60.010 58.754 1.256 RESID 37 (K): CB 32.521 32.521 31.779 0.742 RESID 37 (K): H 7.593 7.593 7.635 -0.042 RESID 38 (N): N 117.400 117.400 118.793 -1.393 RESID 38 (N): HA 4.299 4.299 4.496 -0.197 RESID 38 (N): CA 56.312 56.312 56.431 -0.119 RESID 38 (N): CB 38.312 38.312 39.002 -0.690 RESID 38 (N): H 8.376 8.376 7.779 0.597 RESID 39 (V): N 117.957 117.957 119.910 -1.953 RESID 39 (V): HA 3.431 3.431 4.139 -0.708 RESID 39 (V): CA 67.475 67.475 66.519 0.956 RESID 39 (V): CB 31.404 31.404 31.149 0.255 RESID 39 (V): H 7.836 7.836 8.531 -0.695 RESID 40 (R): N 118.278 118.278 119.625 -1.347 RESID 40 (R): HA 3.725 3.725 3.950 -0.225 RESID 40 (R): CA 60.149 60.149 59.302 0.847 RESID 40 (R): CB 29.242 29.242 29.565 -0.323 RESID 40 (R): H 8.620 8.620 7.840 0.780 RESID 41 (A): N 118.911 118.911 121.275 -2.364 RESID 41 (A): HA 4.076 4.076 4.061 0.015 RESID 41 (A): CA 55.126 55.126 55.032 0.094 RESID 41 (A): CB 17.590 17.590 18.164 -0.574 RESID 41 (A): H 7.735 7.735 7.865 -0.130 RESID 42 (Q): N 115.896 115.896 118.143 -2.247 RESID 42 (Q): HA 3.967 3.967 4.004 -0.037 RESID 42 (Q): CA 57.496 57.496 58.817 -1.321 RESID 42 (Q): CB 28.474 28.474 28.505 -0.031 RESID 42 (Q): H 7.494 7.494 7.763 -0.269 RESID 43 (L): N 116.448 116.448 119.427 -2.979 RESID 43 (L): HA 3.941 3.941 3.975 -0.034 RESID 43 (L): CA 56.447 56.447 58.224 -1.776 RESID 43 (L): CB 41.312 41.312 41.557 -0.245 RESID 43 (L): H 8.134 8.134 8.633 -0.499 RESID 44 (S): N 113.000 113.000 111.072 1.928 RESID 44 (S): HA 4.166 4.166 4.404 -0.238 RESID 44 (S): CA 61.545 61.545 60.503 1.042 RESID 44 (S): CB 63.219 63.219 63.316 -0.097 RESID 44 (S): H 7.691 7.691 7.736 -0.045 RESID 45 (T): N 108.296 108.296 116.406 -8.110 RESID 45 (T): HA 4.240 4.240 4.291 -0.051 RESID 45 (T): CA 62.382 62.382 62.421 -0.039 RESID 45 (T): CB 69.219 69.219 69.239 -0.020 RESID 45 (T): H 7.271 7.271 7.180 0.091 RESID 46 (I): N 120.851 120.851 121.042 -0.191 RESID 46 (I): HA 3.933 3.933 3.836 0.097 RESID 46 (I): CA 61.202 61.202 59.446 1.756 RESID 46 (I): CB 37.915 37.915 37.732 0.183 RESID 46 (I): H 7.346 7.346 7.751 -0.405 RESID 47 (E): N 124.953 124.953 122.881 2.072 RESID 47 (E): HA 4.148 4.148 4.019 0.129 RESID 47 (E): CA 57.568 57.568 58.572 -1.004 RESID 47 (E): CB 29.660 29.660 29.024 0.636 RESID 47 (E): H 8.585 8.585 8.547 0.038 RESID 48 (S): N 113.509 113.509 113.520 -0.011 RESID 48 (S): HA 4.459 4.459 4.579 -0.120 RESID 48 (S): CA 58.335 58.335 59.658 -1.323 RESID 48 (S): CB 64.392 64.392 62.749 1.643 RESID 48 (S): H 8.270 8.270 8.119 0.151 RESID 49 (D): N 120.262 120.262 121.685 -1.423 RESID 49 (D): HA 4.788 4.788 4.619 0.169 RESID 49 (D): CA 54.149 54.149 53.507 0.642 RESID 49 (D): CB 41.691 41.691 40.011 1.680 RESID 49 (D): H 7.839 7.839 8.121 -0.282 RESID 50 (E): N 118.642 118.642 117.468 1.174 RESID 50 (E): HA 3.978 3.978 4.048 -0.070 RESID 50 (E): CA 56.307 56.307 56.947 -0.640 RESID 50 (E): CB 28.404 28.404 28.966 -0.562 RESID 50 (E): H 8.280 8.280 7.854 0.426 RESID 51 (V): N 114.289 114.289 117.559 -3.270 RESID 51 (V): HA 4.112 4.112 4.770 -0.658 RESID 51 (V): CA 60.289 60.289 60.776 -0.487 RESID 51 (V): CB 33.986 33.986 35.138 -1.152 RESID 51 (V): H 8.089 8.089 8.067 0.022 RESID 52 (T): N 118.021 118.021 116.677 1.344 RESID 52 (T): HA 4.459 4.459 4.802 -0.343 RESID 52 (T): CA 59.034 59.034 58.749 0.284 RESID 52 (T): CB 69.943 69.943 68.812 1.131 RESID 52 (T): H 8.187 8.187 8.268 -0.081 RESID 53 (P): HA 4.290 4.290 4.193 0.097 RESID 53 (P): CA 62.049 62.049 62.586 -0.537 RESID 53 (P): CB 28.420 28.420 32.139 -3.719 RESID 54 (D): N 122.987 122.987 123.067 -0.080 RESID 54 (D): HA 4.448 4.448 4.786 -0.338 RESID 54 (D): CA 53.160 53.160 52.354 0.806 RESID 54 (D): CB 41.971 41.971 43.659 -1.688 RESID 54 (D): H 8.472 8.472 8.010 0.462 RESID 55 (R): HA 3.715 3.715 4.065 -0.350 RESID 55 (R): CA 59.800 59.800 59.718 0.082 RESID 55 (R): CB 29.590 29.590 29.829 -0.239 RESID 56 (R): N 118.544 118.544 117.775 0.769 RESID 56 (R): HA 3.976 3.976 4.247 -0.271 RESID 56 (R): CA 58.824 58.824 58.172 0.652 RESID 56 (R): CB 29.451 29.451 29.264 0.187 RESID 56 (R): H 7.692 7.692 8.060 -0.368 RESID 57 (F): N 120.808 120.808 123.906 -3.098 RESID 57 (F): HA 4.062 4.062 4.276 -0.214 RESID 57 (F): CA 61.824 61.824 60.520 1.304 RESID 57 (F): CB 39.846 39.846 38.937 0.909 RESID 57 (F): H 7.980 7.980 8.114 -0.134 RESID 58 (R): N 114.717 114.717 119.127 -4.410 RESID 58 (R): HA 2.948 2.948 3.686 -0.738 RESID 58 (R): CA 60.079 60.079 59.771 0.308 RESID 58 (R): CB 29.521 29.521 30.164 -0.643 RESID 58 (R): H 8.245 8.245 8.714 -0.469 RESID 59 (A): N 118.286 118.286 121.880 -3.594 RESID 59 (A): HA 4.019 4.019 4.064 -0.045 RESID 59 (A): CA 54.908 54.908 55.175 -0.267 RESID 59 (A): CB 17.844 17.844 18.322 -0.478 RESID 59 (A): H 7.677 7.677 7.562 0.115 RESID 60 (R): N 116.909 116.909 119.274 -2.365 RESID 60 (R): HA 3.969 3.969 3.959 0.010 RESID 60 (R): CA 58.963 58.963 59.261 -0.298 RESID 60 (R): CB 29.869 29.869 29.762 0.107 RESID 60 (R): H 7.391 7.391 7.907 -0.516 RESID 61 (V): N 119.623 119.623 119.150 0.473 RESID 61 (V): HA 3.120 3.120 3.602 -0.482 RESID 61 (V): CA 66.638 66.638 65.877 0.761 RESID 61 (V): CB 31.125 31.125 30.532 0.593 RESID 61 (V): H 7.648 7.648 7.780 -0.132 RESID 62 (D): N 119.195 119.195 120.826 -1.631 RESID 62 (D): HA 3.990 3.990 4.625 -0.635 RESID 62 (D): CA 58.475 58.475 58.513 -0.038 RESID 62 (D): CB 43.056 43.056 40.938 2.118 RESID 62 (D): H 8.613 8.613 8.161 0.452 RESID 63 (D): N 114.273 114.273 120.022 -5.749 RESID 63 (D): HA 4.160 4.160 4.335 -0.175 RESID 63 (D): CA 57.707 57.707 57.465 0.242 RESID 63 (D): CB 41.242 41.242 41.181 0.061 RESID 63 (D): H 8.073 8.073 8.423 -0.350 RESID 64 (A): N 119.771 119.771 122.926 -3.155 RESID 64 (A): HA 4.049 4.049 3.984 0.065 RESID 64 (A): CA 55.056 55.056 55.312 -0.256 RESID 64 (A): CB 18.706 18.706 18.311 0.394 RESID 64 (A): H 7.623 7.623 8.203 -0.580 RESID 65 (I): N 116.385 116.385 119.909 -3.524 RESID 65 (I): HA 3.397 3.397 4.079 -0.682 RESID 65 (I): CA 65.801 65.801 65.602 0.200 RESID 65 (I): CB 37.753 37.753 37.879 -0.126 RESID 65 (I): H 8.366 8.366 8.104 0.262 RESID 66 (R): N 116.201 116.201 119.776 -3.575 RESID 66 (R): HA 3.630 3.630 3.898 -0.268 RESID 66 (R): CA 60.638 60.638 59.919 0.719 RESID 66 (R): CB 29.521 29.521 30.044 -0.523 RESID 66 (R): H 8.486 8.486 7.996 0.490 RESID 67 (E): N 119.373 119.373 119.128 0.245 RESID 67 (E): HA 3.855 3.855 4.077 -0.222 RESID 67 (E): CA 59.382 59.382 59.367 0.015 RESID 67 (E): CB 29.242 29.242 29.284 -0.042 RESID 67 (E): H 8.551 8.551 8.494 0.057 RESID 68 (G): N 104.742 104.742 107.428 -2.686 RESID 68 (G): CA 46.963 46.963 46.859 0.104 RESID 68 (G): H 8.013 8.013 8.231 -0.218 RESID 69 (L): N 117.268 117.268 122.753 -5.485 RESID 69 (L): HA 4.092 4.092 4.066 0.026 RESID 69 (L): CA 57.216 57.216 57.327 -0.111 RESID 69 (L): CB 40.852 40.852 41.808 -0.956 RESID 69 (L): H 7.885 7.885 8.922 -1.037 RESID 70 (K): N 121.607 121.607 119.203 2.404 RESID 70 (K): HA 3.296 3.296 4.295 -0.999 RESID 70 (K): CA 59.940 59.940 58.555 1.385 RESID 70 (K): CB 31.753 31.753 32.511 -0.758 RESID 70 (K): H 8.386 8.386 8.391 -0.005 RESID 71 (A): N 117.804 117.804 119.527 -1.723 RESID 71 (A): HA 4.020 4.020 4.325 -0.305 RESID 71 (A): CA 54.289 54.289 52.915 1.374 RESID 71 (A): CB 18.427 18.427 19.397 -0.970 RESID 71 (A): H 6.983 6.983 7.534 -0.551 RESID 72 (L): N 113.601 113.601 117.598 -3.997 RESID 72 (L): HA 4.356 4.356 4.394 -0.038 RESID 72 (L): CA 53.870 53.870 53.994 -0.124 RESID 72 (L): CB 43.126 43.126 42.568 0.558 RESID 72 (L): H 7.043 7.043 7.100 -0.057 RESID 73 (G): N 103.009 103.009 103.839 -0.830 RESID 73 (G): CA 44.800 44.800 44.479 0.321 RESID 73 (G): H 7.435 7.435 7.571 -0.136 RESID 74 (Y): N 119.206 119.206 118.204 1.002 RESID 74 (Y): HA 4.522 4.522 5.033 -0.511 RESID 74 (Y): CA 57.498 57.498 55.770 1.728 RESID 74 (Y): CB 37.195 37.195 41.526 -4.331 RESID 74 (Y): H 7.369 7.369 7.724 -0.355 RESID 75 (Y): N 120.134 120.134 119.205 0.929 RESID 75 (Y): HA 4.170 4.170 4.659 -0.489 RESID 75 (Y): CA 58.265 58.265 59.648 -1.383 RESID 75 (Y): CB 38.939 38.939 40.503 -1.564 RESID 75 (Y): H 8.884 8.884 8.964 -0.080 RESID 76 (Q): N 120.184 120.184 115.375 4.809 RESID 76 (Q): HA 4.856 4.856 4.769 0.087 RESID 76 (Q): CA 53.602 53.602 53.754 -0.152 RESID 76 (Q): CB 29.782 29.782 29.862 -0.080 RESID 76 (Q): H 9.792 9.792 8.346 1.446 RESID 77 (P): HA 4.598 4.598 4.147 0.451 RESID 77 (P): CA 63.707 63.707 63.152 0.555 RESID 77 (P): CB 33.777 33.777 31.736 2.041 RESID 78 (T): N 112.352 112.352 121.468 -9.116 RESID 78 (T): HA 4.390 4.390 4.150 0.240 RESID 78 (T): CA 61.963 61.963 64.353 -2.390 RESID 78 (T): CB 70.824 70.824 68.249 2.575 RESID 78 (T): H 8.423 8.423 8.060 0.363 RESID 79 (I): N 124.666 124.666 129.327 -4.661 RESID 79 (I): HA 4.324 4.324 4.531 -0.207 RESID 79 (I): CA 60.986 60.986 60.304 0.682 RESID 79 (I): CB 40.335 40.335 39.212 1.123 RESID 79 (I): H 8.584 8.584 7.933 0.651 RESID 80 (E): N 125.820 125.820 125.167 0.653 RESID 80 (E): HA 4.485 4.485 4.341 0.144 RESID 80 (E): CA 53.999 53.999 53.789 0.210 RESID 80 (E): CB 33.089 33.089 33.148 -0.059 RESID 80 (E): H 8.375 8.375 8.679 -0.304 RESID 81 (F): N 120.215 120.215 115.992 4.223 RESID 81 (F): HA 5.522 5.522 5.183 0.339 RESID 81 (F): CA 57.359 57.359 57.019 0.340 RESID 81 (F): CB 42.149 42.149 42.974 -0.825 RESID 81 (F): H 8.916 8.916 8.310 0.606 RESID 82 (D): N 120.518 120.518 123.791 -3.273 RESID 82 (D): HA 4.641 4.641 4.855 -0.214 RESID 82 (D): CA 53.521 53.521 52.845 0.676 RESID 82 (D): CB 43.335 43.335 42.166 1.169 RESID 82 (D): H 9.110 9.110 8.582 0.528 RESID 83 (L): N 126.131 126.131 126.222 -0.091 RESID 83 (L): HA 4.710 4.710 4.667 0.043 RESID 83 (L): CA 54.079 54.079 54.881 -0.802 RESID 83 (L): CB 42.092 42.092 43.055 -0.963 RESID 83 (L): H 8.399 8.399 8.646 -0.247 RESID 84 (R): N 127.832 127.832 125.443 2.389 RESID 84 (R): HA 4.404 4.404 4.871 -0.467 RESID 84 (R): CA 53.055 53.055 52.675 0.381 RESID 84 (R): CB 27.379 27.379 30.156 -2.777 RESID 84 (R): H 8.719 8.719 9.171 -0.452 RESID 85 (P): HA 4.514 4.514 4.260 0.254 RESID 85 (P): CA 61.521 61.521 65.571 -4.050 RESID 85 (P): CB 30.243 30.243 30.471 -0.228 RESID 86 (P): HA 4.521 4.521 4.777 -0.256 RESID 86 (P): CA 61.448 61.448 60.037 1.411 RESID 86 (P): CB 30.316 30.316 31.007 -0.691 RESID 87 (P): HA 4.566 4.566 4.396 0.170 RESID 87 (P): CA 61.727 61.727 62.706 -0.980 RESID 87 (P): CB 32.661 32.661 32.481 0.180 RESID 88 (K): N 118.637 118.637 116.559 2.078 RESID 88 (K): HA 3.874 3.874 4.337 -0.463 RESID 88 (K): CA 58.684 58.684 57.745 0.939 RESID 88 (K): CB 32.102 32.102 32.309 -0.207 RESID 88 (K): H 8.559 8.559 8.226 0.333 RESID 89 (K): N 113.907 113.907 120.426 -6.519 RESID 89 (K): HA 4.316 4.316 4.483 -0.167 RESID 89 (K): CA 55.360 55.360 55.349 0.011 RESID 89 (K): CB 34.875 34.875 33.173 1.702 RESID 89 (K): H 7.553 7.553 8.045 -0.492 RESID 90 (G): N 108.871 108.871 107.005 1.866 RESID 90 (G): CA 43.893 43.893 45.144 -1.251 RESID 90 (G): H 8.417 8.417 7.516 0.901 RESID 91 (R): N 117.000 117.000 119.004 -2.004 RESID 91 (R): HA 4.116 4.116 4.514 -0.398 RESID 91 (R): CA 56.242 56.242 56.807 -0.565 RESID 91 (R): CB 31.823 31.823 32.627 -0.804 RESID 91 (R): H 8.291 8.291 8.091 0.200 RESID 92 (Q): N 121.361 121.361 116.873 4.488 RESID 92 (Q): HA 4.261 4.261 4.804 -0.543 RESID 92 (Q): CA 55.196 55.196 55.087 0.109 RESID 92 (Q): CB 29.242 29.242 33.174 -3.932 RESID 92 (Q): H 8.374 8.374 7.408 0.966 RESID 93 (V): N 126.074 126.074 117.676 8.398 RESID 93 (V): HA 4.390 4.390 4.446 -0.056 RESID 93 (V): CA 62.312 62.312 60.285 2.026 RESID 93 (V): CB 33.710 33.710 33.984 -0.274 RESID 93 (V): H 8.786 8.786 8.496 0.290 RESID 94 (L): N 126.555 126.555 126.849 -0.294 RESID 94 (L): HA 4.848 4.848 5.004 -0.156 RESID 94 (L): CA 53.172 53.172 53.536 -0.364 RESID 94 (L): CB 44.312 44.312 44.465 -0.153 RESID 94 (L): H 8.490 8.490 8.410 0.080 RESID 95 (I): N 125.964 125.964 125.964 0.000 RESID 95 (I): HA 4.693 4.693 4.301 0.392 RESID 95 (I): CA 60.010 60.010 60.865 -0.855 RESID 95 (I): CB 39.219 39.219 39.461 -0.242 RESID 95 (I): H 8.854 8.854 8.363 0.491 RESID 96 (A): N 128.118 128.118 127.908 0.210 RESID 96 (A): HA 4.485 4.485 5.306 -0.821 RESID 96 (A): CA 49.684 49.684 50.582 -0.898 RESID 96 (A): CB 20.032 20.032 21.446 -1.414 RESID 96 (A): H 8.740 8.740 8.441 0.299 RESID 97 (K): N 123.492 123.492 124.829 -1.337 RESID 97 (K): HA 4.382 4.382 4.881 -0.499 RESID 97 (K): CA 55.475 55.475 55.056 0.419 RESID 97 (K): CB 32.242 32.242 35.042 -2.800 RESID 97 (K): H 8.949 8.949 8.189 0.760 RESID 98 (V): N 126.648 126.648 123.816 2.832 RESID 98 (V): HA 4.416 4.416 5.057 -0.641 RESID 98 (V): CA 61.335 61.335 59.365 1.970 RESID 98 (V): CB 33.497 33.497 35.419 -1.922 RESID 98 (V): H 8.704 8.704 9.014 -0.310 RESID 99 (T): N 122.549 122.549 122.204 0.345 RESID 99 (T): HA 4.540 4.540 4.815 -0.275 RESID 99 (T): CA 59.065 59.065 60.608 -1.543 RESID 99 (T): CB 69.827 69.827 69.538 0.289 RESID 99 (T): H 8.824 8.824 8.389 0.435 RESID 100 (P): HA 3.500 3.500 4.521 -1.021 RESID 100 (P): CA 65.382 65.382 63.471 1.911 RESID 100 (P): CB 31.544 31.544 32.460 -0.916 RESID 101 (G): N 100.098 100.098 107.165 -7.067 RESID 101 (G): CA 44.242 44.242 44.947 -0.705 RESID 101 (G): H 7.772 7.772 7.897 -0.125 RESID 102 (V): N 116.731 116.731 122.372 -5.641 RESID 102 (V): HA 3.926 3.926 4.527 -0.601 RESID 102 (V): CA 62.173 62.173 61.456 0.717 RESID 102 (V): CB 33.149 33.149 34.410 -1.261 RESID 102 (V): H 8.178 8.178 8.035 0.143 RESID 103 (L): N 127.188 127.188 124.888 2.300 RESID 103 (L): HA 3.639 3.639 4.884 -1.245 RESID 103 (L): CA 54.289 54.289 54.114 0.175 RESID 103 (L): CB 42.847 42.847 45.150 -2.303 RESID 103 (L): H 8.235 8.235 8.322 -0.087 RESID 104 (E): N 124.772 124.772 124.534 0.238 RESID 104 (E): HA 4.117 4.117 4.494 -0.377 RESID 104 (E): CA 56.242 56.242 56.363 -0.121 RESID 104 (E): CB 30.707 30.707 29.499 1.208 RESID 104 (E): H 8.555 8.555 8.498 0.057 RESID 105 (H): N 119.321 119.321 123.954 -4.633 RESID 105 (H): CA 56.866 56.866 57.513 -0.647 RESID 105 (H): CB 30.852 30.852 31.069 -0.217 RESID 105 (H): H 8.321 8.321 8.782 -0.461 N HA C CA CB H RESID 24 (V): 3.556 0.104 ----- 0.173 -0.199 0.642 RESID 25 (R): 2.513 -0.164 ----- -0.845 0.309 0.355 RESID 26 (L): -0.987 -0.015 ----- -0.840 0.846 -0.010 RESID 27 (Q): 1.876 -0.018 ----- -0.895 0.176 0.551 RESID 28 (V): 5.022 0.050 ----- -0.065 -1.011 0.247 RESID 29 (E): 0.482 0.048 ----- -1.104 -0.566 0.533 RESID 30 (G): -5.421 ----- ----- -0.943 ----- -0.161 RESID 31 (L): -3.350 -0.090 ----- -1.142 -1.331 0.328 RESID 32 (S): -2.275 -0.374 ----- -0.759 -0.525 -0.362 RESID 33 (G): -4.547 ----- ----- -0.373 ----- 0.249 RESID 34 (Q): ----- -0.679 ----- 0.566 -0.108 ----- RESID 35 (L): -2.550 -0.474 ----- 1.324 0.380 -0.893 RESID 36 (E): -2.417 -0.642 ----- -0.172 -0.471 -1.193 RESID 37 (K): -2.840 -0.345 ----- 1.256 0.742 -0.042 RESID 38 (N): -1.393 -0.197 ----- -0.119 -0.690 0.597 RESID 39 (V): -1.953 -0.708 ----- 0.956 0.255 -0.695 RESID 40 (R): -1.347 -0.225 ----- 0.847 -0.323 0.780 RESID 41 (A): -2.364 0.015 ----- 0.094 -0.574 -0.130 RESID 42 (Q): -2.247 -0.037 ----- -1.321 -0.031 -0.269 RESID 43 (L): -2.979 -0.034 ----- -1.776 -0.245 -0.499 RESID 44 (S): 1.928 -0.238 ----- 1.042 -0.097 -0.045 RESID 45 (T): -8.110 -0.051 ----- -0.039 -0.020 0.091 RESID 46 (I): -0.191 0.097 ----- 1.756 0.183 -0.405 RESID 47 (E): 2.072 0.129 ----- -1.004 0.636 0.038 RESID 48 (S): -0.011 -0.120 ----- -1.323 1.643 0.151 RESID 49 (D): -1.423 0.169 ----- 0.642 1.680 -0.282 RESID 50 (E): 1.174 -0.070 ----- -0.640 -0.562 0.426 RESID 51 (V): -3.270 -0.658 ----- -0.487 -1.152 0.022 RESID 52 (T): 1.344 -0.343 ----- 0.284 1.131 -0.081 RESID 53 (P): ----- 0.097 ----- -0.537 -3.719 ----- RESID 54 (D): -0.080 -0.338 ----- 0.806 -1.688 0.462 RESID 55 (R): ----- -0.350 ----- 0.082 -0.239 ----- RESID 56 (R): 0.769 -0.271 ----- 0.652 0.187 -0.368 RESID 57 (F): -3.098 -0.214 ----- 1.304 0.909 -0.134 RESID 58 (R): -4.410 -0.738 ----- 0.308 -0.643 -0.469 RESID 59 (A): -3.594 -0.045 ----- -0.267 -0.478 0.115 RESID 60 (R): -2.365 0.010 ----- -0.298 0.107 -0.516 RESID 61 (V): 0.473 -0.482 ----- 0.761 0.593 -0.132 RESID 62 (D): -1.631 -0.635 ----- -0.038 2.118 0.452 RESID 63 (D): -5.749 -0.175 ----- 0.242 0.061 -0.350 RESID 64 (A): -3.155 0.065 ----- -0.256 0.394 -0.580 RESID 65 (I): -3.524 -0.682 ----- 0.200 -0.126 0.262 RESID 66 (R): -3.575 -0.268 ----- 0.719 -0.523 0.490 RESID 67 (E): 0.245 -0.222 ----- 0.015 -0.042 0.057 RESID 68 (G): -2.686 ----- ----- 0.104 ----- -0.218 RESID 69 (L): -5.485 0.026 ----- -0.111 -0.956 -1.037 RESID 70 (K): 2.404 -0.999 ----- 1.385 -0.758 -0.005 RESID 71 (A): -1.723 -0.305 ----- 1.374 -0.970 -0.551 RESID 72 (L): -3.997 -0.038 ----- -0.124 0.558 -0.057 RESID 73 (G): -0.830 ----- ----- 0.321 ----- -0.136 RESID 74 (Y): 1.002 -0.511 ----- 1.728 -4.331 -0.355 RESID 75 (Y): 0.929 -0.489 ----- -1.383 -1.564 -0.080 RESID 76 (Q): 4.809 0.087 ----- -0.152 -0.080 1.446 RESID 77 (P): ----- 0.451 ----- 0.555 2.041 ----- RESID 78 (T): -9.116 0.240 ----- -2.390 2.575 0.363 RESID 79 (I): -4.661 -0.207 ----- 0.682 1.123 0.651 RESID 80 (E): 0.653 0.144 ----- 0.210 -0.059 -0.304 RESID 81 (F): 4.223 0.339 ----- 0.340 -0.825 0.606 RESID 82 (D): -3.273 -0.214 ----- 0.676 1.169 0.528 RESID 83 (L): -0.091 0.043 ----- -0.802 -0.963 -0.247 RESID 84 (R): 2.389 -0.467 ----- 0.381 -2.777 -0.452 RESID 85 (P): ----- 0.254 ----- -4.050 -0.228 ----- RESID 86 (P): ----- -0.256 ----- 1.411 -0.691 ----- RESID 87 (P): ----- 0.170 ----- -0.980 0.180 ----- RESID 88 (K): 2.078 -0.463 ----- 0.939 -0.207 0.333 RESID 89 (K): -6.519 -0.167 ----- 0.011 1.702 -0.492 RESID 90 (G): 1.866 ----- ----- -1.251 ----- 0.901 RESID 91 (R): -2.004 -0.398 ----- -0.565 -0.804 0.200 RESID 92 (Q): 4.488 -0.543 ----- 0.109 -3.932 0.966 RESID 93 (V): 8.398 -0.056 ----- 2.026 -0.274 0.290 RESID 94 (L): -0.294 -0.156 ----- -0.364 -0.153 0.080 RESID 95 (I): 0.000 0.392 ----- -0.855 -0.242 0.491 RESID 96 (A): 0.210 -0.821 ----- -0.898 -1.414 0.299 RESID 97 (K): -1.337 -0.499 ----- 0.419 -2.800 0.760 RESID 98 (V): 2.832 -0.641 ----- 1.970 -1.922 -0.310 RESID 99 (T): 0.345 -0.275 ----- -1.543 0.289 0.435 RESID 100 (P): ----- -1.021 ----- 1.911 -0.916 ----- RESID 101 (G): -7.067 ----- ----- -0.705 ----- -0.125 RESID 102 (V): -5.641 -0.601 ----- 0.717 -1.261 0.143 RESID 103 (L): 2.300 -1.245 ----- 0.175 -2.303 -0.087 RESID 104 (E): 0.238 -0.377 ----- -0.121 1.208 0.057 RESID 105 (H): -4.633 ----- ----- -0.647 -0.217 -0.461 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 74 Average Difference: 1.076 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 88 Average Difference: 0.198 +/- 0.371 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: 1.016 ppm Count: 83 Average Difference: 0.014 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 77 Average Difference: 0.292 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 74 Average Difference: -0.039 +/- 0.478 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.782 0.285 RESID 23 (N): CA 52.614 52.614 53.122 -0.508 RESID 23 (N): CB 38.870 38.870 38.724 0.146 RESID 24 (V): N 118.307 118.307 115.102 3.205 RESID 24 (V): HA 4.899 4.899 4.345 0.554 RESID 24 (V): CA 60.235 60.235 60.589 -0.354 RESID 24 (V): CB 34.772 34.772 34.792 -0.020 RESID 24 (V): H 8.277 8.277 7.450 0.827 RESID 25 (R): N 124.399 124.399 122.446 1.953 RESID 25 (R): HA 4.520 4.520 4.658 -0.138 RESID 25 (R): CA 54.274 54.274 55.276 -1.002 RESID 25 (R): CB 32.880 32.880 33.041 -0.161 RESID 25 (R): H 8.950 8.950 8.619 0.331 RESID 26 (L): N 124.758 124.758 125.350 -0.592 RESID 26 (L): HA 5.019 5.019 4.660 0.359 RESID 26 (L): CA 53.691 53.691 55.002 -1.311 RESID 26 (L): CB 43.020 43.020 43.114 -0.093 RESID 26 (L): H 8.709 8.709 8.719 -0.010 RESID 27 (Q): N 126.150 126.150 121.852 4.298 RESID 27 (Q): HA 4.572 4.572 4.595 -0.023 RESID 27 (Q): CA 54.274 54.274 54.326 -0.052 RESID 27 (Q): CB 31.457 31.457 30.565 0.892 RESID 27 (Q): H 8.898 8.898 8.312 0.586 RESID 28 (V): N 123.821 123.821 121.112 2.709 RESID 28 (V): HA 4.757 4.757 4.433 0.324 RESID 28 (V): CA 61.077 61.077 61.290 -0.213 RESID 28 (V): CB 32.758 32.758 32.730 0.028 RESID 28 (V): H 8.598 8.598 8.548 0.050 RESID 29 (E): N 126.682 126.682 126.912 -0.230 RESID 29 (E): HA 4.675 4.675 4.636 0.039 RESID 29 (E): CA 54.792 54.792 55.764 -0.972 RESID 29 (E): CB 33.113 33.113 33.386 -0.274 RESID 29 (E): H 9.063 9.063 8.463 0.600 RESID 30 (G): N 106.575 106.575 112.223 -5.648 RESID 30 (G): CA 44.490 44.490 45.221 -0.731 RESID 30 (G): H 8.558 8.558 8.717 -0.159 RESID 31 (L): N 115.112 115.112 117.485 -2.373 RESID 31 (L): HA 4.650 4.650 4.767 -0.117 RESID 31 (L): CA 52.459 52.459 53.222 -0.763 RESID 31 (L): CB 44.360 44.360 45.071 -0.711 RESID 31 (L): H 7.922 7.922 7.428 0.494 RESID 32 (S): N 111.976 111.976 115.548 -3.572 RESID 32 (S): HA 4.656 4.656 4.783 -0.127 RESID 32 (S): CA 56.950 56.950 57.741 -0.791 RESID 32 (S): CB 65.743 65.743 66.599 -0.856 RESID 32 (S): H 7.972 7.972 8.474 -0.502 RESID 33 (G): N 107.294 107.294 112.921 -5.627 RESID 33 (G): CA 46.663 46.663 46.082 0.581 RESID 33 (G): H 8.850 8.850 8.285 0.565 RESID 34 (Q): HA 3.815 3.815 4.041 -0.226 RESID 34 (Q): CA 57.917 57.917 59.299 -1.382 RESID 34 (Q): CB 28.544 28.544 28.350 0.194 RESID 35 (L): N 117.563 117.563 118.943 -1.380 RESID 35 (L): HA 3.751 3.751 3.913 -0.162 RESID 35 (L): CA 59.717 59.717 58.961 0.756 RESID 35 (L): CB 42.027 42.027 40.811 1.216 RESID 35 (L): H 7.712 7.712 7.823 -0.111 RESID 36 (E): N 116.196 116.196 119.137 -2.941 RESID 36 (E): HA 3.388 3.388 3.992 -0.604 RESID 36 (E): CA 59.263 59.263 59.444 -0.181 RESID 36 (E): CB 28.614 28.614 28.947 -0.333 RESID 36 (E): H 6.729 6.729 8.154 -1.425 RESID 37 (K): N 116.536 116.536 119.190 -2.654 RESID 37 (K): HA 3.734 3.734 4.046 -0.312 RESID 37 (K): CA 60.010 60.010 59.192 0.818 RESID 37 (K): CB 32.521 32.521 32.051 0.470 RESID 37 (K): H 7.593 7.593 8.042 -0.449 RESID 38 (N): N 117.400 117.400 118.534 -1.134 RESID 38 (N): HA 4.299 4.299 4.420 -0.121 RESID 38 (N): CA 56.312 56.312 56.526 -0.214 RESID 38 (N): CB 38.312 38.312 38.862 -0.550 RESID 38 (N): H 8.376 8.376 8.493 -0.117 RESID 39 (V): N 117.957 117.957 120.075 -2.118 RESID 39 (V): HA 3.431 3.431 4.123 -0.692 RESID 39 (V): CA 67.475 67.475 65.699 1.776 RESID 39 (V): CB 31.404 31.404 31.047 0.357 RESID 39 (V): H 7.836 7.836 8.600 -0.764 RESID 40 (R): N 118.278 118.278 119.367 -1.089 RESID 40 (R): HA 3.725 3.725 3.868 -0.143 RESID 40 (R): CA 60.149 60.149 59.530 0.619 RESID 40 (R): CB 29.242 29.242 29.673 -0.431 RESID 40 (R): H 8.620 8.620 7.812 0.808 RESID 41 (A): N 118.911 118.911 121.067 -2.156 RESID 41 (A): HA 4.076 4.076 4.076 -0.000 RESID 41 (A): CA 55.126 55.126 55.011 0.115 RESID 41 (A): CB 17.590 17.590 18.111 -0.521 RESID 41 (A): H 7.735 7.735 7.812 -0.077 RESID 42 (Q): N 115.896 115.896 118.881 -2.985 RESID 42 (Q): HA 3.967 3.967 4.100 -0.133 RESID 42 (Q): CA 57.496 57.496 58.819 -1.323 RESID 42 (Q): CB 28.474 28.474 28.626 -0.152 RESID 42 (Q): H 7.494 7.494 7.699 -0.205 RESID 43 (L): N 116.448 116.448 118.705 -2.257 RESID 43 (L): HA 3.941 3.941 3.961 -0.020 RESID 43 (L): CA 56.447 56.447 57.834 -1.387 RESID 43 (L): CB 41.312 41.312 41.500 -0.188 RESID 43 (L): H 8.134 8.134 8.598 -0.464 RESID 44 (S): N 113.000 113.000 112.765 0.235 RESID 44 (S): HA 4.166 4.166 4.397 -0.231 RESID 44 (S): CA 61.545 61.545 60.999 0.546 RESID 44 (S): CB 63.219 63.219 63.582 -0.363 RESID 44 (S): H 7.691 7.691 7.844 -0.153 RESID 45 (T): N 108.296 108.296 114.111 -5.815 RESID 45 (T): HA 4.240 4.240 4.281 -0.041 RESID 45 (T): CA 62.382 62.382 62.867 -0.485 RESID 45 (T): CB 69.219 69.219 69.067 0.152 RESID 45 (T): H 7.271 7.271 7.590 -0.319 RESID 46 (I): N 120.851 120.851 122.173 -1.322 RESID 46 (I): HA 3.933 3.933 3.663 0.270 RESID 46 (I): CA 61.202 61.202 62.600 -1.398 RESID 46 (I): CB 37.915 37.915 38.124 -0.209 RESID 46 (I): H 7.346 7.346 7.445 -0.099 RESID 47 (E): N 124.953 124.953 122.274 2.679 RESID 47 (E): HA 4.148 4.148 4.046 0.102 RESID 47 (E): CA 57.568 57.568 58.180 -0.612 RESID 47 (E): CB 29.660 29.660 28.794 0.866 RESID 47 (E): H 8.585 8.585 8.469 0.116 RESID 48 (S): N 113.509 113.509 114.041 -0.532 RESID 48 (S): HA 4.459 4.459 4.618 -0.159 RESID 48 (S): CA 58.335 58.335 59.661 -1.326 RESID 48 (S): CB 64.392 64.392 62.660 1.732 RESID 48 (S): H 8.270 8.270 8.217 0.053 RESID 49 (D): N 120.262 120.262 122.399 -2.137 RESID 49 (D): HA 4.788 4.788 4.651 0.137 RESID 49 (D): CA 54.149 54.149 54.620 -0.471 RESID 49 (D): CB 41.691 41.691 39.193 2.498 RESID 49 (D): H 7.839 7.839 8.153 -0.314 RESID 50 (E): N 118.642 118.642 117.641 1.001 RESID 50 (E): HA 3.978 3.978 4.019 -0.041 RESID 50 (E): CA 56.307 56.307 56.961 -0.654 RESID 50 (E): CB 28.404 28.404 28.961 -0.557 RESID 50 (E): H 8.280 8.280 8.004 0.276 RESID 51 (V): N 114.289 114.289 116.483 -2.194 RESID 51 (V): HA 4.112 4.112 4.473 -0.361 RESID 51 (V): CA 60.289 60.289 60.099 0.190 RESID 51 (V): CB 33.986 33.986 34.564 -0.578 RESID 51 (V): H 8.089 8.089 7.845 0.244 RESID 52 (T): N 118.021 118.021 117.145 0.876 RESID 52 (T): HA 4.459 4.459 4.640 -0.181 RESID 52 (T): CA 59.034 59.034 58.842 0.192 RESID 52 (T): CB 69.943 69.943 68.697 1.246 RESID 52 (T): H 8.187 8.187 8.335 -0.148 RESID 53 (P): HA 4.290 4.290 4.157 0.133 RESID 53 (P): CA 62.049 62.049 62.766 -0.716 RESID 53 (P): CB 28.420 28.420 31.715 -3.295 RESID 54 (D): N 122.987 122.987 122.601 0.386 RESID 54 (D): HA 4.448 4.448 4.658 -0.210 RESID 54 (D): CA 53.160 53.160 52.357 0.803 RESID 54 (D): CB 41.971 41.971 43.909 -1.938 RESID 54 (D): H 8.472 8.472 7.957 0.515 RESID 55 (R): HA 3.715 3.715 4.082 -0.367 RESID 55 (R): CA 59.800 59.800 59.203 0.598 RESID 55 (R): CB 29.590 29.590 30.069 -0.479 RESID 56 (R): N 118.544 118.544 117.977 0.567 RESID 56 (R): HA 3.976 3.976 4.196 -0.220 RESID 56 (R): CA 58.824 58.824 58.464 0.360 RESID 56 (R): CB 29.451 29.451 29.223 0.228 RESID 56 (R): H 7.692 7.692 8.162 -0.470 RESID 57 (F): N 120.808 120.808 122.858 -2.050 RESID 57 (F): HA 4.062 4.062 4.246 -0.184 RESID 57 (F): CA 61.824 61.824 60.665 1.159 RESID 57 (F): CB 39.846 39.846 38.908 0.938 RESID 57 (F): H 7.980 7.980 8.259 -0.279 RESID 58 (R): N 114.717 114.717 119.682 -4.965 RESID 58 (R): HA 2.948 2.948 3.978 -1.030 RESID 58 (R): CA 60.079 60.079 59.566 0.513 RESID 58 (R): CB 29.521 29.521 29.661 -0.140 RESID 58 (R): H 8.245 8.245 8.755 -0.510 RESID 59 (A): N 118.286 118.286 121.791 -3.505 RESID 59 (A): HA 4.019 4.019 4.021 -0.002 RESID 59 (A): CA 54.908 54.908 55.264 -0.356 RESID 59 (A): CB 17.844 17.844 18.343 -0.499 RESID 59 (A): H 7.677 7.677 7.698 -0.021 RESID 60 (R): N 116.909 116.909 118.457 -1.548 RESID 60 (R): HA 3.969 3.969 3.954 0.015 RESID 60 (R): CA 58.963 58.963 59.131 -0.168 RESID 60 (R): CB 29.869 29.869 29.788 0.081 RESID 60 (R): H 7.391 7.391 7.961 -0.570 RESID 61 (V): N 119.623 119.623 119.729 -0.106 RESID 61 (V): HA 3.120 3.120 3.600 -0.480 RESID 61 (V): CA 66.638 66.638 66.428 0.210 RESID 61 (V): CB 31.125 31.125 30.968 0.157 RESID 61 (V): H 7.648 7.648 7.916 -0.268 RESID 62 (D): N 119.195 119.195 119.808 -0.613 RESID 62 (D): HA 3.990 3.990 4.612 -0.622 RESID 62 (D): CA 58.475 58.475 57.615 0.860 RESID 62 (D): CB 43.056 43.056 40.777 2.279 RESID 62 (D): H 8.613 8.613 8.501 0.112 RESID 63 (D): N 114.273 114.273 119.896 -5.623 RESID 63 (D): HA 4.160 4.160 4.458 -0.298 RESID 63 (D): CA 57.707 57.707 57.120 0.587 RESID 63 (D): CB 41.242 41.242 40.880 0.362 RESID 63 (D): H 8.073 8.073 8.409 -0.336 RESID 64 (A): N 119.771 119.771 122.770 -2.999 RESID 64 (A): HA 4.049 4.049 4.012 0.037 RESID 64 (A): CA 55.056 55.056 55.239 -0.183 RESID 64 (A): CB 18.706 18.706 18.350 0.356 RESID 64 (A): H 7.623 7.623 7.635 -0.012 RESID 65 (I): N 116.385 116.385 119.795 -3.410 RESID 65 (I): HA 3.397 3.397 4.015 -0.618 RESID 65 (I): CA 65.801 65.801 65.645 0.156 RESID 65 (I): CB 37.753 37.753 37.838 -0.085 RESID 65 (I): H 8.366 8.366 8.148 0.218 RESID 66 (R): N 116.201 116.201 119.634 -3.433 RESID 66 (R): HA 3.630 3.630 3.916 -0.286 RESID 66 (R): CA 60.638 60.638 59.773 0.865 RESID 66 (R): CB 29.521 29.521 29.993 -0.472 RESID 66 (R): H 8.486 8.486 8.056 0.430 RESID 67 (E): N 119.373 119.373 120.018 -0.645 RESID 67 (E): HA 3.855 3.855 4.056 -0.201 RESID 67 (E): CA 59.382 59.382 59.286 0.096 RESID 67 (E): CB 29.242 29.242 29.068 0.174 RESID 67 (E): H 8.551 8.551 8.300 0.251 RESID 68 (G): N 104.742 104.742 108.163 -3.421 RESID 68 (G): CA 46.963 46.963 46.717 0.246 RESID 68 (G): H 8.013 8.013 8.232 -0.219 RESID 69 (L): N 117.268 117.268 122.930 -5.662 RESID 69 (L): HA 4.092 4.092 4.072 0.020 RESID 69 (L): CA 57.216 57.216 57.595 -0.379 RESID 69 (L): CB 40.852 40.852 41.837 -0.985 RESID 69 (L): H 7.885 7.885 8.990 -1.105 RESID 70 (K): N 121.607 121.607 119.363 2.244 RESID 70 (K): HA 3.296 3.296 4.161 -0.865 RESID 70 (K): CA 59.940 59.940 58.955 0.985 RESID 70 (K): CB 31.753 31.753 32.301 -0.548 RESID 70 (K): H 8.386 8.386 8.355 0.031 RESID 71 (A): N 117.804 117.804 120.228 -2.424 RESID 71 (A): HA 4.020 4.020 4.290 -0.270 RESID 71 (A): CA 54.289 54.289 53.351 0.938 RESID 71 (A): CB 18.427 18.427 18.951 -0.524 RESID 71 (A): H 6.983 6.983 7.721 -0.738 RESID 72 (L): N 113.601 113.601 116.961 -3.360 RESID 72 (L): HA 4.356 4.356 4.580 -0.224 RESID 72 (L): CA 53.870 53.870 53.544 0.326 RESID 72 (L): CB 43.126 43.126 41.897 1.229 RESID 72 (L): H 7.043 7.043 7.217 -0.174 RESID 73 (G): N 103.009 103.009 105.096 -2.087 RESID 73 (G): CA 44.800 44.800 44.578 0.222 RESID 73 (G): H 7.435 7.435 7.339 0.096 RESID 74 (Y): N 119.206 119.206 119.501 -0.295 RESID 74 (Y): HA 4.522 4.522 4.968 -0.446 RESID 74 (Y): CA 57.498 57.498 56.192 1.306 RESID 74 (Y): CB 37.195 37.195 40.404 -3.209 RESID 74 (Y): H 7.369 7.369 7.739 -0.370 RESID 75 (Y): N 120.134 120.134 119.161 0.973 RESID 75 (Y): HA 4.170 4.170 4.637 -0.467 RESID 75 (Y): CA 58.265 58.265 59.690 -1.425 RESID 75 (Y): CB 38.939 38.939 41.013 -2.074 RESID 75 (Y): H 8.884 8.884 8.990 -0.106 RESID 76 (Q): N 120.184 120.184 113.751 6.433 RESID 76 (Q): HA 4.856 4.856 4.758 0.098 RESID 76 (Q): CA 53.602 53.602 53.303 0.299 RESID 76 (Q): CB 29.782 29.782 28.790 0.992 RESID 76 (Q): H 9.792 9.792 8.246 1.546 RESID 77 (P): HA 4.598 4.598 4.244 0.354 RESID 77 (P): CA 63.707 63.707 63.160 0.547 RESID 77 (P): CB 33.777 33.777 31.612 2.165 RESID 78 (T): N 112.352 112.352 120.872 -8.520 RESID 78 (T): HA 4.390 4.390 4.207 0.183 RESID 78 (T): CA 61.963 61.963 63.137 -1.174 RESID 78 (T): CB 70.824 70.824 68.189 2.635 RESID 78 (T): H 8.423 8.423 8.082 0.341 RESID 79 (I): N 124.666 124.666 129.160 -4.494 RESID 79 (I): HA 4.324 4.324 4.411 -0.087 RESID 79 (I): CA 60.986 60.986 60.356 0.630 RESID 79 (I): CB 40.335 40.335 38.789 1.546 RESID 79 (I): H 8.584 8.584 7.995 0.589 RESID 80 (E): N 125.820 125.820 126.124 -0.304 RESID 80 (E): HA 4.485 4.485 4.110 0.375 RESID 80 (E): CA 53.999 53.999 53.880 0.119 RESID 80 (E): CB 33.089 33.089 32.026 1.063 RESID 80 (E): H 8.375 8.375 8.387 -0.012 RESID 81 (F): N 120.215 120.215 115.861 4.354 RESID 81 (F): HA 5.522 5.522 5.260 0.262 RESID 81 (F): CA 57.359 57.359 56.743 0.616 RESID 81 (F): CB 42.149 42.149 43.000 -0.851 RESID 81 (F): H 8.916 8.916 8.175 0.741 RESID 82 (D): N 120.518 120.518 123.016 -2.498 RESID 82 (D): HA 4.641 4.641 4.901 -0.260 RESID 82 (D): CA 53.521 53.521 52.590 0.931 RESID 82 (D): CB 43.335 43.335 42.543 0.792 RESID 82 (D): H 9.110 9.110 8.496 0.614 RESID 83 (L): N 126.131 126.131 125.978 0.153 RESID 83 (L): HA 4.710 4.710 4.506 0.204 RESID 83 (L): CA 54.079 54.079 55.146 -1.067 RESID 83 (L): CB 42.092 42.092 43.146 -1.054 RESID 83 (L): H 8.399 8.399 8.643 -0.244 RESID 84 (R): N 127.832 127.832 123.857 3.975 RESID 84 (R): HA 4.404 4.404 4.789 -0.385 RESID 84 (R): CA 53.055 53.055 53.340 -0.285 RESID 84 (R): CB 27.379 27.379 30.232 -2.853 RESID 84 (R): H 8.719 8.719 8.549 0.170 RESID 85 (P): HA 4.514 4.514 4.217 0.297 RESID 85 (P): CA 61.521 61.521 65.523 -4.002 RESID 85 (P): CB 30.243 30.243 30.520 -0.277 RESID 86 (P): HA 4.521 4.521 4.718 -0.198 RESID 86 (P): CA 61.448 61.448 60.047 1.401 RESID 86 (P): CB 30.316 30.316 31.145 -0.829 RESID 87 (P): HA 4.566 4.566 4.433 0.133 RESID 87 (P): CA 61.727 61.727 62.523 -0.796 RESID 87 (P): CB 32.661 32.661 32.430 0.231 RESID 88 (K): N 118.637 118.637 118.002 0.635 RESID 88 (K): HA 3.874 3.874 4.337 -0.463 RESID 88 (K): CA 58.684 58.684 57.839 0.845 RESID 88 (K): CB 32.102 32.102 32.440 -0.338 RESID 88 (K): H 8.559 8.559 8.376 0.183 RESID 89 (K): N 113.907 113.907 120.669 -6.762 RESID 89 (K): HA 4.316 4.316 4.447 -0.131 RESID 89 (K): CA 55.360 55.360 55.664 -0.304 RESID 89 (K): CB 34.875 34.875 33.231 1.644 RESID 89 (K): H 7.553 7.553 7.974 -0.421 RESID 90 (G): N 108.871 108.871 106.918 1.953 RESID 90 (G): CA 43.893 43.893 45.208 -1.315 RESID 90 (G): H 8.417 8.417 7.511 0.906 RESID 91 (R): N 117.000 117.000 120.130 -3.130 RESID 91 (R): HA 4.116 4.116 4.430 -0.314 RESID 91 (R): CA 56.242 56.242 56.842 -0.599 RESID 91 (R): CB 31.823 31.823 32.045 -0.222 RESID 91 (R): H 8.291 8.291 8.607 -0.316 RESID 92 (Q): N 121.361 121.361 116.915 4.446 RESID 92 (Q): HA 4.261 4.261 4.672 -0.411 RESID 92 (Q): CA 55.196 55.196 54.633 0.563 RESID 92 (Q): CB 29.242 29.242 32.387 -3.145 RESID 92 (Q): H 8.374 8.374 7.893 0.481 RESID 93 (V): N 126.074 126.074 124.753 1.321 RESID 93 (V): HA 4.390 4.390 4.058 0.332 RESID 93 (V): CA 62.312 62.312 61.867 0.445 RESID 93 (V): CB 33.710 33.710 32.785 0.925 RESID 93 (V): H 8.786 8.786 8.666 0.120 RESID 94 (L): N 126.555 126.555 130.141 -3.586 RESID 94 (L): HA 4.848 4.848 4.941 -0.093 RESID 94 (L): CA 53.172 53.172 53.410 -0.238 RESID 94 (L): CB 44.312 44.312 43.728 0.584 RESID 94 (L): H 8.490 8.490 8.483 0.007 RESID 95 (I): N 125.964 125.964 126.272 -0.308 RESID 95 (I): HA 4.693 4.693 4.180 0.513 RESID 95 (I): CA 60.010 60.010 61.388 -1.377 RESID 95 (I): CB 39.219 39.219 39.189 0.030 RESID 95 (I): H 8.854 8.854 8.427 0.427 RESID 96 (A): N 128.118 128.118 126.913 1.205 RESID 96 (A): HA 4.485 4.485 5.491 -1.006 RESID 96 (A): CA 49.684 49.684 50.563 -0.879 RESID 96 (A): CB 20.032 20.032 21.650 -1.618 RESID 96 (A): H 8.740 8.740 8.472 0.268 RESID 97 (K): N 123.492 123.492 125.108 -1.616 RESID 97 (K): HA 4.382 4.382 4.968 -0.586 RESID 97 (K): CA 55.475 55.475 55.016 0.459 RESID 97 (K): CB 32.242 32.242 34.161 -1.919 RESID 97 (K): H 8.949 8.949 8.138 0.811 RESID 98 (V): N 126.648 126.648 123.824 2.824 RESID 98 (V): HA 4.416 4.416 4.769 -0.353 RESID 98 (V): CA 61.335 61.335 60.194 1.141 RESID 98 (V): CB 33.497 33.497 35.135 -1.638 RESID 98 (V): H 8.704 8.704 8.754 -0.050 RESID 99 (T): N 122.549 122.549 122.303 0.246 RESID 99 (T): HA 4.540 4.540 4.701 -0.161 RESID 99 (T): CA 59.065 59.065 60.991 -1.926 RESID 99 (T): CB 69.827 69.827 69.297 0.530 RESID 99 (T): H 8.824 8.824 8.014 0.810 RESID 100 (P): HA 3.500 3.500 4.558 -1.058 RESID 100 (P): CA 65.382 65.382 63.053 2.329 RESID 100 (P): CB 31.544 31.544 32.786 -1.242 RESID 101 (G): N 100.098 100.098 107.155 -7.057 RESID 101 (G): CA 44.242 44.242 44.791 -0.549 RESID 101 (G): H 7.772 7.772 8.026 -0.254 RESID 102 (V): N 116.731 116.731 122.296 -5.565 RESID 102 (V): HA 3.926 3.926 4.593 -0.667 RESID 102 (V): CA 62.173 62.173 61.469 0.704 RESID 102 (V): CB 33.149 33.149 34.216 -1.067 RESID 102 (V): H 8.178 8.178 8.057 0.121 RESID 103 (L): N 127.188 127.188 125.869 1.319 RESID 103 (L): HA 3.639 3.639 4.778 -1.139 RESID 103 (L): CA 54.289 54.289 54.252 0.037 RESID 103 (L): CB 42.847 42.847 44.697 -1.850 RESID 103 (L): H 8.235 8.235 8.419 -0.184 RESID 104 (E): N 124.772 124.772 127.336 -2.564 RESID 104 (E): HA 4.117 4.117 4.386 -0.269 RESID 104 (E): CA 56.242 56.242 56.368 -0.126 RESID 104 (E): CB 30.707 30.707 29.927 0.780 RESID 104 (E): H 8.555 8.555 8.113 0.442 RESID 105 (H): N 119.321 119.321 121.792 -2.471 RESID 105 (H): CA 56.866 56.866 55.605 1.261 RESID 105 (H): CB 30.852 30.852 32.178 -1.326 RESID 105 (H): H 8.321 8.321 8.427 -0.106 N HA C CA CB H RESID 24 (V): 3.205 0.554 ----- -0.354 -0.020 0.827 RESID 25 (R): 1.953 -0.138 ----- -1.002 -0.161 0.331 RESID 26 (L): -0.592 0.359 ----- -1.311 -0.093 -0.010 RESID 27 (Q): 4.298 -0.023 ----- -0.052 0.892 0.586 RESID 28 (V): 2.709 0.324 ----- -0.213 0.028 0.050 RESID 29 (E): -0.230 0.039 ----- -0.972 -0.274 0.600 RESID 30 (G): -5.648 ----- ----- -0.731 ----- -0.159 RESID 31 (L): -2.373 -0.117 ----- -0.763 -0.711 0.494 RESID 32 (S): -3.572 -0.127 ----- -0.791 -0.856 -0.502 RESID 33 (G): -5.627 ----- ----- 0.581 ----- 0.565 RESID 34 (Q): ----- -0.226 ----- -1.382 0.194 ----- RESID 35 (L): -1.380 -0.162 ----- 0.756 1.216 -0.111 RESID 36 (E): -2.941 -0.604 ----- -0.181 -0.333 -1.425 RESID 37 (K): -2.654 -0.312 ----- 0.818 0.470 -0.449 RESID 38 (N): -1.134 -0.121 ----- -0.214 -0.550 -0.117 RESID 39 (V): -2.118 -0.692 ----- 1.776 0.357 -0.764 RESID 40 (R): -1.089 -0.143 ----- 0.619 -0.431 0.808 RESID 41 (A): -2.156 -0.000 ----- 0.115 -0.521 -0.077 RESID 42 (Q): -2.985 -0.133 ----- -1.323 -0.152 -0.205 RESID 43 (L): -2.257 -0.020 ----- -1.387 -0.188 -0.464 RESID 44 (S): 0.235 -0.231 ----- 0.546 -0.363 -0.153 RESID 45 (T): -5.815 -0.041 ----- -0.485 0.152 -0.319 RESID 46 (I): -1.322 0.270 ----- -1.398 -0.209 -0.099 RESID 47 (E): 2.679 0.102 ----- -0.612 0.866 0.116 RESID 48 (S): -0.532 -0.159 ----- -1.326 1.732 0.053 RESID 49 (D): -2.137 0.137 ----- -0.471 2.498 -0.314 RESID 50 (E): 1.001 -0.041 ----- -0.654 -0.557 0.276 RESID 51 (V): -2.194 -0.361 ----- 0.190 -0.578 0.244 RESID 52 (T): 0.876 -0.181 ----- 0.192 1.246 -0.148 RESID 53 (P): ----- 0.133 ----- -0.716 -3.295 ----- RESID 54 (D): 0.386 -0.210 ----- 0.803 -1.938 0.515 RESID 55 (R): ----- -0.367 ----- 0.598 -0.479 ----- RESID 56 (R): 0.567 -0.220 ----- 0.360 0.228 -0.470 RESID 57 (F): -2.050 -0.184 ----- 1.159 0.938 -0.279 RESID 58 (R): -4.965 -1.030 ----- 0.513 -0.140 -0.510 RESID 59 (A): -3.505 -0.002 ----- -0.356 -0.499 -0.021 RESID 60 (R): -1.548 0.015 ----- -0.168 0.081 -0.570 RESID 61 (V): -0.106 -0.480 ----- 0.210 0.157 -0.268 RESID 62 (D): -0.613 -0.622 ----- 0.860 2.279 0.112 RESID 63 (D): -5.623 -0.298 ----- 0.587 0.362 -0.336 RESID 64 (A): -2.999 0.037 ----- -0.183 0.356 -0.012 RESID 65 (I): -3.410 -0.618 ----- 0.156 -0.085 0.218 RESID 66 (R): -3.433 -0.286 ----- 0.865 -0.472 0.430 RESID 67 (E): -0.645 -0.201 ----- 0.096 0.174 0.251 RESID 68 (G): -3.421 ----- ----- 0.246 ----- -0.219 RESID 69 (L): -5.662 0.020 ----- -0.379 -0.985 -1.105 RESID 70 (K): 2.244 -0.865 ----- 0.985 -0.548 0.031 RESID 71 (A): -2.424 -0.270 ----- 0.938 -0.524 -0.738 RESID 72 (L): -3.360 -0.224 ----- 0.326 1.229 -0.174 RESID 73 (G): -2.087 ----- ----- 0.222 ----- 0.096 RESID 74 (Y): -0.295 -0.446 ----- 1.306 -3.209 -0.370 RESID 75 (Y): 0.973 -0.467 ----- -1.425 -2.074 -0.106 RESID 76 (Q): 6.433 0.098 ----- 0.299 0.992 1.546 RESID 77 (P): ----- 0.354 ----- 0.547 2.165 ----- RESID 78 (T): -8.520 0.183 ----- -1.174 2.635 0.341 RESID 79 (I): -4.494 -0.087 ----- 0.630 1.546 0.589 RESID 80 (E): -0.304 0.375 ----- 0.119 1.063 -0.012 RESID 81 (F): 4.354 0.262 ----- 0.616 -0.851 0.741 RESID 82 (D): -2.498 -0.260 ----- 0.931 0.792 0.614 RESID 83 (L): 0.153 0.204 ----- -1.067 -1.054 -0.244 RESID 84 (R): 3.975 -0.385 ----- -0.285 -2.853 0.170 RESID 85 (P): ----- 0.297 ----- -4.002 -0.277 ----- RESID 86 (P): ----- -0.198 ----- 1.401 -0.829 ----- RESID 87 (P): ----- 0.133 ----- -0.796 0.231 ----- RESID 88 (K): 0.635 -0.463 ----- 0.845 -0.338 0.183 RESID 89 (K): -6.762 -0.131 ----- -0.304 1.644 -0.421 RESID 90 (G): 1.953 ----- ----- -1.315 ----- 0.906 RESID 91 (R): -3.130 -0.314 ----- -0.599 -0.222 -0.316 RESID 92 (Q): 4.446 -0.411 ----- 0.563 -3.145 0.481 RESID 93 (V): 1.321 0.332 ----- 0.445 0.925 0.120 RESID 94 (L): -3.586 -0.093 ----- -0.238 0.584 0.007 RESID 95 (I): -0.308 0.513 ----- -1.377 0.030 0.427 RESID 96 (A): 1.205 -1.006 ----- -0.879 -1.618 0.268 RESID 97 (K): -1.616 -0.586 ----- 0.459 -1.919 0.811 RESID 98 (V): 2.824 -0.353 ----- 1.141 -1.638 -0.050 RESID 99 (T): 0.246 -0.161 ----- -1.926 0.530 0.810 RESID 100 (P): ----- -1.058 ----- 2.329 -1.242 ----- RESID 101 (G): -7.057 ----- ----- -0.549 ----- -0.254 RESID 102 (V): -5.565 -0.667 ----- 0.704 -1.067 0.121 RESID 103 (L): 1.319 -1.139 ----- 0.037 -1.850 -0.184 RESID 104 (E): -2.564 -0.269 ----- -0.126 0.780 0.442 RESID 105 (H): -2.471 ----- ----- 1.261 -1.326 -0.106 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 74 Average Difference: 1.267 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 88 Average Difference: 0.146 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 83 Average Difference: 0.070 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 77 Average Difference: 0.142 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 74 Average Difference: -0.042 +/- 0.485 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.402 0.665 RESID 23 (N): CA 52.614 52.614 53.985 -1.371 RESID 23 (N): CB 38.870 38.870 38.373 0.497 RESID 24 (V): N 118.307 118.307 114.629 3.678 RESID 24 (V): HA 4.899 4.899 5.259 -0.360 RESID 24 (V): CA 60.235 60.235 59.592 0.643 RESID 24 (V): CB 34.772 34.772 36.365 -1.593 RESID 24 (V): H 8.277 8.277 7.855 0.422 RESID 25 (R): N 124.399 124.399 121.814 2.585 RESID 25 (R): HA 4.520 4.520 4.695 -0.175 RESID 25 (R): CA 54.274 54.274 54.711 -0.437 RESID 25 (R): CB 32.880 32.880 32.222 0.658 RESID 25 (R): H 8.950 8.950 8.401 0.549 RESID 26 (L): N 124.758 124.758 125.766 -1.008 RESID 26 (L): HA 5.019 5.019 4.957 0.062 RESID 26 (L): CA 53.691 53.691 53.499 0.192 RESID 26 (L): CB 43.020 43.020 41.678 1.342 RESID 26 (L): H 8.709 8.709 8.600 0.109 RESID 27 (Q): N 126.150 126.150 125.051 1.099 RESID 27 (Q): HA 4.572 4.572 4.325 0.247 RESID 27 (Q): CA 54.274 54.274 55.385 -1.111 RESID 27 (Q): CB 31.457 31.457 29.478 1.979 RESID 27 (Q): H 8.898 8.898 8.196 0.702 RESID 28 (V): N 123.821 123.821 125.906 -2.085 RESID 28 (V): HA 4.757 4.757 4.061 0.696 RESID 28 (V): CA 61.077 61.077 62.940 -1.863 RESID 28 (V): CB 32.758 32.758 31.645 1.113 RESID 28 (V): H 8.598 8.598 8.588 0.010 RESID 29 (E): N 126.682 126.682 128.226 -1.544 RESID 29 (E): HA 4.675 4.675 4.641 0.034 RESID 29 (E): CA 54.792 54.792 55.377 -0.585 RESID 29 (E): CB 33.113 33.113 33.072 0.041 RESID 29 (E): H 9.063 9.063 8.494 0.569 RESID 30 (G): N 106.575 106.575 112.320 -5.745 RESID 30 (G): CA 44.490 44.490 45.363 -0.873 RESID 30 (G): H 8.558 8.558 8.793 -0.235 RESID 31 (L): N 115.112 115.112 118.513 -3.401 RESID 31 (L): HA 4.650 4.650 4.728 -0.078 RESID 31 (L): CA 52.459 52.459 53.702 -1.243 RESID 31 (L): CB 44.360 44.360 45.261 -0.901 RESID 31 (L): H 7.922 7.922 7.619 0.303 RESID 32 (S): N 111.976 111.976 113.964 -1.988 RESID 32 (S): HA 4.656 4.656 4.948 -0.292 RESID 32 (S): CA 56.950 56.950 57.115 -0.165 RESID 32 (S): CB 65.743 65.743 65.697 0.046 RESID 32 (S): H 7.972 7.972 8.258 -0.286 RESID 33 (G): N 107.294 107.294 109.239 -1.945 RESID 33 (G): CA 46.663 46.663 46.904 -0.241 RESID 33 (G): H 8.850 8.850 8.751 0.099 RESID 34 (Q): HA 3.815 3.815 4.480 -0.665 RESID 34 (Q): CA 57.917 57.917 57.491 0.426 RESID 34 (Q): CB 28.544 28.544 29.217 -0.673 RESID 35 (L): N 117.563 117.563 121.198 -3.635 RESID 35 (L): HA 3.751 3.751 4.019 -0.268 RESID 35 (L): CA 59.717 59.717 59.012 0.705 RESID 35 (L): CB 42.027 42.027 41.167 0.860 RESID 35 (L): H 7.712 7.712 8.618 -0.906 RESID 36 (E): N 116.196 116.196 118.162 -1.966 RESID 36 (E): HA 3.388 3.388 3.992 -0.604 RESID 36 (E): CA 59.263 59.263 59.410 -0.147 RESID 36 (E): CB 28.614 28.614 29.022 -0.408 RESID 36 (E): H 6.729 6.729 8.023 -1.294 RESID 37 (K): N 116.536 116.536 119.302 -2.766 RESID 37 (K): HA 3.734 3.734 4.049 -0.315 RESID 37 (K): CA 60.010 60.010 59.088 0.922 RESID 37 (K): CB 32.521 32.521 32.123 0.398 RESID 37 (K): H 7.593 7.593 7.729 -0.136 RESID 38 (N): N 117.400 117.400 118.568 -1.168 RESID 38 (N): HA 4.299 4.299 4.475 -0.176 RESID 38 (N): CA 56.312 56.312 56.429 -0.117 RESID 38 (N): CB 38.312 38.312 38.572 -0.260 RESID 38 (N): H 8.376 8.376 8.394 -0.018 RESID 39 (V): N 117.957 117.957 119.787 -1.830 RESID 39 (V): HA 3.431 3.431 3.547 -0.116 RESID 39 (V): CA 67.475 67.475 67.458 0.017 RESID 39 (V): CB 31.404 31.404 31.678 -0.274 RESID 39 (V): H 7.836 7.836 8.727 -0.891 RESID 40 (R): N 118.278 118.278 120.094 -1.816 RESID 40 (R): HA 3.725 3.725 3.840 -0.115 RESID 40 (R): CA 60.149 60.149 59.951 0.198 RESID 40 (R): CB 29.242 29.242 29.973 -0.730 RESID 40 (R): H 8.620 8.620 7.775 0.845 RESID 41 (A): N 118.911 118.911 120.577 -1.666 RESID 41 (A): HA 4.076 4.076 4.027 0.049 RESID 41 (A): CA 55.126 55.126 55.072 0.054 RESID 41 (A): CB 17.590 17.590 18.134 -0.544 RESID 41 (A): H 7.735 7.735 7.744 -0.009 RESID 42 (Q): N 115.896 115.896 118.258 -2.362 RESID 42 (Q): HA 3.967 3.967 4.054 -0.087 RESID 42 (Q): CA 57.496 57.496 58.814 -1.318 RESID 42 (Q): CB 28.474 28.474 28.435 0.039 RESID 42 (Q): H 7.494 7.494 7.665 -0.171 RESID 43 (L): N 116.448 116.448 119.421 -2.973 RESID 43 (L): HA 3.941 3.941 3.902 0.039 RESID 43 (L): CA 56.447 56.447 57.895 -1.448 RESID 43 (L): CB 41.312 41.312 41.500 -0.188 RESID 43 (L): H 8.134 8.134 8.467 -0.333 RESID 44 (S): N 113.000 113.000 111.810 1.190 RESID 44 (S): HA 4.166 4.166 4.335 -0.169 RESID 44 (S): CA 61.545 61.545 60.680 0.865 RESID 44 (S): CB 63.219 63.219 63.380 -0.161 RESID 44 (S): H 7.691 7.691 7.753 -0.062 RESID 45 (T): N 108.296 108.296 116.361 -8.065 RESID 45 (T): HA 4.240 4.240 4.187 0.053 RESID 45 (T): CA 62.382 62.382 63.236 -0.854 RESID 45 (T): CB 69.219 69.219 69.073 0.146 RESID 45 (T): H 7.271 7.271 7.476 -0.205 RESID 46 (I): N 120.851 120.851 121.008 -0.157 RESID 46 (I): HA 3.933 3.933 3.647 0.286 RESID 46 (I): CA 61.202 61.202 62.520 -1.318 RESID 46 (I): CB 37.915 37.915 38.379 -0.464 RESID 46 (I): H 7.346 7.346 7.480 -0.134 RESID 47 (E): N 124.953 124.953 122.204 2.749 RESID 47 (E): HA 4.148 4.148 4.002 0.146 RESID 47 (E): CA 57.568 57.568 58.123 -0.555 RESID 47 (E): CB 29.660 29.660 28.751 0.909 RESID 47 (E): H 8.585 8.585 8.443 0.142 RESID 48 (S): N 113.509 113.509 112.854 0.655 RESID 48 (S): HA 4.459 4.459 4.636 -0.177 RESID 48 (S): CA 58.335 58.335 59.436 -1.101 RESID 48 (S): CB 64.392 64.392 62.779 1.613 RESID 48 (S): H 8.270 8.270 8.140 0.130 RESID 49 (D): N 120.262 120.262 122.693 -2.431 RESID 49 (D): HA 4.788 4.788 4.609 0.179 RESID 49 (D): CA 54.149 54.149 53.545 0.604 RESID 49 (D): CB 41.691 41.691 40.096 1.595 RESID 49 (D): H 7.839 7.839 7.950 -0.111 RESID 50 (E): N 118.642 118.642 116.581 2.061 RESID 50 (E): HA 3.978 3.978 3.967 0.011 RESID 50 (E): CA 56.307 56.307 57.057 -0.750 RESID 50 (E): CB 28.404 28.404 28.225 0.179 RESID 50 (E): H 8.280 8.280 8.179 0.101 RESID 51 (V): N 114.289 114.289 117.342 -3.053 RESID 51 (V): HA 4.112 4.112 4.724 -0.612 RESID 51 (V): CA 60.289 60.289 60.279 0.010 RESID 51 (V): CB 33.986 33.986 34.820 -0.834 RESID 51 (V): H 8.089 8.089 8.019 0.070 RESID 52 (T): N 118.021 118.021 115.976 2.045 RESID 52 (T): HA 4.459 4.459 4.752 -0.293 RESID 52 (T): CA 59.034 59.034 58.744 0.290 RESID 52 (T): CB 69.943 69.943 68.647 1.296 RESID 52 (T): H 8.187 8.187 8.299 -0.112 RESID 53 (P): HA 4.290 4.290 4.091 0.199 RESID 53 (P): CA 62.049 62.049 63.303 -1.254 RESID 53 (P): CB 28.420 28.420 31.883 -3.463 RESID 54 (D): N 122.987 122.987 122.276 0.711 RESID 54 (D): HA 4.448 4.448 4.752 -0.304 RESID 54 (D): CA 53.160 53.160 52.873 0.287 RESID 54 (D): CB 41.971 41.971 44.684 -2.713 RESID 54 (D): H 8.472 8.472 7.706 0.766 RESID 55 (R): HA 3.715 3.715 4.061 -0.346 RESID 55 (R): CA 59.800 59.800 59.389 0.411 RESID 55 (R): CB 29.590 29.590 29.778 -0.188 RESID 56 (R): N 118.544 118.544 119.149 -0.605 RESID 56 (R): HA 3.976 3.976 4.191 -0.215 RESID 56 (R): CA 58.824 58.824 57.840 0.984 RESID 56 (R): CB 29.451 29.451 29.152 0.299 RESID 56 (R): H 7.692 7.692 8.054 -0.362 RESID 57 (F): N 120.808 120.808 123.218 -2.410 RESID 57 (F): HA 4.062 4.062 4.298 -0.236 RESID 57 (F): CA 61.824 61.824 61.051 0.773 RESID 57 (F): CB 39.846 39.846 39.004 0.842 RESID 57 (F): H 7.980 7.980 8.104 -0.124 RESID 58 (R): N 114.717 114.717 119.652 -4.935 RESID 58 (R): HA 2.948 2.948 4.064 -1.116 RESID 58 (R): CA 60.079 60.079 59.589 0.490 RESID 58 (R): CB 29.521 29.521 29.664 -0.143 RESID 58 (R): H 8.245 8.245 8.806 -0.561 RESID 59 (A): N 118.286 118.286 121.624 -3.338 RESID 59 (A): HA 4.019 4.019 3.990 0.029 RESID 59 (A): CA 54.908 54.908 55.394 -0.486 RESID 59 (A): CB 17.844 17.844 18.360 -0.516 RESID 59 (A): H 7.677 7.677 7.799 -0.122 RESID 60 (R): N 116.909 116.909 119.124 -2.215 RESID 60 (R): HA 3.969 3.969 3.995 -0.026 RESID 60 (R): CA 58.963 58.963 59.363 -0.400 RESID 60 (R): CB 29.869 29.869 29.901 -0.032 RESID 60 (R): H 7.391 7.391 8.071 -0.680 RESID 61 (V): N 119.623 119.623 119.617 0.006 RESID 61 (V): HA 3.120 3.120 3.603 -0.483 RESID 61 (V): CA 66.638 66.638 66.596 0.042 RESID 61 (V): CB 31.125 31.125 30.648 0.477 RESID 61 (V): H 7.648 7.648 8.165 -0.517 RESID 62 (D): N 119.195 119.195 120.604 -1.409 RESID 62 (D): HA 3.990 3.990 4.639 -0.649 RESID 62 (D): CA 58.475 58.475 58.214 0.261 RESID 62 (D): CB 43.056 43.056 40.797 2.259 RESID 62 (D): H 8.613 8.613 8.858 -0.245 RESID 63 (D): N 114.273 114.273 119.790 -5.517 RESID 63 (D): HA 4.160 4.160 4.482 -0.322 RESID 63 (D): CA 57.707 57.707 57.050 0.657 RESID 63 (D): CB 41.242 41.242 41.167 0.075 RESID 63 (D): H 8.073 8.073 8.600 -0.527 RESID 64 (A): N 119.771 119.771 123.187 -3.416 RESID 64 (A): HA 4.049 4.049 4.012 0.037 RESID 64 (A): CA 55.056 55.056 55.297 -0.241 RESID 64 (A): CB 18.706 18.706 18.340 0.366 RESID 64 (A): H 7.623 7.623 7.958 -0.335 RESID 65 (I): N 116.385 116.385 119.561 -3.176 RESID 65 (I): HA 3.397 3.397 3.575 -0.178 RESID 65 (I): CA 65.801 65.801 66.399 -0.598 RESID 65 (I): CB 37.753 37.753 37.824 -0.071 RESID 65 (I): H 8.366 8.366 7.993 0.373 RESID 66 (R): N 116.201 116.201 119.683 -3.482 RESID 66 (R): HA 3.630 3.630 3.913 -0.283 RESID 66 (R): CA 60.638 60.638 59.872 0.766 RESID 66 (R): CB 29.521 29.521 29.998 -0.477 RESID 66 (R): H 8.486 8.486 7.920 0.566 RESID 67 (E): N 119.373 119.373 119.214 0.159 RESID 67 (E): HA 3.855 3.855 4.068 -0.213 RESID 67 (E): CA 59.382 59.382 59.707 -0.325 RESID 67 (E): CB 29.242 29.242 29.376 -0.134 RESID 67 (E): H 8.551 8.551 8.382 0.169 RESID 68 (G): N 104.742 104.742 107.435 -2.693 RESID 68 (G): CA 46.963 46.963 46.871 0.092 RESID 68 (G): H 8.013 8.013 8.149 -0.136 RESID 69 (L): N 117.268 117.268 122.713 -5.445 RESID 69 (L): HA 4.092 4.092 4.060 0.032 RESID 69 (L): CA 57.216 57.216 57.353 -0.137 RESID 69 (L): CB 40.852 40.852 41.800 -0.948 RESID 69 (L): H 7.885 7.885 8.941 -1.056 RESID 70 (K): N 121.607 121.607 119.469 2.138 RESID 70 (K): HA 3.296 3.296 4.319 -1.023 RESID 70 (K): CA 59.940 59.940 58.674 1.266 RESID 70 (K): CB 31.753 31.753 32.432 -0.679 RESID 70 (K): H 8.386 8.386 8.410 -0.024 RESID 71 (A): N 117.804 117.804 120.193 -2.389 RESID 71 (A): HA 4.020 4.020 4.344 -0.324 RESID 71 (A): CA 54.289 54.289 53.098 1.191 RESID 71 (A): CB 18.427 18.427 19.339 -0.912 RESID 71 (A): H 6.983 6.983 7.583 -0.600 RESID 72 (L): N 113.601 113.601 117.059 -3.458 RESID 72 (L): HA 4.356 4.356 4.488 -0.132 RESID 72 (L): CA 53.870 53.870 54.063 -0.193 RESID 72 (L): CB 43.126 43.126 42.581 0.545 RESID 72 (L): H 7.043 7.043 7.121 -0.078 RESID 73 (G): N 103.009 103.009 104.055 -1.046 RESID 73 (G): CA 44.800 44.800 44.548 0.252 RESID 73 (G): H 7.435 7.435 7.594 -0.159 RESID 74 (Y): N 119.206 119.206 118.174 1.032 RESID 74 (Y): HA 4.522 4.522 5.031 -0.509 RESID 74 (Y): CA 57.498 57.498 55.714 1.784 RESID 74 (Y): CB 37.195 37.195 41.479 -4.284 RESID 74 (Y): H 7.369 7.369 7.741 -0.372 RESID 75 (Y): N 120.134 120.134 118.723 1.411 RESID 75 (Y): HA 4.170 4.170 4.683 -0.513 RESID 75 (Y): CA 58.265 58.265 59.743 -1.478 RESID 75 (Y): CB 38.939 38.939 40.474 -1.535 RESID 75 (Y): H 8.884 8.884 8.843 0.041 RESID 76 (Q): N 120.184 120.184 117.810 2.374 RESID 76 (Q): HA 4.856 4.856 4.664 0.192 RESID 76 (Q): CA 53.602 53.602 53.554 0.048 RESID 76 (Q): CB 29.782 29.782 29.634 0.148 RESID 76 (Q): H 9.792 9.792 8.221 1.571 RESID 77 (P): HA 4.598 4.598 4.170 0.428 RESID 77 (P): CA 63.707 63.707 63.300 0.407 RESID 77 (P): CB 33.777 33.777 31.710 2.067 RESID 78 (T): N 112.352 112.352 121.065 -8.713 RESID 78 (T): HA 4.390 4.390 4.117 0.273 RESID 78 (T): CA 61.963 61.963 63.642 -1.679 RESID 78 (T): CB 70.824 70.824 68.229 2.595 RESID 78 (T): H 8.423 8.423 8.055 0.368 RESID 79 (I): N 124.666 124.666 128.993 -4.327 RESID 79 (I): HA 4.324 4.324 4.466 -0.142 RESID 79 (I): CA 60.986 60.986 60.241 0.745 RESID 79 (I): CB 40.335 40.335 38.986 1.349 RESID 79 (I): H 8.584 8.584 7.847 0.737 RESID 80 (E): N 125.820 125.820 125.788 0.032 RESID 80 (E): HA 4.485 4.485 4.245 0.240 RESID 80 (E): CA 53.999 53.999 54.761 -0.762 RESID 80 (E): CB 33.089 33.089 32.923 0.166 RESID 80 (E): H 8.375 8.375 8.587 -0.212 RESID 81 (F): N 120.215 120.215 117.756 2.459 RESID 81 (F): HA 5.522 5.522 5.586 -0.064 RESID 81 (F): CA 57.359 57.359 55.458 1.901 RESID 81 (F): CB 42.149 42.149 42.422 -0.273 RESID 81 (F): H 8.916 8.916 8.281 0.635 RESID 82 (D): N 120.518 120.518 124.901 -4.383 RESID 82 (D): HA 4.641 4.641 4.903 -0.262 RESID 82 (D): CA 53.521 53.521 53.147 0.374 RESID 82 (D): CB 43.335 43.335 42.379 0.956 RESID 82 (D): H 9.110 9.110 8.653 0.457 RESID 83 (L): N 126.131 126.131 125.641 0.490 RESID 83 (L): HA 4.710 4.710 5.336 -0.626 RESID 83 (L): CA 54.079 54.079 53.705 0.374 RESID 83 (L): CB 42.092 42.092 45.094 -3.002 RESID 83 (L): H 8.399 8.399 8.515 -0.116 RESID 84 (R): N 127.832 127.832 123.347 4.485 RESID 84 (R): HA 4.404 4.404 4.883 -0.479 RESID 84 (R): CA 53.055 53.055 52.617 0.438 RESID 84 (R): CB 27.379 27.379 29.994 -2.615 RESID 84 (R): H 8.719 8.719 9.092 -0.373 RESID 85 (P): HA 4.514 4.514 4.266 0.248 RESID 85 (P): CA 61.521 61.521 65.406 -3.885 RESID 85 (P): CB 30.243 30.243 30.342 -0.099 RESID 86 (P): HA 4.521 4.521 4.747 -0.227 RESID 86 (P): CA 61.448 61.448 59.941 1.508 RESID 86 (P): CB 30.316 30.316 31.029 -0.713 RESID 87 (P): HA 4.566 4.566 4.389 0.177 RESID 87 (P): CA 61.727 61.727 62.633 -0.906 RESID 87 (P): CB 32.661 32.661 32.416 0.245 RESID 88 (K): N 118.637 118.637 117.540 1.097 RESID 88 (K): HA 3.874 3.874 4.304 -0.430 RESID 88 (K): CA 58.684 58.684 57.917 0.767 RESID 88 (K): CB 32.102 32.102 32.420 -0.319 RESID 88 (K): H 8.559 8.559 8.343 0.216 RESID 89 (K): N 113.907 113.907 120.628 -6.721 RESID 89 (K): HA 4.316 4.316 4.491 -0.175 RESID 89 (K): CA 55.360 55.360 55.556 -0.196 RESID 89 (K): CB 34.875 34.875 33.212 1.663 RESID 89 (K): H 7.553 7.553 8.051 -0.498 RESID 90 (G): N 108.871 108.871 106.568 2.303 RESID 90 (G): CA 43.893 43.893 45.458 -1.565 RESID 90 (G): H 8.417 8.417 7.503 0.914 RESID 91 (R): N 117.000 117.000 119.691 -2.691 RESID 91 (R): HA 4.116 4.116 4.415 -0.299 RESID 91 (R): CA 56.242 56.242 57.224 -0.981 RESID 91 (R): CB 31.823 31.823 32.217 -0.394 RESID 91 (R): H 8.291 8.291 8.127 0.164 RESID 92 (Q): N 121.361 121.361 116.765 4.596 RESID 92 (Q): HA 4.261 4.261 4.777 -0.516 RESID 92 (Q): CA 55.196 55.196 54.926 0.270 RESID 92 (Q): CB 29.242 29.242 33.386 -4.144 RESID 92 (Q): H 8.374 8.374 7.664 0.710 RESID 93 (V): N 126.074 126.074 123.787 2.287 RESID 93 (V): HA 4.390 4.390 4.279 0.111 RESID 93 (V): CA 62.312 62.312 61.023 1.288 RESID 93 (V): CB 33.710 33.710 35.137 -1.427 RESID 93 (V): H 8.786 8.786 8.306 0.480 RESID 94 (L): N 126.555 126.555 128.141 -1.586 RESID 94 (L): HA 4.848 4.848 5.001 -0.153 RESID 94 (L): CA 53.172 53.172 53.608 -0.436 RESID 94 (L): CB 44.312 44.312 45.133 -0.821 RESID 94 (L): H 8.490 8.490 8.117 0.373 RESID 95 (I): N 125.964 125.964 125.623 0.341 RESID 95 (I): HA 4.693 4.693 4.269 0.424 RESID 95 (I): CA 60.010 60.010 61.003 -0.993 RESID 95 (I): CB 39.219 39.219 39.834 -0.615 RESID 95 (I): H 8.854 8.854 8.607 0.247 RESID 96 (A): N 128.118 128.118 127.872 0.246 RESID 96 (A): HA 4.485 4.485 5.670 -1.185 RESID 96 (A): CA 49.684 49.684 50.370 -0.687 RESID 96 (A): CB 20.032 20.032 21.062 -1.030 RESID 96 (A): H 8.740 8.740 8.536 0.204 RESID 97 (K): N 123.492 123.492 125.708 -2.216 RESID 97 (K): HA 4.382 4.382 4.924 -0.542 RESID 97 (K): CA 55.475 55.475 55.246 0.229 RESID 97 (K): CB 32.242 32.242 33.610 -1.368 RESID 97 (K): H 8.949 8.949 8.317 0.632 RESID 98 (V): N 126.648 126.648 125.154 1.494 RESID 98 (V): HA 4.416 4.416 4.950 -0.534 RESID 98 (V): CA 61.335 61.335 60.072 1.263 RESID 98 (V): CB 33.497 33.497 35.444 -1.948 RESID 98 (V): H 8.704 8.704 9.111 -0.407 RESID 99 (T): N 122.549 122.549 122.767 -0.218 RESID 99 (T): HA 4.540 4.540 4.723 -0.183 RESID 99 (T): CA 59.065 59.065 60.658 -1.593 RESID 99 (T): CB 69.827 69.827 69.496 0.331 RESID 99 (T): H 8.824 8.824 8.289 0.535 RESID 100 (P): HA 3.500 3.500 4.450 -0.950 RESID 100 (P): CA 65.382 65.382 63.826 1.556 RESID 100 (P): CB 31.544 31.544 32.253 -0.709 RESID 101 (G): N 100.098 100.098 106.196 -6.098 RESID 101 (G): CA 44.242 44.242 45.081 -0.839 RESID 101 (G): H 7.772 7.772 7.973 -0.201 RESID 102 (V): N 116.731 116.731 122.244 -5.513 RESID 102 (V): HA 3.926 3.926 4.528 -0.602 RESID 102 (V): CA 62.173 62.173 61.418 0.755 RESID 102 (V): CB 33.149 33.149 34.568 -1.419 RESID 102 (V): H 8.178 8.178 8.036 0.142 RESID 103 (L): N 127.188 127.188 125.526 1.662 RESID 103 (L): HA 3.639 3.639 4.794 -1.155 RESID 103 (L): CA 54.289 54.289 53.460 0.829 RESID 103 (L): CB 42.847 42.847 44.514 -1.667 RESID 103 (L): H 8.235 8.235 8.377 -0.142 RESID 104 (E): N 124.772 124.772 125.026 -0.254 RESID 104 (E): HA 4.117 4.117 4.408 -0.291 RESID 104 (E): CA 56.242 56.242 56.593 -0.351 RESID 104 (E): CB 30.707 30.707 30.500 0.207 RESID 104 (E): H 8.555 8.555 7.943 0.612 RESID 105 (H): N 119.321 119.321 119.779 -0.458 RESID 105 (H): CA 56.866 56.866 56.821 0.045 RESID 105 (H): CB 30.852 30.852 30.582 0.270 RESID 105 (H): H 8.321 8.321 8.561 -0.240 N HA C CA CB H RESID 24 (V): 3.678 -0.360 ----- 0.643 -1.593 0.422 RESID 25 (R): 2.585 -0.175 ----- -0.437 0.658 0.549 RESID 26 (L): -1.008 0.062 ----- 0.192 1.342 0.109 RESID 27 (Q): 1.099 0.247 ----- -1.111 1.979 0.702 RESID 28 (V): -2.085 0.696 ----- -1.863 1.113 0.010 RESID 29 (E): -1.544 0.034 ----- -0.585 0.041 0.569 RESID 30 (G): -5.745 ----- ----- -0.873 ----- -0.235 RESID 31 (L): -3.401 -0.078 ----- -1.243 -0.901 0.303 RESID 32 (S): -1.988 -0.292 ----- -0.165 0.046 -0.286 RESID 33 (G): -1.945 ----- ----- -0.241 ----- 0.099 RESID 34 (Q): ----- -0.665 ----- 0.426 -0.673 ----- RESID 35 (L): -3.635 -0.268 ----- 0.705 0.860 -0.906 RESID 36 (E): -1.966 -0.604 ----- -0.147 -0.408 -1.294 RESID 37 (K): -2.766 -0.315 ----- 0.922 0.398 -0.136 RESID 38 (N): -1.168 -0.176 ----- -0.117 -0.260 -0.018 RESID 39 (V): -1.830 -0.116 ----- 0.017 -0.274 -0.891 RESID 40 (R): -1.816 -0.115 ----- 0.198 -0.730 0.845 RESID 41 (A): -1.666 0.049 ----- 0.054 -0.544 -0.009 RESID 42 (Q): -2.362 -0.087 ----- -1.318 0.039 -0.171 RESID 43 (L): -2.973 0.039 ----- -1.448 -0.188 -0.333 RESID 44 (S): 1.190 -0.169 ----- 0.865 -0.161 -0.062 RESID 45 (T): -8.065 0.053 ----- -0.854 0.146 -0.205 RESID 46 (I): -0.157 0.286 ----- -1.318 -0.464 -0.134 RESID 47 (E): 2.749 0.146 ----- -0.555 0.909 0.142 RESID 48 (S): 0.655 -0.177 ----- -1.101 1.613 0.130 RESID 49 (D): -2.431 0.179 ----- 0.604 1.595 -0.111 RESID 50 (E): 2.061 0.011 ----- -0.750 0.179 0.101 RESID 51 (V): -3.053 -0.612 ----- 0.010 -0.834 0.070 RESID 52 (T): 2.045 -0.293 ----- 0.290 1.296 -0.112 RESID 53 (P): ----- 0.199 ----- -1.254 -3.463 ----- RESID 54 (D): 0.711 -0.304 ----- 0.287 -2.713 0.766 RESID 55 (R): ----- -0.346 ----- 0.411 -0.188 ----- RESID 56 (R): -0.605 -0.215 ----- 0.984 0.299 -0.362 RESID 57 (F): -2.410 -0.236 ----- 0.773 0.842 -0.124 RESID 58 (R): -4.935 -1.116 ----- 0.490 -0.143 -0.561 RESID 59 (A): -3.338 0.029 ----- -0.486 -0.516 -0.122 RESID 60 (R): -2.215 -0.026 ----- -0.400 -0.032 -0.680 RESID 61 (V): 0.006 -0.483 ----- 0.042 0.477 -0.517 RESID 62 (D): -1.409 -0.649 ----- 0.261 2.259 -0.245 RESID 63 (D): -5.517 -0.322 ----- 0.657 0.075 -0.527 RESID 64 (A): -3.416 0.037 ----- -0.241 0.366 -0.335 RESID 65 (I): -3.176 -0.178 ----- -0.598 -0.071 0.373 RESID 66 (R): -3.482 -0.283 ----- 0.766 -0.477 0.566 RESID 67 (E): 0.159 -0.213 ----- -0.325 -0.134 0.169 RESID 68 (G): -2.693 ----- ----- 0.092 ----- -0.136 RESID 69 (L): -5.445 0.032 ----- -0.137 -0.948 -1.056 RESID 70 (K): 2.138 -1.023 ----- 1.266 -0.679 -0.024 RESID 71 (A): -2.389 -0.324 ----- 1.191 -0.912 -0.600 RESID 72 (L): -3.458 -0.132 ----- -0.193 0.545 -0.078 RESID 73 (G): -1.046 ----- ----- 0.252 ----- -0.159 RESID 74 (Y): 1.032 -0.509 ----- 1.784 -4.284 -0.372 RESID 75 (Y): 1.411 -0.513 ----- -1.478 -1.535 0.041 RESID 76 (Q): 2.374 0.192 ----- 0.048 0.148 1.571 RESID 77 (P): ----- 0.428 ----- 0.407 2.067 ----- RESID 78 (T): -8.713 0.273 ----- -1.679 2.595 0.368 RESID 79 (I): -4.327 -0.142 ----- 0.745 1.349 0.737 RESID 80 (E): 0.032 0.240 ----- -0.762 0.166 -0.212 RESID 81 (F): 2.459 -0.064 ----- 1.901 -0.273 0.635 RESID 82 (D): -4.383 -0.262 ----- 0.374 0.956 0.457 RESID 83 (L): 0.490 -0.626 ----- 0.374 -3.002 -0.116 RESID 84 (R): 4.485 -0.479 ----- 0.438 -2.615 -0.373 RESID 85 (P): ----- 0.248 ----- -3.885 -0.099 ----- RESID 86 (P): ----- -0.227 ----- 1.508 -0.713 ----- RESID 87 (P): ----- 0.177 ----- -0.906 0.245 ----- RESID 88 (K): 1.097 -0.430 ----- 0.767 -0.319 0.216 RESID 89 (K): -6.721 -0.175 ----- -0.196 1.663 -0.498 RESID 90 (G): 2.303 ----- ----- -1.565 ----- 0.914 RESID 91 (R): -2.691 -0.299 ----- -0.981 -0.394 0.164 RESID 92 (Q): 4.596 -0.516 ----- 0.270 -4.144 0.710 RESID 93 (V): 2.287 0.111 ----- 1.288 -1.427 0.480 RESID 94 (L): -1.586 -0.153 ----- -0.436 -0.821 0.373 RESID 95 (I): 0.341 0.424 ----- -0.993 -0.615 0.247 RESID 96 (A): 0.246 -1.185 ----- -0.687 -1.030 0.204 RESID 97 (K): -2.216 -0.542 ----- 0.229 -1.368 0.632 RESID 98 (V): 1.494 -0.534 ----- 1.263 -1.948 -0.407 RESID 99 (T): -0.218 -0.183 ----- -1.593 0.331 0.535 RESID 100 (P): ----- -0.950 ----- 1.556 -0.709 ----- RESID 101 (G): -6.098 ----- ----- -0.839 ----- -0.201 RESID 102 (V): -5.513 -0.602 ----- 0.755 -1.419 0.142 RESID 103 (L): 1.662 -1.155 ----- 0.829 -1.667 -0.142 RESID 104 (E): -0.254 -0.291 ----- -0.351 0.207 0.612 RESID 105 (H): -0.458 ----- ----- 0.045 0.270 -0.240 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 74 Average Difference: 1.283 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 88 Average Difference: 0.172 +/- 0.395 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: 0.968 ppm Count: 83 Average Difference: 0.102 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 77 Average Difference: 0.235 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 74 Average Difference: -0.027 +/- 0.492 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.822 0.245 RESID 23 (N): CA 52.614 52.614 53.584 -0.970 RESID 23 (N): CB 38.870 38.870 37.858 1.012 RESID 24 (V): N 118.307 118.307 115.769 2.538 RESID 24 (V): HA 4.899 4.899 5.027 -0.128 RESID 24 (V): CA 60.235 60.235 60.589 -0.354 RESID 24 (V): CB 34.772 34.772 35.588 -0.816 RESID 24 (V): H 8.277 8.277 7.664 0.613 RESID 25 (R): N 124.399 124.399 122.520 1.879 RESID 25 (R): HA 4.520 4.520 4.721 -0.201 RESID 25 (R): CA 54.274 54.274 55.173 -0.899 RESID 25 (R): CB 32.880 32.880 33.427 -0.547 RESID 25 (R): H 8.950 8.950 8.593 0.357 RESID 26 (L): N 124.758 124.758 125.830 -1.072 RESID 26 (L): HA 5.019 5.019 4.471 0.548 RESID 26 (L): CA 53.691 53.691 54.663 -0.972 RESID 26 (L): CB 43.020 43.020 42.242 0.778 RESID 26 (L): H 8.709 8.709 8.627 0.082 RESID 27 (Q): N 126.150 126.150 122.897 3.253 RESID 27 (Q): HA 4.572 4.572 4.593 -0.021 RESID 27 (Q): CA 54.274 54.274 54.811 -0.537 RESID 27 (Q): CB 31.457 31.457 30.613 0.844 RESID 27 (Q): H 8.898 8.898 8.395 0.503 RESID 28 (V): N 123.821 123.821 120.842 2.979 RESID 28 (V): HA 4.757 4.757 4.491 0.266 RESID 28 (V): CA 61.077 61.077 60.983 0.094 RESID 28 (V): CB 32.758 32.758 32.884 -0.126 RESID 28 (V): H 8.598 8.598 8.464 0.134 RESID 29 (E): N 126.682 126.682 125.874 0.808 RESID 29 (E): HA 4.675 4.675 4.610 0.065 RESID 29 (E): CA 54.792 54.792 55.849 -1.058 RESID 29 (E): CB 33.113 33.113 33.326 -0.213 RESID 29 (E): H 9.063 9.063 8.490 0.573 RESID 30 (G): N 106.575 106.575 112.098 -5.523 RESID 30 (G): CA 44.490 44.490 45.152 -0.662 RESID 30 (G): H 8.558 8.558 8.704 -0.146 RESID 31 (L): N 115.112 115.112 118.778 -3.666 RESID 31 (L): HA 4.650 4.650 4.601 0.049 RESID 31 (L): CA 52.459 52.459 53.486 -1.027 RESID 31 (L): CB 44.360 44.360 45.074 -0.714 RESID 31 (L): H 7.922 7.922 7.632 0.290 RESID 32 (S): N 111.976 111.976 113.846 -1.870 RESID 32 (S): HA 4.656 4.656 5.089 -0.433 RESID 32 (S): CA 56.950 56.950 57.421 -0.471 RESID 32 (S): CB 65.743 65.743 66.392 -0.649 RESID 32 (S): H 7.972 7.972 8.288 -0.316 RESID 33 (G): N 107.294 107.294 109.605 -2.311 RESID 33 (G): CA 46.663 46.663 46.934 -0.271 RESID 33 (G): H 8.850 8.850 8.699 0.151 RESID 34 (Q): HA 3.815 3.815 4.467 -0.652 RESID 34 (Q): CA 57.917 57.917 57.451 0.466 RESID 34 (Q): CB 28.544 28.544 28.892 -0.348 RESID 35 (L): N 117.563 117.563 120.790 -3.227 RESID 35 (L): HA 3.751 3.751 3.983 -0.232 RESID 35 (L): CA 59.717 59.717 58.953 0.764 RESID 35 (L): CB 42.027 42.027 41.291 0.736 RESID 35 (L): H 7.712 7.712 8.496 -0.784 RESID 36 (E): N 116.196 116.196 118.006 -1.810 RESID 36 (E): HA 3.388 3.388 3.965 -0.577 RESID 36 (E): CA 59.263 59.263 59.364 -0.101 RESID 36 (E): CB 28.614 28.614 28.995 -0.381 RESID 36 (E): H 6.729 6.729 8.001 -1.272 RESID 37 (K): N 116.536 116.536 119.385 -2.849 RESID 37 (K): HA 3.734 3.734 4.048 -0.314 RESID 37 (K): CA 60.010 60.010 59.177 0.833 RESID 37 (K): CB 32.521 32.521 32.024 0.497 RESID 37 (K): H 7.593 7.593 7.667 -0.074 RESID 38 (N): N 117.400 117.400 118.685 -1.285 RESID 38 (N): HA 4.299 4.299 4.439 -0.140 RESID 38 (N): CA 56.312 56.312 56.526 -0.214 RESID 38 (N): CB 38.312 38.312 38.926 -0.614 RESID 38 (N): H 8.376 8.376 8.270 0.106 RESID 39 (V): N 117.957 117.957 119.681 -1.724 RESID 39 (V): HA 3.431 3.431 3.593 -0.162 RESID 39 (V): CA 67.475 67.475 67.368 0.107 RESID 39 (V): CB 31.404 31.404 31.758 -0.354 RESID 39 (V): H 7.836 7.836 8.575 -0.739 RESID 40 (R): N 118.278 118.278 119.495 -1.217 RESID 40 (R): HA 3.725 3.725 3.901 -0.176 RESID 40 (R): CA 60.149 60.149 59.645 0.504 RESID 40 (R): CB 29.242 29.242 29.610 -0.368 RESID 40 (R): H 8.620 8.620 7.772 0.848 RESID 41 (A): N 118.911 118.911 121.568 -2.657 RESID 41 (A): HA 4.076 4.076 4.103 -0.027 RESID 41 (A): CA 55.126 55.126 55.142 -0.016 RESID 41 (A): CB 17.590 17.590 18.157 -0.567 RESID 41 (A): H 7.735 7.735 7.750 -0.015 RESID 42 (Q): N 115.896 115.896 117.785 -1.889 RESID 42 (Q): HA 3.967 3.967 4.058 -0.091 RESID 42 (Q): CA 57.496 57.496 57.918 -0.422 RESID 42 (Q): CB 28.474 28.474 27.923 0.551 RESID 42 (Q): H 7.494 7.494 7.711 -0.217 RESID 43 (L): N 116.448 116.448 119.833 -3.385 RESID 43 (L): HA 3.941 3.941 3.992 -0.051 RESID 43 (L): CA 56.447 56.447 58.069 -1.622 RESID 43 (L): CB 41.312 41.312 41.460 -0.148 RESID 43 (L): H 8.134 8.134 8.450 -0.316 RESID 44 (S): N 113.000 113.000 110.670 2.330 RESID 44 (S): HA 4.166 4.166 4.364 -0.198 RESID 44 (S): CA 61.545 61.545 60.238 1.307 RESID 44 (S): CB 63.219 63.219 63.865 -0.646 RESID 44 (S): H 7.691 7.691 7.813 -0.122 RESID 45 (T): N 108.296 108.296 112.738 -4.442 RESID 45 (T): HA 4.240 4.240 4.263 -0.023 RESID 45 (T): CA 62.382 62.382 63.206 -0.824 RESID 45 (T): CB 69.219 69.219 69.665 -0.446 RESID 45 (T): H 7.271 7.271 7.440 -0.169 RESID 46 (I): N 120.851 120.851 122.103 -1.252 RESID 46 (I): HA 3.933 3.933 3.745 0.188 RESID 46 (I): CA 61.202 61.202 60.365 0.837 RESID 46 (I): CB 37.915 37.915 37.693 0.222 RESID 46 (I): H 7.346 7.346 7.654 -0.308 RESID 47 (E): N 124.953 124.953 121.218 3.735 RESID 47 (E): HA 4.148 4.148 4.013 0.135 RESID 47 (E): CA 57.568 57.568 57.805 -0.237 RESID 47 (E): CB 29.660 29.660 28.517 1.143 RESID 47 (E): H 8.585 8.585 8.478 0.107 RESID 48 (S): N 113.509 113.509 114.250 -0.741 RESID 48 (S): HA 4.459 4.459 4.714 -0.255 RESID 48 (S): CA 58.335 58.335 59.516 -1.181 RESID 48 (S): CB 64.392 64.392 62.993 1.399 RESID 48 (S): H 8.270 8.270 8.287 -0.017 RESID 49 (D): N 120.262 120.262 121.326 -1.064 RESID 49 (D): HA 4.788 4.788 4.591 0.197 RESID 49 (D): CA 54.149 54.149 53.947 0.202 RESID 49 (D): CB 41.691 41.691 40.157 1.534 RESID 49 (D): H 7.839 7.839 8.209 -0.370 RESID 50 (E): N 118.642 118.642 118.401 0.241 RESID 50 (E): HA 3.978 3.978 4.097 -0.119 RESID 50 (E): CA 56.307 56.307 57.131 -0.824 RESID 50 (E): CB 28.404 28.404 28.926 -0.522 RESID 50 (E): H 8.280 8.280 7.934 0.346 RESID 51 (V): N 114.289 114.289 118.876 -4.587 RESID 51 (V): HA 4.112 4.112 4.741 -0.629 RESID 51 (V): CA 60.289 60.289 61.060 -0.771 RESID 51 (V): CB 33.986 33.986 34.719 -0.733 RESID 51 (V): H 8.089 8.089 8.111 -0.022 RESID 52 (T): N 118.021 118.021 117.953 0.068 RESID 52 (T): HA 4.459 4.459 4.762 -0.303 RESID 52 (T): CA 59.034 59.034 60.377 -1.343 RESID 52 (T): CB 69.943 69.943 68.886 1.057 RESID 52 (T): H 8.187 8.187 8.294 -0.107 RESID 53 (P): HA 4.290 4.290 4.331 -0.041 RESID 53 (P): CA 62.049 62.049 62.604 -0.555 RESID 53 (P): CB 28.420 28.420 31.679 -3.259 RESID 54 (D): N 122.987 122.987 122.628 0.359 RESID 54 (D): HA 4.448 4.448 4.719 -0.271 RESID 54 (D): CA 53.160 53.160 52.973 0.187 RESID 54 (D): CB 41.971 41.971 43.673 -1.702 RESID 54 (D): H 8.472 8.472 7.920 0.552 RESID 55 (R): HA 3.715 3.715 4.080 -0.365 RESID 55 (R): CA 59.800 59.800 59.884 -0.084 RESID 55 (R): CB 29.590 29.590 30.378 -0.788 RESID 56 (R): N 118.544 118.544 117.249 1.295 RESID 56 (R): HA 3.976 3.976 4.201 -0.225 RESID 56 (R): CA 58.824 58.824 58.566 0.258 RESID 56 (R): CB 29.451 29.451 29.442 0.009 RESID 56 (R): H 7.692 7.692 8.427 -0.735 RESID 57 (F): N 120.808 120.808 123.064 -2.256 RESID 57 (F): HA 4.062 4.062 4.265 -0.203 RESID 57 (F): CA 61.824 61.824 60.483 1.341 RESID 57 (F): CB 39.846 39.846 39.040 0.806 RESID 57 (F): H 7.980 7.980 8.178 -0.198 RESID 58 (R): N 114.717 114.717 119.296 -4.579 RESID 58 (R): HA 2.948 2.948 3.724 -0.776 RESID 58 (R): CA 60.079 60.079 59.373 0.705 RESID 58 (R): CB 29.521 29.521 29.577 -0.056 RESID 58 (R): H 8.245 8.245 8.664 -0.419 RESID 59 (A): N 118.286 118.286 122.139 -3.853 RESID 59 (A): HA 4.019 4.019 3.959 0.060 RESID 59 (A): CA 54.908 54.908 55.307 -0.399 RESID 59 (A): CB 17.844 17.844 18.283 -0.439 RESID 59 (A): H 7.677 7.677 7.654 0.023 RESID 60 (R): N 116.909 116.909 118.677 -1.768 RESID 60 (R): HA 3.969 3.969 3.930 0.039 RESID 60 (R): CA 58.963 58.963 58.928 0.035 RESID 60 (R): CB 29.869 29.869 29.626 0.243 RESID 60 (R): H 7.391 7.391 7.728 -0.337 RESID 61 (V): N 119.623 119.623 119.653 -0.030 RESID 61 (V): HA 3.120 3.120 3.627 -0.507 RESID 61 (V): CA 66.638 66.638 65.598 1.040 RESID 61 (V): CB 31.125 31.125 30.591 0.534 RESID 61 (V): H 7.648 7.648 7.770 -0.122 RESID 62 (D): N 119.195 119.195 120.592 -1.397 RESID 62 (D): HA 3.990 3.990 4.658 -0.668 RESID 62 (D): CA 58.475 58.475 58.219 0.256 RESID 62 (D): CB 43.056 43.056 40.833 2.223 RESID 62 (D): H 8.613 8.613 8.424 0.189 RESID 63 (D): N 114.273 114.273 119.536 -5.263 RESID 63 (D): HA 4.160 4.160 4.431 -0.271 RESID 63 (D): CA 57.707 57.707 57.130 0.577 RESID 63 (D): CB 41.242 41.242 41.091 0.151 RESID 63 (D): H 8.073 8.073 8.494 -0.421 RESID 64 (A): N 119.771 119.771 123.432 -3.661 RESID 64 (A): HA 4.049 4.049 3.963 0.086 RESID 64 (A): CA 55.056 55.056 55.285 -0.229 RESID 64 (A): CB 18.706 18.706 18.515 0.191 RESID 64 (A): H 7.623 7.623 7.786 -0.163 RESID 65 (I): N 116.385 116.385 119.766 -3.381 RESID 65 (I): HA 3.397 3.397 3.569 -0.172 RESID 65 (I): CA 65.801 65.801 66.377 -0.576 RESID 65 (I): CB 37.753 37.753 37.720 0.033 RESID 65 (I): H 8.366 8.366 8.221 0.145 RESID 66 (R): N 116.201 116.201 119.836 -3.635 RESID 66 (R): HA 3.630 3.630 3.863 -0.233 RESID 66 (R): CA 60.638 60.638 59.930 0.708 RESID 66 (R): CB 29.521 29.521 29.982 -0.461 RESID 66 (R): H 8.486 8.486 8.079 0.407 RESID 67 (E): N 119.373 119.373 118.940 0.433 RESID 67 (E): HA 3.855 3.855 4.041 -0.186 RESID 67 (E): CA 59.382 59.382 59.715 -0.333 RESID 67 (E): CB 29.242 29.242 29.351 -0.109 RESID 67 (E): H 8.551 8.551 8.278 0.273 RESID 68 (G): N 104.742 104.742 107.646 -2.904 RESID 68 (G): CA 46.963 46.963 46.866 0.097 RESID 68 (G): H 8.013 8.013 7.978 0.035 RESID 69 (L): N 117.268 117.268 122.772 -5.504 RESID 69 (L): HA 4.092 4.092 4.050 0.042 RESID 69 (L): CA 57.216 57.216 57.328 -0.112 RESID 69 (L): CB 40.852 40.852 41.800 -0.948 RESID 69 (L): H 7.885 7.885 8.982 -1.097 RESID 70 (K): N 121.607 121.607 119.233 2.374 RESID 70 (K): HA 3.296 3.296 4.316 -1.020 RESID 70 (K): CA 59.940 59.940 58.635 1.305 RESID 70 (K): CB 31.753 31.753 32.508 -0.755 RESID 70 (K): H 8.386 8.386 8.370 0.016 RESID 71 (A): N 117.804 117.804 119.692 -1.888 RESID 71 (A): HA 4.020 4.020 4.405 -0.385 RESID 71 (A): CA 54.289 54.289 52.479 1.810 RESID 71 (A): CB 18.427 18.427 19.836 -1.409 RESID 71 (A): H 6.983 6.983 7.535 -0.552 RESID 72 (L): N 113.601 113.601 117.531 -3.930 RESID 72 (L): HA 4.356 4.356 4.462 -0.106 RESID 72 (L): CA 53.870 53.870 54.042 -0.172 RESID 72 (L): CB 43.126 43.126 42.477 0.649 RESID 72 (L): H 7.043 7.043 7.210 -0.167 RESID 73 (G): N 103.009 103.009 104.854 -1.845 RESID 73 (G): CA 44.800 44.800 44.555 0.245 RESID 73 (G): H 7.435 7.435 7.766 -0.331 RESID 74 (Y): N 119.206 119.206 119.304 -0.098 RESID 74 (Y): HA 4.522 4.522 4.931 -0.409 RESID 74 (Y): CA 57.498 57.498 56.545 0.953 RESID 74 (Y): CB 37.195 37.195 40.930 -3.735 RESID 74 (Y): H 7.369 7.369 7.904 -0.535 RESID 75 (Y): N 120.134 120.134 118.548 1.586 RESID 75 (Y): HA 4.170 4.170 4.655 -0.485 RESID 75 (Y): CA 58.265 58.265 59.807 -1.542 RESID 75 (Y): CB 38.939 38.939 40.752 -1.813 RESID 75 (Y): H 8.884 8.884 8.908 -0.024 RESID 76 (Q): N 120.184 120.184 117.257 2.927 RESID 76 (Q): HA 4.856 4.856 4.725 0.131 RESID 76 (Q): CA 53.602 53.602 53.359 0.243 RESID 76 (Q): CB 29.782 29.782 28.593 1.189 RESID 76 (Q): H 9.792 9.792 8.185 1.607 RESID 77 (P): HA 4.598 4.598 4.151 0.447 RESID 77 (P): CA 63.707 63.707 63.294 0.413 RESID 77 (P): CB 33.777 33.777 31.725 2.052 RESID 78 (T): N 112.352 112.352 120.461 -8.109 RESID 78 (T): HA 4.390 4.390 4.146 0.244 RESID 78 (T): CA 61.963 61.963 63.441 -1.478 RESID 78 (T): CB 70.824 70.824 68.207 2.617 RESID 78 (T): H 8.423 8.423 8.075 0.348 RESID 79 (I): N 124.666 124.666 129.378 -4.712 RESID 79 (I): HA 4.324 4.324 4.486 -0.162 RESID 79 (I): CA 60.986 60.986 60.224 0.762 RESID 79 (I): CB 40.335 40.335 38.618 1.717 RESID 79 (I): H 8.584 8.584 8.016 0.568 RESID 80 (E): N 125.820 125.820 125.379 0.441 RESID 80 (E): HA 4.485 4.485 4.355 0.130 RESID 80 (E): CA 53.999 53.999 54.717 -0.718 RESID 80 (E): CB 33.089 33.089 32.011 1.078 RESID 80 (E): H 8.375 8.375 8.121 0.254 RESID 81 (F): N 120.215 120.215 117.337 2.878 RESID 81 (F): HA 5.522 5.522 5.252 0.270 RESID 81 (F): CA 57.359 57.359 56.779 0.580 RESID 81 (F): CB 42.149 42.149 43.277 -1.128 RESID 81 (F): H 8.916 8.916 8.353 0.563 RESID 82 (D): N 120.518 120.518 123.818 -3.300 RESID 82 (D): HA 4.641 4.641 4.902 -0.261 RESID 82 (D): CA 53.521 53.521 53.091 0.430 RESID 82 (D): CB 43.335 43.335 42.366 0.969 RESID 82 (D): H 9.110 9.110 8.566 0.544 RESID 83 (L): N 126.131 126.131 125.164 0.967 RESID 83 (L): HA 4.710 4.710 4.799 -0.089 RESID 83 (L): CA 54.079 54.079 54.439 -0.360 RESID 83 (L): CB 42.092 42.092 44.348 -2.256 RESID 83 (L): H 8.399 8.399 8.574 -0.175 RESID 84 (R): N 127.832 127.832 124.853 2.979 RESID 84 (R): HA 4.404 4.404 4.789 -0.385 RESID 84 (R): CA 53.055 53.055 52.695 0.360 RESID 84 (R): CB 27.379 27.379 28.662 -1.283 RESID 84 (R): H 8.719 8.719 9.233 -0.514 RESID 85 (P): HA 4.514 4.514 4.258 0.256 RESID 85 (P): CA 61.521 61.521 65.564 -4.043 RESID 85 (P): CB 30.243 30.243 30.485 -0.242 RESID 86 (P): HA 4.521 4.521 4.763 -0.242 RESID 86 (P): CA 61.448 61.448 60.013 1.435 RESID 86 (P): CB 30.316 30.316 31.018 -0.702 RESID 87 (P): HA 4.566 4.566 4.410 0.156 RESID 87 (P): CA 61.727 61.727 62.650 -0.923 RESID 87 (P): CB 32.661 32.661 32.480 0.181 RESID 88 (K): N 118.637 118.637 116.984 1.653 RESID 88 (K): HA 3.874 3.874 4.357 -0.483 RESID 88 (K): CA 58.684 58.684 57.672 1.012 RESID 88 (K): CB 32.102 32.102 32.511 -0.409 RESID 88 (K): H 8.559 8.559 8.195 0.364 RESID 89 (K): N 113.907 113.907 120.154 -6.247 RESID 89 (K): HA 4.316 4.316 4.560 -0.244 RESID 89 (K): CA 55.360 55.360 55.989 -0.629 RESID 89 (K): CB 34.875 34.875 33.966 0.909 RESID 89 (K): H 7.553 7.553 8.337 -0.784 RESID 90 (G): N 108.871 108.871 107.424 1.447 RESID 90 (G): CA 43.893 43.893 45.528 -1.635 RESID 90 (G): H 8.417 8.417 7.513 0.904 RESID 91 (R): N 117.000 117.000 119.690 -2.690 RESID 91 (R): HA 4.116 4.116 4.418 -0.302 RESID 91 (R): CA 56.242 56.242 57.202 -0.960 RESID 91 (R): CB 31.823 31.823 32.335 -0.512 RESID 91 (R): H 8.291 8.291 8.127 0.164 RESID 92 (Q): N 121.361 121.361 116.698 4.663 RESID 92 (Q): HA 4.261 4.261 4.749 -0.488 RESID 92 (Q): CA 55.196 55.196 54.968 0.228 RESID 92 (Q): CB 29.242 29.242 33.144 -3.902 RESID 92 (Q): H 8.374 8.374 7.628 0.746 RESID 93 (V): N 126.074 126.074 119.348 6.726 RESID 93 (V): HA 4.390 4.390 4.423 -0.033 RESID 93 (V): CA 62.312 62.312 60.048 2.264 RESID 93 (V): CB 33.710 33.710 33.611 0.099 RESID 93 (V): H 8.786 8.786 8.418 0.368 RESID 94 (L): N 126.555 126.555 126.031 0.524 RESID 94 (L): HA 4.848 4.848 4.795 0.053 RESID 94 (L): CA 53.172 53.172 53.759 -0.587 RESID 94 (L): CB 44.312 44.312 45.267 -0.955 RESID 94 (L): H 8.490 8.490 8.105 0.385 RESID 95 (I): N 125.964 125.964 123.782 2.182 RESID 95 (I): HA 4.693 4.693 4.424 0.269 RESID 95 (I): CA 60.010 60.010 60.276 -0.266 RESID 95 (I): CB 39.219 39.219 41.094 -1.875 RESID 95 (I): H 8.854 8.854 8.125 0.729 RESID 96 (A): N 128.118 128.118 126.912 1.206 RESID 96 (A): HA 4.485 4.485 5.220 -0.735 RESID 96 (A): CA 49.684 49.684 50.714 -1.030 RESID 96 (A): CB 20.032 20.032 21.848 -1.816 RESID 96 (A): H 8.740 8.740 8.516 0.224 RESID 97 (K): N 123.492 123.492 124.827 -1.335 RESID 97 (K): HA 4.382 4.382 4.906 -0.524 RESID 97 (K): CA 55.475 55.475 54.946 0.529 RESID 97 (K): CB 32.242 32.242 34.480 -2.238 RESID 97 (K): H 8.949 8.949 8.074 0.875 RESID 98 (V): N 126.648 126.648 124.143 2.505 RESID 98 (V): HA 4.416 4.416 4.842 -0.426 RESID 98 (V): CA 61.335 61.335 59.956 1.379 RESID 98 (V): CB 33.497 33.497 34.777 -1.280 RESID 98 (V): H 8.704 8.704 8.978 -0.274 RESID 99 (T): N 122.549 122.549 122.732 -0.183 RESID 99 (T): HA 4.540 4.540 4.682 -0.142 RESID 99 (T): CA 59.065 59.065 60.218 -1.153 RESID 99 (T): CB 69.827 69.827 69.375 0.452 RESID 99 (T): H 8.824 8.824 8.270 0.554 RESID 100 (P): HA 3.500 3.500 4.496 -0.996 RESID 100 (P): CA 65.382 65.382 63.875 1.507 RESID 100 (P): CB 31.544 31.544 32.330 -0.786 RESID 101 (G): N 100.098 100.098 106.292 -6.194 RESID 101 (G): CA 44.242 44.242 45.024 -0.782 RESID 101 (G): H 7.772 7.772 8.182 -0.410 RESID 102 (V): N 116.731 116.731 121.946 -5.215 RESID 102 (V): HA 3.926 3.926 4.475 -0.549 RESID 102 (V): CA 62.173 62.173 61.309 0.864 RESID 102 (V): CB 33.149 33.149 34.479 -1.330 RESID 102 (V): H 8.178 8.178 7.968 0.210 RESID 103 (L): N 127.188 127.188 123.991 3.197 RESID 103 (L): HA 3.639 3.639 4.418 -0.779 RESID 103 (L): CA 54.289 54.289 53.116 1.173 RESID 103 (L): CB 42.847 42.847 44.214 -1.367 RESID 103 (L): H 8.235 8.235 8.156 0.079 RESID 104 (E): N 124.772 124.772 123.819 0.953 RESID 104 (E): HA 4.117 4.117 4.060 0.057 RESID 104 (E): CA 56.242 56.242 57.132 -0.890 RESID 104 (E): CB 30.707 30.707 30.360 0.347 RESID 104 (E): H 8.555 8.555 8.110 0.445 RESID 105 (H): N 119.321 119.321 120.064 -0.743 RESID 105 (H): CA 56.866 56.866 55.996 0.870 RESID 105 (H): CB 30.852 30.852 31.389 -0.537 RESID 105 (H): H 8.321 8.321 8.392 -0.071 N HA C CA CB H RESID 24 (V): 2.538 -0.128 ----- -0.354 -0.816 0.613 RESID 25 (R): 1.879 -0.201 ----- -0.899 -0.547 0.357 RESID 26 (L): -1.072 0.548 ----- -0.972 0.778 0.082 RESID 27 (Q): 3.253 -0.021 ----- -0.537 0.844 0.503 RESID 28 (V): 2.979 0.266 ----- 0.094 -0.126 0.134 RESID 29 (E): 0.808 0.065 ----- -1.058 -0.213 0.573 RESID 30 (G): -5.523 ----- ----- -0.662 ----- -0.146 RESID 31 (L): -3.666 0.049 ----- -1.027 -0.714 0.290 RESID 32 (S): -1.870 -0.433 ----- -0.471 -0.649 -0.316 RESID 33 (G): -2.311 ----- ----- -0.271 ----- 0.151 RESID 34 (Q): ----- -0.652 ----- 0.466 -0.348 ----- RESID 35 (L): -3.227 -0.232 ----- 0.764 0.736 -0.784 RESID 36 (E): -1.810 -0.577 ----- -0.101 -0.381 -1.272 RESID 37 (K): -2.849 -0.314 ----- 0.833 0.497 -0.074 RESID 38 (N): -1.285 -0.140 ----- -0.214 -0.614 0.106 RESID 39 (V): -1.724 -0.162 ----- 0.107 -0.354 -0.739 RESID 40 (R): -1.217 -0.176 ----- 0.504 -0.368 0.848 RESID 41 (A): -2.657 -0.027 ----- -0.016 -0.567 -0.015 RESID 42 (Q): -1.889 -0.091 ----- -0.422 0.551 -0.217 RESID 43 (L): -3.385 -0.051 ----- -1.622 -0.148 -0.316 RESID 44 (S): 2.330 -0.198 ----- 1.307 -0.646 -0.122 RESID 45 (T): -4.442 -0.023 ----- -0.824 -0.446 -0.169 RESID 46 (I): -1.252 0.188 ----- 0.837 0.222 -0.308 RESID 47 (E): 3.735 0.135 ----- -0.237 1.143 0.107 RESID 48 (S): -0.741 -0.255 ----- -1.181 1.399 -0.017 RESID 49 (D): -1.064 0.197 ----- 0.202 1.534 -0.370 RESID 50 (E): 0.241 -0.119 ----- -0.824 -0.522 0.346 RESID 51 (V): -4.587 -0.629 ----- -0.771 -0.733 -0.022 RESID 52 (T): 0.068 -0.303 ----- -1.343 1.057 -0.107 RESID 53 (P): ----- -0.041 ----- -0.555 -3.259 ----- RESID 54 (D): 0.359 -0.271 ----- 0.187 -1.702 0.552 RESID 55 (R): ----- -0.365 ----- -0.084 -0.788 ----- RESID 56 (R): 1.295 -0.225 ----- 0.258 0.009 -0.735 RESID 57 (F): -2.256 -0.203 ----- 1.341 0.806 -0.198 RESID 58 (R): -4.579 -0.776 ----- 0.705 -0.056 -0.419 RESID 59 (A): -3.853 0.060 ----- -0.399 -0.439 0.023 RESID 60 (R): -1.768 0.039 ----- 0.035 0.243 -0.337 RESID 61 (V): -0.030 -0.507 ----- 1.040 0.534 -0.122 RESID 62 (D): -1.397 -0.668 ----- 0.256 2.223 0.189 RESID 63 (D): -5.263 -0.271 ----- 0.577 0.151 -0.421 RESID 64 (A): -3.661 0.086 ----- -0.229 0.191 -0.163 RESID 65 (I): -3.381 -0.172 ----- -0.576 0.033 0.145 RESID 66 (R): -3.635 -0.233 ----- 0.708 -0.461 0.407 RESID 67 (E): 0.433 -0.186 ----- -0.333 -0.109 0.273 RESID 68 (G): -2.904 ----- ----- 0.097 ----- 0.035 RESID 69 (L): -5.504 0.042 ----- -0.112 -0.948 -1.097 RESID 70 (K): 2.374 -1.020 ----- 1.305 -0.755 0.016 RESID 71 (A): -1.888 -0.385 ----- 1.810 -1.409 -0.552 RESID 72 (L): -3.930 -0.106 ----- -0.172 0.649 -0.167 RESID 73 (G): -1.845 ----- ----- 0.245 ----- -0.331 RESID 74 (Y): -0.098 -0.409 ----- 0.953 -3.735 -0.535 RESID 75 (Y): 1.586 -0.485 ----- -1.542 -1.813 -0.024 RESID 76 (Q): 2.927 0.131 ----- 0.243 1.189 1.607 RESID 77 (P): ----- 0.447 ----- 0.413 2.052 ----- RESID 78 (T): -8.109 0.244 ----- -1.478 2.617 0.348 RESID 79 (I): -4.712 -0.162 ----- 0.762 1.717 0.568 RESID 80 (E): 0.441 0.130 ----- -0.718 1.078 0.254 RESID 81 (F): 2.878 0.270 ----- 0.580 -1.128 0.563 RESID 82 (D): -3.300 -0.261 ----- 0.430 0.969 0.544 RESID 83 (L): 0.967 -0.089 ----- -0.360 -2.256 -0.175 RESID 84 (R): 2.979 -0.385 ----- 0.360 -1.283 -0.514 RESID 85 (P): ----- 0.256 ----- -4.043 -0.242 ----- RESID 86 (P): ----- -0.242 ----- 1.435 -0.702 ----- RESID 87 (P): ----- 0.156 ----- -0.923 0.181 ----- RESID 88 (K): 1.653 -0.483 ----- 1.012 -0.409 0.364 RESID 89 (K): -6.247 -0.244 ----- -0.629 0.909 -0.784 RESID 90 (G): 1.447 ----- ----- -1.635 ----- 0.904 RESID 91 (R): -2.690 -0.302 ----- -0.960 -0.512 0.164 RESID 92 (Q): 4.663 -0.488 ----- 0.228 -3.902 0.746 RESID 93 (V): 6.726 -0.033 ----- 2.264 0.099 0.368 RESID 94 (L): 0.524 0.053 ----- -0.587 -0.955 0.385 RESID 95 (I): 2.182 0.269 ----- -0.266 -1.875 0.729 RESID 96 (A): 1.206 -0.735 ----- -1.030 -1.816 0.224 RESID 97 (K): -1.335 -0.524 ----- 0.529 -2.238 0.875 RESID 98 (V): 2.505 -0.426 ----- 1.379 -1.280 -0.274 RESID 99 (T): -0.183 -0.142 ----- -1.153 0.452 0.554 RESID 100 (P): ----- -0.996 ----- 1.507 -0.786 ----- RESID 101 (G): -6.194 ----- ----- -0.782 ----- -0.410 RESID 102 (V): -5.215 -0.549 ----- 0.864 -1.330 0.210 RESID 103 (L): 3.197 -0.779 ----- 1.173 -1.367 0.079 RESID 104 (E): 0.953 0.057 ----- -0.890 0.347 0.445 RESID 105 (H): -0.743 ----- ----- 0.870 -0.537 -0.071 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 74 Average Difference: 0.975 +/- 2.974 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 88 Average Difference: 0.157 +/- 0.351 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: 0.965 ppm Count: 83 Average Difference: 0.067 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 77 Average Difference: 0.261 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 74 Average Difference: -0.045 +/- 0.489 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.859 0.208 RESID 23 (N): CA 52.614 52.614 53.038 -0.424 RESID 23 (N): CB 38.870 38.870 38.559 0.311 RESID 24 (V): N 118.307 118.307 115.758 2.549 RESID 24 (V): HA 4.899 4.899 5.366 -0.467 RESID 24 (V): CA 60.235 60.235 59.481 0.754 RESID 24 (V): CB 34.772 34.772 34.779 -0.007 RESID 24 (V): H 8.277 8.277 7.693 0.584 RESID 25 (R): N 124.399 124.399 121.112 3.287 RESID 25 (R): HA 4.520 4.520 4.645 -0.125 RESID 25 (R): CA 54.274 54.274 54.696 -0.422 RESID 25 (R): CB 32.880 32.880 32.150 0.730 RESID 25 (R): H 8.950 8.950 8.312 0.638 RESID 26 (L): N 124.758 124.758 125.149 -0.391 RESID 26 (L): HA 5.019 5.019 4.868 0.151 RESID 26 (L): CA 53.691 53.691 54.309 -0.618 RESID 26 (L): CB 43.020 43.020 42.132 0.888 RESID 26 (L): H 8.709 8.709 8.755 -0.046 RESID 27 (Q): N 126.150 126.150 125.128 1.022 RESID 27 (Q): HA 4.572 4.572 4.580 -0.008 RESID 27 (Q): CA 54.274 54.274 53.852 0.422 RESID 27 (Q): CB 31.457 31.457 29.789 1.668 RESID 27 (Q): H 8.898 8.898 8.467 0.431 RESID 28 (V): N 123.821 123.821 122.523 1.298 RESID 28 (V): HA 4.757 4.757 4.478 0.279 RESID 28 (V): CA 61.077 61.077 61.761 -0.684 RESID 28 (V): CB 32.758 32.758 32.109 0.649 RESID 28 (V): H 8.598 8.598 8.632 -0.034 RESID 29 (E): N 126.682 126.682 126.677 0.005 RESID 29 (E): HA 4.675 4.675 4.634 0.041 RESID 29 (E): CA 54.792 54.792 55.782 -0.990 RESID 29 (E): CB 33.113 33.113 33.300 -0.187 RESID 29 (E): H 9.063 9.063 8.493 0.570 RESID 30 (G): N 106.575 106.575 112.032 -5.457 RESID 30 (G): CA 44.490 44.490 44.989 -0.499 RESID 30 (G): H 8.558 8.558 8.723 -0.165 RESID 31 (L): N 115.112 115.112 118.654 -3.542 RESID 31 (L): HA 4.650 4.650 4.572 0.078 RESID 31 (L): CA 52.459 52.459 53.080 -0.621 RESID 31 (L): CB 44.360 44.360 44.963 -0.603 RESID 31 (L): H 7.922 7.922 7.555 0.367 RESID 32 (S): N 111.976 111.976 115.127 -3.151 RESID 32 (S): HA 4.656 4.656 4.662 -0.006 RESID 32 (S): CA 56.950 56.950 57.427 -0.477 RESID 32 (S): CB 65.743 65.743 65.633 0.110 RESID 32 (S): H 7.972 7.972 8.342 -0.370 RESID 33 (G): N 107.294 107.294 112.729 -5.435 RESID 33 (G): CA 46.663 46.663 45.919 0.744 RESID 33 (G): H 8.850 8.850 8.521 0.329 RESID 34 (Q): HA 3.815 3.815 3.921 -0.106 RESID 34 (Q): CA 57.917 57.917 59.054 -1.137 RESID 34 (Q): CB 28.544 28.544 28.509 0.035 RESID 35 (L): N 117.563 117.563 118.559 -0.996 RESID 35 (L): HA 3.751 3.751 3.812 -0.061 RESID 35 (L): CA 59.717 59.717 58.103 1.614 RESID 35 (L): CB 42.027 42.027 40.598 1.429 RESID 35 (L): H 7.712 7.712 7.727 -0.015 RESID 36 (E): N 116.196 116.196 119.209 -3.013 RESID 36 (E): HA 3.388 3.388 3.965 -0.577 RESID 36 (E): CA 59.263 59.263 59.513 -0.250 RESID 36 (E): CB 28.614 28.614 28.909 -0.295 RESID 36 (E): H 6.729 6.729 7.879 -1.150 RESID 37 (K): N 116.536 116.536 118.833 -2.297 RESID 37 (K): HA 3.734 3.734 3.976 -0.242 RESID 37 (K): CA 60.010 60.010 59.364 0.646 RESID 37 (K): CB 32.521 32.521 32.094 0.427 RESID 37 (K): H 7.593 7.593 8.153 -0.560 RESID 38 (N): N 117.400 117.400 118.472 -1.072 RESID 38 (N): HA 4.299 4.299 4.417 -0.118 RESID 38 (N): CA 56.312 56.312 56.651 -0.339 RESID 38 (N): CB 38.312 38.312 38.531 -0.219 RESID 38 (N): H 8.376 8.376 8.470 -0.094 RESID 39 (V): N 117.957 117.957 119.875 -1.918 RESID 39 (V): HA 3.431 3.431 3.580 -0.149 RESID 39 (V): CA 67.475 67.475 66.666 0.809 RESID 39 (V): CB 31.404 31.404 31.254 0.150 RESID 39 (V): H 7.836 7.836 8.143 -0.307 RESID 40 (R): N 118.278 118.278 119.521 -1.243 RESID 40 (R): HA 3.725 3.725 3.847 -0.122 RESID 40 (R): CA 60.149 60.149 59.956 0.193 RESID 40 (R): CB 29.242 29.242 29.845 -0.602 RESID 40 (R): H 8.620 8.620 7.714 0.906 RESID 41 (A): N 118.911 118.911 121.222 -2.311 RESID 41 (A): HA 4.076 4.076 4.043 0.033 RESID 41 (A): CA 55.126 55.126 55.032 0.094 RESID 41 (A): CB 17.590 17.590 18.085 -0.495 RESID 41 (A): H 7.735 7.735 7.761 -0.026 RESID 42 (Q): N 115.896 115.896 118.440 -2.544 RESID 42 (Q): HA 3.967 3.967 4.008 -0.041 RESID 42 (Q): CA 57.496 57.496 58.926 -1.430 RESID 42 (Q): CB 28.474 28.474 28.429 0.045 RESID 42 (Q): H 7.494 7.494 7.642 -0.148 RESID 43 (L): N 116.448 116.448 119.274 -2.826 RESID 43 (L): HA 3.941 3.941 3.921 0.020 RESID 43 (L): CA 56.447 56.447 57.995 -1.548 RESID 43 (L): CB 41.312 41.312 41.708 -0.396 RESID 43 (L): H 8.134 8.134 8.357 -0.223 RESID 44 (S): N 113.000 113.000 110.945 2.055 RESID 44 (S): HA 4.166 4.166 4.352 -0.186 RESID 44 (S): CA 61.545 61.545 60.908 0.637 RESID 44 (S): CB 63.219 63.219 63.468 -0.249 RESID 44 (S): H 7.691 7.691 7.676 0.015 RESID 45 (T): N 108.296 108.296 116.161 -7.865 RESID 45 (T): HA 4.240 4.240 4.244 -0.004 RESID 45 (T): CA 62.382 62.382 63.287 -0.905 RESID 45 (T): CB 69.219 69.219 69.175 0.044 RESID 45 (T): H 7.271 7.271 7.408 -0.137 RESID 46 (I): N 120.851 120.851 120.648 0.203 RESID 46 (I): HA 3.933 3.933 3.712 0.221 RESID 46 (I): CA 61.202 61.202 62.447 -1.246 RESID 46 (I): CB 37.915 37.915 38.306 -0.391 RESID 46 (I): H 7.346 7.346 7.336 0.010 RESID 47 (E): N 124.953 124.953 122.849 2.104 RESID 47 (E): HA 4.148 4.148 4.017 0.131 RESID 47 (E): CA 57.568 57.568 58.210 -0.642 RESID 47 (E): CB 29.660 29.660 28.836 0.824 RESID 47 (E): H 8.585 8.585 8.489 0.096 RESID 48 (S): N 113.509 113.509 113.515 -0.006 RESID 48 (S): HA 4.459 4.459 4.652 -0.193 RESID 48 (S): CA 58.335 58.335 59.453 -1.118 RESID 48 (S): CB 64.392 64.392 62.663 1.729 RESID 48 (S): H 8.270 8.270 8.069 0.201 RESID 49 (D): N 120.262 120.262 122.622 -2.360 RESID 49 (D): HA 4.788 4.788 4.578 0.210 RESID 49 (D): CA 54.149 54.149 54.483 -0.334 RESID 49 (D): CB 41.691 41.691 40.282 1.409 RESID 49 (D): H 7.839 7.839 7.999 -0.160 RESID 50 (E): N 118.642 118.642 117.671 0.971 RESID 50 (E): HA 3.978 3.978 4.158 -0.180 RESID 50 (E): CA 56.307 56.307 57.142 -0.835 RESID 50 (E): CB 28.404 28.404 28.581 -0.177 RESID 50 (E): H 8.280 8.280 8.026 0.254 RESID 51 (V): N 114.289 114.289 116.301 -2.012 RESID 51 (V): HA 4.112 4.112 4.491 -0.379 RESID 51 (V): CA 60.289 60.289 60.557 -0.268 RESID 51 (V): CB 33.986 33.986 34.760 -0.774 RESID 51 (V): H 8.089 8.089 7.804 0.285 RESID 52 (T): N 118.021 118.021 116.659 1.362 RESID 52 (T): HA 4.459 4.459 4.717 -0.258 RESID 52 (T): CA 59.034 59.034 58.916 0.118 RESID 52 (T): CB 69.943 69.943 68.456 1.488 RESID 52 (T): H 8.187 8.187 8.253 -0.066 RESID 53 (P): HA 4.290 4.290 4.180 0.110 RESID 53 (P): CA 62.049 62.049 62.653 -0.604 RESID 53 (P): CB 28.420 28.420 31.816 -3.396 RESID 54 (D): N 122.987 122.987 122.598 0.389 RESID 54 (D): HA 4.448 4.448 4.687 -0.239 RESID 54 (D): CA 53.160 53.160 52.653 0.507 RESID 54 (D): CB 41.971 41.971 43.743 -1.772 RESID 54 (D): H 8.472 8.472 8.102 0.370 RESID 55 (R): HA 3.715 3.715 4.082 -0.367 RESID 55 (R): CA 59.800 59.800 59.609 0.191 RESID 55 (R): CB 29.590 29.590 30.025 -0.435 RESID 56 (R): N 118.544 118.544 118.314 0.230 RESID 56 (R): HA 3.976 3.976 4.195 -0.219 RESID 56 (R): CA 58.824 58.824 58.555 0.269 RESID 56 (R): CB 29.451 29.451 29.510 -0.059 RESID 56 (R): H 7.692 7.692 8.125 -0.433 RESID 57 (F): N 120.808 120.808 122.910 -2.102 RESID 57 (F): HA 4.062 4.062 4.308 -0.246 RESID 57 (F): CA 61.824 61.824 60.615 1.209 RESID 57 (F): CB 39.846 39.846 38.986 0.860 RESID 57 (F): H 7.980 7.980 8.121 -0.141 RESID 58 (R): N 114.717 114.717 119.805 -5.088 RESID 58 (R): HA 2.948 2.948 4.038 -1.090 RESID 58 (R): CA 60.079 60.079 59.647 0.432 RESID 58 (R): CB 29.521 29.521 29.651 -0.130 RESID 58 (R): H 8.245 8.245 8.891 -0.646 RESID 59 (A): N 118.286 118.286 121.838 -3.552 RESID 59 (A): HA 4.019 4.019 3.997 0.022 RESID 59 (A): CA 54.908 54.908 55.372 -0.464 RESID 59 (A): CB 17.844 17.844 18.398 -0.554 RESID 59 (A): H 7.677 7.677 7.817 -0.140 RESID 60 (R): N 116.909 116.909 118.996 -2.087 RESID 60 (R): HA 3.969 3.969 3.913 0.056 RESID 60 (R): CA 58.963 58.963 59.461 -0.498 RESID 60 (R): CB 29.869 29.869 30.054 -0.185 RESID 60 (R): H 7.391 7.391 8.040 -0.649 RESID 61 (V): N 119.623 119.623 119.932 -0.309 RESID 61 (V): HA 3.120 3.120 3.487 -0.367 RESID 61 (V): CA 66.638 66.638 66.854 -0.216 RESID 61 (V): CB 31.125 31.125 31.304 -0.179 RESID 61 (V): H 7.648 7.648 7.923 -0.275 RESID 62 (D): N 119.195 119.195 120.077 -0.882 RESID 62 (D): HA 3.990 3.990 4.593 -0.603 RESID 62 (D): CA 58.475 58.475 57.933 0.542 RESID 62 (D): CB 43.056 43.056 40.629 2.427 RESID 62 (D): H 8.613 8.613 8.791 -0.178 RESID 63 (D): N 114.273 114.273 119.215 -4.942 RESID 63 (D): HA 4.160 4.160 4.492 -0.332 RESID 63 (D): CA 57.707 57.707 57.122 0.585 RESID 63 (D): CB 41.242 41.242 41.273 -0.031 RESID 63 (D): H 8.073 8.073 8.646 -0.573 RESID 64 (A): N 119.771 119.771 123.568 -3.797 RESID 64 (A): HA 4.049 4.049 4.035 0.014 RESID 64 (A): CA 55.056 55.056 55.262 -0.206 RESID 64 (A): CB 18.706 18.706 18.324 0.382 RESID 64 (A): H 7.623 7.623 7.571 0.052 RESID 65 (I): N 116.385 116.385 119.722 -3.337 RESID 65 (I): HA 3.397 3.397 3.574 -0.177 RESID 65 (I): CA 65.801 65.801 66.203 -0.402 RESID 65 (I): CB 37.753 37.753 37.703 0.050 RESID 65 (I): H 8.366 8.366 8.114 0.252 RESID 66 (R): N 116.201 116.201 119.918 -3.717 RESID 66 (R): HA 3.630 3.630 3.844 -0.214 RESID 66 (R): CA 60.638 60.638 60.165 0.473 RESID 66 (R): CB 29.521 29.521 29.964 -0.443 RESID 66 (R): H 8.486 8.486 7.812 0.674 RESID 67 (E): N 119.373 119.373 118.556 0.817 RESID 67 (E): HA 3.855 3.855 4.030 -0.175 RESID 67 (E): CA 59.382 59.382 59.611 -0.230 RESID 67 (E): CB 29.242 29.242 29.369 -0.127 RESID 67 (E): H 8.551 8.551 8.193 0.358 RESID 68 (G): N 104.742 104.742 107.146 -2.404 RESID 68 (G): CA 46.963 46.963 46.685 0.278 RESID 68 (G): H 8.013 8.013 8.160 -0.147 RESID 69 (L): N 117.268 117.268 120.640 -3.372 RESID 69 (L): HA 4.092 4.092 4.105 -0.013 RESID 69 (L): CA 57.216 57.216 56.386 0.830 RESID 69 (L): CB 40.852 40.852 42.246 -1.394 RESID 69 (L): H 7.885 7.885 8.469 -0.584 RESID 70 (K): N 121.607 121.607 120.273 1.334 RESID 70 (K): HA 3.296 3.296 4.431 -1.135 RESID 70 (K): CA 59.940 59.940 58.605 1.335 RESID 70 (K): CB 31.753 31.753 32.521 -0.768 RESID 70 (K): H 8.386 8.386 8.323 0.063 RESID 71 (A): N 117.804 117.804 120.310 -2.506 RESID 71 (A): HA 4.020 4.020 4.386 -0.366 RESID 71 (A): CA 54.289 54.289 53.035 1.254 RESID 71 (A): CB 18.427 18.427 19.313 -0.886 RESID 71 (A): H 6.983 6.983 7.536 -0.553 RESID 72 (L): N 113.601 113.601 114.020 -0.419 RESID 72 (L): HA 4.356 4.356 4.780 -0.424 RESID 72 (L): CA 53.870 53.870 53.633 0.237 RESID 72 (L): CB 43.126 43.126 42.352 0.774 RESID 72 (L): H 7.043 7.043 7.166 -0.123 RESID 73 (G): N 103.009 103.009 104.896 -1.887 RESID 73 (G): CA 44.800 44.800 44.889 -0.089 RESID 73 (G): H 7.435 7.435 7.631 -0.196 RESID 74 (Y): N 119.206 119.206 122.296 -3.090 RESID 74 (Y): HA 4.522 4.522 5.222 -0.700 RESID 74 (Y): CA 57.498 57.498 55.173 2.325 RESID 74 (Y): CB 37.195 37.195 36.927 0.268 RESID 74 (Y): H 7.369 7.369 8.367 -0.998 RESID 75 (Y): N 120.134 120.134 125.357 -5.223 RESID 75 (Y): HA 4.170 4.170 4.185 -0.015 RESID 75 (Y): CA 58.265 58.265 62.065 -3.800 RESID 75 (Y): CB 38.939 38.939 38.902 0.037 RESID 75 (Y): H 8.884 8.884 8.014 0.870 RESID 76 (Q): N 120.184 120.184 115.560 4.624 RESID 76 (Q): HA 4.856 4.856 4.754 0.102 RESID 76 (Q): CA 53.602 53.602 53.189 0.413 RESID 76 (Q): CB 29.782 29.782 28.849 0.933 RESID 76 (Q): H 9.792 9.792 8.421 1.371 RESID 77 (P): HA 4.598 4.598 4.268 0.330 RESID 77 (P): CA 63.707 63.707 63.201 0.506 RESID 77 (P): CB 33.777 33.777 32.153 1.624 RESID 78 (T): N 112.352 112.352 118.482 -6.130 RESID 78 (T): HA 4.390 4.390 4.369 0.021 RESID 78 (T): CA 61.963 61.963 62.807 -0.844 RESID 78 (T): CB 70.824 70.824 69.105 1.719 RESID 78 (T): H 8.423 8.423 8.066 0.357 RESID 79 (I): N 124.666 124.666 129.223 -4.557 RESID 79 (I): HA 4.324 4.324 4.651 -0.327 RESID 79 (I): CA 60.986 60.986 60.364 0.622 RESID 79 (I): CB 40.335 40.335 38.968 1.367 RESID 79 (I): H 8.584 8.584 8.334 0.250 RESID 80 (E): N 125.820 125.820 125.481 0.339 RESID 80 (E): HA 4.485 4.485 4.145 0.340 RESID 80 (E): CA 53.999 53.999 54.000 -0.001 RESID 80 (E): CB 33.089 33.089 33.429 -0.340 RESID 80 (E): H 8.375 8.375 8.317 0.058 RESID 81 (F): N 120.215 120.215 116.742 3.473 RESID 81 (F): HA 5.522 5.522 5.502 0.020 RESID 81 (F): CA 57.359 57.359 56.130 1.229 RESID 81 (F): CB 42.149 42.149 42.929 -0.780 RESID 81 (F): H 8.916 8.916 8.211 0.705 RESID 82 (D): N 120.518 120.518 124.235 -3.717 RESID 82 (D): HA 4.641 4.641 4.834 -0.193 RESID 82 (D): CA 53.521 53.521 53.039 0.481 RESID 82 (D): CB 43.335 43.335 42.547 0.788 RESID 82 (D): H 9.110 9.110 8.752 0.358 RESID 83 (L): N 126.131 126.131 125.730 0.401 RESID 83 (L): HA 4.710 4.710 4.376 0.334 RESID 83 (L): CA 54.079 54.079 55.517 -1.438 RESID 83 (L): CB 42.092 42.092 42.842 -0.750 RESID 83 (L): H 8.399 8.399 8.672 -0.273 RESID 84 (R): N 127.832 127.832 125.940 1.892 RESID 84 (R): HA 4.404 4.404 4.806 -0.402 RESID 84 (R): CA 53.055 53.055 52.931 0.124 RESID 84 (R): CB 27.379 27.379 30.098 -2.719 RESID 84 (R): H 8.719 8.719 9.234 -0.515 RESID 85 (P): HA 4.514 4.514 4.309 0.205 RESID 85 (P): CA 61.521 61.521 65.417 -3.896 RESID 85 (P): CB 30.243 30.243 30.277 -0.034 RESID 86 (P): HA 4.521 4.521 4.811 -0.290 RESID 86 (P): CA 61.448 61.448 59.976 1.472 RESID 86 (P): CB 30.316 30.316 30.823 -0.507 RESID 87 (P): HA 4.566 4.566 4.403 0.163 RESID 87 (P): CA 61.727 61.727 62.609 -0.882 RESID 87 (P): CB 32.661 32.661 32.405 0.256 RESID 88 (K): N 118.637 118.637 117.940 0.697 RESID 88 (K): HA 3.874 3.874 4.327 -0.453 RESID 88 (K): CA 58.684 58.684 57.857 0.827 RESID 88 (K): CB 32.102 32.102 32.492 -0.390 RESID 88 (K): H 8.559 8.559 8.353 0.206 RESID 89 (K): N 113.907 113.907 120.642 -6.735 RESID 89 (K): HA 4.316 4.316 4.454 -0.138 RESID 89 (K): CA 55.360 55.360 55.779 -0.419 RESID 89 (K): CB 34.875 34.875 33.452 1.423 RESID 89 (K): H 7.553 7.553 8.057 -0.504 RESID 90 (G): N 108.871 108.871 107.095 1.776 RESID 90 (G): CA 43.893 43.893 45.327 -1.433 RESID 90 (G): H 8.417 8.417 7.496 0.921 RESID 91 (R): N 117.000 117.000 119.393 -2.393 RESID 91 (R): HA 4.116 4.116 4.458 -0.342 RESID 91 (R): CA 56.242 56.242 56.900 -0.658 RESID 91 (R): CB 31.823 31.823 32.215 -0.392 RESID 91 (R): H 8.291 8.291 8.024 0.267 RESID 92 (Q): N 121.361 121.361 116.745 4.616 RESID 92 (Q): HA 4.261 4.261 4.821 -0.560 RESID 92 (Q): CA 55.196 55.196 55.062 0.134 RESID 92 (Q): CB 29.242 29.242 33.358 -4.115 RESID 92 (Q): H 8.374 8.374 7.462 0.912 RESID 93 (V): N 126.074 126.074 117.146 8.928 RESID 93 (V): HA 4.390 4.390 4.521 -0.131 RESID 93 (V): CA 62.312 62.312 59.949 2.363 RESID 93 (V): CB 33.710 33.710 34.731 -1.022 RESID 93 (V): H 8.786 8.786 8.585 0.201 RESID 94 (L): N 126.555 126.555 124.780 1.775 RESID 94 (L): HA 4.848 4.848 4.972 -0.124 RESID 94 (L): CA 53.172 53.172 53.447 -0.275 RESID 94 (L): CB 44.312 44.312 44.989 -0.677 RESID 94 (L): H 8.490 8.490 7.869 0.621 RESID 95 (I): N 125.964 125.964 125.140 0.824 RESID 95 (I): HA 4.693 4.693 4.266 0.427 RESID 95 (I): CA 60.010 60.010 61.077 -1.067 RESID 95 (I): CB 39.219 39.219 39.314 -0.095 RESID 95 (I): H 8.854 8.854 8.299 0.555 RESID 96 (A): N 128.118 128.118 128.300 -0.182 RESID 96 (A): HA 4.485 4.485 5.626 -1.141 RESID 96 (A): CA 49.684 49.684 50.523 -0.839 RESID 96 (A): CB 20.032 20.032 22.131 -2.099 RESID 96 (A): H 8.740 8.740 9.042 -0.302 RESID 97 (K): N 123.492 123.492 124.646 -1.154 RESID 97 (K): HA 4.382 4.382 5.215 -0.833 RESID 97 (K): CA 55.475 55.475 55.023 0.452 RESID 97 (K): CB 32.242 32.242 34.992 -2.750 RESID 97 (K): H 8.949 8.949 8.304 0.645 RESID 98 (V): N 126.648 126.648 124.604 2.044 RESID 98 (V): HA 4.416 4.416 4.958 -0.542 RESID 98 (V): CA 61.335 61.335 60.243 1.091 RESID 98 (V): CB 33.497 33.497 35.336 -1.839 RESID 98 (V): H 8.704 8.704 9.063 -0.359 RESID 99 (T): N 122.549 122.549 123.469 -0.920 RESID 99 (T): HA 4.540 4.540 4.802 -0.262 RESID 99 (T): CA 59.065 59.065 60.589 -1.524 RESID 99 (T): CB 69.827 69.827 69.235 0.592 RESID 99 (T): H 8.824 8.824 8.579 0.245 RESID 100 (P): HA 3.500 3.500 4.677 -1.177 RESID 100 (P): CA 65.382 65.382 62.612 2.770 RESID 100 (P): CB 31.544 31.544 32.490 -0.946 RESID 101 (G): N 100.098 100.098 107.636 -7.538 RESID 101 (G): CA 44.242 44.242 44.447 -0.205 RESID 101 (G): H 7.772 7.772 8.033 -0.261 RESID 102 (V): N 116.731 116.731 121.603 -4.872 RESID 102 (V): HA 3.926 3.926 4.435 -0.509 RESID 102 (V): CA 62.173 62.173 61.146 1.027 RESID 102 (V): CB 33.149 33.149 33.691 -0.542 RESID 102 (V): H 8.178 8.178 7.455 0.723 RESID 103 (L): N 127.188 127.188 126.022 1.166 RESID 103 (L): HA 3.639 3.639 5.133 -1.494 RESID 103 (L): CA 54.289 54.289 53.419 0.870 RESID 103 (L): CB 42.847 42.847 45.609 -2.762 RESID 103 (L): H 8.235 8.235 8.237 -0.002 RESID 104 (E): N 124.772 124.772 123.244 1.528 RESID 104 (E): HA 4.117 4.117 3.867 0.250 RESID 104 (E): CA 56.242 56.242 56.754 -0.512 RESID 104 (E): CB 30.707 30.707 29.964 0.743 RESID 104 (E): H 8.555 8.555 8.377 0.178 RESID 105 (H): N 119.321 119.321 114.801 4.520 RESID 105 (H): CA 56.866 56.866 55.247 1.619 RESID 105 (H): CB 30.852 30.852 30.735 0.117 RESID 105 (H): H 8.321 8.321 8.181 0.140 N HA C CA CB H RESID 24 (V): 2.549 -0.467 ----- 0.754 -0.007 0.584 RESID 25 (R): 3.287 -0.125 ----- -0.422 0.730 0.638 RESID 26 (L): -0.391 0.151 ----- -0.618 0.888 -0.046 RESID 27 (Q): 1.022 -0.008 ----- 0.422 1.668 0.431 RESID 28 (V): 1.298 0.279 ----- -0.684 0.649 -0.034 RESID 29 (E): 0.005 0.041 ----- -0.990 -0.187 0.570 RESID 30 (G): -5.457 ----- ----- -0.499 ----- -0.165 RESID 31 (L): -3.542 0.078 ----- -0.621 -0.603 0.367 RESID 32 (S): -3.151 -0.006 ----- -0.477 0.110 -0.370 RESID 33 (G): -5.435 ----- ----- 0.744 ----- 0.329 RESID 34 (Q): ----- -0.106 ----- -1.137 0.035 ----- RESID 35 (L): -0.996 -0.061 ----- 1.614 1.429 -0.015 RESID 36 (E): -3.013 -0.577 ----- -0.250 -0.295 -1.150 RESID 37 (K): -2.297 -0.242 ----- 0.646 0.427 -0.560 RESID 38 (N): -1.072 -0.118 ----- -0.339 -0.219 -0.094 RESID 39 (V): -1.918 -0.149 ----- 0.809 0.150 -0.307 RESID 40 (R): -1.243 -0.122 ----- 0.193 -0.602 0.906 RESID 41 (A): -2.311 0.033 ----- 0.094 -0.495 -0.026 RESID 42 (Q): -2.544 -0.041 ----- -1.430 0.045 -0.148 RESID 43 (L): -2.826 0.020 ----- -1.548 -0.396 -0.223 RESID 44 (S): 2.055 -0.186 ----- 0.637 -0.249 0.015 RESID 45 (T): -7.865 -0.004 ----- -0.905 0.044 -0.137 RESID 46 (I): 0.203 0.221 ----- -1.246 -0.391 0.010 RESID 47 (E): 2.104 0.131 ----- -0.642 0.824 0.096 RESID 48 (S): -0.006 -0.193 ----- -1.118 1.729 0.201 RESID 49 (D): -2.360 0.210 ----- -0.334 1.409 -0.160 RESID 50 (E): 0.971 -0.180 ----- -0.835 -0.177 0.254 RESID 51 (V): -2.012 -0.379 ----- -0.268 -0.774 0.285 RESID 52 (T): 1.362 -0.258 ----- 0.118 1.488 -0.066 RESID 53 (P): ----- 0.110 ----- -0.604 -3.396 ----- RESID 54 (D): 0.389 -0.239 ----- 0.507 -1.772 0.370 RESID 55 (R): ----- -0.367 ----- 0.191 -0.435 ----- RESID 56 (R): 0.230 -0.219 ----- 0.269 -0.059 -0.433 RESID 57 (F): -2.102 -0.246 ----- 1.209 0.860 -0.141 RESID 58 (R): -5.088 -1.090 ----- 0.432 -0.130 -0.646 RESID 59 (A): -3.552 0.022 ----- -0.464 -0.554 -0.140 RESID 60 (R): -2.087 0.056 ----- -0.498 -0.185 -0.649 RESID 61 (V): -0.309 -0.367 ----- -0.216 -0.179 -0.275 RESID 62 (D): -0.882 -0.603 ----- 0.542 2.427 -0.178 RESID 63 (D): -4.942 -0.332 ----- 0.585 -0.031 -0.573 RESID 64 (A): -3.797 0.014 ----- -0.206 0.382 0.052 RESID 65 (I): -3.337 -0.177 ----- -0.402 0.050 0.252 RESID 66 (R): -3.717 -0.214 ----- 0.473 -0.443 0.674 RESID 67 (E): 0.817 -0.175 ----- -0.230 -0.127 0.358 RESID 68 (G): -2.404 ----- ----- 0.278 ----- -0.147 RESID 69 (L): -3.372 -0.013 ----- 0.830 -1.394 -0.584 RESID 70 (K): 1.334 -1.135 ----- 1.335 -0.768 0.063 RESID 71 (A): -2.506 -0.366 ----- 1.254 -0.886 -0.553 RESID 72 (L): -0.419 -0.424 ----- 0.237 0.774 -0.123 RESID 73 (G): -1.887 ----- ----- -0.089 ----- -0.196 RESID 74 (Y): -3.090 -0.700 ----- 2.325 0.268 -0.998 RESID 75 (Y): -5.223 -0.015 ----- -3.800 0.037 0.870 RESID 76 (Q): 4.624 0.102 ----- 0.413 0.933 1.371 RESID 77 (P): ----- 0.330 ----- 0.506 1.624 ----- RESID 78 (T): -6.130 0.021 ----- -0.844 1.719 0.357 RESID 79 (I): -4.557 -0.327 ----- 0.622 1.367 0.250 RESID 80 (E): 0.339 0.340 ----- -0.001 -0.340 0.058 RESID 81 (F): 3.473 0.020 ----- 1.229 -0.780 0.705 RESID 82 (D): -3.717 -0.193 ----- 0.481 0.788 0.358 RESID 83 (L): 0.401 0.334 ----- -1.438 -0.750 -0.273 RESID 84 (R): 1.892 -0.402 ----- 0.124 -2.719 -0.515 RESID 85 (P): ----- 0.205 ----- -3.896 -0.034 ----- RESID 86 (P): ----- -0.290 ----- 1.472 -0.507 ----- RESID 87 (P): ----- 0.163 ----- -0.882 0.256 ----- RESID 88 (K): 0.697 -0.453 ----- 0.827 -0.390 0.206 RESID 89 (K): -6.735 -0.138 ----- -0.419 1.423 -0.504 RESID 90 (G): 1.776 ----- ----- -1.433 ----- 0.921 RESID 91 (R): -2.393 -0.342 ----- -0.658 -0.392 0.267 RESID 92 (Q): 4.616 -0.560 ----- 0.134 -4.115 0.912 RESID 93 (V): 8.928 -0.131 ----- 2.363 -1.022 0.201 RESID 94 (L): 1.775 -0.124 ----- -0.275 -0.677 0.621 RESID 95 (I): 0.824 0.427 ----- -1.067 -0.095 0.555 RESID 96 (A): -0.182 -1.141 ----- -0.839 -2.099 -0.302 RESID 97 (K): -1.154 -0.833 ----- 0.452 -2.750 0.645 RESID 98 (V): 2.044 -0.542 ----- 1.091 -1.839 -0.359 RESID 99 (T): -0.920 -0.262 ----- -1.524 0.592 0.245 RESID 100 (P): ----- -1.177 ----- 2.770 -0.946 ----- RESID 101 (G): -7.538 ----- ----- -0.205 ----- -0.261 RESID 102 (V): -4.872 -0.509 ----- 1.027 -0.542 0.723 RESID 103 (L): 1.166 -1.494 ----- 0.870 -2.762 -0.002 RESID 104 (E): 1.528 0.250 ----- -0.512 0.743 0.178 RESID 105 (H): 4.520 ----- ----- 1.619 0.117 0.140 DATA CS_STAT_INFO N RMS: 3.257 ppm Count: 74 Average Difference: 1.069 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 88 Average Difference: 0.173 +/- 0.391 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: 1.086 ppm Count: 83 Average Difference: 0.034 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 77 Average Difference: 0.146 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 74 Average Difference: -0.063 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.393 0.674 RESID 23 (N): CA 52.614 52.614 54.218 -1.604 RESID 23 (N): CB 38.870 38.870 37.875 0.995 RESID 24 (V): N 118.307 118.307 114.143 4.164 RESID 24 (V): HA 4.899 4.899 5.043 -0.144 RESID 24 (V): CA 60.235 60.235 60.197 0.038 RESID 24 (V): CB 34.772 34.772 36.423 -1.651 RESID 24 (V): H 8.277 8.277 7.928 0.349 RESID 25 (R): N 124.399 124.399 122.701 1.698 RESID 25 (R): HA 4.520 4.520 4.732 -0.212 RESID 25 (R): CA 54.274 54.274 54.501 -0.227 RESID 25 (R): CB 32.880 32.880 32.980 -0.100 RESID 25 (R): H 8.950 8.950 8.447 0.503 RESID 26 (L): N 124.758 124.758 125.550 -0.792 RESID 26 (L): HA 5.019 5.019 4.644 0.375 RESID 26 (L): CA 53.691 53.691 55.151 -1.460 RESID 26 (L): CB 43.020 43.020 43.167 -0.147 RESID 26 (L): H 8.709 8.709 8.823 -0.114 RESID 27 (Q): N 126.150 126.150 121.165 4.985 RESID 27 (Q): HA 4.572 4.572 4.667 -0.095 RESID 27 (Q): CA 54.274 54.274 54.446 -0.172 RESID 27 (Q): CB 31.457 31.457 30.229 1.228 RESID 27 (Q): H 8.898 8.898 8.226 0.672 RESID 28 (V): N 123.821 123.821 121.403 2.418 RESID 28 (V): HA 4.757 4.757 4.581 0.176 RESID 28 (V): CA 61.077 61.077 61.537 -0.460 RESID 28 (V): CB 32.758 32.758 32.850 -0.092 RESID 28 (V): H 8.598 8.598 8.575 0.023 RESID 29 (E): N 126.682 126.682 126.958 -0.276 RESID 29 (E): HA 4.675 4.675 4.658 0.017 RESID 29 (E): CA 54.792 54.792 55.637 -0.845 RESID 29 (E): CB 33.113 33.113 33.344 -0.231 RESID 29 (E): H 9.063 9.063 8.519 0.544 RESID 30 (G): N 106.575 106.575 111.033 -4.458 RESID 30 (G): CA 44.490 44.490 45.178 -0.688 RESID 30 (G): H 8.558 8.558 8.748 -0.190 RESID 31 (L): N 115.112 115.112 117.011 -1.899 RESID 31 (L): HA 4.650 4.650 4.818 -0.168 RESID 31 (L): CA 52.459 52.459 53.644 -1.185 RESID 31 (L): CB 44.360 44.360 45.248 -0.888 RESID 31 (L): H 7.922 7.922 7.687 0.235 RESID 32 (S): N 111.976 111.976 115.027 -3.051 RESID 32 (S): HA 4.656 4.656 4.737 -0.081 RESID 32 (S): CA 56.950 56.950 57.720 -0.770 RESID 32 (S): CB 65.743 65.743 67.245 -1.502 RESID 32 (S): H 7.972 7.972 8.581 -0.609 RESID 33 (G): N 107.294 107.294 109.568 -2.274 RESID 33 (G): CA 46.663 46.663 47.273 -0.610 RESID 33 (G): H 8.850 8.850 8.658 0.192 RESID 34 (Q): HA 3.815 3.815 4.448 -0.633 RESID 34 (Q): CA 57.917 57.917 56.859 1.058 RESID 34 (Q): CB 28.544 28.544 28.493 0.051 RESID 35 (L): N 117.563 117.563 120.917 -3.354 RESID 35 (L): HA 3.751 3.751 3.922 -0.171 RESID 35 (L): CA 59.717 59.717 58.486 1.231 RESID 35 (L): CB 42.027 42.027 40.957 1.070 RESID 35 (L): H 7.712 7.712 8.697 -0.985 RESID 36 (E): N 116.196 116.196 118.643 -2.447 RESID 36 (E): HA 3.388 3.388 4.006 -0.618 RESID 36 (E): CA 59.263 59.263 59.398 -0.135 RESID 36 (E): CB 28.614 28.614 29.010 -0.396 RESID 36 (E): H 6.729 6.729 7.942 -1.213 RESID 37 (K): N 116.536 116.536 118.460 -1.924 RESID 37 (K): HA 3.734 3.734 4.000 -0.266 RESID 37 (K): CA 60.010 60.010 59.327 0.683 RESID 37 (K): CB 32.521 32.521 31.990 0.531 RESID 37 (K): H 7.593 7.593 7.664 -0.071 RESID 38 (N): N 117.400 117.400 118.991 -1.591 RESID 38 (N): HA 4.299 4.299 4.449 -0.150 RESID 38 (N): CA 56.312 56.312 56.548 -0.236 RESID 38 (N): CB 38.312 38.312 38.786 -0.474 RESID 38 (N): H 8.376 8.376 8.406 -0.030 RESID 39 (V): N 117.957 117.957 120.426 -2.469 RESID 39 (V): HA 3.431 3.431 3.613 -0.182 RESID 39 (V): CA 67.475 67.475 66.628 0.847 RESID 39 (V): CB 31.404 31.404 31.476 -0.072 RESID 39 (V): H 7.836 7.836 8.677 -0.841 RESID 40 (R): N 118.278 118.278 119.575 -1.297 RESID 40 (R): HA 3.725 3.725 3.921 -0.196 RESID 40 (R): CA 60.149 60.149 59.229 0.920 RESID 40 (R): CB 29.242 29.242 29.529 -0.287 RESID 40 (R): H 8.620 8.620 7.711 0.909 RESID 41 (A): N 118.911 118.911 121.049 -2.138 RESID 41 (A): HA 4.076 4.076 4.077 -0.001 RESID 41 (A): CA 55.126 55.126 55.047 0.079 RESID 41 (A): CB 17.590 17.590 18.306 -0.716 RESID 41 (A): H 7.735 7.735 7.906 -0.171 RESID 42 (Q): N 115.896 115.896 118.324 -2.428 RESID 42 (Q): HA 3.967 3.967 4.023 -0.056 RESID 42 (Q): CA 57.496 57.496 59.085 -1.589 RESID 42 (Q): CB 28.474 28.474 28.534 -0.060 RESID 42 (Q): H 7.494 7.494 7.628 -0.134 RESID 43 (L): N 116.448 116.448 119.129 -2.681 RESID 43 (L): HA 3.941 3.941 3.937 0.004 RESID 43 (L): CA 56.447 56.447 58.168 -1.721 RESID 43 (L): CB 41.312 41.312 41.177 0.135 RESID 43 (L): H 8.134 8.134 8.640 -0.506 RESID 44 (S): N 113.000 113.000 112.207 0.793 RESID 44 (S): HA 4.166 4.166 4.351 -0.185 RESID 44 (S): CA 61.545 61.545 61.061 0.484 RESID 44 (S): CB 63.219 63.219 63.280 -0.061 RESID 44 (S): H 7.691 7.691 7.846 -0.155 RESID 45 (T): N 108.296 108.296 117.585 -9.289 RESID 45 (T): HA 4.240 4.240 4.223 0.017 RESID 45 (T): CA 62.382 62.382 64.504 -2.122 RESID 45 (T): CB 69.219 69.219 69.229 -0.010 RESID 45 (T): H 7.271 7.271 7.500 -0.229 RESID 46 (I): N 120.851 120.851 120.660 0.191 RESID 46 (I): HA 3.933 3.933 3.755 0.178 RESID 46 (I): CA 61.202 61.202 62.498 -1.296 RESID 46 (I): CB 37.915 37.915 38.352 -0.437 RESID 46 (I): H 7.346 7.346 7.368 -0.022 RESID 47 (E): N 124.953 124.953 122.550 2.403 RESID 47 (E): HA 4.148 4.148 4.073 0.075 RESID 47 (E): CA 57.568 57.568 58.213 -0.645 RESID 47 (E): CB 29.660 29.660 28.868 0.792 RESID 47 (E): H 8.585 8.585 8.524 0.061 RESID 48 (S): N 113.509 113.509 114.205 -0.696 RESID 48 (S): HA 4.459 4.459 4.605 -0.146 RESID 48 (S): CA 58.335 58.335 59.929 -1.594 RESID 48 (S): CB 64.392 64.392 62.721 1.671 RESID 48 (S): H 8.270 8.270 8.243 0.027 RESID 49 (D): N 120.262 120.262 122.277 -2.015 RESID 49 (D): HA 4.788 4.788 4.646 0.142 RESID 49 (D): CA 54.149 54.149 54.644 -0.495 RESID 49 (D): CB 41.691 41.691 39.176 2.515 RESID 49 (D): H 7.839 7.839 8.214 -0.375 RESID 50 (E): N 118.642 118.642 115.055 3.587 RESID 50 (E): HA 3.978 3.978 3.990 -0.012 RESID 50 (E): CA 56.307 56.307 57.030 -0.723 RESID 50 (E): CB 28.404 28.404 28.572 -0.168 RESID 50 (E): H 8.280 8.280 8.075 0.205 RESID 51 (V): N 114.289 114.289 114.995 -0.706 RESID 51 (V): HA 4.112 4.112 4.669 -0.557 RESID 51 (V): CA 60.289 60.289 61.050 -0.761 RESID 51 (V): CB 33.986 33.986 33.664 0.322 RESID 51 (V): H 8.089 8.089 7.548 0.541 RESID 52 (T): N 118.021 118.021 117.606 0.415 RESID 52 (T): HA 4.459 4.459 4.701 -0.242 RESID 52 (T): CA 59.034 59.034 60.270 -1.236 RESID 52 (T): CB 69.943 69.943 68.680 1.262 RESID 52 (T): H 8.187 8.187 8.175 0.012 RESID 53 (P): HA 4.290 4.290 4.154 0.136 RESID 53 (P): CA 62.049 62.049 62.556 -0.507 RESID 53 (P): CB 28.420 28.420 31.970 -3.550 RESID 54 (D): N 122.987 122.987 123.653 -0.666 RESID 54 (D): HA 4.448 4.448 4.742 -0.294 RESID 54 (D): CA 53.160 53.160 52.518 0.642 RESID 54 (D): CB 41.971 41.971 43.477 -1.506 RESID 54 (D): H 8.472 8.472 7.961 0.511 RESID 55 (R): HA 3.715 3.715 4.061 -0.346 RESID 55 (R): CA 59.800 59.800 59.261 0.539 RESID 55 (R): CB 29.590 29.590 30.038 -0.448 RESID 56 (R): N 118.544 118.544 117.974 0.570 RESID 56 (R): HA 3.976 3.976 4.189 -0.213 RESID 56 (R): CA 58.824 58.824 58.514 0.310 RESID 56 (R): CB 29.451 29.451 29.420 0.031 RESID 56 (R): H 7.692 7.692 8.100 -0.408 RESID 57 (F): N 120.808 120.808 122.776 -1.968 RESID 57 (F): HA 4.062 4.062 4.203 -0.141 RESID 57 (F): CA 61.824 61.824 60.618 1.206 RESID 57 (F): CB 39.846 39.846 38.890 0.956 RESID 57 (F): H 7.980 7.980 8.158 -0.178 RESID 58 (R): N 114.717 114.717 119.441 -4.724 RESID 58 (R): HA 2.948 2.948 3.702 -0.754 RESID 58 (R): CA 60.079 60.079 59.351 0.728 RESID 58 (R): CB 29.521 29.521 29.586 -0.065 RESID 58 (R): H 8.245 8.245 8.721 -0.476 RESID 59 (A): N 118.286 118.286 122.193 -3.907 RESID 59 (A): HA 4.019 4.019 3.958 0.061 RESID 59 (A): CA 54.908 54.908 55.323 -0.415 RESID 59 (A): CB 17.844 17.844 18.311 -0.467 RESID 59 (A): H 7.677 7.677 7.706 -0.029 RESID 60 (R): N 116.909 116.909 118.331 -1.422 RESID 60 (R): HA 3.969 3.969 3.923 0.046 RESID 60 (R): CA 58.963 58.963 59.002 -0.038 RESID 60 (R): CB 29.869 29.869 29.739 0.130 RESID 60 (R): H 7.391 7.391 7.863 -0.472 RESID 61 (V): N 119.623 119.623 120.252 -0.629 RESID 61 (V): HA 3.120 3.120 3.523 -0.403 RESID 61 (V): CA 66.638 66.638 66.986 -0.348 RESID 61 (V): CB 31.125 31.125 31.165 -0.040 RESID 61 (V): H 7.648 7.648 7.749 -0.101 RESID 62 (D): N 119.195 119.195 120.097 -0.902 RESID 62 (D): HA 3.990 3.990 4.630 -0.640 RESID 62 (D): CA 58.475 58.475 58.063 0.412 RESID 62 (D): CB 43.056 43.056 40.694 2.362 RESID 62 (D): H 8.613 8.613 8.532 0.081 RESID 63 (D): N 114.273 114.273 119.563 -5.290 RESID 63 (D): HA 4.160 4.160 4.485 -0.325 RESID 63 (D): CA 57.707 57.707 57.142 0.565 RESID 63 (D): CB 41.242 41.242 41.311 -0.069 RESID 63 (D): H 8.073 8.073 8.367 -0.294 RESID 64 (A): N 119.771 119.771 123.446 -3.675 RESID 64 (A): HA 4.049 4.049 4.013 0.036 RESID 64 (A): CA 55.056 55.056 55.290 -0.234 RESID 64 (A): CB 18.706 18.706 18.339 0.367 RESID 64 (A): H 7.623 7.623 7.904 -0.281 RESID 65 (I): N 116.385 116.385 119.524 -3.139 RESID 65 (I): HA 3.397 3.397 3.559 -0.162 RESID 65 (I): CA 65.801 65.801 66.351 -0.550 RESID 65 (I): CB 37.753 37.753 37.829 -0.076 RESID 65 (I): H 8.366 8.366 8.484 -0.118 RESID 66 (R): N 116.201 116.201 119.707 -3.506 RESID 66 (R): HA 3.630 3.630 3.896 -0.266 RESID 66 (R): CA 60.638 60.638 59.892 0.746 RESID 66 (R): CB 29.521 29.521 29.953 -0.432 RESID 66 (R): H 8.486 8.486 7.872 0.614 RESID 67 (E): N 119.373 119.373 119.038 0.335 RESID 67 (E): HA 3.855 3.855 4.089 -0.234 RESID 67 (E): CA 59.382 59.382 59.630 -0.248 RESID 67 (E): CB 29.242 29.242 29.428 -0.186 RESID 67 (E): H 8.551 8.551 8.421 0.130 RESID 68 (G): N 104.742 104.742 107.300 -2.558 RESID 68 (G): CA 46.963 46.963 46.689 0.274 RESID 68 (G): H 8.013 8.013 8.267 -0.254 RESID 69 (L): N 117.268 117.268 121.046 -3.778 RESID 69 (L): HA 4.092 4.092 4.349 -0.257 RESID 69 (L): CA 57.216 57.216 56.855 0.361 RESID 69 (L): CB 40.852 40.852 42.236 -1.384 RESID 69 (L): H 7.885 7.885 8.455 -0.570 RESID 70 (K): N 121.607 121.607 120.104 1.503 RESID 70 (K): HA 3.296 3.296 4.162 -0.866 RESID 70 (K): CA 59.940 59.940 58.604 1.336 RESID 70 (K): CB 31.753 31.753 32.529 -0.776 RESID 70 (K): H 8.386 8.386 8.372 0.014 RESID 71 (A): N 117.804 117.804 119.913 -2.109 RESID 71 (A): HA 4.020 4.020 4.270 -0.250 RESID 71 (A): CA 54.289 54.289 52.917 1.372 RESID 71 (A): CB 18.427 18.427 18.951 -0.523 RESID 71 (A): H 6.983 6.983 7.349 -0.366 RESID 72 (L): N 113.601 113.601 114.364 -0.763 RESID 72 (L): HA 4.356 4.356 4.626 -0.270 RESID 72 (L): CA 53.870 53.870 53.236 0.634 RESID 72 (L): CB 43.126 43.126 41.362 1.764 RESID 72 (L): H 7.043 7.043 7.270 -0.227 RESID 73 (G): N 103.009 103.009 104.717 -1.708 RESID 73 (G): CA 44.800 44.800 44.550 0.250 RESID 73 (G): H 7.435 7.435 7.629 -0.194 RESID 74 (Y): N 119.206 119.206 118.991 0.215 RESID 74 (Y): HA 4.522 4.522 5.036 -0.514 RESID 74 (Y): CA 57.498 57.498 55.849 1.649 RESID 74 (Y): CB 37.195 37.195 40.597 -3.402 RESID 74 (Y): H 7.369 7.369 7.642 -0.273 RESID 75 (Y): N 120.134 120.134 119.394 0.740 RESID 75 (Y): HA 4.170 4.170 4.642 -0.472 RESID 75 (Y): CA 58.265 58.265 59.841 -1.576 RESID 75 (Y): CB 38.939 38.939 40.983 -2.044 RESID 75 (Y): H 8.884 8.884 9.044 -0.160 RESID 76 (Q): N 120.184 120.184 113.439 6.745 RESID 76 (Q): HA 4.856 4.856 4.734 0.122 RESID 76 (Q): CA 53.602 53.602 53.875 -0.273 RESID 76 (Q): CB 29.782 29.782 28.708 1.074 RESID 76 (Q): H 9.792 9.792 8.330 1.462 RESID 77 (P): HA 4.598 4.598 4.234 0.364 RESID 77 (P): CA 63.707 63.707 63.268 0.439 RESID 77 (P): CB 33.777 33.777 31.339 2.438 RESID 78 (T): N 112.352 112.352 120.369 -8.017 RESID 78 (T): HA 4.390 4.390 4.192 0.198 RESID 78 (T): CA 61.963 61.963 63.381 -1.418 RESID 78 (T): CB 70.824 70.824 68.582 2.242 RESID 78 (T): H 8.423 8.423 8.058 0.365 RESID 79 (I): N 124.666 124.666 129.165 -4.499 RESID 79 (I): HA 4.324 4.324 4.587 -0.263 RESID 79 (I): CA 60.986 60.986 60.216 0.770 RESID 79 (I): CB 40.335 40.335 39.082 1.253 RESID 79 (I): H 8.584 8.584 8.165 0.419 RESID 80 (E): N 125.820 125.820 125.372 0.448 RESID 80 (E): HA 4.485 4.485 4.334 0.151 RESID 80 (E): CA 53.999 53.999 54.411 -0.412 RESID 80 (E): CB 33.089 33.089 32.584 0.505 RESID 80 (E): H 8.375 8.375 8.025 0.350 RESID 81 (F): N 120.215 120.215 116.791 3.424 RESID 81 (F): HA 5.522 5.522 5.407 0.115 RESID 81 (F): CA 57.359 57.359 56.798 0.561 RESID 81 (F): CB 42.149 42.149 43.338 -1.189 RESID 81 (F): H 8.916 8.916 8.369 0.547 RESID 82 (D): N 120.518 120.518 122.949 -2.431 RESID 82 (D): HA 4.641 4.641 4.831 -0.190 RESID 82 (D): CA 53.521 53.521 53.565 -0.044 RESID 82 (D): CB 43.335 43.335 42.701 0.634 RESID 82 (D): H 9.110 9.110 8.541 0.569 RESID 83 (L): N 126.131 126.131 125.681 0.450 RESID 83 (L): HA 4.710 4.710 4.425 0.285 RESID 83 (L): CA 54.079 54.079 55.723 -1.644 RESID 83 (L): CB 42.092 42.092 42.739 -0.647 RESID 83 (L): H 8.399 8.399 8.622 -0.223 RESID 84 (R): N 127.832 127.832 125.318 2.514 RESID 84 (R): HA 4.404 4.404 4.788 -0.384 RESID 84 (R): CA 53.055 53.055 53.058 -0.003 RESID 84 (R): CB 27.379 27.379 30.238 -2.859 RESID 84 (R): H 8.719 8.719 9.208 -0.489 RESID 85 (P): HA 4.514 4.514 4.300 0.214 RESID 85 (P): CA 61.521 61.521 65.454 -3.933 RESID 85 (P): CB 30.243 30.243 30.270 -0.027 RESID 86 (P): HA 4.521 4.521 4.823 -0.302 RESID 86 (P): CA 61.448 61.448 59.895 1.553 RESID 86 (P): CB 30.316 30.316 30.818 -0.502 RESID 87 (P): HA 4.566 4.566 4.382 0.184 RESID 87 (P): CA 61.727 61.727 62.743 -1.016 RESID 87 (P): CB 32.661 32.661 32.464 0.197 RESID 88 (K): N 118.637 118.637 116.929 1.708 RESID 88 (K): HA 3.874 3.874 4.341 -0.467 RESID 88 (K): CA 58.684 58.684 57.711 0.973 RESID 88 (K): CB 32.102 32.102 32.542 -0.440 RESID 88 (K): H 8.559 8.559 8.188 0.371 RESID 89 (K): N 113.907 113.907 120.203 -6.296 RESID 89 (K): HA 4.316 4.316 4.569 -0.253 RESID 89 (K): CA 55.360 55.360 55.977 -0.617 RESID 89 (K): CB 34.875 34.875 34.018 0.857 RESID 89 (K): H 7.553 7.553 8.327 -0.774 RESID 90 (G): N 108.871 108.871 107.382 1.489 RESID 90 (G): CA 43.893 43.893 45.536 -1.643 RESID 90 (G): H 8.417 8.417 7.528 0.889 RESID 91 (R): N 117.000 117.000 118.999 -1.999 RESID 91 (R): HA 4.116 4.116 4.487 -0.371 RESID 91 (R): CA 56.242 56.242 56.862 -0.620 RESID 91 (R): CB 31.823 31.823 32.581 -0.758 RESID 91 (R): H 8.291 8.291 8.032 0.259 RESID 92 (Q): N 121.361 121.361 117.113 4.248 RESID 92 (Q): HA 4.261 4.261 4.848 -0.587 RESID 92 (Q): CA 55.196 55.196 54.924 0.272 RESID 92 (Q): CB 29.242 29.242 33.274 -4.032 RESID 92 (Q): H 8.374 8.374 7.686 0.688 RESID 93 (V): N 126.074 126.074 117.374 8.700 RESID 93 (V): HA 4.390 4.390 4.542 -0.152 RESID 93 (V): CA 62.312 62.312 59.676 2.636 RESID 93 (V): CB 33.710 33.710 34.938 -1.228 RESID 93 (V): H 8.786 8.786 8.553 0.233 RESID 94 (L): N 126.555 126.555 125.549 1.006 RESID 94 (L): HA 4.848 4.848 4.981 -0.133 RESID 94 (L): CA 53.172 53.172 53.523 -0.351 RESID 94 (L): CB 44.312 44.312 44.519 -0.207 RESID 94 (L): H 8.490 8.490 8.534 -0.044 RESID 95 (I): N 125.964 125.964 126.258 -0.294 RESID 95 (I): HA 4.693 4.693 4.085 0.608 RESID 95 (I): CA 60.010 60.010 62.081 -2.071 RESID 95 (I): CB 39.219 39.219 38.660 0.559 RESID 95 (I): H 8.854 8.854 8.413 0.441 RESID 96 (A): N 128.118 128.118 127.411 0.707 RESID 96 (A): HA 4.485 4.485 5.301 -0.816 RESID 96 (A): CA 49.684 49.684 50.788 -1.104 RESID 96 (A): CB 20.032 20.032 21.593 -1.561 RESID 96 (A): H 8.740 8.740 8.514 0.226 RESID 97 (K): N 123.492 123.492 124.890 -1.398 RESID 97 (K): HA 4.382 4.382 5.204 -0.822 RESID 97 (K): CA 55.475 55.475 54.776 0.699 RESID 97 (K): CB 32.242 32.242 35.416 -3.174 RESID 97 (K): H 8.949 8.949 8.148 0.801 RESID 98 (V): N 126.648 126.648 123.812 2.836 RESID 98 (V): HA 4.416 4.416 4.491 -0.075 RESID 98 (V): CA 61.335 61.335 59.833 1.502 RESID 98 (V): CB 33.497 33.497 34.576 -1.079 RESID 98 (V): H 8.704 8.704 8.971 -0.267 RESID 99 (T): N 122.549 122.549 122.599 -0.050 RESID 99 (T): HA 4.540 4.540 4.797 -0.257 RESID 99 (T): CA 59.065 59.065 60.730 -1.665 RESID 99 (T): CB 69.827 69.827 69.856 -0.029 RESID 99 (T): H 8.824 8.824 8.060 0.764 RESID 100 (P): HA 3.500 3.500 4.612 -1.112 RESID 100 (P): CA 65.382 65.382 63.652 1.730 RESID 100 (P): CB 31.544 31.544 32.638 -1.094 RESID 101 (G): N 100.098 100.098 106.991 -6.893 RESID 101 (G): CA 44.242 44.242 44.816 -0.575 RESID 101 (G): H 7.772 7.772 8.058 -0.286 RESID 102 (V): N 116.731 116.731 122.324 -5.593 RESID 102 (V): HA 3.926 3.926 4.625 -0.699 RESID 102 (V): CA 62.173 62.173 61.523 0.650 RESID 102 (V): CB 33.149 33.149 34.011 -0.862 RESID 102 (V): H 8.178 8.178 8.038 0.140 RESID 103 (L): N 127.188 127.188 122.903 4.285 RESID 103 (L): HA 3.639 3.639 4.838 -1.199 RESID 103 (L): CA 54.289 54.289 54.078 0.211 RESID 103 (L): CB 42.847 42.847 44.790 -1.943 RESID 103 (L): H 8.235 8.235 8.345 -0.110 RESID 104 (E): N 124.772 124.772 123.346 1.426 RESID 104 (E): HA 4.117 4.117 4.196 -0.079 RESID 104 (E): CA 56.242 56.242 57.034 -0.792 RESID 104 (E): CB 30.707 30.707 29.546 1.161 RESID 104 (E): H 8.555 8.555 8.452 0.103 RESID 105 (H): N 119.321 119.321 120.038 -0.717 RESID 105 (H): CA 56.866 56.866 55.113 1.753 RESID 105 (H): CB 30.852 30.852 30.668 0.184 RESID 105 (H): H 8.321 8.321 8.104 0.217 N HA C CA CB H RESID 24 (V): 4.164 -0.144 ----- 0.038 -1.651 0.349 RESID 25 (R): 1.698 -0.212 ----- -0.227 -0.100 0.503 RESID 26 (L): -0.792 0.375 ----- -1.460 -0.147 -0.114 RESID 27 (Q): 4.985 -0.095 ----- -0.172 1.228 0.672 RESID 28 (V): 2.418 0.176 ----- -0.460 -0.092 0.023 RESID 29 (E): -0.276 0.017 ----- -0.845 -0.231 0.544 RESID 30 (G): -4.458 ----- ----- -0.688 ----- -0.190 RESID 31 (L): -1.899 -0.168 ----- -1.185 -0.888 0.235 RESID 32 (S): -3.051 -0.081 ----- -0.770 -1.502 -0.609 RESID 33 (G): -2.274 ----- ----- -0.610 ----- 0.192 RESID 34 (Q): ----- -0.633 ----- 1.058 0.051 ----- RESID 35 (L): -3.354 -0.171 ----- 1.231 1.070 -0.985 RESID 36 (E): -2.447 -0.618 ----- -0.135 -0.396 -1.213 RESID 37 (K): -1.924 -0.266 ----- 0.683 0.531 -0.071 RESID 38 (N): -1.591 -0.150 ----- -0.236 -0.474 -0.030 RESID 39 (V): -2.469 -0.182 ----- 0.847 -0.072 -0.841 RESID 40 (R): -1.297 -0.196 ----- 0.920 -0.287 0.909 RESID 41 (A): -2.138 -0.001 ----- 0.079 -0.716 -0.171 RESID 42 (Q): -2.428 -0.056 ----- -1.589 -0.060 -0.134 RESID 43 (L): -2.681 0.004 ----- -1.721 0.135 -0.506 RESID 44 (S): 0.793 -0.185 ----- 0.484 -0.061 -0.155 RESID 45 (T): -9.289 0.017 ----- -2.122 -0.010 -0.229 RESID 46 (I): 0.191 0.178 ----- -1.296 -0.437 -0.022 RESID 47 (E): 2.403 0.075 ----- -0.645 0.792 0.061 RESID 48 (S): -0.696 -0.146 ----- -1.594 1.671 0.027 RESID 49 (D): -2.015 0.142 ----- -0.495 2.515 -0.375 RESID 50 (E): 3.587 -0.012 ----- -0.723 -0.168 0.205 RESID 51 (V): -0.706 -0.557 ----- -0.761 0.322 0.541 RESID 52 (T): 0.415 -0.242 ----- -1.236 1.262 0.012 RESID 53 (P): ----- 0.136 ----- -0.507 -3.550 ----- RESID 54 (D): -0.666 -0.294 ----- 0.642 -1.506 0.511 RESID 55 (R): ----- -0.346 ----- 0.539 -0.448 ----- RESID 56 (R): 0.570 -0.213 ----- 0.310 0.031 -0.408 RESID 57 (F): -1.968 -0.141 ----- 1.206 0.956 -0.178 RESID 58 (R): -4.724 -0.754 ----- 0.728 -0.065 -0.476 RESID 59 (A): -3.907 0.061 ----- -0.415 -0.467 -0.029 RESID 60 (R): -1.422 0.046 ----- -0.038 0.130 -0.472 RESID 61 (V): -0.629 -0.403 ----- -0.348 -0.040 -0.101 RESID 62 (D): -0.902 -0.640 ----- 0.412 2.362 0.081 RESID 63 (D): -5.290 -0.325 ----- 0.565 -0.069 -0.294 RESID 64 (A): -3.675 0.036 ----- -0.234 0.367 -0.281 RESID 65 (I): -3.139 -0.162 ----- -0.550 -0.076 -0.118 RESID 66 (R): -3.506 -0.266 ----- 0.746 -0.432 0.614 RESID 67 (E): 0.335 -0.234 ----- -0.248 -0.186 0.130 RESID 68 (G): -2.558 ----- ----- 0.274 ----- -0.254 RESID 69 (L): -3.778 -0.257 ----- 0.361 -1.384 -0.570 RESID 70 (K): 1.503 -0.866 ----- 1.336 -0.776 0.014 RESID 71 (A): -2.109 -0.250 ----- 1.372 -0.523 -0.366 RESID 72 (L): -0.763 -0.270 ----- 0.634 1.764 -0.227 RESID 73 (G): -1.708 ----- ----- 0.250 ----- -0.194 RESID 74 (Y): 0.215 -0.514 ----- 1.649 -3.402 -0.273 RESID 75 (Y): 0.740 -0.472 ----- -1.576 -2.044 -0.160 RESID 76 (Q): 6.745 0.122 ----- -0.273 1.074 1.462 RESID 77 (P): ----- 0.364 ----- 0.439 2.438 ----- RESID 78 (T): -8.017 0.198 ----- -1.418 2.242 0.365 RESID 79 (I): -4.499 -0.263 ----- 0.770 1.253 0.419 RESID 80 (E): 0.448 0.151 ----- -0.412 0.505 0.350 RESID 81 (F): 3.424 0.115 ----- 0.561 -1.189 0.547 RESID 82 (D): -2.431 -0.190 ----- -0.044 0.634 0.569 RESID 83 (L): 0.450 0.285 ----- -1.644 -0.647 -0.223 RESID 84 (R): 2.514 -0.384 ----- -0.003 -2.859 -0.489 RESID 85 (P): ----- 0.214 ----- -3.933 -0.027 ----- RESID 86 (P): ----- -0.302 ----- 1.553 -0.502 ----- RESID 87 (P): ----- 0.184 ----- -1.016 0.197 ----- RESID 88 (K): 1.708 -0.467 ----- 0.973 -0.440 0.371 RESID 89 (K): -6.296 -0.253 ----- -0.617 0.857 -0.774 RESID 90 (G): 1.489 ----- ----- -1.643 ----- 0.889 RESID 91 (R): -1.999 -0.371 ----- -0.620 -0.758 0.259 RESID 92 (Q): 4.248 -0.587 ----- 0.272 -4.032 0.688 RESID 93 (V): 8.700 -0.152 ----- 2.636 -1.228 0.233 RESID 94 (L): 1.006 -0.133 ----- -0.351 -0.207 -0.044 RESID 95 (I): -0.294 0.608 ----- -2.071 0.559 0.441 RESID 96 (A): 0.707 -0.816 ----- -1.104 -1.561 0.226 RESID 97 (K): -1.398 -0.822 ----- 0.699 -3.174 0.801 RESID 98 (V): 2.836 -0.075 ----- 1.502 -1.079 -0.267 RESID 99 (T): -0.050 -0.257 ----- -1.665 -0.029 0.764 RESID 100 (P): ----- -1.112 ----- 1.730 -1.094 ----- RESID 101 (G): -6.893 ----- ----- -0.575 ----- -0.286 RESID 102 (V): -5.593 -0.699 ----- 0.650 -0.862 0.140 RESID 103 (L): 4.285 -1.199 ----- 0.211 -1.943 -0.110 RESID 104 (E): 1.426 -0.079 ----- -0.792 1.161 0.103 RESID 105 (H): -0.717 ----- ----- 1.753 0.184 0.217 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 74 Average Difference: 0.820 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 88 Average Difference: 0.164 +/- 0.373 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: 1.100 ppm Count: 83 Average Difference: 0.151 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 77 Average Difference: 0.216 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 74 Average Difference: -0.030 +/- 0.467 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 4.999 0.068 RESID 23 (N): CA 52.614 52.614 53.846 -1.232 RESID 23 (N): CB 38.870 38.870 39.529 -0.659 RESID 24 (V): N 118.307 118.307 116.492 1.815 RESID 24 (V): HA 4.899 4.899 5.189 -0.290 RESID 24 (V): CA 60.235 60.235 60.431 -0.195 RESID 24 (V): CB 34.772 34.772 35.606 -0.834 RESID 24 (V): H 8.277 8.277 7.869 0.408 RESID 25 (R): N 124.399 124.399 122.612 1.787 RESID 25 (R): HA 4.520 4.520 4.680 -0.160 RESID 25 (R): CA 54.274 54.274 55.416 -1.142 RESID 25 (R): CB 32.880 32.880 33.604 -0.724 RESID 25 (R): H 8.950 8.950 8.326 0.624 RESID 26 (L): N 124.758 124.758 126.236 -1.478 RESID 26 (L): HA 5.019 5.019 4.888 0.131 RESID 26 (L): CA 53.691 53.691 54.626 -0.934 RESID 26 (L): CB 43.020 43.020 42.425 0.596 RESID 26 (L): H 8.709 8.709 8.820 -0.111 RESID 27 (Q): N 126.150 126.150 123.873 2.277 RESID 27 (Q): HA 4.572 4.572 4.527 0.045 RESID 27 (Q): CA 54.274 54.274 55.206 -0.932 RESID 27 (Q): CB 31.457 31.457 30.513 0.944 RESID 27 (Q): H 8.898 8.898 8.119 0.779 RESID 28 (V): N 123.821 123.821 117.941 5.880 RESID 28 (V): HA 4.757 4.757 4.747 0.010 RESID 28 (V): CA 61.077 61.077 60.292 0.785 RESID 28 (V): CB 32.758 32.758 33.227 -0.469 RESID 28 (V): H 8.598 8.598 8.315 0.283 RESID 29 (E): N 126.682 126.682 125.376 1.306 RESID 29 (E): HA 4.675 4.675 4.576 0.099 RESID 29 (E): CA 54.792 54.792 55.765 -0.973 RESID 29 (E): CB 33.113 33.113 33.335 -0.222 RESID 29 (E): H 9.063 9.063 8.493 0.570 RESID 30 (G): N 106.575 106.575 111.956 -5.381 RESID 30 (G): CA 44.490 44.490 45.580 -1.090 RESID 30 (G): H 8.558 8.558 8.677 -0.119 RESID 31 (L): N 115.112 115.112 118.170 -3.058 RESID 31 (L): HA 4.650 4.650 4.748 -0.098 RESID 31 (L): CA 52.459 52.459 53.563 -1.104 RESID 31 (L): CB 44.360 44.360 45.131 -0.771 RESID 31 (L): H 7.922 7.922 7.566 0.356 RESID 32 (S): N 111.976 111.976 115.354 -3.378 RESID 32 (S): HA 4.656 4.656 4.686 -0.030 RESID 32 (S): CA 56.950 56.950 57.830 -0.880 RESID 32 (S): CB 65.743 65.743 66.996 -1.253 RESID 32 (S): H 7.972 7.972 8.581 -0.609 RESID 33 (G): N 107.294 107.294 109.282 -1.988 RESID 33 (G): CA 46.663 46.663 46.924 -0.261 RESID 33 (G): H 8.850 8.850 8.663 0.187 RESID 34 (Q): HA 3.815 3.815 4.366 -0.551 RESID 34 (Q): CA 57.917 57.917 57.768 0.149 RESID 34 (Q): CB 28.544 28.544 28.980 -0.436 RESID 35 (L): N 117.563 117.563 121.500 -3.937 RESID 35 (L): HA 3.751 3.751 3.871 -0.120 RESID 35 (L): CA 59.717 59.717 58.751 0.966 RESID 35 (L): CB 42.027 42.027 40.882 1.145 RESID 35 (L): H 7.712 7.712 8.688 -0.976 RESID 36 (E): N 116.196 116.196 118.897 -2.701 RESID 36 (E): HA 3.388 3.388 3.975 -0.587 RESID 36 (E): CA 59.263 59.263 59.760 -0.497 RESID 36 (E): CB 28.614 28.614 29.082 -0.468 RESID 36 (E): H 6.729 6.729 7.813 -1.084 RESID 37 (K): N 116.536 116.536 119.098 -2.562 RESID 37 (K): HA 3.734 3.734 3.993 -0.259 RESID 37 (K): CA 60.010 60.010 59.377 0.632 RESID 37 (K): CB 32.521 32.521 32.064 0.457 RESID 37 (K): H 7.593 7.593 7.688 -0.095 RESID 38 (N): N 117.400 117.400 118.113 -0.713 RESID 38 (N): HA 4.299 4.299 4.429 -0.130 RESID 38 (N): CA 56.312 56.312 56.347 -0.035 RESID 38 (N): CB 38.312 38.312 38.403 -0.091 RESID 38 (N): H 8.376 8.376 8.258 0.118 RESID 39 (V): N 117.957 117.957 119.541 -1.584 RESID 39 (V): HA 3.431 3.431 3.621 -0.190 RESID 39 (V): CA 67.475 67.475 66.312 1.163 RESID 39 (V): CB 31.404 31.404 31.176 0.228 RESID 39 (V): H 7.836 7.836 8.604 -0.768 RESID 40 (R): N 118.278 118.278 120.408 -2.130 RESID 40 (R): HA 3.725 3.725 3.898 -0.173 RESID 40 (R): CA 60.149 60.149 59.154 0.995 RESID 40 (R): CB 29.242 29.242 29.445 -0.203 RESID 40 (R): H 8.620 8.620 8.012 0.608 RESID 41 (A): N 118.911 118.911 120.660 -1.749 RESID 41 (A): HA 4.076 4.076 4.026 0.050 RESID 41 (A): CA 55.126 55.126 55.062 0.064 RESID 41 (A): CB 17.590 17.590 18.161 -0.571 RESID 41 (A): H 7.735 7.735 7.810 -0.075 RESID 42 (Q): N 115.896 115.896 118.720 -2.824 RESID 42 (Q): HA 3.967 3.967 4.081 -0.114 RESID 42 (Q): CA 57.496 57.496 59.096 -1.600 RESID 42 (Q): CB 28.474 28.474 28.592 -0.118 RESID 42 (Q): H 7.494 7.494 7.702 -0.208 RESID 43 (L): N 116.448 116.448 119.891 -3.443 RESID 43 (L): HA 3.941 3.941 4.063 -0.122 RESID 43 (L): CA 56.447 56.447 57.999 -1.552 RESID 43 (L): CB 41.312 41.312 41.317 -0.005 RESID 43 (L): H 8.134 8.134 8.714 -0.580 RESID 44 (S): N 113.000 113.000 111.823 1.177 RESID 44 (S): HA 4.166 4.166 4.428 -0.262 RESID 44 (S): CA 61.545 61.545 60.239 1.306 RESID 44 (S): CB 63.219 63.219 63.645 -0.426 RESID 44 (S): H 7.691 7.691 7.783 -0.092 RESID 45 (T): N 108.296 108.296 114.134 -5.838 RESID 45 (T): HA 4.240 4.240 4.251 -0.011 RESID 45 (T): CA 62.382 62.382 63.010 -0.628 RESID 45 (T): CB 69.219 69.219 69.167 0.052 RESID 45 (T): H 7.271 7.271 7.281 -0.010 RESID 46 (I): N 120.851 120.851 122.538 -1.687 RESID 46 (I): HA 3.933 3.933 3.754 0.179 RESID 46 (I): CA 61.202 61.202 60.695 0.507 RESID 46 (I): CB 37.915 37.915 37.599 0.316 RESID 46 (I): H 7.346 7.346 7.929 -0.583 RESID 47 (E): N 124.953 124.953 122.297 2.656 RESID 47 (E): HA 4.148 4.148 4.150 -0.002 RESID 47 (E): CA 57.568 57.568 58.341 -0.773 RESID 47 (E): CB 29.660 29.660 28.904 0.756 RESID 47 (E): H 8.585 8.585 8.444 0.141 RESID 48 (S): N 113.509 113.509 113.791 -0.282 RESID 48 (S): HA 4.459 4.459 4.523 -0.064 RESID 48 (S): CA 58.335 58.335 60.187 -1.852 RESID 48 (S): CB 64.392 64.392 62.649 1.743 RESID 48 (S): H 8.270 8.270 8.410 -0.140 RESID 49 (D): N 120.262 120.262 119.676 0.586 RESID 49 (D): HA 4.788 4.788 4.540 0.248 RESID 49 (D): CA 54.149 54.149 53.580 0.569 RESID 49 (D): CB 41.691 41.691 39.064 2.627 RESID 49 (D): H 7.839 7.839 7.971 -0.132 RESID 50 (E): N 118.642 118.642 117.977 0.665 RESID 50 (E): HA 3.978 3.978 4.137 -0.159 RESID 50 (E): CA 56.307 56.307 57.047 -0.740 RESID 50 (E): CB 28.404 28.404 29.130 -0.726 RESID 50 (E): H 8.280 8.280 8.029 0.251 RESID 51 (V): N 114.289 114.289 117.400 -3.111 RESID 51 (V): HA 4.112 4.112 4.482 -0.370 RESID 51 (V): CA 60.289 60.289 60.426 -0.137 RESID 51 (V): CB 33.986 33.986 34.647 -0.661 RESID 51 (V): H 8.089 8.089 7.937 0.152 RESID 52 (T): N 118.021 118.021 116.934 1.087 RESID 52 (T): HA 4.459 4.459 4.664 -0.205 RESID 52 (T): CA 59.034 59.034 59.155 -0.121 RESID 52 (T): CB 69.943 69.943 69.245 0.698 RESID 52 (T): H 8.187 8.187 8.273 -0.086 RESID 53 (P): HA 4.290 4.290 4.188 0.102 RESID 53 (P): CA 62.049 62.049 62.403 -0.354 RESID 53 (P): CB 28.420 28.420 31.987 -3.567 RESID 54 (D): N 122.987 122.987 123.024 -0.037 RESID 54 (D): HA 4.448 4.448 4.803 -0.355 RESID 54 (D): CA 53.160 53.160 52.584 0.576 RESID 54 (D): CB 41.971 41.971 44.154 -2.183 RESID 54 (D): H 8.472 8.472 8.110 0.362 RESID 55 (R): HA 3.715 3.715 4.076 -0.361 RESID 55 (R): CA 59.800 59.800 59.769 0.031 RESID 55 (R): CB 29.590 29.590 29.773 -0.183 RESID 56 (R): N 118.544 118.544 118.656 -0.112 RESID 56 (R): HA 3.976 3.976 4.243 -0.267 RESID 56 (R): CA 58.824 58.824 58.264 0.560 RESID 56 (R): CB 29.451 29.451 28.848 0.603 RESID 56 (R): H 7.692 7.692 8.465 -0.773 RESID 57 (F): N 120.808 120.808 122.291 -1.483 RESID 57 (F): HA 4.062 4.062 4.200 -0.138 RESID 57 (F): CA 61.824 61.824 60.707 1.117 RESID 57 (F): CB 39.846 39.846 39.006 0.840 RESID 57 (F): H 7.980 7.980 7.978 0.002 RESID 58 (R): N 114.717 114.717 119.422 -4.705 RESID 58 (R): HA 2.948 2.948 3.657 -0.709 RESID 58 (R): CA 60.079 60.079 59.401 0.678 RESID 58 (R): CB 29.521 29.521 29.627 -0.106 RESID 58 (R): H 8.245 8.245 8.748 -0.503 RESID 59 (A): N 118.286 118.286 121.894 -3.608 RESID 59 (A): HA 4.019 4.019 3.988 0.031 RESID 59 (A): CA 54.908 54.908 55.278 -0.370 RESID 59 (A): CB 17.844 17.844 18.353 -0.509 RESID 59 (A): H 7.677 7.677 7.806 -0.129 RESID 60 (R): N 116.909 116.909 119.063 -2.154 RESID 60 (R): HA 3.969 3.969 3.904 0.065 RESID 60 (R): CA 58.963 58.963 59.435 -0.472 RESID 60 (R): CB 29.869 29.869 29.830 0.039 RESID 60 (R): H 7.391 7.391 7.877 -0.486 RESID 61 (V): N 119.623 119.623 119.190 0.433 RESID 61 (V): HA 3.120 3.120 3.550 -0.430 RESID 61 (V): CA 66.638 66.638 66.540 0.098 RESID 61 (V): CB 31.125 31.125 30.775 0.350 RESID 61 (V): H 7.648 7.648 7.750 -0.102 RESID 62 (D): N 119.195 119.195 120.974 -1.779 RESID 62 (D): HA 3.990 3.990 4.641 -0.651 RESID 62 (D): CA 58.475 58.475 57.976 0.499 RESID 62 (D): CB 43.056 43.056 40.851 2.205 RESID 62 (D): H 8.613 8.613 8.453 0.160 RESID 63 (D): N 114.273 114.273 120.087 -5.814 RESID 63 (D): HA 4.160 4.160 4.486 -0.326 RESID 63 (D): CA 57.707 57.707 57.407 0.300 RESID 63 (D): CB 41.242 41.242 41.112 0.130 RESID 63 (D): H 8.073 8.073 8.382 -0.309 RESID 64 (A): N 119.771 119.771 123.201 -3.430 RESID 64 (A): HA 4.049 4.049 3.992 0.057 RESID 64 (A): CA 55.056 55.056 55.172 -0.116 RESID 64 (A): CB 18.706 18.706 18.607 0.099 RESID 64 (A): H 7.623 7.623 8.227 -0.604 RESID 65 (I): N 116.385 116.385 119.744 -3.359 RESID 65 (I): HA 3.397 3.397 3.698 -0.301 RESID 65 (I): CA 65.801 65.801 63.656 2.145 RESID 65 (I): CB 37.753 37.753 36.920 0.833 RESID 65 (I): H 8.366 8.366 8.657 -0.291 RESID 66 (R): N 116.201 116.201 119.948 -3.747 RESID 66 (R): HA 3.630 3.630 3.973 -0.343 RESID 66 (R): CA 60.638 60.638 59.950 0.688 RESID 66 (R): CB 29.521 29.521 30.105 -0.584 RESID 66 (R): H 8.486 8.486 8.069 0.417 RESID 67 (E): N 119.373 119.373 120.078 -0.705 RESID 67 (E): HA 3.855 3.855 4.042 -0.187 RESID 67 (E): CA 59.382 59.382 59.307 0.075 RESID 67 (E): CB 29.242 29.242 29.116 0.126 RESID 67 (E): H 8.551 8.551 8.386 0.165 RESID 68 (G): N 104.742 104.742 107.897 -3.155 RESID 68 (G): CA 46.963 46.963 46.649 0.314 RESID 68 (G): H 8.013 8.013 8.296 -0.283 RESID 69 (L): N 117.268 117.268 122.957 -5.689 RESID 69 (L): HA 4.092 4.092 3.779 0.313 RESID 69 (L): CA 57.216 57.216 57.309 -0.093 RESID 69 (L): CB 40.852 40.852 41.791 -0.939 RESID 69 (L): H 7.885 7.885 8.873 -0.988 RESID 70 (K): N 121.607 121.607 119.077 2.530 RESID 70 (K): HA 3.296 3.296 4.205 -0.909 RESID 70 (K): CA 59.940 59.940 58.652 1.288 RESID 70 (K): CB 31.753 31.753 32.383 -0.630 RESID 70 (K): H 8.386 8.386 8.382 0.004 RESID 71 (A): N 117.804 117.804 120.384 -2.580 RESID 71 (A): HA 4.020 4.020 4.335 -0.315 RESID 71 (A): CA 54.289 54.289 53.251 1.038 RESID 71 (A): CB 18.427 18.427 19.151 -0.724 RESID 71 (A): H 6.983 6.983 7.521 -0.538 RESID 72 (L): N 113.601 113.601 117.080 -3.479 RESID 72 (L): HA 4.356 4.356 4.534 -0.178 RESID 72 (L): CA 53.870 53.870 53.686 0.184 RESID 72 (L): CB 43.126 43.126 42.004 1.122 RESID 72 (L): H 7.043 7.043 7.169 -0.126 RESID 73 (G): N 103.009 103.009 104.808 -1.799 RESID 73 (G): CA 44.800 44.800 44.713 0.087 RESID 73 (G): H 7.435 7.435 7.480 -0.045 RESID 74 (Y): N 119.206 119.206 119.463 -0.257 RESID 74 (Y): HA 4.522 4.522 5.024 -0.502 RESID 74 (Y): CA 57.498 57.498 55.035 2.463 RESID 74 (Y): CB 37.195 37.195 39.834 -2.639 RESID 74 (Y): H 7.369 7.369 7.835 -0.466 RESID 75 (Y): N 120.134 120.134 118.642 1.492 RESID 75 (Y): HA 4.170 4.170 4.655 -0.485 RESID 75 (Y): CA 58.265 58.265 60.248 -1.983 RESID 75 (Y): CB 38.939 38.939 40.430 -1.491 RESID 75 (Y): H 8.884 8.884 8.828 0.056 RESID 76 (Q): N 120.184 120.184 117.417 2.767 RESID 76 (Q): HA 4.856 4.856 4.766 0.090 RESID 76 (Q): CA 53.602 53.602 53.294 0.308 RESID 76 (Q): CB 29.782 29.782 28.812 0.970 RESID 76 (Q): H 9.792 9.792 8.259 1.533 RESID 77 (P): HA 4.598 4.598 4.255 0.343 RESID 77 (P): CA 63.707 63.707 63.380 0.327 RESID 77 (P): CB 33.777 33.777 32.075 1.702 RESID 78 (T): N 112.352 112.352 120.875 -8.523 RESID 78 (T): HA 4.390 4.390 4.284 0.106 RESID 78 (T): CA 61.963 61.963 63.654 -1.691 RESID 78 (T): CB 70.824 70.824 68.932 1.892 RESID 78 (T): H 8.423 8.423 8.088 0.335 RESID 79 (I): N 124.666 124.666 128.672 -4.006 RESID 79 (I): HA 4.324 4.324 4.655 -0.331 RESID 79 (I): CA 60.986 60.986 60.278 0.708 RESID 79 (I): CB 40.335 40.335 39.831 0.504 RESID 79 (I): H 8.584 8.584 8.051 0.533 RESID 80 (E): N 125.820 125.820 125.763 0.057 RESID 80 (E): HA 4.485 4.485 4.495 -0.010 RESID 80 (E): CA 53.999 53.999 53.658 0.341 RESID 80 (E): CB 33.089 33.089 34.021 -0.932 RESID 80 (E): H 8.375 8.375 8.430 -0.054 RESID 81 (F): N 120.215 120.215 116.447 3.768 RESID 81 (F): HA 5.522 5.522 5.177 0.345 RESID 81 (F): CA 57.359 57.359 57.014 0.345 RESID 81 (F): CB 42.149 42.149 43.077 -0.928 RESID 81 (F): H 8.916 8.916 8.374 0.542 RESID 82 (D): N 120.518 120.518 122.359 -1.841 RESID 82 (D): HA 4.641 4.641 4.889 -0.248 RESID 82 (D): CA 53.521 53.521 52.922 0.599 RESID 82 (D): CB 43.335 43.335 42.417 0.918 RESID 82 (D): H 9.110 9.110 8.467 0.643 RESID 83 (L): N 126.131 126.131 125.117 1.014 RESID 83 (L): HA 4.710 4.710 4.646 0.064 RESID 83 (L): CA 54.079 54.079 54.865 -0.786 RESID 83 (L): CB 42.092 42.092 43.758 -1.666 RESID 83 (L): H 8.399 8.399 8.524 -0.125 RESID 84 (R): N 127.832 127.832 123.937 3.895 RESID 84 (R): HA 4.404 4.404 4.801 -0.397 RESID 84 (R): CA 53.055 53.055 53.250 -0.195 RESID 84 (R): CB 27.379 27.379 29.061 -1.682 RESID 84 (R): H 8.719 8.719 9.060 -0.341 RESID 85 (P): HA 4.514 4.514 4.296 0.218 RESID 85 (P): CA 61.521 61.521 65.412 -3.891 RESID 85 (P): CB 30.243 30.243 30.402 -0.159 RESID 86 (P): HA 4.521 4.521 4.775 -0.254 RESID 86 (P): CA 61.448 61.448 59.984 1.464 RESID 86 (P): CB 30.316 30.316 30.998 -0.682 RESID 87 (P): HA 4.566 4.566 4.389 0.177 RESID 87 (P): CA 61.727 61.727 62.662 -0.935 RESID 87 (P): CB 32.661 32.661 32.405 0.256 RESID 88 (K): N 118.637 118.637 117.805 0.832 RESID 88 (K): HA 3.874 3.874 4.323 -0.449 RESID 88 (K): CA 58.684 58.684 57.883 0.801 RESID 88 (K): CB 32.102 32.102 32.587 -0.484 RESID 88 (K): H 8.559 8.559 8.308 0.251 RESID 89 (K): N 113.907 113.907 121.019 -7.112 RESID 89 (K): HA 4.316 4.316 4.476 -0.160 RESID 89 (K): CA 55.360 55.360 55.790 -0.430 RESID 89 (K): CB 34.875 34.875 33.552 1.323 RESID 89 (K): H 7.553 7.553 8.131 -0.578 RESID 90 (G): N 108.871 108.871 106.775 2.096 RESID 90 (G): CA 43.893 43.893 45.476 -1.583 RESID 90 (G): H 8.417 8.417 7.504 0.913 RESID 91 (R): N 117.000 117.000 119.194 -2.194 RESID 91 (R): HA 4.116 4.116 4.467 -0.351 RESID 91 (R): CA 56.242 56.242 56.962 -0.720 RESID 91 (R): CB 31.823 31.823 32.416 -0.593 RESID 91 (R): H 8.291 8.291 8.034 0.257 RESID 92 (Q): N 121.361 121.361 116.864 4.497 RESID 92 (Q): HA 4.261 4.261 4.729 -0.468 RESID 92 (Q): CA 55.196 55.196 55.231 -0.035 RESID 92 (Q): CB 29.242 29.242 33.301 -4.059 RESID 92 (Q): H 8.374 8.374 7.842 0.532 RESID 93 (V): N 126.074 126.074 123.289 2.785 RESID 93 (V): HA 4.390 4.390 4.374 0.016 RESID 93 (V): CA 62.312 62.312 59.901 2.411 RESID 93 (V): CB 33.710 33.710 36.109 -2.399 RESID 93 (V): H 8.786 8.786 8.371 0.415 RESID 94 (L): N 126.555 126.555 129.100 -2.545 RESID 94 (L): HA 4.848 4.848 5.046 -0.198 RESID 94 (L): CA 53.172 53.172 53.505 -0.333 RESID 94 (L): CB 44.312 44.312 44.385 -0.073 RESID 94 (L): H 8.490 8.490 8.140 0.350 RESID 95 (I): N 125.964 125.964 126.886 -0.922 RESID 95 (I): HA 4.693 4.693 4.131 0.562 RESID 95 (I): CA 60.010 60.010 61.941 -1.931 RESID 95 (I): CB 39.219 39.219 38.855 0.364 RESID 95 (I): H 8.854 8.854 8.327 0.527 RESID 96 (A): N 128.118 128.118 128.460 -0.342 RESID 96 (A): HA 4.485 4.485 5.069 -0.584 RESID 96 (A): CA 49.684 49.684 50.310 -0.626 RESID 96 (A): CB 20.032 20.032 21.165 -1.133 RESID 96 (A): H 8.740 8.740 8.393 0.347 RESID 97 (K): N 123.492 123.492 124.152 -0.660 RESID 97 (K): HA 4.382 4.382 5.090 -0.708 RESID 97 (K): CA 55.475 55.475 54.584 0.890 RESID 97 (K): CB 32.242 32.242 35.615 -3.373 RESID 97 (K): H 8.949 8.949 7.996 0.953 RESID 98 (V): N 126.648 126.648 121.027 5.621 RESID 98 (V): HA 4.416 4.416 4.933 -0.517 RESID 98 (V): CA 61.335 61.335 60.191 1.144 RESID 98 (V): CB 33.497 33.497 36.198 -2.701 RESID 98 (V): H 8.704 8.704 8.596 0.108 RESID 99 (T): N 122.549 122.549 121.816 0.733 RESID 99 (T): HA 4.540 4.540 4.810 -0.270 RESID 99 (T): CA 59.065 59.065 60.881 -1.816 RESID 99 (T): CB 69.827 69.827 69.366 0.461 RESID 99 (T): H 8.824 8.824 8.139 0.685 RESID 100 (P): HA 3.500 3.500 4.516 -1.016 RESID 100 (P): CA 65.382 65.382 62.917 2.465 RESID 100 (P): CB 31.544 31.544 32.489 -0.945 RESID 101 (G): N 100.098 100.098 106.756 -6.658 RESID 101 (G): CA 44.242 44.242 44.599 -0.357 RESID 101 (G): H 7.772 7.772 7.702 0.070 RESID 102 (V): N 116.731 116.731 122.920 -6.189 RESID 102 (V): HA 3.926 3.926 4.505 -0.579 RESID 102 (V): CA 62.173 62.173 61.685 0.488 RESID 102 (V): CB 33.149 33.149 33.706 -0.557 RESID 102 (V): H 8.178 8.178 7.897 0.281 RESID 103 (L): N 127.188 127.188 127.979 -0.791 RESID 103 (L): HA 3.639 3.639 5.111 -1.472 RESID 103 (L): CA 54.289 54.289 54.117 0.172 RESID 103 (L): CB 42.847 42.847 43.410 -0.563 RESID 103 (L): H 8.235 8.235 8.447 -0.212 RESID 104 (E): N 124.772 124.772 126.687 -1.915 RESID 104 (E): HA 4.117 4.117 4.535 -0.418 RESID 104 (E): CA 56.242 56.242 55.203 1.039 RESID 104 (E): CB 30.707 30.707 31.230 -0.523 RESID 104 (E): H 8.555 8.555 8.568 -0.013 RESID 105 (H): N 119.321 119.321 121.996 -2.675 RESID 105 (H): CA 56.866 56.866 55.681 1.185 RESID 105 (H): CB 30.852 30.852 30.441 0.411 RESID 105 (H): H 8.321 8.321 8.282 0.039 N HA C CA CB H RESID 24 (V): 1.815 -0.290 ----- -0.195 -0.834 0.408 RESID 25 (R): 1.787 -0.160 ----- -1.142 -0.724 0.624 RESID 26 (L): -1.478 0.131 ----- -0.934 0.596 -0.111 RESID 27 (Q): 2.277 0.045 ----- -0.932 0.944 0.779 RESID 28 (V): 5.880 0.010 ----- 0.785 -0.469 0.283 RESID 29 (E): 1.306 0.099 ----- -0.973 -0.222 0.570 RESID 30 (G): -5.381 ----- ----- -1.090 ----- -0.119 RESID 31 (L): -3.058 -0.098 ----- -1.104 -0.771 0.356 RESID 32 (S): -3.378 -0.030 ----- -0.880 -1.253 -0.609 RESID 33 (G): -1.988 ----- ----- -0.261 ----- 0.187 RESID 34 (Q): ----- -0.551 ----- 0.149 -0.436 ----- RESID 35 (L): -3.937 -0.120 ----- 0.966 1.145 -0.976 RESID 36 (E): -2.701 -0.587 ----- -0.497 -0.468 -1.084 RESID 37 (K): -2.562 -0.259 ----- 0.632 0.457 -0.095 RESID 38 (N): -0.713 -0.130 ----- -0.035 -0.091 0.118 RESID 39 (V): -1.584 -0.190 ----- 1.163 0.228 -0.768 RESID 40 (R): -2.130 -0.173 ----- 0.995 -0.203 0.608 RESID 41 (A): -1.749 0.050 ----- 0.064 -0.571 -0.075 RESID 42 (Q): -2.824 -0.114 ----- -1.600 -0.118 -0.208 RESID 43 (L): -3.443 -0.122 ----- -1.552 -0.005 -0.580 RESID 44 (S): 1.177 -0.262 ----- 1.306 -0.426 -0.092 RESID 45 (T): -5.838 -0.011 ----- -0.628 0.052 -0.010 RESID 46 (I): -1.687 0.179 ----- 0.507 0.316 -0.583 RESID 47 (E): 2.656 -0.002 ----- -0.773 0.756 0.141 RESID 48 (S): -0.282 -0.064 ----- -1.852 1.743 -0.140 RESID 49 (D): 0.586 0.248 ----- 0.569 2.627 -0.132 RESID 50 (E): 0.665 -0.159 ----- -0.740 -0.726 0.251 RESID 51 (V): -3.111 -0.370 ----- -0.137 -0.661 0.152 RESID 52 (T): 1.087 -0.205 ----- -0.121 0.698 -0.086 RESID 53 (P): ----- 0.102 ----- -0.354 -3.567 ----- RESID 54 (D): -0.037 -0.355 ----- 0.576 -2.183 0.362 RESID 55 (R): ----- -0.361 ----- 0.031 -0.183 ----- RESID 56 (R): -0.112 -0.267 ----- 0.560 0.603 -0.773 RESID 57 (F): -1.483 -0.138 ----- 1.117 0.840 0.002 RESID 58 (R): -4.705 -0.709 ----- 0.678 -0.106 -0.503 RESID 59 (A): -3.608 0.031 ----- -0.370 -0.509 -0.129 RESID 60 (R): -2.154 0.065 ----- -0.472 0.039 -0.486 RESID 61 (V): 0.433 -0.430 ----- 0.098 0.350 -0.102 RESID 62 (D): -1.779 -0.651 ----- 0.499 2.205 0.160 RESID 63 (D): -5.814 -0.326 ----- 0.300 0.130 -0.309 RESID 64 (A): -3.430 0.057 ----- -0.116 0.099 -0.604 RESID 65 (I): -3.359 -0.301 ----- 2.145 0.833 -0.291 RESID 66 (R): -3.747 -0.343 ----- 0.688 -0.584 0.417 RESID 67 (E): -0.705 -0.187 ----- 0.075 0.126 0.165 RESID 68 (G): -3.155 ----- ----- 0.314 ----- -0.283 RESID 69 (L): -5.689 0.313 ----- -0.093 -0.939 -0.988 RESID 70 (K): 2.530 -0.909 ----- 1.288 -0.630 0.004 RESID 71 (A): -2.580 -0.315 ----- 1.038 -0.724 -0.538 RESID 72 (L): -3.479 -0.178 ----- 0.184 1.122 -0.126 RESID 73 (G): -1.799 ----- ----- 0.087 ----- -0.045 RESID 74 (Y): -0.257 -0.502 ----- 2.463 -2.639 -0.466 RESID 75 (Y): 1.492 -0.485 ----- -1.983 -1.491 0.056 RESID 76 (Q): 2.767 0.090 ----- 0.308 0.970 1.533 RESID 77 (P): ----- 0.343 ----- 0.327 1.702 ----- RESID 78 (T): -8.523 0.106 ----- -1.691 1.892 0.335 RESID 79 (I): -4.006 -0.331 ----- 0.708 0.504 0.533 RESID 80 (E): 0.057 -0.010 ----- 0.341 -0.932 -0.054 RESID 81 (F): 3.768 0.345 ----- 0.345 -0.928 0.542 RESID 82 (D): -1.841 -0.248 ----- 0.599 0.918 0.643 RESID 83 (L): 1.014 0.064 ----- -0.786 -1.666 -0.125 RESID 84 (R): 3.895 -0.397 ----- -0.195 -1.682 -0.341 RESID 85 (P): ----- 0.218 ----- -3.891 -0.159 ----- RESID 86 (P): ----- -0.254 ----- 1.464 -0.682 ----- RESID 87 (P): ----- 0.177 ----- -0.935 0.256 ----- RESID 88 (K): 0.832 -0.449 ----- 0.801 -0.484 0.251 RESID 89 (K): -7.112 -0.160 ----- -0.430 1.323 -0.578 RESID 90 (G): 2.096 ----- ----- -1.583 ----- 0.913 RESID 91 (R): -2.194 -0.351 ----- -0.720 -0.593 0.257 RESID 92 (Q): 4.497 -0.468 ----- -0.035 -4.059 0.532 RESID 93 (V): 2.785 0.016 ----- 2.411 -2.399 0.415 RESID 94 (L): -2.545 -0.198 ----- -0.333 -0.073 0.350 RESID 95 (I): -0.922 0.562 ----- -1.931 0.364 0.527 RESID 96 (A): -0.342 -0.584 ----- -0.626 -1.133 0.347 RESID 97 (K): -0.660 -0.708 ----- 0.890 -3.373 0.953 RESID 98 (V): 5.621 -0.517 ----- 1.144 -2.701 0.108 RESID 99 (T): 0.733 -0.270 ----- -1.816 0.461 0.685 RESID 100 (P): ----- -1.016 ----- 2.465 -0.945 ----- RESID 101 (G): -6.658 ----- ----- -0.357 ----- 0.070 RESID 102 (V): -6.189 -0.579 ----- 0.488 -0.557 0.281 RESID 103 (L): -0.791 -1.472 ----- 0.172 -0.563 -0.212 RESID 104 (E): -1.915 -0.418 ----- 1.039 -0.523 -0.013 RESID 105 (H): -2.675 ----- ----- 1.185 0.411 0.039 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 74 Average Difference: 1.221 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 88 Average Difference: 0.178 +/- 0.355 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: 1.087 ppm Count: 83 Average Difference: 0.017 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 77 Average Difference: 0.272 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 74 Average Difference: -0.031 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 5.077 -0.010 RESID 23 (N): CA 52.614 52.614 53.639 -1.025 RESID 23 (N): CB 38.870 38.870 40.007 -1.137 RESID 24 (V): N 118.307 118.307 117.901 0.406 RESID 24 (V): HA 4.899 4.899 4.688 0.211 RESID 24 (V): CA 60.235 60.235 60.702 -0.467 RESID 24 (V): CB 34.772 34.772 35.056 -0.284 RESID 24 (V): H 8.277 8.277 7.877 0.400 RESID 25 (R): N 124.399 124.399 122.355 2.044 RESID 25 (R): HA 4.520 4.520 4.727 -0.207 RESID 25 (R): CA 54.274 54.274 54.799 -0.525 RESID 25 (R): CB 32.880 32.880 32.180 0.700 RESID 25 (R): H 8.950 8.950 8.579 0.371 RESID 26 (L): N 124.758 124.758 126.261 -1.503 RESID 26 (L): HA 5.019 5.019 4.837 0.182 RESID 26 (L): CA 53.691 53.691 53.671 0.020 RESID 26 (L): CB 43.020 43.020 41.684 1.336 RESID 26 (L): H 8.709 8.709 8.676 0.033 RESID 27 (Q): N 126.150 126.150 126.340 -0.190 RESID 27 (Q): HA 4.572 4.572 4.444 0.128 RESID 27 (Q): CA 54.274 54.274 55.007 -0.733 RESID 27 (Q): CB 31.457 31.457 29.275 2.182 RESID 27 (Q): H 8.898 8.898 8.377 0.521 RESID 28 (V): N 123.821 123.821 122.142 1.679 RESID 28 (V): HA 4.757 4.757 4.544 0.213 RESID 28 (V): CA 61.077 61.077 61.491 -0.414 RESID 28 (V): CB 32.758 32.758 32.331 0.427 RESID 28 (V): H 8.598 8.598 8.410 0.188 RESID 29 (E): N 126.682 126.682 126.243 0.439 RESID 29 (E): HA 4.675 4.675 4.628 0.047 RESID 29 (E): CA 54.792 54.792 56.181 -1.389 RESID 29 (E): CB 33.113 33.113 33.381 -0.268 RESID 29 (E): H 9.063 9.063 8.474 0.589 RESID 30 (G): N 106.575 106.575 111.796 -5.221 RESID 30 (G): CA 44.490 44.490 45.039 -0.549 RESID 30 (G): H 8.558 8.558 8.661 -0.103 RESID 31 (L): N 115.112 115.112 118.885 -3.773 RESID 31 (L): HA 4.650 4.650 4.605 0.045 RESID 31 (L): CA 52.459 52.459 53.303 -0.844 RESID 31 (L): CB 44.360 44.360 45.712 -1.351 RESID 31 (L): H 7.922 7.922 7.524 0.398 RESID 32 (S): N 111.976 111.976 116.554 -4.578 RESID 32 (S): HA 4.656 4.656 4.681 -0.025 RESID 32 (S): CA 56.950 56.950 57.688 -0.738 RESID 32 (S): CB 65.743 65.743 65.449 0.294 RESID 32 (S): H 7.972 7.972 8.352 -0.380 RESID 33 (G): N 107.294 107.294 113.184 -5.890 RESID 33 (G): CA 46.663 46.663 45.646 1.017 RESID 33 (G): H 8.850 8.850 8.506 0.344 RESID 34 (Q): HA 3.815 3.815 4.025 -0.210 RESID 34 (Q): CA 57.917 57.917 58.909 -0.992 RESID 34 (Q): CB 28.544 28.544 28.374 0.170 RESID 35 (L): N 117.563 117.563 118.375 -0.812 RESID 35 (L): HA 3.751 3.751 3.838 -0.087 RESID 35 (L): CA 59.717 59.717 58.297 1.420 RESID 35 (L): CB 42.027 42.027 40.513 1.514 RESID 35 (L): H 7.712 7.712 7.562 0.150 RESID 36 (E): N 116.196 116.196 119.315 -3.119 RESID 36 (E): HA 3.388 3.388 3.969 -0.581 RESID 36 (E): CA 59.263 59.263 59.231 0.032 RESID 36 (E): CB 28.614 28.614 28.787 -0.173 RESID 36 (E): H 6.729 6.729 7.937 -1.208 RESID 37 (K): N 116.536 116.536 118.729 -2.193 RESID 37 (K): HA 3.734 3.734 3.918 -0.184 RESID 37 (K): CA 60.010 60.010 59.410 0.600 RESID 37 (K): CB 32.521 32.521 31.920 0.601 RESID 37 (K): H 7.593 7.593 7.895 -0.302 RESID 38 (N): N 117.400 117.400 118.497 -1.097 RESID 38 (N): HA 4.299 4.299 4.379 -0.080 RESID 38 (N): CA 56.312 56.312 56.353 -0.041 RESID 38 (N): CB 38.312 38.312 38.791 -0.479 RESID 38 (N): H 8.376 8.376 8.332 0.044 RESID 39 (V): N 117.957 117.957 118.989 -1.032 RESID 39 (V): HA 3.431 3.431 3.646 -0.215 RESID 39 (V): CA 67.475 67.475 66.310 1.165 RESID 39 (V): CB 31.404 31.404 31.022 0.382 RESID 39 (V): H 7.836 7.836 8.089 -0.253 RESID 40 (R): N 118.278 118.278 120.563 -2.285 RESID 40 (R): HA 3.725 3.725 3.877 -0.152 RESID 40 (R): CA 60.149 60.149 59.666 0.483 RESID 40 (R): CB 29.242 29.242 29.761 -0.519 RESID 40 (R): H 8.620 8.620 7.776 0.844 RESID 41 (A): N 118.911 118.911 120.514 -1.603 RESID 41 (A): HA 4.076 4.076 4.030 0.046 RESID 41 (A): CA 55.126 55.126 55.039 0.087 RESID 41 (A): CB 17.590 17.590 18.122 -0.531 RESID 41 (A): H 7.735 7.735 7.723 0.012 RESID 42 (Q): N 115.896 115.896 118.101 -2.205 RESID 42 (Q): HA 3.967 3.967 4.007 -0.040 RESID 42 (Q): CA 57.496 57.496 59.061 -1.565 RESID 42 (Q): CB 28.474 28.474 28.517 -0.043 RESID 42 (Q): H 7.494 7.494 7.643 -0.149 RESID 43 (L): N 116.448 116.448 119.474 -3.026 RESID 43 (L): HA 3.941 3.941 3.927 0.014 RESID 43 (L): CA 56.447 56.447 58.008 -1.561 RESID 43 (L): CB 41.312 41.312 41.630 -0.318 RESID 43 (L): H 8.134 8.134 8.484 -0.350 RESID 44 (S): N 113.000 113.000 111.206 1.794 RESID 44 (S): HA 4.166 4.166 4.417 -0.251 RESID 44 (S): CA 61.545 61.545 60.622 0.923 RESID 44 (S): CB 63.219 63.219 63.416 -0.197 RESID 44 (S): H 7.691 7.691 7.699 -0.008 RESID 45 (T): N 108.296 108.296 116.113 -7.817 RESID 45 (T): HA 4.240 4.240 4.282 -0.042 RESID 45 (T): CA 62.382 62.382 62.812 -0.430 RESID 45 (T): CB 69.219 69.219 69.321 -0.102 RESID 45 (T): H 7.271 7.271 7.473 -0.202 RESID 46 (I): N 120.851 120.851 120.762 0.089 RESID 46 (I): HA 3.933 3.933 3.692 0.241 RESID 46 (I): CA 61.202 61.202 62.315 -1.113 RESID 46 (I): CB 37.915 37.915 38.318 -0.403 RESID 46 (I): H 7.346 7.346 7.388 -0.042 RESID 47 (E): N 124.953 124.953 122.650 2.303 RESID 47 (E): HA 4.148 4.148 4.036 0.112 RESID 47 (E): CA 57.568 57.568 58.223 -0.655 RESID 47 (E): CB 29.660 29.660 28.831 0.829 RESID 47 (E): H 8.585 8.585 8.500 0.085 RESID 48 (S): N 113.509 113.509 113.447 0.062 RESID 48 (S): HA 4.459 4.459 4.658 -0.199 RESID 48 (S): CA 58.335 58.335 59.684 -1.349 RESID 48 (S): CB 64.392 64.392 62.765 1.627 RESID 48 (S): H 8.270 8.270 8.132 0.138 RESID 49 (D): N 120.262 120.262 123.228 -2.966 RESID 49 (D): HA 4.788 4.788 4.674 0.114 RESID 49 (D): CA 54.149 54.149 54.539 -0.390 RESID 49 (D): CB 41.691 41.691 39.482 2.209 RESID 49 (D): H 7.839 7.839 8.136 -0.297 RESID 50 (E): N 118.642 118.642 117.902 0.740 RESID 50 (E): HA 3.978 3.978 4.091 -0.113 RESID 50 (E): CA 56.307 56.307 57.112 -0.805 RESID 50 (E): CB 28.404 28.404 28.992 -0.588 RESID 50 (E): H 8.280 8.280 7.981 0.299 RESID 51 (V): N 114.289 114.289 116.917 -2.628 RESID 51 (V): HA 4.112 4.112 4.489 -0.377 RESID 51 (V): CA 60.289 60.289 60.422 -0.133 RESID 51 (V): CB 33.986 33.986 34.557 -0.571 RESID 51 (V): H 8.089 8.089 7.928 0.161 RESID 52 (T): N 118.021 118.021 117.343 0.678 RESID 52 (T): HA 4.459 4.459 4.636 -0.177 RESID 52 (T): CA 59.034 59.034 59.115 -0.081 RESID 52 (T): CB 69.943 69.943 69.115 0.828 RESID 52 (T): H 8.187 8.187 8.331 -0.144 RESID 53 (P): HA 4.290 4.290 4.093 0.197 RESID 53 (P): CA 62.049 62.049 63.085 -1.036 RESID 53 (P): CB 28.420 28.420 31.817 -3.397 RESID 54 (D): N 122.987 122.987 122.885 0.102 RESID 54 (D): HA 4.448 4.448 4.738 -0.290 RESID 54 (D): CA 53.160 53.160 52.265 0.895 RESID 54 (D): CB 41.971 41.971 42.909 -0.938 RESID 54 (D): H 8.472 8.472 7.911 0.561 RESID 55 (R): HA 3.715 3.715 4.076 -0.361 RESID 55 (R): CA 59.800 59.800 59.626 0.174 RESID 55 (R): CB 29.590 29.590 30.141 -0.551 RESID 56 (R): N 118.544 118.544 117.899 0.645 RESID 56 (R): HA 3.976 3.976 4.214 -0.238 RESID 56 (R): CA 58.824 58.824 58.590 0.235 RESID 56 (R): CB 29.451 29.451 28.891 0.560 RESID 56 (R): H 7.692 7.692 8.076 -0.384 RESID 57 (F): N 120.808 120.808 122.009 -1.201 RESID 57 (F): HA 4.062 4.062 4.192 -0.130 RESID 57 (F): CA 61.824 61.824 60.528 1.296 RESID 57 (F): CB 39.846 39.846 38.891 0.955 RESID 57 (F): H 7.980 7.980 7.527 0.453 RESID 58 (R): N 114.717 114.717 119.017 -4.300 RESID 58 (R): HA 2.948 2.948 3.712 -0.764 RESID 58 (R): CA 60.079 60.079 59.793 0.286 RESID 58 (R): CB 29.521 29.521 30.186 -0.665 RESID 58 (R): H 8.245 8.245 8.811 -0.566 RESID 59 (A): N 118.286 118.286 122.016 -3.730 RESID 59 (A): HA 4.019 4.019 4.141 -0.122 RESID 59 (A): CA 54.908 54.908 54.995 -0.087 RESID 59 (A): CB 17.844 17.844 18.392 -0.548 RESID 59 (A): H 7.677 7.677 7.604 0.073 RESID 60 (R): N 116.909 116.909 119.616 -2.707 RESID 60 (R): HA 3.969 3.969 3.971 -0.002 RESID 60 (R): CA 58.963 58.963 59.237 -0.274 RESID 60 (R): CB 29.869 29.869 29.754 0.115 RESID 60 (R): H 7.391 7.391 8.324 -0.933 RESID 61 (V): N 119.623 119.623 119.439 0.184 RESID 61 (V): HA 3.120 3.120 3.553 -0.433 RESID 61 (V): CA 66.638 66.638 66.682 -0.044 RESID 61 (V): CB 31.125 31.125 30.556 0.569 RESID 61 (V): H 7.648 7.648 7.961 -0.313 RESID 62 (D): N 119.195 119.195 120.557 -1.362 RESID 62 (D): HA 3.990 3.990 4.586 -0.596 RESID 62 (D): CA 58.475 58.475 58.429 0.046 RESID 62 (D): CB 43.056 43.056 40.780 2.276 RESID 62 (D): H 8.613 8.613 8.089 0.524 RESID 63 (D): N 114.273 114.273 119.749 -5.476 RESID 63 (D): HA 4.160 4.160 4.391 -0.231 RESID 63 (D): CA 57.707 57.707 57.196 0.511 RESID 63 (D): CB 41.242 41.242 41.120 0.122 RESID 63 (D): H 8.073 8.073 8.415 -0.342 RESID 64 (A): N 119.771 119.771 123.088 -3.317 RESID 64 (A): HA 4.049 4.049 3.941 0.108 RESID 64 (A): CA 55.056 55.056 55.234 -0.178 RESID 64 (A): CB 18.706 18.706 18.468 0.237 RESID 64 (A): H 7.623 7.623 7.871 -0.248 RESID 65 (I): N 116.385 116.385 119.860 -3.475 RESID 65 (I): HA 3.397 3.397 3.525 -0.128 RESID 65 (I): CA 65.801 65.801 66.413 -0.612 RESID 65 (I): CB 37.753 37.753 37.691 0.062 RESID 65 (I): H 8.366 8.366 8.123 0.243 RESID 66 (R): N 116.201 116.201 119.394 -3.193 RESID 66 (R): HA 3.630 3.630 3.886 -0.256 RESID 66 (R): CA 60.638 60.638 59.905 0.733 RESID 66 (R): CB 29.521 29.521 30.109 -0.588 RESID 66 (R): H 8.486 8.486 7.990 0.496 RESID 67 (E): N 119.373 119.373 119.897 -0.524 RESID 67 (E): HA 3.855 3.855 4.057 -0.202 RESID 67 (E): CA 59.382 59.382 59.334 0.048 RESID 67 (E): CB 29.242 29.242 29.127 0.115 RESID 67 (E): H 8.551 8.551 8.295 0.256 RESID 68 (G): N 104.742 104.742 108.074 -3.332 RESID 68 (G): CA 46.963 46.963 46.677 0.286 RESID 68 (G): H 8.013 8.013 8.266 -0.253 RESID 69 (L): N 117.268 117.268 122.604 -5.336 RESID 69 (L): HA 4.092 4.092 3.857 0.235 RESID 69 (L): CA 57.216 57.216 57.246 -0.030 RESID 69 (L): CB 40.852 40.852 41.887 -1.035 RESID 69 (L): H 7.885 7.885 8.981 -1.096 RESID 70 (K): N 121.607 121.607 118.841 2.766 RESID 70 (K): HA 3.296 3.296 4.358 -1.062 RESID 70 (K): CA 59.940 59.940 58.546 1.394 RESID 70 (K): CB 31.753 31.753 32.537 -0.784 RESID 70 (K): H 8.386 8.386 8.099 0.287 RESID 71 (A): N 117.804 117.804 119.782 -1.978 RESID 71 (A): HA 4.020 4.020 4.360 -0.340 RESID 71 (A): CA 54.289 54.289 53.118 1.171 RESID 71 (A): CB 18.427 18.427 19.354 -0.927 RESID 71 (A): H 6.983 6.983 7.666 -0.683 RESID 72 (L): N 113.601 113.601 116.857 -3.256 RESID 72 (L): HA 4.356 4.356 4.489 -0.133 RESID 72 (L): CA 53.870 53.870 53.834 0.036 RESID 72 (L): CB 43.126 43.126 42.177 0.949 RESID 72 (L): H 7.043 7.043 7.164 -0.121 RESID 73 (G): N 103.009 103.009 105.304 -2.295 RESID 73 (G): CA 44.800 44.800 44.856 -0.056 RESID 73 (G): H 7.435 7.435 7.614 -0.179 RESID 74 (Y): N 119.206 119.206 122.267 -3.061 RESID 74 (Y): HA 4.522 4.522 5.164 -0.642 RESID 74 (Y): CA 57.498 57.498 55.074 2.424 RESID 74 (Y): CB 37.195 37.195 36.636 0.559 RESID 74 (Y): H 7.369 7.369 8.307 -0.938 RESID 75 (Y): N 120.134 120.134 125.297 -5.163 RESID 75 (Y): HA 4.170 4.170 4.191 -0.021 RESID 75 (Y): CA 58.265 58.265 61.883 -3.618 RESID 75 (Y): CB 38.939 38.939 38.928 0.011 RESID 75 (Y): H 8.884 8.884 7.946 0.938 RESID 76 (Q): N 120.184 120.184 114.633 5.551 RESID 76 (Q): HA 4.856 4.856 4.703 0.153 RESID 76 (Q): CA 53.602 53.602 52.771 0.831 RESID 76 (Q): CB 29.782 29.782 28.197 1.585 RESID 76 (Q): H 9.792 9.792 8.358 1.434 RESID 77 (P): HA 4.598 4.598 4.199 0.399 RESID 77 (P): CA 63.707 63.707 63.356 0.351 RESID 77 (P): CB 33.777 33.777 32.067 1.710 RESID 78 (T): N 112.352 112.352 120.481 -8.129 RESID 78 (T): HA 4.390 4.390 4.179 0.211 RESID 78 (T): CA 61.963 61.963 63.908 -1.946 RESID 78 (T): CB 70.824 70.824 68.436 2.388 RESID 78 (T): H 8.423 8.423 8.101 0.322 RESID 79 (I): N 124.666 124.666 129.312 -4.646 RESID 79 (I): HA 4.324 4.324 4.597 -0.273 RESID 79 (I): CA 60.986 60.986 60.438 0.548 RESID 79 (I): CB 40.335 40.335 39.274 1.061 RESID 79 (I): H 8.584 8.584 8.064 0.520 RESID 80 (E): N 125.820 125.820 125.213 0.607 RESID 80 (E): HA 4.485 4.485 4.375 0.110 RESID 80 (E): CA 53.999 53.999 53.364 0.636 RESID 80 (E): CB 33.089 33.089 33.246 -0.157 RESID 80 (E): H 8.375 8.375 8.561 -0.186 RESID 81 (F): N 120.215 120.215 116.335 3.880 RESID 81 (F): HA 5.522 5.522 5.338 0.184 RESID 81 (F): CA 57.359 57.359 56.719 0.640 RESID 81 (F): CB 42.149 42.149 42.938 -0.789 RESID 81 (F): H 8.916 8.916 8.367 0.549 RESID 82 (D): N 120.518 120.518 123.518 -3.000 RESID 82 (D): HA 4.641 4.641 4.873 -0.232 RESID 82 (D): CA 53.521 53.521 53.211 0.310 RESID 82 (D): CB 43.335 43.335 42.403 0.932 RESID 82 (D): H 9.110 9.110 8.637 0.473 RESID 83 (L): N 126.131 126.131 125.373 0.758 RESID 83 (L): HA 4.710 4.710 4.772 -0.062 RESID 83 (L): CA 54.079 54.079 54.957 -0.878 RESID 83 (L): CB 42.092 42.092 43.117 -1.025 RESID 83 (L): H 8.399 8.399 8.609 -0.210 RESID 84 (R): N 127.832 127.832 124.193 3.639 RESID 84 (R): HA 4.404 4.404 4.802 -0.398 RESID 84 (R): CA 53.055 53.055 53.144 -0.089 RESID 84 (R): CB 27.379 27.379 30.587 -3.208 RESID 84 (R): H 8.719 8.719 9.039 -0.320 RESID 85 (P): HA 4.514 4.514 4.198 0.316 RESID 85 (P): CA 61.521 61.521 65.729 -4.208 RESID 85 (P): CB 30.243 30.243 30.185 0.058 RESID 86 (P): HA 4.521 4.521 4.758 -0.237 RESID 86 (P): CA 61.448 61.448 59.913 1.535 RESID 86 (P): CB 30.316 30.316 31.059 -0.743 RESID 87 (P): HA 4.566 4.566 4.417 0.149 RESID 87 (P): CA 61.727 61.727 62.637 -0.910 RESID 87 (P): CB 32.661 32.661 32.477 0.184 RESID 88 (K): N 118.637 118.637 116.936 1.701 RESID 88 (K): HA 3.874 3.874 4.359 -0.485 RESID 88 (K): CA 58.684 58.684 57.702 0.982 RESID 88 (K): CB 32.102 32.102 32.404 -0.302 RESID 88 (K): H 8.559 8.559 8.248 0.311 RESID 89 (K): N 113.907 113.907 120.281 -6.374 RESID 89 (K): HA 4.316 4.316 4.515 -0.199 RESID 89 (K): CA 55.360 55.360 55.380 -0.020 RESID 89 (K): CB 34.875 34.875 33.259 1.616 RESID 89 (K): H 7.553 7.553 8.215 -0.662 RESID 90 (G): N 108.871 108.871 106.491 2.380 RESID 90 (G): CA 43.893 43.893 45.200 -1.308 RESID 90 (G): H 8.417 8.417 7.545 0.872 RESID 91 (R): N 117.000 117.000 119.424 -2.424 RESID 91 (R): HA 4.116 4.116 4.448 -0.332 RESID 91 (R): CA 56.242 56.242 56.857 -0.615 RESID 91 (R): CB 31.823 31.823 32.380 -0.558 RESID 91 (R): H 8.291 8.291 8.450 -0.159 RESID 92 (Q): N 121.361 121.361 116.675 4.686 RESID 92 (Q): HA 4.261 4.261 4.852 -0.591 RESID 92 (Q): CA 55.196 55.196 54.838 0.358 RESID 92 (Q): CB 29.242 29.242 33.187 -3.945 RESID 92 (Q): H 8.374 8.374 7.433 0.941 RESID 93 (V): N 126.074 126.074 123.554 2.520 RESID 93 (V): HA 4.390 4.390 4.126 0.264 RESID 93 (V): CA 62.312 62.312 61.624 0.688 RESID 93 (V): CB 33.710 33.710 33.635 0.075 RESID 93 (V): H 8.786 8.786 8.436 0.350 RESID 94 (L): N 126.555 126.555 129.756 -3.201 RESID 94 (L): HA 4.848 4.848 5.064 -0.216 RESID 94 (L): CA 53.172 53.172 53.567 -0.395 RESID 94 (L): CB 44.312 44.312 44.506 -0.194 RESID 94 (L): H 8.490 8.490 8.337 0.153 RESID 95 (I): N 125.964 125.964 126.367 -0.403 RESID 95 (I): HA 4.693 4.693 4.264 0.429 RESID 95 (I): CA 60.010 60.010 61.205 -1.195 RESID 95 (I): CB 39.219 39.219 39.952 -0.733 RESID 95 (I): H 8.854 8.854 8.370 0.484 RESID 96 (A): N 128.118 128.118 126.908 1.210 RESID 96 (A): HA 4.485 4.485 5.394 -0.908 RESID 96 (A): CA 49.684 49.684 50.344 -0.660 RESID 96 (A): CB 20.032 20.032 21.458 -1.426 RESID 96 (A): H 8.740 8.740 9.209 -0.469 RESID 97 (K): N 123.492 123.492 125.311 -1.819 RESID 97 (K): HA 4.382 4.382 4.978 -0.596 RESID 97 (K): CA 55.475 55.475 55.194 0.281 RESID 97 (K): CB 32.242 32.242 34.182 -1.940 RESID 97 (K): H 8.949 8.949 8.148 0.801 RESID 98 (V): N 126.648 126.648 124.836 1.812 RESID 98 (V): HA 4.416 4.416 5.042 -0.626 RESID 98 (V): CA 61.335 61.335 59.883 1.452 RESID 98 (V): CB 33.497 33.497 35.413 -1.916 RESID 98 (V): H 8.704 8.704 9.122 -0.418 RESID 99 (T): N 122.549 122.549 122.817 -0.268 RESID 99 (T): HA 4.540 4.540 4.781 -0.241 RESID 99 (T): CA 59.065 59.065 60.349 -1.284 RESID 99 (T): CB 69.827 69.827 69.498 0.329 RESID 99 (T): H 8.824 8.824 8.302 0.522 RESID 100 (P): HA 3.500 3.500 4.462 -0.962 RESID 100 (P): CA 65.382 65.382 63.722 1.660 RESID 100 (P): CB 31.544 31.544 32.076 -0.532 RESID 101 (G): N 100.098 100.098 106.484 -6.386 RESID 101 (G): CA 44.242 44.242 44.542 -0.300 RESID 101 (G): H 7.772 7.772 7.923 -0.151 RESID 102 (V): N 116.731 116.731 121.114 -4.383 RESID 102 (V): HA 3.926 3.926 4.344 -0.418 RESID 102 (V): CA 62.173 62.173 61.018 1.155 RESID 102 (V): CB 33.149 33.149 33.067 0.082 RESID 102 (V): H 8.178 8.178 7.376 0.802 RESID 103 (L): N 127.188 127.188 127.705 -0.517 RESID 103 (L): HA 3.639 3.639 5.046 -1.407 RESID 103 (L): CA 54.289 54.289 53.074 1.215 RESID 103 (L): CB 42.847 42.847 43.188 -0.341 RESID 103 (L): H 8.235 8.235 8.319 -0.084 RESID 104 (E): N 124.772 124.772 127.027 -2.255 RESID 104 (E): HA 4.117 4.117 4.563 -0.446 RESID 104 (E): CA 56.242 56.242 55.866 0.376 RESID 104 (E): CB 30.707 30.707 30.803 -0.096 RESID 104 (E): H 8.555 8.555 8.100 0.455 RESID 105 (H): N 119.321 119.321 122.066 -2.745 RESID 105 (H): CA 56.866 56.866 56.401 0.465 RESID 105 (H): CB 30.852 30.852 29.936 0.916 RESID 105 (H): H 8.321 8.321 8.723 -0.402 N HA C CA CB H RESID 24 (V): 0.406 0.211 ----- -0.467 -0.284 0.400 RESID 25 (R): 2.044 -0.207 ----- -0.525 0.700 0.371 RESID 26 (L): -1.503 0.182 ----- 0.020 1.336 0.033 RESID 27 (Q): -0.190 0.128 ----- -0.733 2.182 0.521 RESID 28 (V): 1.679 0.213 ----- -0.414 0.427 0.188 RESID 29 (E): 0.439 0.047 ----- -1.389 -0.268 0.589 RESID 30 (G): -5.221 ----- ----- -0.549 ----- -0.103 RESID 31 (L): -3.773 0.045 ----- -0.844 -1.351 0.398 RESID 32 (S): -4.578 -0.025 ----- -0.738 0.294 -0.380 RESID 33 (G): -5.890 ----- ----- 1.017 ----- 0.344 RESID 34 (Q): ----- -0.210 ----- -0.992 0.170 ----- RESID 35 (L): -0.812 -0.087 ----- 1.420 1.514 0.150 RESID 36 (E): -3.119 -0.581 ----- 0.032 -0.173 -1.208 RESID 37 (K): -2.193 -0.184 ----- 0.600 0.601 -0.302 RESID 38 (N): -1.097 -0.080 ----- -0.041 -0.479 0.044 RESID 39 (V): -1.032 -0.215 ----- 1.165 0.382 -0.253 RESID 40 (R): -2.285 -0.152 ----- 0.483 -0.519 0.844 RESID 41 (A): -1.603 0.046 ----- 0.087 -0.531 0.012 RESID 42 (Q): -2.205 -0.040 ----- -1.565 -0.043 -0.149 RESID 43 (L): -3.026 0.014 ----- -1.561 -0.318 -0.350 RESID 44 (S): 1.794 -0.251 ----- 0.923 -0.197 -0.008 RESID 45 (T): -7.817 -0.042 ----- -0.430 -0.102 -0.202 RESID 46 (I): 0.089 0.241 ----- -1.113 -0.403 -0.042 RESID 47 (E): 2.303 0.112 ----- -0.655 0.829 0.085 RESID 48 (S): 0.062 -0.199 ----- -1.349 1.627 0.138 RESID 49 (D): -2.966 0.114 ----- -0.390 2.209 -0.297 RESID 50 (E): 0.740 -0.113 ----- -0.805 -0.588 0.299 RESID 51 (V): -2.628 -0.377 ----- -0.133 -0.571 0.161 RESID 52 (T): 0.678 -0.177 ----- -0.081 0.828 -0.144 RESID 53 (P): ----- 0.197 ----- -1.036 -3.397 ----- RESID 54 (D): 0.102 -0.290 ----- 0.895 -0.938 0.561 RESID 55 (R): ----- -0.361 ----- 0.174 -0.551 ----- RESID 56 (R): 0.645 -0.238 ----- 0.235 0.560 -0.384 RESID 57 (F): -1.201 -0.130 ----- 1.296 0.955 0.453 RESID 58 (R): -4.300 -0.764 ----- 0.286 -0.665 -0.566 RESID 59 (A): -3.730 -0.122 ----- -0.087 -0.548 0.073 RESID 60 (R): -2.707 -0.002 ----- -0.274 0.115 -0.933 RESID 61 (V): 0.184 -0.433 ----- -0.044 0.569 -0.313 RESID 62 (D): -1.362 -0.596 ----- 0.046 2.276 0.524 RESID 63 (D): -5.476 -0.231 ----- 0.511 0.122 -0.342 RESID 64 (A): -3.317 0.108 ----- -0.178 0.237 -0.248 RESID 65 (I): -3.475 -0.128 ----- -0.612 0.062 0.243 RESID 66 (R): -3.193 -0.256 ----- 0.733 -0.588 0.496 RESID 67 (E): -0.524 -0.202 ----- 0.048 0.115 0.256 RESID 68 (G): -3.332 ----- ----- 0.286 ----- -0.253 RESID 69 (L): -5.336 0.235 ----- -0.030 -1.035 -1.096 RESID 70 (K): 2.766 -1.062 ----- 1.394 -0.784 0.287 RESID 71 (A): -1.978 -0.340 ----- 1.171 -0.927 -0.683 RESID 72 (L): -3.256 -0.133 ----- 0.036 0.949 -0.121 RESID 73 (G): -2.295 ----- ----- -0.056 ----- -0.179 RESID 74 (Y): -3.061 -0.642 ----- 2.424 0.559 -0.938 RESID 75 (Y): -5.163 -0.021 ----- -3.618 0.011 0.938 RESID 76 (Q): 5.551 0.153 ----- 0.831 1.585 1.434 RESID 77 (P): ----- 0.399 ----- 0.351 1.710 ----- RESID 78 (T): -8.129 0.211 ----- -1.946 2.388 0.322 RESID 79 (I): -4.646 -0.273 ----- 0.548 1.061 0.520 RESID 80 (E): 0.607 0.110 ----- 0.636 -0.157 -0.186 RESID 81 (F): 3.880 0.184 ----- 0.640 -0.789 0.549 RESID 82 (D): -3.000 -0.232 ----- 0.310 0.932 0.473 RESID 83 (L): 0.758 -0.062 ----- -0.878 -1.025 -0.210 RESID 84 (R): 3.639 -0.398 ----- -0.089 -3.208 -0.320 RESID 85 (P): ----- 0.316 ----- -4.208 0.058 ----- RESID 86 (P): ----- -0.237 ----- 1.535 -0.743 ----- RESID 87 (P): ----- 0.149 ----- -0.910 0.184 ----- RESID 88 (K): 1.701 -0.485 ----- 0.982 -0.302 0.311 RESID 89 (K): -6.374 -0.199 ----- -0.020 1.616 -0.662 RESID 90 (G): 2.380 ----- ----- -1.308 ----- 0.872 RESID 91 (R): -2.424 -0.332 ----- -0.615 -0.558 -0.159 RESID 92 (Q): 4.686 -0.591 ----- 0.358 -3.945 0.941 RESID 93 (V): 2.520 0.264 ----- 0.688 0.075 0.350 RESID 94 (L): -3.201 -0.216 ----- -0.395 -0.194 0.153 RESID 95 (I): -0.403 0.429 ----- -1.195 -0.733 0.484 RESID 96 (A): 1.210 -0.908 ----- -0.660 -1.426 -0.469 RESID 97 (K): -1.819 -0.596 ----- 0.281 -1.940 0.801 RESID 98 (V): 1.812 -0.626 ----- 1.452 -1.916 -0.418 RESID 99 (T): -0.268 -0.241 ----- -1.284 0.329 0.522 RESID 100 (P): ----- -0.962 ----- 1.660 -0.532 ----- RESID 101 (G): -6.386 ----- ----- -0.300 ----- -0.151 RESID 102 (V): -4.383 -0.418 ----- 1.155 0.082 0.802 RESID 103 (L): -0.517 -1.407 ----- 1.215 -0.341 -0.084 RESID 104 (E): -2.255 -0.446 ----- 0.376 -0.096 0.455 RESID 105 (H): -2.745 ----- ----- 0.465 0.916 -0.402 DATA CS_STAT_INFO N RMS: 3.234 ppm Count: 74 Average Difference: 1.480 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 88 Average Difference: 0.155 +/- 0.365 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: 1.055 ppm Count: 83 Average Difference: 0.082 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 77 Average Difference: 0.049 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 74 Average Difference: -0.065 +/- 0.501 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 23 (N): HA 5.067 5.067 5.062 0.005 RESID 23 (N): CA 52.614 52.614 53.520 -0.906 RESID 23 (N): CB 38.870 38.870 40.044 -1.174 RESID 24 (V): N 118.307 118.307 116.504 1.803 RESID 24 (V): HA 4.899 4.899 5.138 -0.239 RESID 24 (V): CA 60.235 60.235 60.179 0.056 RESID 24 (V): CB 34.772 34.772 35.399 -0.627 RESID 24 (V): H 8.277 8.277 7.826 0.451 RESID 25 (R): N 124.399 124.399 122.299 2.100 RESID 25 (R): HA 4.520 4.520 4.666 -0.146 RESID 25 (R): CA 54.274 54.274 54.432 -0.158 RESID 25 (R): CB 32.880 32.880 32.181 0.699 RESID 25 (R): H 8.950 8.950 8.544 0.406 RESID 26 (L): N 124.758 124.758 125.387 -0.629 RESID 26 (L): HA 5.019 5.019 4.800 0.219 RESID 26 (L): CA 53.691 53.691 54.609 -0.918 RESID 26 (L): CB 43.020 43.020 42.379 0.641 RESID 26 (L): H 8.709 8.709 8.514 0.195 RESID 27 (Q): N 126.150 126.150 125.049 1.101 RESID 27 (Q): HA 4.572 4.572 4.498 0.074 RESID 27 (Q): CA 54.274 54.274 55.552 -1.278 RESID 27 (Q): CB 31.457 31.457 30.411 1.046 RESID 27 (Q): H 8.898 8.898 8.823 0.075 RESID 28 (V): N 123.821 123.821 120.237 3.584 RESID 28 (V): HA 4.757 4.757 4.766 -0.009 RESID 28 (V): CA 61.077 61.077 60.208 0.869 RESID 28 (V): CB 32.758 32.758 33.752 -0.994 RESID 28 (V): H 8.598 8.598 8.348 0.250 RESID 29 (E): N 126.682 126.682 125.236 1.446 RESID 29 (E): HA 4.675 4.675 4.594 0.081 RESID 29 (E): CA 54.792 54.792 55.803 -1.012 RESID 29 (E): CB 33.113 33.113 33.665 -0.552 RESID 29 (E): H 9.063 9.063 8.551 0.512 RESID 30 (G): N 106.575 106.575 111.453 -4.878 RESID 30 (G): CA 44.490 44.490 45.537 -1.047 RESID 30 (G): H 8.558 8.558 8.772 -0.214 RESID 31 (L): N 115.112 115.112 118.339 -3.227 RESID 31 (L): HA 4.650 4.650 4.622 0.028 RESID 31 (L): CA 52.459 52.459 53.316 -0.857 RESID 31 (L): CB 44.360 44.360 45.121 -0.761 RESID 31 (L): H 7.922 7.922 7.735 0.187 RESID 32 (S): N 111.976 111.976 114.520 -2.544 RESID 32 (S): HA 4.656 4.656 5.045 -0.389 RESID 32 (S): CA 56.950 56.950 57.717 -0.767 RESID 32 (S): CB 65.743 65.743 66.118 -0.375 RESID 32 (S): H 7.972 7.972 8.418 -0.446 RESID 33 (G): N 107.294 107.294 111.500 -4.206 RESID 33 (G): CA 46.663 46.663 46.859 -0.196 RESID 33 (G): H 8.850 8.850 8.558 0.292 RESID 34 (Q): HA 3.815 3.815 4.319 -0.504 RESID 34 (Q): CA 57.917 57.917 57.070 0.847 RESID 34 (Q): CB 28.544 28.544 28.719 -0.175 RESID 35 (L): N 117.563 117.563 119.809 -2.246 RESID 35 (L): HA 3.751 3.751 4.240 -0.489 RESID 35 (L): CA 59.717 59.717 58.308 1.409 RESID 35 (L): CB 42.027 42.027 41.703 0.324 RESID 35 (L): H 7.712 7.712 8.457 -0.745 RESID 36 (E): N 116.196 116.196 118.460 -2.264 RESID 36 (E): HA 3.388 3.388 4.048 -0.660 RESID 36 (E): CA 59.263 59.263 59.373 -0.110 RESID 36 (E): CB 28.614 28.614 29.135 -0.521 RESID 36 (E): H 6.729 6.729 7.949 -1.220 RESID 37 (K): N 116.536 116.536 119.357 -2.821 RESID 37 (K): HA 3.734 3.734 4.100 -0.366 RESID 37 (K): CA 60.010 60.010 58.622 1.388 RESID 37 (K): CB 32.521 32.521 31.802 0.719 RESID 37 (K): H 7.593 7.593 7.612 -0.019 RESID 38 (N): N 117.400 117.400 118.505 -1.105 RESID 38 (N): HA 4.299 4.299 4.501 -0.202 RESID 38 (N): CA 56.312 56.312 56.556 -0.243 RESID 38 (N): CB 38.312 38.312 38.561 -0.249 RESID 38 (N): H 8.376 8.376 7.764 0.612 RESID 39 (V): N 117.957 117.957 120.874 -2.917 RESID 39 (V): HA 3.431 3.431 3.990 -0.559 RESID 39 (V): CA 67.475 67.475 66.457 1.018 RESID 39 (V): CB 31.404 31.404 31.637 -0.233 RESID 39 (V): H 7.836 7.836 8.237 -0.401 RESID 40 (R): N 118.278 118.278 119.439 -1.161 RESID 40 (R): HA 3.725 3.725 3.858 -0.133 RESID 40 (R): CA 60.149 60.149 60.060 0.089 RESID 40 (R): CB 29.242 29.242 29.832 -0.590 RESID 40 (R): H 8.620 8.620 7.849 0.771 RESID 41 (A): N 118.911 118.911 121.076 -2.165 RESID 41 (A): HA 4.076 4.076 4.043 0.033 RESID 41 (A): CA 55.126 55.126 55.026 0.100 RESID 41 (A): CB 17.590 17.590 18.197 -0.607 RESID 41 (A): H 7.735 7.735 7.790 -0.055 RESID 42 (Q): N 115.896 115.896 118.590 -2.694 RESID 42 (Q): HA 3.967 3.967 4.061 -0.094 RESID 42 (Q): CA 57.496 57.496 58.799 -1.303 RESID 42 (Q): CB 28.474 28.474 28.549 -0.075 RESID 42 (Q): H 7.494 7.494 7.787 -0.293 RESID 43 (L): N 116.448 116.448 119.977 -3.529 RESID 43 (L): HA 3.941 3.941 4.050 -0.109 RESID 43 (L): CA 56.447 56.447 57.767 -1.320 RESID 43 (L): CB 41.312 41.312 41.472 -0.160 RESID 43 (L): H 8.134 8.134 8.514 -0.380 RESID 44 (S): N 113.000 113.000 109.812 3.188 RESID 44 (S): HA 4.166 4.166 4.410 -0.244 RESID 44 (S): CA 61.545 61.545 60.162 1.383 RESID 44 (S): CB 63.219 63.219 64.122 -0.903 RESID 44 (S): H 7.691 7.691 7.794 -0.103 RESID 45 (T): N 108.296 108.296 112.927 -4.631 RESID 45 (T): HA 4.240 4.240 4.284 -0.044 RESID 45 (T): CA 62.382 62.382 63.096 -0.714 RESID 45 (T): CB 69.219 69.219 69.871 -0.652 RESID 45 (T): H 7.271 7.271 7.530 -0.259 RESID 46 (I): N 120.851 120.851 122.522 -1.671 RESID 46 (I): HA 3.933 3.933 3.798 0.135 RESID 46 (I): CA 61.202 61.202 60.018 1.184 RESID 46 (I): CB 37.915 37.915 37.684 0.232 RESID 46 (I): H 7.346 7.346 7.751 -0.405 RESID 47 (E): N 124.953 124.953 122.410 2.543 RESID 47 (E): HA 4.148 4.148 4.158 -0.010 RESID 47 (E): CA 57.568 57.568 58.529 -0.961 RESID 47 (E): CB 29.660 29.660 29.058 0.602 RESID 47 (E): H 8.585 8.585 8.388 0.197 RESID 48 (S): N 113.509 113.509 114.887 -1.378 RESID 48 (S): HA 4.459 4.459 4.528 -0.069 RESID 48 (S): CA 58.335 58.335 60.468 -2.134 RESID 48 (S): CB 64.392 64.392 63.051 1.341 RESID 48 (S): H 8.270 8.270 8.317 -0.047 RESID 49 (D): N 120.262 120.262 121.524 -1.262 RESID 49 (D): HA 4.788 4.788 4.534 0.254 RESID 49 (D): CA 54.149 54.149 53.897 0.252 RESID 49 (D): CB 41.691 41.691 39.378 2.313 RESID 49 (D): H 7.839 7.839 7.818 0.021 RESID 50 (E): N 118.642 118.642 117.959 0.683 RESID 50 (E): HA 3.978 3.978 3.989 -0.011 RESID 50 (E): CA 56.307 56.307 57.404 -1.097 RESID 50 (E): CB 28.404 28.404 28.359 0.045 RESID 50 (E): H 8.280 8.280 8.533 -0.253 RESID 51 (V): N 114.289 114.289 116.922 -2.633 RESID 51 (V): HA 4.112 4.112 4.643 -0.531 RESID 51 (V): CA 60.289 60.289 60.240 0.049 RESID 51 (V): CB 33.986 33.986 34.846 -0.860 RESID 51 (V): H 8.089 8.089 7.845 0.244 RESID 52 (T): N 118.021 118.021 118.111 -0.090 RESID 52 (T): HA 4.459 4.459 4.705 -0.246 RESID 52 (T): CA 59.034 59.034 60.717 -1.683 RESID 52 (T): CB 69.943 69.943 68.551 1.392 RESID 52 (T): H 8.187 8.187 8.342 -0.155 RESID 53 (P): HA 4.290 4.290 4.212 0.078 RESID 53 (P): CA 62.049 62.049 62.615 -0.566 RESID 53 (P): CB 28.420 28.420 31.747 -3.327 RESID 54 (D): N 122.987 122.987 122.000 0.987 RESID 54 (D): HA 4.448 4.448 4.686 -0.238 RESID 54 (D): CA 53.160 53.160 52.423 0.737 RESID 54 (D): CB 41.971 41.971 43.703 -1.732 RESID 54 (D): H 8.472 8.472 7.887 0.585 RESID 55 (R): HA 3.715 3.715 4.033 -0.318 RESID 55 (R): CA 59.800 59.800 59.567 0.233 RESID 55 (R): CB 29.590 29.590 30.295 -0.705 RESID 56 (R): N 118.544 118.544 116.928 1.616 RESID 56 (R): HA 3.976 3.976 4.163 -0.187 RESID 56 (R): CA 58.824 58.824 58.581 0.243 RESID 56 (R): CB 29.451 29.451 29.423 0.028 RESID 56 (R): H 7.692 7.692 8.059 -0.367 RESID 57 (F): N 120.808 120.808 122.868 -2.060 RESID 57 (F): HA 4.062 4.062 4.252 -0.190 RESID 57 (F): CA 61.824 61.824 60.738 1.086 RESID 57 (F): CB 39.846 39.846 39.064 0.782 RESID 57 (F): H 7.980 7.980 8.151 -0.171 RESID 58 (R): N 114.717 114.717 119.331 -4.614 RESID 58 (R): HA 2.948 2.948 3.578 -0.630 RESID 58 (R): CA 60.079 60.079 59.573 0.506 RESID 58 (R): CB 29.521 29.521 29.608 -0.087 RESID 58 (R): H 8.245 8.245 8.730 -0.485 RESID 59 (A): N 118.286 118.286 121.972 -3.686 RESID 59 (A): HA 4.019 4.019 3.967 0.052 RESID 59 (A): CA 54.908 54.908 55.350 -0.442 RESID 59 (A): CB 17.844 17.844 18.310 -0.466 RESID 59 (A): H 7.677 7.677 7.731 -0.054 RESID 60 (R): N 116.909 116.909 119.098 -2.189 RESID 60 (R): HA 3.969 3.969 3.934 0.035 RESID 60 (R): CA 58.963 58.963 59.245 -0.281 RESID 60 (R): CB 29.869 29.869 29.699 0.170 RESID 60 (R): H 7.391 7.391 7.818 -0.427 RESID 61 (V): N 119.623 119.623 119.225 0.398 RESID 61 (V): HA 3.120 3.120 3.566 -0.446 RESID 61 (V): CA 66.638 66.638 66.376 0.262 RESID 61 (V): CB 31.125 31.125 30.460 0.665 RESID 61 (V): H 7.648 7.648 7.735 -0.087 RESID 62 (D): N 119.195 119.195 121.017 -1.822 RESID 62 (D): HA 3.990 3.990 4.669 -0.679 RESID 62 (D): CA 58.475 58.475 58.347 0.128 RESID 62 (D): CB 43.056 43.056 40.850 2.206 RESID 62 (D): H 8.613 8.613 8.368 0.245 RESID 63 (D): N 114.273 114.273 120.014 -5.741 RESID 63 (D): HA 4.160 4.160 4.379 -0.219 RESID 63 (D): CA 57.707 57.707 57.415 0.292 RESID 63 (D): CB 41.242 41.242 41.104 0.138 RESID 63 (D): H 8.073 8.073 8.630 -0.557 RESID 64 (A): N 119.771 119.771 122.766 -2.995 RESID 64 (A): HA 4.049 4.049 4.007 0.042 RESID 64 (A): CA 55.056 55.056 55.289 -0.233 RESID 64 (A): CB 18.706 18.706 18.357 0.349 RESID 64 (A): H 7.623 7.623 8.141 -0.518 RESID 65 (I): N 116.385 116.385 120.118 -3.733 RESID 65 (I): HA 3.397 3.397 4.094 -0.697 RESID 65 (I): CA 65.801 65.801 65.546 0.255 RESID 65 (I): CB 37.753 37.753 37.937 -0.184 RESID 65 (I): H 8.366 8.366 8.158 0.208 RESID 66 (R): N 116.201 116.201 119.825 -3.624 RESID 66 (R): HA 3.630 3.630 3.910 -0.280 RESID 66 (R): CA 60.638 60.638 59.968 0.670 RESID 66 (R): CB 29.521 29.521 30.042 -0.521 RESID 66 (R): H 8.486 8.486 8.371 0.115 RESID 67 (E): N 119.373 119.373 119.027 0.346 RESID 67 (E): HA 3.855 3.855 4.033 -0.178 RESID 67 (E): CA 59.382 59.382 59.759 -0.377 RESID 67 (E): CB 29.242 29.242 29.383 -0.141 RESID 67 (E): H 8.551 8.551 8.557 -0.006 RESID 68 (G): N 104.742 104.742 107.294 -2.552 RESID 68 (G): CA 46.963 46.963 46.768 0.195 RESID 68 (G): H 8.013 8.013 8.270 -0.257 RESID 69 (L): N 117.268 117.268 122.400 -5.132 RESID 69 (L): HA 4.092 4.092 4.169 -0.077 RESID 69 (L): CA 57.216 57.216 57.171 0.045 RESID 69 (L): CB 40.852 40.852 41.950 -1.098 RESID 69 (L): H 7.885 7.885 8.826 -0.941 RESID 70 (K): N 121.607 121.607 119.985 1.622 RESID 70 (K): HA 3.296 3.296 4.461 -1.165 RESID 70 (K): CA 59.940 59.940 58.904 1.036 RESID 70 (K): CB 31.753 31.753 32.404 -0.651 RESID 70 (K): H 8.386 8.386 8.439 -0.053 RESID 71 (A): N 117.804 117.804 120.172 -2.368 RESID 71 (A): HA 4.020 4.020 4.376 -0.356 RESID 71 (A): CA 54.289 54.289 53.408 0.881 RESID 71 (A): CB 18.427 18.427 18.946 -0.519 RESID 71 (A): H 6.983 6.983 7.416 -0.433 RESID 72 (L): N 113.601 113.601 116.914 -3.313 RESID 72 (L): HA 4.356 4.356 4.480 -0.124 RESID 72 (L): CA 53.870 53.870 53.803 0.067 RESID 72 (L): CB 43.126 43.126 42.399 0.727 RESID 72 (L): H 7.043 7.043 7.212 -0.169 RESID 73 (G): N 103.009 103.009 104.177 -1.168 RESID 73 (G): CA 44.800 44.800 44.593 0.207 RESID 73 (G): H 7.435 7.435 7.456 -0.021 RESID 74 (Y): N 119.206 119.206 118.143 1.063 RESID 74 (Y): HA 4.522 4.522 5.147 -0.625 RESID 74 (Y): CA 57.498 57.498 55.837 1.661 RESID 74 (Y): CB 37.195 37.195 41.573 -4.378 RESID 74 (Y): H 7.369 7.369 7.821 -0.452 RESID 75 (Y): N 120.134 120.134 120.045 0.089 RESID 75 (Y): HA 4.170 4.170 4.600 -0.430 RESID 75 (Y): CA 58.265 58.265 59.231 -0.966 RESID 75 (Y): CB 38.939 38.939 40.542 -1.603 RESID 75 (Y): H 8.884 8.884 9.072 -0.188 RESID 76 (Q): N 120.184 120.184 113.830 6.354 RESID 76 (Q): HA 4.856 4.856 4.709 0.147 RESID 76 (Q): CA 53.602 53.602 52.883 0.719 RESID 76 (Q): CB 29.782 29.782 28.692 1.091 RESID 76 (Q): H 9.792 9.792 8.185 1.607 RESID 77 (P): HA 4.598 4.598 4.146 0.452 RESID 77 (P): CA 63.707 63.707 63.419 0.288 RESID 77 (P): CB 33.777 33.777 31.592 2.185 RESID 78 (T): N 112.352 112.352 120.955 -8.603 RESID 78 (T): HA 4.390 4.390 4.061 0.329 RESID 78 (T): CA 61.963 61.963 63.964 -2.001 RESID 78 (T): CB 70.824 70.824 68.747 2.077 RESID 78 (T): H 8.423 8.423 8.038 0.385 RESID 79 (I): N 124.666 124.666 128.899 -4.233 RESID 79 (I): HA 4.324 4.324 4.480 -0.156 RESID 79 (I): CA 60.986 60.986 60.197 0.789 RESID 79 (I): CB 40.335 40.335 38.880 1.455 RESID 79 (I): H 8.584 8.584 7.917 0.667 RESID 80 (E): N 125.820 125.820 125.485 0.335 RESID 80 (E): HA 4.485 4.485 4.311 0.174 RESID 80 (E): CA 53.999 53.999 54.028 -0.029 RESID 80 (E): CB 33.089 33.089 32.210 0.879 RESID 80 (E): H 8.375 8.375 8.559 -0.184 RESID 81 (F): N 120.215 120.215 116.194 4.021 RESID 81 (F): HA 5.522 5.522 5.236 0.286 RESID 81 (F): CA 57.359 57.359 56.916 0.443 RESID 81 (F): CB 42.149 42.149 42.970 -0.821 RESID 81 (F): H 8.916 8.916 8.333 0.583 RESID 82 (D): N 120.518 120.518 122.906 -2.388 RESID 82 (D): HA 4.641 4.641 4.867 -0.226 RESID 82 (D): CA 53.521 53.521 53.852 -0.331 RESID 82 (D): CB 43.335 43.335 42.613 0.722 RESID 82 (D): H 9.110 9.110 8.581 0.529 RESID 83 (L): N 126.131 126.131 124.963 1.168 RESID 83 (L): HA 4.710 4.710 5.076 -0.366 RESID 83 (L): CA 54.079 54.079 54.334 -0.256 RESID 83 (L): CB 42.092 42.092 44.349 -2.257 RESID 83 (L): H 8.399 8.399 8.435 -0.036 RESID 84 (R): N 127.832 127.832 124.841 2.991 RESID 84 (R): HA 4.404 4.404 4.831 -0.427 RESID 84 (R): CA 53.055 53.055 52.742 0.312 RESID 84 (R): CB 27.379 27.379 29.817 -2.438 RESID 84 (R): H 8.719 8.719 9.099 -0.380 RESID 85 (P): HA 4.514 4.514 4.380 0.134 RESID 85 (P): CA 61.521 61.521 64.973 -3.452 RESID 85 (P): CB 30.243 30.243 30.255 -0.012 RESID 86 (P): HA 4.521 4.521 4.772 -0.251 RESID 86 (P): CA 61.448 61.448 59.908 1.540 RESID 86 (P): CB 30.316 30.316 30.883 -0.567 RESID 87 (P): HA 4.566 4.566 4.420 0.146 RESID 87 (P): CA 61.727 61.727 62.653 -0.926 RESID 87 (P): CB 32.661 32.661 32.472 0.189 RESID 88 (K): N 118.637 118.637 116.999 1.638 RESID 88 (K): HA 3.874 3.874 4.360 -0.486 RESID 88 (K): CA 58.684 58.684 57.675 1.009 RESID 88 (K): CB 32.102 32.102 32.482 -0.380 RESID 88 (K): H 8.559 8.559 8.213 0.346 RESID 89 (K): N 113.907 113.907 120.063 -6.156 RESID 89 (K): HA 4.316 4.316 4.559 -0.243 RESID 89 (K): CA 55.360 55.360 55.982 -0.622 RESID 89 (K): CB 34.875 34.875 33.905 0.970 RESID 89 (K): H 7.553 7.553 8.348 -0.795 RESID 90 (G): N 108.871 108.871 107.372 1.499 RESID 90 (G): CA 43.893 43.893 45.556 -1.663 RESID 90 (G): H 8.417 8.417 7.507 0.910 RESID 91 (R): N 117.000 117.000 119.962 -2.962 RESID 91 (R): HA 4.116 4.116 4.396 -0.280 RESID 91 (R): CA 56.242 56.242 57.279 -1.037 RESID 91 (R): CB 31.823 31.823 32.112 -0.289 RESID 91 (R): H 8.291 8.291 8.109 0.182 RESID 92 (Q): N 121.361 121.361 114.724 6.637 RESID 92 (Q): HA 4.261 4.261 4.683 -0.422 RESID 92 (Q): CA 55.196 55.196 55.082 0.114 RESID 92 (Q): CB 29.242 29.242 33.613 -4.371 RESID 92 (Q): H 8.374 8.374 7.593 0.781 RESID 93 (V): N 126.074 126.074 120.804 5.270 RESID 93 (V): HA 4.390 4.390 4.452 -0.062 RESID 93 (V): CA 62.312 62.312 59.393 2.919 RESID 93 (V): CB 33.710 33.710 36.451 -2.741 RESID 93 (V): H 8.786 8.786 8.343 0.443 RESID 94 (L): N 126.555 126.555 128.355 -1.800 RESID 94 (L): HA 4.848 4.848 4.980 -0.132 RESID 94 (L): CA 53.172 53.172 53.670 -0.498 RESID 94 (L): CB 44.312 44.312 44.136 0.176 RESID 94 (L): H 8.490 8.490 8.274 0.216 RESID 95 (I): N 125.964 125.964 127.048 -1.084 RESID 95 (I): HA 4.693 4.693 4.180 0.513 RESID 95 (I): CA 60.010 60.010 61.754 -1.744 RESID 95 (I): CB 39.219 39.219 39.049 0.170 RESID 95 (I): H 8.854 8.854 8.605 0.249 RESID 96 (A): N 128.118 128.118 127.127 0.991 RESID 96 (A): HA 4.485 4.485 5.208 -0.723 RESID 96 (A): CA 49.684 49.684 50.635 -0.951 RESID 96 (A): CB 20.032 20.032 21.429 -1.397 RESID 96 (A): H 8.740 8.740 8.153 0.587 RESID 97 (K): N 123.492 123.492 124.699 -1.207 RESID 97 (K): HA 4.382 4.382 4.729 -0.347 RESID 97 (K): CA 55.475 55.475 55.101 0.374 RESID 97 (K): CB 32.242 32.242 34.770 -2.528 RESID 97 (K): H 8.949 8.949 8.089 0.860 RESID 98 (V): N 126.648 126.648 124.426 2.222 RESID 98 (V): HA 4.416 4.416 4.977 -0.561 RESID 98 (V): CA 61.335 61.335 59.560 1.775 RESID 98 (V): CB 33.497 33.497 35.147 -1.650 RESID 98 (V): H 8.704 8.704 9.057 -0.353 RESID 99 (T): N 122.549 122.549 122.250 0.299 RESID 99 (T): HA 4.540 4.540 4.751 -0.211 RESID 99 (T): CA 59.065 59.065 60.751 -1.685 RESID 99 (T): CB 69.827 69.827 69.752 0.075 RESID 99 (T): H 8.824 8.824 8.285 0.539 RESID 100 (P): HA 3.500 3.500 4.471 -0.971 RESID 100 (P): CA 65.382 65.382 63.804 1.578 RESID 100 (P): CB 31.544 31.544 32.312 -0.768 RESID 101 (G): N 100.098 100.098 106.020 -5.922 RESID 101 (G): CA 44.242 44.242 45.049 -0.807 RESID 101 (G): H 7.772 7.772 8.015 -0.243 RESID 102 (V): N 116.731 116.731 122.578 -5.847 RESID 102 (V): HA 3.926 3.926 4.578 -0.652 RESID 102 (V): CA 62.173 62.173 61.353 0.820 RESID 102 (V): CB 33.149 33.149 34.107 -0.958 RESID 102 (V): H 8.178 8.178 8.071 0.107 RESID 103 (L): N 127.188 127.188 122.943 4.245 RESID 103 (L): HA 3.639 3.639 4.849 -1.210 RESID 103 (L): CA 54.289 54.289 53.837 0.452 RESID 103 (L): CB 42.847 42.847 45.271 -2.424 RESID 103 (L): H 8.235 8.235 8.277 -0.042 RESID 104 (E): N 124.772 124.772 124.302 0.470 RESID 104 (E): HA 4.117 4.117 4.204 -0.087 RESID 104 (E): CA 56.242 56.242 56.607 -0.365 RESID 104 (E): CB 30.707 30.707 30.051 0.656 RESID 104 (E): H 8.555 8.555 8.304 0.251 RESID 105 (H): N 119.321 119.321 120.534 -1.213 RESID 105 (H): CA 56.866 56.866 54.983 1.883 RESID 105 (H): CB 30.852 30.852 31.313 -0.461 RESID 105 (H): H 8.321 8.321 8.261 0.060 N HA C CA CB H RESID 24 (V): 1.803 -0.239 ----- 0.056 -0.627 0.451 RESID 25 (R): 2.100 -0.146 ----- -0.158 0.699 0.406 RESID 26 (L): -0.629 0.219 ----- -0.918 0.641 0.195 RESID 27 (Q): 1.101 0.074 ----- -1.278 1.046 0.075 RESID 28 (V): 3.584 -0.009 ----- 0.869 -0.994 0.250 RESID 29 (E): 1.446 0.081 ----- -1.012 -0.552 0.512 RESID 30 (G): -4.878 ----- ----- -1.047 ----- -0.214 RESID 31 (L): -3.227 0.028 ----- -0.857 -0.761 0.187 RESID 32 (S): -2.544 -0.389 ----- -0.767 -0.375 -0.446 RESID 33 (G): -4.206 ----- ----- -0.196 ----- 0.292 RESID 34 (Q): ----- -0.504 ----- 0.847 -0.175 ----- RESID 35 (L): -2.246 -0.489 ----- 1.409 0.324 -0.745 RESID 36 (E): -2.264 -0.660 ----- -0.110 -0.521 -1.220 RESID 37 (K): -2.821 -0.366 ----- 1.388 0.719 -0.019 RESID 38 (N): -1.105 -0.202 ----- -0.243 -0.249 0.612 RESID 39 (V): -2.917 -0.559 ----- 1.018 -0.233 -0.401 RESID 40 (R): -1.161 -0.133 ----- 0.089 -0.590 0.771 RESID 41 (A): -2.165 0.033 ----- 0.100 -0.607 -0.055 RESID 42 (Q): -2.694 -0.094 ----- -1.303 -0.075 -0.293 RESID 43 (L): -3.529 -0.109 ----- -1.320 -0.160 -0.380 RESID 44 (S): 3.188 -0.244 ----- 1.383 -0.903 -0.103 RESID 45 (T): -4.631 -0.044 ----- -0.714 -0.652 -0.259 RESID 46 (I): -1.671 0.135 ----- 1.184 0.232 -0.405 RESID 47 (E): 2.543 -0.010 ----- -0.961 0.602 0.197 RESID 48 (S): -1.378 -0.069 ----- -2.134 1.341 -0.047 RESID 49 (D): -1.262 0.254 ----- 0.252 2.313 0.021 RESID 50 (E): 0.683 -0.011 ----- -1.097 0.045 -0.253 RESID 51 (V): -2.633 -0.531 ----- 0.049 -0.860 0.244 RESID 52 (T): -0.090 -0.246 ----- -1.683 1.392 -0.155 RESID 53 (P): ----- 0.078 ----- -0.566 -3.327 ----- RESID 54 (D): 0.987 -0.238 ----- 0.737 -1.732 0.585 RESID 55 (R): ----- -0.318 ----- 0.233 -0.705 ----- RESID 56 (R): 1.616 -0.187 ----- 0.243 0.028 -0.367 RESID 57 (F): -2.060 -0.190 ----- 1.086 0.782 -0.171 RESID 58 (R): -4.614 -0.630 ----- 0.506 -0.087 -0.485 RESID 59 (A): -3.686 0.052 ----- -0.442 -0.466 -0.054 RESID 60 (R): -2.189 0.035 ----- -0.281 0.170 -0.427 RESID 61 (V): 0.398 -0.446 ----- 0.262 0.665 -0.087 RESID 62 (D): -1.822 -0.679 ----- 0.128 2.206 0.245 RESID 63 (D): -5.741 -0.219 ----- 0.292 0.138 -0.557 RESID 64 (A): -2.995 0.042 ----- -0.233 0.349 -0.518 RESID 65 (I): -3.733 -0.697 ----- 0.255 -0.184 0.208 RESID 66 (R): -3.624 -0.280 ----- 0.670 -0.521 0.115 RESID 67 (E): 0.346 -0.178 ----- -0.377 -0.141 -0.006 RESID 68 (G): -2.552 ----- ----- 0.195 ----- -0.257 RESID 69 (L): -5.132 -0.077 ----- 0.045 -1.098 -0.941 RESID 70 (K): 1.622 -1.165 ----- 1.036 -0.651 -0.053 RESID 71 (A): -2.368 -0.356 ----- 0.881 -0.519 -0.433 RESID 72 (L): -3.313 -0.124 ----- 0.067 0.727 -0.169 RESID 73 (G): -1.168 ----- ----- 0.207 ----- -0.021 RESID 74 (Y): 1.063 -0.625 ----- 1.661 -4.378 -0.452 RESID 75 (Y): 0.089 -0.430 ----- -0.966 -1.603 -0.188 RESID 76 (Q): 6.354 0.147 ----- 0.719 1.091 1.607 RESID 77 (P): ----- 0.452 ----- 0.288 2.185 ----- RESID 78 (T): -8.603 0.329 ----- -2.001 2.077 0.385 RESID 79 (I): -4.233 -0.156 ----- 0.789 1.455 0.667 RESID 80 (E): 0.335 0.174 ----- -0.029 0.879 -0.184 RESID 81 (F): 4.021 0.286 ----- 0.443 -0.821 0.583 RESID 82 (D): -2.388 -0.226 ----- -0.331 0.722 0.529 RESID 83 (L): 1.168 -0.366 ----- -0.256 -2.257 -0.036 RESID 84 (R): 2.991 -0.427 ----- 0.312 -2.438 -0.380 RESID 85 (P): ----- 0.134 ----- -3.452 -0.012 ----- RESID 86 (P): ----- -0.251 ----- 1.540 -0.567 ----- RESID 87 (P): ----- 0.146 ----- -0.926 0.189 ----- RESID 88 (K): 1.638 -0.486 ----- 1.009 -0.380 0.346 RESID 89 (K): -6.156 -0.243 ----- -0.622 0.970 -0.795 RESID 90 (G): 1.499 ----- ----- -1.663 ----- 0.910 RESID 91 (R): -2.962 -0.280 ----- -1.037 -0.289 0.182 RESID 92 (Q): 6.637 -0.422 ----- 0.114 -4.371 0.781 RESID 93 (V): 5.270 -0.062 ----- 2.919 -2.741 0.443 RESID 94 (L): -1.800 -0.132 ----- -0.498 0.176 0.216 RESID 95 (I): -1.084 0.513 ----- -1.744 0.170 0.249 RESID 96 (A): 0.991 -0.723 ----- -0.951 -1.397 0.587 RESID 97 (K): -1.207 -0.347 ----- 0.374 -2.528 0.860 RESID 98 (V): 2.222 -0.561 ----- 1.775 -1.650 -0.353 RESID 99 (T): 0.299 -0.211 ----- -1.685 0.075 0.539 RESID 100 (P): ----- -0.971 ----- 1.578 -0.768 ----- RESID 101 (G): -5.922 ----- ----- -0.807 ----- -0.243 RESID 102 (V): -5.847 -0.652 ----- 0.820 -0.958 0.107 RESID 103 (L): 4.245 -1.210 ----- 0.452 -2.424 -0.042 RESID 104 (E): 0.470 -0.087 ----- -0.365 0.656 0.251 RESID 105 (H): -1.213 ----- ----- 1.883 -0.461 0.060 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 74 Average Difference: 0.997 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 88 Average Difference: 0.187 +/- 0.361 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: 1.053 ppm Count: 83 Average Difference: 0.045 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 77 Average Difference: 0.311 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 74 Average Difference: -0.033 +/- 0.469 ppm