For BMRB entry 18230: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.502 0.255 RESID 2 (S): CA 57.482 57.482 58.522 -1.040 RESID 2 (S): CB 64.893 64.893 64.427 0.466 RESID 3 (E): N 123.948 123.948 122.773 1.175 RESID 3 (E): HA 4.125 4.125 4.060 0.065 RESID 3 (E): C 179.443 179.443 179.348 0.095 RESID 3 (E): CA 60.300 60.300 59.346 0.954 RESID 3 (E): CB 29.572 29.572 29.679 -0.107 RESID 3 (E): H 9.442 9.442 8.908 0.534 RESID 4 (L): N 120.236 120.236 120.869 -0.633 RESID 4 (L): HA 4.075 4.075 4.057 0.018 RESID 4 (L): CA 58.091 58.091 58.125 -0.034 RESID 4 (L): CB 42.502 42.502 41.577 0.925 RESID 4 (L): H 8.907 8.907 8.091 0.816 RESID 5 (E): N 119.034 119.034 118.546 0.488 RESID 5 (E): HA 3.968 3.968 3.973 -0.005 RESID 5 (E): C 179.234 179.234 178.962 0.272 RESID 5 (E): CA 60.140 60.140 60.066 0.074 RESID 5 (E): CB 29.416 29.416 29.488 -0.073 RESID 5 (E): H 8.296 8.296 8.591 -0.295 RESID 6 (T): N 116.586 116.586 117.010 -0.424 RESID 6 (T): HA 4.008 4.008 4.010 -0.002 RESID 6 (T): CA 66.397 66.397 66.501 -0.104 RESID 6 (T): CB 68.595 68.595 68.766 -0.171 RESID 6 (T): H 8.282 8.282 8.040 0.242 RESID 7 (A): N 126.275 126.275 124.626 1.649 RESID 7 (A): HA 4.183 4.183 4.092 0.091 RESID 7 (A): CA 55.613 55.613 55.100 0.513 RESID 7 (A): CB 17.940 17.940 18.252 -0.312 RESID 7 (A): H 8.141 8.141 8.145 -0.004 RESID 8 (M): N 117.071 117.071 118.087 -1.016 RESID 8 (M): HA 3.834 3.834 4.004 -0.170 RESID 8 (M): C 177.846 177.846 178.845 -0.999 RESID 8 (M): CA 60.757 60.757 59.693 1.064 RESID 8 (M): CB 34.012 34.012 32.527 1.485 RESID 8 (M): H 8.269 8.269 8.258 0.011 RESID 9 (E): N 117.667 117.667 118.812 -1.145 RESID 9 (E): HA 3.928 3.928 4.077 -0.149 RESID 9 (E): C 178.933 178.933 179.083 -0.150 RESID 9 (E): CA 59.863 59.863 59.764 0.099 RESID 9 (E): CB 29.261 29.261 29.499 -0.238 RESID 9 (E): H 8.105 8.105 8.666 -0.561 RESID 10 (T): N 118.326 118.326 118.038 0.288 RESID 10 (T): HA 4.075 4.075 4.083 -0.008 RESID 10 (T): CA 67.311 67.311 67.315 -0.004 RESID 10 (T): CB 67.934 67.934 68.454 -0.520 RESID 10 (T): H 8.407 8.407 8.209 0.198 RESID 11 (L): N 119.765 119.765 121.796 -2.031 RESID 11 (L): HA 3.928 3.928 4.068 -0.140 RESID 11 (L): C 180.896 180.896 178.948 1.948 RESID 11 (L): CA 59.281 59.281 58.407 0.874 RESID 11 (L): CB 41.600 41.600 41.354 0.246 RESID 11 (L): H 8.131 8.131 8.201 -0.070 RESID 12 (I): N 119.540 119.540 120.362 -0.822 RESID 12 (I): HA 3.955 3.955 3.816 0.139 RESID 12 (I): CA 65.732 65.732 65.825 -0.093 RESID 12 (I): CB 39.386 39.386 37.650 1.736 RESID 12 (I): H 7.715 7.715 8.486 -0.771 RESID 13 (N): N 121.587 121.587 118.127 3.460 RESID 13 (N): HA 4.531 4.531 4.531 -0.000 RESID 13 (N): C 178.867 178.867 178.115 0.752 RESID 13 (N): CA 56.429 56.429 56.190 0.239 RESID 13 (N): CB 38.062 38.062 38.249 -0.187 RESID 13 (N): H 9.040 9.040 8.456 0.584 RESID 14 (V): N 120.603 120.603 118.007 2.596 RESID 14 (V): HA 3.807 3.807 3.856 -0.049 RESID 14 (V): C 177.113 177.113 177.230 -0.117 RESID 14 (V): CA 66.508 66.508 66.206 0.302 RESID 14 (V): CB 31.597 31.597 31.019 0.578 RESID 14 (V): H 8.954 8.954 8.298 0.656 RESID 15 (F): N 117.585 117.585 122.614 -5.029 RESID 15 (F): HA 3.459 3.459 3.557 -0.098 RESID 15 (F): C 177.257 177.257 176.631 0.626 RESID 15 (F): CA 62.576 62.576 61.969 0.607 RESID 15 (F): CB 39.052 39.052 38.348 0.704 RESID 15 (F): H 6.956 6.956 8.451 -1.495 RESID 16 (H): N 115.204 115.204 119.792 -4.588 RESID 16 (H): HA 4.839 4.839 3.921 0.918 RESID 16 (H): CA 58.478 58.478 59.081 -0.603 RESID 16 (H): CB 28.920 28.920 29.639 -0.719 RESID 16 (H): H 7.736 7.736 8.623 -0.887 RESID 17 (A): N 123.201 123.201 121.829 1.372 RESID 17 (A): HA 4.036 4.036 3.805 0.231 RESID 17 (A): C 178.867 178.867 179.646 -0.779 RESID 17 (A): CA 54.145 54.145 54.929 -0.784 RESID 17 (A): CB 17.661 17.661 17.984 -0.323 RESID 17 (A): H 8.066 8.066 7.943 0.123 RESID 18 (H): N 113.974 113.974 116.647 -2.673 RESID 18 (H): HA 4.372 4.372 4.163 0.209 RESID 18 (H): C 175.568 175.568 177.563 -1.995 RESID 18 (H): CA 57.413 57.413 59.359 -1.946 RESID 18 (H): CB 32.753 32.753 30.124 2.629 RESID 18 (H): H 7.047 7.047 8.253 -1.206 RESID 19 (S): N 113.745 113.745 115.001 -1.256 RESID 19 (S): HA 3.658 3.658 4.139 -0.481 RESID 19 (S): CA 61.247 61.247 60.767 0.480 RESID 19 (S): CB 61.323 61.323 62.258 -0.935 RESID 19 (S): H 8.470 8.470 8.064 0.406 RESID 20 (G): N 111.711 111.711 108.837 2.874 RESID 20 (G): CA 45.382 45.382 45.797 -0.415 RESID 20 (G): H 7.739 7.739 7.493 0.246 RESID 21 (K): N 122.328 122.328 120.804 1.524 RESID 21 (K): HA 3.914 3.914 3.873 0.041 RESID 21 (K): C 177.192 177.192 177.145 0.047 RESID 21 (K): CA 59.337 59.337 58.189 1.148 RESID 21 (K): CB 32.688 32.688 32.641 0.047 RESID 21 (K): H 7.200 7.200 7.419 -0.219 RESID 22 (E): N 115.975 115.975 117.384 -1.409 RESID 22 (E): HA 4.657 4.657 4.381 0.276 RESID 22 (E): C 175.882 175.882 175.649 0.233 RESID 22 (E): CA 54.104 54.104 55.061 -0.957 RESID 22 (E): CB 33.003 33.003 32.703 0.300 RESID 22 (E): H 9.369 9.369 7.724 1.645 RESID 23 (G): CA 45.836 45.836 45.224 0.612 RESID 25 (K): HA 4.276 4.276 3.929 0.347 RESID 25 (K): CA 57.980 57.980 58.872 -0.892 RESID 25 (K): CB 31.208 31.208 32.479 -1.271 RESID 26 (Y): N 119.825 119.825 114.712 5.113 RESID 26 (Y): HA 4.705 4.705 4.802 -0.097 RESID 26 (Y): C 173.696 173.696 175.091 -1.395 RESID 26 (Y): CA 56.180 56.180 57.699 -1.519 RESID 26 (Y): CB 38.049 38.049 37.798 0.251 RESID 26 (Y): H 9.414 9.414 7.938 1.476 RESID 27 (K): N 114.922 114.922 120.008 -5.086 RESID 27 (K): HA 5.120 5.120 4.927 0.193 RESID 27 (K): C 174.678 174.678 174.527 0.151 RESID 27 (K): CA 54.990 54.990 54.851 0.139 RESID 27 (K): CB 38.841 38.841 36.652 2.189 RESID 27 (K): H 7.107 7.107 7.987 -0.880 RESID 28 (L): N 125.976 125.976 128.781 -2.805 RESID 28 (L): HA 5.184 5.184 5.035 0.149 RESID 28 (L): CA 52.775 52.775 52.833 -0.058 RESID 28 (L): CB 43.037 43.037 46.189 -3.152 RESID 28 (L): H 9.757 9.757 9.226 0.531 RESID 29 (S): N 121.025 121.025 120.660 0.365 RESID 29 (S): HA 4.558 4.558 4.831 -0.273 RESID 29 (S): C 174.338 174.338 175.360 -1.022 RESID 29 (S): CA 56.208 56.208 56.049 0.159 RESID 29 (S): CB 65.480 65.480 65.895 -0.415 RESID 29 (S): H 9.908 9.908 8.253 1.655 RESID 30 (K): N 120.385 120.385 123.166 -2.781 RESID 30 (K): HA 3.847 3.847 3.852 -0.005 RESID 30 (K): C 177.859 177.859 178.442 -0.583 RESID 30 (K): CA 61.302 61.302 61.050 0.252 RESID 30 (K): CB 32.011 32.011 32.464 -0.453 RESID 30 (K): H 8.845 8.845 9.135 -0.290 RESID 31 (K): N 118.358 118.358 116.827 1.531 RESID 31 (K): HA 3.901 3.901 4.051 -0.150 RESID 31 (K): CA 59.613 59.613 59.128 0.485 RESID 31 (K): CB 32.999 32.999 31.846 1.153 RESID 31 (K): H 7.924 7.924 8.304 -0.380 RESID 32 (E): N 119.355 119.355 120.362 -1.007 RESID 32 (E): HA 3.901 3.901 4.100 -0.199 RESID 32 (E): CA 58.838 58.838 59.137 -0.299 RESID 32 (E): CB 30.663 30.663 29.740 0.923 RESID 32 (E): H 7.502 7.502 7.534 -0.032 RESID 33 (L): N 119.533 119.533 117.563 1.970 RESID 33 (L): HA 3.908 3.908 4.081 -0.173 RESID 33 (L): C 177.571 177.571 178.713 -1.142 RESID 33 (L): CA 57.775 57.775 58.471 -0.696 RESID 33 (L): CB 41.489 41.489 41.104 0.385 RESID 33 (L): H 9.076 9.076 8.675 0.402 RESID 34 (K): N 119.251 119.251 119.407 -0.156 RESID 34 (K): HA 3.646 3.646 3.914 -0.268 RESID 34 (K): CA 60.583 60.583 59.354 1.229 RESID 34 (K): CB 32.065 32.065 31.972 0.093 RESID 34 (K): H 8.262 8.262 8.428 -0.166 RESID 35 (E): N 117.642 117.642 119.572 -1.930 RESID 35 (E): HA 3.995 3.995 4.130 -0.135 RESID 35 (E): C 178.776 178.776 178.880 -0.104 RESID 35 (E): CA 59.586 59.586 59.084 0.501 RESID 35 (E): CB 28.949 28.949 29.844 -0.895 RESID 35 (E): H 7.742 7.742 7.820 -0.078 RESID 36 (L): N 124.753 124.753 122.429 2.324 RESID 36 (L): HA 2.696 2.696 3.050 -0.354 RESID 36 (L): CA 59.697 59.697 57.228 2.469 RESID 36 (L): CB 41.968 41.968 41.746 0.222 RESID 36 (L): H 8.304 8.304 8.229 0.075 RESID 37 (L): N 119.058 119.058 117.900 1.158 RESID 37 (L): HA 3.727 3.727 3.985 -0.258 RESID 37 (L): CA 58.312 58.312 58.055 0.257 RESID 37 (L): CB 41.800 41.800 40.816 0.983 RESID 37 (L): H 8.684 8.684 8.369 0.315 RESID 38 (Q): N 114.728 114.728 116.528 -1.800 RESID 38 (Q): HA 3.941 3.941 4.264 -0.323 RESID 38 (Q): C 177.584 177.584 178.255 -0.671 RESID 38 (Q): CA 58.478 58.478 58.564 -0.086 RESID 38 (Q): CB 29.027 29.027 28.919 0.108 RESID 38 (Q): H 8.510 8.510 7.634 0.876 RESID 39 (T): N 110.419 110.419 110.431 -0.012 RESID 39 (T): HA 4.238 4.238 4.195 0.043 RESID 39 (T): C 176.341 176.341 175.826 0.515 RESID 39 (T): CA 64.874 64.874 64.928 -0.054 RESID 39 (T): CB 69.919 69.919 69.220 0.699 RESID 39 (T): H 7.863 7.863 8.069 -0.206 RESID 40 (E): N 117.514 117.514 120.838 -3.324 RESID 40 (E): HA 4.753 4.753 4.437 0.316 RESID 40 (E): C 177.807 177.807 176.826 0.981 RESID 40 (E): CA 56.482 56.482 57.366 -0.884 RESID 40 (E): CB 31.789 31.789 30.940 0.849 RESID 40 (E): H 8.468 8.468 8.175 0.293 RESID 41 (L): N 121.141 121.141 120.608 0.533 RESID 41 (L): HA 5.013 5.013 4.708 0.305 RESID 41 (L): CA 52.830 52.830 54.046 -1.216 RESID 41 (L): CB 43.623 43.623 43.384 0.239 RESID 41 (L): H 7.682 7.682 8.371 -0.689 RESID 42 (S): N 116.557 116.557 118.137 -1.580 RESID 42 (S): HA 4.055 4.055 4.472 -0.417 RESID 42 (S): C 176.537 176.537 176.414 0.123 RESID 42 (S): CA 61.552 61.552 60.274 1.278 RESID 42 (S): CB 62.783 62.783 64.223 -1.440 RESID 42 (S): H 8.186 8.186 8.855 -0.669 RESID 43 (G): N 111.517 111.517 110.752 0.765 RESID 43 (G): CA 46.047 46.047 46.875 -0.828 RESID 43 (G): H 8.880 8.880 8.789 0.091 RESID 44 (F): N 122.405 122.405 119.961 2.444 RESID 44 (F): HA 4.357 4.357 4.168 0.189 RESID 44 (F): C 176.851 176.851 177.521 -0.670 RESID 44 (F): CA 59.835 59.835 61.247 -1.412 RESID 44 (F): CB 39.620 39.620 38.648 0.972 RESID 44 (F): H 7.972 7.972 8.010 -0.038 RESID 45 (L): N 119.444 119.444 118.696 0.748 RESID 45 (L): HA 3.929 3.929 4.137 -0.208 RESID 45 (L): CA 56.263 56.263 56.974 -0.711 RESID 45 (L): CB 41.957 41.957 41.232 0.725 RESID 45 (L): H 8.148 8.148 7.733 0.415 RESID 46 (D): N 120.023 120.023 120.387 -0.364 RESID 46 (D): HA 4.376 4.376 4.401 -0.025 RESID 46 (D): CA 55.682 55.682 56.853 -1.171 RESID 46 (D): CB 40.788 40.788 40.863 -0.075 RESID 46 (D): H 8.307 8.307 8.584 -0.277 RESID 47 (A): N 121.156 121.156 122.401 -1.245 RESID 47 (A): HA 4.156 4.156 4.062 0.094 RESID 47 (A): CA 52.913 52.913 54.556 -1.643 RESID 47 (A): CB 18.654 18.654 18.213 0.441 RESID 47 (A): H 7.606 7.606 7.947 -0.341 RESID 48 (Q): N 116.408 116.408 116.651 -0.243 RESID 48 (Q): HA 4.136 4.136 4.138 -0.002 RESID 48 (Q): C 175.882 175.882 177.465 -1.583 RESID 48 (Q): CA 55.362 55.362 56.532 -1.170 RESID 48 (Q): CB 28.482 28.482 28.868 -0.386 RESID 48 (Q): H 7.665 7.665 7.883 -0.218 RESID 49 (K): HA 4.129 4.129 3.968 0.161 RESID 49 (K): CA 56.706 56.706 58.285 -1.579 RESID 49 (K): CB 32.298 32.298 31.352 0.946 RESID 50 (D): N 118.824 118.824 120.124 -1.300 RESID 50 (D): HA 4.548 4.548 4.660 -0.112 RESID 50 (D): CA 53.965 53.965 54.303 -0.338 RESID 50 (D): CB 42.035 42.035 41.322 0.713 RESID 50 (D): H 7.982 7.982 7.972 0.010 RESID 51 (V): N 121.055 121.055 120.000 1.055 RESID 51 (V): HA 3.951 3.951 3.926 0.025 RESID 51 (V): CA 63.656 63.656 64.922 -1.266 RESID 51 (V): CB 32.000 32.000 32.131 -0.131 RESID 51 (V): H 8.231 8.231 8.266 -0.035 RESID 52 (D): N 121.189 121.189 119.638 1.551 RESID 52 (D): HA 4.759 4.759 4.608 0.151 RESID 52 (D): C 176.367 176.367 177.043 -0.676 RESID 52 (D): CA 53.716 53.716 54.952 -1.236 RESID 52 (D): CB 40.399 40.399 39.455 0.944 RESID 52 (D): H 8.410 8.410 8.669 -0.259 RESID 53 (A): N 123.582 123.582 123.377 0.205 RESID 53 (A): HA 3.932 3.932 4.049 -0.117 RESID 53 (A): C 179.208 179.208 178.705 0.503 RESID 53 (A): CA 55.267 55.267 55.204 0.063 RESID 53 (A): CB 19.157 19.157 18.596 0.561 RESID 53 (A): H 7.755 7.755 7.382 0.373 RESID 54 (V): N 116.235 116.235 118.350 -2.115 RESID 54 (V): HA 3.455 3.455 3.642 -0.187 RESID 54 (V): C 176.432 176.432 176.830 -0.398 RESID 54 (V): CA 66.244 66.244 66.255 -0.011 RESID 54 (V): CB 30.764 30.764 31.850 -1.086 RESID 54 (V): H 8.300 8.300 7.735 0.565 RESID 55 (D): N 120.594 120.594 119.192 1.402 RESID 55 (D): HA 4.155 4.155 4.332 -0.177 RESID 55 (D): CA 57.584 57.584 57.827 -0.243 RESID 55 (D): CB 40.830 40.830 40.187 0.643 RESID 55 (D): H 7.684 7.684 8.443 -0.759 RESID 56 (K): N 119.178 119.178 120.165 -0.987 RESID 56 (K): HA 3.928 3.928 4.054 -0.126 RESID 56 (K): C 178.697 178.697 179.331 -0.634 RESID 56 (K): CA 59.503 59.503 59.381 0.122 RESID 56 (K): CB 32.290 32.290 32.591 -0.301 RESID 56 (K): H 7.638 7.638 8.001 -0.363 RESID 57 (V): N 119.870 119.870 119.358 0.512 RESID 57 (V): HA 3.724 3.724 3.757 -0.033 RESID 57 (V): C 177.558 177.558 178.327 -0.769 RESID 57 (V): CA 65.926 65.926 66.589 -0.663 RESID 57 (V): CB 31.147 31.147 31.766 -0.619 RESID 57 (V): H 7.928 7.928 8.338 -0.410 RESID 58 (M): N 118.736 118.736 118.763 -0.027 RESID 58 (M): HA 3.928 3.928 4.176 -0.248 RESID 58 (M): C 177.021 177.021 177.757 -0.736 RESID 58 (M): CA 58.534 58.534 58.796 -0.262 RESID 58 (M): CB 32.065 32.065 31.997 0.068 RESID 58 (M): H 8.443 8.443 8.474 -0.031 RESID 59 (K): N 116.214 116.214 118.744 -2.530 RESID 59 (K): HA 3.968 3.968 3.954 0.014 RESID 59 (K): C 178.893 178.893 178.102 0.791 RESID 59 (K): CA 58.866 58.866 59.417 -0.551 RESID 59 (K): CB 32.065 32.065 31.939 0.126 RESID 59 (K): H 7.629 7.629 7.847 -0.218 RESID 60 (E): N 117.288 117.288 118.160 -0.872 RESID 60 (E): HA 4.035 4.035 4.159 -0.124 RESID 60 (E): C 178.173 178.173 178.098 0.075 RESID 60 (E): CA 58.229 58.229 58.354 -0.125 RESID 60 (E): CB 29.806 29.806 29.575 0.231 RESID 60 (E): H 7.599 7.599 7.830 -0.231 RESID 61 (L): N 116.163 116.163 116.776 -0.613 RESID 61 (L): HA 4.370 4.370 4.144 0.226 RESID 61 (L): C 178.893 178.893 178.129 0.764 RESID 61 (L): CA 55.239 55.239 56.594 -1.355 RESID 61 (L): CB 43.941 43.941 42.310 1.631 RESID 61 (L): H 8.060 8.060 7.327 0.733 RESID 62 (D): N 116.934 116.934 118.679 -1.745 RESID 62 (D): HA 4.666 4.666 4.936 -0.270 RESID 62 (D): CA 53.245 53.245 53.664 -0.419 RESID 62 (D): CB 39.009 39.009 39.456 -0.447 RESID 62 (D): H 8.012 8.012 8.154 -0.142 RESID 63 (E): N 129.388 129.388 124.294 5.094 RESID 63 (E): HA 4.022 4.022 3.988 0.034 RESID 63 (E): C 177.519 177.519 177.879 -0.360 RESID 63 (E): CA 58.672 58.672 58.761 -0.089 RESID 63 (E): CB 30.507 30.507 29.898 0.609 RESID 63 (E): H 8.356 8.356 8.616 -0.260 RESID 64 (N): N 112.751 112.751 116.603 -3.852 RESID 64 (N): HA 4.733 4.733 4.512 0.221 RESID 64 (N): C 176.498 176.498 176.309 0.189 RESID 64 (N): CA 51.889 51.889 54.319 -2.430 RESID 64 (N): CB 37.172 37.172 39.188 -2.016 RESID 64 (N): H 7.997 7.997 7.809 0.188 RESID 65 (G): N 109.265 109.265 107.882 1.383 RESID 65 (G): CA 47.403 47.403 45.421 1.982 RESID 65 (G): H 7.552 7.552 8.488 -0.936 RESID 66 (D): N 119.331 119.331 121.001 -1.670 RESID 66 (D): HA 4.532 4.532 4.603 -0.071 RESID 66 (D): CA 53.190 53.190 52.928 0.262 RESID 66 (D): CB 40.243 40.243 40.794 -0.551 RESID 66 (D): H 8.124 8.124 8.197 -0.073 RESID 67 (G): N 113.348 113.348 108.768 4.580 RESID 67 (G): CA 45.604 45.604 45.648 -0.044 RESID 67 (G): H 10.285 10.285 9.194 1.091 RESID 68 (E): N 117.060 117.060 118.405 -1.345 RESID 68 (E): HA 4.801 4.801 4.807 -0.006 RESID 68 (E): C 175.176 175.176 174.886 0.290 RESID 68 (E): CA 54.510 54.510 54.724 -0.214 RESID 68 (E): CB 36.223 36.223 32.969 3.254 RESID 68 (E): H 7.732 7.732 8.888 -1.156 RESID 69 (V): N 125.264 125.264 121.076 4.188 RESID 69 (V): HA 5.240 5.240 4.718 0.522 RESID 69 (V): C 175.961 175.961 175.291 0.670 RESID 69 (V): CA 61.144 61.144 60.639 0.505 RESID 69 (V): CB 33.685 33.685 32.952 0.733 RESID 69 (V): H 9.392 9.392 8.851 0.541 RESID 70 (D): N 129.378 129.378 126.121 3.257 RESID 70 (D): HA 5.161 5.161 5.000 0.161 RESID 70 (D): C 175.032 175.032 176.904 -1.872 RESID 70 (D): CA 52.415 52.415 52.162 0.253 RESID 70 (D): CB 41.839 41.839 43.586 -1.747 RESID 70 (D): H 9.112 9.112 9.068 0.044 RESID 71 (F): N 118.452 118.452 123.270 -4.818 RESID 71 (F): HA 2.913 2.913 3.065 -0.152 RESID 71 (F): C 176.576 176.576 176.757 -0.181 RESID 71 (F): CA 63.434 63.434 60.768 2.666 RESID 71 (F): CB 39.231 39.231 38.729 0.502 RESID 71 (F): H 8.948 8.948 8.895 0.053 RESID 72 (Q): N 116.934 116.934 117.777 -0.843 RESID 72 (Q): HA 3.688 3.688 3.832 -0.144 RESID 72 (Q): C 178.056 178.056 178.251 -0.195 RESID 72 (Q): CA 59.593 59.593 59.772 -0.179 RESID 72 (Q): CB 28.164 28.164 27.866 0.298 RESID 72 (Q): H 8.012 8.012 8.687 -0.675 RESID 73 (E): N 120.208 120.208 120.723 -0.515 RESID 73 (E): HA 4.066 4.066 4.051 0.015 RESID 73 (E): CA 58.506 58.506 59.685 -1.179 RESID 73 (E): CB 30.117 30.117 29.394 0.723 RESID 73 (E): H 8.308 8.308 7.722 0.586 RESID 74 (Y): N 121.623 121.623 121.731 -0.108 RESID 74 (Y): HA 4.089 4.089 4.190 -0.101 RESID 74 (Y): C 176.485 176.485 177.649 -1.164 RESID 74 (Y): CA 59.475 59.475 61.669 -2.194 RESID 74 (Y): CB 38.006 38.006 38.785 -0.779 RESID 74 (Y): H 8.339 8.339 8.640 -0.301 RESID 75 (V): N 120.827 120.827 119.549 1.278 RESID 75 (V): HA 2.874 2.874 3.695 -0.821 RESID 75 (V): C 176.563 176.563 177.993 -1.430 RESID 75 (V): CA 66.354 66.354 66.997 -0.643 RESID 75 (V): CB 30.651 30.651 31.583 -0.932 RESID 75 (V): H 8.088 8.088 8.404 -0.316 RESID 76 (V): N 120.216 120.216 118.178 2.038 RESID 76 (V): HA 3.415 3.415 3.703 -0.288 RESID 76 (V): C 178.645 178.645 177.578 1.067 RESID 76 (V): CA 66.858 66.858 66.381 0.477 RESID 76 (V): CB 31.300 31.300 31.061 0.239 RESID 76 (V): H 7.132 7.132 7.941 -0.809 RESID 77 (L): N 120.900 120.900 121.644 -0.744 RESID 77 (L): HA 4.028 4.028 3.935 0.093 RESID 77 (L): C 177.362 177.362 178.306 -0.944 RESID 77 (L): CA 57.675 57.675 58.243 -0.569 RESID 77 (L): CB 40.555 40.555 41.419 -0.864 RESID 77 (L): H 6.860 6.860 7.893 -1.033 RESID 78 (V): N 116.991 116.991 116.640 0.351 RESID 78 (V): HA 3.123 3.123 3.526 -0.403 RESID 78 (V): C 179.142 179.142 177.721 1.421 RESID 78 (V): CA 66.828 66.828 65.135 1.693 RESID 78 (V): CB 31.301 31.301 30.260 1.041 RESID 78 (V): H 7.519 7.519 7.919 -0.400 RESID 79 (A): N 124.679 124.679 123.297 1.382 RESID 79 (A): HA 3.687 3.687 4.043 -0.356 RESID 79 (A): C 178.213 178.213 179.005 -0.792 RESID 79 (A): CA 56.008 56.008 54.924 1.084 RESID 79 (A): CB 17.817 17.817 18.202 -0.385 RESID 79 (A): H 8.964 8.964 8.132 0.832 RESID 80 (A): N 120.376 120.376 121.440 -1.064 RESID 80 (A): HA 4.034 4.034 4.069 -0.035 RESID 80 (A): C 181.852 181.852 179.642 2.210 RESID 80 (A): CA 55.283 55.283 54.993 0.290 RESID 80 (A): CB 17.800 17.800 18.332 -0.532 RESID 80 (A): H 7.794 7.794 8.382 -0.588 RESID 81 (L): N 119.275 119.275 118.529 0.746 RESID 81 (L): HA 4.040 4.040 4.027 0.013 RESID 81 (L): C 179.168 179.168 179.368 -0.200 RESID 81 (L): CA 57.345 57.345 58.072 -0.727 RESID 81 (L): CB 41.645 41.645 40.977 0.668 RESID 81 (L): H 8.494 8.494 8.313 0.181 RESID 82 (T): N 119.781 119.781 116.308 3.473 RESID 82 (T): HA 3.800 3.800 3.919 -0.119 RESID 82 (T): CA 68.473 68.473 66.603 1.870 RESID 82 (T): CB 67.796 67.796 68.164 -0.368 RESID 82 (T): H 8.418 8.418 7.930 0.488 RESID 83 (V): N 122.419 122.419 121.602 0.817 RESID 83 (V): HA 3.702 3.702 3.716 -0.014 RESID 83 (V): C 177.781 177.781 176.948 0.833 RESID 83 (V): CA 67.311 67.311 65.929 1.382 RESID 83 (V): CB 31.675 31.675 31.405 0.270 RESID 83 (V): H 8.164 8.164 8.261 -0.097 RESID 84 (A): N 121.470 121.470 121.775 -0.305 RESID 84 (A): HA 4.148 4.148 4.102 0.046 RESID 84 (A): C 180.032 180.032 179.408 0.624 RESID 84 (A): CA 55.105 55.105 55.175 -0.070 RESID 84 (A): CB 17.798 17.798 17.826 -0.028 RESID 84 (A): H 7.877 7.877 8.372 -0.495 RESID 85 (C): N 117.473 117.473 119.613 -2.140 RESID 85 (C): HA 4.424 4.424 4.246 0.178 RESID 85 (C): C 176.092 176.092 176.661 -0.569 RESID 85 (C): CA 57.980 57.980 62.881 -4.901 RESID 85 (C): CB 40.555 40.555 26.038 14.517 RESID 85 (C): H 8.370 8.370 8.279 0.091 RESID 86 (N): N 119.886 119.886 118.926 0.960 RESID 86 (N): HA 4.236 4.236 4.486 -0.250 RESID 86 (N): CA 57.260 57.260 57.053 0.207 RESID 86 (N): CB 39.678 39.678 38.461 1.217 RESID 87 (N): N 117.136 117.136 118.570 -1.434 RESID 87 (N): HA 4.400 4.400 4.568 -0.168 RESID 87 (N): CA 55.032 55.032 56.128 -1.096 RESID 87 (N): CB 37.829 37.829 38.084 -0.255 RESID 87 (N): H 8.136 8.136 8.426 -0.290 RESID 88 (F): N 119.001 119.001 121.695 -2.694 RESID 88 (F): HA 4.290 4.290 4.345 -0.055 RESID 88 (F): CA 59.697 59.697 61.324 -1.627 RESID 88 (F): CB 39.206 39.206 39.225 -0.019 RESID 88 (F): H 7.865 7.865 8.159 -0.294 RESID 89 (F): N 118.050 118.050 118.673 -0.623 RESID 89 (F): HA 4.210 4.210 4.145 0.065 RESID 89 (F): CA 59.500 59.500 61.165 -1.665 RESID 89 (F): CB 39.487 39.487 39.462 0.025 RESID 89 (F): H 7.924 7.924 8.304 -0.380 RESID 90 (W): N 119.104 119.104 120.228 -1.124 RESID 90 (W): HA 4.476 4.476 4.429 0.047 RESID 90 (W): CA 57.688 57.688 58.797 -1.109 RESID 90 (W): CB 29.494 29.494 30.507 -1.013 RESID 90 (W): H 7.848 7.848 8.262 -0.414 RESID 91 (E): N 120.457 120.457 117.240 3.217 RESID 91 (E): HA 4.129 4.129 4.574 -0.445 RESID 91 (E): CA 57.039 57.039 55.160 1.879 RESID 91 (E): CB 30.033 30.033 31.000 -0.967 RESID 91 (E): H 7.816 7.816 8.001 -0.185 RESID 92 (N): N 125.418 125.418 119.938 5.480 RESID 92 (N): HA 4.410 4.410 4.105 0.305 RESID 92 (N): CA 54.731 54.731 55.312 -0.581 RESID 92 (N): CB 41.074 41.074 38.835 2.239 RESID 92 (N): H 7.846 7.846 8.725 -0.879 N HA C CA CB H RESID 3 (E): 1.175 0.065 0.095 0.954 -0.107 0.534 RESID 4 (L): -0.633 0.018 ----- -0.034 0.925 0.816 RESID 5 (E): 0.488 -0.005 0.272 0.074 -0.073 -0.295 RESID 6 (T): -0.424 -0.002 ----- -0.104 -0.171 0.242 RESID 7 (A): 1.649 0.091 ----- 0.513 -0.312 -0.004 RESID 8 (M): -1.016 -0.170 -0.999 1.064 1.485 0.011 RESID 9 (E): -1.145 -0.149 -0.150 0.099 -0.238 -0.561 RESID 10 (T): 0.288 -0.008 ----- -0.004 -0.520 0.198 RESID 11 (L): -2.031 -0.140 1.948 0.874 0.246 -0.070 RESID 12 (I): -0.822 0.139 ----- -0.093 1.736 -0.771 RESID 13 (N): 3.460 -0.000 0.752 0.239 -0.187 0.584 RESID 14 (V): 2.596 -0.049 -0.117 0.302 0.578 0.656 RESID 15 (F): -5.029 -0.098 0.626 0.607 0.704 -1.495 RESID 16 (H): -4.588 0.918 ----- -0.603 -0.719 -0.887 RESID 17 (A): 1.372 0.231 -0.779 -0.784 -0.323 0.123 RESID 18 (H): -2.673 0.209 -1.995 -1.946 2.629 -1.206 RESID 19 (S): -1.256 -0.481 ----- 0.480 -0.935 0.406 RESID 20 (G): 2.874 ----- ----- -0.415 ----- 0.246 RESID 21 (K): 1.524 0.041 0.047 1.148 0.047 -0.219 RESID 22 (E): -1.409 0.276 0.233 -0.957 0.300 1.645 RESID 23 (G): ----- ----- ----- 0.612 ----- ----- RESID 25 (K): ----- 0.347 ----- -0.892 -1.271 ----- RESID 26 (Y): 5.113 -0.097 -1.395 -1.519 0.251 1.476 RESID 27 (K): -5.086 0.193 0.151 0.139 2.189 -0.880 RESID 28 (L): -2.805 0.149 ----- -0.058 -3.152 0.531 RESID 29 (S): 0.365 -0.273 -1.022 0.159 -0.415 1.655 RESID 30 (K): -2.781 -0.005 -0.583 0.252 -0.453 -0.290 RESID 31 (K): 1.531 -0.150 ----- 0.485 1.153 -0.380 RESID 32 (E): -1.007 -0.199 ----- -0.299 0.923 -0.032 RESID 33 (L): 1.970 -0.173 -1.142 -0.696 0.385 0.402 RESID 34 (K): -0.156 -0.268 ----- 1.229 0.093 -0.166 RESID 35 (E): -1.930 -0.135 -0.104 0.501 -0.895 -0.078 RESID 36 (L): 2.324 -0.354 ----- 2.469 0.222 0.075 RESID 37 (L): 1.158 -0.258 ----- 0.257 0.983 0.315 RESID 38 (Q): -1.800 -0.323 -0.671 -0.086 0.108 0.876 RESID 39 (T): -0.012 0.043 0.515 -0.054 0.699 -0.206 RESID 40 (E): -3.324 0.316 0.981 -0.884 0.849 0.293 RESID 41 (L): 0.533 0.305 ----- -1.216 0.239 -0.689 RESID 42 (S): -1.580 -0.417 0.123 1.278 -1.440 -0.669 RESID 43 (G): 0.765 ----- ----- -0.828 ----- 0.091 RESID 44 (F): 2.444 0.189 -0.670 -1.412 0.972 -0.038 RESID 45 (L): 0.748 -0.208 ----- -0.711 0.725 0.415 RESID 46 (D): -0.364 -0.025 ----- -1.171 -0.075 -0.277 RESID 47 (A): -1.245 0.094 ----- -1.643 0.441 -0.341 RESID 48 (Q): -0.243 -0.002 -1.583 -1.170 -0.386 -0.218 RESID 49 (K): ----- 0.161 ----- -1.579 0.946 ----- RESID 50 (D): -1.300 -0.112 ----- -0.338 0.713 0.010 RESID 51 (V): 1.055 0.025 ----- -1.266 -0.131 -0.035 RESID 52 (D): 1.551 0.151 -0.676 -1.236 0.944 -0.259 RESID 53 (A): 0.205 -0.117 0.503 0.063 0.561 0.373 RESID 54 (V): -2.115 -0.187 -0.398 -0.011 -1.086 0.565 RESID 55 (D): 1.402 -0.177 ----- -0.243 0.643 -0.759 RESID 56 (K): -0.987 -0.126 -0.634 0.122 -0.301 -0.363 RESID 57 (V): 0.512 -0.033 -0.769 -0.663 -0.619 -0.410 RESID 58 (M): -0.027 -0.248 -0.736 -0.262 0.068 -0.031 RESID 59 (K): -2.530 0.014 0.791 -0.551 0.126 -0.218 RESID 60 (E): -0.872 -0.124 0.075 -0.125 0.231 -0.231 RESID 61 (L): -0.613 0.226 0.764 -1.355 1.631 0.733 RESID 62 (D): -1.745 -0.270 ----- -0.419 -0.447 -0.142 RESID 63 (E): 5.094 0.034 -0.360 -0.089 0.609 -0.260 RESID 64 (N): -3.852 0.221 0.189 -2.430 -2.016 0.188 RESID 65 (G): 1.383 ----- ----- 1.982 ----- -0.936 RESID 66 (D): -1.670 -0.071 ----- 0.262 -0.551 -0.073 RESID 67 (G): 4.580 ----- ----- -0.044 ----- 1.091 RESID 68 (E): -1.345 -0.006 0.290 -0.214 3.254 -1.156 RESID 69 (V): 4.188 0.522 0.670 0.505 0.733 0.541 RESID 70 (D): 3.257 0.161 -1.872 0.253 -1.747 0.044 RESID 71 (F): -4.818 -0.152 -0.181 2.666 0.502 0.053 RESID 72 (Q): -0.843 -0.144 -0.195 -0.179 0.298 -0.675 RESID 73 (E): -0.515 0.015 ----- -1.179 0.723 0.586 RESID 74 (Y): -0.108 -0.101 -1.164 -2.194 -0.779 -0.301 RESID 75 (V): 1.278 -0.821 -1.430 -0.643 -0.932 -0.316 RESID 76 (V): 2.038 -0.288 1.067 0.477 0.239 -0.809 RESID 77 (L): -0.744 0.093 -0.944 -0.569 -0.864 -1.033 RESID 78 (V): 0.351 -0.403 1.421 1.693 1.041 -0.400 RESID 79 (A): 1.382 -0.356 -0.792 1.084 -0.385 0.832 RESID 80 (A): -1.064 -0.035 2.210 0.290 -0.532 -0.588 RESID 81 (L): 0.746 0.013 -0.200 -0.727 0.668 0.181 RESID 82 (T): 3.473 -0.119 ----- 1.870 -0.368 0.488 RESID 83 (V): 0.817 -0.014 0.833 1.382 0.270 -0.097 RESID 84 (A): -0.305 0.046 0.624 -0.070 -0.028 -0.495 RESID 85 (C): -2.140 0.178 -0.569 -4.901 14.517 0.091 RESID 86 (N): 0.960 -0.250 ----- 0.207 1.217 ----- RESID 87 (N): -1.434 -0.168 ----- -1.096 -0.255 -0.290 RESID 88 (F): -2.694 -0.055 ----- -1.627 -0.019 -0.294 RESID 89 (F): -0.623 0.065 ----- -1.665 0.025 -0.380 RESID 90 (W): -1.124 0.047 ----- -1.109 -1.013 -0.414 RESID 91 (E): 3.217 -0.445 ----- 1.879 -0.967 -0.185 RESID 92 (N): 5.480 0.305 ----- -0.581 2.239 -0.879 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 86 Average Difference: 0.017 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 95 Average Difference: -0.006 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 51 Average Difference: 0.136 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 90 Average Difference: 0.195 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.858 ppm Count: 85 Average Difference: -0.316 +/- 1.842 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 85 Average Difference: 0.052 +/- 0.602 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.421 0.336 RESID 2 (S): CA 57.482 57.482 58.159 -0.677 RESID 2 (S): CB 64.893 64.893 63.992 0.901 RESID 3 (E): N 123.948 123.948 122.856 1.092 RESID 3 (E): HA 4.125 4.125 4.043 0.082 RESID 3 (E): C 179.443 179.443 178.217 1.226 RESID 3 (E): CA 60.300 60.300 59.272 1.028 RESID 3 (E): CB 29.572 29.572 29.441 0.131 RESID 3 (E): H 9.442 9.442 8.609 0.833 RESID 4 (L): N 120.236 120.236 120.043 0.193 RESID 4 (L): HA 4.075 4.075 3.980 0.095 RESID 4 (L): CA 58.091 58.091 58.218 -0.127 RESID 4 (L): CB 42.502 42.502 42.027 0.475 RESID 4 (L): H 8.907 8.907 7.937 0.970 RESID 5 (E): N 119.034 119.034 118.148 0.886 RESID 5 (E): HA 3.968 3.968 3.985 -0.017 RESID 5 (E): C 179.234 179.234 178.669 0.565 RESID 5 (E): CA 60.140 60.140 59.755 0.385 RESID 5 (E): CB 29.416 29.416 29.301 0.115 RESID 5 (E): H 8.296 8.296 8.550 -0.254 RESID 6 (T): N 116.586 116.586 116.801 -0.215 RESID 6 (T): HA 4.008 4.008 4.056 -0.048 RESID 6 (T): CA 66.397 66.397 66.622 -0.225 RESID 6 (T): CB 68.595 68.595 68.287 0.309 RESID 6 (T): H 8.282 8.282 8.181 0.101 RESID 7 (A): N 126.275 126.275 124.767 1.508 RESID 7 (A): HA 4.183 4.183 4.128 0.055 RESID 7 (A): CA 55.613 55.613 55.015 0.598 RESID 7 (A): CB 17.940 17.940 18.167 -0.227 RESID 7 (A): H 8.141 8.141 8.119 0.022 RESID 8 (M): N 117.071 117.071 118.109 -1.038 RESID 8 (M): HA 3.834 3.834 4.002 -0.168 RESID 8 (M): C 177.846 177.846 178.855 -1.009 RESID 8 (M): CA 60.757 60.757 59.700 1.057 RESID 8 (M): CB 34.012 34.012 32.529 1.482 RESID 8 (M): H 8.269 8.269 8.246 0.023 RESID 9 (E): N 117.667 117.667 118.752 -1.085 RESID 9 (E): HA 3.928 3.928 4.054 -0.126 RESID 9 (E): C 178.933 178.933 179.200 -0.267 RESID 9 (E): CA 59.863 59.863 59.814 0.049 RESID 9 (E): CB 29.261 29.261 29.475 -0.214 RESID 9 (E): H 8.105 8.105 8.729 -0.624 RESID 10 (T): N 118.326 118.326 117.676 0.650 RESID 10 (T): HA 4.075 4.075 4.105 -0.030 RESID 10 (T): CA 67.311 67.311 66.715 0.596 RESID 10 (T): CB 67.934 67.934 68.454 -0.520 RESID 10 (T): H 8.407 8.407 8.197 0.210 RESID 11 (L): N 119.765 119.765 121.876 -2.111 RESID 11 (L): HA 3.928 3.928 4.109 -0.181 RESID 11 (L): C 180.896 180.896 179.261 1.635 RESID 11 (L): CA 59.281 59.281 58.391 0.890 RESID 11 (L): CB 41.600 41.600 41.344 0.256 RESID 11 (L): H 8.131 8.131 8.331 -0.200 RESID 12 (I): N 119.540 119.540 120.374 -0.834 RESID 12 (I): HA 3.955 3.955 3.834 0.121 RESID 12 (I): CA 65.732 65.732 65.843 -0.111 RESID 12 (I): CB 39.386 39.386 37.661 1.724 RESID 12 (I): H 7.715 7.715 8.486 -0.771 RESID 13 (N): N 121.587 121.587 118.596 2.991 RESID 13 (N): HA 4.531 4.531 4.537 -0.006 RESID 13 (N): C 178.867 178.867 178.288 0.579 RESID 13 (N): CA 56.429 56.429 56.208 0.221 RESID 13 (N): CB 38.062 38.062 38.257 -0.195 RESID 13 (N): H 9.040 9.040 8.463 0.577 RESID 14 (V): N 120.603 120.603 117.501 3.102 RESID 14 (V): HA 3.807 3.807 3.831 -0.024 RESID 14 (V): C 177.113 177.113 177.317 -0.204 RESID 14 (V): CA 66.508 66.508 66.251 0.257 RESID 14 (V): CB 31.597 31.597 31.595 0.002 RESID 14 (V): H 8.954 8.954 8.257 0.697 RESID 15 (F): N 117.585 117.585 121.544 -3.959 RESID 15 (F): HA 3.459 3.459 3.551 -0.092 RESID 15 (F): C 177.257 177.257 176.459 0.798 RESID 15 (F): CA 62.576 62.576 61.875 0.701 RESID 15 (F): CB 39.052 39.052 38.664 0.388 RESID 15 (F): H 6.956 6.956 8.323 -1.367 RESID 16 (H): N 115.204 115.204 119.867 -4.663 RESID 16 (H): HA 4.839 4.839 3.867 0.972 RESID 16 (H): CA 58.478 58.478 59.662 -1.184 RESID 16 (H): CB 28.920 28.920 30.019 -1.099 RESID 16 (H): H 7.736 7.736 8.574 -0.838 RESID 17 (A): N 123.201 123.201 122.121 1.080 RESID 17 (A): HA 4.036 4.036 3.856 0.180 RESID 17 (A): C 178.867 178.867 179.656 -0.789 RESID 17 (A): CA 54.145 54.145 55.044 -0.899 RESID 17 (A): CB 17.661 17.661 18.120 -0.459 RESID 17 (A): H 8.066 8.066 8.036 0.030 RESID 18 (H): N 113.974 113.974 117.116 -3.142 RESID 18 (H): HA 4.372 4.372 4.156 0.216 RESID 18 (H): C 175.568 175.568 177.753 -2.185 RESID 18 (H): CA 57.413 57.413 59.754 -2.341 RESID 18 (H): CB 32.753 32.753 29.633 3.120 RESID 18 (H): H 7.047 7.047 8.289 -1.242 RESID 19 (S): N 113.745 113.745 114.771 -1.026 RESID 19 (S): HA 3.658 3.658 4.061 -0.403 RESID 19 (S): CA 61.247 61.247 60.538 0.709 RESID 19 (S): CB 61.323 61.323 62.279 -0.955 RESID 19 (S): H 8.470 8.470 8.000 0.470 RESID 20 (G): N 111.711 111.711 108.620 3.091 RESID 20 (G): CA 45.382 45.382 45.586 -0.204 RESID 20 (G): H 7.739 7.739 7.454 0.285 RESID 21 (K): N 122.328 122.328 120.421 1.907 RESID 21 (K): HA 3.914 3.914 3.915 -0.001 RESID 21 (K): C 177.192 177.192 177.077 0.115 RESID 21 (K): CA 59.337 59.337 58.146 1.191 RESID 21 (K): CB 32.688 32.688 32.660 0.028 RESID 21 (K): H 7.200 7.200 7.446 -0.246 RESID 22 (E): N 115.975 115.975 117.341 -1.366 RESID 22 (E): HA 4.657 4.657 4.419 0.238 RESID 22 (E): C 175.882 175.882 175.950 -0.068 RESID 22 (E): CA 54.104 54.104 54.829 -0.725 RESID 22 (E): CB 33.003 33.003 32.642 0.361 RESID 22 (E): H 9.369 9.369 7.710 1.659 RESID 23 (G): CA 45.836 45.836 45.131 0.705 RESID 25 (K): HA 4.276 4.276 3.838 0.438 RESID 25 (K): CA 57.980 57.980 58.931 -0.951 RESID 25 (K): CB 31.208 31.208 32.392 -1.184 RESID 26 (Y): N 119.825 119.825 114.577 5.248 RESID 26 (Y): HA 4.705 4.705 4.882 -0.177 RESID 26 (Y): C 173.696 173.696 175.118 -1.422 RESID 26 (Y): CA 56.180 56.180 56.866 -0.686 RESID 26 (Y): CB 38.049 38.049 37.935 0.114 RESID 26 (Y): H 9.414 9.414 7.805 1.609 RESID 27 (K): N 114.922 114.922 120.004 -5.082 RESID 27 (K): HA 5.120 5.120 4.930 0.190 RESID 27 (K): C 174.678 174.678 173.977 0.701 RESID 27 (K): CA 54.990 54.990 54.878 0.112 RESID 27 (K): CB 38.841 38.841 36.930 1.911 RESID 27 (K): H 7.107 7.107 7.869 -0.762 RESID 28 (L): N 125.976 125.976 125.268 0.708 RESID 28 (L): HA 5.184 5.184 4.985 0.199 RESID 28 (L): CA 52.775 52.775 53.112 -0.337 RESID 28 (L): CB 43.037 43.037 45.960 -2.923 RESID 28 (L): H 9.757 9.757 9.209 0.548 RESID 29 (S): N 121.025 121.025 119.340 1.685 RESID 29 (S): HA 4.558 4.558 4.731 -0.173 RESID 29 (S): C 174.338 174.338 175.189 -0.851 RESID 29 (S): CA 56.208 56.208 56.020 0.188 RESID 29 (S): CB 65.480 65.480 64.754 0.726 RESID 29 (S): H 9.908 9.908 8.172 1.736 RESID 30 (K): N 120.385 120.385 126.888 -6.503 RESID 30 (K): HA 3.847 3.847 3.919 -0.072 RESID 30 (K): C 177.859 177.859 178.365 -0.506 RESID 30 (K): CA 61.302 61.302 60.678 0.624 RESID 30 (K): CB 32.011 32.011 32.500 -0.489 RESID 30 (K): H 8.845 8.845 9.123 -0.278 RESID 31 (K): N 118.358 118.358 117.938 0.420 RESID 31 (K): HA 3.901 3.901 4.056 -0.155 RESID 31 (K): CA 59.613 59.613 59.615 -0.002 RESID 31 (K): CB 32.999 32.999 31.537 1.462 RESID 31 (K): H 7.924 7.924 7.943 -0.019 RESID 32 (E): N 119.355 119.355 119.469 -0.114 RESID 32 (E): HA 3.901 3.901 4.117 -0.216 RESID 32 (E): CA 58.838 58.838 59.296 -0.458 RESID 32 (E): CB 30.663 30.663 29.499 1.164 RESID 32 (E): H 7.502 7.502 8.087 -0.585 RESID 33 (L): N 119.533 119.533 117.492 2.041 RESID 33 (L): HA 3.908 3.908 4.014 -0.106 RESID 33 (L): C 177.571 177.571 178.620 -1.049 RESID 33 (L): CA 57.775 57.775 58.497 -0.722 RESID 33 (L): CB 41.489 41.489 41.008 0.480 RESID 33 (L): H 9.076 9.076 8.772 0.304 RESID 34 (K): N 119.251 119.251 119.200 0.051 RESID 34 (K): HA 3.646 3.646 3.919 -0.273 RESID 34 (K): CA 60.583 60.583 59.377 1.206 RESID 34 (K): CB 32.065 32.065 31.879 0.186 RESID 34 (K): H 8.262 8.262 8.391 -0.129 RESID 35 (E): N 117.642 117.642 119.536 -1.894 RESID 35 (E): HA 3.995 3.995 4.125 -0.130 RESID 35 (E): C 178.776 178.776 178.913 -0.137 RESID 35 (E): CA 59.586 59.586 59.096 0.490 RESID 35 (E): CB 28.949 28.949 29.812 -0.863 RESID 35 (E): H 7.742 7.742 7.818 -0.076 RESID 36 (L): N 124.753 124.753 122.404 2.349 RESID 36 (L): HA 2.696 2.696 3.059 -0.363 RESID 36 (L): CA 59.697 59.697 57.228 2.469 RESID 36 (L): CB 41.968 41.968 41.705 0.264 RESID 36 (L): H 8.304 8.304 8.169 0.135 RESID 37 (L): N 119.058 119.058 117.989 1.069 RESID 37 (L): HA 3.727 3.727 3.973 -0.246 RESID 37 (L): CA 58.312 58.312 58.082 0.230 RESID 37 (L): CB 41.800 41.800 40.785 1.015 RESID 37 (L): H 8.684 8.684 8.371 0.313 RESID 38 (Q): N 114.728 114.728 116.395 -1.667 RESID 38 (Q): HA 3.941 3.941 4.265 -0.324 RESID 38 (Q): C 177.584 177.584 178.195 -0.611 RESID 38 (Q): CA 58.478 58.478 58.541 -0.063 RESID 38 (Q): CB 29.027 29.027 28.921 0.106 RESID 38 (Q): H 8.510 8.510 7.654 0.857 RESID 39 (T): N 110.419 110.419 110.071 0.348 RESID 39 (T): HA 4.238 4.238 4.203 0.035 RESID 39 (T): C 176.341 176.341 175.875 0.466 RESID 39 (T): CA 64.874 64.874 64.855 0.019 RESID 39 (T): CB 69.919 69.919 69.519 0.400 RESID 39 (T): H 7.863 7.863 8.015 -0.152 RESID 40 (E): N 117.514 117.514 120.823 -3.309 RESID 40 (E): HA 4.753 4.753 4.449 0.304 RESID 40 (E): C 177.807 177.807 176.836 0.971 RESID 40 (E): CA 56.482 56.482 57.386 -0.904 RESID 40 (E): CB 31.789 31.789 30.975 0.814 RESID 40 (E): H 8.468 8.468 8.181 0.287 RESID 41 (L): N 121.141 121.141 120.630 0.511 RESID 41 (L): HA 5.013 5.013 4.745 0.268 RESID 41 (L): CA 52.830 52.830 53.893 -1.063 RESID 41 (L): CB 43.623 43.623 43.206 0.417 RESID 41 (L): H 7.682 7.682 8.307 -0.625 RESID 42 (S): N 116.557 116.557 117.841 -1.284 RESID 42 (S): HA 4.055 4.055 4.498 -0.443 RESID 42 (S): C 176.537 176.537 176.621 -0.084 RESID 42 (S): CA 61.552 61.552 59.310 2.242 RESID 42 (S): CB 62.783 62.783 64.129 -1.346 RESID 42 (S): H 8.186 8.186 8.768 -0.582 RESID 43 (G): N 111.517 111.517 110.842 0.675 RESID 43 (G): CA 46.047 46.047 46.837 -0.790 RESID 43 (G): H 8.880 8.880 8.812 0.068 RESID 44 (F): N 122.405 122.405 120.132 2.273 RESID 44 (F): HA 4.357 4.357 4.184 0.173 RESID 44 (F): C 176.851 176.851 177.454 -0.603 RESID 44 (F): CA 59.835 59.835 61.191 -1.356 RESID 44 (F): CB 39.620 39.620 38.640 0.980 RESID 44 (F): H 7.972 7.972 8.042 -0.070 RESID 45 (L): N 119.444 119.444 118.571 0.873 RESID 45 (L): HA 3.929 3.929 4.144 -0.215 RESID 45 (L): CA 56.263 56.263 56.900 -0.637 RESID 45 (L): CB 41.957 41.957 41.275 0.682 RESID 45 (L): H 8.148 8.148 7.736 0.412 RESID 46 (D): N 120.023 120.023 120.424 -0.401 RESID 46 (D): HA 4.376 4.376 4.397 -0.021 RESID 46 (D): CA 55.682 55.682 56.845 -1.163 RESID 46 (D): CB 40.788 40.788 40.843 -0.055 RESID 46 (D): H 8.307 8.307 8.542 -0.235 RESID 47 (A): N 121.156 121.156 122.296 -1.140 RESID 47 (A): HA 4.156 4.156 4.058 0.098 RESID 47 (A): CA 52.913 52.913 54.542 -1.629 RESID 47 (A): CB 18.654 18.654 18.218 0.436 RESID 47 (A): H 7.606 7.606 7.935 -0.329 RESID 48 (Q): N 116.408 116.408 116.085 0.323 RESID 48 (Q): HA 4.136 4.136 4.165 -0.029 RESID 48 (Q): C 175.882 175.882 176.202 -0.320 RESID 48 (Q): CA 55.362 55.362 56.240 -0.878 RESID 48 (Q): CB 28.482 28.482 28.992 -0.510 RESID 48 (Q): H 7.665 7.665 7.634 0.031 RESID 49 (K): HA 4.129 4.129 4.022 0.107 RESID 49 (K): CA 56.706 56.706 57.229 -0.523 RESID 49 (K): CB 32.298 32.298 30.396 1.902 RESID 50 (D): N 118.824 118.824 117.265 1.559 RESID 50 (D): HA 4.548 4.548 4.840 -0.292 RESID 50 (D): CA 53.965 53.965 53.124 0.841 RESID 50 (D): CB 42.035 42.035 43.339 -1.304 RESID 50 (D): H 7.982 7.982 7.858 0.124 RESID 51 (V): N 121.055 121.055 118.520 2.535 RESID 51 (V): HA 3.951 3.951 3.899 0.052 RESID 51 (V): CA 63.656 63.656 64.592 -0.936 RESID 51 (V): CB 32.000 32.000 31.918 0.082 RESID 51 (V): H 8.231 8.231 8.370 -0.139 RESID 52 (D): N 121.189 121.189 120.619 0.570 RESID 52 (D): HA 4.759 4.759 4.669 0.090 RESID 52 (D): C 176.367 176.367 177.311 -0.944 RESID 52 (D): CA 53.716 53.716 55.272 -1.556 RESID 52 (D): CB 40.399 40.399 39.582 0.817 RESID 52 (D): H 8.410 8.410 8.714 -0.304 RESID 53 (A): N 123.582 123.582 123.500 0.082 RESID 53 (A): HA 3.932 3.932 4.064 -0.132 RESID 53 (A): C 179.208 179.208 178.710 0.498 RESID 53 (A): CA 55.267 55.267 55.195 0.072 RESID 53 (A): CB 19.157 19.157 18.606 0.551 RESID 53 (A): H 7.755 7.755 7.275 0.480 RESID 54 (V): N 116.235 116.235 118.518 -2.283 RESID 54 (V): HA 3.455 3.455 3.643 -0.188 RESID 54 (V): C 176.432 176.432 176.468 -0.036 RESID 54 (V): CA 66.244 66.244 66.120 0.125 RESID 54 (V): CB 30.764 30.764 31.595 -0.831 RESID 54 (V): H 8.300 8.300 7.698 0.602 RESID 55 (D): N 120.594 120.594 119.187 1.407 RESID 55 (D): HA 4.155 4.155 4.337 -0.182 RESID 55 (D): CA 57.584 57.584 57.306 0.278 RESID 55 (D): CB 40.830 40.830 40.493 0.337 RESID 55 (D): H 7.684 7.684 8.531 -0.847 RESID 56 (K): N 119.178 119.178 119.455 -0.277 RESID 56 (K): HA 3.928 3.928 4.050 -0.122 RESID 56 (K): C 178.697 178.697 179.358 -0.661 RESID 56 (K): CA 59.503 59.503 59.414 0.088 RESID 56 (K): CB 32.290 32.290 32.611 -0.321 RESID 56 (K): H 7.638 7.638 8.068 -0.430 RESID 57 (V): N 119.870 119.870 119.338 0.532 RESID 57 (V): HA 3.724 3.724 3.756 -0.032 RESID 57 (V): C 177.558 177.558 178.331 -0.773 RESID 57 (V): CA 65.926 65.926 66.517 -0.591 RESID 57 (V): CB 31.147 31.147 31.684 -0.537 RESID 57 (V): H 7.928 7.928 8.262 -0.334 RESID 58 (M): N 118.736 118.736 118.521 0.215 RESID 58 (M): HA 3.928 3.928 4.160 -0.232 RESID 58 (M): C 177.021 177.021 177.793 -0.772 RESID 58 (M): CA 58.534 58.534 58.881 -0.347 RESID 58 (M): CB 32.065 32.065 32.002 0.063 RESID 58 (M): H 8.443 8.443 8.442 0.001 RESID 59 (K): N 116.214 116.214 118.800 -2.586 RESID 59 (K): HA 3.968 3.968 3.953 0.015 RESID 59 (K): C 178.893 178.893 178.083 0.810 RESID 59 (K): CA 58.866 58.866 59.411 -0.545 RESID 59 (K): CB 32.065 32.065 31.932 0.133 RESID 59 (K): H 7.629 7.629 7.859 -0.230 RESID 60 (E): N 117.288 117.288 117.974 -0.686 RESID 60 (E): HA 4.035 4.035 4.128 -0.093 RESID 60 (E): C 178.173 178.173 178.260 -0.087 RESID 60 (E): CA 58.229 58.229 58.400 -0.171 RESID 60 (E): CB 29.806 29.806 29.632 0.174 RESID 60 (E): H 7.599 7.599 7.850 -0.251 RESID 61 (L): N 116.163 116.163 116.682 -0.519 RESID 61 (L): HA 4.370 4.370 4.144 0.226 RESID 61 (L): C 178.893 178.893 178.038 0.855 RESID 61 (L): CA 55.239 55.239 56.525 -1.286 RESID 61 (L): CB 43.941 43.941 42.304 1.637 RESID 61 (L): H 8.060 8.060 7.261 0.799 RESID 62 (D): N 116.934 116.934 118.628 -1.694 RESID 62 (D): HA 4.666 4.666 4.924 -0.258 RESID 62 (D): CA 53.245 53.245 53.759 -0.514 RESID 62 (D): CB 39.009 39.009 39.711 -0.702 RESID 62 (D): H 8.012 8.012 8.034 -0.022 RESID 63 (E): N 129.388 129.388 125.049 4.339 RESID 63 (E): HA 4.022 4.022 3.997 0.025 RESID 63 (E): C 177.519 177.519 177.826 -0.307 RESID 63 (E): CA 58.672 58.672 58.663 0.009 RESID 63 (E): CB 30.507 30.507 29.901 0.606 RESID 63 (E): H 8.356 8.356 8.480 -0.124 RESID 64 (N): N 112.751 112.751 117.115 -4.364 RESID 64 (N): HA 4.733 4.733 4.529 0.204 RESID 64 (N): C 176.498 176.498 176.254 0.244 RESID 64 (N): CA 51.889 51.889 54.622 -2.733 RESID 64 (N): CB 37.172 37.172 39.126 -1.954 RESID 64 (N): H 7.997 7.997 7.812 0.185 RESID 65 (G): N 109.265 109.265 106.974 2.291 RESID 65 (G): CA 47.403 47.403 45.309 2.094 RESID 65 (G): H 7.552 7.552 8.085 -0.533 RESID 66 (D): N 119.331 119.331 121.487 -2.156 RESID 66 (D): HA 4.532 4.532 4.599 -0.067 RESID 66 (D): CA 53.190 53.190 52.845 0.345 RESID 66 (D): CB 40.243 40.243 40.514 -0.271 RESID 66 (D): H 8.124 8.124 8.148 -0.024 RESID 67 (G): N 113.348 113.348 108.891 4.457 RESID 67 (G): CA 45.604 45.604 45.750 -0.146 RESID 67 (G): H 10.285 10.285 9.272 1.013 RESID 68 (E): N 117.060 117.060 120.328 -3.268 RESID 68 (E): HA 4.801 4.801 4.562 0.239 RESID 68 (E): C 175.176 175.176 175.244 -0.068 RESID 68 (E): CA 54.510 54.510 54.848 -0.338 RESID 68 (E): CB 36.223 36.223 32.606 3.617 RESID 68 (E): H 7.732 7.732 8.828 -1.096 RESID 69 (V): N 125.264 125.264 124.325 0.939 RESID 69 (V): HA 5.240 5.240 4.633 0.607 RESID 69 (V): C 175.961 175.961 175.243 0.718 RESID 69 (V): CA 61.144 61.144 60.831 0.313 RESID 69 (V): CB 33.685 33.685 32.945 0.740 RESID 69 (V): H 9.392 9.392 8.773 0.619 RESID 70 (D): N 129.378 129.378 125.797 3.581 RESID 70 (D): HA 5.161 5.161 4.965 0.196 RESID 70 (D): C 175.032 175.032 176.923 -1.891 RESID 70 (D): CA 52.415 52.415 52.251 0.164 RESID 70 (D): CB 41.839 41.839 43.617 -1.778 RESID 70 (D): H 9.112 9.112 9.027 0.085 RESID 71 (F): N 118.452 118.452 123.496 -5.044 RESID 71 (F): HA 2.913 2.913 3.109 -0.196 RESID 71 (F): C 176.576 176.576 176.784 -0.208 RESID 71 (F): CA 63.434 63.434 60.771 2.663 RESID 71 (F): CB 39.231 39.231 38.814 0.417 RESID 71 (F): H 8.948 8.948 8.705 0.243 RESID 72 (Q): N 116.934 116.934 117.714 -0.780 RESID 72 (Q): HA 3.688 3.688 3.831 -0.143 RESID 72 (Q): C 178.056 178.056 178.277 -0.221 RESID 72 (Q): CA 59.593 59.593 59.742 -0.149 RESID 72 (Q): CB 28.164 28.164 27.880 0.284 RESID 72 (Q): H 8.012 8.012 8.726 -0.714 RESID 73 (E): N 120.208 120.208 120.465 -0.257 RESID 73 (E): HA 4.066 4.066 4.049 0.017 RESID 73 (E): CA 58.506 58.506 59.566 -1.060 RESID 73 (E): CB 30.117 30.117 29.438 0.679 RESID 73 (E): H 8.308 8.308 7.648 0.660 RESID 74 (Y): N 121.623 121.623 121.726 -0.103 RESID 74 (Y): HA 4.089 4.089 4.179 -0.090 RESID 74 (Y): C 176.485 176.485 177.624 -1.139 RESID 74 (Y): CA 59.475 59.475 61.635 -2.160 RESID 74 (Y): CB 38.006 38.006 38.745 -0.738 RESID 74 (Y): H 8.339 8.339 8.665 -0.326 RESID 75 (V): N 120.827 120.827 119.520 1.307 RESID 75 (V): HA 2.874 2.874 3.684 -0.810 RESID 75 (V): C 176.563 176.563 177.987 -1.424 RESID 75 (V): CA 66.354 66.354 66.978 -0.624 RESID 75 (V): CB 30.651 30.651 31.567 -0.916 RESID 75 (V): H 8.088 8.088 8.412 -0.324 RESID 76 (V): N 120.216 120.216 118.174 2.042 RESID 76 (V): HA 3.415 3.415 3.700 -0.284 RESID 76 (V): C 178.645 178.645 177.575 1.070 RESID 76 (V): CA 66.858 66.858 66.368 0.490 RESID 76 (V): CB 31.300 31.300 31.041 0.258 RESID 76 (V): H 7.132 7.132 7.935 -0.803 RESID 77 (L): N 120.900 120.900 121.652 -0.752 RESID 77 (L): HA 4.028 4.028 3.932 0.096 RESID 77 (L): C 177.362 177.362 178.292 -0.930 RESID 77 (L): CA 57.675 57.675 58.236 -0.561 RESID 77 (L): CB 40.555 40.555 41.402 -0.847 RESID 77 (L): H 6.860 6.860 7.878 -1.018 RESID 78 (V): N 116.991 116.991 116.602 0.389 RESID 78 (V): HA 3.123 3.123 3.527 -0.404 RESID 78 (V): C 179.142 179.142 177.722 1.420 RESID 78 (V): CA 66.828 66.828 65.119 1.709 RESID 78 (V): CB 31.301 31.301 30.230 1.071 RESID 78 (V): H 7.519 7.519 7.893 -0.374 RESID 79 (A): N 124.679 124.679 123.314 1.365 RESID 79 (A): HA 3.687 3.687 4.037 -0.350 RESID 79 (A): C 178.213 178.213 178.991 -0.778 RESID 79 (A): CA 56.008 56.008 54.935 1.073 RESID 79 (A): CB 17.817 17.817 18.187 -0.370 RESID 79 (A): H 8.964 8.964 8.137 0.827 RESID 80 (A): N 120.376 120.376 121.462 -1.086 RESID 80 (A): HA 4.034 4.034 4.069 -0.035 RESID 80 (A): C 181.852 181.852 179.652 2.200 RESID 80 (A): CA 55.283 55.283 54.992 0.291 RESID 80 (A): CB 17.800 17.800 18.335 -0.535 RESID 80 (A): H 7.794 7.794 8.381 -0.587 RESID 81 (L): N 119.275 119.275 118.488 0.787 RESID 81 (L): HA 4.040 4.040 4.008 0.032 RESID 81 (L): C 179.168 179.168 179.271 -0.103 RESID 81 (L): CA 57.345 57.345 57.995 -0.650 RESID 81 (L): CB 41.645 41.645 41.236 0.409 RESID 81 (L): H 8.494 8.494 8.291 0.203 RESID 82 (T): N 119.781 119.781 116.472 3.309 RESID 82 (T): HA 3.800 3.800 3.896 -0.096 RESID 82 (T): CA 68.473 68.473 67.377 1.096 RESID 82 (T): CB 67.796 67.796 68.644 -0.848 RESID 82 (T): H 8.418 8.418 7.869 0.549 RESID 83 (V): N 122.419 122.419 121.598 0.821 RESID 83 (V): HA 3.702 3.702 3.760 -0.058 RESID 83 (V): C 177.781 177.781 176.752 1.029 RESID 83 (V): CA 67.311 67.311 65.138 2.173 RESID 83 (V): CB 31.675 31.675 31.115 0.560 RESID 83 (V): H 8.164 8.164 8.118 0.046 RESID 84 (A): N 121.470 121.470 121.847 -0.377 RESID 84 (A): HA 4.148 4.148 4.033 0.115 RESID 84 (A): C 180.032 180.032 179.071 0.961 RESID 84 (A): CA 55.105 55.105 55.411 -0.306 RESID 84 (A): CB 17.798 17.798 18.012 -0.214 RESID 84 (A): H 7.877 7.877 8.455 -0.578 RESID 85 (C): N 117.473 117.473 119.312 -1.839 RESID 85 (C): HA 4.424 4.424 4.341 0.083 RESID 85 (C): C 176.092 176.092 176.825 -0.733 RESID 85 (C): CA 57.980 57.980 62.790 -4.810 RESID 85 (C): CB 40.555 40.555 26.245 14.310 RESID 85 (C): H 8.370 8.370 8.284 0.086 RESID 86 (N): N 119.886 119.886 118.818 1.068 RESID 86 (N): HA 4.236 4.236 4.487 -0.251 RESID 86 (N): CA 57.260 57.260 57.042 0.218 RESID 86 (N): CB 39.678 39.678 38.471 1.207 RESID 87 (N): N 117.136 117.136 118.560 -1.424 RESID 87 (N): HA 4.400 4.400 4.570 -0.170 RESID 87 (N): CA 55.032 55.032 56.122 -1.090 RESID 87 (N): CB 37.829 37.829 38.084 -0.255 RESID 87 (N): H 8.136 8.136 8.445 -0.309 RESID 88 (F): N 119.001 119.001 121.984 -2.983 RESID 88 (F): HA 4.290 4.290 4.332 -0.042 RESID 88 (F): CA 59.697 59.697 61.379 -1.682 RESID 88 (F): CB 39.206 39.206 39.254 -0.048 RESID 88 (F): H 7.865 7.865 8.189 -0.324 RESID 89 (F): N 118.050 118.050 119.487 -1.437 RESID 89 (F): HA 4.210 4.210 4.161 0.049 RESID 89 (F): CA 59.500 59.500 61.462 -1.962 RESID 89 (F): CB 39.487 39.487 39.522 -0.035 RESID 89 (F): H 7.924 7.924 8.226 -0.302 RESID 90 (W): N 119.104 119.104 119.640 -0.536 RESID 90 (W): HA 4.476 4.476 4.453 0.023 RESID 90 (W): CA 57.688 57.688 60.065 -2.377 RESID 90 (W): CB 29.494 29.494 30.422 -0.928 RESID 90 (W): H 7.848 7.848 8.309 -0.461 RESID 91 (E): N 120.457 120.457 117.104 3.353 RESID 91 (E): HA 4.129 4.129 4.472 -0.343 RESID 91 (E): CA 57.039 57.039 55.787 1.252 RESID 91 (E): CB 30.033 30.033 31.472 -1.439 RESID 91 (E): H 7.816 7.816 8.092 -0.276 RESID 92 (N): N 125.418 125.418 119.477 5.941 RESID 92 (N): HA 4.410 4.410 4.524 -0.114 RESID 92 (N): CA 54.731 54.731 51.902 2.829 RESID 92 (N): CB 41.074 41.074 39.617 1.457 RESID 92 (N): H 7.846 7.846 8.371 -0.525 N HA C CA CB H RESID 3 (E): 1.092 0.082 1.226 1.028 0.131 0.833 RESID 4 (L): 0.193 0.095 ----- -0.127 0.475 0.970 RESID 5 (E): 0.886 -0.017 0.565 0.385 0.115 -0.254 RESID 6 (T): -0.215 -0.048 ----- -0.225 0.309 0.101 RESID 7 (A): 1.508 0.055 ----- 0.598 -0.227 0.022 RESID 8 (M): -1.038 -0.168 -1.009 1.057 1.482 0.023 RESID 9 (E): -1.085 -0.126 -0.267 0.049 -0.214 -0.624 RESID 10 (T): 0.650 -0.030 ----- 0.596 -0.520 0.210 RESID 11 (L): -2.111 -0.181 1.635 0.890 0.256 -0.200 RESID 12 (I): -0.834 0.121 ----- -0.111 1.724 -0.771 RESID 13 (N): 2.991 -0.006 0.579 0.221 -0.195 0.577 RESID 14 (V): 3.102 -0.024 -0.204 0.257 0.002 0.697 RESID 15 (F): -3.959 -0.092 0.798 0.701 0.388 -1.367 RESID 16 (H): -4.663 0.972 ----- -1.184 -1.099 -0.838 RESID 17 (A): 1.080 0.180 -0.789 -0.899 -0.459 0.030 RESID 18 (H): -3.142 0.216 -2.185 -2.341 3.120 -1.242 RESID 19 (S): -1.026 -0.403 ----- 0.709 -0.955 0.470 RESID 20 (G): 3.091 ----- ----- -0.204 ----- 0.285 RESID 21 (K): 1.907 -0.001 0.115 1.191 0.028 -0.246 RESID 22 (E): -1.366 0.238 -0.068 -0.725 0.361 1.659 RESID 23 (G): ----- ----- ----- 0.705 ----- ----- RESID 25 (K): ----- 0.438 ----- -0.951 -1.184 ----- RESID 26 (Y): 5.248 -0.177 -1.422 -0.686 0.114 1.609 RESID 27 (K): -5.082 0.190 0.701 0.112 1.911 -0.762 RESID 28 (L): 0.708 0.199 ----- -0.337 -2.923 0.548 RESID 29 (S): 1.685 -0.173 -0.851 0.188 0.726 1.736 RESID 30 (K): -6.503 -0.072 -0.506 0.624 -0.489 -0.278 RESID 31 (K): 0.420 -0.155 ----- -0.002 1.462 -0.019 RESID 32 (E): -0.114 -0.216 ----- -0.458 1.164 -0.585 RESID 33 (L): 2.041 -0.106 -1.049 -0.722 0.480 0.304 RESID 34 (K): 0.051 -0.273 ----- 1.206 0.186 -0.129 RESID 35 (E): -1.894 -0.130 -0.137 0.490 -0.863 -0.076 RESID 36 (L): 2.349 -0.363 ----- 2.469 0.264 0.135 RESID 37 (L): 1.069 -0.246 ----- 0.230 1.015 0.313 RESID 38 (Q): -1.667 -0.324 -0.611 -0.063 0.106 0.857 RESID 39 (T): 0.348 0.035 0.466 0.019 0.400 -0.152 RESID 40 (E): -3.309 0.304 0.971 -0.904 0.814 0.287 RESID 41 (L): 0.511 0.268 ----- -1.063 0.417 -0.625 RESID 42 (S): -1.284 -0.443 -0.084 2.242 -1.346 -0.582 RESID 43 (G): 0.675 ----- ----- -0.790 ----- 0.068 RESID 44 (F): 2.273 0.173 -0.603 -1.356 0.980 -0.070 RESID 45 (L): 0.873 -0.215 ----- -0.637 0.682 0.412 RESID 46 (D): -0.401 -0.021 ----- -1.163 -0.055 -0.235 RESID 47 (A): -1.140 0.098 ----- -1.629 0.436 -0.329 RESID 48 (Q): 0.323 -0.029 -0.320 -0.878 -0.510 0.031 RESID 49 (K): ----- 0.107 ----- -0.523 1.902 ----- RESID 50 (D): 1.559 -0.292 ----- 0.841 -1.304 0.124 RESID 51 (V): 2.535 0.052 ----- -0.936 0.082 -0.139 RESID 52 (D): 0.570 0.090 -0.944 -1.556 0.817 -0.304 RESID 53 (A): 0.082 -0.132 0.498 0.072 0.551 0.480 RESID 54 (V): -2.283 -0.188 -0.036 0.125 -0.831 0.602 RESID 55 (D): 1.407 -0.182 ----- 0.278 0.337 -0.847 RESID 56 (K): -0.277 -0.122 -0.661 0.088 -0.321 -0.430 RESID 57 (V): 0.532 -0.032 -0.773 -0.591 -0.537 -0.334 RESID 58 (M): 0.215 -0.232 -0.772 -0.347 0.063 0.001 RESID 59 (K): -2.586 0.015 0.810 -0.545 0.133 -0.230 RESID 60 (E): -0.686 -0.093 -0.087 -0.171 0.174 -0.251 RESID 61 (L): -0.519 0.226 0.855 -1.286 1.637 0.799 RESID 62 (D): -1.694 -0.258 ----- -0.514 -0.702 -0.022 RESID 63 (E): 4.339 0.025 -0.307 0.009 0.606 -0.124 RESID 64 (N): -4.364 0.204 0.244 -2.733 -1.954 0.185 RESID 65 (G): 2.291 ----- ----- 2.094 ----- -0.533 RESID 66 (D): -2.156 -0.067 ----- 0.345 -0.271 -0.024 RESID 67 (G): 4.457 ----- ----- -0.146 ----- 1.013 RESID 68 (E): -3.268 0.239 -0.068 -0.338 3.617 -1.096 RESID 69 (V): 0.939 0.607 0.718 0.313 0.740 0.619 RESID 70 (D): 3.581 0.196 -1.891 0.164 -1.778 0.085 RESID 71 (F): -5.044 -0.196 -0.208 2.663 0.417 0.243 RESID 72 (Q): -0.780 -0.143 -0.221 -0.149 0.284 -0.714 RESID 73 (E): -0.257 0.017 ----- -1.060 0.679 0.660 RESID 74 (Y): -0.103 -0.090 -1.139 -2.160 -0.738 -0.326 RESID 75 (V): 1.307 -0.810 -1.424 -0.624 -0.916 -0.324 RESID 76 (V): 2.042 -0.284 1.070 0.490 0.258 -0.803 RESID 77 (L): -0.752 0.096 -0.930 -0.561 -0.847 -1.018 RESID 78 (V): 0.389 -0.404 1.420 1.709 1.071 -0.374 RESID 79 (A): 1.365 -0.350 -0.778 1.073 -0.370 0.827 RESID 80 (A): -1.086 -0.035 2.200 0.291 -0.535 -0.587 RESID 81 (L): 0.787 0.032 -0.103 -0.650 0.409 0.203 RESID 82 (T): 3.309 -0.096 ----- 1.096 -0.848 0.549 RESID 83 (V): 0.821 -0.058 1.029 2.173 0.560 0.046 RESID 84 (A): -0.377 0.115 0.961 -0.306 -0.214 -0.578 RESID 85 (C): -1.839 0.083 -0.733 -4.810 14.310 0.086 RESID 86 (N): 1.068 -0.251 ----- 0.218 1.207 ----- RESID 87 (N): -1.424 -0.170 ----- -1.090 -0.255 -0.309 RESID 88 (F): -2.983 -0.042 ----- -1.682 -0.048 -0.324 RESID 89 (F): -1.437 0.049 ----- -1.962 -0.035 -0.302 RESID 90 (W): -0.536 0.023 ----- -2.377 -0.928 -0.461 RESID 91 (E): 3.353 -0.343 ----- 1.252 -1.439 -0.276 RESID 92 (N): 5.941 -0.114 ----- 2.829 1.457 -0.525 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 86 Average Difference: -0.031 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 95 Average Difference: -0.006 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 51 Average Difference: 0.085 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 90 Average Difference: 0.124 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.856 ppm Count: 85 Average Difference: -0.304 +/- 1.841 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 85 Average Difference: 0.023 +/- 0.606 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.587 0.170 RESID 2 (S): CA 57.482 57.482 57.936 -0.454 RESID 2 (S): CB 64.893 64.893 65.537 -0.644 RESID 3 (E): N 123.948 123.948 121.700 2.248 RESID 3 (E): HA 4.125 4.125 4.074 0.051 RESID 3 (E): C 179.443 179.443 179.247 0.196 RESID 3 (E): CA 60.300 60.300 59.132 1.168 RESID 3 (E): CB 29.572 29.572 29.526 0.047 RESID 3 (E): H 9.442 9.442 8.916 0.526 RESID 4 (L): N 120.236 120.236 120.643 -0.407 RESID 4 (L): HA 4.075 4.075 3.978 0.097 RESID 4 (L): CA 58.091 58.091 57.581 0.510 RESID 4 (L): CB 42.502 42.502 41.753 0.749 RESID 4 (L): H 8.907 8.907 8.084 0.823 RESID 5 (E): N 119.034 119.034 118.188 0.846 RESID 5 (E): HA 3.968 3.968 4.086 -0.118 RESID 5 (E): C 179.234 179.234 178.999 0.235 RESID 5 (E): CA 60.140 60.140 59.375 0.765 RESID 5 (E): CB 29.416 29.416 29.016 0.400 RESID 5 (E): H 8.296 8.296 7.813 0.483 RESID 6 (T): N 116.586 116.586 117.254 -0.668 RESID 6 (T): HA 4.008 4.008 4.071 -0.063 RESID 6 (T): CA 66.397 66.397 66.504 -0.107 RESID 6 (T): CB 68.595 68.595 68.244 0.351 RESID 6 (T): H 8.282 8.282 7.879 0.403 RESID 7 (A): N 126.275 126.275 124.789 1.486 RESID 7 (A): HA 4.183 4.183 4.140 0.043 RESID 7 (A): CA 55.613 55.613 54.975 0.638 RESID 7 (A): CB 17.940 17.940 18.198 -0.258 RESID 7 (A): H 8.141 8.141 8.121 0.020 RESID 8 (M): N 117.071 117.071 118.124 -1.053 RESID 8 (M): HA 3.834 3.834 3.999 -0.165 RESID 8 (M): C 177.846 177.846 178.855 -1.009 RESID 8 (M): CA 60.757 60.757 59.693 1.064 RESID 8 (M): CB 34.012 34.012 32.529 1.482 RESID 8 (M): H 8.269 8.269 8.250 0.019 RESID 9 (E): N 117.667 117.667 118.988 -1.321 RESID 9 (E): HA 3.928 3.928 4.067 -0.139 RESID 9 (E): C 178.933 178.933 179.202 -0.269 RESID 9 (E): CA 59.863 59.863 59.750 0.113 RESID 9 (E): CB 29.261 29.261 29.493 -0.232 RESID 9 (E): H 8.105 8.105 8.752 -0.647 RESID 10 (T): N 118.326 118.326 118.129 0.197 RESID 10 (T): HA 4.075 4.075 4.044 0.031 RESID 10 (T): CA 67.311 67.311 66.998 0.313 RESID 10 (T): CB 67.934 67.934 68.680 -0.746 RESID 10 (T): H 8.407 8.407 8.163 0.244 RESID 11 (L): N 119.765 119.765 121.962 -2.197 RESID 11 (L): HA 3.928 3.928 4.109 -0.181 RESID 11 (L): C 180.896 180.896 179.118 1.778 RESID 11 (L): CA 59.281 59.281 58.386 0.895 RESID 11 (L): CB 41.600 41.600 41.417 0.182 RESID 11 (L): H 8.131 8.131 8.291 -0.160 RESID 12 (I): N 119.540 119.540 120.400 -0.860 RESID 12 (I): HA 3.955 3.955 3.837 0.118 RESID 12 (I): CA 65.732 65.732 65.828 -0.096 RESID 12 (I): CB 39.386 39.386 37.653 1.733 RESID 12 (I): H 7.715 7.715 8.475 -0.760 RESID 13 (N): N 121.587 121.587 118.854 2.733 RESID 13 (N): HA 4.531 4.531 4.562 -0.031 RESID 13 (N): C 178.867 178.867 178.274 0.593 RESID 13 (N): CA 56.429 56.429 56.196 0.233 RESID 13 (N): CB 38.062 38.062 38.279 -0.217 RESID 13 (N): H 9.040 9.040 8.537 0.503 RESID 14 (V): N 120.603 120.603 118.077 2.526 RESID 14 (V): HA 3.807 3.807 3.854 -0.047 RESID 14 (V): C 177.113 177.113 177.320 -0.207 RESID 14 (V): CA 66.508 66.508 66.151 0.357 RESID 14 (V): CB 31.597 31.597 31.386 0.211 RESID 14 (V): H 8.954 8.954 8.259 0.695 RESID 15 (F): N 117.585 117.585 121.203 -3.618 RESID 15 (F): HA 3.459 3.459 3.604 -0.145 RESID 15 (F): C 177.257 177.257 176.594 0.663 RESID 15 (F): CA 62.576 62.576 61.895 0.681 RESID 15 (F): CB 39.052 39.052 38.645 0.407 RESID 15 (F): H 6.956 6.956 8.340 -1.384 RESID 16 (H): N 115.204 115.204 119.905 -4.701 RESID 16 (H): HA 4.839 4.839 3.820 1.019 RESID 16 (H): CA 58.478 58.478 59.579 -1.101 RESID 16 (H): CB 28.920 28.920 30.210 -1.290 RESID 16 (H): H 7.736 7.736 8.558 -0.822 RESID 17 (A): N 123.201 123.201 120.960 2.241 RESID 17 (A): HA 4.036 4.036 3.864 0.172 RESID 17 (A): C 178.867 178.867 179.987 -1.120 RESID 17 (A): CA 54.145 54.145 54.883 -0.738 RESID 17 (A): CB 17.661 17.661 18.013 -0.352 RESID 17 (A): H 8.066 8.066 7.943 0.123 RESID 18 (H): N 113.974 113.974 116.728 -2.754 RESID 18 (H): HA 4.372 4.372 4.171 0.201 RESID 18 (H): C 175.568 175.568 177.479 -1.911 RESID 18 (H): CA 57.413 57.413 59.347 -1.934 RESID 18 (H): CB 32.753 32.753 30.079 2.674 RESID 18 (H): H 7.047 7.047 8.239 -1.192 RESID 19 (S): N 113.745 113.745 115.050 -1.305 RESID 19 (S): HA 3.658 3.658 4.154 -0.496 RESID 19 (S): CA 61.247 61.247 61.077 0.170 RESID 19 (S): CB 61.323 61.323 62.004 -0.681 RESID 19 (S): H 8.470 8.470 7.998 0.472 RESID 20 (G): N 111.711 111.711 109.105 2.606 RESID 20 (G): CA 45.382 45.382 45.878 -0.496 RESID 20 (G): H 7.739 7.739 7.498 0.241 RESID 21 (K): N 122.328 122.328 120.805 1.523 RESID 21 (K): HA 3.914 3.914 3.885 0.029 RESID 21 (K): C 177.192 177.192 177.127 0.065 RESID 21 (K): CA 59.337 59.337 58.202 1.135 RESID 21 (K): CB 32.688 32.688 32.653 0.035 RESID 21 (K): H 7.200 7.200 7.410 -0.210 RESID 22 (E): N 115.975 115.975 117.393 -1.418 RESID 22 (E): HA 4.657 4.657 4.382 0.275 RESID 22 (E): C 175.882 175.882 175.803 0.079 RESID 22 (E): CA 54.104 54.104 55.070 -0.966 RESID 22 (E): CB 33.003 33.003 32.537 0.466 RESID 22 (E): H 9.369 9.369 7.689 1.680 RESID 23 (G): CA 45.836 45.836 45.335 0.501 RESID 25 (K): HA 4.276 4.276 3.937 0.339 RESID 25 (K): CA 57.980 57.980 58.284 -0.304 RESID 25 (K): CB 31.208 31.208 32.298 -1.090 RESID 26 (Y): N 119.825 119.825 115.137 4.688 RESID 26 (Y): HA 4.705 4.705 4.758 -0.053 RESID 26 (Y): C 173.696 173.696 174.715 -1.019 RESID 26 (Y): CA 56.180 56.180 57.684 -1.504 RESID 26 (Y): CB 38.049 38.049 38.864 -0.815 RESID 26 (Y): H 9.414 9.414 7.764 1.650 RESID 27 (K): N 114.922 114.922 119.991 -5.069 RESID 27 (K): HA 5.120 5.120 4.853 0.267 RESID 27 (K): C 174.678 174.678 173.944 0.734 RESID 27 (K): CA 54.990 54.990 54.894 0.096 RESID 27 (K): CB 38.841 38.841 36.868 1.972 RESID 27 (K): H 7.107 7.107 7.847 -0.740 RESID 28 (L): N 125.976 125.976 125.124 0.852 RESID 28 (L): HA 5.184 5.184 4.932 0.252 RESID 28 (L): CA 52.775 52.775 53.239 -0.464 RESID 28 (L): CB 43.037 43.037 45.788 -2.751 RESID 28 (L): H 9.757 9.757 9.149 0.608 RESID 29 (S): N 121.025 121.025 119.575 1.450 RESID 29 (S): HA 4.558 4.558 4.755 -0.197 RESID 29 (S): C 174.338 174.338 175.239 -0.901 RESID 29 (S): CA 56.208 56.208 55.588 0.620 RESID 29 (S): CB 65.480 65.480 65.192 0.288 RESID 29 (S): H 9.908 9.908 8.186 1.722 RESID 30 (K): N 120.385 120.385 126.377 -5.992 RESID 30 (K): HA 3.847 3.847 3.913 -0.066 RESID 30 (K): C 177.859 177.859 178.401 -0.542 RESID 30 (K): CA 61.302 61.302 60.817 0.485 RESID 30 (K): CB 32.011 32.011 32.495 -0.484 RESID 30 (K): H 8.845 8.845 9.093 -0.248 RESID 31 (K): N 118.358 118.358 117.913 0.445 RESID 31 (K): HA 3.901 3.901 4.060 -0.159 RESID 31 (K): CA 59.613 59.613 59.606 0.007 RESID 31 (K): CB 32.999 32.999 31.544 1.455 RESID 31 (K): H 7.924 7.924 7.949 -0.025 RESID 32 (E): N 119.355 119.355 119.557 -0.202 RESID 32 (E): HA 3.901 3.901 4.123 -0.222 RESID 32 (E): CA 58.838 58.838 59.296 -0.458 RESID 32 (E): CB 30.663 30.663 29.509 1.153 RESID 32 (E): H 7.502 7.502 8.134 -0.632 RESID 33 (L): N 119.533 119.533 117.682 1.851 RESID 33 (L): HA 3.908 3.908 4.068 -0.160 RESID 33 (L): C 177.571 177.571 178.702 -1.131 RESID 33 (L): CA 57.775 57.775 58.462 -0.687 RESID 33 (L): CB 41.489 41.489 41.101 0.388 RESID 33 (L): H 9.076 9.076 8.662 0.414 RESID 34 (K): N 119.251 119.251 119.410 -0.159 RESID 34 (K): HA 3.646 3.646 3.913 -0.267 RESID 34 (K): CA 60.583 60.583 59.356 1.227 RESID 34 (K): CB 32.065 32.065 31.972 0.093 RESID 34 (K): H 8.262 8.262 8.436 -0.174 RESID 35 (E): N 117.642 117.642 119.689 -2.047 RESID 35 (E): HA 3.995 3.995 4.132 -0.137 RESID 35 (E): C 178.776 178.776 178.866 -0.090 RESID 35 (E): CA 59.586 59.586 59.081 0.505 RESID 35 (E): CB 28.949 28.949 29.851 -0.902 RESID 35 (E): H 7.742 7.742 7.822 -0.080 RESID 36 (L): N 124.753 124.753 122.400 2.353 RESID 36 (L): HA 2.696 2.696 3.002 -0.306 RESID 36 (L): CA 59.697 59.697 57.218 2.479 RESID 36 (L): CB 41.968 41.968 41.752 0.216 RESID 36 (L): H 8.304 8.304 8.176 0.128 RESID 37 (L): N 119.058 119.058 117.894 1.164 RESID 37 (L): HA 3.727 3.727 3.977 -0.250 RESID 37 (L): CA 58.312 58.312 58.054 0.258 RESID 37 (L): CB 41.800 41.800 40.766 1.034 RESID 37 (L): H 8.684 8.684 8.388 0.296 RESID 38 (Q): N 114.728 114.728 117.077 -2.349 RESID 38 (Q): HA 3.941 3.941 4.281 -0.340 RESID 38 (Q): C 177.584 177.584 178.185 -0.601 RESID 38 (Q): CA 58.478 58.478 58.610 -0.132 RESID 38 (Q): CB 29.027 29.027 28.792 0.235 RESID 38 (Q): H 8.510 8.510 7.685 0.825 RESID 39 (T): N 110.419 110.419 110.286 0.133 RESID 39 (T): HA 4.238 4.238 4.199 0.039 RESID 39 (T): C 176.341 176.341 175.941 0.400 RESID 39 (T): CA 64.874 64.874 64.677 0.197 RESID 39 (T): CB 69.919 69.919 69.102 0.817 RESID 39 (T): H 7.863 7.863 7.973 -0.110 RESID 40 (E): N 117.514 117.514 120.359 -2.845 RESID 40 (E): HA 4.753 4.753 4.434 0.319 RESID 40 (E): C 177.807 177.807 176.940 0.867 RESID 40 (E): CA 56.482 56.482 57.552 -1.070 RESID 40 (E): CB 31.789 31.789 30.892 0.897 RESID 40 (E): H 8.468 8.468 8.159 0.309 RESID 41 (L): N 121.141 121.141 120.358 0.783 RESID 41 (L): HA 5.013 5.013 4.772 0.241 RESID 41 (L): CA 52.830 52.830 53.818 -0.988 RESID 41 (L): CB 43.623 43.623 43.568 0.055 RESID 41 (L): H 7.682 7.682 8.335 -0.653 RESID 42 (S): N 116.557 116.557 118.262 -1.705 RESID 42 (S): HA 4.055 4.055 4.451 -0.396 RESID 42 (S): C 176.537 176.537 176.516 0.021 RESID 42 (S): CA 61.552 61.552 59.117 2.435 RESID 42 (S): CB 62.783 62.783 63.955 -1.172 RESID 42 (S): H 8.186 8.186 8.830 -0.644 RESID 43 (G): N 111.517 111.517 110.901 0.616 RESID 43 (G): CA 46.047 46.047 46.942 -0.895 RESID 43 (G): H 8.880 8.880 8.808 0.072 RESID 44 (F): N 122.405 122.405 119.935 2.470 RESID 44 (F): HA 4.357 4.357 4.160 0.197 RESID 44 (F): C 176.851 176.851 177.513 -0.662 RESID 44 (F): CA 59.835 59.835 61.262 -1.427 RESID 44 (F): CB 39.620 39.620 38.654 0.966 RESID 44 (F): H 7.972 7.972 8.041 -0.069 RESID 45 (L): N 119.444 119.444 118.731 0.713 RESID 45 (L): HA 3.929 3.929 4.125 -0.196 RESID 45 (L): CA 56.263 56.263 57.124 -0.861 RESID 45 (L): CB 41.957 41.957 41.192 0.765 RESID 45 (L): H 8.148 8.148 7.729 0.419 RESID 46 (D): N 120.023 120.023 120.394 -0.371 RESID 46 (D): HA 4.376 4.376 4.407 -0.031 RESID 46 (D): CA 55.682 55.682 56.848 -1.166 RESID 46 (D): CB 40.788 40.788 40.862 -0.074 RESID 46 (D): H 8.307 8.307 8.498 -0.191 RESID 47 (A): N 121.156 121.156 122.392 -1.236 RESID 47 (A): HA 4.156 4.156 4.071 0.085 RESID 47 (A): CA 52.913 52.913 54.556 -1.643 RESID 47 (A): CB 18.654 18.654 18.206 0.448 RESID 47 (A): H 7.606 7.606 8.090 -0.484 RESID 48 (Q): N 116.408 116.408 116.674 -0.266 RESID 48 (Q): HA 4.136 4.136 4.133 0.003 RESID 48 (Q): C 175.882 175.882 177.466 -1.584 RESID 48 (Q): CA 55.362 55.362 56.584 -1.222 RESID 48 (Q): CB 28.482 28.482 28.880 -0.398 RESID 48 (Q): H 7.665 7.665 7.851 -0.186 RESID 49 (K): HA 4.129 4.129 3.975 0.154 RESID 49 (K): CA 56.706 56.706 58.337 -1.631 RESID 49 (K): CB 32.298 32.298 31.298 1.000 RESID 50 (D): N 118.824 118.824 120.290 -1.466 RESID 50 (D): HA 4.548 4.548 4.665 -0.117 RESID 50 (D): CA 53.965 53.965 54.319 -0.354 RESID 50 (D): CB 42.035 42.035 41.317 0.718 RESID 50 (D): H 7.982 7.982 7.920 0.062 RESID 51 (V): N 121.055 121.055 120.078 0.977 RESID 51 (V): HA 3.951 3.951 3.929 0.022 RESID 51 (V): CA 63.656 63.656 64.867 -1.211 RESID 51 (V): CB 32.000 32.000 32.141 -0.141 RESID 51 (V): H 8.231 8.231 8.268 -0.037 RESID 52 (D): N 121.189 121.189 119.529 1.660 RESID 52 (D): HA 4.759 4.759 4.642 0.117 RESID 52 (D): C 176.367 176.367 176.965 -0.598 RESID 52 (D): CA 53.716 53.716 54.635 -0.919 RESID 52 (D): CB 40.399 40.399 39.427 0.972 RESID 52 (D): H 8.410 8.410 8.640 -0.230 RESID 53 (A): N 123.582 123.582 123.720 -0.138 RESID 53 (A): HA 3.932 3.932 4.052 -0.120 RESID 53 (A): C 179.208 179.208 178.633 0.575 RESID 53 (A): CA 55.267 55.267 55.256 0.011 RESID 53 (A): CB 19.157 19.157 18.603 0.554 RESID 53 (A): H 7.755 7.755 7.431 0.324 RESID 54 (V): N 116.235 116.235 118.079 -1.844 RESID 54 (V): HA 3.455 3.455 3.646 -0.191 RESID 54 (V): C 176.432 176.432 176.415 0.017 RESID 54 (V): CA 66.244 66.244 66.080 0.164 RESID 54 (V): CB 30.764 30.764 31.645 -0.881 RESID 54 (V): H 8.300 8.300 7.858 0.442 RESID 55 (D): N 120.594 120.594 118.909 1.685 RESID 55 (D): HA 4.155 4.155 4.339 -0.184 RESID 55 (D): CA 57.584 57.584 57.566 0.018 RESID 55 (D): CB 40.830 40.830 39.947 0.883 RESID 55 (D): H 7.684 7.684 8.535 -0.851 RESID 56 (K): N 119.178 119.178 119.644 -0.466 RESID 56 (K): HA 3.928 3.928 4.106 -0.178 RESID 56 (K): C 178.697 178.697 179.198 -0.501 RESID 56 (K): CA 59.503 59.503 58.632 0.871 RESID 56 (K): CB 32.290 32.290 32.220 0.070 RESID 56 (K): H 7.638 7.638 8.023 -0.385 RESID 57 (V): N 119.870 119.870 119.742 0.128 RESID 57 (V): HA 3.724 3.724 3.663 0.061 RESID 57 (V): C 177.558 177.558 178.261 -0.703 RESID 57 (V): CA 65.926 65.926 66.659 -0.733 RESID 57 (V): CB 31.147 31.147 31.893 -0.746 RESID 57 (V): H 7.928 7.928 8.163 -0.235 RESID 58 (M): N 118.736 118.736 117.077 1.659 RESID 58 (M): HA 3.928 3.928 4.137 -0.209 RESID 58 (M): C 177.021 177.021 177.970 -0.949 RESID 58 (M): CA 58.534 58.534 59.154 -0.620 RESID 58 (M): CB 32.065 32.065 31.948 0.117 RESID 58 (M): H 8.443 8.443 8.319 0.124 RESID 59 (K): N 116.214 116.214 118.499 -2.285 RESID 59 (K): HA 3.968 3.968 4.038 -0.070 RESID 59 (K): C 178.893 178.893 178.765 0.128 RESID 59 (K): CA 58.866 58.866 58.852 0.014 RESID 59 (K): CB 32.065 32.065 31.569 0.496 RESID 59 (K): H 7.629 7.629 7.697 -0.068 RESID 60 (E): N 117.288 117.288 118.177 -0.889 RESID 60 (E): HA 4.035 4.035 4.119 -0.084 RESID 60 (E): C 178.173 178.173 178.405 -0.232 RESID 60 (E): CA 58.229 58.229 58.463 -0.234 RESID 60 (E): CB 29.806 29.806 29.812 -0.006 RESID 60 (E): H 7.599 7.599 7.463 0.136 RESID 61 (L): N 116.163 116.163 116.675 -0.512 RESID 61 (L): HA 4.370 4.370 4.159 0.211 RESID 61 (L): C 178.893 178.893 177.661 1.232 RESID 61 (L): CA 55.239 55.239 56.282 -1.042 RESID 61 (L): CB 43.941 43.941 42.323 1.618 RESID 61 (L): H 8.060 8.060 7.345 0.715 RESID 62 (D): N 116.934 116.934 118.161 -1.227 RESID 62 (D): HA 4.666 4.666 4.920 -0.254 RESID 62 (D): CA 53.245 53.245 53.701 -0.456 RESID 62 (D): CB 39.009 39.009 40.322 -1.313 RESID 62 (D): H 8.012 8.012 8.014 -0.002 RESID 63 (E): N 129.388 129.388 127.362 2.026 RESID 63 (E): HA 4.022 4.022 4.030 -0.008 RESID 63 (E): C 177.519 177.519 177.998 -0.479 RESID 63 (E): CA 58.672 58.672 58.856 -0.184 RESID 63 (E): CB 30.507 30.507 29.997 0.510 RESID 63 (E): H 8.356 8.356 8.837 -0.481 RESID 64 (N): N 112.751 112.751 116.431 -3.680 RESID 64 (N): HA 4.733 4.733 4.529 0.204 RESID 64 (N): C 176.498 176.498 176.073 0.425 RESID 64 (N): CA 51.889 51.889 54.439 -2.550 RESID 64 (N): CB 37.172 37.172 38.973 -1.801 RESID 64 (N): H 7.997 7.997 7.939 0.058 RESID 65 (G): N 109.265 109.265 106.573 2.692 RESID 65 (G): CA 47.403 47.403 45.341 2.062 RESID 65 (G): H 7.552 7.552 8.535 -0.983 RESID 66 (D): N 119.331 119.331 119.399 -0.068 RESID 66 (D): HA 4.532 4.532 4.602 -0.070 RESID 66 (D): CA 53.190 53.190 52.872 0.318 RESID 66 (D): CB 40.243 40.243 40.671 -0.428 RESID 66 (D): H 8.124 8.124 7.854 0.270 RESID 67 (G): N 113.348 113.348 109.249 4.099 RESID 67 (G): CA 45.604 45.604 46.046 -0.442 RESID 67 (G): H 10.285 10.285 9.125 1.160 RESID 68 (E): N 117.060 117.060 120.505 -3.445 RESID 68 (E): HA 4.801 4.801 4.521 0.280 RESID 68 (E): C 175.176 175.176 174.913 0.263 RESID 68 (E): CA 54.510 54.510 55.249 -0.739 RESID 68 (E): CB 36.223 36.223 32.304 3.919 RESID 68 (E): H 7.732 7.732 7.447 0.285 RESID 69 (V): N 125.264 125.264 124.566 0.698 RESID 69 (V): HA 5.240 5.240 4.743 0.497 RESID 69 (V): C 175.961 175.961 175.107 0.854 RESID 69 (V): CA 61.144 61.144 61.453 -0.309 RESID 69 (V): CB 33.685 33.685 33.396 0.289 RESID 69 (V): H 9.392 9.392 8.731 0.661 RESID 70 (D): N 129.378 129.378 125.576 3.802 RESID 70 (D): HA 5.161 5.161 4.964 0.197 RESID 70 (D): C 175.032 175.032 176.666 -1.634 RESID 70 (D): CA 52.415 52.415 52.287 0.128 RESID 70 (D): CB 41.839 41.839 42.730 -0.891 RESID 70 (D): H 9.112 9.112 7.988 1.124 RESID 71 (F): N 118.452 118.452 120.847 -2.395 RESID 71 (F): HA 2.913 2.913 3.032 -0.119 RESID 71 (F): C 176.576 176.576 176.836 -0.260 RESID 71 (F): CA 63.434 63.434 60.565 2.869 RESID 71 (F): CB 39.231 39.231 39.081 0.150 RESID 71 (F): H 8.948 8.948 8.727 0.221 RESID 72 (Q): N 116.934 116.934 118.395 -1.461 RESID 72 (Q): HA 3.688 3.688 3.838 -0.150 RESID 72 (Q): C 178.056 178.056 178.341 -0.285 RESID 72 (Q): CA 59.593 59.593 59.432 0.161 RESID 72 (Q): CB 28.164 28.164 28.152 0.012 RESID 72 (Q): H 8.012 8.012 8.402 -0.390 RESID 73 (E): N 120.208 120.208 120.608 -0.400 RESID 73 (E): HA 4.066 4.066 4.020 0.046 RESID 73 (E): CA 58.506 58.506 59.661 -1.155 RESID 73 (E): CB 30.117 30.117 29.789 0.328 RESID 73 (E): H 8.308 8.308 9.786 -1.478 RESID 74 (Y): N 121.623 121.623 121.515 0.108 RESID 74 (Y): HA 4.089 4.089 4.180 -0.091 RESID 74 (Y): C 176.485 176.485 177.602 -1.117 RESID 74 (Y): CA 59.475 59.475 61.745 -2.270 RESID 74 (Y): CB 38.006 38.006 38.678 -0.672 RESID 74 (Y): H 8.339 8.339 8.470 -0.131 RESID 75 (V): N 120.827 120.827 120.186 0.641 RESID 75 (V): HA 2.874 2.874 3.716 -0.842 RESID 75 (V): C 176.563 176.563 177.738 -1.175 RESID 75 (V): CA 66.354 66.354 66.992 -0.638 RESID 75 (V): CB 30.651 30.651 31.674 -1.023 RESID 75 (V): H 8.088 8.088 8.438 -0.350 RESID 76 (V): N 120.216 120.216 118.390 1.826 RESID 76 (V): HA 3.415 3.415 3.717 -0.302 RESID 76 (V): C 178.645 178.645 177.731 0.914 RESID 76 (V): CA 66.858 66.858 65.986 0.872 RESID 76 (V): CB 31.300 31.300 30.581 0.719 RESID 76 (V): H 7.132 7.132 8.067 -0.935 RESID 77 (L): N 120.900 120.900 122.149 -1.249 RESID 77 (L): HA 4.028 4.028 3.933 0.095 RESID 77 (L): C 177.362 177.362 178.538 -1.176 RESID 77 (L): CA 57.675 57.675 58.250 -0.575 RESID 77 (L): CB 40.555 40.555 41.361 -0.806 RESID 77 (L): H 6.860 6.860 7.925 -1.065 RESID 78 (V): N 116.991 116.991 116.623 0.368 RESID 78 (V): HA 3.123 3.123 3.530 -0.407 RESID 78 (V): C 179.142 179.142 177.704 1.438 RESID 78 (V): CA 66.828 66.828 65.168 1.660 RESID 78 (V): CB 31.301 31.301 30.253 1.048 RESID 78 (V): H 7.519 7.519 7.890 -0.371 RESID 79 (A): N 124.679 124.679 123.275 1.404 RESID 79 (A): HA 3.687 3.687 4.039 -0.352 RESID 79 (A): C 178.213 178.213 179.000 -0.787 RESID 79 (A): CA 56.008 56.008 54.924 1.084 RESID 79 (A): CB 17.817 17.817 18.189 -0.372 RESID 79 (A): H 8.964 8.964 8.130 0.834 RESID 80 (A): N 120.376 120.376 121.474 -1.098 RESID 80 (A): HA 4.034 4.034 4.068 -0.034 RESID 80 (A): C 181.852 181.852 179.665 2.187 RESID 80 (A): CA 55.283 55.283 54.997 0.286 RESID 80 (A): CB 17.800 17.800 18.339 -0.539 RESID 80 (A): H 7.794 7.794 8.406 -0.612 RESID 81 (L): N 119.275 119.275 118.513 0.762 RESID 81 (L): HA 4.040 4.040 4.008 0.032 RESID 81 (L): C 179.168 179.168 179.250 -0.082 RESID 81 (L): CA 57.345 57.345 57.974 -0.629 RESID 81 (L): CB 41.645 41.645 41.233 0.412 RESID 81 (L): H 8.494 8.494 8.290 0.204 RESID 82 (T): N 119.781 119.781 116.506 3.275 RESID 82 (T): HA 3.800 3.800 3.888 -0.088 RESID 82 (T): CA 68.473 68.473 67.388 1.085 RESID 82 (T): CB 67.796 67.796 68.638 -0.842 RESID 82 (T): H 8.418 8.418 7.872 0.546 RESID 83 (V): N 122.419 122.419 121.402 1.017 RESID 83 (V): HA 3.702 3.702 3.760 -0.058 RESID 83 (V): C 177.781 177.781 177.227 0.554 RESID 83 (V): CA 67.311 67.311 65.275 2.036 RESID 83 (V): CB 31.675 31.675 31.213 0.462 RESID 83 (V): H 8.164 8.164 8.090 0.074 RESID 84 (A): N 121.470 121.470 121.923 -0.453 RESID 84 (A): HA 4.148 4.148 4.034 0.114 RESID 84 (A): C 180.032 180.032 179.232 0.800 RESID 84 (A): CA 55.105 55.105 55.400 -0.295 RESID 84 (A): CB 17.798 17.798 18.032 -0.234 RESID 84 (A): H 7.877 7.877 8.435 -0.558 RESID 85 (C): N 117.473 117.473 118.702 -1.229 RESID 85 (C): HA 4.424 4.424 4.365 0.059 RESID 85 (C): C 176.092 176.092 176.959 -0.867 RESID 85 (C): CA 57.980 57.980 63.087 -5.107 RESID 85 (C): CB 40.555 40.555 26.066 14.489 RESID 85 (C): H 8.370 8.370 8.305 0.065 RESID 86 (N): N 119.886 119.886 119.151 0.735 RESID 86 (N): HA 4.236 4.236 4.554 -0.318 RESID 86 (N): CA 57.260 57.260 56.271 0.989 RESID 86 (N): CB 39.678 39.678 38.067 1.611 RESID 87 (N): N 117.136 117.136 118.535 -1.399 RESID 87 (N): HA 4.400 4.400 4.558 -0.158 RESID 87 (N): CA 55.032 55.032 56.427 -1.395 RESID 87 (N): CB 37.829 37.829 38.711 -0.882 RESID 87 (N): H 8.136 8.136 8.351 -0.215 RESID 88 (F): N 119.001 119.001 121.333 -2.332 RESID 88 (F): HA 4.290 4.290 4.280 0.010 RESID 88 (F): CA 59.697 59.697 61.623 -1.926 RESID 88 (F): CB 39.206 39.206 39.043 0.163 RESID 88 (F): H 7.865 7.865 8.163 -0.298 RESID 89 (F): N 118.050 118.050 119.782 -1.732 RESID 89 (F): HA 4.210 4.210 4.160 0.050 RESID 89 (F): CA 59.500 59.500 61.420 -1.920 RESID 89 (F): CB 39.487 39.487 39.729 -0.242 RESID 89 (F): H 7.924 7.924 8.295 -0.371 RESID 90 (W): N 119.104 119.104 119.722 -0.618 RESID 90 (W): HA 4.476 4.476 4.447 0.029 RESID 90 (W): CA 57.688 57.688 60.065 -2.377 RESID 90 (W): CB 29.494 29.494 30.369 -0.875 RESID 90 (W): H 7.848 7.848 8.296 -0.448 RESID 91 (E): N 120.457 120.457 117.675 2.782 RESID 91 (E): HA 4.129 4.129 4.439 -0.310 RESID 91 (E): CA 57.039 57.039 55.850 1.189 RESID 91 (E): CB 30.033 30.033 31.319 -1.286 RESID 91 (E): H 7.816 7.816 8.036 -0.220 RESID 92 (N): N 125.418 125.418 120.223 5.195 RESID 92 (N): HA 4.410 4.410 4.441 -0.031 RESID 92 (N): CA 54.731 54.731 52.038 2.693 RESID 92 (N): CB 41.074 41.074 38.980 2.094 RESID 92 (N): H 7.846 7.846 8.411 -0.565 N HA C CA CB H RESID 3 (E): 2.248 0.051 0.196 1.168 0.047 0.526 RESID 4 (L): -0.407 0.097 ----- 0.510 0.749 0.823 RESID 5 (E): 0.846 -0.118 0.235 0.765 0.400 0.483 RESID 6 (T): -0.668 -0.063 ----- -0.107 0.351 0.403 RESID 7 (A): 1.486 0.043 ----- 0.638 -0.258 0.020 RESID 8 (M): -1.053 -0.165 -1.009 1.064 1.482 0.019 RESID 9 (E): -1.321 -0.139 -0.269 0.113 -0.232 -0.647 RESID 10 (T): 0.197 0.031 ----- 0.313 -0.746 0.244 RESID 11 (L): -2.197 -0.181 1.778 0.895 0.182 -0.160 RESID 12 (I): -0.860 0.118 ----- -0.096 1.733 -0.760 RESID 13 (N): 2.733 -0.031 0.593 0.233 -0.217 0.503 RESID 14 (V): 2.526 -0.047 -0.207 0.357 0.211 0.695 RESID 15 (F): -3.618 -0.145 0.663 0.681 0.407 -1.384 RESID 16 (H): -4.701 1.019 ----- -1.101 -1.290 -0.822 RESID 17 (A): 2.241 0.172 -1.120 -0.738 -0.352 0.123 RESID 18 (H): -2.754 0.201 -1.911 -1.934 2.674 -1.192 RESID 19 (S): -1.305 -0.496 ----- 0.170 -0.681 0.472 RESID 20 (G): 2.606 ----- ----- -0.496 ----- 0.241 RESID 21 (K): 1.523 0.029 0.065 1.135 0.035 -0.210 RESID 22 (E): -1.418 0.275 0.079 -0.966 0.466 1.680 RESID 23 (G): ----- ----- ----- 0.501 ----- ----- RESID 25 (K): ----- 0.339 ----- -0.304 -1.090 ----- RESID 26 (Y): 4.688 -0.053 -1.019 -1.504 -0.815 1.650 RESID 27 (K): -5.069 0.267 0.734 0.096 1.972 -0.740 RESID 28 (L): 0.852 0.252 ----- -0.464 -2.751 0.608 RESID 29 (S): 1.450 -0.197 -0.901 0.620 0.288 1.722 RESID 30 (K): -5.992 -0.066 -0.542 0.485 -0.484 -0.248 RESID 31 (K): 0.445 -0.159 ----- 0.007 1.455 -0.025 RESID 32 (E): -0.202 -0.222 ----- -0.458 1.153 -0.632 RESID 33 (L): 1.851 -0.160 -1.131 -0.687 0.388 0.414 RESID 34 (K): -0.159 -0.267 ----- 1.227 0.093 -0.174 RESID 35 (E): -2.047 -0.137 -0.090 0.505 -0.902 -0.080 RESID 36 (L): 2.353 -0.306 ----- 2.479 0.216 0.128 RESID 37 (L): 1.164 -0.250 ----- 0.258 1.034 0.296 RESID 38 (Q): -2.349 -0.340 -0.601 -0.132 0.235 0.825 RESID 39 (T): 0.133 0.039 0.400 0.197 0.817 -0.110 RESID 40 (E): -2.845 0.319 0.867 -1.070 0.897 0.309 RESID 41 (L): 0.783 0.241 ----- -0.988 0.055 -0.653 RESID 42 (S): -1.705 -0.396 0.021 2.435 -1.172 -0.644 RESID 43 (G): 0.616 ----- ----- -0.895 ----- 0.072 RESID 44 (F): 2.470 0.197 -0.662 -1.427 0.966 -0.069 RESID 45 (L): 0.713 -0.196 ----- -0.861 0.765 0.419 RESID 46 (D): -0.371 -0.031 ----- -1.166 -0.074 -0.191 RESID 47 (A): -1.236 0.085 ----- -1.643 0.448 -0.484 RESID 48 (Q): -0.266 0.003 -1.584 -1.222 -0.398 -0.186 RESID 49 (K): ----- 0.154 ----- -1.631 1.000 ----- RESID 50 (D): -1.466 -0.117 ----- -0.354 0.718 0.062 RESID 51 (V): 0.977 0.022 ----- -1.211 -0.141 -0.037 RESID 52 (D): 1.660 0.117 -0.598 -0.919 0.972 -0.230 RESID 53 (A): -0.138 -0.120 0.575 0.011 0.554 0.324 RESID 54 (V): -1.844 -0.191 0.017 0.164 -0.881 0.442 RESID 55 (D): 1.685 -0.184 ----- 0.018 0.883 -0.851 RESID 56 (K): -0.466 -0.178 -0.501 0.871 0.070 -0.385 RESID 57 (V): 0.128 0.061 -0.703 -0.733 -0.746 -0.235 RESID 58 (M): 1.659 -0.209 -0.949 -0.620 0.117 0.124 RESID 59 (K): -2.285 -0.070 0.128 0.014 0.496 -0.068 RESID 60 (E): -0.889 -0.084 -0.232 -0.234 -0.006 0.136 RESID 61 (L): -0.512 0.211 1.232 -1.042 1.618 0.715 RESID 62 (D): -1.227 -0.254 ----- -0.456 -1.313 -0.002 RESID 63 (E): 2.026 -0.008 -0.479 -0.184 0.510 -0.481 RESID 64 (N): -3.680 0.204 0.425 -2.550 -1.801 0.058 RESID 65 (G): 2.692 ----- ----- 2.062 ----- -0.983 RESID 66 (D): -0.068 -0.070 ----- 0.318 -0.428 0.270 RESID 67 (G): 4.099 ----- ----- -0.442 ----- 1.160 RESID 68 (E): -3.445 0.280 0.263 -0.739 3.919 0.285 RESID 69 (V): 0.698 0.497 0.854 -0.309 0.289 0.661 RESID 70 (D): 3.802 0.197 -1.634 0.128 -0.891 1.124 RESID 71 (F): -2.395 -0.119 -0.260 2.869 0.150 0.221 RESID 72 (Q): -1.461 -0.150 -0.285 0.161 0.012 -0.390 RESID 73 (E): -0.400 0.046 ----- -1.155 0.328 -1.478 RESID 74 (Y): 0.108 -0.091 -1.117 -2.270 -0.672 -0.131 RESID 75 (V): 0.641 -0.842 -1.175 -0.638 -1.023 -0.350 RESID 76 (V): 1.826 -0.302 0.914 0.872 0.719 -0.935 RESID 77 (L): -1.249 0.095 -1.176 -0.575 -0.806 -1.065 RESID 78 (V): 0.368 -0.407 1.438 1.660 1.048 -0.371 RESID 79 (A): 1.404 -0.352 -0.787 1.084 -0.372 0.834 RESID 80 (A): -1.098 -0.034 2.187 0.286 -0.539 -0.612 RESID 81 (L): 0.762 0.032 -0.082 -0.629 0.412 0.204 RESID 82 (T): 3.275 -0.088 ----- 1.085 -0.842 0.546 RESID 83 (V): 1.017 -0.058 0.554 2.036 0.462 0.074 RESID 84 (A): -0.453 0.114 0.800 -0.295 -0.234 -0.558 RESID 85 (C): -1.229 0.059 -0.867 -5.107 14.489 0.065 RESID 86 (N): 0.735 -0.318 ----- 0.989 1.611 ----- RESID 87 (N): -1.399 -0.158 ----- -1.395 -0.882 -0.215 RESID 88 (F): -2.332 0.010 ----- -1.926 0.163 -0.298 RESID 89 (F): -1.732 0.050 ----- -1.920 -0.242 -0.371 RESID 90 (W): -0.618 0.029 ----- -2.377 -0.875 -0.448 RESID 91 (E): 2.782 -0.310 ----- 1.189 -1.286 -0.220 RESID 92 (N): 5.195 -0.031 ----- 2.693 2.094 -0.565 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 86 Average Difference: 0.017 +/- 2.133 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 95 Average Difference: -0.007 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 51 Average Difference: 0.135 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 90 Average Difference: 0.145 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.866 ppm Count: 85 Average Difference: -0.307 +/- 1.852 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 85 Average Difference: 0.008 +/- 0.630 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.739 0.018 RESID 2 (S): CA 57.482 57.482 57.433 0.049 RESID 2 (S): CB 64.893 64.893 67.140 -2.247 RESID 3 (E): N 123.948 123.948 122.019 1.929 RESID 3 (E): HA 4.125 4.125 4.053 0.072 RESID 3 (E): C 179.443 179.443 178.829 0.614 RESID 3 (E): CA 60.300 60.300 59.297 1.003 RESID 3 (E): CB 29.572 29.572 29.528 0.044 RESID 3 (E): H 9.442 9.442 8.904 0.538 RESID 4 (L): N 120.236 120.236 120.903 -0.667 RESID 4 (L): HA 4.075 4.075 4.042 0.033 RESID 4 (L): CA 58.091 58.091 57.518 0.573 RESID 4 (L): CB 42.502 42.502 41.742 0.759 RESID 4 (L): H 8.907 8.907 8.038 0.869 RESID 5 (E): N 119.034 119.034 119.382 -0.348 RESID 5 (E): HA 3.968 3.968 4.057 -0.089 RESID 5 (E): C 179.234 179.234 178.994 0.240 RESID 5 (E): CA 60.140 60.140 59.417 0.723 RESID 5 (E): CB 29.416 29.416 29.351 0.065 RESID 5 (E): H 8.296 8.296 7.819 0.477 RESID 6 (T): N 116.586 116.586 116.653 -0.067 RESID 6 (T): HA 4.008 4.008 3.988 0.020 RESID 6 (T): CA 66.397 66.397 66.255 0.142 RESID 6 (T): CB 68.595 68.595 68.620 -0.025 RESID 6 (T): H 8.282 8.282 8.244 0.038 RESID 7 (A): N 126.275 126.275 124.710 1.565 RESID 7 (A): HA 4.183 4.183 4.106 0.077 RESID 7 (A): CA 55.613 55.613 55.028 0.585 RESID 7 (A): CB 17.940 17.940 18.278 -0.338 RESID 7 (A): H 8.141 8.141 8.150 -0.009 RESID 8 (M): N 117.071 117.071 117.862 -0.791 RESID 8 (M): HA 3.834 3.834 4.033 -0.199 RESID 8 (M): C 177.846 177.846 178.803 -0.957 RESID 8 (M): CA 60.757 60.757 59.528 1.229 RESID 8 (M): CB 34.012 34.012 32.373 1.639 RESID 8 (M): H 8.269 8.269 8.234 0.035 RESID 9 (E): N 117.667 117.667 118.577 -0.910 RESID 9 (E): HA 3.928 3.928 4.131 -0.203 RESID 9 (E): C 178.933 178.933 179.394 -0.461 RESID 9 (E): CA 59.863 59.863 59.446 0.417 RESID 9 (E): CB 29.261 29.261 28.873 0.388 RESID 9 (E): H 8.105 8.105 8.458 -0.353 RESID 10 (T): N 118.326 118.326 118.162 0.164 RESID 10 (T): HA 4.075 4.075 4.068 0.007 RESID 10 (T): CA 67.311 67.311 66.920 0.391 RESID 10 (T): CB 67.934 67.934 68.668 -0.734 RESID 10 (T): H 8.407 8.407 8.198 0.209 RESID 11 (L): N 119.765 119.765 121.985 -2.220 RESID 11 (L): HA 3.928 3.928 4.098 -0.170 RESID 11 (L): C 180.896 180.896 179.100 1.796 RESID 11 (L): CA 59.281 59.281 58.381 0.900 RESID 11 (L): CB 41.600 41.600 41.420 0.180 RESID 11 (L): H 8.131 8.131 8.296 -0.165 RESID 12 (I): N 119.540 119.540 120.378 -0.838 RESID 12 (I): HA 3.955 3.955 3.827 0.128 RESID 12 (I): CA 65.732 65.732 65.833 -0.101 RESID 12 (I): CB 39.386 39.386 37.660 1.726 RESID 12 (I): H 7.715 7.715 8.480 -0.765 RESID 13 (N): N 121.587 121.587 118.602 2.985 RESID 13 (N): HA 4.531 4.531 4.554 -0.023 RESID 13 (N): C 178.867 178.867 178.316 0.551 RESID 13 (N): CA 56.429 56.429 56.240 0.189 RESID 13 (N): CB 38.062 38.062 38.123 -0.062 RESID 13 (N): H 9.040 9.040 8.604 0.436 RESID 14 (V): N 120.603 120.603 117.543 3.060 RESID 14 (V): HA 3.807 3.807 3.819 -0.012 RESID 14 (V): C 177.113 177.113 177.289 -0.176 RESID 14 (V): CA 66.508 66.508 66.274 0.234 RESID 14 (V): CB 31.597 31.597 31.550 0.047 RESID 14 (V): H 8.954 8.954 8.235 0.719 RESID 15 (F): N 117.585 117.585 122.322 -4.737 RESID 15 (F): HA 3.459 3.459 3.586 -0.127 RESID 15 (F): C 177.257 177.257 176.503 0.754 RESID 15 (F): CA 62.576 62.576 62.093 0.483 RESID 15 (F): CB 39.052 39.052 38.555 0.497 RESID 15 (F): H 6.956 6.956 8.327 -1.371 RESID 16 (H): N 115.204 115.204 119.835 -4.631 RESID 16 (H): HA 4.839 4.839 3.914 0.925 RESID 16 (H): CA 58.478 58.478 59.106 -0.628 RESID 16 (H): CB 28.920 28.920 29.637 -0.717 RESID 16 (H): H 7.736 7.736 8.547 -0.811 RESID 17 (A): N 123.201 123.201 121.797 1.404 RESID 17 (A): HA 4.036 4.036 3.770 0.266 RESID 17 (A): C 178.867 178.867 179.641 -0.774 RESID 17 (A): CA 54.145 54.145 54.974 -0.829 RESID 17 (A): CB 17.661 17.661 18.099 -0.438 RESID 17 (A): H 8.066 8.066 7.956 0.110 RESID 18 (H): N 113.974 113.974 117.104 -3.130 RESID 18 (H): HA 4.372 4.372 4.158 0.214 RESID 18 (H): C 175.568 175.568 177.772 -2.204 RESID 18 (H): CA 57.413 57.413 59.733 -2.320 RESID 18 (H): CB 32.753 32.753 29.645 3.108 RESID 18 (H): H 7.047 7.047 8.267 -1.220 RESID 19 (S): N 113.745 113.745 114.728 -0.983 RESID 19 (S): HA 3.658 3.658 4.066 -0.408 RESID 19 (S): CA 61.247 61.247 60.404 0.843 RESID 19 (S): CB 61.323 61.323 62.351 -1.028 RESID 19 (S): H 8.470 8.470 7.953 0.517 RESID 20 (G): N 111.711 111.711 108.621 3.090 RESID 20 (G): CA 45.382 45.382 45.495 -0.113 RESID 20 (G): H 7.739 7.739 7.479 0.260 RESID 21 (K): N 122.328 122.328 120.965 1.363 RESID 21 (K): HA 3.914 3.914 3.872 0.042 RESID 21 (K): C 177.192 177.192 176.902 0.290 RESID 21 (K): CA 59.337 59.337 58.143 1.194 RESID 21 (K): CB 32.688 32.688 32.661 0.027 RESID 21 (K): H 7.200 7.200 7.427 -0.227 RESID 22 (E): N 115.975 115.975 117.644 -1.669 RESID 22 (E): HA 4.657 4.657 4.323 0.334 RESID 22 (E): C 175.882 175.882 175.192 0.690 RESID 22 (E): CA 54.104 54.104 55.293 -1.189 RESID 22 (E): CB 33.003 33.003 32.252 0.751 RESID 22 (E): H 9.369 9.369 7.733 1.636 RESID 23 (G): CA 45.836 45.836 44.647 1.189 RESID 25 (K): HA 4.276 4.276 3.901 0.375 RESID 25 (K): CA 57.980 57.980 58.380 -0.400 RESID 25 (K): CB 31.208 31.208 32.435 -1.227 RESID 26 (Y): N 119.825 119.825 114.615 5.210 RESID 26 (Y): HA 4.705 4.705 4.750 -0.045 RESID 26 (Y): C 173.696 173.696 174.860 -1.164 RESID 26 (Y): CA 56.180 56.180 57.808 -1.628 RESID 26 (Y): CB 38.049 38.049 38.068 -0.019 RESID 26 (Y): H 9.414 9.414 7.843 1.571 RESID 27 (K): N 114.922 114.922 120.257 -5.335 RESID 27 (K): HA 5.120 5.120 4.930 0.190 RESID 27 (K): C 174.678 174.678 174.083 0.595 RESID 27 (K): CA 54.990 54.990 54.974 0.016 RESID 27 (K): CB 38.841 38.841 36.678 2.163 RESID 27 (K): H 7.107 7.107 7.884 -0.777 RESID 28 (L): N 125.976 125.976 127.263 -1.287 RESID 28 (L): HA 5.184 5.184 5.010 0.174 RESID 28 (L): CA 52.775 52.775 52.835 -0.060 RESID 28 (L): CB 43.037 43.037 46.036 -2.999 RESID 28 (L): H 9.757 9.757 9.300 0.457 RESID 29 (S): N 121.025 121.025 120.806 0.219 RESID 29 (S): HA 4.558 4.558 4.814 -0.256 RESID 29 (S): C 174.338 174.338 175.396 -1.058 RESID 29 (S): CA 56.208 56.208 56.112 0.096 RESID 29 (S): CB 65.480 65.480 65.833 -0.353 RESID 29 (S): H 9.908 9.908 8.238 1.670 RESID 30 (K): N 120.385 120.385 123.140 -2.755 RESID 30 (K): HA 3.847 3.847 3.854 -0.007 RESID 30 (K): C 177.859 177.859 178.449 -0.590 RESID 30 (K): CA 61.302 61.302 61.046 0.256 RESID 30 (K): CB 32.011 32.011 32.438 -0.427 RESID 30 (K): H 8.845 8.845 9.142 -0.297 RESID 31 (K): N 118.358 118.358 116.822 1.536 RESID 31 (K): HA 3.901 3.901 4.053 -0.152 RESID 31 (K): CA 59.613 59.613 59.126 0.487 RESID 31 (K): CB 32.999 32.999 31.852 1.147 RESID 31 (K): H 7.924 7.924 8.304 -0.380 RESID 32 (E): N 119.355 119.355 120.373 -1.018 RESID 32 (E): HA 3.901 3.901 4.088 -0.187 RESID 32 (E): CA 58.838 58.838 59.114 -0.276 RESID 32 (E): CB 30.663 30.663 29.727 0.936 RESID 32 (E): H 7.502 7.502 7.538 -0.036 RESID 33 (L): N 119.533 119.533 117.516 2.017 RESID 33 (L): HA 3.908 3.908 4.013 -0.105 RESID 33 (L): C 177.571 177.571 178.633 -1.062 RESID 33 (L): CA 57.775 57.775 58.593 -0.818 RESID 33 (L): CB 41.489 41.489 41.042 0.447 RESID 33 (L): H 9.076 9.076 8.681 0.395 RESID 34 (K): N 119.251 119.251 119.367 -0.116 RESID 34 (K): HA 3.646 3.646 3.909 -0.263 RESID 34 (K): CA 60.583 60.583 59.378 1.205 RESID 34 (K): CB 32.065 32.065 31.956 0.109 RESID 34 (K): H 8.262 8.262 8.423 -0.161 RESID 35 (E): N 117.642 117.642 119.777 -2.135 RESID 35 (E): HA 3.995 3.995 4.123 -0.128 RESID 35 (E): C 178.776 178.776 178.923 -0.147 RESID 35 (E): CA 59.586 59.586 59.112 0.474 RESID 35 (E): CB 28.949 28.949 29.801 -0.852 RESID 35 (E): H 7.742 7.742 7.800 -0.058 RESID 36 (L): N 124.753 124.753 122.418 2.335 RESID 36 (L): HA 2.696 2.696 2.975 -0.279 RESID 36 (L): CA 59.697 59.697 57.198 2.499 RESID 36 (L): CB 41.968 41.968 41.718 0.250 RESID 36 (L): H 8.304 8.304 8.176 0.128 RESID 37 (L): N 119.058 119.058 118.024 1.034 RESID 37 (L): HA 3.727 3.727 3.959 -0.232 RESID 37 (L): CA 58.312 58.312 58.029 0.284 RESID 37 (L): CB 41.800 41.800 40.874 0.926 RESID 37 (L): H 8.684 8.684 8.341 0.343 RESID 38 (Q): N 114.728 114.728 116.445 -1.717 RESID 38 (Q): HA 3.941 3.941 4.183 -0.242 RESID 38 (Q): C 177.584 177.584 178.279 -0.695 RESID 38 (Q): CA 58.478 58.478 58.689 -0.211 RESID 38 (Q): CB 29.027 29.027 28.954 0.073 RESID 38 (Q): H 8.510 8.510 7.637 0.873 RESID 39 (T): N 110.419 110.419 110.130 0.289 RESID 39 (T): HA 4.238 4.238 4.197 0.041 RESID 39 (T): C 176.341 176.341 175.811 0.530 RESID 39 (T): CA 64.874 64.874 64.990 -0.116 RESID 39 (T): CB 69.919 69.919 69.151 0.768 RESID 39 (T): H 7.863 7.863 8.087 -0.224 RESID 40 (E): N 117.514 117.514 120.721 -3.207 RESID 40 (E): HA 4.753 4.753 4.497 0.256 RESID 40 (E): C 177.807 177.807 176.656 1.151 RESID 40 (E): CA 56.482 56.482 57.079 -0.597 RESID 40 (E): CB 31.789 31.789 31.158 0.631 RESID 40 (E): H 8.468 8.468 8.131 0.337 RESID 41 (L): N 121.141 121.141 121.508 -0.367 RESID 41 (L): HA 5.013 5.013 4.610 0.403 RESID 41 (L): CA 52.830 52.830 54.482 -1.652 RESID 41 (L): CB 43.623 43.623 43.060 0.563 RESID 41 (L): H 7.682 7.682 8.201 -0.519 RESID 42 (S): N 116.557 116.557 118.037 -1.480 RESID 42 (S): HA 4.055 4.055 4.466 -0.411 RESID 42 (S): C 176.537 176.537 176.520 0.017 RESID 42 (S): CA 61.552 61.552 60.597 0.955 RESID 42 (S): CB 62.783 62.783 64.306 -1.523 RESID 42 (S): H 8.186 8.186 8.813 -0.627 RESID 43 (G): N 111.517 111.517 110.988 0.529 RESID 43 (G): CA 46.047 46.047 46.833 -0.786 RESID 43 (G): H 8.880 8.880 8.833 0.047 RESID 44 (F): N 122.405 122.405 119.375 3.030 RESID 44 (F): HA 4.357 4.357 4.169 0.188 RESID 44 (F): C 176.851 176.851 177.357 -0.506 RESID 44 (F): CA 59.835 59.835 61.081 -1.246 RESID 44 (F): CB 39.620 39.620 38.618 1.002 RESID 44 (F): H 7.972 7.972 8.062 -0.090 RESID 45 (L): N 119.444 119.444 118.449 0.995 RESID 45 (L): HA 3.929 3.929 4.150 -0.221 RESID 45 (L): CA 56.263 56.263 56.852 -0.589 RESID 45 (L): CB 41.957 41.957 41.300 0.657 RESID 45 (L): H 8.148 8.148 7.701 0.447 RESID 46 (D): N 120.023 120.023 120.291 -0.268 RESID 46 (D): HA 4.376 4.376 4.341 0.035 RESID 46 (D): CA 55.682 55.682 56.524 -0.842 RESID 46 (D): CB 40.788 40.788 40.880 -0.092 RESID 46 (D): H 8.307 8.307 8.409 -0.102 RESID 47 (A): N 121.156 121.156 120.201 0.955 RESID 47 (A): HA 4.156 4.156 4.098 0.058 RESID 47 (A): CA 52.913 52.913 53.803 -0.890 RESID 47 (A): CB 18.654 18.654 18.882 -0.228 RESID 47 (A): H 7.606 7.606 7.581 0.025 RESID 48 (Q): N 116.408 116.408 117.899 -1.491 RESID 48 (Q): HA 4.136 4.136 4.394 -0.258 RESID 48 (Q): C 175.882 175.882 176.171 -0.289 RESID 48 (Q): CA 55.362 55.362 54.797 0.565 RESID 48 (Q): CB 28.482 28.482 28.511 -0.029 RESID 48 (Q): H 7.665 7.665 7.540 0.125 RESID 49 (K): HA 4.129 4.129 4.090 0.039 RESID 49 (K): CA 56.706 56.706 57.730 -1.024 RESID 49 (K): CB 32.298 32.298 32.683 -0.385 RESID 50 (D): N 118.824 118.824 119.258 -0.434 RESID 50 (D): HA 4.548 4.548 4.632 -0.084 RESID 50 (D): CA 53.965 53.965 54.265 -0.300 RESID 50 (D): CB 42.035 42.035 41.447 0.588 RESID 50 (D): H 7.982 7.982 7.919 0.063 RESID 51 (V): N 121.055 121.055 119.249 1.806 RESID 51 (V): HA 3.951 3.951 3.898 0.053 RESID 51 (V): CA 63.656 63.656 64.784 -1.128 RESID 51 (V): CB 32.000 32.000 32.150 -0.150 RESID 51 (V): H 8.231 8.231 8.349 -0.118 RESID 52 (D): N 121.189 121.189 120.495 0.694 RESID 52 (D): HA 4.759 4.759 4.619 0.140 RESID 52 (D): C 176.367 176.367 177.239 -0.872 RESID 52 (D): CA 53.716 53.716 55.258 -1.542 RESID 52 (D): CB 40.399 40.399 39.355 1.044 RESID 52 (D): H 8.410 8.410 8.697 -0.287 RESID 53 (A): N 123.582 123.582 123.664 -0.082 RESID 53 (A): HA 3.932 3.932 4.044 -0.112 RESID 53 (A): C 179.208 179.208 178.692 0.516 RESID 53 (A): CA 55.267 55.267 55.205 0.062 RESID 53 (A): CB 19.157 19.157 18.531 0.626 RESID 53 (A): H 7.755 7.755 7.460 0.295 RESID 54 (V): N 116.235 116.235 118.194 -1.959 RESID 54 (V): HA 3.455 3.455 3.655 -0.200 RESID 54 (V): C 176.432 176.432 176.292 0.140 RESID 54 (V): CA 66.244 66.244 66.415 -0.171 RESID 54 (V): CB 30.764 30.764 31.590 -0.826 RESID 54 (V): H 8.300 8.300 7.577 0.723 RESID 55 (D): N 120.594 120.594 119.526 1.068 RESID 55 (D): HA 4.155 4.155 4.350 -0.195 RESID 55 (D): CA 57.584 57.584 57.867 -0.283 RESID 55 (D): CB 40.830 40.830 40.018 0.812 RESID 55 (D): H 7.684 7.684 7.656 0.028 RESID 56 (K): N 119.178 119.178 120.043 -0.865 RESID 56 (K): HA 3.928 3.928 4.028 -0.100 RESID 56 (K): C 178.697 178.697 179.248 -0.551 RESID 56 (K): CA 59.503 59.503 59.397 0.106 RESID 56 (K): CB 32.290 32.290 32.497 -0.207 RESID 56 (K): H 7.638 7.638 7.977 -0.339 RESID 57 (V): N 119.870 119.870 119.038 0.832 RESID 57 (V): HA 3.724 3.724 3.758 -0.034 RESID 57 (V): C 177.558 177.558 178.121 -0.563 RESID 57 (V): CA 65.926 65.926 66.353 -0.427 RESID 57 (V): CB 31.147 31.147 31.779 -0.632 RESID 57 (V): H 7.928 7.928 8.109 -0.181 RESID 58 (M): N 118.736 118.736 118.533 0.203 RESID 58 (M): HA 3.928 3.928 4.171 -0.243 RESID 58 (M): C 177.021 177.021 177.809 -0.788 RESID 58 (M): CA 58.534 58.534 58.927 -0.393 RESID 58 (M): CB 32.065 32.065 32.125 -0.060 RESID 58 (M): H 8.443 8.443 8.349 0.094 RESID 59 (K): N 116.214 116.214 118.933 -2.719 RESID 59 (K): HA 3.968 3.968 3.933 0.035 RESID 59 (K): C 178.893 178.893 178.430 0.463 RESID 59 (K): CA 58.866 58.866 59.621 -0.755 RESID 59 (K): CB 32.065 32.065 32.094 -0.029 RESID 59 (K): H 7.629 7.629 8.159 -0.530 RESID 60 (E): N 117.288 117.288 116.724 0.564 RESID 60 (E): HA 4.035 4.035 4.155 -0.120 RESID 60 (E): C 178.173 178.173 178.381 -0.208 RESID 60 (E): CA 58.229 58.229 58.247 -0.018 RESID 60 (E): CB 29.806 29.806 29.645 0.161 RESID 60 (E): H 7.599 7.599 7.552 0.047 RESID 61 (L): N 116.163 116.163 119.000 -2.837 RESID 61 (L): HA 4.370 4.370 4.166 0.204 RESID 61 (L): C 178.893 178.893 177.757 1.136 RESID 61 (L): CA 55.239 55.239 56.249 -1.010 RESID 61 (L): CB 43.941 43.941 42.209 1.732 RESID 61 (L): H 8.060 8.060 7.188 0.872 RESID 62 (D): N 116.934 116.934 117.891 -0.957 RESID 62 (D): HA 4.666 4.666 4.837 -0.171 RESID 62 (D): CA 53.245 53.245 53.837 -0.592 RESID 62 (D): CB 39.009 39.009 40.201 -1.192 RESID 62 (D): H 8.012 8.012 8.012 -0.000 RESID 63 (E): N 129.388 129.388 127.054 2.334 RESID 63 (E): HA 4.022 4.022 4.037 -0.015 RESID 63 (E): C 177.519 177.519 177.914 -0.395 RESID 63 (E): CA 58.672 58.672 58.792 -0.120 RESID 63 (E): CB 30.507 30.507 29.976 0.531 RESID 63 (E): H 8.356 8.356 8.367 -0.011 RESID 64 (N): N 112.751 112.751 116.291 -3.540 RESID 64 (N): HA 4.733 4.733 4.539 0.194 RESID 64 (N): C 176.498 176.498 176.049 0.449 RESID 64 (N): CA 51.889 51.889 54.406 -2.517 RESID 64 (N): CB 37.172 37.172 38.946 -1.774 RESID 64 (N): H 7.997 7.997 7.911 0.086 RESID 65 (G): N 109.265 109.265 106.896 2.369 RESID 65 (G): CA 47.403 47.403 45.593 1.810 RESID 65 (G): H 7.552 7.552 8.236 -0.684 RESID 66 (D): N 119.331 119.331 121.937 -2.606 RESID 66 (D): HA 4.532 4.532 4.468 0.064 RESID 66 (D): CA 53.190 53.190 54.296 -1.106 RESID 66 (D): CB 40.243 40.243 40.902 -0.659 RESID 66 (D): H 8.124 8.124 7.964 0.160 RESID 67 (G): N 113.348 113.348 107.484 5.864 RESID 67 (G): CA 45.604 45.604 44.855 0.749 RESID 67 (G): H 10.285 10.285 9.154 1.131 RESID 68 (E): N 117.060 117.060 120.023 -2.963 RESID 68 (E): HA 4.801 4.801 4.597 0.204 RESID 68 (E): C 175.176 175.176 175.075 0.101 RESID 68 (E): CA 54.510 54.510 55.190 -0.680 RESID 68 (E): CB 36.223 36.223 32.716 3.507 RESID 68 (E): H 7.732 7.732 8.832 -1.100 RESID 69 (V): N 125.264 125.264 122.030 3.234 RESID 69 (V): HA 5.240 5.240 4.832 0.408 RESID 69 (V): C 175.961 175.961 175.114 0.847 RESID 69 (V): CA 61.144 61.144 60.894 0.251 RESID 69 (V): CB 33.685 33.685 33.640 0.045 RESID 69 (V): H 9.392 9.392 8.824 0.568 RESID 70 (D): N 129.378 129.378 126.304 3.074 RESID 70 (D): HA 5.161 5.161 5.001 0.160 RESID 70 (D): C 175.032 175.032 176.728 -1.696 RESID 70 (D): CA 52.415 52.415 52.250 0.165 RESID 70 (D): CB 41.839 41.839 42.661 -0.822 RESID 70 (D): H 9.112 9.112 8.641 0.471 RESID 71 (F): N 118.452 118.452 120.875 -2.423 RESID 71 (F): HA 2.913 2.913 3.052 -0.139 RESID 71 (F): C 176.576 176.576 176.832 -0.256 RESID 71 (F): CA 63.434 63.434 60.571 2.863 RESID 71 (F): CB 39.231 39.231 39.095 0.136 RESID 71 (F): H 8.948 8.948 8.700 0.248 RESID 72 (Q): N 116.934 116.934 118.371 -1.437 RESID 72 (Q): HA 3.688 3.688 3.841 -0.153 RESID 72 (Q): C 178.056 178.056 178.341 -0.285 RESID 72 (Q): CA 59.593 59.593 59.423 0.170 RESID 72 (Q): CB 28.164 28.164 28.167 -0.003 RESID 72 (Q): H 8.012 8.012 8.414 -0.402 RESID 73 (E): N 120.208 120.208 120.592 -0.384 RESID 73 (E): HA 4.066 4.066 4.015 0.051 RESID 73 (E): CA 58.506 58.506 59.667 -1.161 RESID 73 (E): CB 30.117 30.117 29.787 0.330 RESID 73 (E): H 8.308 8.308 9.742 -1.434 RESID 74 (Y): N 121.623 121.623 121.674 -0.051 RESID 74 (Y): HA 4.089 4.089 4.184 -0.095 RESID 74 (Y): C 176.485 176.485 177.620 -1.135 RESID 74 (Y): CA 59.475 59.475 61.669 -2.194 RESID 74 (Y): CB 38.006 38.006 38.757 -0.751 RESID 74 (Y): H 8.339 8.339 8.517 -0.178 RESID 75 (V): N 120.827 120.827 119.539 1.288 RESID 75 (V): HA 2.874 2.874 3.703 -0.829 RESID 75 (V): C 176.563 176.563 178.002 -1.439 RESID 75 (V): CA 66.354 66.354 66.964 -0.610 RESID 75 (V): CB 30.651 30.651 31.601 -0.950 RESID 75 (V): H 8.088 8.088 8.369 -0.281 RESID 76 (V): N 120.216 120.216 118.167 2.049 RESID 76 (V): HA 3.415 3.415 3.709 -0.294 RESID 76 (V): C 178.645 178.645 177.573 1.072 RESID 76 (V): CA 66.858 66.858 66.395 0.463 RESID 76 (V): CB 31.300 31.300 31.118 0.182 RESID 76 (V): H 7.132 7.132 7.957 -0.825 RESID 77 (L): N 120.900 120.900 121.786 -0.886 RESID 77 (L): HA 4.028 4.028 3.884 0.144 RESID 77 (L): C 177.362 177.362 178.276 -0.914 RESID 77 (L): CA 57.675 57.675 58.385 -0.710 RESID 77 (L): CB 40.555 40.555 41.689 -1.134 RESID 77 (L): H 6.860 6.860 7.843 -0.983 RESID 78 (V): N 116.991 116.991 115.885 1.106 RESID 78 (V): HA 3.123 3.123 3.455 -0.332 RESID 78 (V): C 179.142 179.142 177.879 1.263 RESID 78 (V): CA 66.828 66.828 65.874 0.954 RESID 78 (V): CB 31.301 31.301 30.489 0.812 RESID 78 (V): H 7.519 7.519 7.998 -0.479 RESID 79 (A): N 124.679 124.679 123.766 0.913 RESID 79 (A): HA 3.687 3.687 4.006 -0.319 RESID 79 (A): C 178.213 178.213 179.080 -0.867 RESID 79 (A): CA 56.008 56.008 54.956 1.052 RESID 79 (A): CB 17.817 17.817 18.344 -0.527 RESID 79 (A): H 8.964 8.964 8.225 0.739 RESID 80 (A): N 120.376 120.376 121.363 -0.987 RESID 80 (A): HA 4.034 4.034 4.069 -0.035 RESID 80 (A): C 181.852 181.852 179.644 2.208 RESID 80 (A): CA 55.283 55.283 54.971 0.312 RESID 80 (A): CB 17.800 17.800 18.324 -0.524 RESID 80 (A): H 7.794 7.794 8.374 -0.580 RESID 81 (L): N 119.275 119.275 118.508 0.767 RESID 81 (L): HA 4.040 4.040 4.001 0.039 RESID 81 (L): C 179.168 179.168 179.277 -0.109 RESID 81 (L): CA 57.345 57.345 58.184 -0.839 RESID 81 (L): CB 41.645 41.645 41.227 0.418 RESID 81 (L): H 8.494 8.494 8.252 0.242 RESID 82 (T): N 119.781 119.781 116.817 2.964 RESID 82 (T): HA 3.800 3.800 3.875 -0.075 RESID 82 (T): CA 68.473 68.473 67.323 1.150 RESID 82 (T): CB 67.796 67.796 68.698 -0.902 RESID 82 (T): H 8.418 8.418 7.799 0.619 RESID 83 (V): N 122.419 122.419 121.603 0.816 RESID 83 (V): HA 3.702 3.702 3.744 -0.042 RESID 83 (V): C 177.781 177.781 176.541 1.240 RESID 83 (V): CA 67.311 67.311 65.872 1.439 RESID 83 (V): CB 31.675 31.675 31.709 -0.034 RESID 83 (V): H 8.164 8.164 8.114 0.049 RESID 84 (A): N 121.470 121.470 121.609 -0.139 RESID 84 (A): HA 4.148 4.148 4.111 0.037 RESID 84 (A): C 180.032 180.032 179.595 0.437 RESID 84 (A): CA 55.105 55.105 55.165 -0.060 RESID 84 (A): CB 17.798 17.798 17.846 -0.048 RESID 84 (A): H 7.877 7.877 8.355 -0.478 RESID 85 (C): N 117.473 117.473 118.976 -1.503 RESID 85 (C): HA 4.424 4.424 4.358 0.066 RESID 85 (C): C 176.092 176.092 176.896 -0.804 RESID 85 (C): CA 57.980 57.980 62.985 -5.005 RESID 85 (C): CB 40.555 40.555 26.108 14.447 RESID 85 (C): H 8.370 8.370 8.318 0.052 RESID 86 (N): N 119.886 119.886 118.813 1.073 RESID 86 (N): HA 4.236 4.236 4.584 -0.348 RESID 86 (N): CA 57.260 57.260 56.469 0.791 RESID 86 (N): CB 39.678 39.678 38.097 1.581 RESID 87 (N): N 117.136 117.136 118.596 -1.460 RESID 87 (N): HA 4.400 4.400 4.551 -0.151 RESID 87 (N): CA 55.032 55.032 56.149 -1.117 RESID 87 (N): CB 37.829 37.829 38.147 -0.318 RESID 87 (N): H 8.136 8.136 8.460 -0.324 RESID 88 (F): N 119.001 119.001 122.302 -3.301 RESID 88 (F): HA 4.290 4.290 4.214 0.076 RESID 88 (F): CA 59.697 59.697 61.532 -1.835 RESID 88 (F): CB 39.206 39.206 39.257 -0.051 RESID 88 (F): H 7.865 7.865 8.135 -0.270 RESID 89 (F): N 118.050 118.050 118.792 -0.742 RESID 89 (F): HA 4.210 4.210 4.163 0.047 RESID 89 (F): CA 59.500 59.500 61.191 -1.691 RESID 89 (F): CB 39.487 39.487 39.611 -0.124 RESID 89 (F): H 7.924 7.924 8.285 -0.361 RESID 90 (W): N 119.104 119.104 119.831 -0.727 RESID 90 (W): HA 4.476 4.476 4.451 0.025 RESID 90 (W): CA 57.688 57.688 59.496 -1.808 RESID 90 (W): CB 29.494 29.494 30.485 -0.991 RESID 90 (W): H 7.848 7.848 8.305 -0.457 RESID 91 (E): N 120.457 120.457 118.493 1.964 RESID 91 (E): HA 4.129 4.129 4.520 -0.391 RESID 91 (E): CA 57.039 57.039 54.898 2.141 RESID 91 (E): CB 30.033 30.033 32.065 -2.032 RESID 91 (E): H 7.816 7.816 8.062 -0.246 RESID 92 (N): N 125.418 125.418 122.078 3.340 RESID 92 (N): HA 4.410 4.410 4.530 -0.120 RESID 92 (N): CA 54.731 54.731 53.257 1.474 RESID 92 (N): CB 41.074 41.074 40.189 0.885 RESID 92 (N): H 7.846 7.846 8.406 -0.560 N HA C CA CB H RESID 3 (E): 1.929 0.072 0.614 1.003 0.044 0.538 RESID 4 (L): -0.667 0.033 ----- 0.573 0.759 0.869 RESID 5 (E): -0.348 -0.089 0.240 0.723 0.065 0.477 RESID 6 (T): -0.067 0.020 ----- 0.142 -0.025 0.038 RESID 7 (A): 1.565 0.077 ----- 0.585 -0.338 -0.009 RESID 8 (M): -0.791 -0.199 -0.957 1.229 1.639 0.035 RESID 9 (E): -0.910 -0.203 -0.461 0.417 0.388 -0.353 RESID 10 (T): 0.164 0.007 ----- 0.391 -0.734 0.209 RESID 11 (L): -2.220 -0.170 1.796 0.900 0.180 -0.165 RESID 12 (I): -0.838 0.128 ----- -0.101 1.726 -0.765 RESID 13 (N): 2.985 -0.023 0.551 0.189 -0.062 0.436 RESID 14 (V): 3.060 -0.012 -0.176 0.234 0.047 0.719 RESID 15 (F): -4.737 -0.127 0.754 0.483 0.497 -1.371 RESID 16 (H): -4.631 0.925 ----- -0.628 -0.717 -0.811 RESID 17 (A): 1.404 0.266 -0.774 -0.829 -0.438 0.110 RESID 18 (H): -3.130 0.214 -2.204 -2.320 3.108 -1.220 RESID 19 (S): -0.983 -0.408 ----- 0.843 -1.028 0.517 RESID 20 (G): 3.090 ----- ----- -0.113 ----- 0.260 RESID 21 (K): 1.363 0.042 0.290 1.194 0.027 -0.227 RESID 22 (E): -1.669 0.334 0.690 -1.189 0.751 1.636 RESID 23 (G): ----- ----- ----- 1.189 ----- ----- RESID 25 (K): ----- 0.375 ----- -0.400 -1.227 ----- RESID 26 (Y): 5.210 -0.045 -1.164 -1.628 -0.019 1.571 RESID 27 (K): -5.335 0.190 0.595 0.016 2.163 -0.777 RESID 28 (L): -1.287 0.174 ----- -0.060 -2.999 0.457 RESID 29 (S): 0.219 -0.256 -1.058 0.096 -0.353 1.670 RESID 30 (K): -2.755 -0.007 -0.590 0.256 -0.427 -0.297 RESID 31 (K): 1.536 -0.152 ----- 0.487 1.147 -0.380 RESID 32 (E): -1.018 -0.187 ----- -0.276 0.936 -0.036 RESID 33 (L): 2.017 -0.105 -1.062 -0.818 0.447 0.395 RESID 34 (K): -0.116 -0.263 ----- 1.205 0.109 -0.161 RESID 35 (E): -2.135 -0.128 -0.147 0.474 -0.852 -0.058 RESID 36 (L): 2.335 -0.279 ----- 2.499 0.250 0.128 RESID 37 (L): 1.034 -0.232 ----- 0.284 0.926 0.343 RESID 38 (Q): -1.717 -0.242 -0.695 -0.211 0.073 0.873 RESID 39 (T): 0.289 0.041 0.530 -0.116 0.768 -0.224 RESID 40 (E): -3.207 0.256 1.151 -0.597 0.631 0.337 RESID 41 (L): -0.367 0.403 ----- -1.652 0.563 -0.519 RESID 42 (S): -1.480 -0.411 0.017 0.955 -1.523 -0.627 RESID 43 (G): 0.529 ----- ----- -0.786 ----- 0.047 RESID 44 (F): 3.030 0.188 -0.506 -1.246 1.002 -0.090 RESID 45 (L): 0.995 -0.221 ----- -0.589 0.657 0.447 RESID 46 (D): -0.268 0.035 ----- -0.842 -0.092 -0.102 RESID 47 (A): 0.955 0.058 ----- -0.890 -0.228 0.025 RESID 48 (Q): -1.491 -0.258 -0.289 0.565 -0.029 0.125 RESID 49 (K): ----- 0.039 ----- -1.024 -0.385 ----- RESID 50 (D): -0.434 -0.084 ----- -0.300 0.588 0.063 RESID 51 (V): 1.806 0.053 ----- -1.128 -0.150 -0.118 RESID 52 (D): 0.694 0.140 -0.872 -1.542 1.044 -0.287 RESID 53 (A): -0.082 -0.112 0.516 0.062 0.626 0.295 RESID 54 (V): -1.959 -0.200 0.140 -0.171 -0.826 0.723 RESID 55 (D): 1.068 -0.195 ----- -0.283 0.812 0.028 RESID 56 (K): -0.865 -0.100 -0.551 0.106 -0.207 -0.339 RESID 57 (V): 0.832 -0.034 -0.563 -0.427 -0.632 -0.181 RESID 58 (M): 0.203 -0.243 -0.788 -0.393 -0.060 0.094 RESID 59 (K): -2.719 0.035 0.463 -0.755 -0.029 -0.530 RESID 60 (E): 0.564 -0.120 -0.208 -0.018 0.161 0.047 RESID 61 (L): -2.837 0.204 1.136 -1.010 1.732 0.872 RESID 62 (D): -0.957 -0.171 ----- -0.592 -1.192 -0.000 RESID 63 (E): 2.334 -0.015 -0.395 -0.120 0.531 -0.011 RESID 64 (N): -3.540 0.194 0.449 -2.517 -1.774 0.086 RESID 65 (G): 2.369 ----- ----- 1.810 ----- -0.684 RESID 66 (D): -2.606 0.064 ----- -1.106 -0.659 0.160 RESID 67 (G): 5.864 ----- ----- 0.749 ----- 1.131 RESID 68 (E): -2.963 0.204 0.101 -0.680 3.507 -1.100 RESID 69 (V): 3.234 0.408 0.847 0.251 0.045 0.568 RESID 70 (D): 3.074 0.160 -1.696 0.165 -0.822 0.471 RESID 71 (F): -2.423 -0.139 -0.256 2.863 0.136 0.248 RESID 72 (Q): -1.437 -0.153 -0.285 0.170 -0.003 -0.402 RESID 73 (E): -0.384 0.051 ----- -1.161 0.330 -1.434 RESID 74 (Y): -0.051 -0.095 -1.135 -2.194 -0.751 -0.178 RESID 75 (V): 1.288 -0.829 -1.439 -0.610 -0.950 -0.281 RESID 76 (V): 2.049 -0.294 1.072 0.463 0.182 -0.825 RESID 77 (L): -0.886 0.144 -0.914 -0.710 -1.134 -0.983 RESID 78 (V): 1.106 -0.332 1.263 0.954 0.812 -0.479 RESID 79 (A): 0.913 -0.319 -0.867 1.052 -0.527 0.739 RESID 80 (A): -0.987 -0.035 2.208 0.312 -0.524 -0.580 RESID 81 (L): 0.767 0.039 -0.109 -0.839 0.418 0.242 RESID 82 (T): 2.964 -0.075 ----- 1.150 -0.902 0.619 RESID 83 (V): 0.816 -0.042 1.240 1.439 -0.034 0.049 RESID 84 (A): -0.139 0.037 0.437 -0.060 -0.048 -0.478 RESID 85 (C): -1.503 0.066 -0.804 -5.005 14.447 0.052 RESID 86 (N): 1.073 -0.348 ----- 0.791 1.581 ----- RESID 87 (N): -1.460 -0.151 ----- -1.117 -0.318 -0.324 RESID 88 (F): -3.301 0.076 ----- -1.835 -0.051 -0.270 RESID 89 (F): -0.742 0.047 ----- -1.691 -0.124 -0.361 RESID 90 (W): -0.727 0.025 ----- -1.808 -0.991 -0.457 RESID 91 (E): 1.964 -0.391 ----- 2.141 -2.032 -0.246 RESID 92 (N): 3.340 -0.120 ----- 1.474 0.885 -0.560 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 86 Average Difference: 0.036 +/- 2.160 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 95 Average Difference: -0.001 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 51 Average Difference: 0.076 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 90 Average Difference: 0.127 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.868 ppm Count: 85 Average Difference: -0.215 +/- 1.866 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 85 Average Difference: 0.006 +/- 0.602 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.481 0.276 RESID 2 (S): CA 57.482 57.482 57.898 -0.416 RESID 2 (S): CB 64.893 64.893 64.140 0.753 RESID 3 (E): N 123.948 123.948 123.425 0.523 RESID 3 (E): HA 4.125 4.125 4.034 0.091 RESID 3 (E): C 179.443 179.443 177.598 1.845 RESID 3 (E): CA 60.300 60.300 59.031 1.269 RESID 3 (E): CB 29.572 29.572 29.441 0.131 RESID 3 (E): H 9.442 9.442 8.626 0.816 RESID 4 (L): N 120.236 120.236 119.996 0.240 RESID 4 (L): HA 4.075 4.075 3.971 0.104 RESID 4 (L): CA 58.091 58.091 57.822 0.269 RESID 4 (L): CB 42.502 42.502 41.907 0.595 RESID 4 (L): H 8.907 8.907 8.034 0.873 RESID 5 (E): N 119.034 119.034 118.245 0.789 RESID 5 (E): HA 3.968 3.968 4.072 -0.104 RESID 5 (E): C 179.234 179.234 179.140 0.094 RESID 5 (E): CA 60.140 60.140 59.377 0.763 RESID 5 (E): CB 29.416 29.416 29.007 0.409 RESID 5 (E): H 8.296 8.296 8.275 0.021 RESID 6 (T): N 116.586 116.586 117.196 -0.610 RESID 6 (T): HA 4.008 4.008 4.027 -0.019 RESID 6 (T): CA 66.397 66.397 66.442 -0.045 RESID 6 (T): CB 68.595 68.595 68.625 -0.030 RESID 6 (T): H 8.282 8.282 7.534 0.748 RESID 7 (A): N 126.275 126.275 124.553 1.722 RESID 7 (A): HA 4.183 4.183 4.109 0.074 RESID 7 (A): CA 55.613 55.613 55.020 0.593 RESID 7 (A): CB 17.940 17.940 18.299 -0.359 RESID 7 (A): H 8.141 8.141 8.110 0.031 RESID 8 (M): N 117.071 117.071 118.142 -1.071 RESID 8 (M): HA 3.834 3.834 3.993 -0.159 RESID 8 (M): C 177.846 177.846 178.832 -0.986 RESID 8 (M): CA 60.757 60.757 59.687 1.070 RESID 8 (M): CB 34.012 34.012 32.505 1.508 RESID 8 (M): H 8.269 8.269 8.218 0.051 RESID 9 (E): N 117.667 117.667 118.779 -1.112 RESID 9 (E): HA 3.928 3.928 4.037 -0.109 RESID 9 (E): C 178.933 178.933 179.185 -0.252 RESID 9 (E): CA 59.863 59.863 59.825 0.038 RESID 9 (E): CB 29.261 29.261 29.453 -0.192 RESID 9 (E): H 8.105 8.105 8.669 -0.564 RESID 10 (T): N 118.326 118.326 117.656 0.670 RESID 10 (T): HA 4.075 4.075 4.090 -0.015 RESID 10 (T): CA 67.311 67.311 66.792 0.519 RESID 10 (T): CB 67.934 67.934 68.463 -0.529 RESID 10 (T): H 8.407 8.407 8.163 0.244 RESID 11 (L): N 119.765 119.765 121.815 -2.050 RESID 11 (L): HA 3.928 3.928 4.084 -0.156 RESID 11 (L): C 180.896 180.896 179.225 1.671 RESID 11 (L): CA 59.281 59.281 58.380 0.901 RESID 11 (L): CB 41.600 41.600 41.305 0.295 RESID 11 (L): H 8.131 8.131 8.244 -0.113 RESID 12 (I): N 119.540 119.540 120.357 -0.817 RESID 12 (I): HA 3.955 3.955 3.788 0.167 RESID 12 (I): CA 65.732 65.732 65.793 -0.061 RESID 12 (I): CB 39.386 39.386 37.626 1.760 RESID 12 (I): H 7.715 7.715 8.463 -0.748 RESID 13 (N): N 121.587 121.587 118.697 2.890 RESID 13 (N): HA 4.531 4.531 4.539 -0.008 RESID 13 (N): C 178.867 178.867 178.210 0.657 RESID 13 (N): CA 56.429 56.429 56.236 0.193 RESID 13 (N): CB 38.062 38.062 38.270 -0.208 RESID 13 (N): H 9.040 9.040 8.464 0.576 RESID 14 (V): N 120.603 120.603 118.135 2.468 RESID 14 (V): HA 3.807 3.807 3.832 -0.025 RESID 14 (V): C 177.113 177.113 177.302 -0.189 RESID 14 (V): CA 66.508 66.508 66.163 0.345 RESID 14 (V): CB 31.597 31.597 31.370 0.227 RESID 14 (V): H 8.954 8.954 8.278 0.676 RESID 15 (F): N 117.585 117.585 121.806 -4.221 RESID 15 (F): HA 3.459 3.459 3.552 -0.093 RESID 15 (F): C 177.257 177.257 176.443 0.814 RESID 15 (F): CA 62.576 62.576 62.277 0.299 RESID 15 (F): CB 39.052 39.052 38.570 0.482 RESID 15 (F): H 6.956 6.956 8.239 -1.283 RESID 16 (H): N 115.204 115.204 119.823 -4.619 RESID 16 (H): HA 4.839 4.839 3.900 0.939 RESID 16 (H): CA 58.478 58.478 59.153 -0.675 RESID 16 (H): CB 28.920 28.920 29.582 -0.662 RESID 16 (H): H 7.736 7.736 8.568 -0.832 RESID 17 (A): N 123.201 123.201 121.707 1.494 RESID 17 (A): HA 4.036 4.036 3.777 0.259 RESID 17 (A): C 178.867 178.867 179.681 -0.814 RESID 17 (A): CA 54.145 54.145 54.970 -0.825 RESID 17 (A): CB 17.661 17.661 18.105 -0.444 RESID 17 (A): H 8.066 8.066 7.940 0.126 RESID 18 (H): N 113.974 113.974 117.202 -3.228 RESID 18 (H): HA 4.372 4.372 4.157 0.215 RESID 18 (H): C 175.568 175.568 177.782 -2.214 RESID 18 (H): CA 57.413 57.413 59.614 -2.201 RESID 18 (H): CB 32.753 32.753 29.590 3.163 RESID 18 (H): H 7.047 7.047 8.213 -1.165 RESID 19 (S): N 113.745 113.745 114.516 -0.771 RESID 19 (S): HA 3.658 3.658 4.038 -0.380 RESID 19 (S): CA 61.247 61.247 60.519 0.728 RESID 19 (S): CB 61.323 61.323 62.371 -1.048 RESID 19 (S): H 8.470 8.470 7.865 0.605 RESID 20 (G): N 111.711 111.711 108.403 3.308 RESID 20 (G): CA 45.382 45.382 45.640 -0.258 RESID 20 (G): H 7.739 7.739 7.433 0.306 RESID 21 (K): N 122.328 122.328 120.738 1.590 RESID 21 (K): HA 3.914 3.914 3.949 -0.035 RESID 21 (K): C 177.192 177.192 176.776 0.416 RESID 21 (K): CA 59.337 59.337 58.100 1.236 RESID 21 (K): CB 32.688 32.688 32.745 -0.057 RESID 21 (K): H 7.200 7.200 7.403 -0.203 RESID 22 (E): N 115.975 115.975 117.869 -1.894 RESID 22 (E): HA 4.657 4.657 4.323 0.334 RESID 22 (E): C 175.882 175.882 175.240 0.642 RESID 22 (E): CA 54.104 54.104 55.276 -1.171 RESID 22 (E): CB 33.003 33.003 32.121 0.882 RESID 22 (E): H 9.369 9.369 7.727 1.642 RESID 23 (G): CA 45.836 45.836 44.662 1.174 RESID 25 (K): HA 4.276 4.276 3.916 0.360 RESID 25 (K): CA 57.980 57.980 59.024 -1.044 RESID 25 (K): CB 31.208 31.208 32.379 -1.171 RESID 26 (Y): N 119.825 119.825 116.093 3.732 RESID 26 (Y): HA 4.705 4.705 4.781 -0.076 RESID 26 (Y): C 173.696 173.696 175.038 -1.342 RESID 26 (Y): CA 56.180 56.180 58.278 -2.098 RESID 26 (Y): CB 38.049 38.049 38.094 -0.045 RESID 26 (Y): H 9.414 9.414 8.089 1.325 RESID 27 (K): N 114.922 114.922 120.104 -5.182 RESID 27 (K): HA 5.120 5.120 4.901 0.219 RESID 27 (K): C 174.678 174.678 174.048 0.630 RESID 27 (K): CA 54.990 54.990 54.962 0.028 RESID 27 (K): CB 38.841 38.841 36.747 2.094 RESID 27 (K): H 7.107 7.107 7.912 -0.805 RESID 28 (L): N 125.976 125.976 125.874 0.102 RESID 28 (L): HA 5.184 5.184 4.929 0.255 RESID 28 (L): CA 52.775 52.775 53.123 -0.348 RESID 28 (L): CB 43.037 43.037 46.041 -3.004 RESID 28 (L): H 9.757 9.757 9.068 0.689 RESID 29 (S): N 121.025 121.025 119.939 1.086 RESID 29 (S): HA 4.558 4.558 4.780 -0.222 RESID 29 (S): C 174.338 174.338 175.273 -0.935 RESID 29 (S): CA 56.208 56.208 55.989 0.220 RESID 29 (S): CB 65.480 65.480 65.238 0.242 RESID 29 (S): H 9.908 9.908 8.196 1.712 RESID 30 (K): N 120.385 120.385 126.437 -6.052 RESID 30 (K): HA 3.847 3.847 3.907 -0.060 RESID 30 (K): C 177.859 177.859 178.401 -0.542 RESID 30 (K): CA 61.302 61.302 60.844 0.458 RESID 30 (K): CB 32.011 32.011 32.492 -0.481 RESID 30 (K): H 8.845 8.845 9.125 -0.280 RESID 31 (K): N 118.358 118.358 117.884 0.474 RESID 31 (K): HA 3.901 3.901 4.062 -0.161 RESID 31 (K): CA 59.613 59.613 59.597 0.016 RESID 31 (K): CB 32.999 32.999 31.531 1.468 RESID 31 (K): H 7.924 7.924 8.032 -0.108 RESID 32 (E): N 119.355 119.355 119.717 -0.362 RESID 32 (E): HA 3.901 3.901 4.117 -0.216 RESID 32 (E): CA 58.838 58.838 59.310 -0.472 RESID 32 (E): CB 30.663 30.663 29.501 1.162 RESID 32 (E): H 7.502 7.502 8.197 -0.695 RESID 33 (L): N 119.533 119.533 117.468 2.065 RESID 33 (L): HA 3.908 3.908 4.030 -0.122 RESID 33 (L): C 177.571 177.571 178.635 -1.064 RESID 33 (L): CA 57.775 57.775 58.474 -0.699 RESID 33 (L): CB 41.489 41.489 41.019 0.470 RESID 33 (L): H 9.076 9.076 8.682 0.394 RESID 34 (K): N 119.251 119.251 119.523 -0.272 RESID 34 (K): HA 3.646 3.646 3.911 -0.265 RESID 34 (K): CA 60.583 60.583 59.382 1.201 RESID 34 (K): CB 32.065 32.065 31.974 0.091 RESID 34 (K): H 8.262 8.262 8.368 -0.106 RESID 35 (E): N 117.642 117.642 119.602 -1.960 RESID 35 (E): HA 3.995 3.995 4.140 -0.145 RESID 35 (E): C 178.776 178.776 178.900 -0.124 RESID 35 (E): CA 59.586 59.586 59.108 0.478 RESID 35 (E): CB 28.949 28.949 29.869 -0.920 RESID 35 (E): H 7.742 7.742 7.829 -0.087 RESID 36 (L): N 124.753 124.753 122.403 2.350 RESID 36 (L): HA 2.696 2.696 3.020 -0.324 RESID 36 (L): CA 59.697 59.697 57.227 2.470 RESID 36 (L): CB 41.968 41.968 41.707 0.261 RESID 36 (L): H 8.304 8.304 8.219 0.085 RESID 37 (L): N 119.058 119.058 117.806 1.252 RESID 37 (L): HA 3.727 3.727 3.986 -0.259 RESID 37 (L): CA 58.312 58.312 58.012 0.300 RESID 37 (L): CB 41.800 41.800 40.748 1.052 RESID 37 (L): H 8.684 8.684 8.429 0.255 RESID 38 (Q): N 114.728 114.728 117.131 -2.403 RESID 38 (Q): HA 3.941 3.941 4.276 -0.335 RESID 38 (Q): C 177.584 177.584 178.321 -0.737 RESID 38 (Q): CA 58.478 58.478 58.612 -0.134 RESID 38 (Q): CB 29.027 29.027 28.992 0.035 RESID 38 (Q): H 8.510 8.510 7.666 0.844 RESID 39 (T): N 110.419 110.419 110.009 0.410 RESID 39 (T): HA 4.238 4.238 4.173 0.065 RESID 39 (T): C 176.341 176.341 176.302 0.039 RESID 39 (T): CA 64.874 64.874 64.621 0.253 RESID 39 (T): CB 69.919 69.919 69.300 0.619 RESID 39 (T): H 7.863 7.863 8.005 -0.142 RESID 40 (E): N 117.514 117.514 120.201 -2.687 RESID 40 (E): HA 4.753 4.753 4.416 0.337 RESID 40 (E): C 177.807 177.807 176.750 1.057 RESID 40 (E): CA 56.482 56.482 57.488 -1.006 RESID 40 (E): CB 31.789 31.789 30.929 0.860 RESID 40 (E): H 8.468 8.468 8.180 0.288 RESID 41 (L): N 121.141 121.141 120.367 0.774 RESID 41 (L): HA 5.013 5.013 4.756 0.257 RESID 41 (L): CA 52.830 52.830 53.851 -1.021 RESID 41 (L): CB 43.623 43.623 43.512 0.111 RESID 41 (L): H 7.682 7.682 8.377 -0.695 RESID 42 (S): N 116.557 116.557 117.967 -1.410 RESID 42 (S): HA 4.055 4.055 4.437 -0.382 RESID 42 (S): C 176.537 176.537 176.460 0.077 RESID 42 (S): CA 61.552 61.552 59.485 2.067 RESID 42 (S): CB 62.783 62.783 63.786 -1.004 RESID 42 (S): H 8.186 8.186 8.868 -0.682 RESID 43 (G): N 111.517 111.517 110.915 0.602 RESID 43 (G): CA 46.047 46.047 47.001 -0.954 RESID 43 (G): H 8.880 8.880 8.786 0.094 RESID 44 (F): N 122.405 122.405 119.407 2.998 RESID 44 (F): HA 4.357 4.357 4.174 0.183 RESID 44 (F): C 176.851 176.851 177.330 -0.479 RESID 44 (F): CA 59.835 59.835 61.165 -1.330 RESID 44 (F): CB 39.620 39.620 38.573 1.047 RESID 44 (F): H 7.972 7.972 8.045 -0.073 RESID 45 (L): N 119.444 119.444 118.289 1.155 RESID 45 (L): HA 3.929 3.929 4.168 -0.239 RESID 45 (L): CA 56.263 56.263 56.892 -0.630 RESID 45 (L): CB 41.957 41.957 41.347 0.610 RESID 45 (L): H 8.148 8.148 7.742 0.406 RESID 46 (D): N 120.023 120.023 120.292 -0.269 RESID 46 (D): HA 4.376 4.376 4.351 0.025 RESID 46 (D): CA 55.682 55.682 56.491 -0.809 RESID 46 (D): CB 40.788 40.788 40.899 -0.111 RESID 46 (D): H 8.307 8.307 8.532 -0.225 RESID 47 (A): N 121.156 121.156 120.262 0.894 RESID 47 (A): HA 4.156 4.156 4.096 0.060 RESID 47 (A): CA 52.913 52.913 53.807 -0.894 RESID 47 (A): CB 18.654 18.654 18.872 -0.218 RESID 47 (A): H 7.606 7.606 7.640 -0.034 RESID 48 (Q): N 116.408 116.408 118.238 -1.830 RESID 48 (Q): HA 4.136 4.136 4.414 -0.278 RESID 48 (Q): C 175.882 175.882 175.898 -0.016 RESID 48 (Q): CA 55.362 55.362 54.825 0.537 RESID 48 (Q): CB 28.482 28.482 28.621 -0.139 RESID 48 (Q): H 7.665 7.665 7.517 0.148 RESID 49 (K): HA 4.129 4.129 4.040 0.089 RESID 49 (K): CA 56.706 56.706 57.823 -1.117 RESID 49 (K): CB 32.298 32.298 32.712 -0.414 RESID 50 (D): N 118.824 118.824 119.424 -0.600 RESID 50 (D): HA 4.548 4.548 4.633 -0.085 RESID 50 (D): CA 53.965 53.965 54.224 -0.259 RESID 50 (D): CB 42.035 42.035 41.420 0.615 RESID 50 (D): H 7.982 7.982 7.954 0.028 RESID 51 (V): N 121.055 121.055 119.375 1.680 RESID 51 (V): HA 3.951 3.951 3.869 0.082 RESID 51 (V): CA 63.656 63.656 64.873 -1.217 RESID 51 (V): CB 32.000 32.000 32.147 -0.146 RESID 51 (V): H 8.231 8.231 8.373 -0.142 RESID 52 (D): N 121.189 121.189 120.810 0.379 RESID 52 (D): HA 4.759 4.759 4.538 0.221 RESID 52 (D): C 176.367 176.367 177.484 -1.117 RESID 52 (D): CA 53.716 53.716 55.907 -2.191 RESID 52 (D): CB 40.399 40.399 39.432 0.967 RESID 52 (D): H 8.410 8.410 8.747 -0.337 RESID 53 (A): N 123.582 123.582 123.558 0.024 RESID 53 (A): HA 3.932 3.932 4.032 -0.100 RESID 53 (A): C 179.208 179.208 178.896 0.312 RESID 53 (A): CA 55.267 55.267 55.163 0.104 RESID 53 (A): CB 19.157 19.157 18.448 0.709 RESID 53 (A): H 7.755 7.755 7.487 0.268 RESID 54 (V): N 116.235 116.235 118.477 -2.242 RESID 54 (V): HA 3.455 3.455 3.744 -0.289 RESID 54 (V): C 176.432 176.432 176.713 -0.281 RESID 54 (V): CA 66.244 66.244 65.847 0.398 RESID 54 (V): CB 30.764 30.764 31.135 -0.371 RESID 54 (V): H 8.300 8.300 7.571 0.729 RESID 55 (D): N 120.594 120.594 119.588 1.006 RESID 55 (D): HA 4.155 4.155 4.355 -0.200 RESID 55 (D): CA 57.584 57.584 58.012 -0.428 RESID 55 (D): CB 40.830 40.830 40.084 0.746 RESID 55 (D): H 7.684 7.684 7.603 0.081 RESID 56 (K): N 119.178 119.178 120.132 -0.954 RESID 56 (K): HA 3.928 3.928 4.048 -0.120 RESID 56 (K): C 178.697 178.697 179.290 -0.593 RESID 56 (K): CA 59.503 59.503 59.408 0.095 RESID 56 (K): CB 32.290 32.290 32.536 -0.246 RESID 56 (K): H 7.638 7.638 8.023 -0.385 RESID 57 (V): N 119.870 119.870 119.206 0.664 RESID 57 (V): HA 3.724 3.724 3.783 -0.059 RESID 57 (V): C 177.558 177.558 178.388 -0.830 RESID 57 (V): CA 65.926 65.926 66.474 -0.548 RESID 57 (V): CB 31.147 31.147 31.690 -0.543 RESID 57 (V): H 7.928 7.928 8.191 -0.263 RESID 58 (M): N 118.736 118.736 118.480 0.256 RESID 58 (M): HA 3.928 3.928 4.222 -0.294 RESID 58 (M): C 177.021 177.021 177.872 -0.851 RESID 58 (M): CA 58.534 58.534 58.718 -0.184 RESID 58 (M): CB 32.065 32.065 32.198 -0.133 RESID 58 (M): H 8.443 8.443 8.481 -0.038 RESID 59 (K): N 116.214 116.214 119.019 -2.805 RESID 59 (K): HA 3.968 3.968 3.963 0.005 RESID 59 (K): C 178.893 178.893 178.469 0.424 RESID 59 (K): CA 58.866 58.866 58.907 -0.041 RESID 59 (K): CB 32.065 32.065 31.736 0.328 RESID 59 (K): H 7.629 7.629 8.177 -0.548 RESID 60 (E): N 117.288 117.288 116.843 0.445 RESID 60 (E): HA 4.035 4.035 4.147 -0.112 RESID 60 (E): C 178.173 178.173 178.479 -0.306 RESID 60 (E): CA 58.229 58.229 58.327 -0.098 RESID 60 (E): CB 29.806 29.806 29.564 0.242 RESID 60 (E): H 7.599 7.599 7.517 0.082 RESID 61 (L): N 116.163 116.163 118.870 -2.707 RESID 61 (L): HA 4.370 4.370 4.170 0.200 RESID 61 (L): C 178.893 178.893 178.213 0.680 RESID 61 (L): CA 55.239 55.239 56.445 -1.206 RESID 61 (L): CB 43.941 43.941 42.206 1.735 RESID 61 (L): H 8.060 8.060 7.217 0.843 RESID 62 (D): N 116.934 116.934 118.606 -1.672 RESID 62 (D): HA 4.666 4.666 4.923 -0.257 RESID 62 (D): CA 53.245 53.245 53.703 -0.458 RESID 62 (D): CB 39.009 39.009 39.429 -0.420 RESID 62 (D): H 8.012 8.012 8.135 -0.123 RESID 63 (E): N 129.388 129.388 124.052 5.336 RESID 63 (E): HA 4.022 4.022 3.987 0.035 RESID 63 (E): C 177.519 177.519 177.895 -0.376 RESID 63 (E): CA 58.672 58.672 58.751 -0.079 RESID 63 (E): CB 30.507 30.507 29.897 0.610 RESID 63 (E): H 8.356 8.356 8.657 -0.301 RESID 64 (N): N 112.751 112.751 116.616 -3.865 RESID 64 (N): HA 4.733 4.733 4.512 0.221 RESID 64 (N): C 176.498 176.498 176.300 0.198 RESID 64 (N): CA 51.889 51.889 54.327 -2.438 RESID 64 (N): CB 37.172 37.172 39.162 -1.990 RESID 64 (N): H 7.997 7.997 7.816 0.181 RESID 65 (G): N 109.265 109.265 107.827 1.438 RESID 65 (G): CA 47.403 47.403 45.417 1.986 RESID 65 (G): H 7.552 7.552 8.372 -0.820 RESID 66 (D): N 119.331 119.331 121.042 -1.711 RESID 66 (D): HA 4.532 4.532 4.601 -0.069 RESID 66 (D): CA 53.190 53.190 52.945 0.245 RESID 66 (D): CB 40.243 40.243 40.799 -0.556 RESID 66 (D): H 8.124 8.124 8.185 -0.061 RESID 67 (G): N 113.348 113.348 108.808 4.540 RESID 67 (G): CA 45.604 45.604 45.656 -0.052 RESID 67 (G): H 10.285 10.285 9.208 1.077 RESID 68 (E): N 117.060 117.060 118.510 -1.450 RESID 68 (E): HA 4.801 4.801 4.808 -0.007 RESID 68 (E): C 175.176 175.176 174.826 0.350 RESID 68 (E): CA 54.510 54.510 54.770 -0.260 RESID 68 (E): CB 36.223 36.223 33.097 3.126 RESID 68 (E): H 7.732 7.732 8.859 -1.127 RESID 69 (V): N 125.264 125.264 120.950 4.314 RESID 69 (V): HA 5.240 5.240 4.673 0.568 RESID 69 (V): C 175.961 175.961 175.317 0.644 RESID 69 (V): CA 61.144 61.144 61.289 -0.145 RESID 69 (V): CB 33.685 33.685 33.201 0.484 RESID 69 (V): H 9.392 9.392 8.932 0.460 RESID 70 (D): N 129.378 129.378 125.494 3.884 RESID 70 (D): HA 5.161 5.161 4.973 0.188 RESID 70 (D): C 175.032 175.032 176.915 -1.883 RESID 70 (D): CA 52.415 52.415 52.021 0.394 RESID 70 (D): CB 41.839 41.839 43.586 -1.746 RESID 70 (D): H 9.112 9.112 9.037 0.075 RESID 71 (F): N 118.452 118.452 123.659 -5.207 RESID 71 (F): HA 2.913 2.913 3.032 -0.119 RESID 71 (F): C 176.576 176.576 176.808 -0.232 RESID 71 (F): CA 63.434 63.434 60.443 2.991 RESID 71 (F): CB 39.231 39.231 38.974 0.257 RESID 71 (F): H 8.948 8.948 8.958 -0.010 RESID 72 (Q): N 116.934 116.934 117.768 -0.834 RESID 72 (Q): HA 3.688 3.688 3.834 -0.146 RESID 72 (Q): C 178.056 178.056 178.241 -0.185 RESID 72 (Q): CA 59.593 59.593 59.772 -0.179 RESID 72 (Q): CB 28.164 28.164 27.886 0.278 RESID 72 (Q): H 8.012 8.012 8.693 -0.681 RESID 73 (E): N 120.208 120.208 120.688 -0.480 RESID 73 (E): HA 4.066 4.066 4.047 0.019 RESID 73 (E): CA 58.506 58.506 59.705 -1.199 RESID 73 (E): CB 30.117 30.117 29.380 0.737 RESID 73 (E): H 8.308 8.308 7.739 0.569 RESID 74 (Y): N 121.623 121.623 121.536 0.087 RESID 74 (Y): HA 4.089 4.089 4.194 -0.105 RESID 74 (Y): C 176.485 176.485 177.552 -1.067 RESID 74 (Y): CA 59.475 59.475 61.752 -2.277 RESID 74 (Y): CB 38.006 38.006 38.767 -0.761 RESID 74 (Y): H 8.339 8.339 8.689 -0.350 RESID 75 (V): N 120.827 120.827 119.436 1.391 RESID 75 (V): HA 2.874 2.874 3.591 -0.717 RESID 75 (V): C 176.563 176.563 177.606 -1.043 RESID 75 (V): CA 66.354 66.354 67.102 -0.748 RESID 75 (V): CB 30.651 30.651 31.963 -1.312 RESID 75 (V): H 8.088 8.088 8.384 -0.296 RESID 76 (V): N 120.216 120.216 118.161 2.055 RESID 76 (V): HA 3.415 3.415 3.668 -0.253 RESID 76 (V): C 178.645 178.645 177.288 1.357 RESID 76 (V): CA 66.858 66.858 66.312 0.546 RESID 76 (V): CB 31.300 31.300 31.235 0.065 RESID 76 (V): H 7.132 7.132 7.974 -0.842 RESID 77 (L): N 120.900 120.900 121.618 -0.718 RESID 77 (L): HA 4.028 4.028 3.937 0.091 RESID 77 (L): C 177.362 177.362 178.296 -0.934 RESID 77 (L): CA 57.675 57.675 58.259 -0.584 RESID 77 (L): CB 40.555 40.555 41.459 -0.904 RESID 77 (L): H 6.860 6.860 7.879 -1.019 RESID 78 (V): N 116.991 116.991 116.634 0.357 RESID 78 (V): HA 3.123 3.123 3.533 -0.410 RESID 78 (V): C 179.142 179.142 177.697 1.445 RESID 78 (V): CA 66.828 66.828 65.146 1.682 RESID 78 (V): CB 31.301 31.301 30.267 1.034 RESID 78 (V): H 7.519 7.519 7.927 -0.408 RESID 79 (A): N 124.679 124.679 123.301 1.378 RESID 79 (A): HA 3.687 3.687 4.027 -0.340 RESID 79 (A): C 178.213 178.213 178.986 -0.773 RESID 79 (A): CA 56.008 56.008 54.951 1.057 RESID 79 (A): CB 17.817 17.817 18.159 -0.342 RESID 79 (A): H 8.964 8.964 8.132 0.833 RESID 80 (A): N 120.376 120.376 121.433 -1.057 RESID 80 (A): HA 4.034 4.034 4.066 -0.032 RESID 80 (A): C 181.852 181.852 179.655 2.197 RESID 80 (A): CA 55.283 55.283 54.980 0.303 RESID 80 (A): CB 17.800 17.800 18.335 -0.536 RESID 80 (A): H 7.794 7.794 8.375 -0.581 RESID 81 (L): N 119.275 119.275 118.521 0.754 RESID 81 (L): HA 4.040 4.040 4.005 0.035 RESID 81 (L): C 179.168 179.168 179.379 -0.211 RESID 81 (L): CA 57.345 57.345 58.240 -0.895 RESID 81 (L): CB 41.645 41.645 41.204 0.441 RESID 81 (L): H 8.494 8.494 8.275 0.219 RESID 82 (T): N 119.781 119.781 116.542 3.239 RESID 82 (T): HA 3.800 3.800 3.906 -0.106 RESID 82 (T): CA 68.473 68.473 67.191 1.282 RESID 82 (T): CB 67.796 67.796 68.602 -0.806 RESID 82 (T): H 8.418 8.418 7.914 0.504 RESID 83 (V): N 122.419 122.419 122.022 0.397 RESID 83 (V): HA 3.702 3.702 3.794 -0.092 RESID 83 (V): C 177.781 177.781 177.349 0.432 RESID 83 (V): CA 67.311 67.311 65.304 2.007 RESID 83 (V): CB 31.675 31.675 31.112 0.563 RESID 83 (V): H 8.164 8.164 8.190 -0.026 RESID 84 (A): N 121.470 121.470 122.249 -0.779 RESID 84 (A): HA 4.148 4.148 4.332 -0.184 RESID 84 (A): C 180.032 180.032 179.890 0.142 RESID 84 (A): CA 55.105 55.105 55.027 0.078 RESID 84 (A): CB 17.798 17.798 17.800 -0.002 RESID 84 (A): H 7.877 7.877 8.333 -0.456 RESID 85 (C): N 117.473 117.473 119.338 -1.865 RESID 85 (C): HA 4.424 4.424 4.324 0.100 RESID 85 (C): C 176.092 176.092 176.779 -0.687 RESID 85 (C): CA 57.980 57.980 62.727 -4.747 RESID 85 (C): CB 40.555 40.555 26.201 14.354 RESID 85 (C): H 8.370 8.370 8.251 0.119 RESID 86 (N): N 119.886 119.886 119.011 0.875 RESID 86 (N): HA 4.236 4.236 4.459 -0.223 RESID 86 (N): CA 57.260 57.260 57.236 0.024 RESID 86 (N): CB 39.678 39.678 38.517 1.161 RESID 87 (N): N 117.136 117.136 118.747 -1.611 RESID 87 (N): HA 4.400 4.400 4.516 -0.116 RESID 87 (N): CA 55.032 55.032 56.457 -1.425 RESID 87 (N): CB 37.829 37.829 38.481 -0.652 RESID 87 (N): H 8.136 8.136 8.382 -0.246 RESID 88 (F): N 119.001 119.001 122.305 -3.304 RESID 88 (F): HA 4.290 4.290 4.205 0.085 RESID 88 (F): CA 59.697 59.697 61.636 -1.939 RESID 88 (F): CB 39.206 39.206 39.279 -0.073 RESID 88 (F): H 7.865 7.865 8.314 -0.449 RESID 89 (F): N 118.050 118.050 120.053 -2.003 RESID 89 (F): HA 4.210 4.210 4.187 0.023 RESID 89 (F): CA 59.500 59.500 61.718 -2.218 RESID 89 (F): CB 39.487 39.487 39.651 -0.164 RESID 89 (F): H 7.924 7.924 8.667 -0.743 RESID 90 (W): N 119.104 119.104 121.385 -2.281 RESID 90 (W): HA 4.476 4.476 4.311 0.165 RESID 90 (W): CA 57.688 57.688 60.572 -2.884 RESID 90 (W): CB 29.494 29.494 29.641 -0.147 RESID 90 (W): H 7.848 7.848 8.795 -0.947 RESID 91 (E): N 120.457 120.457 118.796 1.661 RESID 91 (E): HA 4.129 4.129 4.241 -0.112 RESID 91 (E): CA 57.039 57.039 58.181 -1.142 RESID 91 (E): CB 30.033 30.033 30.142 -0.109 RESID 91 (E): H 7.816 7.816 8.143 -0.327 RESID 92 (N): N 125.418 125.418 118.329 7.089 RESID 92 (N): HA 4.410 4.410 4.497 -0.087 RESID 92 (N): CA 54.731 54.731 52.759 1.972 RESID 92 (N): CB 41.074 41.074 38.350 2.724 RESID 92 (N): H 7.846 7.846 7.691 0.155 N HA C CA CB H RESID 3 (E): 0.523 0.091 1.845 1.269 0.131 0.816 RESID 4 (L): 0.240 0.104 ----- 0.269 0.595 0.873 RESID 5 (E): 0.789 -0.104 0.094 0.763 0.409 0.021 RESID 6 (T): -0.610 -0.019 ----- -0.045 -0.030 0.748 RESID 7 (A): 1.722 0.074 ----- 0.593 -0.359 0.031 RESID 8 (M): -1.071 -0.159 -0.986 1.070 1.508 0.051 RESID 9 (E): -1.112 -0.109 -0.252 0.038 -0.192 -0.564 RESID 10 (T): 0.670 -0.015 ----- 0.519 -0.529 0.244 RESID 11 (L): -2.050 -0.156 1.671 0.901 0.295 -0.113 RESID 12 (I): -0.817 0.167 ----- -0.061 1.760 -0.748 RESID 13 (N): 2.890 -0.008 0.657 0.193 -0.208 0.576 RESID 14 (V): 2.468 -0.025 -0.189 0.345 0.227 0.676 RESID 15 (F): -4.221 -0.093 0.814 0.299 0.482 -1.283 RESID 16 (H): -4.619 0.939 ----- -0.675 -0.662 -0.832 RESID 17 (A): 1.494 0.259 -0.814 -0.825 -0.444 0.126 RESID 18 (H): -3.228 0.215 -2.214 -2.201 3.163 -1.165 RESID 19 (S): -0.771 -0.380 ----- 0.728 -1.048 0.605 RESID 20 (G): 3.308 ----- ----- -0.258 ----- 0.306 RESID 21 (K): 1.590 -0.035 0.416 1.236 -0.057 -0.203 RESID 22 (E): -1.894 0.334 0.642 -1.171 0.882 1.642 RESID 23 (G): ----- ----- ----- 1.174 ----- ----- RESID 25 (K): ----- 0.360 ----- -1.044 -1.171 ----- RESID 26 (Y): 3.732 -0.076 -1.342 -2.098 -0.045 1.325 RESID 27 (K): -5.182 0.219 0.630 0.028 2.094 -0.805 RESID 28 (L): 0.102 0.255 ----- -0.348 -3.004 0.689 RESID 29 (S): 1.086 -0.222 -0.935 0.220 0.242 1.712 RESID 30 (K): -6.052 -0.060 -0.542 0.458 -0.481 -0.280 RESID 31 (K): 0.474 -0.161 ----- 0.016 1.468 -0.108 RESID 32 (E): -0.362 -0.216 ----- -0.472 1.162 -0.695 RESID 33 (L): 2.065 -0.122 -1.064 -0.699 0.470 0.394 RESID 34 (K): -0.272 -0.265 ----- 1.201 0.091 -0.106 RESID 35 (E): -1.960 -0.145 -0.124 0.478 -0.920 -0.087 RESID 36 (L): 2.350 -0.324 ----- 2.470 0.261 0.085 RESID 37 (L): 1.252 -0.259 ----- 0.300 1.052 0.255 RESID 38 (Q): -2.403 -0.335 -0.737 -0.134 0.035 0.844 RESID 39 (T): 0.410 0.065 0.039 0.253 0.619 -0.142 RESID 40 (E): -2.687 0.337 1.057 -1.006 0.860 0.288 RESID 41 (L): 0.774 0.257 ----- -1.021 0.111 -0.695 RESID 42 (S): -1.410 -0.382 0.077 2.067 -1.004 -0.682 RESID 43 (G): 0.602 ----- ----- -0.954 ----- 0.094 RESID 44 (F): 2.998 0.183 -0.479 -1.330 1.047 -0.073 RESID 45 (L): 1.155 -0.239 ----- -0.630 0.610 0.406 RESID 46 (D): -0.269 0.025 ----- -0.809 -0.111 -0.225 RESID 47 (A): 0.894 0.060 ----- -0.894 -0.218 -0.034 RESID 48 (Q): -1.830 -0.278 -0.016 0.537 -0.139 0.148 RESID 49 (K): ----- 0.089 ----- -1.117 -0.414 ----- RESID 50 (D): -0.600 -0.085 ----- -0.259 0.615 0.028 RESID 51 (V): 1.680 0.082 ----- -1.217 -0.146 -0.142 RESID 52 (D): 0.379 0.221 -1.117 -2.191 0.967 -0.337 RESID 53 (A): 0.024 -0.100 0.312 0.104 0.709 0.268 RESID 54 (V): -2.242 -0.289 -0.281 0.398 -0.371 0.729 RESID 55 (D): 1.006 -0.200 ----- -0.428 0.746 0.081 RESID 56 (K): -0.954 -0.120 -0.593 0.095 -0.246 -0.385 RESID 57 (V): 0.664 -0.059 -0.830 -0.548 -0.543 -0.263 RESID 58 (M): 0.256 -0.294 -0.851 -0.184 -0.133 -0.038 RESID 59 (K): -2.805 0.005 0.424 -0.041 0.328 -0.548 RESID 60 (E): 0.445 -0.112 -0.306 -0.098 0.242 0.082 RESID 61 (L): -2.707 0.200 0.680 -1.206 1.735 0.843 RESID 62 (D): -1.672 -0.257 ----- -0.458 -0.420 -0.123 RESID 63 (E): 5.336 0.035 -0.376 -0.079 0.610 -0.301 RESID 64 (N): -3.865 0.221 0.198 -2.438 -1.990 0.181 RESID 65 (G): 1.438 ----- ----- 1.986 ----- -0.820 RESID 66 (D): -1.711 -0.069 ----- 0.245 -0.556 -0.061 RESID 67 (G): 4.540 ----- ----- -0.052 ----- 1.077 RESID 68 (E): -1.450 -0.007 0.350 -0.260 3.126 -1.127 RESID 69 (V): 4.314 0.568 0.644 -0.145 0.484 0.460 RESID 70 (D): 3.884 0.188 -1.883 0.394 -1.746 0.075 RESID 71 (F): -5.207 -0.119 -0.232 2.991 0.257 -0.010 RESID 72 (Q): -0.834 -0.146 -0.185 -0.179 0.278 -0.681 RESID 73 (E): -0.480 0.019 ----- -1.199 0.737 0.569 RESID 74 (Y): 0.087 -0.105 -1.067 -2.277 -0.761 -0.350 RESID 75 (V): 1.391 -0.717 -1.043 -0.748 -1.312 -0.296 RESID 76 (V): 2.055 -0.253 1.357 0.546 0.065 -0.842 RESID 77 (L): -0.718 0.091 -0.934 -0.584 -0.904 -1.019 RESID 78 (V): 0.357 -0.410 1.445 1.682 1.034 -0.408 RESID 79 (A): 1.378 -0.340 -0.773 1.057 -0.342 0.833 RESID 80 (A): -1.057 -0.032 2.197 0.303 -0.536 -0.581 RESID 81 (L): 0.754 0.035 -0.211 -0.895 0.441 0.219 RESID 82 (T): 3.239 -0.106 ----- 1.282 -0.806 0.504 RESID 83 (V): 0.397 -0.092 0.432 2.007 0.563 -0.026 RESID 84 (A): -0.779 -0.184 0.142 0.078 -0.002 -0.456 RESID 85 (C): -1.865 0.100 -0.687 -4.747 14.354 0.119 RESID 86 (N): 0.875 -0.223 ----- 0.024 1.161 ----- RESID 87 (N): -1.611 -0.116 ----- -1.425 -0.652 -0.246 RESID 88 (F): -3.304 0.085 ----- -1.939 -0.073 -0.449 RESID 89 (F): -2.003 0.023 ----- -2.218 -0.164 -0.743 RESID 90 (W): -2.281 0.165 ----- -2.884 -0.147 -0.947 RESID 91 (E): 1.661 -0.112 ----- -1.142 -0.109 -0.327 RESID 92 (N): 7.089 -0.087 ----- 1.972 2.724 0.155 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 86 Average Difference: 0.048 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 95 Average Difference: -0.002 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 51 Average Difference: 0.097 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 90 Average Difference: 0.172 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.848 ppm Count: 85 Average Difference: -0.335 +/- 1.828 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 85 Average Difference: 0.014 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.386 0.371 RESID 2 (S): CA 57.482 57.482 57.824 -0.342 RESID 2 (S): CB 64.893 64.893 64.475 0.418 RESID 3 (E): N 123.948 123.948 122.954 0.994 RESID 3 (E): HA 4.125 4.125 4.090 0.035 RESID 3 (E): C 179.443 179.443 179.290 0.153 RESID 3 (E): CA 60.300 60.300 59.643 0.657 RESID 3 (E): CB 29.572 29.572 29.607 -0.035 RESID 3 (E): H 9.442 9.442 8.884 0.558 RESID 4 (L): N 120.236 120.236 119.241 0.995 RESID 4 (L): HA 4.075 4.075 3.976 0.099 RESID 4 (L): CA 58.091 58.091 58.001 0.090 RESID 4 (L): CB 42.502 42.502 41.489 1.014 RESID 4 (L): H 8.907 8.907 8.148 0.759 RESID 5 (E): N 119.034 119.034 117.620 1.414 RESID 5 (E): HA 3.968 3.968 3.971 -0.003 RESID 5 (E): C 179.234 179.234 178.478 0.756 RESID 5 (E): CA 60.140 60.140 59.774 0.366 RESID 5 (E): CB 29.416 29.416 29.108 0.308 RESID 5 (E): H 8.296 8.296 8.346 -0.050 RESID 6 (T): N 116.586 116.586 116.680 -0.094 RESID 6 (T): HA 4.008 4.008 4.049 -0.041 RESID 6 (T): CA 66.397 66.397 66.606 -0.209 RESID 6 (T): CB 68.595 68.595 68.397 0.198 RESID 6 (T): H 8.282 8.282 7.916 0.366 RESID 7 (A): N 126.275 126.275 125.289 0.986 RESID 7 (A): HA 4.183 4.183 4.144 0.039 RESID 7 (A): CA 55.613 55.613 55.091 0.522 RESID 7 (A): CB 17.940 17.940 18.168 -0.228 RESID 7 (A): H 8.141 8.141 8.198 -0.057 RESID 8 (M): N 117.071 117.071 118.116 -1.045 RESID 8 (M): HA 3.834 3.834 4.000 -0.166 RESID 8 (M): C 177.846 177.846 178.835 -0.989 RESID 8 (M): CA 60.757 60.757 59.707 1.050 RESID 8 (M): CB 34.012 34.012 32.520 1.492 RESID 8 (M): H 8.269 8.269 8.262 0.007 RESID 9 (E): N 117.667 117.667 118.808 -1.141 RESID 9 (E): HA 3.928 3.928 4.050 -0.122 RESID 9 (E): C 178.933 178.933 179.192 -0.259 RESID 9 (E): CA 59.863 59.863 59.838 0.025 RESID 9 (E): CB 29.261 29.261 29.473 -0.212 RESID 9 (E): H 8.105 8.105 8.647 -0.542 RESID 10 (T): N 118.326 118.326 117.678 0.648 RESID 10 (T): HA 4.075 4.075 4.096 -0.021 RESID 10 (T): CA 67.311 67.311 66.816 0.495 RESID 10 (T): CB 67.934 67.934 68.487 -0.553 RESID 10 (T): H 8.407 8.407 8.193 0.214 RESID 11 (L): N 119.765 119.765 121.878 -2.113 RESID 11 (L): HA 3.928 3.928 4.109 -0.181 RESID 11 (L): C 180.896 180.896 179.269 1.627 RESID 11 (L): CA 59.281 59.281 58.398 0.883 RESID 11 (L): CB 41.600 41.600 41.324 0.276 RESID 11 (L): H 8.131 8.131 8.337 -0.206 RESID 12 (I): N 119.540 119.540 120.402 -0.862 RESID 12 (I): HA 3.955 3.955 3.820 0.135 RESID 12 (I): CA 65.732 65.732 65.846 -0.114 RESID 12 (I): CB 39.386 39.386 37.652 1.734 RESID 12 (I): H 7.715 7.715 8.477 -0.762 RESID 13 (N): N 121.587 121.587 118.599 2.988 RESID 13 (N): HA 4.531 4.531 4.571 -0.040 RESID 13 (N): C 178.867 178.867 178.233 0.634 RESID 13 (N): CA 56.429 56.429 56.213 0.216 RESID 13 (N): CB 38.062 38.062 38.082 -0.020 RESID 13 (N): H 9.040 9.040 8.609 0.431 RESID 14 (V): N 120.603 120.603 118.399 2.204 RESID 14 (V): HA 3.807 3.807 3.851 -0.044 RESID 14 (V): C 177.113 177.113 177.281 -0.168 RESID 14 (V): CA 66.508 66.508 65.402 1.106 RESID 14 (V): CB 31.597 31.597 30.516 1.081 RESID 14 (V): H 8.954 8.954 8.427 0.527 RESID 15 (F): N 117.585 117.585 122.757 -5.172 RESID 15 (F): HA 3.459 3.459 3.629 -0.170 RESID 15 (F): C 177.257 177.257 176.528 0.729 RESID 15 (F): CA 62.576 62.576 62.323 0.253 RESID 15 (F): CB 39.052 39.052 38.405 0.647 RESID 15 (F): H 6.956 6.956 8.363 -1.407 RESID 16 (H): N 115.204 115.204 120.028 -4.824 RESID 16 (H): HA 4.839 4.839 3.923 0.916 RESID 16 (H): CA 58.478 58.478 59.145 -0.667 RESID 16 (H): CB 28.920 28.920 29.656 -0.736 RESID 16 (H): H 7.736 7.736 8.523 -0.787 RESID 17 (A): N 123.201 123.201 121.683 1.518 RESID 17 (A): HA 4.036 4.036 3.800 0.236 RESID 17 (A): C 178.867 178.867 179.219 -0.352 RESID 17 (A): CA 54.145 54.145 54.987 -0.842 RESID 17 (A): CB 17.661 17.661 17.752 -0.091 RESID 17 (A): H 8.066 8.066 8.006 0.060 RESID 18 (H): N 113.974 113.974 118.095 -4.121 RESID 18 (H): HA 4.372 4.372 4.055 0.317 RESID 18 (H): C 175.568 175.568 177.005 -1.437 RESID 18 (H): CA 57.413 57.413 58.882 -1.468 RESID 18 (H): CB 32.753 32.753 30.246 2.507 RESID 18 (H): H 7.047 7.047 8.169 -1.122 RESID 19 (S): N 113.745 113.745 114.852 -1.107 RESID 19 (S): HA 3.658 3.658 3.689 -0.031 RESID 19 (S): CA 61.247 61.247 61.097 0.150 RESID 19 (S): CB 61.323 61.323 62.040 -0.717 RESID 19 (S): H 8.470 8.470 8.008 0.462 RESID 20 (G): N 111.711 111.711 109.133 2.578 RESID 20 (G): CA 45.382 45.382 45.951 -0.569 RESID 20 (G): H 7.739 7.739 7.541 0.198 RESID 21 (K): N 122.328 122.328 120.892 1.436 RESID 21 (K): HA 3.914 3.914 3.923 -0.009 RESID 21 (K): C 177.192 177.192 176.859 0.333 RESID 21 (K): CA 59.337 59.337 58.131 1.206 RESID 21 (K): CB 32.688 32.688 32.777 -0.089 RESID 21 (K): H 7.200 7.200 7.426 -0.226 RESID 22 (E): N 115.975 115.975 117.935 -1.960 RESID 22 (E): HA 4.657 4.657 4.313 0.344 RESID 22 (E): C 175.882 175.882 175.694 0.188 RESID 22 (E): CA 54.104 54.104 55.297 -1.194 RESID 22 (E): CB 33.003 33.003 31.949 1.054 RESID 22 (E): H 9.369 9.369 7.616 1.753 RESID 23 (G): CA 45.836 45.836 45.090 0.746 RESID 25 (K): HA 4.276 4.276 3.966 0.310 RESID 25 (K): CA 57.980 57.980 58.306 -0.326 RESID 25 (K): CB 31.208 31.208 32.329 -1.121 RESID 26 (Y): N 119.825 119.825 114.430 5.395 RESID 26 (Y): HA 4.705 4.705 4.694 0.011 RESID 26 (Y): C 173.696 173.696 174.833 -1.137 RESID 26 (Y): CA 56.180 56.180 58.157 -1.977 RESID 26 (Y): CB 38.049 38.049 38.571 -0.522 RESID 26 (Y): H 9.414 9.414 7.817 1.597 RESID 27 (K): N 114.922 114.922 119.600 -4.678 RESID 27 (K): HA 5.120 5.120 4.808 0.312 RESID 27 (K): C 174.678 174.678 173.985 0.693 RESID 27 (K): CA 54.990 54.990 54.901 0.089 RESID 27 (K): CB 38.841 38.841 36.943 1.899 RESID 27 (K): H 7.107 7.107 7.768 -0.661 RESID 28 (L): N 125.976 125.976 124.535 1.441 RESID 28 (L): HA 5.184 5.184 4.631 0.553 RESID 28 (L): CA 52.775 52.775 53.566 -0.791 RESID 28 (L): CB 43.037 43.037 45.483 -2.446 RESID 28 (L): H 9.757 9.757 8.938 0.819 RESID 29 (S): N 121.025 121.025 119.415 1.610 RESID 29 (S): HA 4.558 4.558 4.798 -0.240 RESID 29 (S): C 174.338 174.338 175.074 -0.736 RESID 29 (S): CA 56.208 56.208 55.819 0.389 RESID 29 (S): CB 65.480 65.480 64.643 0.837 RESID 29 (S): H 9.908 9.908 8.156 1.752 RESID 30 (K): N 120.385 120.385 126.847 -6.462 RESID 30 (K): HA 3.847 3.847 3.950 -0.103 RESID 30 (K): C 177.859 177.859 178.389 -0.530 RESID 30 (K): CA 61.302 61.302 60.718 0.584 RESID 30 (K): CB 32.011 32.011 32.509 -0.498 RESID 30 (K): H 8.845 8.845 9.170 -0.325 RESID 31 (K): N 118.358 118.358 117.941 0.417 RESID 31 (K): HA 3.901 3.901 4.074 -0.173 RESID 31 (K): CA 59.613 59.613 59.624 -0.012 RESID 31 (K): CB 32.999 32.999 31.538 1.461 RESID 31 (K): H 7.924 7.924 8.100 -0.176 RESID 32 (E): N 119.355 119.355 119.689 -0.334 RESID 32 (E): HA 3.901 3.901 4.256 -0.355 RESID 32 (E): CA 58.838 58.838 59.412 -0.574 RESID 32 (E): CB 30.663 30.663 29.503 1.160 RESID 32 (E): H 7.502 7.502 8.221 -0.719 RESID 33 (L): N 119.533 119.533 117.586 1.947 RESID 33 (L): HA 3.908 3.908 4.019 -0.111 RESID 33 (L): C 177.571 177.571 178.582 -1.011 RESID 33 (L): CA 57.775 57.775 58.471 -0.696 RESID 33 (L): CB 41.489 41.489 41.102 0.387 RESID 33 (L): H 9.076 9.076 8.794 0.282 RESID 34 (K): N 119.251 119.251 119.570 -0.319 RESID 34 (K): HA 3.646 3.646 3.897 -0.251 RESID 34 (K): CA 60.583 60.583 59.372 1.211 RESID 34 (K): CB 32.065 32.065 31.940 0.125 RESID 34 (K): H 8.262 8.262 8.444 -0.182 RESID 35 (E): N 117.642 117.642 119.514 -1.872 RESID 35 (E): HA 3.995 3.995 4.063 -0.068 RESID 35 (E): C 178.776 178.776 178.792 -0.016 RESID 35 (E): CA 59.586 59.586 58.999 0.586 RESID 35 (E): CB 28.949 28.949 29.706 -0.757 RESID 35 (E): H 7.742 7.742 7.820 -0.078 RESID 36 (L): N 124.753 124.753 122.301 2.452 RESID 36 (L): HA 2.696 2.696 3.810 -1.114 RESID 36 (L): CA 59.697 59.697 57.445 2.252 RESID 36 (L): CB 41.968 41.968 41.665 0.303 RESID 36 (L): H 8.304 8.304 7.739 0.565 RESID 37 (L): N 119.058 119.058 117.891 1.167 RESID 37 (L): HA 3.727 3.727 3.964 -0.237 RESID 37 (L): CA 58.312 58.312 58.102 0.210 RESID 37 (L): CB 41.800 41.800 40.848 0.952 RESID 37 (L): H 8.684 8.684 8.301 0.383 RESID 38 (Q): N 114.728 114.728 116.432 -1.704 RESID 38 (Q): HA 3.941 3.941 4.218 -0.277 RESID 38 (Q): C 177.584 177.584 178.109 -0.525 RESID 38 (Q): CA 58.478 58.478 58.509 -0.031 RESID 38 (Q): CB 29.027 29.027 28.760 0.267 RESID 38 (Q): H 8.510 8.510 7.647 0.863 RESID 39 (T): N 110.419 110.419 110.029 0.390 RESID 39 (T): HA 4.238 4.238 4.174 0.064 RESID 39 (T): C 176.341 176.341 175.671 0.670 RESID 39 (T): CA 64.874 64.874 64.585 0.289 RESID 39 (T): CB 69.919 69.919 69.101 0.818 RESID 39 (T): H 7.863 7.863 7.876 -0.013 RESID 40 (E): N 117.514 117.514 120.168 -2.654 RESID 40 (E): HA 4.753 4.753 4.492 0.261 RESID 40 (E): C 177.807 177.807 176.836 0.971 RESID 40 (E): CA 56.482 56.482 57.188 -0.706 RESID 40 (E): CB 31.789 31.789 31.185 0.604 RESID 40 (E): H 8.468 8.468 8.186 0.282 RESID 41 (L): N 121.141 121.141 120.881 0.260 RESID 41 (L): HA 5.013 5.013 4.706 0.307 RESID 41 (L): CA 52.830 52.830 54.072 -1.242 RESID 41 (L): CB 43.623 43.623 43.085 0.538 RESID 41 (L): H 7.682 7.682 8.143 -0.461 RESID 42 (S): N 116.557 116.557 118.004 -1.447 RESID 42 (S): HA 4.055 4.055 4.483 -0.428 RESID 42 (S): C 176.537 176.537 176.563 -0.026 RESID 42 (S): CA 61.552 61.552 59.131 2.421 RESID 42 (S): CB 62.783 62.783 64.085 -1.302 RESID 42 (S): H 8.186 8.186 8.750 -0.564 RESID 43 (G): N 111.517 111.517 110.717 0.800 RESID 43 (G): CA 46.047 46.047 46.804 -0.757 RESID 43 (G): H 8.880 8.880 8.753 0.127 RESID 44 (F): N 122.405 122.405 119.436 2.969 RESID 44 (F): HA 4.357 4.357 4.199 0.158 RESID 44 (F): C 176.851 176.851 177.184 -0.333 RESID 44 (F): CA 59.835 59.835 61.243 -1.408 RESID 44 (F): CB 39.620 39.620 38.479 1.141 RESID 44 (F): H 7.972 7.972 7.972 -0.000 RESID 45 (L): N 119.444 119.444 118.633 0.811 RESID 45 (L): HA 3.929 3.929 4.206 -0.277 RESID 45 (L): CA 56.263 56.263 56.425 -0.162 RESID 45 (L): CB 41.957 41.957 41.500 0.457 RESID 45 (L): H 8.148 8.148 7.748 0.400 RESID 46 (D): N 120.023 120.023 120.170 -0.147 RESID 46 (D): HA 4.376 4.376 4.344 0.032 RESID 46 (D): CA 55.682 55.682 56.350 -0.668 RESID 46 (D): CB 40.788 40.788 40.877 -0.089 RESID 46 (D): H 8.307 8.307 8.410 -0.103 RESID 47 (A): N 121.156 121.156 120.261 0.895 RESID 47 (A): HA 4.156 4.156 4.061 0.095 RESID 47 (A): CA 52.913 52.913 53.745 -0.832 RESID 47 (A): CB 18.654 18.654 18.785 -0.131 RESID 47 (A): H 7.606 7.606 7.496 0.110 RESID 48 (Q): N 116.408 116.408 117.963 -1.555 RESID 48 (Q): HA 4.136 4.136 4.336 -0.200 RESID 48 (Q): C 175.882 175.882 176.279 -0.397 RESID 48 (Q): CA 55.362 55.362 54.923 0.439 RESID 48 (Q): CB 28.482 28.482 28.342 0.140 RESID 48 (Q): H 7.665 7.665 7.488 0.177 RESID 49 (K): HA 4.129 4.129 4.085 0.044 RESID 49 (K): CA 56.706 56.706 57.852 -1.146 RESID 49 (K): CB 32.298 32.298 32.642 -0.344 RESID 50 (D): N 118.824 118.824 120.216 -1.392 RESID 50 (D): HA 4.548 4.548 4.618 -0.070 RESID 50 (D): CA 53.965 53.965 54.163 -0.198 RESID 50 (D): CB 42.035 42.035 41.497 0.538 RESID 50 (D): H 7.982 7.982 7.751 0.231 RESID 51 (V): N 121.055 121.055 120.076 0.979 RESID 51 (V): HA 3.951 3.951 3.907 0.044 RESID 51 (V): CA 63.656 63.656 64.660 -1.004 RESID 51 (V): CB 32.000 32.000 32.167 -0.167 RESID 51 (V): H 8.231 8.231 8.333 -0.102 RESID 52 (D): N 121.189 121.189 119.894 1.295 RESID 52 (D): HA 4.759 4.759 4.587 0.172 RESID 52 (D): C 176.367 176.367 177.112 -0.745 RESID 52 (D): CA 53.716 53.716 55.081 -1.365 RESID 52 (D): CB 40.399 40.399 39.346 1.053 RESID 52 (D): H 8.410 8.410 8.694 -0.284 RESID 53 (A): N 123.582 123.582 123.372 0.210 RESID 53 (A): HA 3.932 3.932 4.051 -0.119 RESID 53 (A): C 179.208 179.208 178.759 0.449 RESID 53 (A): CA 55.267 55.267 55.180 0.087 RESID 53 (A): CB 19.157 19.157 18.558 0.599 RESID 53 (A): H 7.755 7.755 7.409 0.346 RESID 54 (V): N 116.235 116.235 118.283 -2.048 RESID 54 (V): HA 3.455 3.455 3.646 -0.191 RESID 54 (V): C 176.432 176.432 176.719 -0.287 RESID 54 (V): CA 66.244 66.244 66.366 -0.122 RESID 54 (V): CB 30.764 30.764 31.864 -1.100 RESID 54 (V): H 8.300 8.300 7.600 0.700 RESID 55 (D): N 120.594 120.594 119.243 1.351 RESID 55 (D): HA 4.155 4.155 4.320 -0.165 RESID 55 (D): CA 57.584 57.584 57.837 -0.252 RESID 55 (D): CB 40.830 40.830 40.174 0.656 RESID 55 (D): H 7.684 7.684 8.450 -0.766 RESID 56 (K): N 119.178 119.178 119.985 -0.807 RESID 56 (K): HA 3.928 3.928 4.055 -0.127 RESID 56 (K): C 178.697 178.697 179.290 -0.593 RESID 56 (K): CA 59.503 59.503 59.349 0.154 RESID 56 (K): CB 32.290 32.290 32.569 -0.279 RESID 56 (K): H 7.638 7.638 7.957 -0.319 RESID 57 (V): N 119.870 119.870 119.524 0.346 RESID 57 (V): HA 3.724 3.724 3.785 -0.061 RESID 57 (V): C 177.558 177.558 178.315 -0.757 RESID 57 (V): CA 65.926 65.926 66.484 -0.558 RESID 57 (V): CB 31.147 31.147 31.887 -0.740 RESID 57 (V): H 7.928 7.928 8.284 -0.356 RESID 58 (M): N 118.736 118.736 118.491 0.245 RESID 58 (M): HA 3.928 3.928 4.174 -0.246 RESID 58 (M): C 177.021 177.021 177.914 -0.893 RESID 58 (M): CA 58.534 58.534 58.870 -0.336 RESID 58 (M): CB 32.065 32.065 32.003 0.062 RESID 58 (M): H 8.443 8.443 8.445 -0.002 RESID 59 (K): N 116.214 116.214 119.216 -3.002 RESID 59 (K): HA 3.968 3.968 3.960 0.008 RESID 59 (K): C 178.893 178.893 178.388 0.505 RESID 59 (K): CA 58.866 58.866 58.775 0.091 RESID 59 (K): CB 32.065 32.065 31.574 0.491 RESID 59 (K): H 7.629 7.629 7.713 -0.084 RESID 60 (E): N 117.288 117.288 117.862 -0.574 RESID 60 (E): HA 4.035 4.035 4.137 -0.102 RESID 60 (E): C 178.173 178.173 178.479 -0.306 RESID 60 (E): CA 58.229 58.229 58.428 -0.199 RESID 60 (E): CB 29.806 29.806 29.854 -0.048 RESID 60 (E): H 7.599 7.599 7.473 0.126 RESID 61 (L): N 116.163 116.163 116.781 -0.618 RESID 61 (L): HA 4.370 4.370 4.162 0.208 RESID 61 (L): C 178.893 178.893 178.134 0.759 RESID 61 (L): CA 55.239 55.239 56.562 -1.323 RESID 61 (L): CB 43.941 43.941 42.326 1.615 RESID 61 (L): H 8.060 8.060 7.351 0.709 RESID 62 (D): N 116.934 116.934 118.777 -1.843 RESID 62 (D): HA 4.666 4.666 4.931 -0.265 RESID 62 (D): CA 53.245 53.245 53.867 -0.622 RESID 62 (D): CB 39.009 39.009 39.456 -0.447 RESID 62 (D): H 8.012 8.012 8.068 -0.056 RESID 63 (E): N 129.388 129.388 124.302 5.086 RESID 63 (E): HA 4.022 4.022 3.997 0.025 RESID 63 (E): C 177.519 177.519 177.869 -0.350 RESID 63 (E): CA 58.672 58.672 58.743 -0.071 RESID 63 (E): CB 30.507 30.507 29.917 0.590 RESID 63 (E): H 8.356 8.356 8.721 -0.365 RESID 64 (N): N 112.751 112.751 116.614 -3.863 RESID 64 (N): HA 4.733 4.733 4.514 0.219 RESID 64 (N): C 176.498 176.498 176.345 0.153 RESID 64 (N): CA 51.889 51.889 54.336 -2.447 RESID 64 (N): CB 37.172 37.172 39.228 -2.056 RESID 64 (N): H 7.997 7.997 7.813 0.184 RESID 65 (G): N 109.265 109.265 107.897 1.368 RESID 65 (G): CA 47.403 47.403 45.416 1.986 RESID 65 (G): H 7.552 7.552 8.540 -0.988 RESID 66 (D): N 119.331 119.331 120.966 -1.635 RESID 66 (D): HA 4.532 4.532 4.608 -0.076 RESID 66 (D): CA 53.190 53.190 52.925 0.265 RESID 66 (D): CB 40.243 40.243 40.773 -0.530 RESID 66 (D): H 8.124 8.124 8.197 -0.073 RESID 67 (G): N 113.348 113.348 108.786 4.562 RESID 67 (G): CA 45.604 45.604 45.599 0.005 RESID 67 (G): H 10.285 10.285 9.177 1.108 RESID 68 (E): N 117.060 117.060 118.736 -1.676 RESID 68 (E): HA 4.801 4.801 4.840 -0.039 RESID 68 (E): C 175.176 175.176 174.969 0.207 RESID 68 (E): CA 54.510 54.510 54.689 -0.179 RESID 68 (E): CB 36.223 36.223 33.379 2.844 RESID 68 (E): H 7.732 7.732 8.769 -1.037 RESID 69 (V): N 125.264 125.264 121.715 3.549 RESID 69 (V): HA 5.240 5.240 4.734 0.506 RESID 69 (V): C 175.961 175.961 174.787 1.174 RESID 69 (V): CA 61.144 61.144 61.188 -0.044 RESID 69 (V): CB 33.685 33.685 33.597 0.088 RESID 69 (V): H 9.392 9.392 8.928 0.464 RESID 70 (D): N 129.378 129.378 125.463 3.915 RESID 70 (D): HA 5.161 5.161 4.978 0.183 RESID 70 (D): C 175.032 175.032 176.478 -1.446 RESID 70 (D): CA 52.415 52.415 52.299 0.116 RESID 70 (D): CB 41.839 41.839 42.485 -0.646 RESID 70 (D): H 9.112 9.112 8.794 0.318 RESID 71 (F): N 118.452 118.452 120.927 -2.475 RESID 71 (F): HA 2.913 2.913 3.051 -0.138 RESID 71 (F): C 176.576 176.576 176.806 -0.230 RESID 71 (F): CA 63.434 63.434 60.824 2.610 RESID 71 (F): CB 39.231 39.231 38.978 0.253 RESID 71 (F): H 8.948 8.948 9.123 -0.175 RESID 72 (Q): N 116.934 116.934 118.416 -1.482 RESID 72 (Q): HA 3.688 3.688 3.843 -0.155 RESID 72 (Q): C 178.056 178.056 178.291 -0.235 RESID 72 (Q): CA 59.593 59.593 59.388 0.205 RESID 72 (Q): CB 28.164 28.164 28.158 0.006 RESID 72 (Q): H 8.012 8.012 8.308 -0.296 RESID 73 (E): N 120.208 120.208 120.959 -0.751 RESID 73 (E): HA 4.066 4.066 4.040 0.026 RESID 73 (E): CA 58.506 58.506 59.657 -1.151 RESID 73 (E): CB 30.117 30.117 29.807 0.310 RESID 73 (E): H 8.308 8.308 9.841 -1.533 RESID 74 (Y): N 121.623 121.623 121.723 -0.100 RESID 74 (Y): HA 4.089 4.089 4.228 -0.139 RESID 74 (Y): C 176.485 176.485 177.664 -1.179 RESID 74 (Y): CA 59.475 59.475 61.705 -2.230 RESID 74 (Y): CB 38.006 38.006 38.805 -0.799 RESID 74 (Y): H 8.339 8.339 8.711 -0.372 RESID 75 (V): N 120.827 120.827 119.802 1.025 RESID 75 (V): HA 2.874 2.874 3.709 -0.835 RESID 75 (V): C 176.563 176.563 177.928 -1.365 RESID 75 (V): CA 66.354 66.354 66.797 -0.443 RESID 75 (V): CB 30.651 30.651 31.623 -0.972 RESID 75 (V): H 8.088 8.088 8.384 -0.296 RESID 76 (V): N 120.216 120.216 117.401 2.815 RESID 76 (V): HA 3.415 3.415 3.630 -0.215 RESID 76 (V): C 178.645 178.645 177.615 1.030 RESID 76 (V): CA 66.858 66.858 66.154 0.703 RESID 76 (V): CB 31.300 31.300 31.338 -0.038 RESID 76 (V): H 7.132 7.132 7.981 -0.849 RESID 77 (L): N 120.900 120.900 122.179 -1.279 RESID 77 (L): HA 4.028 4.028 3.940 0.088 RESID 77 (L): C 177.362 177.362 178.519 -1.157 RESID 77 (L): CA 57.675 57.675 58.237 -0.562 RESID 77 (L): CB 40.555 40.555 41.635 -1.080 RESID 77 (L): H 6.860 6.860 7.989 -1.129 RESID 78 (V): N 116.991 116.991 115.354 1.637 RESID 78 (V): HA 3.123 3.123 3.461 -0.338 RESID 78 (V): C 179.142 179.142 177.782 1.360 RESID 78 (V): CA 66.828 66.828 65.840 0.989 RESID 78 (V): CB 31.301 31.301 30.941 0.360 RESID 78 (V): H 7.519 7.519 7.999 -0.480 RESID 79 (A): N 124.679 124.679 123.365 1.314 RESID 79 (A): HA 3.687 3.687 4.006 -0.319 RESID 79 (A): C 178.213 178.213 179.071 -0.858 RESID 79 (A): CA 56.008 56.008 54.919 1.089 RESID 79 (A): CB 17.817 17.817 18.371 -0.554 RESID 79 (A): H 8.964 8.964 8.251 0.713 RESID 80 (A): N 120.376 120.376 121.473 -1.097 RESID 80 (A): HA 4.034 4.034 4.074 -0.040 RESID 80 (A): C 181.852 181.852 179.666 2.186 RESID 80 (A): CA 55.283 55.283 55.009 0.274 RESID 80 (A): CB 17.800 17.800 18.354 -0.554 RESID 80 (A): H 7.794 7.794 8.403 -0.609 RESID 81 (L): N 119.275 119.275 118.571 0.704 RESID 81 (L): HA 4.040 4.040 4.100 -0.060 RESID 81 (L): C 179.168 179.168 179.350 -0.182 RESID 81 (L): CA 57.345 57.345 58.116 -0.771 RESID 81 (L): CB 41.645 41.645 41.124 0.520 RESID 81 (L): H 8.494 8.494 8.354 0.140 RESID 82 (T): N 119.781 119.781 116.348 3.433 RESID 82 (T): HA 3.800 3.800 3.919 -0.119 RESID 82 (T): CA 68.473 68.473 66.760 1.713 RESID 82 (T): CB 67.796 67.796 68.172 -0.376 RESID 82 (T): H 8.418 8.418 7.971 0.447 RESID 83 (V): N 122.419 122.419 121.439 0.980 RESID 83 (V): HA 3.702 3.702 3.679 0.023 RESID 83 (V): C 177.781 177.781 176.891 0.890 RESID 83 (V): CA 67.311 67.311 65.844 1.467 RESID 83 (V): CB 31.675 31.675 31.383 0.292 RESID 83 (V): H 8.164 8.164 8.216 -0.052 RESID 84 (A): N 121.470 121.470 121.911 -0.441 RESID 84 (A): HA 4.148 4.148 3.913 0.235 RESID 84 (A): C 180.032 180.032 179.260 0.772 RESID 84 (A): CA 55.105 55.105 55.204 -0.099 RESID 84 (A): CB 17.798 17.798 17.865 -0.067 RESID 84 (A): H 7.877 7.877 8.372 -0.495 RESID 85 (C): N 117.473 117.473 119.505 -2.032 RESID 85 (C): HA 4.424 4.424 4.535 -0.111 RESID 85 (C): C 176.092 176.092 176.874 -0.782 RESID 85 (C): CA 57.980 57.980 63.071 -5.091 RESID 85 (C): CB 40.555 40.555 26.218 14.337 RESID 85 (C): H 8.370 8.370 8.447 -0.077 RESID 86 (N): N 119.886 119.886 118.719 1.167 RESID 86 (N): HA 4.236 4.236 4.487 -0.251 RESID 86 (N): CA 57.260 57.260 57.012 0.248 RESID 86 (N): CB 39.678 39.678 38.423 1.254 RESID 87 (N): N 117.136 117.136 118.973 -1.837 RESID 87 (N): HA 4.400 4.400 4.480 -0.080 RESID 87 (N): CA 55.032 55.032 56.074 -1.042 RESID 87 (N): CB 37.829 37.829 37.777 0.052 RESID 87 (N): H 8.136 8.136 8.309 -0.173 RESID 88 (F): N 119.001 119.001 120.032 -1.031 RESID 88 (F): HA 4.290 4.290 4.414 -0.124 RESID 88 (F): CA 59.697 59.697 61.364 -1.667 RESID 88 (F): CB 39.206 39.206 38.923 0.283 RESID 88 (F): H 7.865 7.865 8.176 -0.311 RESID 89 (F): N 118.050 118.050 119.244 -1.194 RESID 89 (F): HA 4.210 4.210 4.204 0.006 RESID 89 (F): CA 59.500 59.500 61.158 -1.658 RESID 89 (F): CB 39.487 39.487 39.669 -0.182 RESID 89 (F): H 7.924 7.924 8.187 -0.263 RESID 90 (W): N 119.104 119.104 119.779 -0.675 RESID 90 (W): HA 4.476 4.476 4.492 -0.016 RESID 90 (W): CA 57.688 57.688 59.468 -1.780 RESID 90 (W): CB 29.494 29.494 30.528 -1.034 RESID 90 (W): H 7.848 7.848 8.328 -0.480 RESID 91 (E): N 120.457 120.457 118.437 2.020 RESID 91 (E): HA 4.129 4.129 4.549 -0.420 RESID 91 (E): CA 57.039 57.039 55.083 1.956 RESID 91 (E): CB 30.033 30.033 31.696 -1.663 RESID 91 (E): H 7.816 7.816 8.075 -0.259 RESID 92 (N): N 125.418 125.418 123.019 2.399 RESID 92 (N): HA 4.410 4.410 4.779 -0.369 RESID 92 (N): CA 54.731 54.731 53.063 1.668 RESID 92 (N): CB 41.074 41.074 39.635 1.439 RESID 92 (N): H 7.846 7.846 8.585 -0.739 N HA C CA CB H RESID 3 (E): 0.994 0.035 0.153 0.657 -0.035 0.558 RESID 4 (L): 0.995 0.099 ----- 0.090 1.014 0.759 RESID 5 (E): 1.414 -0.003 0.756 0.366 0.308 -0.050 RESID 6 (T): -0.094 -0.041 ----- -0.209 0.198 0.366 RESID 7 (A): 0.986 0.039 ----- 0.522 -0.228 -0.057 RESID 8 (M): -1.045 -0.166 -0.989 1.050 1.492 0.007 RESID 9 (E): -1.141 -0.122 -0.259 0.025 -0.212 -0.542 RESID 10 (T): 0.648 -0.021 ----- 0.495 -0.553 0.214 RESID 11 (L): -2.113 -0.181 1.627 0.883 0.276 -0.206 RESID 12 (I): -0.862 0.135 ----- -0.114 1.734 -0.762 RESID 13 (N): 2.988 -0.040 0.634 0.216 -0.020 0.431 RESID 14 (V): 2.204 -0.044 -0.168 1.106 1.081 0.527 RESID 15 (F): -5.172 -0.170 0.729 0.253 0.647 -1.407 RESID 16 (H): -4.824 0.916 ----- -0.667 -0.736 -0.787 RESID 17 (A): 1.518 0.236 -0.352 -0.842 -0.091 0.060 RESID 18 (H): -4.121 0.317 -1.437 -1.468 2.507 -1.122 RESID 19 (S): -1.107 -0.031 ----- 0.150 -0.717 0.462 RESID 20 (G): 2.578 ----- ----- -0.569 ----- 0.198 RESID 21 (K): 1.436 -0.009 0.333 1.206 -0.089 -0.226 RESID 22 (E): -1.960 0.344 0.188 -1.194 1.054 1.753 RESID 23 (G): ----- ----- ----- 0.746 ----- ----- RESID 25 (K): ----- 0.310 ----- -0.326 -1.121 ----- RESID 26 (Y): 5.395 0.011 -1.137 -1.977 -0.522 1.597 RESID 27 (K): -4.678 0.312 0.693 0.089 1.899 -0.661 RESID 28 (L): 1.441 0.553 ----- -0.791 -2.446 0.819 RESID 29 (S): 1.610 -0.240 -0.736 0.389 0.837 1.752 RESID 30 (K): -6.462 -0.103 -0.530 0.584 -0.498 -0.325 RESID 31 (K): 0.417 -0.173 ----- -0.012 1.461 -0.176 RESID 32 (E): -0.334 -0.355 ----- -0.574 1.160 -0.719 RESID 33 (L): 1.947 -0.111 -1.011 -0.696 0.387 0.282 RESID 34 (K): -0.319 -0.251 ----- 1.211 0.125 -0.182 RESID 35 (E): -1.872 -0.068 -0.016 0.586 -0.757 -0.078 RESID 36 (L): 2.452 -1.114 ----- 2.252 0.303 0.565 RESID 37 (L): 1.167 -0.237 ----- 0.210 0.952 0.383 RESID 38 (Q): -1.704 -0.277 -0.525 -0.031 0.267 0.863 RESID 39 (T): 0.390 0.064 0.670 0.289 0.818 -0.013 RESID 40 (E): -2.654 0.261 0.971 -0.706 0.604 0.282 RESID 41 (L): 0.260 0.307 ----- -1.242 0.538 -0.461 RESID 42 (S): -1.447 -0.428 -0.026 2.421 -1.302 -0.564 RESID 43 (G): 0.800 ----- ----- -0.757 ----- 0.127 RESID 44 (F): 2.969 0.158 -0.333 -1.408 1.141 -0.000 RESID 45 (L): 0.811 -0.277 ----- -0.162 0.457 0.400 RESID 46 (D): -0.147 0.032 ----- -0.668 -0.089 -0.103 RESID 47 (A): 0.895 0.095 ----- -0.832 -0.131 0.110 RESID 48 (Q): -1.555 -0.200 -0.397 0.439 0.140 0.177 RESID 49 (K): ----- 0.044 ----- -1.146 -0.344 ----- RESID 50 (D): -1.392 -0.070 ----- -0.198 0.538 0.231 RESID 51 (V): 0.979 0.044 ----- -1.004 -0.167 -0.102 RESID 52 (D): 1.295 0.172 -0.745 -1.365 1.053 -0.284 RESID 53 (A): 0.210 -0.119 0.449 0.087 0.599 0.346 RESID 54 (V): -2.048 -0.191 -0.287 -0.122 -1.100 0.700 RESID 55 (D): 1.351 -0.165 ----- -0.252 0.656 -0.766 RESID 56 (K): -0.807 -0.127 -0.593 0.154 -0.279 -0.319 RESID 57 (V): 0.346 -0.061 -0.757 -0.558 -0.740 -0.356 RESID 58 (M): 0.245 -0.246 -0.893 -0.336 0.062 -0.002 RESID 59 (K): -3.002 0.008 0.505 0.091 0.491 -0.084 RESID 60 (E): -0.574 -0.102 -0.306 -0.199 -0.048 0.126 RESID 61 (L): -0.618 0.208 0.759 -1.323 1.615 0.709 RESID 62 (D): -1.843 -0.265 ----- -0.622 -0.447 -0.056 RESID 63 (E): 5.086 0.025 -0.350 -0.071 0.590 -0.365 RESID 64 (N): -3.863 0.219 0.153 -2.447 -2.056 0.184 RESID 65 (G): 1.368 ----- ----- 1.986 ----- -0.988 RESID 66 (D): -1.635 -0.076 ----- 0.265 -0.530 -0.073 RESID 67 (G): 4.562 ----- ----- 0.005 ----- 1.108 RESID 68 (E): -1.676 -0.039 0.207 -0.179 2.844 -1.037 RESID 69 (V): 3.549 0.506 1.174 -0.044 0.088 0.464 RESID 70 (D): 3.915 0.183 -1.446 0.116 -0.646 0.318 RESID 71 (F): -2.475 -0.138 -0.230 2.610 0.253 -0.175 RESID 72 (Q): -1.482 -0.155 -0.235 0.205 0.006 -0.296 RESID 73 (E): -0.751 0.026 ----- -1.151 0.310 -1.533 RESID 74 (Y): -0.100 -0.139 -1.179 -2.230 -0.799 -0.372 RESID 75 (V): 1.025 -0.835 -1.365 -0.443 -0.972 -0.296 RESID 76 (V): 2.815 -0.215 1.030 0.703 -0.038 -0.849 RESID 77 (L): -1.279 0.088 -1.157 -0.562 -1.080 -1.129 RESID 78 (V): 1.637 -0.338 1.360 0.989 0.360 -0.480 RESID 79 (A): 1.314 -0.319 -0.858 1.089 -0.554 0.713 RESID 80 (A): -1.097 -0.040 2.186 0.274 -0.554 -0.609 RESID 81 (L): 0.704 -0.060 -0.182 -0.771 0.520 0.140 RESID 82 (T): 3.433 -0.119 ----- 1.713 -0.376 0.447 RESID 83 (V): 0.980 0.023 0.890 1.467 0.292 -0.052 RESID 84 (A): -0.441 0.235 0.772 -0.099 -0.067 -0.495 RESID 85 (C): -2.032 -0.111 -0.782 -5.091 14.337 -0.077 RESID 86 (N): 1.167 -0.251 ----- 0.248 1.254 ----- RESID 87 (N): -1.837 -0.080 ----- -1.042 0.052 -0.173 RESID 88 (F): -1.031 -0.124 ----- -1.667 0.283 -0.311 RESID 89 (F): -1.194 0.006 ----- -1.658 -0.182 -0.263 RESID 90 (W): -0.675 -0.016 ----- -1.780 -1.034 -0.480 RESID 91 (E): 2.020 -0.420 ----- 1.956 -1.663 -0.259 RESID 92 (N): 2.399 -0.369 ----- 1.668 1.439 -0.739 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 86 Average Difference: -0.015 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 95 Average Difference: 0.003 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 51 Average Difference: 0.060 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 90 Average Difference: 0.112 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.805 ppm Count: 85 Average Difference: -0.309 +/- 1.789 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 85 Average Difference: 0.039 +/- 0.620 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.381 0.376 RESID 2 (S): CA 57.482 57.482 59.474 -1.992 RESID 2 (S): CB 64.893 64.893 63.219 1.674 RESID 3 (E): N 123.948 123.948 122.745 1.203 RESID 3 (E): HA 4.125 4.125 4.059 0.066 RESID 3 (E): C 179.443 179.443 178.566 0.877 RESID 3 (E): CA 60.300 60.300 59.332 0.968 RESID 3 (E): CB 29.572 29.572 29.151 0.421 RESID 3 (E): H 9.442 9.442 8.666 0.776 RESID 4 (L): N 120.236 120.236 120.526 -0.290 RESID 4 (L): HA 4.075 4.075 4.025 0.050 RESID 4 (L): CA 58.091 58.091 57.845 0.246 RESID 4 (L): CB 42.502 42.502 41.957 0.545 RESID 4 (L): H 8.907 8.907 7.545 1.362 RESID 5 (E): N 119.034 119.034 119.141 -0.107 RESID 5 (E): HA 3.968 3.968 4.054 -0.086 RESID 5 (E): C 179.234 179.234 178.731 0.503 RESID 5 (E): CA 60.140 60.140 59.424 0.716 RESID 5 (E): CB 29.416 29.416 29.159 0.257 RESID 5 (E): H 8.296 8.296 8.314 -0.018 RESID 6 (T): N 116.586 116.586 116.489 0.097 RESID 6 (T): HA 4.008 4.008 4.022 -0.014 RESID 6 (T): CA 66.397 66.397 66.458 -0.061 RESID 6 (T): CB 68.595 68.595 68.314 0.281 RESID 6 (T): H 8.282 8.282 8.545 -0.263 RESID 7 (A): N 126.275 126.275 125.176 1.099 RESID 7 (A): HA 4.183 4.183 4.136 0.047 RESID 7 (A): CA 55.613 55.613 54.991 0.622 RESID 7 (A): CB 17.940 17.940 18.135 -0.195 RESID 7 (A): H 8.141 8.141 8.149 -0.008 RESID 8 (M): N 117.071 117.071 117.869 -0.798 RESID 8 (M): HA 3.834 3.834 4.034 -0.200 RESID 8 (M): C 177.846 177.846 178.817 -0.971 RESID 8 (M): CA 60.757 60.757 59.533 1.224 RESID 8 (M): CB 34.012 34.012 32.385 1.627 RESID 8 (M): H 8.269 8.269 8.224 0.045 RESID 9 (E): N 117.667 117.667 118.292 -0.625 RESID 9 (E): HA 3.928 3.928 4.149 -0.221 RESID 9 (E): C 178.933 178.933 179.264 -0.331 RESID 9 (E): CA 59.863 59.863 59.470 0.393 RESID 9 (E): CB 29.261 29.261 28.853 0.408 RESID 9 (E): H 8.105 8.105 8.517 -0.412 RESID 10 (T): N 118.326 118.326 118.155 0.171 RESID 10 (T): HA 4.075 4.075 4.111 -0.036 RESID 10 (T): CA 67.311 67.311 66.978 0.333 RESID 10 (T): CB 67.934 67.934 68.399 -0.465 RESID 10 (T): H 8.407 8.407 8.250 0.157 RESID 11 (L): N 119.765 119.765 121.773 -2.008 RESID 11 (L): HA 3.928 3.928 4.069 -0.141 RESID 11 (L): C 180.896 180.896 178.972 1.924 RESID 11 (L): CA 59.281 59.281 58.399 0.882 RESID 11 (L): CB 41.600 41.600 41.339 0.261 RESID 11 (L): H 8.131 8.131 8.276 -0.145 RESID 12 (I): N 119.540 119.540 120.392 -0.852 RESID 12 (I): HA 3.955 3.955 3.814 0.141 RESID 12 (I): CA 65.732 65.732 65.831 -0.098 RESID 12 (I): CB 39.386 39.386 37.651 1.736 RESID 12 (I): H 7.715 7.715 8.476 -0.761 RESID 13 (N): N 121.587 121.587 118.625 2.962 RESID 13 (N): HA 4.531 4.531 4.556 -0.025 RESID 13 (N): C 178.867 178.867 178.318 0.549 RESID 13 (N): CA 56.429 56.429 56.243 0.186 RESID 13 (N): CB 38.062 38.062 38.120 -0.058 RESID 13 (N): H 9.040 9.040 8.534 0.506 RESID 14 (V): N 120.603 120.603 117.465 3.138 RESID 14 (V): HA 3.807 3.807 3.816 -0.009 RESID 14 (V): C 177.113 177.113 177.272 -0.159 RESID 14 (V): CA 66.508 66.508 66.244 0.264 RESID 14 (V): CB 31.597 31.597 31.546 0.051 RESID 14 (V): H 8.954 8.954 8.238 0.716 RESID 15 (F): N 117.585 117.585 122.304 -4.719 RESID 15 (F): HA 3.459 3.459 3.562 -0.103 RESID 15 (F): C 177.257 177.257 176.489 0.768 RESID 15 (F): CA 62.576 62.576 62.061 0.515 RESID 15 (F): CB 39.052 39.052 38.538 0.514 RESID 15 (F): H 6.956 6.956 8.312 -1.356 RESID 16 (H): N 115.204 115.204 119.881 -4.677 RESID 16 (H): HA 4.839 4.839 3.875 0.964 RESID 16 (H): CA 58.478 58.478 59.079 -0.601 RESID 16 (H): CB 28.920 28.920 29.734 -0.814 RESID 16 (H): H 7.736 7.736 8.568 -0.832 RESID 17 (A): N 123.201 123.201 120.644 2.557 RESID 17 (A): HA 4.036 4.036 3.759 0.277 RESID 17 (A): C 178.867 178.867 179.895 -1.028 RESID 17 (A): CA 54.145 54.145 54.870 -0.725 RESID 17 (A): CB 17.661 17.661 18.169 -0.508 RESID 17 (A): H 8.066 8.066 7.867 0.199 RESID 18 (H): N 113.974 113.974 117.226 -3.252 RESID 18 (H): HA 4.372 4.372 4.147 0.225 RESID 18 (H): C 175.568 175.568 177.702 -2.134 RESID 18 (H): CA 57.413 57.413 59.652 -2.239 RESID 18 (H): CB 32.753 32.753 29.563 3.190 RESID 18 (H): H 7.047 7.047 8.236 -1.189 RESID 19 (S): N 113.745 113.745 114.948 -1.203 RESID 19 (S): HA 3.658 3.658 4.067 -0.409 RESID 19 (S): CA 61.247 61.247 60.605 0.642 RESID 19 (S): CB 61.323 61.323 62.205 -0.881 RESID 19 (S): H 8.470 8.470 7.975 0.495 RESID 20 (G): N 111.711 111.711 108.809 2.902 RESID 20 (G): CA 45.382 45.382 45.822 -0.440 RESID 20 (G): H 7.739 7.739 7.569 0.170 RESID 21 (K): N 122.328 122.328 120.856 1.472 RESID 21 (K): HA 3.914 3.914 3.874 0.040 RESID 21 (K): C 177.192 177.192 176.834 0.358 RESID 21 (K): CA 59.337 59.337 58.090 1.247 RESID 21 (K): CB 32.688 32.688 32.640 0.048 RESID 21 (K): H 7.200 7.200 7.406 -0.206 RESID 22 (E): N 115.975 115.975 117.565 -1.590 RESID 22 (E): HA 4.657 4.657 4.317 0.340 RESID 22 (E): C 175.882 175.882 175.903 -0.021 RESID 22 (E): CA 54.104 54.104 55.063 -0.959 RESID 22 (E): CB 33.003 33.003 32.024 0.979 RESID 22 (E): H 9.369 9.369 7.648 1.721 RESID 23 (G): CA 45.836 45.836 45.515 0.321 RESID 25 (K): HA 4.276 4.276 4.003 0.273 RESID 25 (K): CA 57.980 57.980 58.582 -0.602 RESID 25 (K): CB 31.208 31.208 32.359 -1.151 RESID 26 (Y): N 119.825 119.825 115.889 3.936 RESID 26 (Y): HA 4.705 4.705 4.768 -0.063 RESID 26 (Y): C 173.696 173.696 174.652 -0.956 RESID 26 (Y): CA 56.180 56.180 58.332 -2.152 RESID 26 (Y): CB 38.049 38.049 38.441 -0.392 RESID 26 (Y): H 9.414 9.414 7.935 1.479 RESID 27 (K): N 114.922 114.922 119.924 -5.002 RESID 27 (K): HA 5.120 5.120 4.899 0.221 RESID 27 (K): C 174.678 174.678 174.131 0.547 RESID 27 (K): CA 54.990 54.990 54.911 0.079 RESID 27 (K): CB 38.841 38.841 36.756 2.085 RESID 27 (K): H 7.107 7.107 7.849 -0.742 RESID 28 (L): N 125.976 125.976 127.487 -1.511 RESID 28 (L): HA 5.184 5.184 5.225 -0.041 RESID 28 (L): CA 52.775 52.775 52.760 0.015 RESID 28 (L): CB 43.037 43.037 45.891 -2.854 RESID 28 (L): H 9.757 9.757 9.188 0.569 RESID 29 (S): N 121.025 121.025 120.520 0.505 RESID 29 (S): HA 4.558 4.558 4.858 -0.300 RESID 29 (S): C 174.338 174.338 175.289 -0.951 RESID 29 (S): CA 56.208 56.208 56.136 0.072 RESID 29 (S): CB 65.480 65.480 66.063 -0.583 RESID 29 (S): H 9.908 9.908 8.355 1.553 RESID 30 (K): N 120.385 120.385 123.050 -2.665 RESID 30 (K): HA 3.847 3.847 3.850 -0.003 RESID 30 (K): C 177.859 177.859 178.387 -0.528 RESID 30 (K): CA 61.302 61.302 60.980 0.321 RESID 30 (K): CB 32.011 32.011 32.468 -0.457 RESID 30 (K): H 8.845 8.845 9.167 -0.322 RESID 31 (K): N 118.358 118.358 116.253 2.105 RESID 31 (K): HA 3.901 3.901 4.056 -0.155 RESID 31 (K): CA 59.613 59.613 59.089 0.524 RESID 31 (K): CB 32.999 32.999 31.843 1.155 RESID 31 (K): H 7.924 7.924 8.393 -0.469 RESID 32 (E): N 119.355 119.355 120.351 -0.996 RESID 32 (E): HA 3.901 3.901 4.140 -0.239 RESID 32 (E): CA 58.838 58.838 59.117 -0.279 RESID 32 (E): CB 30.663 30.663 29.796 0.867 RESID 32 (E): H 7.502 7.502 7.433 0.069 RESID 33 (L): N 119.533 119.533 117.928 1.605 RESID 33 (L): HA 3.908 3.908 3.965 -0.057 RESID 33 (L): C 177.571 177.571 178.770 -1.199 RESID 33 (L): CA 57.775 57.775 58.608 -0.833 RESID 33 (L): CB 41.489 41.489 41.032 0.457 RESID 33 (L): H 9.076 9.076 8.631 0.445 RESID 34 (K): N 119.251 119.251 119.369 -0.118 RESID 34 (K): HA 3.646 3.646 3.920 -0.274 RESID 34 (K): CA 60.583 60.583 59.363 1.220 RESID 34 (K): CB 32.065 32.065 31.991 0.074 RESID 34 (K): H 8.262 8.262 8.446 -0.184 RESID 35 (E): N 117.642 117.642 119.663 -2.021 RESID 35 (E): HA 3.995 3.995 4.149 -0.154 RESID 35 (E): C 178.776 178.776 178.965 -0.189 RESID 35 (E): CA 59.586 59.586 59.121 0.465 RESID 35 (E): CB 28.949 28.949 29.903 -0.954 RESID 35 (E): H 7.742 7.742 7.837 -0.095 RESID 36 (L): N 124.753 124.753 122.449 2.304 RESID 36 (L): HA 2.696 2.696 3.290 -0.594 RESID 36 (L): CA 59.697 59.697 57.299 2.398 RESID 36 (L): CB 41.968 41.968 41.687 0.281 RESID 36 (L): H 8.304 8.304 8.403 -0.099 RESID 37 (L): N 119.058 119.058 117.809 1.249 RESID 37 (L): HA 3.727 3.727 3.979 -0.252 RESID 37 (L): CA 58.312 58.312 58.033 0.279 RESID 37 (L): CB 41.800 41.800 40.831 0.969 RESID 37 (L): H 8.684 8.684 8.415 0.269 RESID 38 (Q): N 114.728 114.728 116.732 -2.004 RESID 38 (Q): HA 3.941 3.941 4.218 -0.277 RESID 38 (Q): C 177.584 177.584 178.287 -0.703 RESID 38 (Q): CA 58.478 58.478 58.603 -0.125 RESID 38 (Q): CB 29.027 29.027 29.044 -0.017 RESID 38 (Q): H 8.510 8.510 7.629 0.881 RESID 39 (T): N 110.419 110.419 109.930 0.489 RESID 39 (T): HA 4.238 4.238 4.187 0.051 RESID 39 (T): C 176.341 176.341 176.242 0.099 RESID 39 (T): CA 64.874 64.874 64.553 0.321 RESID 39 (T): CB 69.919 69.919 69.344 0.575 RESID 39 (T): H 7.863 7.863 8.024 -0.161 RESID 40 (E): N 117.514 117.514 120.338 -2.824 RESID 40 (E): HA 4.753 4.753 4.427 0.326 RESID 40 (E): C 177.807 177.807 176.787 1.020 RESID 40 (E): CA 56.482 56.482 57.424 -0.942 RESID 40 (E): CB 31.789 31.789 30.871 0.918 RESID 40 (E): H 8.468 8.468 8.194 0.274 RESID 41 (L): N 121.141 121.141 121.192 -0.051 RESID 41 (L): HA 5.013 5.013 4.650 0.363 RESID 41 (L): CA 52.830 52.830 54.343 -1.512 RESID 41 (L): CB 43.623 43.623 43.180 0.443 RESID 41 (L): H 7.682 7.682 8.130 -0.448 RESID 42 (S): N 116.557 116.557 117.551 -0.994 RESID 42 (S): HA 4.055 4.055 4.439 -0.384 RESID 42 (S): C 176.537 176.537 176.576 -0.039 RESID 42 (S): CA 61.552 61.552 59.987 1.565 RESID 42 (S): CB 62.783 62.783 63.918 -1.135 RESID 42 (S): H 8.186 8.186 8.782 -0.596 RESID 43 (G): N 111.517 111.517 111.207 0.310 RESID 43 (G): CA 46.047 46.047 46.953 -0.906 RESID 43 (G): H 8.880 8.880 8.833 0.047 RESID 44 (F): N 122.405 122.405 119.458 2.947 RESID 44 (F): HA 4.357 4.357 4.185 0.172 RESID 44 (F): C 176.851 176.851 177.373 -0.522 RESID 44 (F): CA 59.835 59.835 61.088 -1.253 RESID 44 (F): CB 39.620 39.620 38.629 0.991 RESID 44 (F): H 7.972 7.972 8.036 -0.064 RESID 45 (L): N 119.444 119.444 118.396 1.048 RESID 45 (L): HA 3.929 3.929 4.150 -0.221 RESID 45 (L): CA 56.263 56.263 56.804 -0.541 RESID 45 (L): CB 41.957 41.957 41.294 0.663 RESID 45 (L): H 8.148 8.148 7.752 0.396 RESID 46 (D): N 120.023 120.023 120.281 -0.258 RESID 46 (D): HA 4.376 4.376 4.334 0.042 RESID 46 (D): CA 55.682 55.682 56.560 -0.878 RESID 46 (D): CB 40.788 40.788 40.844 -0.056 RESID 46 (D): H 8.307 8.307 8.381 -0.074 RESID 47 (A): N 121.156 121.156 120.247 0.909 RESID 47 (A): HA 4.156 4.156 4.088 0.068 RESID 47 (A): CA 52.913 52.913 53.870 -0.957 RESID 47 (A): CB 18.654 18.654 18.896 -0.242 RESID 47 (A): H 7.606 7.606 7.428 0.178 RESID 48 (Q): N 116.408 116.408 117.720 -1.312 RESID 48 (Q): HA 4.136 4.136 4.434 -0.298 RESID 48 (Q): C 175.882 175.882 176.085 -0.203 RESID 48 (Q): CA 55.362 55.362 54.634 0.728 RESID 48 (Q): CB 28.482 28.482 28.566 -0.084 RESID 48 (Q): H 7.665 7.665 7.574 0.091 RESID 49 (K): HA 4.129 4.129 4.088 0.041 RESID 49 (K): CA 56.706 56.706 57.836 -1.129 RESID 49 (K): CB 32.298 32.298 32.694 -0.396 RESID 50 (D): N 118.824 118.824 118.869 -0.045 RESID 50 (D): HA 4.548 4.548 4.679 -0.131 RESID 50 (D): CA 53.965 53.965 54.294 -0.329 RESID 50 (D): CB 42.035 42.035 41.602 0.433 RESID 50 (D): H 7.982 7.982 7.915 0.067 RESID 51 (V): N 121.055 121.055 120.243 0.812 RESID 51 (V): HA 3.951 3.951 3.850 0.101 RESID 51 (V): CA 63.656 63.656 64.957 -1.301 RESID 51 (V): CB 32.000 32.000 32.124 -0.124 RESID 51 (V): H 8.231 8.231 8.358 -0.127 RESID 52 (D): N 121.189 121.189 120.984 0.205 RESID 52 (D): HA 4.759 4.759 4.379 0.380 RESID 52 (D): C 176.367 176.367 177.859 -1.492 RESID 52 (D): CA 53.716 53.716 57.032 -3.316 RESID 52 (D): CB 40.399 40.399 39.588 0.811 RESID 52 (D): H 8.410 8.410 8.824 -0.414 RESID 53 (A): N 123.582 123.582 122.547 1.035 RESID 53 (A): HA 3.932 3.932 4.010 -0.078 RESID 53 (A): C 179.208 179.208 179.051 0.157 RESID 53 (A): CA 55.267 55.267 54.973 0.294 RESID 53 (A): CB 19.157 19.157 18.418 0.739 RESID 53 (A): H 7.755 7.755 7.404 0.351 RESID 54 (V): N 116.235 116.235 118.188 -1.953 RESID 54 (V): HA 3.455 3.455 3.644 -0.189 RESID 54 (V): C 176.432 176.432 177.099 -0.667 RESID 54 (V): CA 66.244 66.244 66.643 -0.399 RESID 54 (V): CB 30.764 30.764 31.905 -1.141 RESID 54 (V): H 8.300 8.300 7.805 0.495 RESID 55 (D): N 120.594 120.594 119.832 0.762 RESID 55 (D): HA 4.155 4.155 4.367 -0.212 RESID 55 (D): CA 57.584 57.584 57.545 0.039 RESID 55 (D): CB 40.830 40.830 40.127 0.703 RESID 55 (D): H 7.684 7.684 7.870 -0.186 RESID 56 (K): N 119.178 119.178 120.394 -1.216 RESID 56 (K): HA 3.928 3.928 4.033 -0.105 RESID 56 (K): C 178.697 178.697 179.287 -0.590 RESID 56 (K): CA 59.503 59.503 59.514 -0.012 RESID 56 (K): CB 32.290 32.290 32.558 -0.268 RESID 56 (K): H 7.638 7.638 7.972 -0.334 RESID 57 (V): N 119.870 119.870 119.095 0.775 RESID 57 (V): HA 3.724 3.724 3.675 0.049 RESID 57 (V): C 177.558 177.558 178.127 -0.569 RESID 57 (V): CA 65.926 65.926 66.501 -0.576 RESID 57 (V): CB 31.147 31.147 32.001 -0.854 RESID 57 (V): H 7.928 7.928 8.169 -0.241 RESID 58 (M): N 118.736 118.736 118.587 0.149 RESID 58 (M): HA 3.928 3.928 4.225 -0.297 RESID 58 (M): C 177.021 177.021 177.595 -0.574 RESID 58 (M): CA 58.534 58.534 58.566 -0.032 RESID 58 (M): CB 32.065 32.065 32.152 -0.087 RESID 58 (M): H 8.443 8.443 8.201 0.242 RESID 59 (K): N 116.214 116.214 118.978 -2.764 RESID 59 (K): HA 3.968 3.968 3.932 0.036 RESID 59 (K): C 178.893 178.893 178.463 0.430 RESID 59 (K): CA 58.866 58.866 59.669 -0.803 RESID 59 (K): CB 32.065 32.065 32.098 -0.033 RESID 59 (K): H 7.629 7.629 8.616 -0.987 RESID 60 (E): N 117.288 117.288 116.686 0.602 RESID 60 (E): HA 4.035 4.035 4.150 -0.115 RESID 60 (E): C 178.173 178.173 178.367 -0.194 RESID 60 (E): CA 58.229 58.229 58.287 -0.058 RESID 60 (E): CB 29.806 29.806 29.609 0.197 RESID 60 (E): H 7.599 7.599 7.544 0.055 RESID 61 (L): N 116.163 116.163 118.956 -2.793 RESID 61 (L): HA 4.370 4.370 4.174 0.196 RESID 61 (L): C 178.893 178.893 177.872 1.021 RESID 61 (L): CA 55.239 55.239 56.245 -1.006 RESID 61 (L): CB 43.941 43.941 42.177 1.764 RESID 61 (L): H 8.060 8.060 7.182 0.878 RESID 62 (D): N 116.934 116.934 118.379 -1.445 RESID 62 (D): HA 4.666 4.666 4.802 -0.136 RESID 62 (D): CA 53.245 53.245 53.855 -0.610 RESID 62 (D): CB 39.009 39.009 39.952 -0.943 RESID 62 (D): H 8.012 8.012 8.073 -0.061 RESID 63 (E): N 129.388 129.388 126.434 2.954 RESID 63 (E): HA 4.022 4.022 4.010 0.012 RESID 63 (E): C 177.519 177.519 177.986 -0.467 RESID 63 (E): CA 58.672 58.672 58.924 -0.252 RESID 63 (E): CB 30.507 30.507 29.915 0.592 RESID 63 (E): H 8.356 8.356 8.535 -0.179 RESID 64 (N): N 112.751 112.751 116.597 -3.846 RESID 64 (N): HA 4.733 4.733 4.529 0.204 RESID 64 (N): C 176.498 176.498 176.146 0.352 RESID 64 (N): CA 51.889 51.889 54.416 -2.527 RESID 64 (N): CB 37.172 37.172 38.932 -1.760 RESID 64 (N): H 7.997 7.997 7.824 0.173 RESID 65 (G): N 109.265 109.265 106.920 2.345 RESID 65 (G): CA 47.403 47.403 45.544 1.859 RESID 65 (G): H 7.552 7.552 8.346 -0.794 RESID 66 (D): N 119.331 119.331 121.156 -1.825 RESID 66 (D): HA 4.532 4.532 4.585 -0.053 RESID 66 (D): CA 53.190 53.190 53.124 0.066 RESID 66 (D): CB 40.243 40.243 40.847 -0.604 RESID 66 (D): H 8.124 8.124 8.038 0.086 RESID 67 (G): N 113.348 113.348 109.441 3.907 RESID 67 (G): CA 45.604 45.604 45.607 -0.003 RESID 67 (G): H 10.285 10.285 9.379 0.906 RESID 68 (E): N 117.060 117.060 118.650 -1.590 RESID 68 (E): HA 4.801 4.801 4.806 -0.005 RESID 68 (E): C 175.176 175.176 174.994 0.182 RESID 68 (E): CA 54.510 54.510 54.952 -0.442 RESID 68 (E): CB 36.223 36.223 32.971 3.252 RESID 68 (E): H 7.732 7.732 7.694 0.038 RESID 69 (V): N 125.264 125.264 121.123 4.141 RESID 69 (V): HA 5.240 5.240 4.767 0.473 RESID 69 (V): C 175.961 175.961 174.913 1.048 RESID 69 (V): CA 61.144 61.144 61.021 0.123 RESID 69 (V): CB 33.685 33.685 33.960 -0.275 RESID 69 (V): H 9.392 9.392 8.967 0.425 RESID 70 (D): N 129.378 129.378 125.069 4.309 RESID 70 (D): HA 5.161 5.161 5.008 0.153 RESID 70 (D): C 175.032 175.032 176.795 -1.763 RESID 70 (D): CA 52.415 52.415 52.064 0.351 RESID 70 (D): CB 41.839 41.839 43.526 -1.687 RESID 70 (D): H 9.112 9.112 8.846 0.266 RESID 71 (F): N 118.452 118.452 123.269 -4.817 RESID 71 (F): HA 2.913 2.913 3.105 -0.192 RESID 71 (F): C 176.576 176.576 176.735 -0.159 RESID 71 (F): CA 63.434 63.434 60.822 2.612 RESID 71 (F): CB 39.231 39.231 38.715 0.516 RESID 71 (F): H 8.948 8.948 9.041 -0.093 RESID 72 (Q): N 116.934 116.934 117.819 -0.885 RESID 72 (Q): HA 3.688 3.688 3.839 -0.151 RESID 72 (Q): C 178.056 178.056 178.248 -0.192 RESID 72 (Q): CA 59.593 59.593 59.798 -0.205 RESID 72 (Q): CB 28.164 28.164 27.858 0.306 RESID 72 (Q): H 8.012 8.012 8.670 -0.658 RESID 73 (E): N 120.208 120.208 120.528 -0.320 RESID 73 (E): HA 4.066 4.066 4.042 0.024 RESID 73 (E): CA 58.506 58.506 59.702 -1.196 RESID 73 (E): CB 30.117 30.117 29.391 0.726 RESID 73 (E): H 8.308 8.308 7.729 0.579 RESID 74 (Y): N 121.623 121.623 121.574 0.049 RESID 74 (Y): HA 4.089 4.089 4.181 -0.092 RESID 74 (Y): C 176.485 176.485 177.632 -1.147 RESID 74 (Y): CA 59.475 59.475 61.789 -2.314 RESID 74 (Y): CB 38.006 38.006 38.745 -0.739 RESID 74 (Y): H 8.339 8.339 8.718 -0.379 RESID 75 (V): N 120.827 120.827 119.939 0.888 RESID 75 (V): HA 2.874 2.874 3.691 -0.817 RESID 75 (V): C 176.563 176.563 177.692 -1.129 RESID 75 (V): CA 66.354 66.354 66.925 -0.571 RESID 75 (V): CB 30.651 30.651 31.739 -1.088 RESID 75 (V): H 8.088 8.088 8.387 -0.299 RESID 76 (V): N 120.216 120.216 118.126 2.090 RESID 76 (V): HA 3.415 3.415 3.690 -0.275 RESID 76 (V): C 178.645 178.645 177.436 1.209 RESID 76 (V): CA 66.858 66.858 66.485 0.373 RESID 76 (V): CB 31.300 31.300 31.261 0.039 RESID 76 (V): H 7.132 7.132 7.971 -0.839 RESID 77 (L): N 120.900 120.900 121.743 -0.843 RESID 77 (L): HA 4.028 4.028 3.898 0.130 RESID 77 (L): C 177.362 177.362 178.324 -0.962 RESID 77 (L): CA 57.675 57.675 58.368 -0.693 RESID 77 (L): CB 40.555 40.555 41.705 -1.149 RESID 77 (L): H 6.860 6.860 7.839 -0.979 RESID 78 (V): N 116.991 116.991 115.856 1.135 RESID 78 (V): HA 3.123 3.123 3.467 -0.344 RESID 78 (V): C 179.142 179.142 177.868 1.274 RESID 78 (V): CA 66.828 66.828 65.888 0.940 RESID 78 (V): CB 31.301 31.301 30.522 0.779 RESID 78 (V): H 7.519 7.519 8.019 -0.500 RESID 79 (A): N 124.679 124.679 123.779 0.900 RESID 79 (A): HA 3.687 3.687 4.004 -0.317 RESID 79 (A): C 178.213 178.213 179.060 -0.847 RESID 79 (A): CA 56.008 56.008 54.968 1.040 RESID 79 (A): CB 17.817 17.817 18.338 -0.521 RESID 79 (A): H 8.964 8.964 8.229 0.735 RESID 80 (A): N 120.376 120.376 121.381 -1.005 RESID 80 (A): HA 4.034 4.034 4.072 -0.038 RESID 80 (A): C 181.852 181.852 179.660 2.192 RESID 80 (A): CA 55.283 55.283 54.977 0.306 RESID 80 (A): CB 17.800 17.800 18.334 -0.534 RESID 80 (A): H 7.794 7.794 8.374 -0.580 RESID 81 (L): N 119.275 119.275 118.461 0.814 RESID 81 (L): HA 4.040 4.040 4.005 0.035 RESID 81 (L): C 179.168 179.168 179.251 -0.083 RESID 81 (L): CA 57.345 57.345 58.117 -0.772 RESID 81 (L): CB 41.645 41.645 41.352 0.293 RESID 81 (L): H 8.494 8.494 8.282 0.212 RESID 82 (T): N 119.781 119.781 116.492 3.289 RESID 82 (T): HA 3.800 3.800 3.880 -0.080 RESID 82 (T): CA 68.473 68.473 67.740 0.733 RESID 82 (T): CB 67.796 67.796 68.577 -0.781 RESID 82 (T): H 8.418 8.418 7.845 0.573 RESID 83 (V): N 122.419 122.419 121.204 1.215 RESID 83 (V): HA 3.702 3.702 3.695 0.007 RESID 83 (V): C 177.781 177.781 177.069 0.712 RESID 83 (V): CA 67.311 67.311 65.849 1.462 RESID 83 (V): CB 31.675 31.675 31.605 0.070 RESID 83 (V): H 8.164 8.164 8.123 0.041 RESID 84 (A): N 121.470 121.470 121.765 -0.295 RESID 84 (A): HA 4.148 4.148 4.310 -0.162 RESID 84 (A): C 180.032 180.032 179.634 0.398 RESID 84 (A): CA 55.105 55.105 54.945 0.160 RESID 84 (A): CB 17.798 17.798 17.768 0.030 RESID 84 (A): H 7.877 7.877 8.320 -0.443 RESID 85 (C): N 117.473 117.473 119.028 -1.555 RESID 85 (C): HA 4.424 4.424 4.366 0.058 RESID 85 (C): C 176.092 176.092 176.935 -0.843 RESID 85 (C): CA 57.980 57.980 62.949 -4.969 RESID 85 (C): CB 40.555 40.555 26.103 14.452 RESID 85 (C): H 8.370 8.370 8.294 0.076 RESID 86 (N): N 119.886 119.886 118.933 0.953 RESID 86 (N): HA 4.236 4.236 4.540 -0.304 RESID 86 (N): CA 57.260 57.260 56.548 0.712 RESID 86 (N): CB 39.678 39.678 38.199 1.479 RESID 87 (N): N 117.136 117.136 118.836 -1.700 RESID 87 (N): HA 4.400 4.400 4.516 -0.116 RESID 87 (N): CA 55.032 55.032 56.442 -1.410 RESID 87 (N): CB 37.829 37.829 38.565 -0.736 RESID 87 (N): H 8.136 8.136 8.425 -0.289 RESID 88 (F): N 119.001 119.001 122.038 -3.037 RESID 88 (F): HA 4.290 4.290 4.313 -0.023 RESID 88 (F): CA 59.697 59.697 61.263 -1.566 RESID 88 (F): CB 39.206 39.206 39.306 -0.100 RESID 88 (F): H 7.865 7.865 8.229 -0.364 RESID 89 (F): N 118.050 118.050 119.906 -1.856 RESID 89 (F): HA 4.210 4.210 4.077 0.133 RESID 89 (F): CA 59.500 59.500 61.853 -2.353 RESID 89 (F): CB 39.487 39.487 39.755 -0.268 RESID 89 (F): H 7.924 7.924 8.302 -0.378 RESID 90 (W): N 119.104 119.104 119.256 -0.152 RESID 90 (W): HA 4.476 4.476 4.396 0.080 RESID 90 (W): CA 57.688 57.688 59.844 -2.156 RESID 90 (W): CB 29.494 29.494 30.344 -0.850 RESID 90 (W): H 7.848 7.848 8.301 -0.453 RESID 91 (E): N 120.457 120.457 118.224 2.233 RESID 91 (E): HA 4.129 4.129 4.403 -0.274 RESID 91 (E): CA 57.039 57.039 56.166 0.873 RESID 91 (E): CB 30.033 30.033 30.808 -0.775 RESID 91 (E): H 7.816 7.816 8.098 -0.282 RESID 92 (N): N 125.418 125.418 118.401 7.017 RESID 92 (N): HA 4.410 4.410 4.291 0.119 RESID 92 (N): CA 54.731 54.731 53.217 1.514 RESID 92 (N): CB 41.074 41.074 37.535 3.539 RESID 92 (N): H 7.846 7.846 8.709 -0.863 N HA C CA CB H RESID 3 (E): 1.203 0.066 0.877 0.968 0.421 0.776 RESID 4 (L): -0.290 0.050 ----- 0.246 0.545 1.362 RESID 5 (E): -0.107 -0.086 0.503 0.716 0.257 -0.018 RESID 6 (T): 0.097 -0.014 ----- -0.061 0.281 -0.263 RESID 7 (A): 1.099 0.047 ----- 0.622 -0.195 -0.008 RESID 8 (M): -0.798 -0.200 -0.971 1.224 1.627 0.045 RESID 9 (E): -0.625 -0.221 -0.331 0.393 0.408 -0.412 RESID 10 (T): 0.171 -0.036 ----- 0.333 -0.465 0.157 RESID 11 (L): -2.008 -0.141 1.924 0.882 0.261 -0.145 RESID 12 (I): -0.852 0.141 ----- -0.098 1.736 -0.761 RESID 13 (N): 2.962 -0.025 0.549 0.186 -0.058 0.506 RESID 14 (V): 3.138 -0.009 -0.159 0.264 0.051 0.716 RESID 15 (F): -4.719 -0.103 0.768 0.515 0.514 -1.356 RESID 16 (H): -4.677 0.964 ----- -0.601 -0.814 -0.832 RESID 17 (A): 2.557 0.277 -1.028 -0.725 -0.508 0.199 RESID 18 (H): -3.252 0.225 -2.134 -2.239 3.190 -1.189 RESID 19 (S): -1.203 -0.409 ----- 0.642 -0.881 0.495 RESID 20 (G): 2.902 ----- ----- -0.440 ----- 0.170 RESID 21 (K): 1.472 0.040 0.358 1.247 0.048 -0.206 RESID 22 (E): -1.590 0.340 -0.021 -0.959 0.979 1.721 RESID 23 (G): ----- ----- ----- 0.321 ----- ----- RESID 25 (K): ----- 0.273 ----- -0.602 -1.151 ----- RESID 26 (Y): 3.936 -0.063 -0.956 -2.152 -0.392 1.479 RESID 27 (K): -5.002 0.221 0.547 0.079 2.085 -0.742 RESID 28 (L): -1.511 -0.041 ----- 0.015 -2.854 0.569 RESID 29 (S): 0.505 -0.300 -0.951 0.072 -0.583 1.553 RESID 30 (K): -2.665 -0.003 -0.528 0.321 -0.457 -0.322 RESID 31 (K): 2.105 -0.155 ----- 0.524 1.155 -0.469 RESID 32 (E): -0.996 -0.239 ----- -0.279 0.867 0.069 RESID 33 (L): 1.605 -0.057 -1.199 -0.833 0.457 0.445 RESID 34 (K): -0.118 -0.274 ----- 1.220 0.074 -0.184 RESID 35 (E): -2.021 -0.154 -0.189 0.465 -0.954 -0.095 RESID 36 (L): 2.304 -0.594 ----- 2.398 0.281 -0.099 RESID 37 (L): 1.249 -0.252 ----- 0.279 0.969 0.269 RESID 38 (Q): -2.004 -0.277 -0.703 -0.125 -0.017 0.881 RESID 39 (T): 0.489 0.051 0.099 0.321 0.575 -0.161 RESID 40 (E): -2.824 0.326 1.020 -0.942 0.918 0.274 RESID 41 (L): -0.051 0.363 ----- -1.512 0.443 -0.448 RESID 42 (S): -0.994 -0.384 -0.039 1.565 -1.135 -0.596 RESID 43 (G): 0.310 ----- ----- -0.906 ----- 0.047 RESID 44 (F): 2.947 0.172 -0.522 -1.253 0.991 -0.064 RESID 45 (L): 1.048 -0.221 ----- -0.541 0.663 0.396 RESID 46 (D): -0.258 0.042 ----- -0.878 -0.056 -0.074 RESID 47 (A): 0.909 0.068 ----- -0.957 -0.242 0.178 RESID 48 (Q): -1.312 -0.298 -0.203 0.728 -0.084 0.091 RESID 49 (K): ----- 0.041 ----- -1.129 -0.396 ----- RESID 50 (D): -0.045 -0.131 ----- -0.329 0.433 0.067 RESID 51 (V): 0.812 0.101 ----- -1.301 -0.124 -0.127 RESID 52 (D): 0.205 0.380 -1.492 -3.316 0.811 -0.414 RESID 53 (A): 1.035 -0.078 0.157 0.294 0.739 0.351 RESID 54 (V): -1.953 -0.189 -0.667 -0.399 -1.141 0.495 RESID 55 (D): 0.762 -0.212 ----- 0.039 0.703 -0.186 RESID 56 (K): -1.216 -0.105 -0.590 -0.012 -0.268 -0.334 RESID 57 (V): 0.775 0.049 -0.569 -0.576 -0.854 -0.241 RESID 58 (M): 0.149 -0.297 -0.574 -0.032 -0.087 0.242 RESID 59 (K): -2.764 0.036 0.430 -0.803 -0.033 -0.987 RESID 60 (E): 0.602 -0.115 -0.194 -0.058 0.197 0.055 RESID 61 (L): -2.793 0.196 1.021 -1.006 1.764 0.878 RESID 62 (D): -1.445 -0.136 ----- -0.610 -0.943 -0.061 RESID 63 (E): 2.954 0.012 -0.467 -0.252 0.592 -0.179 RESID 64 (N): -3.846 0.204 0.352 -2.527 -1.760 0.173 RESID 65 (G): 2.345 ----- ----- 1.859 ----- -0.794 RESID 66 (D): -1.825 -0.053 ----- 0.066 -0.604 0.086 RESID 67 (G): 3.907 ----- ----- -0.003 ----- 0.906 RESID 68 (E): -1.590 -0.005 0.182 -0.442 3.252 0.038 RESID 69 (V): 4.141 0.473 1.048 0.123 -0.275 0.425 RESID 70 (D): 4.309 0.153 -1.763 0.351 -1.687 0.266 RESID 71 (F): -4.817 -0.192 -0.159 2.612 0.516 -0.093 RESID 72 (Q): -0.885 -0.151 -0.192 -0.205 0.306 -0.658 RESID 73 (E): -0.320 0.024 ----- -1.196 0.726 0.579 RESID 74 (Y): 0.049 -0.092 -1.147 -2.314 -0.739 -0.379 RESID 75 (V): 0.888 -0.817 -1.129 -0.571 -1.088 -0.299 RESID 76 (V): 2.090 -0.275 1.209 0.373 0.039 -0.839 RESID 77 (L): -0.843 0.130 -0.962 -0.693 -1.149 -0.979 RESID 78 (V): 1.135 -0.344 1.274 0.940 0.779 -0.500 RESID 79 (A): 0.900 -0.317 -0.847 1.040 -0.521 0.735 RESID 80 (A): -1.005 -0.038 2.192 0.306 -0.534 -0.580 RESID 81 (L): 0.814 0.035 -0.083 -0.772 0.293 0.212 RESID 82 (T): 3.289 -0.080 ----- 0.733 -0.781 0.573 RESID 83 (V): 1.215 0.007 0.712 1.462 0.070 0.041 RESID 84 (A): -0.295 -0.162 0.398 0.160 0.030 -0.443 RESID 85 (C): -1.555 0.058 -0.843 -4.969 14.452 0.076 RESID 86 (N): 0.953 -0.304 ----- 0.712 1.479 ----- RESID 87 (N): -1.700 -0.116 ----- -1.410 -0.736 -0.289 RESID 88 (F): -3.037 -0.023 ----- -1.566 -0.100 -0.364 RESID 89 (F): -1.856 0.133 ----- -2.353 -0.268 -0.378 RESID 90 (W): -0.152 0.080 ----- -2.156 -0.850 -0.453 RESID 91 (E): 2.233 -0.274 ----- 0.873 -0.775 -0.282 RESID 92 (N): 7.017 0.119 ----- 1.514 3.539 -0.863 DATA CS_STAT_INFO N RMS: 2.234 ppm Count: 86 Average Difference: -0.021 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 95 Average Difference: -0.009 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 51 Average Difference: 0.117 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 90 Average Difference: 0.212 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.886 ppm Count: 85 Average Difference: -0.302 +/- 1.873 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 85 Average Difference: 0.007 +/- 0.590 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.563 0.194 RESID 2 (S): CA 57.482 57.482 58.684 -1.202 RESID 2 (S): CB 64.893 64.893 63.779 1.114 RESID 3 (E): N 123.948 123.948 122.829 1.119 RESID 3 (E): HA 4.125 4.125 4.055 0.070 RESID 3 (E): C 179.443 179.443 178.221 1.222 RESID 3 (E): CA 60.300 60.300 59.313 0.987 RESID 3 (E): CB 29.572 29.572 29.336 0.236 RESID 3 (E): H 9.442 9.442 8.681 0.761 RESID 4 (L): N 120.236 120.236 120.134 0.102 RESID 4 (L): HA 4.075 4.075 4.007 0.068 RESID 4 (L): CA 58.091 58.091 58.067 0.024 RESID 4 (L): CB 42.502 42.502 41.901 0.601 RESID 4 (L): H 8.907 8.907 7.847 1.060 RESID 5 (E): N 119.034 119.034 118.756 0.278 RESID 5 (E): HA 3.968 3.968 4.018 -0.050 RESID 5 (E): C 179.234 179.234 178.843 0.391 RESID 5 (E): CA 60.140 60.140 59.436 0.704 RESID 5 (E): CB 29.416 29.416 29.098 0.319 RESID 5 (E): H 8.296 8.296 8.574 -0.278 RESID 6 (T): N 116.586 116.586 116.625 -0.039 RESID 6 (T): HA 4.008 4.008 4.054 -0.046 RESID 6 (T): CA 66.397 66.397 66.301 0.096 RESID 6 (T): CB 68.595 68.595 68.635 -0.040 RESID 6 (T): H 8.282 8.282 8.358 -0.076 RESID 7 (A): N 126.275 126.275 124.724 1.551 RESID 7 (A): HA 4.183 4.183 4.106 0.077 RESID 7 (A): CA 55.613 55.613 55.002 0.611 RESID 7 (A): CB 17.940 17.940 18.259 -0.319 RESID 7 (A): H 8.141 8.141 8.165 -0.024 RESID 8 (M): N 117.071 117.071 118.039 -0.968 RESID 8 (M): HA 3.834 3.834 3.996 -0.162 RESID 8 (M): C 177.846 177.846 178.808 -0.962 RESID 8 (M): CA 60.757 60.757 59.700 1.057 RESID 8 (M): CB 34.012 34.012 32.478 1.534 RESID 8 (M): H 8.269 8.269 8.236 0.033 RESID 9 (E): N 117.667 117.667 118.969 -1.302 RESID 9 (E): HA 3.928 3.928 4.064 -0.136 RESID 9 (E): C 178.933 178.933 179.194 -0.261 RESID 9 (E): CA 59.863 59.863 59.734 0.129 RESID 9 (E): CB 29.261 29.261 29.453 -0.192 RESID 9 (E): H 8.105 8.105 8.431 -0.326 RESID 10 (T): N 118.326 118.326 118.134 0.192 RESID 10 (T): HA 4.075 4.075 4.046 0.029 RESID 10 (T): CA 67.311 67.311 66.995 0.316 RESID 10 (T): CB 67.934 67.934 68.684 -0.750 RESID 10 (T): H 8.407 8.407 8.113 0.294 RESID 11 (L): N 119.765 119.765 121.976 -2.211 RESID 11 (L): HA 3.928 3.928 4.089 -0.161 RESID 11 (L): C 180.896 180.896 179.088 1.808 RESID 11 (L): CA 59.281 59.281 58.373 0.908 RESID 11 (L): CB 41.600 41.600 41.418 0.182 RESID 11 (L): H 8.131 8.131 8.301 -0.170 RESID 12 (I): N 119.540 119.540 120.368 -0.828 RESID 12 (I): HA 3.955 3.955 3.822 0.133 RESID 12 (I): CA 65.732 65.732 65.834 -0.102 RESID 12 (I): CB 39.386 39.386 37.667 1.719 RESID 12 (I): H 7.715 7.715 8.475 -0.760 RESID 13 (N): N 121.587 121.587 118.507 3.080 RESID 13 (N): HA 4.531 4.531 4.543 -0.012 RESID 13 (N): C 178.867 178.867 178.160 0.707 RESID 13 (N): CA 56.429 56.429 56.118 0.311 RESID 13 (N): CB 38.062 38.062 38.199 -0.137 RESID 13 (N): H 9.040 9.040 8.617 0.423 RESID 14 (V): N 120.603 120.603 118.211 2.392 RESID 14 (V): HA 3.807 3.807 3.916 -0.109 RESID 14 (V): C 177.113 177.113 177.266 -0.153 RESID 14 (V): CA 66.508 66.508 65.377 1.131 RESID 14 (V): CB 31.597 31.597 30.491 1.106 RESID 14 (V): H 8.954 8.954 8.262 0.692 RESID 15 (F): N 117.585 117.585 121.746 -4.161 RESID 15 (F): HA 3.459 3.459 3.550 -0.091 RESID 15 (F): C 177.257 177.257 176.416 0.841 RESID 15 (F): CA 62.576 62.576 62.072 0.504 RESID 15 (F): CB 39.052 39.052 38.594 0.458 RESID 15 (F): H 6.956 6.956 8.306 -1.350 RESID 16 (H): N 115.204 115.204 119.840 -4.636 RESID 16 (H): HA 4.839 4.839 3.847 0.992 RESID 16 (H): CA 58.478 58.478 59.653 -1.175 RESID 16 (H): CB 28.920 28.920 29.991 -1.071 RESID 16 (H): H 7.736 7.736 8.559 -0.823 RESID 17 (A): N 123.201 123.201 122.080 1.121 RESID 17 (A): HA 4.036 4.036 3.863 0.173 RESID 17 (A): C 178.867 178.867 179.680 -0.813 RESID 17 (A): CA 54.145 54.145 55.037 -0.892 RESID 17 (A): CB 17.661 17.661 18.131 -0.470 RESID 17 (A): H 8.066 8.066 8.029 0.037 RESID 18 (H): N 113.974 113.974 116.900 -2.926 RESID 18 (H): HA 4.372 4.372 4.257 0.115 RESID 18 (H): C 175.568 175.568 177.577 -2.009 RESID 18 (H): CA 57.413 57.413 59.173 -1.760 RESID 18 (H): CB 32.753 32.753 29.545 3.208 RESID 18 (H): H 7.047 7.047 8.208 -1.161 RESID 19 (S): N 113.745 113.745 114.506 -0.761 RESID 19 (S): HA 3.658 3.658 4.032 -0.374 RESID 19 (S): CA 61.247 61.247 60.481 0.766 RESID 19 (S): CB 61.323 61.323 62.379 -1.056 RESID 19 (S): H 8.470 8.470 7.872 0.598 RESID 20 (G): N 111.711 111.711 108.469 3.242 RESID 20 (G): CA 45.382 45.382 45.493 -0.111 RESID 20 (G): H 7.739 7.739 7.425 0.314 RESID 21 (K): N 122.328 122.328 120.994 1.334 RESID 21 (K): HA 3.914 3.914 3.888 0.026 RESID 21 (K): C 177.192 177.192 176.911 0.281 RESID 21 (K): CA 59.337 59.337 58.167 1.169 RESID 21 (K): CB 32.688 32.688 32.675 0.013 RESID 21 (K): H 7.200 7.200 7.448 -0.248 RESID 22 (E): N 115.975 115.975 117.662 -1.687 RESID 22 (E): HA 4.657 4.657 4.325 0.332 RESID 22 (E): C 175.882 175.882 175.192 0.690 RESID 22 (E): CA 54.104 54.104 55.304 -1.200 RESID 22 (E): CB 33.003 33.003 32.229 0.774 RESID 22 (E): H 9.369 9.369 7.734 1.635 RESID 23 (G): CA 45.836 45.836 44.569 1.267 RESID 25 (K): HA 4.276 4.276 3.846 0.430 RESID 25 (K): CA 57.980 57.980 58.643 -0.663 RESID 25 (K): CB 31.208 31.208 32.230 -1.022 RESID 26 (Y): N 119.825 119.825 116.691 3.134 RESID 26 (Y): HA 4.705 4.705 4.823 -0.118 RESID 26 (Y): C 173.696 173.696 174.791 -1.095 RESID 26 (Y): CA 56.180 56.180 57.337 -1.157 RESID 26 (Y): CB 38.049 38.049 38.243 -0.194 RESID 26 (Y): H 9.414 9.414 7.854 1.560 RESID 27 (K): N 114.922 114.922 120.249 -5.327 RESID 27 (K): HA 5.120 5.120 4.952 0.168 RESID 27 (K): C 174.678 174.678 173.981 0.697 RESID 27 (K): CA 54.990 54.990 54.946 0.044 RESID 27 (K): CB 38.841 38.841 36.764 2.078 RESID 27 (K): H 7.107 7.107 7.866 -0.759 RESID 28 (L): N 125.976 125.976 126.403 -0.427 RESID 28 (L): HA 5.184 5.184 4.964 0.220 RESID 28 (L): CA 52.775 52.775 52.604 0.171 RESID 28 (L): CB 43.037 43.037 46.367 -3.330 RESID 28 (L): H 9.757 9.757 9.215 0.542 RESID 29 (S): N 121.025 121.025 120.623 0.402 RESID 29 (S): HA 4.558 4.558 4.788 -0.230 RESID 29 (S): C 174.338 174.338 175.449 -1.111 RESID 29 (S): CA 56.208 56.208 56.783 -0.575 RESID 29 (S): CB 65.480 65.480 65.961 -0.481 RESID 29 (S): H 9.908 9.908 8.158 1.750 RESID 30 (K): N 120.385 120.385 123.735 -3.350 RESID 30 (K): HA 3.847 3.847 3.873 -0.026 RESID 30 (K): C 177.859 177.859 178.247 -0.388 RESID 30 (K): CA 61.302 61.302 60.987 0.315 RESID 30 (K): CB 32.011 32.011 32.312 -0.301 RESID 30 (K): H 8.845 8.845 9.023 -0.178 RESID 31 (K): N 118.358 118.358 118.250 0.108 RESID 31 (K): HA 3.901 3.901 4.087 -0.186 RESID 31 (K): CA 59.613 59.613 59.079 0.534 RESID 31 (K): CB 32.999 32.999 31.384 1.615 RESID 31 (K): H 7.924 7.924 8.256 -0.332 RESID 32 (E): N 119.355 119.355 120.469 -1.114 RESID 32 (E): HA 3.901 3.901 4.080 -0.179 RESID 32 (E): CA 58.838 58.838 59.188 -0.350 RESID 32 (E): CB 30.663 30.663 29.741 0.922 RESID 32 (E): H 7.502 7.502 7.526 -0.024 RESID 33 (L): N 119.533 119.533 117.466 2.067 RESID 33 (L): HA 3.908 3.908 4.026 -0.118 RESID 33 (L): C 177.571 177.571 178.633 -1.062 RESID 33 (L): CA 57.775 57.775 58.578 -0.803 RESID 33 (L): CB 41.489 41.489 41.041 0.448 RESID 33 (L): H 9.076 9.076 8.664 0.412 RESID 34 (K): N 119.251 119.251 119.208 0.043 RESID 34 (K): HA 3.646 3.646 3.944 -0.298 RESID 34 (K): CA 60.583 60.583 59.412 1.171 RESID 34 (K): CB 32.065 32.065 31.935 0.130 RESID 34 (K): H 8.262 8.262 8.423 -0.161 RESID 35 (E): N 117.642 117.642 119.432 -1.790 RESID 35 (E): HA 3.995 3.995 4.160 -0.165 RESID 35 (E): C 178.776 178.776 178.962 -0.186 RESID 35 (E): CA 59.586 59.586 58.789 0.797 RESID 35 (E): CB 28.949 28.949 29.556 -0.607 RESID 35 (E): H 7.742 7.742 7.811 -0.069 RESID 36 (L): N 124.753 124.753 122.674 2.079 RESID 36 (L): HA 2.696 2.696 3.038 -0.342 RESID 36 (L): CA 59.697 59.697 57.166 2.531 RESID 36 (L): CB 41.968 41.968 41.673 0.295 RESID 36 (L): H 8.304 8.304 8.187 0.117 RESID 37 (L): N 119.058 119.058 118.046 1.012 RESID 37 (L): HA 3.727 3.727 3.965 -0.238 RESID 37 (L): CA 58.312 58.312 58.062 0.250 RESID 37 (L): CB 41.800 41.800 40.882 0.918 RESID 37 (L): H 8.684 8.684 8.357 0.327 RESID 38 (Q): N 114.728 114.728 116.171 -1.443 RESID 38 (Q): HA 3.941 3.941 4.230 -0.289 RESID 38 (Q): C 177.584 177.584 178.089 -0.505 RESID 38 (Q): CA 58.478 58.478 58.520 -0.042 RESID 38 (Q): CB 29.027 29.027 28.936 0.091 RESID 38 (Q): H 8.510 8.510 7.671 0.839 RESID 39 (T): N 110.419 110.419 109.649 0.770 RESID 39 (T): HA 4.238 4.238 4.223 0.015 RESID 39 (T): C 176.341 176.341 175.654 0.687 RESID 39 (T): CA 64.874 64.874 64.775 0.099 RESID 39 (T): CB 69.919 69.919 69.592 0.327 RESID 39 (T): H 7.863 7.863 8.028 -0.165 RESID 40 (E): N 117.514 117.514 120.719 -3.205 RESID 40 (E): HA 4.753 4.753 4.504 0.249 RESID 40 (E): C 177.807 177.807 176.687 1.120 RESID 40 (E): CA 56.482 56.482 57.016 -0.534 RESID 40 (E): CB 31.789 31.789 31.105 0.684 RESID 40 (E): H 8.468 8.468 8.116 0.352 RESID 41 (L): N 121.141 121.141 121.483 -0.342 RESID 41 (L): HA 5.013 5.013 4.648 0.365 RESID 41 (L): CA 52.830 52.830 54.412 -1.582 RESID 41 (L): CB 43.623 43.623 43.081 0.542 RESID 41 (L): H 7.682 7.682 8.263 -0.581 RESID 42 (S): N 116.557 116.557 117.812 -1.255 RESID 42 (S): HA 4.055 4.055 4.447 -0.392 RESID 42 (S): C 176.537 176.537 176.577 -0.040 RESID 42 (S): CA 61.552 61.552 60.114 1.438 RESID 42 (S): CB 62.783 62.783 63.954 -1.171 RESID 42 (S): H 8.186 8.186 8.829 -0.643 RESID 43 (G): N 111.517 111.517 111.129 0.388 RESID 43 (G): CA 46.047 46.047 46.974 -0.927 RESID 43 (G): H 8.880 8.880 8.876 0.004 RESID 44 (F): N 122.405 122.405 119.283 3.122 RESID 44 (F): HA 4.357 4.357 4.262 0.095 RESID 44 (F): C 176.851 176.851 177.359 -0.508 RESID 44 (F): CA 59.835 59.835 61.096 -1.261 RESID 44 (F): CB 39.620 39.620 38.639 0.981 RESID 44 (F): H 7.972 7.972 8.111 -0.139 RESID 45 (L): N 119.444 119.444 118.398 1.046 RESID 45 (L): HA 3.929 3.929 4.188 -0.259 RESID 45 (L): CA 56.263 56.263 56.804 -0.541 RESID 45 (L): CB 41.957 41.957 41.370 0.588 RESID 45 (L): H 8.148 8.148 7.731 0.417 RESID 46 (D): N 120.023 120.023 120.327 -0.304 RESID 46 (D): HA 4.376 4.376 4.360 0.016 RESID 46 (D): CA 55.682 55.682 56.533 -0.851 RESID 46 (D): CB 40.788 40.788 40.895 -0.107 RESID 46 (D): H 8.307 8.307 8.420 -0.113 RESID 47 (A): N 121.156 121.156 120.271 0.885 RESID 47 (A): HA 4.156 4.156 4.142 0.014 RESID 47 (A): CA 52.913 52.913 53.830 -0.916 RESID 47 (A): CB 18.654 18.654 18.953 -0.299 RESID 47 (A): H 7.606 7.606 7.559 0.047 RESID 48 (Q): N 116.408 116.408 118.241 -1.833 RESID 48 (Q): HA 4.136 4.136 4.441 -0.305 RESID 48 (Q): C 175.882 175.882 175.910 -0.028 RESID 48 (Q): CA 55.362 55.362 54.854 0.508 RESID 48 (Q): CB 28.482 28.482 28.734 -0.252 RESID 48 (Q): H 7.665 7.665 7.557 0.108 RESID 49 (K): HA 4.129 4.129 4.053 0.076 RESID 49 (K): CA 56.706 56.706 57.795 -1.089 RESID 49 (K): CB 32.298 32.298 32.719 -0.421 RESID 50 (D): N 118.824 118.824 119.652 -0.828 RESID 50 (D): HA 4.548 4.548 4.650 -0.102 RESID 50 (D): CA 53.965 53.965 54.325 -0.360 RESID 50 (D): CB 42.035 42.035 41.416 0.619 RESID 50 (D): H 7.982 7.982 8.045 -0.063 RESID 51 (V): N 121.055 121.055 120.447 0.608 RESID 51 (V): HA 3.951 3.951 3.921 0.030 RESID 51 (V): CA 63.656 63.656 64.669 -1.013 RESID 51 (V): CB 32.000 32.000 31.877 0.123 RESID 51 (V): H 8.231 8.231 8.430 -0.199 RESID 52 (D): N 121.189 121.189 120.682 0.507 RESID 52 (D): HA 4.759 4.759 4.653 0.106 RESID 52 (D): C 176.367 176.367 177.249 -0.882 RESID 52 (D): CA 53.716 53.716 55.206 -1.490 RESID 52 (D): CB 40.399 40.399 39.256 1.143 RESID 52 (D): H 8.410 8.410 8.699 -0.289 RESID 53 (A): N 123.582 123.582 123.693 -0.111 RESID 53 (A): HA 3.932 3.932 4.052 -0.120 RESID 53 (A): C 179.208 179.208 178.712 0.496 RESID 53 (A): CA 55.267 55.267 55.209 0.058 RESID 53 (A): CB 19.157 19.157 18.551 0.606 RESID 53 (A): H 7.755 7.755 7.461 0.294 RESID 54 (V): N 116.235 116.235 118.113 -1.878 RESID 54 (V): HA 3.455 3.455 3.638 -0.183 RESID 54 (V): C 176.432 176.432 176.411 0.021 RESID 54 (V): CA 66.244 66.244 66.317 -0.072 RESID 54 (V): CB 30.764 30.764 31.623 -0.859 RESID 54 (V): H 8.300 8.300 7.668 0.632 RESID 55 (D): N 120.594 120.594 118.761 1.833 RESID 55 (D): HA 4.155 4.155 4.299 -0.144 RESID 55 (D): CA 57.584 57.584 57.794 -0.210 RESID 55 (D): CB 40.830 40.830 40.712 0.118 RESID 55 (D): H 7.684 7.684 7.661 0.023 RESID 56 (K): N 119.178 119.178 118.689 0.489 RESID 56 (K): HA 3.928 3.928 4.071 -0.143 RESID 56 (K): C 178.697 178.697 179.261 -0.564 RESID 56 (K): CA 59.503 59.503 58.688 0.815 RESID 56 (K): CB 32.290 32.290 32.163 0.127 RESID 56 (K): H 7.638 7.638 7.994 -0.356 RESID 57 (V): N 119.870 119.870 119.631 0.239 RESID 57 (V): HA 3.724 3.724 3.654 0.070 RESID 57 (V): C 177.558 177.558 178.218 -0.660 RESID 57 (V): CA 65.926 65.926 66.637 -0.711 RESID 57 (V): CB 31.147 31.147 31.884 -0.737 RESID 57 (V): H 7.928 7.928 8.120 -0.192 RESID 58 (M): N 118.736 118.736 117.491 1.245 RESID 58 (M): HA 3.928 3.928 4.128 -0.200 RESID 58 (M): C 177.021 177.021 177.736 -0.715 RESID 58 (M): CA 58.534 58.534 59.130 -0.596 RESID 58 (M): CB 32.065 32.065 32.035 0.030 RESID 58 (M): H 8.443 8.443 8.291 0.152 RESID 59 (K): N 116.214 116.214 118.040 -1.826 RESID 59 (K): HA 3.968 3.968 3.954 0.014 RESID 59 (K): C 178.893 178.893 178.287 0.606 RESID 59 (K): CA 58.866 58.866 59.571 -0.704 RESID 59 (K): CB 32.065 32.065 31.987 0.078 RESID 59 (K): H 7.629 7.629 7.599 0.029 RESID 60 (E): N 117.288 117.288 118.142 -0.854 RESID 60 (E): HA 4.035 4.035 4.135 -0.100 RESID 60 (E): C 178.173 178.173 178.330 -0.157 RESID 60 (E): CA 58.229 58.229 58.325 -0.096 RESID 60 (E): CB 29.806 29.806 29.675 0.131 RESID 60 (E): H 7.599 7.599 7.835 -0.236 RESID 61 (L): N 116.163 116.163 116.692 -0.529 RESID 61 (L): HA 4.370 4.370 4.148 0.222 RESID 61 (L): C 178.893 178.893 177.616 1.277 RESID 61 (L): CA 55.239 55.239 56.340 -1.101 RESID 61 (L): CB 43.941 43.941 42.325 1.616 RESID 61 (L): H 8.060 8.060 7.232 0.828 RESID 62 (D): N 116.934 116.934 117.903 -0.969 RESID 62 (D): HA 4.666 4.666 4.912 -0.246 RESID 62 (D): CA 53.245 53.245 53.770 -0.525 RESID 62 (D): CB 39.009 39.009 40.792 -1.783 RESID 62 (D): H 8.012 8.012 8.063 -0.051 RESID 63 (E): N 129.388 129.388 126.856 2.532 RESID 63 (E): HA 4.022 4.022 4.049 -0.027 RESID 63 (E): C 177.519 177.519 177.799 -0.280 RESID 63 (E): CA 58.672 58.672 58.639 0.033 RESID 63 (E): CB 30.507 30.507 30.008 0.499 RESID 63 (E): H 8.356 8.356 8.208 0.148 RESID 64 (N): N 112.751 112.751 117.790 -5.039 RESID 64 (N): HA 4.733 4.733 4.559 0.174 RESID 64 (N): C 176.498 176.498 175.887 0.611 RESID 64 (N): CA 51.889 51.889 54.537 -2.648 RESID 64 (N): CB 37.172 37.172 38.811 -1.639 RESID 64 (N): H 7.997 7.997 8.124 -0.127 RESID 65 (G): N 109.265 109.265 105.173 4.092 RESID 65 (G): CA 47.403 47.403 45.323 2.080 RESID 65 (G): H 7.552 7.552 8.817 -1.265 RESID 66 (D): N 119.331 119.331 120.361 -1.030 RESID 66 (D): HA 4.532 4.532 4.437 0.095 RESID 66 (D): CA 53.190 53.190 54.384 -1.194 RESID 66 (D): CB 40.243 40.243 40.672 -0.429 RESID 66 (D): H 8.124 8.124 7.711 0.413 RESID 67 (G): N 113.348 113.348 108.196 5.152 RESID 67 (G): CA 45.604 45.604 44.751 0.853 RESID 67 (G): H 10.285 10.285 9.228 1.057 RESID 68 (E): N 117.060 117.060 121.022 -3.962 RESID 68 (E): HA 4.801 4.801 4.598 0.203 RESID 68 (E): C 175.176 175.176 175.428 -0.252 RESID 68 (E): CA 54.510 54.510 54.951 -0.441 RESID 68 (E): CB 36.223 36.223 32.355 3.868 RESID 68 (E): H 7.732 7.732 8.923 -1.191 RESID 69 (V): N 125.264 125.264 124.665 0.599 RESID 69 (V): HA 5.240 5.240 4.679 0.561 RESID 69 (V): C 175.961 175.961 174.978 0.983 RESID 69 (V): CA 61.144 61.144 60.501 0.643 RESID 69 (V): CB 33.685 33.685 32.950 0.735 RESID 69 (V): H 9.392 9.392 8.758 0.633 RESID 70 (D): N 129.378 129.378 125.869 3.509 RESID 70 (D): HA 5.161 5.161 5.025 0.136 RESID 70 (D): C 175.032 175.032 176.999 -1.967 RESID 70 (D): CA 52.415 52.415 52.347 0.068 RESID 70 (D): CB 41.839 41.839 43.839 -2.000 RESID 70 (D): H 9.112 9.112 7.969 1.143 RESID 71 (F): N 118.452 118.452 123.649 -5.197 RESID 71 (F): HA 2.913 2.913 3.085 -0.172 RESID 71 (F): C 176.576 176.576 176.785 -0.209 RESID 71 (F): CA 63.434 63.434 60.766 2.668 RESID 71 (F): CB 39.231 39.231 38.894 0.337 RESID 71 (F): H 8.948 8.948 8.568 0.380 RESID 72 (Q): N 116.934 116.934 117.678 -0.744 RESID 72 (Q): HA 3.688 3.688 3.825 -0.137 RESID 72 (Q): C 178.056 178.056 178.275 -0.219 RESID 72 (Q): CA 59.593 59.593 59.718 -0.125 RESID 72 (Q): CB 28.164 28.164 27.889 0.275 RESID 72 (Q): H 8.012 8.012 8.740 -0.728 RESID 73 (E): N 120.208 120.208 120.398 -0.190 RESID 73 (E): HA 4.066 4.066 4.041 0.025 RESID 73 (E): CA 58.506 58.506 59.545 -1.040 RESID 73 (E): CB 30.117 30.117 29.446 0.671 RESID 73 (E): H 8.308 8.308 7.648 0.660 RESID 74 (Y): N 121.623 121.623 121.561 0.062 RESID 74 (Y): HA 4.089 4.089 4.172 -0.083 RESID 74 (Y): C 176.485 176.485 177.532 -1.047 RESID 74 (Y): CA 59.475 59.475 61.742 -2.267 RESID 74 (Y): CB 38.006 38.006 38.709 -0.703 RESID 74 (Y): H 8.339 8.339 8.641 -0.302 RESID 75 (V): N 120.827 120.827 119.408 1.419 RESID 75 (V): HA 2.874 2.874 3.589 -0.715 RESID 75 (V): C 176.563 176.563 177.601 -1.038 RESID 75 (V): CA 66.354 66.354 67.105 -0.751 RESID 75 (V): CB 30.651 30.651 31.967 -1.316 RESID 75 (V): H 8.088 8.088 8.377 -0.289 RESID 76 (V): N 120.216 120.216 118.195 2.021 RESID 76 (V): HA 3.415 3.415 3.660 -0.245 RESID 76 (V): C 178.645 178.645 177.278 1.367 RESID 76 (V): CA 66.858 66.858 66.279 0.579 RESID 76 (V): CB 31.300 31.300 31.226 0.074 RESID 76 (V): H 7.132 7.132 7.967 -0.835 RESID 77 (L): N 120.900 120.900 121.500 -0.600 RESID 77 (L): HA 4.028 4.028 3.929 0.099 RESID 77 (L): C 177.362 177.362 178.399 -1.037 RESID 77 (L): CA 57.675 57.675 58.219 -0.544 RESID 77 (L): CB 40.555 40.555 41.502 -0.947 RESID 77 (L): H 6.860 6.860 7.924 -1.064 RESID 78 (V): N 116.991 116.991 115.836 1.155 RESID 78 (V): HA 3.123 3.123 3.430 -0.307 RESID 78 (V): C 179.142 179.142 177.871 1.271 RESID 78 (V): CA 66.828 66.828 65.878 0.950 RESID 78 (V): CB 31.301 31.301 30.484 0.817 RESID 78 (V): H 7.519 7.519 7.975 -0.456 RESID 79 (A): N 124.679 124.679 123.697 0.982 RESID 79 (A): HA 3.687 3.687 3.978 -0.291 RESID 79 (A): C 178.213 178.213 179.035 -0.822 RESID 79 (A): CA 56.008 56.008 54.930 1.078 RESID 79 (A): CB 17.817 17.817 18.328 -0.511 RESID 79 (A): H 8.964 8.964 8.213 0.751 RESID 80 (A): N 120.376 120.376 121.423 -1.047 RESID 80 (A): HA 4.034 4.034 4.032 0.002 RESID 80 (A): C 181.852 181.852 179.586 2.266 RESID 80 (A): CA 55.283 55.283 54.955 0.328 RESID 80 (A): CB 17.800 17.800 18.303 -0.503 RESID 80 (A): H 7.794 7.794 8.351 -0.557 RESID 81 (L): N 119.275 119.275 118.441 0.834 RESID 81 (L): HA 4.040 4.040 3.899 0.141 RESID 81 (L): C 179.168 179.168 179.216 -0.048 RESID 81 (L): CA 57.345 57.345 57.963 -0.618 RESID 81 (L): CB 41.645 41.645 41.001 0.644 RESID 81 (L): H 8.494 8.494 8.269 0.225 RESID 82 (T): N 119.781 119.781 116.175 3.606 RESID 82 (T): HA 3.800 3.800 3.866 -0.066 RESID 82 (T): CA 68.473 68.473 66.796 1.677 RESID 82 (T): CB 67.796 67.796 68.182 -0.386 RESID 82 (T): H 8.418 8.418 7.866 0.552 RESID 83 (V): N 122.419 122.419 121.336 1.083 RESID 83 (V): HA 3.702 3.702 3.668 0.034 RESID 83 (V): C 177.781 177.781 176.776 1.005 RESID 83 (V): CA 67.311 67.311 65.793 1.518 RESID 83 (V): CB 31.675 31.675 31.382 0.293 RESID 83 (V): H 8.164 8.164 8.172 -0.008 RESID 84 (A): N 121.470 121.470 121.627 -0.157 RESID 84 (A): HA 4.148 4.148 3.985 0.163 RESID 84 (A): C 180.032 180.032 179.072 0.960 RESID 84 (A): CA 55.105 55.105 54.941 0.164 RESID 84 (A): CB 17.798 17.798 17.561 0.237 RESID 84 (A): H 7.877 7.877 8.257 -0.380 RESID 85 (C): N 117.473 117.473 118.614 -1.141 RESID 85 (C): HA 4.424 4.424 4.027 0.397 RESID 85 (C): C 176.092 176.092 176.751 -0.659 RESID 85 (C): CA 57.980 57.980 62.772 -4.792 RESID 85 (C): CB 40.555 40.555 26.008 14.547 RESID 85 (C): H 8.370 8.370 8.136 0.234 RESID 86 (N): N 119.886 119.886 118.669 1.217 RESID 86 (N): HA 4.236 4.236 4.506 -0.270 RESID 86 (N): CA 57.260 57.260 56.821 0.439 RESID 86 (N): CB 39.678 39.678 38.446 1.232 RESID 87 (N): N 117.136 117.136 119.136 -2.000 RESID 87 (N): HA 4.400 4.400 4.627 -0.227 RESID 87 (N): CA 55.032 55.032 56.247 -1.215 RESID 87 (N): CB 37.829 37.829 38.086 -0.257 RESID 87 (N): H 8.136 8.136 8.514 -0.378 RESID 88 (F): N 119.001 119.001 120.362 -1.361 RESID 88 (F): HA 4.290 4.290 4.441 -0.151 RESID 88 (F): CA 59.697 59.697 59.309 0.388 RESID 88 (F): CB 39.206 39.206 38.502 0.704 RESID 88 (F): H 7.865 7.865 8.269 -0.404 RESID 89 (F): N 118.050 118.050 119.341 -1.291 RESID 89 (F): HA 4.210 4.210 4.211 -0.001 RESID 89 (F): CA 59.500 59.500 61.205 -1.705 RESID 89 (F): CB 39.487 39.487 39.646 -0.159 RESID 89 (F): H 7.924 7.924 8.206 -0.282 RESID 90 (W): N 119.104 119.104 119.774 -0.670 RESID 90 (W): HA 4.476 4.476 4.393 0.083 RESID 90 (W): CA 57.688 57.688 59.972 -2.284 RESID 90 (W): CB 29.494 29.494 30.612 -1.118 RESID 90 (W): H 7.848 7.848 8.465 -0.617 RESID 91 (E): N 120.457 120.457 118.743 1.714 RESID 91 (E): HA 4.129 4.129 4.580 -0.451 RESID 91 (E): CA 57.039 57.039 54.998 2.041 RESID 91 (E): CB 30.033 30.033 32.097 -2.064 RESID 91 (E): H 7.816 7.816 8.186 -0.370 RESID 92 (N): N 125.418 125.418 121.777 3.641 RESID 92 (N): HA 4.410 4.410 4.794 -0.384 RESID 92 (N): CA 54.731 54.731 53.191 1.540 RESID 92 (N): CB 41.074 41.074 40.386 0.688 RESID 92 (N): H 7.846 7.846 8.468 -0.622 N HA C CA CB H RESID 3 (E): 1.119 0.070 1.222 0.987 0.236 0.761 RESID 4 (L): 0.102 0.068 ----- 0.024 0.601 1.060 RESID 5 (E): 0.278 -0.050 0.391 0.704 0.319 -0.278 RESID 6 (T): -0.039 -0.046 ----- 0.096 -0.040 -0.076 RESID 7 (A): 1.551 0.077 ----- 0.611 -0.319 -0.024 RESID 8 (M): -0.968 -0.162 -0.962 1.057 1.534 0.033 RESID 9 (E): -1.302 -0.136 -0.261 0.129 -0.192 -0.326 RESID 10 (T): 0.192 0.029 ----- 0.316 -0.750 0.294 RESID 11 (L): -2.211 -0.161 1.808 0.908 0.182 -0.170 RESID 12 (I): -0.828 0.133 ----- -0.102 1.719 -0.760 RESID 13 (N): 3.080 -0.012 0.707 0.311 -0.137 0.423 RESID 14 (V): 2.392 -0.109 -0.153 1.131 1.106 0.692 RESID 15 (F): -4.161 -0.091 0.841 0.504 0.458 -1.350 RESID 16 (H): -4.636 0.992 ----- -1.175 -1.071 -0.823 RESID 17 (A): 1.121 0.173 -0.813 -0.892 -0.470 0.037 RESID 18 (H): -2.926 0.115 -2.009 -1.760 3.208 -1.161 RESID 19 (S): -0.761 -0.374 ----- 0.766 -1.056 0.598 RESID 20 (G): 3.242 ----- ----- -0.111 ----- 0.314 RESID 21 (K): 1.334 0.026 0.281 1.169 0.013 -0.248 RESID 22 (E): -1.687 0.332 0.690 -1.200 0.774 1.635 RESID 23 (G): ----- ----- ----- 1.267 ----- ----- RESID 25 (K): ----- 0.430 ----- -0.663 -1.022 ----- RESID 26 (Y): 3.134 -0.118 -1.095 -1.157 -0.194 1.560 RESID 27 (K): -5.327 0.168 0.697 0.044 2.078 -0.759 RESID 28 (L): -0.427 0.220 ----- 0.171 -3.330 0.542 RESID 29 (S): 0.402 -0.230 -1.111 -0.575 -0.481 1.750 RESID 30 (K): -3.350 -0.026 -0.388 0.315 -0.301 -0.178 RESID 31 (K): 0.108 -0.186 ----- 0.534 1.615 -0.332 RESID 32 (E): -1.114 -0.179 ----- -0.350 0.922 -0.024 RESID 33 (L): 2.067 -0.118 -1.062 -0.803 0.448 0.412 RESID 34 (K): 0.043 -0.298 ----- 1.171 0.130 -0.161 RESID 35 (E): -1.790 -0.165 -0.186 0.797 -0.607 -0.069 RESID 36 (L): 2.079 -0.342 ----- 2.531 0.295 0.117 RESID 37 (L): 1.012 -0.238 ----- 0.250 0.918 0.327 RESID 38 (Q): -1.443 -0.289 -0.505 -0.042 0.091 0.839 RESID 39 (T): 0.770 0.015 0.687 0.099 0.327 -0.165 RESID 40 (E): -3.205 0.249 1.120 -0.534 0.684 0.352 RESID 41 (L): -0.342 0.365 ----- -1.582 0.542 -0.581 RESID 42 (S): -1.255 -0.392 -0.040 1.438 -1.171 -0.643 RESID 43 (G): 0.388 ----- ----- -0.927 ----- 0.004 RESID 44 (F): 3.122 0.095 -0.508 -1.261 0.981 -0.139 RESID 45 (L): 1.046 -0.259 ----- -0.541 0.588 0.417 RESID 46 (D): -0.304 0.016 ----- -0.851 -0.107 -0.113 RESID 47 (A): 0.885 0.014 ----- -0.916 -0.299 0.047 RESID 48 (Q): -1.833 -0.305 -0.028 0.508 -0.252 0.108 RESID 49 (K): ----- 0.076 ----- -1.089 -0.421 ----- RESID 50 (D): -0.828 -0.102 ----- -0.360 0.619 -0.063 RESID 51 (V): 0.608 0.030 ----- -1.013 0.123 -0.199 RESID 52 (D): 0.507 0.106 -0.882 -1.490 1.143 -0.289 RESID 53 (A): -0.111 -0.120 0.496 0.058 0.606 0.294 RESID 54 (V): -1.878 -0.183 0.021 -0.072 -0.859 0.632 RESID 55 (D): 1.833 -0.144 ----- -0.210 0.118 0.023 RESID 56 (K): 0.489 -0.143 -0.564 0.815 0.127 -0.356 RESID 57 (V): 0.239 0.070 -0.660 -0.711 -0.737 -0.192 RESID 58 (M): 1.245 -0.200 -0.715 -0.596 0.030 0.152 RESID 59 (K): -1.826 0.014 0.606 -0.704 0.078 0.029 RESID 60 (E): -0.854 -0.100 -0.157 -0.096 0.131 -0.236 RESID 61 (L): -0.529 0.222 1.277 -1.101 1.616 0.828 RESID 62 (D): -0.969 -0.246 ----- -0.525 -1.783 -0.051 RESID 63 (E): 2.532 -0.027 -0.280 0.033 0.499 0.148 RESID 64 (N): -5.039 0.174 0.611 -2.648 -1.639 -0.127 RESID 65 (G): 4.092 ----- ----- 2.080 ----- -1.265 RESID 66 (D): -1.030 0.095 ----- -1.194 -0.429 0.413 RESID 67 (G): 5.152 ----- ----- 0.853 ----- 1.057 RESID 68 (E): -3.962 0.203 -0.252 -0.441 3.868 -1.191 RESID 69 (V): 0.599 0.561 0.983 0.643 0.735 0.633 RESID 70 (D): 3.509 0.136 -1.967 0.068 -2.000 1.143 RESID 71 (F): -5.197 -0.172 -0.209 2.668 0.337 0.380 RESID 72 (Q): -0.744 -0.137 -0.219 -0.125 0.275 -0.728 RESID 73 (E): -0.190 0.025 ----- -1.040 0.671 0.660 RESID 74 (Y): 0.062 -0.083 -1.047 -2.267 -0.703 -0.302 RESID 75 (V): 1.419 -0.715 -1.038 -0.751 -1.316 -0.289 RESID 76 (V): 2.021 -0.245 1.367 0.579 0.074 -0.835 RESID 77 (L): -0.600 0.099 -1.037 -0.544 -0.947 -1.064 RESID 78 (V): 1.155 -0.307 1.271 0.950 0.817 -0.456 RESID 79 (A): 0.982 -0.291 -0.822 1.078 -0.511 0.751 RESID 80 (A): -1.047 0.002 2.266 0.328 -0.503 -0.557 RESID 81 (L): 0.834 0.141 -0.048 -0.618 0.644 0.225 RESID 82 (T): 3.606 -0.066 ----- 1.677 -0.386 0.552 RESID 83 (V): 1.083 0.034 1.005 1.518 0.293 -0.008 RESID 84 (A): -0.157 0.163 0.960 0.164 0.237 -0.380 RESID 85 (C): -1.141 0.397 -0.659 -4.792 14.547 0.234 RESID 86 (N): 1.217 -0.270 ----- 0.439 1.232 ----- RESID 87 (N): -2.000 -0.227 ----- -1.215 -0.257 -0.378 RESID 88 (F): -1.361 -0.151 ----- 0.388 0.704 -0.404 RESID 89 (F): -1.291 -0.001 ----- -1.705 -0.159 -0.282 RESID 90 (W): -0.670 0.083 ----- -2.284 -1.118 -0.617 RESID 91 (E): 1.714 -0.451 ----- 2.041 -2.064 -0.370 RESID 92 (N): 3.641 -0.384 ----- 1.540 0.688 -0.622 DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 86 Average Difference: 0.039 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 95 Average Difference: -0.004 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 51 Average Difference: 0.007 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 90 Average Difference: 0.094 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.896 ppm Count: 85 Average Difference: -0.276 +/- 1.887 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 85 Average Difference: -0.010 +/- 0.623 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.169 0.588 RESID 2 (S): CA 57.482 57.482 58.845 -1.363 RESID 2 (S): CB 64.893 64.893 63.302 1.591 RESID 3 (E): N 123.948 123.948 121.302 2.646 RESID 3 (E): HA 4.125 4.125 4.075 0.050 RESID 3 (E): C 179.443 179.443 178.802 0.641 RESID 3 (E): CA 60.300 60.300 58.947 1.353 RESID 3 (E): CB 29.572 29.572 29.635 -0.063 RESID 3 (E): H 9.442 9.442 8.606 0.836 RESID 4 (L): N 120.236 120.236 120.401 -0.165 RESID 4 (L): HA 4.075 4.075 4.111 -0.036 RESID 4 (L): CA 58.091 58.091 57.910 0.181 RESID 4 (L): CB 42.502 42.502 41.310 1.192 RESID 4 (L): H 8.907 8.907 7.991 0.916 RESID 5 (E): N 119.034 119.034 118.758 0.276 RESID 5 (E): HA 3.968 3.968 4.030 -0.062 RESID 5 (E): C 179.234 179.234 179.175 0.059 RESID 5 (E): CA 60.140 60.140 59.821 0.319 RESID 5 (E): CB 29.416 29.416 29.259 0.157 RESID 5 (E): H 8.296 8.296 8.608 -0.312 RESID 6 (T): N 116.586 116.586 116.524 0.062 RESID 6 (T): HA 4.008 4.008 4.042 -0.034 RESID 6 (T): CA 66.397 66.397 66.281 0.116 RESID 6 (T): CB 68.595 68.595 68.597 -0.003 RESID 6 (T): H 8.282 8.282 7.978 0.304 RESID 7 (A): N 126.275 126.275 124.629 1.646 RESID 7 (A): HA 4.183 4.183 4.121 0.062 RESID 7 (A): CA 55.613 55.613 54.983 0.630 RESID 7 (A): CB 17.940 17.940 18.259 -0.319 RESID 7 (A): H 8.141 8.141 8.139 0.002 RESID 8 (M): N 117.071 117.071 118.077 -1.006 RESID 8 (M): HA 3.834 3.834 3.999 -0.165 RESID 8 (M): C 177.846 177.846 178.781 -0.935 RESID 8 (M): CA 60.757 60.757 59.710 1.047 RESID 8 (M): CB 34.012 34.012 32.455 1.557 RESID 8 (M): H 8.269 8.269 8.263 0.006 RESID 9 (E): N 117.667 117.667 118.771 -1.104 RESID 9 (E): HA 3.928 3.928 4.040 -0.112 RESID 9 (E): C 178.933 178.933 179.209 -0.276 RESID 9 (E): CA 59.863 59.863 59.802 0.061 RESID 9 (E): CB 29.261 29.261 29.407 -0.146 RESID 9 (E): H 8.105 8.105 8.393 -0.288 RESID 10 (T): N 118.326 118.326 117.648 0.678 RESID 10 (T): HA 4.075 4.075 4.099 -0.024 RESID 10 (T): CA 67.311 67.311 66.816 0.495 RESID 10 (T): CB 67.934 67.934 68.494 -0.560 RESID 10 (T): H 8.407 8.407 8.196 0.211 RESID 11 (L): N 119.765 119.765 121.805 -2.040 RESID 11 (L): HA 3.928 3.928 4.101 -0.173 RESID 11 (L): C 180.896 180.896 179.233 1.663 RESID 11 (L): CA 59.281 59.281 58.370 0.911 RESID 11 (L): CB 41.600 41.600 41.338 0.262 RESID 11 (L): H 8.131 8.131 8.354 -0.223 RESID 12 (I): N 119.540 119.540 120.372 -0.832 RESID 12 (I): HA 3.955 3.955 3.802 0.153 RESID 12 (I): CA 65.732 65.732 65.809 -0.077 RESID 12 (I): CB 39.386 39.386 37.641 1.745 RESID 12 (I): H 7.715 7.715 8.475 -0.760 RESID 13 (N): N 121.587 121.587 118.699 2.888 RESID 13 (N): HA 4.531 4.531 4.535 -0.004 RESID 13 (N): C 178.867 178.867 178.221 0.646 RESID 13 (N): CA 56.429 56.429 56.250 0.179 RESID 13 (N): CB 38.062 38.062 38.301 -0.239 RESID 13 (N): H 9.040 9.040 8.437 0.603 RESID 14 (V): N 120.603 120.603 117.919 2.684 RESID 14 (V): HA 3.807 3.807 3.822 -0.015 RESID 14 (V): C 177.113 177.113 177.321 -0.208 RESID 14 (V): CA 66.508 66.508 66.433 0.075 RESID 14 (V): CB 31.597 31.597 31.526 0.071 RESID 14 (V): H 8.954 8.954 8.218 0.736 RESID 15 (F): N 117.585 117.585 121.565 -3.980 RESID 15 (F): HA 3.459 3.459 3.598 -0.139 RESID 15 (F): C 177.257 177.257 176.550 0.707 RESID 15 (F): CA 62.576 62.576 61.811 0.765 RESID 15 (F): CB 39.052 39.052 38.479 0.573 RESID 15 (F): H 6.956 6.956 8.342 -1.386 RESID 16 (H): N 115.204 115.204 119.791 -4.587 RESID 16 (H): HA 4.839 4.839 3.888 0.951 RESID 16 (H): CA 58.478 58.478 59.078 -0.600 RESID 16 (H): CB 28.920 28.920 29.597 -0.677 RESID 16 (H): H 7.736 7.736 8.557 -0.821 RESID 17 (A): N 123.201 123.201 121.783 1.418 RESID 17 (A): HA 4.036 4.036 3.794 0.242 RESID 17 (A): C 178.867 178.867 179.656 -0.789 RESID 17 (A): CA 54.145 54.145 54.917 -0.772 RESID 17 (A): CB 17.661 17.661 17.970 -0.308 RESID 17 (A): H 8.066 8.066 7.943 0.123 RESID 18 (H): N 113.974 113.974 116.629 -2.655 RESID 18 (H): HA 4.372 4.372 4.172 0.200 RESID 18 (H): C 175.568 175.568 177.564 -1.996 RESID 18 (H): CA 57.413 57.413 59.356 -1.943 RESID 18 (H): CB 32.753 32.753 30.084 2.669 RESID 18 (H): H 7.047 7.047 8.254 -1.207 RESID 19 (S): N 113.745 113.745 114.507 -0.762 RESID 19 (S): HA 3.658 3.658 4.166 -0.508 RESID 19 (S): CA 61.247 61.247 60.570 0.677 RESID 19 (S): CB 61.323 61.323 62.323 -1.000 RESID 19 (S): H 8.470 8.470 7.975 0.495 RESID 20 (G): N 111.711 111.711 108.793 2.918 RESID 20 (G): CA 45.382 45.382 45.650 -0.268 RESID 20 (G): H 7.739 7.739 7.464 0.275 RESID 21 (K): N 122.328 122.328 120.480 1.848 RESID 21 (K): HA 3.914 3.914 3.899 0.015 RESID 21 (K): C 177.192 177.192 177.080 0.112 RESID 21 (K): CA 59.337 59.337 58.157 1.180 RESID 21 (K): CB 32.688 32.688 32.634 0.054 RESID 21 (K): H 7.200 7.200 7.435 -0.235 RESID 22 (E): N 115.975 115.975 117.376 -1.401 RESID 22 (E): HA 4.657 4.657 4.425 0.232 RESID 22 (E): C 175.882 175.882 175.927 -0.045 RESID 22 (E): CA 54.104 54.104 54.834 -0.730 RESID 22 (E): CB 33.003 33.003 32.624 0.379 RESID 22 (E): H 9.369 9.369 7.719 1.650 RESID 23 (G): CA 45.836 45.836 44.931 0.905 RESID 25 (K): HA 4.276 4.276 3.873 0.403 RESID 25 (K): CA 57.980 57.980 59.202 -1.222 RESID 25 (K): CB 31.208 31.208 32.497 -1.289 RESID 26 (Y): N 119.825 119.825 114.332 5.493 RESID 26 (Y): HA 4.705 4.705 4.795 -0.090 RESID 26 (Y): C 173.696 173.696 175.294 -1.598 RESID 26 (Y): CA 56.180 56.180 58.145 -1.965 RESID 26 (Y): CB 38.049 38.049 37.853 0.196 RESID 26 (Y): H 9.414 9.414 8.056 1.358 RESID 27 (K): N 114.922 114.922 120.013 -5.091 RESID 27 (K): HA 5.120 5.120 4.934 0.186 RESID 27 (K): C 174.678 174.678 174.056 0.622 RESID 27 (K): CA 54.990 54.990 54.990 -0.000 RESID 27 (K): CB 38.841 38.841 36.883 1.958 RESID 27 (K): H 7.107 7.107 7.975 -0.868 RESID 28 (L): N 125.976 125.976 126.223 -0.247 RESID 28 (L): HA 5.184 5.184 5.015 0.169 RESID 28 (L): CA 52.775 52.775 53.236 -0.461 RESID 28 (L): CB 43.037 43.037 46.052 -3.015 RESID 28 (L): H 9.757 9.757 9.258 0.499 RESID 29 (S): N 121.025 121.025 119.339 1.686 RESID 29 (S): HA 4.558 4.558 4.745 -0.187 RESID 29 (S): C 174.338 174.338 175.199 -0.861 RESID 29 (S): CA 56.208 56.208 55.819 0.389 RESID 29 (S): CB 65.480 65.480 65.001 0.479 RESID 29 (S): H 9.908 9.908 8.176 1.732 RESID 30 (K): N 120.385 120.385 126.612 -6.227 RESID 30 (K): HA 3.847 3.847 3.932 -0.085 RESID 30 (K): C 177.859 177.859 178.371 -0.512 RESID 30 (K): CA 61.302 61.302 60.751 0.551 RESID 30 (K): CB 32.011 32.011 32.493 -0.482 RESID 30 (K): H 8.845 8.845 9.110 -0.265 RESID 31 (K): N 118.358 118.358 117.756 0.602 RESID 31 (K): HA 3.901 3.901 4.078 -0.177 RESID 31 (K): CA 59.613 59.613 59.511 0.102 RESID 31 (K): CB 32.999 32.999 31.638 1.361 RESID 31 (K): H 7.924 7.924 8.042 -0.118 RESID 32 (E): N 119.355 119.355 119.549 -0.194 RESID 32 (E): HA 3.901 3.901 4.165 -0.264 RESID 32 (E): CA 58.838 58.838 59.263 -0.425 RESID 32 (E): CB 30.663 30.663 29.578 1.085 RESID 32 (E): H 7.502 7.502 8.010 -0.508 RESID 33 (L): N 119.533 119.533 118.079 1.454 RESID 33 (L): HA 3.908 3.908 4.061 -0.153 RESID 33 (L): C 177.571 177.571 178.702 -1.131 RESID 33 (L): CA 57.775 57.775 58.548 -0.773 RESID 33 (L): CB 41.489 41.489 41.113 0.376 RESID 33 (L): H 9.076 9.076 8.753 0.323 RESID 34 (K): N 119.251 119.251 119.403 -0.152 RESID 34 (K): HA 3.646 3.646 3.918 -0.272 RESID 34 (K): CA 60.583 60.583 59.369 1.214 RESID 34 (K): CB 32.065 32.065 31.974 0.091 RESID 34 (K): H 8.262 8.262 8.447 -0.185 RESID 35 (E): N 117.642 117.642 119.745 -2.103 RESID 35 (E): HA 3.995 3.995 4.135 -0.140 RESID 35 (E): C 178.776 178.776 178.915 -0.139 RESID 35 (E): CA 59.586 59.586 59.079 0.507 RESID 35 (E): CB 28.949 28.949 29.844 -0.895 RESID 35 (E): H 7.742 7.742 7.825 -0.083 RESID 36 (L): N 124.753 124.753 122.385 2.368 RESID 36 (L): HA 2.696 2.696 3.135 -0.439 RESID 36 (L): CA 59.697 59.697 57.205 2.492 RESID 36 (L): CB 41.968 41.968 41.676 0.292 RESID 36 (L): H 8.304 8.304 8.121 0.183 RESID 37 (L): N 119.058 119.058 118.054 1.004 RESID 37 (L): HA 3.727 3.727 3.968 -0.241 RESID 37 (L): CA 58.312 58.312 58.007 0.305 RESID 37 (L): CB 41.800 41.800 40.881 0.919 RESID 37 (L): H 8.684 8.684 8.333 0.351 RESID 38 (Q): N 114.728 114.728 117.401 -2.673 RESID 38 (Q): HA 3.941 3.941 4.241 -0.300 RESID 38 (Q): C 177.584 177.584 178.590 -1.006 RESID 38 (Q): CA 58.478 58.478 58.537 -0.059 RESID 38 (Q): CB 29.027 29.027 28.968 0.059 RESID 38 (Q): H 8.510 8.510 7.790 0.720 RESID 39 (T): N 110.419 110.419 110.060 0.359 RESID 39 (T): HA 4.238 4.238 4.148 0.090 RESID 39 (T): C 176.341 176.341 176.174 0.167 RESID 39 (T): CA 64.874 64.874 64.789 0.085 RESID 39 (T): CB 69.919 69.919 69.368 0.551 RESID 39 (T): H 7.863 7.863 8.021 -0.158 RESID 40 (E): N 117.514 117.514 120.144 -2.630 RESID 40 (E): HA 4.753 4.753 4.485 0.268 RESID 40 (E): C 177.807 177.807 176.654 1.153 RESID 40 (E): CA 56.482 56.482 57.074 -0.592 RESID 40 (E): CB 31.789 31.789 31.113 0.676 RESID 40 (E): H 8.468 8.468 8.133 0.335 RESID 41 (L): N 121.141 121.141 121.315 -0.174 RESID 41 (L): HA 5.013 5.013 4.653 0.360 RESID 41 (L): CA 52.830 52.830 54.420 -1.591 RESID 41 (L): CB 43.623 43.623 43.235 0.388 RESID 41 (L): H 7.682 7.682 8.240 -0.558 RESID 42 (S): N 116.557 116.557 118.283 -1.726 RESID 42 (S): HA 4.055 4.055 4.437 -0.382 RESID 42 (S): C 176.537 176.537 176.421 0.116 RESID 42 (S): CA 61.552 61.552 60.306 1.246 RESID 42 (S): CB 62.783 62.783 63.784 -1.001 RESID 42 (S): H 8.186 8.186 8.889 -0.703 RESID 43 (G): N 111.517 111.517 110.834 0.683 RESID 43 (G): CA 46.047 46.047 46.998 -0.952 RESID 43 (G): H 8.880 8.880 8.877 0.003 RESID 44 (F): N 122.405 122.405 119.295 3.110 RESID 44 (F): HA 4.357 4.357 4.206 0.151 RESID 44 (F): C 176.851 176.851 177.345 -0.494 RESID 44 (F): CA 59.835 59.835 61.097 -1.262 RESID 44 (F): CB 39.620 39.620 38.644 0.976 RESID 44 (F): H 7.972 7.972 8.088 -0.116 RESID 45 (L): N 119.444 119.444 118.484 0.960 RESID 45 (L): HA 3.929 3.929 4.169 -0.240 RESID 45 (L): CA 56.263 56.263 56.845 -0.582 RESID 45 (L): CB 41.957 41.957 41.350 0.607 RESID 45 (L): H 8.148 8.148 7.702 0.446 RESID 46 (D): N 120.023 120.023 120.236 -0.213 RESID 46 (D): HA 4.376 4.376 4.344 0.032 RESID 46 (D): CA 55.682 55.682 56.509 -0.827 RESID 46 (D): CB 40.788 40.788 40.880 -0.092 RESID 46 (D): H 8.307 8.307 8.525 -0.218 RESID 47 (A): N 121.156 121.156 120.229 0.927 RESID 47 (A): HA 4.156 4.156 4.090 0.066 RESID 47 (A): CA 52.913 52.913 53.797 -0.884 RESID 47 (A): CB 18.654 18.654 18.871 -0.217 RESID 47 (A): H 7.606 7.606 7.549 0.057 RESID 48 (Q): N 116.408 116.408 118.194 -1.786 RESID 48 (Q): HA 4.136 4.136 4.422 -0.286 RESID 48 (Q): C 175.882 175.882 175.856 0.026 RESID 48 (Q): CA 55.362 55.362 54.788 0.574 RESID 48 (Q): CB 28.482 28.482 28.642 -0.160 RESID 48 (Q): H 7.665 7.665 7.522 0.143 RESID 49 (K): HA 4.129 4.129 4.056 0.073 RESID 49 (K): CA 56.706 56.706 57.954 -1.248 RESID 49 (K): CB 32.298 32.298 32.750 -0.452 RESID 50 (D): N 118.824 118.824 120.442 -1.618 RESID 50 (D): HA 4.548 4.548 4.609 -0.061 RESID 50 (D): CA 53.965 53.965 53.765 0.200 RESID 50 (D): CB 42.035 42.035 41.451 0.584 RESID 50 (D): H 7.982 7.982 7.868 0.114 RESID 51 (V): N 121.055 121.055 120.484 0.571 RESID 51 (V): HA 3.951 3.951 3.924 0.027 RESID 51 (V): CA 63.656 63.656 64.771 -1.115 RESID 51 (V): CB 32.000 32.000 31.742 0.258 RESID 51 (V): H 8.231 8.231 8.412 -0.181 RESID 52 (D): N 121.189 121.189 120.724 0.465 RESID 52 (D): HA 4.759 4.759 4.554 0.205 RESID 52 (D): C 176.367 176.367 177.265 -0.898 RESID 52 (D): CA 53.716 53.716 55.643 -1.927 RESID 52 (D): CB 40.399 40.399 39.304 1.095 RESID 52 (D): H 8.410 8.410 8.704 -0.294 RESID 53 (A): N 123.582 123.582 123.611 -0.029 RESID 53 (A): HA 3.932 3.932 4.041 -0.109 RESID 53 (A): C 179.208 179.208 178.754 0.454 RESID 53 (A): CA 55.267 55.267 55.192 0.075 RESID 53 (A): CB 19.157 19.157 18.511 0.646 RESID 53 (A): H 7.755 7.755 7.472 0.283 RESID 54 (V): N 116.235 116.235 118.249 -2.014 RESID 54 (V): HA 3.455 3.455 3.663 -0.208 RESID 54 (V): C 176.432 176.432 176.228 0.204 RESID 54 (V): CA 66.244 66.244 66.430 -0.186 RESID 54 (V): CB 30.764 30.764 31.588 -0.824 RESID 54 (V): H 8.300 8.300 7.522 0.778 RESID 55 (D): N 120.594 120.594 119.168 1.426 RESID 55 (D): HA 4.155 4.155 4.338 -0.183 RESID 55 (D): CA 57.584 57.584 57.741 -0.157 RESID 55 (D): CB 40.830 40.830 39.966 0.864 RESID 55 (D): H 7.684 7.684 7.711 -0.027 RESID 56 (K): N 119.178 119.178 120.123 -0.945 RESID 56 (K): HA 3.928 3.928 4.055 -0.127 RESID 56 (K): C 178.697 178.697 179.250 -0.553 RESID 56 (K): CA 59.503 59.503 59.377 0.126 RESID 56 (K): CB 32.290 32.290 32.584 -0.294 RESID 56 (K): H 7.638 7.638 7.954 -0.316 RESID 57 (V): N 119.870 119.870 119.559 0.311 RESID 57 (V): HA 3.724 3.724 3.647 0.077 RESID 57 (V): C 177.558 177.558 178.152 -0.594 RESID 57 (V): CA 65.926 65.926 66.681 -0.755 RESID 57 (V): CB 31.147 31.147 32.033 -0.886 RESID 57 (V): H 7.928 7.928 8.067 -0.139 RESID 58 (M): N 118.736 118.736 117.177 1.559 RESID 58 (M): HA 3.928 3.928 4.132 -0.204 RESID 58 (M): C 177.021 177.021 178.019 -0.998 RESID 58 (M): CA 58.534 58.534 59.198 -0.664 RESID 58 (M): CB 32.065 32.065 31.908 0.157 RESID 58 (M): H 8.443 8.443 8.331 0.112 RESID 59 (K): N 116.214 116.214 118.505 -2.291 RESID 59 (K): HA 3.968 3.968 4.029 -0.061 RESID 59 (K): C 178.893 178.893 178.713 0.180 RESID 59 (K): CA 58.866 58.866 58.815 0.051 RESID 59 (K): CB 32.065 32.065 31.554 0.511 RESID 59 (K): H 7.629 7.629 7.702 -0.073 RESID 60 (E): N 117.288 117.288 118.206 -0.918 RESID 60 (E): HA 4.035 4.035 4.127 -0.092 RESID 60 (E): C 178.173 178.173 178.388 -0.215 RESID 60 (E): CA 58.229 58.229 58.471 -0.242 RESID 60 (E): CB 29.806 29.806 29.793 0.013 RESID 60 (E): H 7.599 7.599 7.501 0.098 RESID 61 (L): N 116.163 116.163 116.630 -0.467 RESID 61 (L): HA 4.370 4.370 4.161 0.209 RESID 61 (L): C 178.893 178.893 177.607 1.286 RESID 61 (L): CA 55.239 55.239 56.348 -1.109 RESID 61 (L): CB 43.941 43.941 42.362 1.579 RESID 61 (L): H 8.060 8.060 7.337 0.723 RESID 62 (D): N 116.934 116.934 117.938 -1.004 RESID 62 (D): HA 4.666 4.666 5.015 -0.349 RESID 62 (D): CA 53.245 53.245 53.571 -0.326 RESID 62 (D): CB 39.009 39.009 40.857 -1.848 RESID 62 (D): H 8.012 8.012 8.021 -0.009 RESID 63 (E): N 129.388 129.388 126.828 2.560 RESID 63 (E): HA 4.022 4.022 4.040 -0.018 RESID 63 (E): C 177.519 177.519 177.903 -0.384 RESID 63 (E): CA 58.672 58.672 58.708 -0.036 RESID 63 (E): CB 30.507 30.507 29.988 0.518 RESID 63 (E): H 8.356 8.356 8.221 0.135 RESID 64 (N): N 112.751 112.751 116.966 -4.215 RESID 64 (N): HA 4.733 4.733 4.546 0.187 RESID 64 (N): C 176.498 176.498 175.739 0.759 RESID 64 (N): CA 51.889 51.889 54.223 -2.334 RESID 64 (N): CB 37.172 37.172 38.818 -1.646 RESID 64 (N): H 7.997 7.997 8.086 -0.089 RESID 65 (G): N 109.265 109.265 106.308 2.957 RESID 65 (G): CA 47.403 47.403 45.353 2.050 RESID 65 (G): H 7.552 7.552 8.032 -0.480 RESID 66 (D): N 119.331 119.331 119.375 -0.044 RESID 66 (D): HA 4.532 4.532 4.609 -0.077 RESID 66 (D): CA 53.190 53.190 52.624 0.565 RESID 66 (D): CB 40.243 40.243 40.433 -0.190 RESID 66 (D): H 8.124 8.124 7.829 0.295 RESID 67 (G): N 113.348 113.348 108.527 4.821 RESID 67 (G): CA 45.604 45.604 45.894 -0.290 RESID 67 (G): H 10.285 10.285 8.838 1.447 RESID 68 (E): N 117.060 117.060 120.531 -3.471 RESID 68 (E): HA 4.801 4.801 4.587 0.214 RESID 68 (E): C 175.176 175.176 175.557 -0.381 RESID 68 (E): CA 54.510 54.510 55.021 -0.511 RESID 68 (E): CB 36.223 36.223 32.221 4.002 RESID 68 (E): H 7.732 7.732 8.821 -1.089 RESID 69 (V): N 125.264 125.264 124.937 0.327 RESID 69 (V): HA 5.240 5.240 4.726 0.514 RESID 69 (V): C 175.961 175.961 175.026 0.935 RESID 69 (V): CA 61.144 61.144 60.355 0.789 RESID 69 (V): CB 33.685 33.685 33.011 0.674 RESID 69 (V): H 9.392 9.392 8.694 0.698 RESID 70 (D): N 129.378 129.378 126.118 3.260 RESID 70 (D): HA 5.161 5.161 5.046 0.115 RESID 70 (D): C 175.032 175.032 176.979 -1.947 RESID 70 (D): CA 52.415 52.415 52.153 0.262 RESID 70 (D): CB 41.839 41.839 43.732 -1.893 RESID 70 (D): H 9.112 9.112 8.078 1.034 RESID 71 (F): N 118.452 118.452 123.523 -5.071 RESID 71 (F): HA 2.913 2.913 3.051 -0.138 RESID 71 (F): C 176.576 176.576 176.795 -0.219 RESID 71 (F): CA 63.434 63.434 60.771 2.663 RESID 71 (F): CB 39.231 39.231 38.836 0.395 RESID 71 (F): H 8.948 8.948 8.641 0.307 RESID 72 (Q): N 116.934 116.934 117.775 -0.841 RESID 72 (Q): HA 3.688 3.688 3.831 -0.143 RESID 72 (Q): C 178.056 178.056 178.258 -0.202 RESID 72 (Q): CA 59.593 59.593 59.786 -0.193 RESID 72 (Q): CB 28.164 28.164 27.883 0.281 RESID 72 (Q): H 8.012 8.012 8.724 -0.712 RESID 73 (E): N 120.208 120.208 120.423 -0.215 RESID 73 (E): HA 4.066 4.066 4.057 0.009 RESID 73 (E): CA 58.506 58.506 59.595 -1.089 RESID 73 (E): CB 30.117 30.117 29.410 0.707 RESID 73 (E): H 8.308 8.308 7.675 0.633 RESID 74 (Y): N 121.623 121.623 121.559 0.064 RESID 74 (Y): HA 4.089 4.089 4.186 -0.097 RESID 74 (Y): C 176.485 176.485 177.539 -1.054 RESID 74 (Y): CA 59.475 59.475 61.759 -2.284 RESID 74 (Y): CB 38.006 38.006 38.738 -0.732 RESID 74 (Y): H 8.339 8.339 8.580 -0.241 RESID 75 (V): N 120.827 120.827 119.417 1.410 RESID 75 (V): HA 2.874 2.874 3.596 -0.722 RESID 75 (V): C 176.563 176.563 177.614 -1.051 RESID 75 (V): CA 66.354 66.354 67.119 -0.765 RESID 75 (V): CB 30.651 30.651 31.971 -1.320 RESID 75 (V): H 8.088 8.088 8.374 -0.286 RESID 76 (V): N 120.216 120.216 118.190 2.026 RESID 76 (V): HA 3.415 3.415 3.674 -0.259 RESID 76 (V): C 178.645 178.645 177.306 1.339 RESID 76 (V): CA 66.858 66.858 66.291 0.567 RESID 76 (V): CB 31.300 31.300 31.229 0.071 RESID 76 (V): H 7.132 7.132 7.975 -0.843 RESID 77 (L): N 120.900 120.900 121.628 -0.728 RESID 77 (L): HA 4.028 4.028 3.921 0.107 RESID 77 (L): C 177.362 177.362 178.332 -0.970 RESID 77 (L): CA 57.675 57.675 58.277 -0.602 RESID 77 (L): CB 40.555 40.555 41.581 -1.026 RESID 77 (L): H 6.860 6.860 7.903 -1.043 RESID 78 (V): N 116.991 116.991 115.428 1.563 RESID 78 (V): HA 3.123 3.123 3.445 -0.322 RESID 78 (V): C 179.142 179.142 177.678 1.464 RESID 78 (V): CA 66.828 66.828 66.034 0.795 RESID 78 (V): CB 31.301 31.301 31.138 0.163 RESID 78 (V): H 7.519 7.519 7.935 -0.416 RESID 79 (A): N 124.679 124.679 122.903 1.776 RESID 79 (A): HA 3.687 3.687 4.020 -0.333 RESID 79 (A): C 178.213 178.213 179.044 -0.831 RESID 79 (A): CA 56.008 56.008 54.863 1.145 RESID 79 (A): CB 17.817 17.817 18.348 -0.531 RESID 79 (A): H 8.964 8.964 8.192 0.772 RESID 80 (A): N 120.376 120.376 121.481 -1.105 RESID 80 (A): HA 4.034 4.034 4.068 -0.034 RESID 80 (A): C 181.852 181.852 179.657 2.195 RESID 80 (A): CA 55.283 55.283 55.006 0.277 RESID 80 (A): CB 17.800 17.800 18.344 -0.544 RESID 80 (A): H 7.794 7.794 8.381 -0.587 RESID 81 (L): N 119.275 119.275 118.455 0.820 RESID 81 (L): HA 4.040 4.040 4.070 -0.030 RESID 81 (L): C 179.168 179.168 179.343 -0.175 RESID 81 (L): CA 57.345 57.345 58.144 -0.799 RESID 81 (L): CB 41.645 41.645 41.127 0.519 RESID 81 (L): H 8.494 8.494 8.280 0.214 RESID 82 (T): N 119.781 119.781 116.740 3.041 RESID 82 (T): HA 3.800 3.800 3.916 -0.116 RESID 82 (T): CA 68.473 68.473 67.255 1.218 RESID 82 (T): CB 67.796 67.796 68.665 -0.869 RESID 82 (T): H 8.418 8.418 7.897 0.521 RESID 83 (V): N 122.419 122.419 121.904 0.515 RESID 83 (V): HA 3.702 3.702 3.766 -0.064 RESID 83 (V): C 177.781 177.781 177.316 0.465 RESID 83 (V): CA 67.311 67.311 65.340 1.971 RESID 83 (V): CB 31.675 31.675 31.166 0.509 RESID 83 (V): H 8.164 8.164 8.155 0.009 RESID 84 (A): N 121.470 121.470 122.182 -0.712 RESID 84 (A): HA 4.148 4.148 3.956 0.192 RESID 84 (A): C 180.032 180.032 179.401 0.631 RESID 84 (A): CA 55.105 55.105 55.167 -0.062 RESID 84 (A): CB 17.798 17.798 17.914 -0.116 RESID 84 (A): H 7.877 7.877 8.340 -0.463 RESID 85 (C): N 117.473 117.473 118.972 -1.499 RESID 85 (C): HA 4.424 4.424 4.514 -0.090 RESID 85 (C): C 176.092 176.092 176.940 -0.848 RESID 85 (C): CA 57.980 57.980 63.337 -5.357 RESID 85 (C): CB 40.555 40.555 26.063 14.492 RESID 85 (C): H 8.370 8.370 8.506 -0.136 RESID 86 (N): N 119.886 119.886 118.670 1.216 RESID 86 (N): HA 4.236 4.236 4.482 -0.246 RESID 86 (N): CA 57.260 57.260 56.800 0.460 RESID 86 (N): CB 39.678 39.678 38.501 1.177 RESID 87 (N): N 117.136 117.136 118.955 -1.819 RESID 87 (N): HA 4.400 4.400 4.413 -0.013 RESID 87 (N): CA 55.032 55.032 56.133 -1.101 RESID 87 (N): CB 37.829 37.829 38.398 -0.569 RESID 87 (N): H 8.136 8.136 8.262 -0.126 RESID 88 (F): N 119.001 119.001 119.543 -0.542 RESID 88 (F): HA 4.290 4.290 4.454 -0.164 RESID 88 (F): CA 59.697 59.697 61.174 -1.477 RESID 88 (F): CB 39.206 39.206 38.877 0.329 RESID 88 (F): H 7.865 7.865 8.201 -0.336 RESID 89 (F): N 118.050 118.050 119.845 -1.795 RESID 89 (F): HA 4.210 4.210 4.214 -0.004 RESID 89 (F): CA 59.500 59.500 61.362 -1.862 RESID 89 (F): CB 39.487 39.487 39.628 -0.141 RESID 89 (F): H 7.924 7.924 8.219 -0.295 RESID 90 (W): N 119.104 119.104 119.709 -0.605 RESID 90 (W): HA 4.476 4.476 4.505 -0.029 RESID 90 (W): CA 57.688 57.688 60.103 -2.415 RESID 90 (W): CB 29.494 29.494 30.462 -0.968 RESID 90 (W): H 7.848 7.848 8.359 -0.511 RESID 91 (E): N 120.457 120.457 117.085 3.372 RESID 91 (E): HA 4.129 4.129 4.557 -0.428 RESID 91 (E): CA 57.039 57.039 55.790 1.249 RESID 91 (E): CB 30.033 30.033 31.538 -1.505 RESID 91 (E): H 7.816 7.816 8.140 -0.324 RESID 92 (N): N 125.418 125.418 120.529 4.889 RESID 92 (N): HA 4.410 4.410 4.930 -0.520 RESID 92 (N): CA 54.731 54.731 52.526 2.205 RESID 92 (N): CB 41.074 41.074 39.446 1.629 RESID 92 (N): H 7.846 7.846 8.524 -0.678 N HA C CA CB H RESID 3 (E): 2.646 0.050 0.641 1.353 -0.063 0.836 RESID 4 (L): -0.165 -0.036 ----- 0.181 1.192 0.916 RESID 5 (E): 0.276 -0.062 0.059 0.319 0.157 -0.312 RESID 6 (T): 0.062 -0.034 ----- 0.116 -0.003 0.304 RESID 7 (A): 1.646 0.062 ----- 0.630 -0.319 0.002 RESID 8 (M): -1.006 -0.165 -0.935 1.047 1.557 0.006 RESID 9 (E): -1.104 -0.112 -0.276 0.061 -0.146 -0.288 RESID 10 (T): 0.678 -0.024 ----- 0.495 -0.560 0.211 RESID 11 (L): -2.040 -0.173 1.663 0.911 0.262 -0.223 RESID 12 (I): -0.832 0.153 ----- -0.077 1.745 -0.760 RESID 13 (N): 2.888 -0.004 0.646 0.179 -0.239 0.603 RESID 14 (V): 2.684 -0.015 -0.208 0.075 0.071 0.736 RESID 15 (F): -3.980 -0.139 0.707 0.765 0.573 -1.386 RESID 16 (H): -4.587 0.951 ----- -0.600 -0.677 -0.821 RESID 17 (A): 1.418 0.242 -0.789 -0.772 -0.308 0.123 RESID 18 (H): -2.655 0.200 -1.996 -1.943 2.669 -1.207 RESID 19 (S): -0.762 -0.508 ----- 0.677 -1.000 0.495 RESID 20 (G): 2.918 ----- ----- -0.268 ----- 0.275 RESID 21 (K): 1.848 0.015 0.112 1.180 0.054 -0.235 RESID 22 (E): -1.401 0.232 -0.045 -0.730 0.379 1.650 RESID 23 (G): ----- ----- ----- 0.905 ----- ----- RESID 25 (K): ----- 0.403 ----- -1.222 -1.289 ----- RESID 26 (Y): 5.493 -0.090 -1.598 -1.965 0.196 1.358 RESID 27 (K): -5.091 0.186 0.622 -0.000 1.958 -0.868 RESID 28 (L): -0.247 0.169 ----- -0.461 -3.015 0.499 RESID 29 (S): 1.686 -0.187 -0.861 0.389 0.479 1.732 RESID 30 (K): -6.227 -0.085 -0.512 0.551 -0.482 -0.265 RESID 31 (K): 0.602 -0.177 ----- 0.102 1.361 -0.118 RESID 32 (E): -0.194 -0.264 ----- -0.425 1.085 -0.508 RESID 33 (L): 1.454 -0.153 -1.131 -0.773 0.376 0.323 RESID 34 (K): -0.152 -0.272 ----- 1.214 0.091 -0.185 RESID 35 (E): -2.103 -0.140 -0.139 0.507 -0.895 -0.083 RESID 36 (L): 2.368 -0.439 ----- 2.492 0.292 0.183 RESID 37 (L): 1.004 -0.241 ----- 0.305 0.919 0.351 RESID 38 (Q): -2.673 -0.300 -1.006 -0.059 0.059 0.720 RESID 39 (T): 0.359 0.090 0.167 0.085 0.551 -0.158 RESID 40 (E): -2.630 0.268 1.153 -0.592 0.676 0.335 RESID 41 (L): -0.174 0.360 ----- -1.591 0.388 -0.558 RESID 42 (S): -1.726 -0.382 0.116 1.246 -1.001 -0.703 RESID 43 (G): 0.683 ----- ----- -0.952 ----- 0.003 RESID 44 (F): 3.110 0.151 -0.494 -1.262 0.976 -0.116 RESID 45 (L): 0.960 -0.240 ----- -0.582 0.607 0.446 RESID 46 (D): -0.213 0.032 ----- -0.827 -0.092 -0.218 RESID 47 (A): 0.927 0.066 ----- -0.884 -0.217 0.057 RESID 48 (Q): -1.786 -0.286 0.026 0.574 -0.160 0.143 RESID 49 (K): ----- 0.073 ----- -1.248 -0.452 ----- RESID 50 (D): -1.618 -0.061 ----- 0.200 0.584 0.114 RESID 51 (V): 0.571 0.027 ----- -1.115 0.258 -0.181 RESID 52 (D): 0.465 0.205 -0.898 -1.927 1.095 -0.294 RESID 53 (A): -0.029 -0.109 0.454 0.075 0.646 0.283 RESID 54 (V): -2.014 -0.208 0.204 -0.186 -0.824 0.778 RESID 55 (D): 1.426 -0.183 ----- -0.157 0.864 -0.027 RESID 56 (K): -0.945 -0.127 -0.553 0.126 -0.294 -0.316 RESID 57 (V): 0.311 0.077 -0.594 -0.755 -0.886 -0.139 RESID 58 (M): 1.559 -0.204 -0.998 -0.664 0.157 0.112 RESID 59 (K): -2.291 -0.061 0.180 0.051 0.511 -0.073 RESID 60 (E): -0.918 -0.092 -0.215 -0.242 0.013 0.098 RESID 61 (L): -0.467 0.209 1.286 -1.109 1.579 0.723 RESID 62 (D): -1.004 -0.349 ----- -0.326 -1.848 -0.009 RESID 63 (E): 2.560 -0.018 -0.384 -0.036 0.518 0.135 RESID 64 (N): -4.215 0.187 0.759 -2.334 -1.646 -0.089 RESID 65 (G): 2.957 ----- ----- 2.050 ----- -0.480 RESID 66 (D): -0.044 -0.077 ----- 0.565 -0.190 0.295 RESID 67 (G): 4.821 ----- ----- -0.290 ----- 1.447 RESID 68 (E): -3.471 0.214 -0.381 -0.511 4.002 -1.089 RESID 69 (V): 0.327 0.514 0.935 0.789 0.674 0.698 RESID 70 (D): 3.260 0.115 -1.947 0.262 -1.893 1.034 RESID 71 (F): -5.071 -0.138 -0.219 2.663 0.395 0.307 RESID 72 (Q): -0.841 -0.143 -0.202 -0.193 0.281 -0.712 RESID 73 (E): -0.215 0.009 ----- -1.089 0.707 0.633 RESID 74 (Y): 0.064 -0.097 -1.054 -2.284 -0.732 -0.241 RESID 75 (V): 1.410 -0.722 -1.051 -0.765 -1.320 -0.286 RESID 76 (V): 2.026 -0.259 1.339 0.567 0.071 -0.843 RESID 77 (L): -0.728 0.107 -0.970 -0.602 -1.026 -1.043 RESID 78 (V): 1.563 -0.322 1.464 0.795 0.163 -0.416 RESID 79 (A): 1.776 -0.333 -0.831 1.145 -0.531 0.772 RESID 80 (A): -1.105 -0.034 2.195 0.277 -0.544 -0.587 RESID 81 (L): 0.820 -0.030 -0.175 -0.799 0.519 0.214 RESID 82 (T): 3.041 -0.116 ----- 1.218 -0.869 0.521 RESID 83 (V): 0.515 -0.064 0.465 1.971 0.509 0.009 RESID 84 (A): -0.712 0.192 0.631 -0.062 -0.116 -0.463 RESID 85 (C): -1.499 -0.090 -0.848 -5.357 14.492 -0.136 RESID 86 (N): 1.216 -0.246 ----- 0.460 1.177 ----- RESID 87 (N): -1.819 -0.013 ----- -1.101 -0.569 -0.126 RESID 88 (F): -0.542 -0.164 ----- -1.477 0.329 -0.336 RESID 89 (F): -1.795 -0.004 ----- -1.862 -0.141 -0.295 RESID 90 (W): -0.605 -0.029 ----- -2.415 -0.968 -0.511 RESID 91 (E): 3.372 -0.428 ----- 1.249 -1.505 -0.324 RESID 92 (N): 4.889 -0.520 ----- 2.205 1.629 -0.678 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 86 Average Difference: -0.011 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 95 Average Difference: 0.008 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 51 Average Difference: 0.108 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 90 Average Difference: 0.147 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 85 Average Difference: -0.290 +/- 1.867 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 85 Average Difference: -0.021 +/- 0.608 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.344 0.413 RESID 2 (S): CA 57.482 57.482 59.215 -1.733 RESID 2 (S): CB 64.893 64.893 63.641 1.252 RESID 3 (E): N 123.948 123.948 123.273 0.675 RESID 3 (E): HA 4.125 4.125 4.062 0.063 RESID 3 (E): C 179.443 179.443 178.370 1.073 RESID 3 (E): CA 60.300 60.300 59.111 1.189 RESID 3 (E): CB 29.572 29.572 29.266 0.306 RESID 3 (E): H 9.442 9.442 8.673 0.769 RESID 4 (L): N 120.236 120.236 120.429 -0.193 RESID 4 (L): HA 4.075 4.075 3.989 0.086 RESID 4 (L): CA 58.091 58.091 57.958 0.133 RESID 4 (L): CB 42.502 42.502 41.990 0.512 RESID 4 (L): H 8.907 8.907 7.506 1.401 RESID 5 (E): N 119.034 119.034 118.458 0.576 RESID 5 (E): HA 3.968 3.968 4.074 -0.106 RESID 5 (E): C 179.234 179.234 179.073 0.161 RESID 5 (E): CA 60.140 60.140 59.333 0.807 RESID 5 (E): CB 29.416 29.416 29.022 0.394 RESID 5 (E): H 8.296 8.296 8.437 -0.141 RESID 6 (T): N 116.586 116.586 117.487 -0.901 RESID 6 (T): HA 4.008 4.008 4.040 -0.032 RESID 6 (T): CA 66.397 66.397 66.652 -0.255 RESID 6 (T): CB 68.595 68.595 68.641 -0.046 RESID 6 (T): H 8.282 8.282 8.406 -0.124 RESID 7 (A): N 126.275 126.275 124.756 1.519 RESID 7 (A): HA 4.183 4.183 4.107 0.076 RESID 7 (A): CA 55.613 55.613 55.085 0.528 RESID 7 (A): CB 17.940 17.940 18.278 -0.338 RESID 7 (A): H 8.141 8.141 8.150 -0.009 RESID 8 (M): N 117.071 117.071 118.124 -1.053 RESID 8 (M): HA 3.834 3.834 3.997 -0.163 RESID 8 (M): C 177.846 177.846 178.861 -1.015 RESID 8 (M): CA 60.757 60.757 59.680 1.077 RESID 8 (M): CB 34.012 34.012 32.520 1.492 RESID 8 (M): H 8.269 8.269 8.232 0.037 RESID 9 (E): N 117.667 117.667 118.784 -1.117 RESID 9 (E): HA 3.928 3.928 4.056 -0.128 RESID 9 (E): C 178.933 178.933 179.187 -0.254 RESID 9 (E): CA 59.863 59.863 59.839 0.024 RESID 9 (E): CB 29.261 29.261 29.483 -0.222 RESID 9 (E): H 8.105 8.105 8.686 -0.581 RESID 10 (T): N 118.326 118.326 117.679 0.647 RESID 10 (T): HA 4.075 4.075 4.105 -0.030 RESID 10 (T): CA 67.311 67.311 66.720 0.591 RESID 10 (T): CB 67.934 67.934 68.443 -0.509 RESID 10 (T): H 8.407 8.407 8.177 0.230 RESID 11 (L): N 119.765 119.765 121.876 -2.111 RESID 11 (L): HA 3.928 3.928 4.097 -0.169 RESID 11 (L): C 180.896 180.896 179.242 1.654 RESID 11 (L): CA 59.281 59.281 58.421 0.860 RESID 11 (L): CB 41.600 41.600 41.321 0.279 RESID 11 (L): H 8.131 8.131 8.260 -0.129 RESID 12 (I): N 119.540 119.540 120.345 -0.805 RESID 12 (I): HA 3.955 3.955 3.844 0.112 RESID 12 (I): CA 65.732 65.732 65.825 -0.093 RESID 12 (I): CB 39.386 39.386 37.671 1.715 RESID 12 (I): H 7.715 7.715 8.473 -0.758 RESID 13 (N): N 121.587 121.587 118.273 3.314 RESID 13 (N): HA 4.531 4.531 4.527 0.004 RESID 13 (N): C 178.867 178.867 178.212 0.655 RESID 13 (N): CA 56.429 56.429 56.210 0.219 RESID 13 (N): CB 38.062 38.062 38.258 -0.196 RESID 13 (N): H 9.040 9.040 8.427 0.613 RESID 14 (V): N 120.603 120.603 117.534 3.069 RESID 14 (V): HA 3.807 3.807 3.814 -0.007 RESID 14 (V): C 177.113 177.113 177.298 -0.185 RESID 14 (V): CA 66.508 66.508 66.255 0.253 RESID 14 (V): CB 31.597 31.597 31.577 0.020 RESID 14 (V): H 8.954 8.954 8.290 0.664 RESID 15 (F): N 117.585 117.585 122.391 -4.806 RESID 15 (F): HA 3.459 3.459 3.580 -0.121 RESID 15 (F): C 177.257 177.257 176.733 0.524 RESID 15 (F): CA 62.576 62.576 61.839 0.737 RESID 15 (F): CB 39.052 39.052 38.540 0.512 RESID 15 (F): H 6.956 6.956 8.469 -1.513 RESID 16 (H): N 115.204 115.204 118.908 -3.704 RESID 16 (H): HA 4.839 4.839 3.783 1.056 RESID 16 (H): CA 58.478 58.478 59.462 -0.983 RESID 16 (H): CB 28.920 28.920 29.548 -0.628 RESID 16 (H): H 7.736 7.736 8.479 -0.743 RESID 17 (A): N 123.201 123.201 121.798 1.403 RESID 17 (A): HA 4.036 4.036 3.810 0.226 RESID 17 (A): C 178.867 178.867 179.993 -1.126 RESID 17 (A): CA 54.145 54.145 54.898 -0.753 RESID 17 (A): CB 17.661 17.661 17.930 -0.269 RESID 17 (A): H 8.066 8.066 7.957 0.109 RESID 18 (H): N 113.974 113.974 117.055 -3.081 RESID 18 (H): HA 4.372 4.372 4.216 0.156 RESID 18 (H): C 175.568 175.568 177.437 -1.869 RESID 18 (H): CA 57.413 57.413 59.262 -1.849 RESID 18 (H): CB 32.753 32.753 30.058 2.695 RESID 18 (H): H 7.047 7.047 8.197 -1.150 RESID 19 (S): N 113.745 113.745 115.307 -1.562 RESID 19 (S): HA 3.658 3.658 3.865 -0.207 RESID 19 (S): CA 61.247 61.247 61.028 0.219 RESID 19 (S): CB 61.323 61.323 62.252 -0.929 RESID 19 (S): H 8.470 8.470 8.179 0.291 RESID 20 (G): N 111.711 111.711 108.155 3.556 RESID 20 (G): CA 45.382 45.382 45.654 -0.272 RESID 20 (G): H 7.739 7.739 7.427 0.312 RESID 21 (K): N 122.328 122.328 120.245 2.083 RESID 21 (K): HA 3.914 3.914 3.898 0.016 RESID 21 (K): C 177.192 177.192 176.998 0.194 RESID 21 (K): CA 59.337 59.337 58.163 1.175 RESID 21 (K): CB 32.688 32.688 32.641 0.047 RESID 21 (K): H 7.200 7.200 7.420 -0.220 RESID 22 (E): N 115.975 115.975 118.105 -2.130 RESID 22 (E): HA 4.657 4.657 4.369 0.288 RESID 22 (E): C 175.882 175.882 175.683 0.199 RESID 22 (E): CA 54.104 54.104 55.215 -1.111 RESID 22 (E): CB 33.003 33.003 31.907 1.096 RESID 22 (E): H 9.369 9.369 7.688 1.681 RESID 23 (G): CA 45.836 45.836 45.296 0.540 RESID 25 (K): HA 4.276 4.276 4.309 -0.033 RESID 25 (K): CA 57.980 57.980 56.035 1.945 RESID 25 (K): CB 31.208 31.208 33.551 -2.343 RESID 26 (Y): N 119.825 119.825 114.356 5.469 RESID 26 (Y): HA 4.705 4.705 4.352 0.353 RESID 26 (Y): C 173.696 173.696 174.443 -0.747 RESID 26 (Y): CA 56.180 56.180 59.520 -3.341 RESID 26 (Y): CB 38.049 38.049 36.851 1.198 RESID 26 (Y): H 9.414 9.414 8.031 1.383 RESID 27 (K): N 114.922 114.922 118.420 -3.498 RESID 27 (K): HA 5.120 5.120 4.864 0.256 RESID 27 (K): C 174.678 174.678 174.178 0.500 RESID 27 (K): CA 54.990 54.990 54.975 0.015 RESID 27 (K): CB 38.841 38.841 36.314 2.527 RESID 27 (K): H 7.107 7.107 7.720 -0.613 RESID 28 (L): N 125.976 125.976 128.183 -2.207 RESID 28 (L): HA 5.184 5.184 4.942 0.242 RESID 28 (L): CA 52.775 52.775 52.695 0.080 RESID 28 (L): CB 43.037 43.037 46.004 -2.967 RESID 28 (L): H 9.757 9.757 9.119 0.638 RESID 29 (S): N 121.025 121.025 121.070 -0.045 RESID 29 (S): HA 4.558 4.558 4.826 -0.268 RESID 29 (S): C 174.338 174.338 175.364 -1.026 RESID 29 (S): CA 56.208 56.208 56.828 -0.619 RESID 29 (S): CB 65.480 65.480 66.028 -0.548 RESID 29 (S): H 9.908 9.908 8.219 1.689 RESID 30 (K): N 120.385 120.385 123.109 -2.724 RESID 30 (K): HA 3.847 3.847 3.890 -0.043 RESID 30 (K): C 177.859 177.859 178.584 -0.725 RESID 30 (K): CA 61.302 61.302 61.015 0.287 RESID 30 (K): CB 32.011 32.011 32.461 -0.450 RESID 30 (K): H 8.845 8.845 9.160 -0.315 RESID 31 (K): N 118.358 118.358 116.653 1.705 RESID 31 (K): HA 3.901 3.901 4.061 -0.160 RESID 31 (K): CA 59.613 59.613 59.094 0.519 RESID 31 (K): CB 32.999 32.999 31.860 1.139 RESID 31 (K): H 7.924 7.924 8.320 -0.396 RESID 32 (E): N 119.355 119.355 120.488 -1.133 RESID 32 (E): HA 3.901 3.901 4.371 -0.470 RESID 32 (E): CA 58.838 58.838 58.917 -0.079 RESID 32 (E): CB 30.663 30.663 29.850 0.813 RESID 32 (E): H 7.502 7.502 7.469 0.033 RESID 33 (L): N 119.533 119.533 117.681 1.852 RESID 33 (L): HA 3.908 3.908 4.100 -0.192 RESID 33 (L): C 177.571 177.571 178.703 -1.132 RESID 33 (L): CA 57.775 57.775 58.366 -0.591 RESID 33 (L): CB 41.489 41.489 41.067 0.422 RESID 33 (L): H 9.076 9.076 8.698 0.378 RESID 34 (K): N 119.251 119.251 119.026 0.225 RESID 34 (K): HA 3.646 3.646 3.926 -0.280 RESID 34 (K): CA 60.583 60.583 59.404 1.179 RESID 34 (K): CB 32.065 32.065 31.826 0.239 RESID 34 (K): H 8.262 8.262 8.255 0.007 RESID 35 (E): N 117.642 117.642 119.149 -1.507 RESID 35 (E): HA 3.995 3.995 4.146 -0.151 RESID 35 (E): C 178.776 178.776 178.866 -0.090 RESID 35 (E): CA 59.586 59.586 58.820 0.766 RESID 35 (E): CB 28.949 28.949 29.620 -0.671 RESID 35 (E): H 7.742 7.742 7.836 -0.094 RESID 36 (L): N 124.753 124.753 122.597 2.156 RESID 36 (L): HA 2.696 2.696 2.860 -0.164 RESID 36 (L): CA 59.697 59.697 57.173 2.524 RESID 36 (L): CB 41.968 41.968 41.759 0.209 RESID 36 (L): H 8.304 8.304 8.201 0.103 RESID 37 (L): N 119.058 119.058 117.890 1.168 RESID 37 (L): HA 3.727 3.727 3.986 -0.259 RESID 37 (L): CA 58.312 58.312 58.099 0.213 RESID 37 (L): CB 41.800 41.800 40.822 0.978 RESID 37 (L): H 8.684 8.684 8.507 0.177 RESID 38 (Q): N 114.728 114.728 116.827 -2.099 RESID 38 (Q): HA 3.941 3.941 4.276 -0.335 RESID 38 (Q): C 177.584 177.584 178.228 -0.644 RESID 38 (Q): CA 58.478 58.478 58.657 -0.179 RESID 38 (Q): CB 29.027 29.027 28.937 0.090 RESID 38 (Q): H 8.510 8.510 7.629 0.881 RESID 39 (T): N 110.419 110.419 110.371 0.048 RESID 39 (T): HA 4.238 4.238 4.163 0.075 RESID 39 (T): C 176.341 176.341 176.123 0.218 RESID 39 (T): CA 64.874 64.874 65.056 -0.182 RESID 39 (T): CB 69.919 69.919 69.077 0.842 RESID 39 (T): H 7.863 7.863 7.990 -0.127 RESID 40 (E): N 117.514 117.514 120.769 -3.255 RESID 40 (E): HA 4.753 4.753 4.416 0.337 RESID 40 (E): C 177.807 177.807 176.843 0.964 RESID 40 (E): CA 56.482 56.482 57.512 -1.030 RESID 40 (E): CB 31.789 31.789 30.915 0.874 RESID 40 (E): H 8.468 8.468 8.129 0.339 RESID 41 (L): N 121.141 121.141 120.875 0.266 RESID 41 (L): HA 5.013 5.013 4.685 0.328 RESID 41 (L): CA 52.830 52.830 54.225 -1.395 RESID 41 (L): CB 43.623 43.623 43.572 0.051 RESID 41 (L): H 7.682 7.682 8.438 -0.756 RESID 42 (S): N 116.557 116.557 118.064 -1.507 RESID 42 (S): HA 4.055 4.055 4.510 -0.455 RESID 42 (S): C 176.537 176.537 176.516 0.021 RESID 42 (S): CA 61.552 61.552 60.464 1.088 RESID 42 (S): CB 62.783 62.783 64.550 -1.767 RESID 42 (S): H 8.186 8.186 8.837 -0.651 RESID 43 (G): N 111.517 111.517 111.086 0.431 RESID 43 (G): CA 46.047 46.047 46.842 -0.795 RESID 43 (G): H 8.880 8.880 8.821 0.059 RESID 44 (F): N 122.405 122.405 119.239 3.166 RESID 44 (F): HA 4.357 4.357 4.204 0.153 RESID 44 (F): C 176.851 176.851 177.267 -0.416 RESID 44 (F): CA 59.835 59.835 61.147 -1.312 RESID 44 (F): CB 39.620 39.620 38.582 1.038 RESID 44 (F): H 7.972 7.972 8.093 -0.121 RESID 45 (L): N 119.444 119.444 118.047 1.397 RESID 45 (L): HA 3.929 3.929 4.210 -0.281 RESID 45 (L): CA 56.263 56.263 56.672 -0.409 RESID 45 (L): CB 41.957 41.957 41.420 0.537 RESID 45 (L): H 8.148 8.148 7.761 0.387 RESID 46 (D): N 120.023 120.023 120.379 -0.356 RESID 46 (D): HA 4.376 4.376 4.344 0.032 RESID 46 (D): CA 55.682 55.682 56.478 -0.796 RESID 46 (D): CB 40.788 40.788 40.883 -0.095 RESID 46 (D): H 8.307 8.307 8.374 -0.067 RESID 47 (A): N 121.156 121.156 120.258 0.898 RESID 47 (A): HA 4.156 4.156 4.081 0.075 RESID 47 (A): CA 52.913 52.913 53.784 -0.871 RESID 47 (A): CB 18.654 18.654 18.855 -0.201 RESID 47 (A): H 7.606 7.606 7.579 0.027 RESID 48 (Q): N 116.408 116.408 117.919 -1.511 RESID 48 (Q): HA 4.136 4.136 4.372 -0.236 RESID 48 (Q): C 175.882 175.882 176.248 -0.366 RESID 48 (Q): CA 55.362 55.362 54.830 0.532 RESID 48 (Q): CB 28.482 28.482 28.538 -0.056 RESID 48 (Q): H 7.665 7.665 7.539 0.126 RESID 49 (K): HA 4.129 4.129 4.079 0.050 RESID 49 (K): CA 56.706 56.706 57.724 -1.018 RESID 49 (K): CB 32.298 32.298 32.674 -0.376 RESID 50 (D): N 118.824 118.824 119.032 -0.208 RESID 50 (D): HA 4.548 4.548 4.666 -0.118 RESID 50 (D): CA 53.965 53.965 54.428 -0.463 RESID 50 (D): CB 42.035 42.035 41.537 0.498 RESID 50 (D): H 7.982 7.982 7.943 0.039 RESID 51 (V): N 121.055 121.055 120.040 1.015 RESID 51 (V): HA 3.951 3.951 3.912 0.039 RESID 51 (V): CA 63.656 63.656 64.768 -1.112 RESID 51 (V): CB 32.000 32.000 32.195 -0.195 RESID 51 (V): H 8.231 8.231 8.303 -0.072 RESID 52 (D): N 121.189 121.189 120.058 1.131 RESID 52 (D): HA 4.759 4.759 4.640 0.119 RESID 52 (D): C 176.367 176.367 177.209 -0.842 RESID 52 (D): CA 53.716 53.716 55.143 -1.427 RESID 52 (D): CB 40.399 40.399 39.305 1.094 RESID 52 (D): H 8.410 8.410 8.712 -0.302 RESID 53 (A): N 123.582 123.582 123.382 0.200 RESID 53 (A): HA 3.932 3.932 4.053 -0.121 RESID 53 (A): C 179.208 179.208 178.748 0.460 RESID 53 (A): CA 55.267 55.267 55.174 0.093 RESID 53 (A): CB 19.157 19.157 18.564 0.593 RESID 53 (A): H 7.755 7.755 7.402 0.353 RESID 54 (V): N 116.235 116.235 118.686 -2.451 RESID 54 (V): HA 3.455 3.455 3.662 -0.207 RESID 54 (V): C 176.432 176.432 176.658 -0.226 RESID 54 (V): CA 66.244 66.244 66.463 -0.218 RESID 54 (V): CB 30.764 30.764 31.833 -1.069 RESID 54 (V): H 8.300 8.300 7.634 0.666 RESID 55 (D): N 120.594 120.594 118.569 2.025 RESID 55 (D): HA 4.155 4.155 4.323 -0.168 RESID 55 (D): CA 57.584 57.584 57.425 0.159 RESID 55 (D): CB 40.830 40.830 40.518 0.312 RESID 55 (D): H 7.684 7.684 8.441 -0.757 RESID 56 (K): N 119.178 119.178 119.323 -0.145 RESID 56 (K): HA 3.928 3.928 4.043 -0.115 RESID 56 (K): C 178.697 178.697 179.374 -0.677 RESID 56 (K): CA 59.503 59.503 59.445 0.058 RESID 56 (K): CB 32.290 32.290 32.620 -0.330 RESID 56 (K): H 7.638 7.638 7.925 -0.287 RESID 57 (V): N 119.870 119.870 119.455 0.415 RESID 57 (V): HA 3.724 3.724 3.688 0.036 RESID 57 (V): C 177.558 177.558 178.302 -0.744 RESID 57 (V): CA 65.926 65.926 66.463 -0.537 RESID 57 (V): CB 31.147 31.147 32.093 -0.946 RESID 57 (V): H 7.928 7.928 8.275 -0.347 RESID 58 (M): N 118.736 118.736 118.310 0.426 RESID 58 (M): HA 3.928 3.928 4.186 -0.258 RESID 58 (M): C 177.021 177.021 177.749 -0.728 RESID 58 (M): CA 58.534 58.534 58.730 -0.196 RESID 58 (M): CB 32.065 32.065 31.882 0.183 RESID 58 (M): H 8.443 8.443 8.409 0.034 RESID 59 (K): N 116.214 116.214 119.272 -3.058 RESID 59 (K): HA 3.968 3.968 3.981 -0.013 RESID 59 (K): C 178.893 178.893 178.070 0.823 RESID 59 (K): CA 58.866 58.866 58.691 0.175 RESID 59 (K): CB 32.065 32.065 31.503 0.562 RESID 59 (K): H 7.629 7.629 7.866 -0.237 RESID 60 (E): N 117.288 117.288 117.890 -0.602 RESID 60 (E): HA 4.035 4.035 4.154 -0.119 RESID 60 (E): C 178.173 178.173 178.201 -0.028 RESID 60 (E): CA 58.229 58.229 58.406 -0.176 RESID 60 (E): CB 29.806 29.806 29.433 0.373 RESID 60 (E): H 7.599 7.599 7.819 -0.220 RESID 61 (L): N 116.163 116.163 116.739 -0.576 RESID 61 (L): HA 4.370 4.370 4.154 0.215 RESID 61 (L): C 178.893 178.893 178.113 0.780 RESID 61 (L): CA 55.239 55.239 56.569 -1.330 RESID 61 (L): CB 43.941 43.941 42.316 1.625 RESID 61 (L): H 8.060 8.060 7.304 0.756 RESID 62 (D): N 116.934 116.934 118.685 -1.751 RESID 62 (D): HA 4.666 4.666 4.939 -0.273 RESID 62 (D): CA 53.245 53.245 53.761 -0.517 RESID 62 (D): CB 39.009 39.009 39.484 -0.475 RESID 62 (D): H 8.012 8.012 8.059 -0.047 RESID 63 (E): N 129.388 129.388 124.455 4.933 RESID 63 (E): HA 4.022 4.022 3.997 0.025 RESID 63 (E): C 177.519 177.519 177.864 -0.345 RESID 63 (E): CA 58.672 58.672 58.744 -0.072 RESID 63 (E): CB 30.507 30.507 29.913 0.595 RESID 63 (E): H 8.356 8.356 8.641 -0.285 RESID 64 (N): N 112.751 112.751 116.612 -3.861 RESID 64 (N): HA 4.733 4.733 4.515 0.218 RESID 64 (N): C 176.498 176.498 176.320 0.178 RESID 64 (N): CA 51.889 51.889 54.309 -2.420 RESID 64 (N): CB 37.172 37.172 39.211 -2.039 RESID 64 (N): H 7.997 7.997 7.808 0.189 RESID 65 (G): N 109.265 109.265 107.919 1.346 RESID 65 (G): CA 47.403 47.403 45.418 1.985 RESID 65 (G): H 7.552 7.552 8.499 -0.947 RESID 66 (D): N 119.331 119.331 120.940 -1.609 RESID 66 (D): HA 4.532 4.532 4.605 -0.073 RESID 66 (D): CA 53.190 53.190 52.932 0.258 RESID 66 (D): CB 40.243 40.243 40.805 -0.562 RESID 66 (D): H 8.124 8.124 8.198 -0.074 RESID 67 (G): N 113.348 113.348 108.756 4.592 RESID 67 (G): CA 45.604 45.604 45.623 -0.019 RESID 67 (G): H 10.285 10.285 9.189 1.096 RESID 68 (E): N 117.060 117.060 118.618 -1.558 RESID 68 (E): HA 4.801 4.801 4.823 -0.022 RESID 68 (E): C 175.176 175.176 174.855 0.321 RESID 68 (E): CA 54.510 54.510 54.848 -0.338 RESID 68 (E): CB 36.223 36.223 33.069 3.154 RESID 68 (E): H 7.732 7.732 8.810 -1.079 RESID 69 (V): N 125.264 125.264 121.591 3.673 RESID 69 (V): HA 5.240 5.240 4.767 0.473 RESID 69 (V): C 175.961 175.961 175.123 0.838 RESID 69 (V): CA 61.144 61.144 60.844 0.300 RESID 69 (V): CB 33.685 33.685 33.260 0.425 RESID 69 (V): H 9.392 9.392 9.095 0.297 RESID 70 (D): N 129.378 129.378 126.146 3.232 RESID 70 (D): HA 5.161 5.161 4.957 0.204 RESID 70 (D): C 175.032 175.032 176.606 -1.574 RESID 70 (D): CA 52.415 52.415 52.446 -0.031 RESID 70 (D): CB 41.839 41.839 42.623 -0.784 RESID 70 (D): H 9.112 9.112 8.825 0.287 RESID 71 (F): N 118.452 118.452 121.007 -2.555 RESID 71 (F): HA 2.913 2.913 2.876 0.037 RESID 71 (F): C 176.576 176.576 176.771 -0.195 RESID 71 (F): CA 63.434 63.434 60.622 2.812 RESID 71 (F): CB 39.231 39.231 39.100 0.131 RESID 71 (F): H 8.948 8.948 9.053 -0.105 RESID 72 (Q): N 116.934 116.934 118.384 -1.450 RESID 72 (Q): HA 3.688 3.688 3.835 -0.147 RESID 72 (Q): C 178.056 178.056 178.318 -0.262 RESID 72 (Q): CA 59.593 59.593 59.408 0.185 RESID 72 (Q): CB 28.164 28.164 28.130 0.034 RESID 72 (Q): H 8.012 8.012 8.391 -0.379 RESID 73 (E): N 120.208 120.208 120.934 -0.726 RESID 73 (E): HA 4.066 4.066 4.023 0.043 RESID 73 (E): CA 58.506 58.506 59.673 -1.167 RESID 73 (E): CB 30.117 30.117 29.794 0.323 RESID 73 (E): H 8.308 8.308 9.768 -1.460 RESID 74 (Y): N 121.623 121.623 121.485 0.138 RESID 74 (Y): HA 4.089 4.089 4.205 -0.116 RESID 74 (Y): C 176.485 176.485 177.552 -1.067 RESID 74 (Y): CA 59.475 59.475 61.742 -2.267 RESID 74 (Y): CB 38.006 38.006 38.714 -0.708 RESID 74 (Y): H 8.339 8.339 8.559 -0.220 RESID 75 (V): N 120.827 120.827 119.559 1.268 RESID 75 (V): HA 2.874 2.874 3.618 -0.744 RESID 75 (V): C 176.563 176.563 177.676 -1.113 RESID 75 (V): CA 66.354 66.354 66.931 -0.578 RESID 75 (V): CB 30.651 30.651 31.955 -1.304 RESID 75 (V): H 8.088 8.088 8.417 -0.329 RESID 76 (V): N 120.216 120.216 118.437 1.779 RESID 76 (V): HA 3.415 3.415 3.706 -0.291 RESID 76 (V): C 178.645 178.645 177.638 1.007 RESID 76 (V): CA 66.858 66.858 65.792 1.066 RESID 76 (V): CB 31.300 31.300 30.524 0.776 RESID 76 (V): H 7.132 7.132 8.057 -0.925 RESID 77 (L): N 120.900 120.900 122.128 -1.228 RESID 77 (L): HA 4.028 4.028 3.951 0.077 RESID 77 (L): C 177.362 177.362 178.566 -1.204 RESID 77 (L): CA 57.675 57.675 58.263 -0.588 RESID 77 (L): CB 40.555 40.555 41.397 -0.841 RESID 77 (L): H 6.860 6.860 7.923 -1.063 RESID 78 (V): N 116.991 116.991 116.623 0.368 RESID 78 (V): HA 3.123 3.123 3.553 -0.430 RESID 78 (V): C 179.142 179.142 177.728 1.414 RESID 78 (V): CA 66.828 66.828 65.093 1.735 RESID 78 (V): CB 31.301 31.301 30.212 1.089 RESID 78 (V): H 7.519 7.519 7.916 -0.397 RESID 79 (A): N 124.679 124.679 123.362 1.317 RESID 79 (A): HA 3.687 3.687 4.039 -0.352 RESID 79 (A): C 178.213 178.213 179.005 -0.792 RESID 79 (A): CA 56.008 56.008 54.939 1.069 RESID 79 (A): CB 17.817 17.817 18.185 -0.368 RESID 79 (A): H 8.964 8.964 8.135 0.829 RESID 80 (A): N 120.376 120.376 121.449 -1.073 RESID 80 (A): HA 4.034 4.034 4.072 -0.038 RESID 80 (A): C 181.852 181.852 179.663 2.189 RESID 80 (A): CA 55.283 55.283 54.999 0.284 RESID 80 (A): CB 17.800 17.800 18.347 -0.547 RESID 80 (A): H 7.794 7.794 8.405 -0.611 RESID 81 (L): N 119.275 119.275 118.514 0.761 RESID 81 (L): HA 4.040 4.040 4.073 -0.033 RESID 81 (L): C 179.168 179.168 179.296 -0.128 RESID 81 (L): CA 57.345 57.345 58.016 -0.671 RESID 81 (L): CB 41.645 41.645 41.258 0.388 RESID 81 (L): H 8.494 8.494 8.323 0.171 RESID 82 (T): N 119.781 119.781 116.614 3.167 RESID 82 (T): HA 3.800 3.800 3.918 -0.118 RESID 82 (T): CA 68.473 68.473 67.441 1.032 RESID 82 (T): CB 67.796 67.796 68.635 -0.839 RESID 82 (T): H 8.418 8.418 7.913 0.505 RESID 83 (V): N 122.419 122.419 121.447 0.972 RESID 83 (V): HA 3.702 3.702 3.725 -0.023 RESID 83 (V): C 177.781 177.781 177.226 0.555 RESID 83 (V): CA 67.311 67.311 65.249 2.062 RESID 83 (V): CB 31.675 31.675 31.181 0.494 RESID 83 (V): H 8.164 8.164 8.083 0.081 RESID 84 (A): N 121.470 121.470 122.389 -0.919 RESID 84 (A): HA 4.148 4.148 3.970 0.178 RESID 84 (A): C 180.032 180.032 179.506 0.526 RESID 84 (A): CA 55.105 55.105 55.292 -0.187 RESID 84 (A): CB 17.798 17.798 17.997 -0.199 RESID 84 (A): H 7.877 7.877 8.385 -0.508 RESID 85 (C): N 117.473 117.473 118.855 -1.382 RESID 85 (C): HA 4.424 4.424 4.495 -0.071 RESID 85 (C): C 176.092 176.092 176.959 -0.867 RESID 85 (C): CA 57.980 57.980 63.580 -5.600 RESID 85 (C): CB 40.555 40.555 26.022 14.533 RESID 85 (C): H 8.370 8.370 8.496 -0.126 RESID 86 (N): N 119.886 119.886 118.529 1.357 RESID 86 (N): HA 4.236 4.236 4.478 -0.242 RESID 86 (N): CA 57.260 57.260 56.776 0.484 RESID 86 (N): CB 39.678 39.678 38.482 1.196 RESID 87 (N): N 117.136 117.136 118.853 -1.717 RESID 87 (N): HA 4.400 4.400 4.456 -0.056 RESID 87 (N): CA 55.032 55.032 56.335 -1.303 RESID 87 (N): CB 37.829 37.829 38.277 -0.448 RESID 87 (N): H 8.136 8.136 8.247 -0.111 RESID 88 (F): N 119.001 119.001 118.712 0.289 RESID 88 (F): HA 4.290 4.290 4.277 0.013 RESID 88 (F): CA 59.697 59.697 61.451 -1.754 RESID 88 (F): CB 39.206 39.206 38.795 0.411 RESID 88 (F): H 7.865 7.865 8.215 -0.350 RESID 89 (F): N 118.050 118.050 120.807 -2.757 RESID 89 (F): HA 4.210 4.210 4.158 0.052 RESID 89 (F): CA 59.500 59.500 61.660 -2.160 RESID 89 (F): CB 39.487 39.487 39.637 -0.150 RESID 89 (F): H 7.924 7.924 8.497 -0.573 RESID 90 (W): N 119.104 119.104 119.674 -0.570 RESID 90 (W): HA 4.476 4.476 4.549 -0.073 RESID 90 (W): CA 57.688 57.688 59.742 -2.054 RESID 90 (W): CB 29.494 29.494 30.186 -0.692 RESID 90 (W): H 7.848 7.848 8.632 -0.784 RESID 91 (E): N 120.457 120.457 120.770 -0.313 RESID 91 (E): HA 4.129 4.129 4.209 -0.080 RESID 91 (E): CA 57.039 57.039 58.911 -1.872 RESID 91 (E): CB 30.033 30.033 29.226 0.807 RESID 91 (E): H 7.816 7.816 8.307 -0.491 RESID 92 (N): N 125.418 125.418 116.435 8.983 RESID 92 (N): HA 4.410 4.410 4.604 -0.194 RESID 92 (N): CA 54.731 54.731 54.578 0.153 RESID 92 (N): CB 41.074 41.074 38.957 2.117 RESID 92 (N): H 7.846 7.846 7.944 -0.098 N HA C CA CB H RESID 3 (E): 0.675 0.063 1.073 1.189 0.306 0.769 RESID 4 (L): -0.193 0.086 ----- 0.133 0.512 1.401 RESID 5 (E): 0.576 -0.106 0.161 0.807 0.394 -0.141 RESID 6 (T): -0.901 -0.032 ----- -0.255 -0.046 -0.124 RESID 7 (A): 1.519 0.076 ----- 0.528 -0.338 -0.009 RESID 8 (M): -1.053 -0.163 -1.015 1.077 1.492 0.037 RESID 9 (E): -1.117 -0.128 -0.254 0.024 -0.222 -0.581 RESID 10 (T): 0.647 -0.030 ----- 0.591 -0.509 0.230 RESID 11 (L): -2.111 -0.169 1.654 0.860 0.279 -0.129 RESID 12 (I): -0.805 0.112 ----- -0.093 1.715 -0.758 RESID 13 (N): 3.314 0.004 0.655 0.219 -0.196 0.613 RESID 14 (V): 3.069 -0.007 -0.185 0.253 0.020 0.664 RESID 15 (F): -4.806 -0.121 0.524 0.737 0.512 -1.513 RESID 16 (H): -3.704 1.056 ----- -0.983 -0.628 -0.743 RESID 17 (A): 1.403 0.226 -1.126 -0.753 -0.269 0.109 RESID 18 (H): -3.081 0.156 -1.869 -1.849 2.695 -1.150 RESID 19 (S): -1.562 -0.207 ----- 0.219 -0.929 0.291 RESID 20 (G): 3.556 ----- ----- -0.272 ----- 0.312 RESID 21 (K): 2.083 0.016 0.194 1.175 0.047 -0.220 RESID 22 (E): -2.130 0.288 0.199 -1.111 1.096 1.681 RESID 23 (G): ----- ----- ----- 0.540 ----- ----- RESID 25 (K): ----- -0.033 ----- 1.945 -2.343 ----- RESID 26 (Y): 5.469 0.353 -0.747 -3.341 1.198 1.383 RESID 27 (K): -3.498 0.256 0.500 0.015 2.527 -0.613 RESID 28 (L): -2.207 0.242 ----- 0.080 -2.967 0.638 RESID 29 (S): -0.045 -0.268 -1.026 -0.619 -0.548 1.689 RESID 30 (K): -2.724 -0.043 -0.725 0.287 -0.450 -0.315 RESID 31 (K): 1.705 -0.160 ----- 0.519 1.139 -0.396 RESID 32 (E): -1.133 -0.470 ----- -0.079 0.813 0.033 RESID 33 (L): 1.852 -0.192 -1.132 -0.591 0.422 0.378 RESID 34 (K): 0.225 -0.280 ----- 1.179 0.239 0.007 RESID 35 (E): -1.507 -0.151 -0.090 0.766 -0.671 -0.094 RESID 36 (L): 2.156 -0.164 ----- 2.524 0.209 0.103 RESID 37 (L): 1.168 -0.259 ----- 0.213 0.978 0.177 RESID 38 (Q): -2.099 -0.335 -0.644 -0.179 0.090 0.881 RESID 39 (T): 0.048 0.075 0.218 -0.182 0.842 -0.127 RESID 40 (E): -3.255 0.337 0.964 -1.030 0.874 0.339 RESID 41 (L): 0.266 0.328 ----- -1.395 0.051 -0.756 RESID 42 (S): -1.507 -0.455 0.021 1.088 -1.767 -0.651 RESID 43 (G): 0.431 ----- ----- -0.795 ----- 0.059 RESID 44 (F): 3.166 0.153 -0.416 -1.312 1.038 -0.121 RESID 45 (L): 1.397 -0.281 ----- -0.409 0.537 0.387 RESID 46 (D): -0.356 0.032 ----- -0.796 -0.095 -0.067 RESID 47 (A): 0.898 0.075 ----- -0.871 -0.201 0.027 RESID 48 (Q): -1.511 -0.236 -0.366 0.532 -0.056 0.126 RESID 49 (K): ----- 0.050 ----- -1.018 -0.376 ----- RESID 50 (D): -0.208 -0.118 ----- -0.463 0.498 0.039 RESID 51 (V): 1.015 0.039 ----- -1.112 -0.195 -0.072 RESID 52 (D): 1.131 0.119 -0.842 -1.427 1.094 -0.302 RESID 53 (A): 0.200 -0.121 0.460 0.093 0.593 0.353 RESID 54 (V): -2.451 -0.207 -0.226 -0.218 -1.069 0.666 RESID 55 (D): 2.025 -0.168 ----- 0.159 0.312 -0.757 RESID 56 (K): -0.145 -0.115 -0.677 0.058 -0.330 -0.287 RESID 57 (V): 0.415 0.036 -0.744 -0.537 -0.946 -0.347 RESID 58 (M): 0.426 -0.258 -0.728 -0.196 0.183 0.034 RESID 59 (K): -3.058 -0.013 0.823 0.175 0.562 -0.237 RESID 60 (E): -0.602 -0.119 -0.028 -0.176 0.373 -0.220 RESID 61 (L): -0.576 0.215 0.780 -1.330 1.625 0.756 RESID 62 (D): -1.751 -0.273 ----- -0.517 -0.475 -0.047 RESID 63 (E): 4.933 0.025 -0.345 -0.072 0.595 -0.285 RESID 64 (N): -3.861 0.218 0.178 -2.420 -2.039 0.189 RESID 65 (G): 1.346 ----- ----- 1.985 ----- -0.947 RESID 66 (D): -1.609 -0.073 ----- 0.258 -0.562 -0.074 RESID 67 (G): 4.592 ----- ----- -0.019 ----- 1.096 RESID 68 (E): -1.558 -0.022 0.321 -0.338 3.154 -1.079 RESID 69 (V): 3.673 0.473 0.838 0.300 0.425 0.297 RESID 70 (D): 3.232 0.204 -1.574 -0.031 -0.784 0.287 RESID 71 (F): -2.555 0.037 -0.195 2.812 0.131 -0.105 RESID 72 (Q): -1.450 -0.147 -0.262 0.185 0.034 -0.379 RESID 73 (E): -0.726 0.043 ----- -1.167 0.323 -1.460 RESID 74 (Y): 0.138 -0.116 -1.067 -2.267 -0.708 -0.220 RESID 75 (V): 1.268 -0.744 -1.113 -0.578 -1.304 -0.329 RESID 76 (V): 1.779 -0.291 1.007 1.066 0.776 -0.925 RESID 77 (L): -1.228 0.077 -1.204 -0.588 -0.841 -1.063 RESID 78 (V): 0.368 -0.430 1.414 1.735 1.089 -0.397 RESID 79 (A): 1.317 -0.352 -0.792 1.069 -0.368 0.829 RESID 80 (A): -1.073 -0.038 2.189 0.284 -0.547 -0.611 RESID 81 (L): 0.761 -0.033 -0.128 -0.671 0.388 0.171 RESID 82 (T): 3.167 -0.118 ----- 1.032 -0.839 0.505 RESID 83 (V): 0.972 -0.023 0.555 2.062 0.494 0.081 RESID 84 (A): -0.919 0.178 0.526 -0.187 -0.199 -0.508 RESID 85 (C): -1.382 -0.071 -0.867 -5.600 14.533 -0.126 RESID 86 (N): 1.357 -0.242 ----- 0.484 1.196 ----- RESID 87 (N): -1.717 -0.056 ----- -1.303 -0.448 -0.111 RESID 88 (F): 0.289 0.013 ----- -1.754 0.411 -0.350 RESID 89 (F): -2.757 0.052 ----- -2.160 -0.150 -0.573 RESID 90 (W): -0.570 -0.073 ----- -2.054 -0.692 -0.784 RESID 91 (E): -0.313 -0.080 ----- -1.872 0.807 -0.491 RESID 92 (N): 8.983 -0.194 ----- 0.153 2.117 -0.098 DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 86 Average Difference: -0.084 +/- 2.302 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 95 Average Difference: -0.005 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 51 Average Difference: 0.101 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 90 Average Difference: 0.192 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.873 ppm Count: 85 Average Difference: -0.328 +/- 1.855 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 85 Average Difference: 0.048 +/- 0.624 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.721 0.036 RESID 2 (S): CA 57.482 57.482 57.380 0.102 RESID 2 (S): CB 64.893 64.893 64.799 0.094 RESID 3 (E): N 123.948 123.948 127.677 -3.729 RESID 3 (E): HA 4.125 4.125 4.098 0.027 RESID 3 (E): C 179.443 179.443 178.130 1.313 RESID 3 (E): CA 60.300 60.300 59.077 1.224 RESID 3 (E): CB 29.572 29.572 29.709 -0.137 RESID 3 (E): H 9.442 9.442 9.045 0.397 RESID 4 (L): N 120.236 120.236 119.747 0.489 RESID 4 (L): HA 4.075 4.075 4.037 0.038 RESID 4 (L): CA 58.091 58.091 57.887 0.204 RESID 4 (L): CB 42.502 42.502 42.083 0.419 RESID 4 (L): H 8.907 8.907 7.810 1.097 RESID 5 (E): N 119.034 119.034 118.695 0.339 RESID 5 (E): HA 3.968 3.968 4.025 -0.057 RESID 5 (E): C 179.234 179.234 178.671 0.563 RESID 5 (E): CA 60.140 60.140 59.326 0.814 RESID 5 (E): CB 29.416 29.416 29.135 0.281 RESID 5 (E): H 8.296 8.296 8.188 0.108 RESID 6 (T): N 116.586 116.586 116.203 0.383 RESID 6 (T): HA 4.008 4.008 4.022 -0.014 RESID 6 (T): CA 66.397 66.397 66.354 0.043 RESID 6 (T): CB 68.595 68.595 68.414 0.181 RESID 6 (T): H 8.282 8.282 8.085 0.197 RESID 7 (A): N 126.275 126.275 124.849 1.426 RESID 7 (A): HA 4.183 4.183 4.118 0.065 RESID 7 (A): CA 55.613 55.613 55.062 0.551 RESID 7 (A): CB 17.940 17.940 18.132 -0.192 RESID 7 (A): H 8.141 8.141 8.153 -0.012 RESID 8 (M): N 117.071 117.071 117.873 -0.802 RESID 8 (M): HA 3.834 3.834 4.028 -0.194 RESID 8 (M): C 177.846 177.846 178.812 -0.966 RESID 8 (M): CA 60.757 60.757 59.528 1.229 RESID 8 (M): CB 34.012 34.012 32.371 1.641 RESID 8 (M): H 8.269 8.269 8.220 0.049 RESID 9 (E): N 117.667 117.667 118.311 -0.644 RESID 9 (E): HA 3.928 3.928 4.150 -0.222 RESID 9 (E): C 178.933 178.933 179.258 -0.325 RESID 9 (E): CA 59.863 59.863 59.459 0.404 RESID 9 (E): CB 29.261 29.261 28.855 0.406 RESID 9 (E): H 8.105 8.105 8.454 -0.349 RESID 10 (T): N 118.326 118.326 118.212 0.114 RESID 10 (T): HA 4.075 4.075 4.103 -0.028 RESID 10 (T): CA 67.311 67.311 67.082 0.229 RESID 10 (T): CB 67.934 67.934 68.439 -0.505 RESID 10 (T): H 8.407 8.407 8.240 0.167 RESID 11 (L): N 119.765 119.765 121.767 -2.002 RESID 11 (L): HA 3.928 3.928 4.058 -0.130 RESID 11 (L): C 180.896 180.896 178.961 1.935 RESID 11 (L): CA 59.281 59.281 58.403 0.878 RESID 11 (L): CB 41.600 41.600 41.348 0.252 RESID 11 (L): H 8.131 8.131 8.276 -0.145 RESID 12 (I): N 119.540 119.540 120.345 -0.805 RESID 12 (I): HA 3.955 3.955 3.817 0.138 RESID 12 (I): CA 65.732 65.732 65.824 -0.092 RESID 12 (I): CB 39.386 39.386 37.658 1.728 RESID 12 (I): H 7.715 7.715 8.473 -0.758 RESID 13 (N): N 121.587 121.587 118.262 3.325 RESID 13 (N): HA 4.531 4.531 4.518 0.013 RESID 13 (N): C 178.867 178.867 178.204 0.663 RESID 13 (N): CA 56.429 56.429 56.216 0.213 RESID 13 (N): CB 38.062 38.062 38.245 -0.183 RESID 13 (N): H 9.040 9.040 8.407 0.633 RESID 14 (V): N 120.603 120.603 117.457 3.146 RESID 14 (V): HA 3.807 3.807 3.819 -0.012 RESID 14 (V): C 177.113 177.113 177.262 -0.149 RESID 14 (V): CA 66.508 66.508 66.250 0.258 RESID 14 (V): CB 31.597 31.597 31.556 0.041 RESID 14 (V): H 8.954 8.954 8.218 0.736 RESID 15 (F): N 117.585 117.585 122.420 -4.835 RESID 15 (F): HA 3.459 3.459 3.578 -0.119 RESID 15 (F): C 177.257 177.257 176.674 0.583 RESID 15 (F): CA 62.576 62.576 61.771 0.805 RESID 15 (F): CB 39.052 39.052 38.434 0.618 RESID 15 (F): H 6.956 6.956 8.430 -1.474 RESID 16 (H): N 115.204 115.204 119.801 -4.597 RESID 16 (H): HA 4.839 4.839 3.909 0.930 RESID 16 (H): CA 58.478 58.478 59.056 -0.578 RESID 16 (H): CB 28.920 28.920 29.633 -0.713 RESID 16 (H): H 7.736 7.736 8.579 -0.843 RESID 17 (A): N 123.201 123.201 121.850 1.351 RESID 17 (A): HA 4.036 4.036 3.787 0.249 RESID 17 (A): C 178.867 178.867 179.628 -0.761 RESID 17 (A): CA 54.145 54.145 54.912 -0.767 RESID 17 (A): CB 17.661 17.661 17.960 -0.299 RESID 17 (A): H 8.066 8.066 7.941 0.125 RESID 18 (H): N 113.974 113.974 116.654 -2.680 RESID 18 (H): HA 4.372 4.372 4.170 0.202 RESID 18 (H): C 175.568 175.568 177.597 -2.029 RESID 18 (H): CA 57.413 57.413 59.518 -2.105 RESID 18 (H): CB 32.753 32.753 30.125 2.628 RESID 18 (H): H 7.047 7.047 8.247 -1.200 RESID 19 (S): N 113.745 113.745 114.967 -1.222 RESID 19 (S): HA 3.658 3.658 4.145 -0.487 RESID 19 (S): CA 61.247 61.247 60.869 0.378 RESID 19 (S): CB 61.323 61.323 62.325 -1.002 RESID 19 (S): H 8.470 8.470 8.078 0.392 RESID 20 (G): N 111.711 111.711 108.733 2.978 RESID 20 (G): CA 45.382 45.382 45.743 -0.361 RESID 20 (G): H 7.739 7.739 7.481 0.258 RESID 21 (K): N 122.328 122.328 120.797 1.531 RESID 21 (K): HA 3.914 3.914 3.874 0.040 RESID 21 (K): C 177.192 177.192 177.151 0.041 RESID 21 (K): CA 59.337 59.337 58.192 1.145 RESID 21 (K): CB 32.688 32.688 32.644 0.044 RESID 21 (K): H 7.200 7.200 7.414 -0.214 RESID 22 (E): N 115.975 115.975 117.392 -1.417 RESID 22 (E): HA 4.657 4.657 4.387 0.270 RESID 22 (E): C 175.882 175.882 175.651 0.231 RESID 22 (E): CA 54.104 54.104 55.064 -0.960 RESID 22 (E): CB 33.003 33.003 32.717 0.286 RESID 22 (E): H 9.369 9.369 7.736 1.633 RESID 23 (G): CA 45.836 45.836 45.221 0.614 RESID 25 (K): HA 4.276 4.276 3.935 0.341 RESID 25 (K): CA 57.980 57.980 58.914 -0.934 RESID 25 (K): CB 31.208 31.208 32.501 -1.293 RESID 26 (Y): N 119.825 119.825 114.789 5.036 RESID 26 (Y): HA 4.705 4.705 4.805 -0.100 RESID 26 (Y): C 173.696 173.696 175.071 -1.375 RESID 26 (Y): CA 56.180 56.180 57.817 -1.637 RESID 26 (Y): CB 38.049 38.049 37.851 0.198 RESID 26 (Y): H 9.414 9.414 7.972 1.442 RESID 27 (K): N 114.922 114.922 120.139 -5.217 RESID 27 (K): HA 5.120 5.120 4.967 0.153 RESID 27 (K): C 174.678 174.678 174.817 -0.139 RESID 27 (K): CA 54.990 54.990 54.887 0.103 RESID 27 (K): CB 38.841 38.841 36.577 2.264 RESID 27 (K): H 7.107 7.107 7.983 -0.876 RESID 28 (L): N 125.976 125.976 128.189 -2.213 RESID 28 (L): HA 5.184 5.184 4.990 0.194 RESID 28 (L): CA 52.775 52.775 53.217 -0.442 RESID 28 (L): CB 43.037 43.037 45.885 -2.848 RESID 28 (L): H 9.757 9.757 9.435 0.322 RESID 29 (S): N 121.025 121.025 119.888 1.137 RESID 29 (S): HA 4.558 4.558 4.774 -0.216 RESID 29 (S): C 174.338 174.338 175.215 -0.877 RESID 29 (S): CA 56.208 56.208 56.235 -0.027 RESID 29 (S): CB 65.480 65.480 64.897 0.583 RESID 29 (S): H 9.908 9.908 8.138 1.770 RESID 30 (K): N 120.385 120.385 125.575 -5.190 RESID 30 (K): HA 3.847 3.847 3.929 -0.082 RESID 30 (K): C 177.859 177.859 178.429 -0.570 RESID 30 (K): CA 61.302 61.302 60.700 0.602 RESID 30 (K): CB 32.011 32.011 32.446 -0.435 RESID 30 (K): H 8.845 8.845 9.153 -0.308 RESID 31 (K): N 118.358 118.358 117.891 0.467 RESID 31 (K): HA 3.901 3.901 4.063 -0.162 RESID 31 (K): CA 59.613 59.613 59.610 0.003 RESID 31 (K): CB 32.999 32.999 31.527 1.472 RESID 31 (K): H 7.924 7.924 8.065 -0.141 RESID 32 (E): N 119.355 119.355 119.572 -0.217 RESID 32 (E): HA 3.901 3.901 4.131 -0.230 RESID 32 (E): CA 58.838 58.838 59.301 -0.463 RESID 32 (E): CB 30.663 30.663 29.513 1.150 RESID 32 (E): H 7.502 7.502 8.147 -0.645 RESID 33 (L): N 119.533 119.533 117.710 1.823 RESID 33 (L): HA 3.908 3.908 4.057 -0.149 RESID 33 (L): C 177.571 177.571 178.700 -1.129 RESID 33 (L): CA 57.775 57.775 58.507 -0.732 RESID 33 (L): CB 41.489 41.489 41.088 0.401 RESID 33 (L): H 9.076 9.076 8.662 0.414 RESID 34 (K): N 119.251 119.251 119.392 -0.141 RESID 34 (K): HA 3.646 3.646 3.913 -0.267 RESID 34 (K): CA 60.583 60.583 59.373 1.210 RESID 34 (K): CB 32.065 32.065 31.971 0.093 RESID 34 (K): H 8.262 8.262 8.426 -0.164 RESID 35 (E): N 117.642 117.642 119.708 -2.066 RESID 35 (E): HA 3.995 3.995 4.122 -0.127 RESID 35 (E): C 178.776 178.776 178.858 -0.082 RESID 35 (E): CA 59.586 59.586 59.072 0.514 RESID 35 (E): CB 28.949 28.949 29.831 -0.882 RESID 35 (E): H 7.742 7.742 7.805 -0.063 RESID 36 (L): N 124.753 124.753 122.370 2.383 RESID 36 (L): HA 2.696 2.696 3.060 -0.364 RESID 36 (L): CA 59.697 59.697 57.199 2.498 RESID 36 (L): CB 41.968 41.968 41.740 0.228 RESID 36 (L): H 8.304 8.304 8.143 0.161 RESID 37 (L): N 119.058 119.058 118.017 1.041 RESID 37 (L): HA 3.727 3.727 3.969 -0.242 RESID 37 (L): CA 58.312 58.312 58.066 0.246 RESID 37 (L): CB 41.800 41.800 40.906 0.894 RESID 37 (L): H 8.684 8.684 8.341 0.343 RESID 38 (Q): N 114.728 114.728 116.565 -1.837 RESID 38 (Q): HA 3.941 3.941 4.221 -0.280 RESID 38 (Q): C 177.584 177.584 178.108 -0.524 RESID 38 (Q): CA 58.478 58.478 58.571 -0.092 RESID 38 (Q): CB 29.027 29.027 28.830 0.197 RESID 38 (Q): H 8.510 8.510 7.668 0.843 RESID 39 (T): N 110.419 110.419 109.971 0.448 RESID 39 (T): HA 4.238 4.238 4.222 0.016 RESID 39 (T): C 176.341 176.341 175.716 0.625 RESID 39 (T): CA 64.874 64.874 64.474 0.400 RESID 39 (T): CB 69.919 69.919 69.008 0.911 RESID 39 (T): H 7.863 7.863 8.177 -0.314 RESID 40 (E): N 117.514 117.514 120.380 -2.866 RESID 40 (E): HA 4.753 4.753 4.466 0.287 RESID 40 (E): C 177.807 177.807 176.837 0.970 RESID 40 (E): CA 56.482 56.482 56.862 -0.380 RESID 40 (E): CB 31.789 31.789 31.123 0.666 RESID 40 (E): H 8.468 8.468 8.161 0.307 RESID 41 (L): N 121.141 121.141 121.021 0.120 RESID 41 (L): HA 5.013 5.013 4.657 0.356 RESID 41 (L): CA 52.830 52.830 54.207 -1.377 RESID 41 (L): CB 43.623 43.623 43.058 0.565 RESID 41 (L): H 7.682 7.682 8.172 -0.490 RESID 42 (S): N 116.557 116.557 118.084 -1.527 RESID 42 (S): HA 4.055 4.055 4.460 -0.405 RESID 42 (S): C 176.537 176.537 176.474 0.063 RESID 42 (S): CA 61.552 61.552 60.512 1.040 RESID 42 (S): CB 62.783 62.783 64.065 -1.282 RESID 42 (S): H 8.186 8.186 8.861 -0.675 RESID 43 (G): N 111.517 111.517 110.738 0.779 RESID 43 (G): CA 46.047 46.047 46.874 -0.827 RESID 43 (G): H 8.880 8.880 8.806 0.074 RESID 44 (F): N 122.405 122.405 119.450 2.955 RESID 44 (F): HA 4.357 4.357 4.267 0.090 RESID 44 (F): C 176.851 176.851 177.410 -0.559 RESID 44 (F): CA 59.835 59.835 61.120 -1.285 RESID 44 (F): CB 39.620 39.620 38.662 0.958 RESID 44 (F): H 7.972 7.972 8.086 -0.114 RESID 45 (L): N 119.444 119.444 118.567 0.877 RESID 45 (L): HA 3.929 3.929 4.169 -0.240 RESID 45 (L): CA 56.263 56.263 56.789 -0.526 RESID 45 (L): CB 41.957 41.957 41.423 0.534 RESID 45 (L): H 8.148 8.148 7.791 0.357 RESID 46 (D): N 120.023 120.023 120.072 -0.049 RESID 46 (D): HA 4.376 4.376 4.328 0.048 RESID 46 (D): CA 55.682 55.682 56.918 -1.236 RESID 46 (D): CB 40.788 40.788 41.115 -0.327 RESID 46 (D): H 8.307 8.307 8.488 -0.181 RESID 47 (A): N 121.156 121.156 120.158 0.998 RESID 47 (A): HA 4.156 4.156 4.141 0.015 RESID 47 (A): CA 52.913 52.913 53.905 -0.992 RESID 47 (A): CB 18.654 18.654 18.930 -0.276 RESID 47 (A): H 7.606 7.606 7.561 0.045 RESID 48 (Q): N 116.408 116.408 117.773 -1.365 RESID 48 (Q): HA 4.136 4.136 4.457 -0.321 RESID 48 (Q): C 175.882 175.882 176.102 -0.220 RESID 48 (Q): CA 55.362 55.362 54.666 0.696 RESID 48 (Q): CB 28.482 28.482 28.566 -0.084 RESID 48 (Q): H 7.665 7.665 7.608 0.057 RESID 49 (K): HA 4.129 4.129 4.103 0.026 RESID 49 (K): CA 56.706 56.706 57.825 -1.119 RESID 49 (K): CB 32.298 32.298 32.699 -0.401 RESID 50 (D): N 118.824 118.824 119.126 -0.302 RESID 50 (D): HA 4.548 4.548 4.666 -0.118 RESID 50 (D): CA 53.965 53.965 54.184 -0.219 RESID 50 (D): CB 42.035 42.035 41.574 0.461 RESID 50 (D): H 7.982 7.982 7.959 0.023 RESID 51 (V): N 121.055 121.055 120.475 0.580 RESID 51 (V): HA 3.951 3.951 3.841 0.110 RESID 51 (V): CA 63.656 63.656 64.784 -1.128 RESID 51 (V): CB 32.000 32.000 31.917 0.083 RESID 51 (V): H 8.231 8.231 8.416 -0.185 RESID 52 (D): N 121.189 121.189 120.643 0.546 RESID 52 (D): HA 4.759 4.759 4.378 0.381 RESID 52 (D): C 176.367 176.367 177.425 -1.058 RESID 52 (D): CA 53.716 53.716 56.761 -3.045 RESID 52 (D): CB 40.399 40.399 40.125 0.274 RESID 52 (D): H 8.410 8.410 8.812 -0.402 RESID 53 (A): N 123.582 123.582 122.172 1.410 RESID 53 (A): HA 3.932 3.932 4.007 -0.075 RESID 53 (A): C 179.208 179.208 179.133 0.075 RESID 53 (A): CA 55.267 55.267 55.039 0.228 RESID 53 (A): CB 19.157 19.157 18.344 0.813 RESID 53 (A): H 7.755 7.755 7.405 0.350 RESID 54 (V): N 116.235 116.235 118.260 -2.025 RESID 54 (V): HA 3.455 3.455 3.734 -0.279 RESID 54 (V): C 176.432 176.432 177.106 -0.674 RESID 54 (V): CA 66.244 66.244 65.935 0.309 RESID 54 (V): CB 30.764 30.764 31.206 -0.442 RESID 54 (V): H 8.300 8.300 7.809 0.491 RESID 55 (D): N 120.594 120.594 120.249 0.345 RESID 55 (D): HA 4.155 4.155 4.381 -0.226 RESID 55 (D): CA 57.584 57.584 57.703 -0.118 RESID 55 (D): CB 40.830 40.830 40.159 0.671 RESID 55 (D): H 7.684 7.684 7.806 -0.122 RESID 56 (K): N 119.178 119.178 120.225 -1.047 RESID 56 (K): HA 3.928 3.928 4.048 -0.120 RESID 56 (K): C 178.697 178.697 179.299 -0.602 RESID 56 (K): CA 59.503 59.503 59.472 0.031 RESID 56 (K): CB 32.290 32.290 32.537 -0.247 RESID 56 (K): H 7.638 7.638 8.047 -0.409 RESID 57 (V): N 119.870 119.870 119.253 0.617 RESID 57 (V): HA 3.724 3.724 3.755 -0.031 RESID 57 (V): C 177.558 177.558 178.302 -0.744 RESID 57 (V): CA 65.926 65.926 66.635 -0.709 RESID 57 (V): CB 31.147 31.147 31.679 -0.532 RESID 57 (V): H 7.928 7.928 8.283 -0.355 RESID 58 (M): N 118.736 118.736 118.741 -0.005 RESID 58 (M): HA 3.928 3.928 4.222 -0.294 RESID 58 (M): C 177.021 177.021 177.805 -0.784 RESID 58 (M): CA 58.534 58.534 58.649 -0.115 RESID 58 (M): CB 32.065 32.065 32.163 -0.098 RESID 58 (M): H 8.443 8.443 8.425 0.018 RESID 59 (K): N 116.214 116.214 119.205 -2.991 RESID 59 (K): HA 3.968 3.968 3.939 0.029 RESID 59 (K): C 178.893 178.893 178.561 0.332 RESID 59 (K): CA 58.866 58.866 59.592 -0.726 RESID 59 (K): CB 32.065 32.065 31.983 0.082 RESID 59 (K): H 7.629 7.629 8.481 -0.852 RESID 60 (E): N 117.288 117.288 118.152 -0.864 RESID 60 (E): HA 4.035 4.035 4.097 -0.062 RESID 60 (E): C 178.173 178.173 178.408 -0.235 RESID 60 (E): CA 58.229 58.229 58.490 -0.261 RESID 60 (E): CB 29.806 29.806 29.874 -0.068 RESID 60 (E): H 7.599 7.599 7.465 0.135 RESID 61 (L): N 116.163 116.163 116.772 -0.609 RESID 61 (L): HA 4.370 4.370 4.151 0.220 RESID 61 (L): C 178.893 178.893 177.842 1.051 RESID 61 (L): CA 55.239 55.239 56.316 -1.077 RESID 61 (L): CB 43.941 43.941 42.314 1.627 RESID 61 (L): H 8.060 8.060 7.220 0.840 RESID 62 (D): N 116.934 116.934 118.519 -1.585 RESID 62 (D): HA 4.666 4.666 4.835 -0.169 RESID 62 (D): CA 53.245 53.245 53.780 -0.535 RESID 62 (D): CB 39.009 39.009 39.984 -0.976 RESID 62 (D): H 8.012 8.012 8.011 0.001 RESID 63 (E): N 129.388 129.388 126.528 2.860 RESID 63 (E): HA 4.022 4.022 4.008 0.014 RESID 63 (E): C 177.519 177.519 177.982 -0.463 RESID 63 (E): CA 58.672 58.672 58.934 -0.262 RESID 63 (E): CB 30.507 30.507 29.907 0.601 RESID 63 (E): H 8.356 8.356 8.445 -0.089 RESID 64 (N): N 112.751 112.751 116.624 -3.873 RESID 64 (N): HA 4.733 4.733 4.528 0.205 RESID 64 (N): C 176.498 176.498 176.149 0.349 RESID 64 (N): CA 51.889 51.889 54.383 -2.494 RESID 64 (N): CB 37.172 37.172 38.926 -1.754 RESID 64 (N): H 7.997 7.997 7.866 0.131 RESID 65 (G): N 109.265 109.265 106.995 2.270 RESID 65 (G): CA 47.403 47.403 45.548 1.855 RESID 65 (G): H 7.552 7.552 8.315 -0.763 RESID 66 (D): N 119.331 119.331 121.127 -1.796 RESID 66 (D): HA 4.532 4.532 4.581 -0.049 RESID 66 (D): CA 53.190 53.190 53.119 0.071 RESID 66 (D): CB 40.243 40.243 40.890 -0.647 RESID 66 (D): H 8.124 8.124 8.016 0.108 RESID 67 (G): N 113.348 113.348 109.521 3.827 RESID 67 (G): CA 45.604 45.604 45.604 0.000 RESID 67 (G): H 10.285 10.285 9.357 0.928 RESID 68 (E): N 117.060 117.060 118.637 -1.577 RESID 68 (E): HA 4.801 4.801 4.805 -0.004 RESID 68 (E): C 175.176 175.176 174.989 0.187 RESID 68 (E): CA 54.510 54.510 54.923 -0.414 RESID 68 (E): CB 36.223 36.223 32.973 3.250 RESID 68 (E): H 7.732 7.732 7.674 0.058 RESID 69 (V): N 125.264 125.264 121.133 4.131 RESID 69 (V): HA 5.240 5.240 4.752 0.488 RESID 69 (V): C 175.961 175.961 174.869 1.092 RESID 69 (V): CA 61.144 61.144 60.975 0.169 RESID 69 (V): CB 33.685 33.685 34.122 -0.437 RESID 69 (V): H 9.392 9.392 8.724 0.668 RESID 70 (D): N 129.378 129.378 125.436 3.942 RESID 70 (D): HA 5.161 5.161 5.041 0.120 RESID 70 (D): C 175.032 175.032 176.942 -1.910 RESID 70 (D): CA 52.415 52.415 52.044 0.371 RESID 70 (D): CB 41.839 41.839 43.555 -1.716 RESID 70 (D): H 9.112 9.112 8.842 0.270 RESID 71 (F): N 118.452 118.452 123.448 -4.996 RESID 71 (F): HA 2.913 2.913 3.107 -0.194 RESID 71 (F): C 176.576 176.576 176.793 -0.217 RESID 71 (F): CA 63.434 63.434 60.768 2.666 RESID 71 (F): CB 39.231 39.231 38.797 0.434 RESID 71 (F): H 8.948 8.948 8.592 0.356 RESID 72 (Q): N 116.934 116.934 117.686 -0.752 RESID 72 (Q): HA 3.688 3.688 3.828 -0.140 RESID 72 (Q): C 178.056 178.056 178.268 -0.212 RESID 72 (Q): CA 59.593 59.593 59.745 -0.152 RESID 72 (Q): CB 28.164 28.164 27.884 0.280 RESID 72 (Q): H 8.012 8.012 8.734 -0.722 RESID 73 (E): N 120.208 120.208 120.341 -0.133 RESID 73 (E): HA 4.066 4.066 4.046 0.020 RESID 73 (E): CA 58.506 58.506 59.565 -1.059 RESID 73 (E): CB 30.117 30.117 29.427 0.690 RESID 73 (E): H 8.308 8.308 7.649 0.659 RESID 74 (Y): N 121.623 121.623 121.590 0.033 RESID 74 (Y): HA 4.089 4.089 4.174 -0.085 RESID 74 (Y): C 176.485 176.485 177.611 -1.126 RESID 74 (Y): CA 59.475 59.475 61.776 -2.301 RESID 74 (Y): CB 38.006 38.006 38.721 -0.715 RESID 74 (Y): H 8.339 8.339 8.621 -0.282 RESID 75 (V): N 120.827 120.827 119.944 0.883 RESID 75 (V): HA 2.874 2.874 3.681 -0.807 RESID 75 (V): C 176.563 176.563 177.673 -1.110 RESID 75 (V): CA 66.354 66.354 66.962 -0.608 RESID 75 (V): CB 30.651 30.651 31.741 -1.090 RESID 75 (V): H 8.088 8.088 8.384 -0.296 RESID 76 (V): N 120.216 120.216 118.129 2.087 RESID 76 (V): HA 3.415 3.415 3.683 -0.268 RESID 76 (V): C 178.645 178.645 177.441 1.204 RESID 76 (V): CA 66.858 66.858 66.475 0.383 RESID 76 (V): CB 31.300 31.300 31.254 0.046 RESID 76 (V): H 7.132 7.132 7.960 -0.828 RESID 77 (L): N 120.900 120.900 121.565 -0.665 RESID 77 (L): HA 4.028 4.028 3.942 0.086 RESID 77 (L): C 177.362 177.362 178.403 -1.041 RESID 77 (L): CA 57.675 57.675 58.164 -0.489 RESID 77 (L): CB 40.555 40.555 41.446 -0.891 RESID 77 (L): H 6.860 6.860 7.941 -1.081 RESID 78 (V): N 116.991 116.991 115.712 1.279 RESID 78 (V): HA 3.123 3.123 3.438 -0.315 RESID 78 (V): C 179.142 179.142 177.873 1.269 RESID 78 (V): CA 66.828 66.828 65.880 0.948 RESID 78 (V): CB 31.301 31.301 30.520 0.781 RESID 78 (V): H 7.519 7.519 7.986 -0.467 RESID 79 (A): N 124.679 124.679 123.694 0.985 RESID 79 (A): HA 3.687 3.687 3.985 -0.298 RESID 79 (A): C 178.213 178.213 179.025 -0.812 RESID 79 (A): CA 56.008 56.008 54.924 1.084 RESID 79 (A): CB 17.817 17.817 18.323 -0.506 RESID 79 (A): H 8.964 8.964 8.225 0.739 RESID 80 (A): N 120.376 120.376 121.467 -1.091 RESID 80 (A): HA 4.034 4.034 4.040 -0.006 RESID 80 (A): C 181.852 181.852 179.577 2.275 RESID 80 (A): CA 55.283 55.283 54.965 0.318 RESID 80 (A): CB 17.800 17.800 18.302 -0.502 RESID 80 (A): H 7.794 7.794 8.346 -0.552 RESID 81 (L): N 119.275 119.275 118.471 0.804 RESID 81 (L): HA 4.040 4.040 3.929 0.111 RESID 81 (L): C 179.168 179.168 179.239 -0.071 RESID 81 (L): CA 57.345 57.345 57.725 -0.380 RESID 81 (L): CB 41.645 41.645 40.782 0.863 RESID 81 (L): H 8.494 8.494 8.235 0.259 RESID 82 (T): N 119.781 119.781 116.237 3.544 RESID 82 (T): HA 3.800 3.800 3.875 -0.075 RESID 82 (T): CA 68.473 68.473 66.823 1.651 RESID 82 (T): CB 67.796 67.796 68.184 -0.388 RESID 82 (T): H 8.418 8.418 7.889 0.529 RESID 83 (V): N 122.419 122.419 121.104 1.315 RESID 83 (V): HA 3.702 3.702 3.672 0.030 RESID 83 (V): C 177.781 177.781 176.917 0.864 RESID 83 (V): CA 67.311 67.311 65.819 1.492 RESID 83 (V): CB 31.675 31.675 31.387 0.288 RESID 83 (V): H 8.164 8.164 8.086 0.078 RESID 84 (A): N 121.470 121.470 121.388 0.082 RESID 84 (A): HA 4.148 4.148 3.889 0.259 RESID 84 (A): C 180.032 180.032 178.483 1.549 RESID 84 (A): CA 55.105 55.105 55.039 0.066 RESID 84 (A): CB 17.798 17.798 17.670 0.128 RESID 84 (A): H 7.877 7.877 8.287 -0.410 RESID 85 (C): N 117.473 117.473 118.466 -0.993 RESID 85 (C): HA 4.424 4.424 3.996 0.428 RESID 85 (C): C 176.092 176.092 176.764 -0.672 RESID 85 (C): CA 57.980 57.980 62.932 -4.952 RESID 85 (C): CB 40.555 40.555 25.986 14.569 RESID 85 (C): H 8.370 8.370 8.152 0.218 RESID 86 (N): N 119.886 119.886 118.795 1.091 RESID 86 (N): HA 4.236 4.236 4.476 -0.240 RESID 86 (N): CA 57.260 57.260 56.794 0.466 RESID 86 (N): CB 39.678 39.678 38.438 1.240 RESID 87 (N): N 117.136 117.136 118.926 -1.790 RESID 87 (N): HA 4.400 4.400 4.654 -0.254 RESID 87 (N): CA 55.032 55.032 56.107 -1.075 RESID 87 (N): CB 37.829 37.829 38.335 -0.506 RESID 87 (N): H 8.136 8.136 8.399 -0.263 RESID 88 (F): N 119.001 119.001 118.891 0.110 RESID 88 (F): HA 4.290 4.290 4.360 -0.070 RESID 88 (F): CA 59.697 59.697 59.929 -0.232 RESID 88 (F): CB 39.206 39.206 38.443 0.763 RESID 88 (F): H 7.865 7.865 8.205 -0.340 RESID 89 (F): N 118.050 118.050 118.137 -0.087 RESID 89 (F): HA 4.210 4.210 4.216 -0.006 RESID 89 (F): CA 59.500 59.500 60.752 -1.252 RESID 89 (F): CB 39.487 39.487 39.615 -0.129 RESID 89 (F): H 7.924 7.924 8.219 -0.295 RESID 90 (W): N 119.104 119.104 120.072 -0.968 RESID 90 (W): HA 4.476 4.476 4.462 0.014 RESID 90 (W): CA 57.688 57.688 58.743 -1.055 RESID 90 (W): CB 29.494 29.494 30.483 -0.989 RESID 90 (W): H 7.848 7.848 8.205 -0.357 RESID 91 (E): N 120.457 120.457 118.173 2.284 RESID 91 (E): HA 4.129 4.129 4.559 -0.430 RESID 91 (E): CA 57.039 57.039 55.331 1.708 RESID 91 (E): CB 30.033 30.033 31.308 -1.275 RESID 91 (E): H 7.816 7.816 8.168 -0.352 RESID 92 (N): N 125.418 125.418 121.287 4.131 RESID 92 (N): HA 4.410 4.410 4.411 -0.001 RESID 92 (N): CA 54.731 54.731 54.938 -0.207 RESID 92 (N): CB 41.074 41.074 38.562 2.512 RESID 92 (N): H 7.846 7.846 8.608 -0.762 N HA C CA CB H RESID 3 (E): -3.729 0.027 1.313 1.224 -0.137 0.397 RESID 4 (L): 0.489 0.038 ----- 0.204 0.419 1.097 RESID 5 (E): 0.339 -0.057 0.563 0.814 0.281 0.108 RESID 6 (T): 0.383 -0.014 ----- 0.043 0.181 0.197 RESID 7 (A): 1.426 0.065 ----- 0.551 -0.192 -0.012 RESID 8 (M): -0.802 -0.194 -0.966 1.229 1.641 0.049 RESID 9 (E): -0.644 -0.222 -0.325 0.404 0.406 -0.349 RESID 10 (T): 0.114 -0.028 ----- 0.229 -0.505 0.167 RESID 11 (L): -2.002 -0.130 1.935 0.878 0.252 -0.145 RESID 12 (I): -0.805 0.138 ----- -0.092 1.728 -0.758 RESID 13 (N): 3.325 0.013 0.663 0.213 -0.183 0.633 RESID 14 (V): 3.146 -0.012 -0.149 0.258 0.041 0.736 RESID 15 (F): -4.835 -0.119 0.583 0.805 0.618 -1.474 RESID 16 (H): -4.597 0.930 ----- -0.578 -0.713 -0.843 RESID 17 (A): 1.351 0.249 -0.761 -0.767 -0.299 0.125 RESID 18 (H): -2.680 0.202 -2.029 -2.105 2.628 -1.200 RESID 19 (S): -1.222 -0.487 ----- 0.378 -1.002 0.392 RESID 20 (G): 2.978 ----- ----- -0.361 ----- 0.258 RESID 21 (K): 1.531 0.040 0.041 1.145 0.044 -0.214 RESID 22 (E): -1.417 0.270 0.231 -0.960 0.286 1.633 RESID 23 (G): ----- ----- ----- 0.614 ----- ----- RESID 25 (K): ----- 0.341 ----- -0.934 -1.293 ----- RESID 26 (Y): 5.036 -0.100 -1.375 -1.637 0.198 1.442 RESID 27 (K): -5.217 0.153 -0.139 0.103 2.264 -0.876 RESID 28 (L): -2.213 0.194 ----- -0.442 -2.848 0.322 RESID 29 (S): 1.137 -0.216 -0.877 -0.027 0.583 1.770 RESID 30 (K): -5.190 -0.082 -0.570 0.602 -0.435 -0.308 RESID 31 (K): 0.467 -0.162 ----- 0.003 1.472 -0.141 RESID 32 (E): -0.217 -0.230 ----- -0.463 1.150 -0.645 RESID 33 (L): 1.823 -0.149 -1.129 -0.732 0.401 0.414 RESID 34 (K): -0.141 -0.267 ----- 1.210 0.093 -0.164 RESID 35 (E): -2.066 -0.127 -0.082 0.514 -0.882 -0.063 RESID 36 (L): 2.383 -0.364 ----- 2.498 0.228 0.161 RESID 37 (L): 1.041 -0.242 ----- 0.246 0.894 0.343 RESID 38 (Q): -1.837 -0.280 -0.524 -0.092 0.197 0.843 RESID 39 (T): 0.448 0.016 0.625 0.400 0.911 -0.314 RESID 40 (E): -2.866 0.287 0.970 -0.380 0.666 0.307 RESID 41 (L): 0.120 0.356 ----- -1.377 0.565 -0.490 RESID 42 (S): -1.527 -0.405 0.063 1.040 -1.282 -0.675 RESID 43 (G): 0.779 ----- ----- -0.827 ----- 0.074 RESID 44 (F): 2.955 0.090 -0.559 -1.285 0.958 -0.114 RESID 45 (L): 0.877 -0.240 ----- -0.526 0.534 0.357 RESID 46 (D): -0.049 0.048 ----- -1.236 -0.327 -0.181 RESID 47 (A): 0.998 0.015 ----- -0.992 -0.276 0.045 RESID 48 (Q): -1.365 -0.321 -0.220 0.696 -0.084 0.057 RESID 49 (K): ----- 0.026 ----- -1.119 -0.401 ----- RESID 50 (D): -0.302 -0.118 ----- -0.219 0.461 0.023 RESID 51 (V): 0.580 0.110 ----- -1.128 0.083 -0.185 RESID 52 (D): 0.546 0.381 -1.058 -3.045 0.274 -0.402 RESID 53 (A): 1.410 -0.075 0.075 0.228 0.813 0.350 RESID 54 (V): -2.025 -0.279 -0.674 0.309 -0.442 0.491 RESID 55 (D): 0.345 -0.226 ----- -0.118 0.671 -0.122 RESID 56 (K): -1.047 -0.120 -0.602 0.031 -0.247 -0.409 RESID 57 (V): 0.617 -0.031 -0.744 -0.709 -0.532 -0.355 RESID 58 (M): -0.005 -0.294 -0.784 -0.115 -0.098 0.018 RESID 59 (K): -2.991 0.029 0.332 -0.726 0.082 -0.852 RESID 60 (E): -0.864 -0.062 -0.235 -0.261 -0.068 0.135 RESID 61 (L): -0.609 0.220 1.051 -1.077 1.627 0.840 RESID 62 (D): -1.585 -0.169 ----- -0.535 -0.976 0.001 RESID 63 (E): 2.860 0.014 -0.463 -0.262 0.601 -0.089 RESID 64 (N): -3.873 0.205 0.349 -2.494 -1.754 0.131 RESID 65 (G): 2.270 ----- ----- 1.855 ----- -0.763 RESID 66 (D): -1.796 -0.049 ----- 0.071 -0.647 0.108 RESID 67 (G): 3.827 ----- ----- 0.000 ----- 0.928 RESID 68 (E): -1.577 -0.004 0.187 -0.414 3.250 0.058 RESID 69 (V): 4.131 0.488 1.092 0.169 -0.437 0.668 RESID 70 (D): 3.942 0.120 -1.910 0.371 -1.716 0.270 RESID 71 (F): -4.996 -0.194 -0.217 2.666 0.434 0.356 RESID 72 (Q): -0.752 -0.140 -0.212 -0.152 0.280 -0.722 RESID 73 (E): -0.133 0.020 ----- -1.059 0.690 0.659 RESID 74 (Y): 0.033 -0.085 -1.126 -2.301 -0.715 -0.282 RESID 75 (V): 0.883 -0.807 -1.110 -0.608 -1.090 -0.296 RESID 76 (V): 2.087 -0.268 1.204 0.383 0.046 -0.828 RESID 77 (L): -0.665 0.086 -1.041 -0.489 -0.891 -1.081 RESID 78 (V): 1.279 -0.315 1.269 0.948 0.781 -0.467 RESID 79 (A): 0.985 -0.298 -0.812 1.084 -0.506 0.739 RESID 80 (A): -1.091 -0.006 2.275 0.318 -0.502 -0.552 RESID 81 (L): 0.804 0.111 -0.071 -0.380 0.863 0.259 RESID 82 (T): 3.544 -0.075 ----- 1.651 -0.388 0.529 RESID 83 (V): 1.315 0.030 0.864 1.492 0.288 0.078 RESID 84 (A): 0.082 0.259 1.549 0.066 0.128 -0.410 RESID 85 (C): -0.993 0.428 -0.672 -4.952 14.569 0.218 RESID 86 (N): 1.091 -0.240 ----- 0.466 1.240 ----- RESID 87 (N): -1.790 -0.254 ----- -1.075 -0.506 -0.263 RESID 88 (F): 0.110 -0.070 ----- -0.232 0.763 -0.340 RESID 89 (F): -0.087 -0.006 ----- -1.252 -0.129 -0.295 RESID 90 (W): -0.968 0.014 ----- -1.055 -0.989 -0.357 RESID 91 (E): 2.284 -0.430 ----- 1.708 -1.275 -0.352 RESID 92 (N): 4.131 -0.001 ----- -0.207 2.512 -0.762 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 86 Average Difference: 0.015 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 95 Average Difference: -0.001 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 51 Average Difference: 0.082 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 90 Average Difference: 0.129 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.857 ppm Count: 85 Average Difference: -0.299 +/- 1.844 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 85 Average Difference: 0.004 +/- 0.590 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.590 0.167 RESID 2 (S): CA 57.482 57.482 58.060 -0.579 RESID 2 (S): CB 64.893 64.893 65.402 -0.509 RESID 3 (E): N 123.948 123.948 121.757 2.191 RESID 3 (E): HA 4.125 4.125 4.073 0.052 RESID 3 (E): C 179.443 179.443 179.221 0.222 RESID 3 (E): CA 60.300 60.300 59.281 1.019 RESID 3 (E): CB 29.572 29.572 29.502 0.070 RESID 3 (E): H 9.442 9.442 8.921 0.521 RESID 4 (L): N 120.236 120.236 121.047 -0.811 RESID 4 (L): HA 4.075 4.075 4.026 0.049 RESID 4 (L): CA 58.091 58.091 57.516 0.575 RESID 4 (L): CB 42.502 42.502 41.718 0.784 RESID 4 (L): H 8.907 8.907 8.004 0.903 RESID 5 (E): N 119.034 119.034 119.074 -0.040 RESID 5 (E): HA 3.968 3.968 4.036 -0.068 RESID 5 (E): C 179.234 179.234 178.847 0.387 RESID 5 (E): CA 60.140 60.140 59.425 0.715 RESID 5 (E): CB 29.416 29.416 29.314 0.102 RESID 5 (E): H 8.296 8.296 7.731 0.565 RESID 6 (T): N 116.586 116.586 116.268 0.318 RESID 6 (T): HA 4.008 4.008 4.086 -0.078 RESID 6 (T): CA 66.397 66.397 66.526 -0.129 RESID 6 (T): CB 68.595 68.595 68.408 0.187 RESID 6 (T): H 8.282 8.282 8.115 0.167 RESID 7 (A): N 126.275 126.275 124.866 1.409 RESID 7 (A): HA 4.183 4.183 4.117 0.066 RESID 7 (A): CA 55.613 55.613 55.074 0.539 RESID 7 (A): CB 17.940 17.940 18.136 -0.196 RESID 7 (A): H 8.141 8.141 8.176 -0.035 RESID 8 (M): N 117.071 117.071 118.019 -0.948 RESID 8 (M): HA 3.834 3.834 4.003 -0.169 RESID 8 (M): C 177.846 177.846 178.824 -0.978 RESID 8 (M): CA 60.757 60.757 59.692 1.065 RESID 8 (M): CB 34.012 34.012 32.487 1.524 RESID 8 (M): H 8.269 8.269 8.240 0.029 RESID 9 (E): N 117.667 117.667 118.786 -1.119 RESID 9 (E): HA 3.928 3.928 4.071 -0.143 RESID 9 (E): C 178.933 178.933 179.079 -0.146 RESID 9 (E): CA 59.863 59.863 59.756 0.107 RESID 9 (E): CB 29.261 29.261 29.460 -0.200 RESID 9 (E): H 8.105 8.105 8.458 -0.353 RESID 10 (T): N 118.326 118.326 117.995 0.331 RESID 10 (T): HA 4.075 4.075 4.088 -0.013 RESID 10 (T): CA 67.311 67.311 67.219 0.092 RESID 10 (T): CB 67.934 67.934 68.407 -0.473 RESID 10 (T): H 8.407 8.407 8.228 0.179 RESID 11 (L): N 119.765 119.765 121.763 -1.998 RESID 11 (L): HA 3.928 3.928 4.062 -0.134 RESID 11 (L): C 180.896 180.896 178.963 1.933 RESID 11 (L): CA 59.281 59.281 58.406 0.875 RESID 11 (L): CB 41.600 41.600 41.350 0.250 RESID 11 (L): H 8.131 8.131 8.285 -0.154 RESID 12 (I): N 119.540 119.540 120.355 -0.815 RESID 12 (I): HA 3.955 3.955 3.834 0.121 RESID 12 (I): CA 65.732 65.732 65.826 -0.094 RESID 12 (I): CB 39.386 39.386 37.664 1.722 RESID 12 (I): H 7.715 7.715 8.481 -0.766 RESID 13 (N): N 121.587 121.587 118.875 2.712 RESID 13 (N): HA 4.531 4.531 4.553 -0.022 RESID 13 (N): C 178.867 178.867 178.253 0.614 RESID 13 (N): CA 56.429 56.429 56.206 0.223 RESID 13 (N): CB 38.062 38.062 38.270 -0.208 RESID 13 (N): H 9.040 9.040 8.518 0.522 RESID 14 (V): N 120.603 120.603 117.906 2.697 RESID 14 (V): HA 3.807 3.807 3.861 -0.054 RESID 14 (V): C 177.113 177.113 177.278 -0.165 RESID 14 (V): CA 66.508 66.508 66.081 0.427 RESID 14 (V): CB 31.597 31.597 31.255 0.342 RESID 14 (V): H 8.954 8.954 8.223 0.731 RESID 15 (F): N 117.585 117.585 121.202 -3.617 RESID 15 (F): HA 3.459 3.459 3.610 -0.151 RESID 15 (F): C 177.257 177.257 176.580 0.677 RESID 15 (F): CA 62.576 62.576 61.911 0.665 RESID 15 (F): CB 39.052 39.052 38.585 0.467 RESID 15 (F): H 6.956 6.956 8.316 -1.360 RESID 16 (H): N 115.204 115.204 119.806 -4.602 RESID 16 (H): HA 4.839 4.839 3.859 0.980 RESID 16 (H): CA 58.478 58.478 59.643 -1.165 RESID 16 (H): CB 28.920 28.920 30.019 -1.099 RESID 16 (H): H 7.736 7.736 8.561 -0.825 RESID 17 (A): N 123.201 123.201 122.135 1.066 RESID 17 (A): HA 4.036 4.036 3.882 0.154 RESID 17 (A): C 178.867 178.867 179.675 -0.808 RESID 17 (A): CA 54.145 54.145 54.946 -0.800 RESID 17 (A): CB 17.661 17.661 18.003 -0.342 RESID 17 (A): H 8.066 8.066 8.006 0.060 RESID 18 (H): N 113.974 113.974 116.614 -2.640 RESID 18 (H): HA 4.372 4.372 4.185 0.187 RESID 18 (H): C 175.568 175.568 177.578 -2.010 RESID 18 (H): CA 57.413 57.413 59.503 -2.090 RESID 18 (H): CB 32.753 32.753 30.125 2.628 RESID 18 (H): H 7.047 7.047 8.255 -1.208 RESID 19 (S): N 113.745 113.745 115.130 -1.385 RESID 19 (S): HA 3.658 3.658 4.114 -0.456 RESID 19 (S): CA 61.247 61.247 60.824 0.423 RESID 19 (S): CB 61.323 61.323 62.184 -0.861 RESID 19 (S): H 8.470 8.470 8.072 0.398 RESID 20 (G): N 111.711 111.711 108.803 2.908 RESID 20 (G): CA 45.382 45.382 45.834 -0.452 RESID 20 (G): H 7.739 7.739 7.461 0.278 RESID 21 (K): N 122.328 122.328 120.819 1.509 RESID 21 (K): HA 3.914 3.914 3.891 0.023 RESID 21 (K): C 177.192 177.192 177.155 0.037 RESID 21 (K): CA 59.337 59.337 58.205 1.132 RESID 21 (K): CB 32.688 32.688 32.663 0.025 RESID 21 (K): H 7.200 7.200 7.427 -0.227 RESID 22 (E): N 115.975 115.975 117.398 -1.423 RESID 22 (E): HA 4.657 4.657 4.385 0.272 RESID 22 (E): C 175.882 175.882 175.642 0.240 RESID 22 (E): CA 54.104 54.104 55.071 -0.967 RESID 22 (E): CB 33.003 33.003 32.707 0.296 RESID 22 (E): H 9.369 9.369 7.732 1.637 RESID 23 (G): CA 45.836 45.836 45.202 0.634 RESID 25 (K): HA 4.276 4.276 3.872 0.404 RESID 25 (K): CA 57.980 57.980 58.466 -0.486 RESID 25 (K): CB 31.208 31.208 32.426 -1.218 RESID 26 (Y): N 119.825 119.825 114.600 5.225 RESID 26 (Y): HA 4.705 4.705 4.802 -0.097 RESID 26 (Y): C 173.696 173.696 174.659 -0.963 RESID 26 (Y): CA 56.180 56.180 57.192 -1.012 RESID 26 (Y): CB 38.049 38.049 38.366 -0.317 RESID 26 (Y): H 9.414 9.414 7.687 1.727 RESID 27 (K): N 114.922 114.922 120.175 -5.253 RESID 27 (K): HA 5.120 5.120 4.949 0.171 RESID 27 (K): C 174.678 174.678 174.554 0.124 RESID 27 (K): CA 54.990 54.990 54.937 0.053 RESID 27 (K): CB 38.841 38.841 36.654 2.187 RESID 27 (K): H 7.107 7.107 7.980 -0.873 RESID 28 (L): N 125.976 125.976 129.072 -3.096 RESID 28 (L): HA 5.184 5.184 5.015 0.169 RESID 28 (L): CA 52.775 52.775 52.745 0.030 RESID 28 (L): CB 43.037 43.037 46.134 -3.097 RESID 28 (L): H 9.757 9.757 9.409 0.348 RESID 29 (S): N 121.025 121.025 121.106 -0.081 RESID 29 (S): HA 4.558 4.558 4.806 -0.248 RESID 29 (S): C 174.338 174.338 175.436 -1.098 RESID 29 (S): CA 56.208 56.208 56.826 -0.618 RESID 29 (S): CB 65.480 65.480 65.889 -0.409 RESID 29 (S): H 9.908 9.908 8.202 1.706 RESID 30 (K): N 120.385 120.385 122.992 -2.607 RESID 30 (K): HA 3.847 3.847 3.869 -0.022 RESID 30 (K): C 177.859 177.859 178.635 -0.776 RESID 30 (K): CA 61.302 61.302 61.015 0.287 RESID 30 (K): CB 32.011 32.011 32.447 -0.436 RESID 30 (K): H 8.845 8.845 9.164 -0.319 RESID 31 (K): N 118.358 118.358 116.885 1.473 RESID 31 (K): HA 3.901 3.901 4.048 -0.147 RESID 31 (K): CA 59.613 59.613 59.140 0.473 RESID 31 (K): CB 32.999 32.999 31.838 1.161 RESID 31 (K): H 7.924 7.924 8.309 -0.385 RESID 32 (E): N 119.355 119.355 120.354 -0.999 RESID 32 (E): HA 3.901 3.901 4.101 -0.200 RESID 32 (E): CA 58.838 58.838 59.117 -0.279 RESID 32 (E): CB 30.663 30.663 29.734 0.929 RESID 32 (E): H 7.502 7.502 7.535 -0.033 RESID 33 (L): N 119.533 119.533 117.599 1.934 RESID 33 (L): HA 3.908 3.908 4.066 -0.158 RESID 33 (L): C 177.571 177.571 178.685 -1.114 RESID 33 (L): CA 57.775 57.775 58.522 -0.747 RESID 33 (L): CB 41.489 41.489 41.105 0.384 RESID 33 (L): H 9.076 9.076 8.650 0.426 RESID 34 (K): N 119.251 119.251 119.104 0.147 RESID 34 (K): HA 3.646 3.646 3.922 -0.276 RESID 34 (K): CA 60.583 60.583 59.386 1.197 RESID 34 (K): CB 32.065 32.065 31.895 0.169 RESID 34 (K): H 8.262 8.262 8.378 -0.116 RESID 35 (E): N 117.642 117.642 119.603 -1.961 RESID 35 (E): HA 3.995 3.995 4.102 -0.107 RESID 35 (E): C 178.776 178.776 178.848 -0.072 RESID 35 (E): CA 59.586 59.586 59.081 0.505 RESID 35 (E): CB 28.949 28.949 29.786 -0.837 RESID 35 (E): H 7.742 7.742 7.792 -0.050 RESID 36 (L): N 124.753 124.753 122.316 2.437 RESID 36 (L): HA 2.696 2.696 3.096 -0.400 RESID 36 (L): CA 59.697 59.697 57.222 2.475 RESID 36 (L): CB 41.968 41.968 41.781 0.187 RESID 36 (L): H 8.304 8.304 8.111 0.193 RESID 37 (L): N 119.058 119.058 118.086 0.972 RESID 37 (L): HA 3.727 3.727 3.981 -0.254 RESID 37 (L): CA 58.312 58.312 58.066 0.245 RESID 37 (L): CB 41.800 41.800 40.918 0.882 RESID 37 (L): H 8.684 8.684 8.332 0.352 RESID 38 (Q): N 114.728 114.728 116.902 -2.174 RESID 38 (Q): HA 3.941 3.941 4.194 -0.253 RESID 38 (Q): C 177.584 177.584 178.517 -0.933 RESID 38 (Q): CA 58.478 58.478 58.837 -0.359 RESID 38 (Q): CB 29.027 29.027 28.877 0.150 RESID 38 (Q): H 8.510 8.510 7.670 0.840 RESID 39 (T): N 110.419 110.419 110.732 -0.313 RESID 39 (T): HA 4.238 4.238 4.170 0.068 RESID 39 (T): C 176.341 176.341 175.984 0.357 RESID 39 (T): CA 64.874 64.874 64.906 -0.032 RESID 39 (T): CB 69.919 69.919 68.966 0.953 RESID 39 (T): H 7.863 7.863 8.014 -0.151 RESID 40 (E): N 117.514 117.514 120.202 -2.688 RESID 40 (E): HA 4.753 4.753 4.501 0.252 RESID 40 (E): C 177.807 177.807 176.800 1.007 RESID 40 (E): CA 56.482 56.482 57.126 -0.644 RESID 40 (E): CB 31.789 31.789 31.053 0.736 RESID 40 (E): H 8.468 8.468 8.120 0.348 RESID 41 (L): N 121.141 121.141 121.437 -0.296 RESID 41 (L): HA 5.013 5.013 4.625 0.388 RESID 41 (L): CA 52.830 52.830 54.498 -1.669 RESID 41 (L): CB 43.623 43.623 43.070 0.553 RESID 41 (L): H 7.682 7.682 8.195 -0.513 RESID 42 (S): N 116.557 116.557 118.213 -1.656 RESID 42 (S): HA 4.055 4.055 4.510 -0.455 RESID 42 (S): C 176.537 176.537 176.532 0.005 RESID 42 (S): CA 61.552 61.552 60.418 1.134 RESID 42 (S): CB 62.783 62.783 64.147 -1.364 RESID 42 (S): H 8.186 8.186 8.807 -0.622 RESID 43 (G): N 111.517 111.517 111.264 0.253 RESID 43 (G): CA 46.047 46.047 47.241 -1.194 RESID 43 (G): H 8.880 8.880 8.645 0.235 RESID 44 (F): N 122.405 122.405 120.297 2.108 RESID 44 (F): HA 4.357 4.357 4.239 0.118 RESID 44 (F): C 176.851 176.851 177.338 -0.487 RESID 44 (F): CA 59.835 59.835 61.506 -1.671 RESID 44 (F): CB 39.620 39.620 38.518 1.102 RESID 44 (F): H 7.972 7.972 7.866 0.106 RESID 45 (L): N 119.444 119.444 118.852 0.592 RESID 45 (L): HA 3.929 3.929 4.156 -0.227 RESID 45 (L): CA 56.263 56.263 56.614 -0.351 RESID 45 (L): CB 41.957 41.957 41.352 0.605 RESID 45 (L): H 8.148 8.148 7.759 0.389 RESID 46 (D): N 120.023 120.023 120.010 0.013 RESID 46 (D): HA 4.376 4.376 4.330 0.046 RESID 46 (D): CA 55.682 55.682 56.641 -0.959 RESID 46 (D): CB 40.788 40.788 40.688 0.100 RESID 46 (D): H 8.307 8.307 8.496 -0.189 RESID 47 (A): N 121.156 121.156 122.356 -1.200 RESID 47 (A): HA 4.156 4.156 4.034 0.122 RESID 47 (A): CA 52.913 52.913 54.548 -1.635 RESID 47 (A): CB 18.654 18.654 18.105 0.549 RESID 47 (A): H 7.606 7.606 7.920 -0.314 RESID 48 (Q): N 116.408 116.408 117.420 -1.012 RESID 48 (Q): HA 4.136 4.136 4.152 -0.016 RESID 48 (Q): C 175.882 175.882 176.202 -0.320 RESID 48 (Q): CA 55.362 55.362 56.153 -0.791 RESID 48 (Q): CB 28.482 28.482 28.765 -0.283 RESID 48 (Q): H 7.665 7.665 7.718 -0.053 RESID 49 (K): HA 4.129 4.129 3.934 0.195 RESID 49 (K): CA 56.706 56.706 57.281 -0.575 RESID 49 (K): CB 32.298 32.298 30.634 1.664 RESID 50 (D): N 118.824 118.824 117.091 1.733 RESID 50 (D): HA 4.548 4.548 4.865 -0.317 RESID 50 (D): CA 53.965 53.965 53.172 0.793 RESID 50 (D): CB 42.035 42.035 43.848 -1.813 RESID 50 (D): H 7.982 7.982 8.064 -0.082 RESID 51 (V): N 121.055 121.055 119.597 1.458 RESID 51 (V): HA 3.951 3.951 3.924 0.027 RESID 51 (V): CA 63.656 63.656 64.522 -0.867 RESID 51 (V): CB 32.000 32.000 31.639 0.361 RESID 51 (V): H 8.231 8.231 8.505 -0.274 RESID 52 (D): N 121.189 121.189 120.241 0.948 RESID 52 (D): HA 4.759 4.759 4.661 0.098 RESID 52 (D): C 176.367 176.367 176.907 -0.540 RESID 52 (D): CA 53.716 53.716 54.849 -1.133 RESID 52 (D): CB 40.399 40.399 39.469 0.930 RESID 52 (D): H 8.410 8.410 8.651 -0.241 RESID 53 (A): N 123.582 123.582 123.758 -0.176 RESID 53 (A): HA 3.932 3.932 4.063 -0.131 RESID 53 (A): C 179.208 179.208 178.691 0.517 RESID 53 (A): CA 55.267 55.267 55.189 0.078 RESID 53 (A): CB 19.157 19.157 18.593 0.564 RESID 53 (A): H 7.755 7.755 7.408 0.347 RESID 54 (V): N 116.235 116.235 118.266 -2.031 RESID 54 (V): HA 3.455 3.455 3.728 -0.273 RESID 54 (V): C 176.432 176.432 176.905 -0.473 RESID 54 (V): CA 66.244 66.244 65.692 0.552 RESID 54 (V): CB 30.764 30.764 31.277 -0.513 RESID 54 (V): H 8.300 8.300 7.887 0.413 RESID 55 (D): N 120.594 120.594 119.578 1.016 RESID 55 (D): HA 4.155 4.155 4.342 -0.187 RESID 55 (D): CA 57.584 57.584 57.908 -0.324 RESID 55 (D): CB 40.830 40.830 40.230 0.600 RESID 55 (D): H 7.684 7.684 8.484 -0.800 RESID 56 (K): N 119.178 119.178 120.184 -1.006 RESID 56 (K): HA 3.928 3.928 4.055 -0.127 RESID 56 (K): C 178.697 178.697 179.293 -0.596 RESID 56 (K): CA 59.503 59.503 59.400 0.103 RESID 56 (K): CB 32.290 32.290 32.588 -0.298 RESID 56 (K): H 7.638 7.638 8.017 -0.379 RESID 57 (V): N 119.870 119.870 119.182 0.688 RESID 57 (V): HA 3.724 3.724 3.786 -0.062 RESID 57 (V): C 177.558 177.558 178.291 -0.733 RESID 57 (V): CA 65.926 65.926 66.494 -0.568 RESID 57 (V): CB 31.147 31.147 31.686 -0.538 RESID 57 (V): H 7.928 7.928 8.248 -0.320 RESID 58 (M): N 118.736 118.736 118.388 0.348 RESID 58 (M): HA 3.928 3.928 4.208 -0.280 RESID 58 (M): C 177.021 177.021 177.820 -0.799 RESID 58 (M): CA 58.534 58.534 58.839 -0.305 RESID 58 (M): CB 32.065 32.065 32.115 -0.050 RESID 58 (M): H 8.443 8.443 8.437 0.006 RESID 59 (K): N 116.214 116.214 118.544 -2.330 RESID 59 (K): HA 3.968 3.968 3.984 -0.016 RESID 59 (K): C 178.893 178.893 178.498 0.395 RESID 59 (K): CA 58.866 58.866 59.708 -0.842 RESID 59 (K): CB 32.065 32.065 32.128 -0.063 RESID 59 (K): H 7.629 7.629 7.875 -0.246 RESID 60 (E): N 117.288 117.288 116.958 0.330 RESID 60 (E): HA 4.035 4.035 4.159 -0.124 RESID 60 (E): C 178.173 178.173 178.478 -0.305 RESID 60 (E): CA 58.229 58.229 58.347 -0.118 RESID 60 (E): CB 29.806 29.806 29.643 0.163 RESID 60 (E): H 7.599 7.599 7.526 0.073 RESID 61 (L): N 116.163 116.163 118.950 -2.787 RESID 61 (L): HA 4.370 4.370 4.179 0.191 RESID 61 (L): C 178.893 178.893 177.850 1.043 RESID 61 (L): CA 55.239 55.239 56.249 -1.010 RESID 61 (L): CB 43.941 43.941 42.193 1.748 RESID 61 (L): H 8.060 8.060 7.285 0.775 RESID 62 (D): N 116.934 116.934 118.443 -1.509 RESID 62 (D): HA 4.666 4.666 4.866 -0.200 RESID 62 (D): CA 53.245 53.245 53.804 -0.559 RESID 62 (D): CB 39.009 39.009 40.049 -1.040 RESID 62 (D): H 8.012 8.012 8.064 -0.052 RESID 63 (E): N 129.388 129.388 126.624 2.764 RESID 63 (E): HA 4.022 4.022 4.009 0.013 RESID 63 (E): C 177.519 177.519 177.972 -0.453 RESID 63 (E): CA 58.672 58.672 58.927 -0.255 RESID 63 (E): CB 30.507 30.507 29.914 0.593 RESID 63 (E): H 8.356 8.356 8.458 -0.102 RESID 64 (N): N 112.751 112.751 116.607 -3.856 RESID 64 (N): HA 4.733 4.733 4.527 0.206 RESID 64 (N): C 176.498 176.498 176.161 0.337 RESID 64 (N): CA 51.889 51.889 54.427 -2.538 RESID 64 (N): CB 37.172 37.172 38.939 -1.767 RESID 64 (N): H 7.997 7.997 7.902 0.095 RESID 65 (G): N 109.265 109.265 106.984 2.281 RESID 65 (G): CA 47.403 47.403 45.550 1.853 RESID 65 (G): H 7.552 7.552 8.378 -0.826 RESID 66 (D): N 119.331 119.331 121.100 -1.769 RESID 66 (D): HA 4.532 4.532 4.585 -0.053 RESID 66 (D): CA 53.190 53.190 53.108 0.082 RESID 66 (D): CB 40.243 40.243 40.910 -0.667 RESID 66 (D): H 8.124 8.124 8.025 0.099 RESID 67 (G): N 113.348 113.348 109.484 3.864 RESID 67 (G): CA 45.604 45.604 45.572 0.032 RESID 67 (G): H 10.285 10.285 9.378 0.907 RESID 68 (E): N 117.060 117.060 118.485 -1.425 RESID 68 (E): HA 4.801 4.801 4.787 0.014 RESID 68 (E): C 175.176 175.176 174.934 0.242 RESID 68 (E): CA 54.510 54.510 54.898 -0.388 RESID 68 (E): CB 36.223 36.223 32.704 3.519 RESID 68 (E): H 7.732 7.732 7.696 0.036 RESID 69 (V): N 125.264 125.264 121.341 3.923 RESID 69 (V): HA 5.240 5.240 4.814 0.426 RESID 69 (V): C 175.961 175.961 175.230 0.731 RESID 69 (V): CA 61.144 61.144 60.338 0.806 RESID 69 (V): CB 33.685 33.685 33.264 0.421 RESID 69 (V): H 9.392 9.392 8.851 0.541 RESID 70 (D): N 129.378 129.378 126.067 3.311 RESID 70 (D): HA 5.161 5.161 5.008 0.153 RESID 70 (D): C 175.032 175.032 176.962 -1.930 RESID 70 (D): CA 52.415 52.415 52.177 0.238 RESID 70 (D): CB 41.839 41.839 43.589 -1.750 RESID 70 (D): H 9.112 9.112 8.904 0.208 RESID 71 (F): N 118.452 118.452 123.428 -4.976 RESID 71 (F): HA 2.913 2.913 3.121 -0.208 RESID 71 (F): C 176.576 176.576 176.807 -0.231 RESID 71 (F): CA 63.434 63.434 60.764 2.670 RESID 71 (F): CB 39.231 39.231 38.781 0.450 RESID 71 (F): H 8.948 8.948 8.619 0.329 RESID 72 (Q): N 116.934 116.934 117.711 -0.777 RESID 72 (Q): HA 3.688 3.688 3.838 -0.150 RESID 72 (Q): C 178.056 178.056 178.272 -0.216 RESID 72 (Q): CA 59.593 59.593 59.765 -0.172 RESID 72 (Q): CB 28.164 28.164 27.892 0.272 RESID 72 (Q): H 8.012 8.012 8.730 -0.718 RESID 73 (E): N 120.208 120.208 120.400 -0.192 RESID 73 (E): HA 4.066 4.066 4.058 0.008 RESID 73 (E): CA 58.506 58.506 59.578 -1.072 RESID 73 (E): CB 30.117 30.117 29.436 0.680 RESID 73 (E): H 8.308 8.308 7.659 0.649 RESID 74 (Y): N 121.623 121.623 121.589 0.034 RESID 74 (Y): HA 4.089 4.089 4.194 -0.105 RESID 74 (Y): C 176.485 176.485 177.627 -1.142 RESID 74 (Y): CA 59.475 59.475 61.791 -2.316 RESID 74 (Y): CB 38.006 38.006 38.743 -0.737 RESID 74 (Y): H 8.339 8.339 8.731 -0.392 RESID 75 (V): N 120.827 120.827 119.973 0.854 RESID 75 (V): HA 2.874 2.874 3.702 -0.828 RESID 75 (V): C 176.563 176.563 177.702 -1.139 RESID 75 (V): CA 66.354 66.354 66.903 -0.549 RESID 75 (V): CB 30.651 30.651 31.733 -1.082 RESID 75 (V): H 8.088 8.088 8.373 -0.285 RESID 76 (V): N 120.216 120.216 118.127 2.089 RESID 76 (V): HA 3.415 3.415 3.702 -0.287 RESID 76 (V): C 178.645 178.645 177.457 1.188 RESID 76 (V): CA 66.858 66.858 66.496 0.362 RESID 76 (V): CB 31.300 31.300 31.256 0.044 RESID 76 (V): H 7.132 7.132 7.977 -0.845 RESID 77 (L): N 120.900 120.900 122.024 -1.124 RESID 77 (L): HA 4.028 4.028 3.920 0.108 RESID 77 (L): C 177.362 177.362 178.230 -0.868 RESID 77 (L): CA 57.675 57.675 58.479 -0.804 RESID 77 (L): CB 40.555 40.555 41.656 -1.101 RESID 77 (L): H 6.860 6.860 7.825 -0.965 RESID 78 (V): N 116.991 116.991 115.426 1.565 RESID 78 (V): HA 3.123 3.123 3.507 -0.384 RESID 78 (V): C 179.142 179.142 177.664 1.478 RESID 78 (V): CA 66.828 66.828 66.106 0.722 RESID 78 (V): CB 31.301 31.301 31.159 0.142 RESID 78 (V): H 7.519 7.519 7.970 -0.451 RESID 79 (A): N 124.679 124.679 122.976 1.703 RESID 79 (A): HA 3.687 3.687 4.031 -0.344 RESID 79 (A): C 178.213 178.213 179.046 -0.833 RESID 79 (A): CA 56.008 56.008 54.861 1.147 RESID 79 (A): CB 17.817 17.817 18.343 -0.526 RESID 79 (A): H 8.964 8.964 8.197 0.767 RESID 80 (A): N 120.376 120.376 121.490 -1.114 RESID 80 (A): HA 4.034 4.034 4.081 -0.047 RESID 80 (A): C 181.852 181.852 179.640 2.212 RESID 80 (A): CA 55.283 55.283 55.013 0.270 RESID 80 (A): CB 17.800 17.800 18.347 -0.547 RESID 80 (A): H 7.794 7.794 8.407 -0.613 RESID 81 (L): N 119.275 119.275 118.565 0.710 RESID 81 (L): HA 4.040 4.040 4.112 -0.072 RESID 81 (L): C 179.168 179.168 179.332 -0.164 RESID 81 (L): CA 57.345 57.345 57.829 -0.484 RESID 81 (L): CB 41.645 41.645 41.141 0.504 RESID 81 (L): H 8.494 8.494 8.328 0.166 RESID 82 (T): N 119.781 119.781 116.724 3.057 RESID 82 (T): HA 3.800 3.800 3.888 -0.088 RESID 82 (T): CA 68.473 68.473 67.703 0.770 RESID 82 (T): CB 67.796 67.796 68.519 -0.724 RESID 82 (T): H 8.418 8.418 7.880 0.538 RESID 83 (V): N 122.419 122.419 121.322 1.097 RESID 83 (V): HA 3.702 3.702 3.695 0.007 RESID 83 (V): C 177.781 177.781 176.453 1.328 RESID 83 (V): CA 67.311 67.311 65.827 1.484 RESID 83 (V): CB 31.675 31.675 31.611 0.064 RESID 83 (V): H 8.164 8.164 8.040 0.124 RESID 84 (A): N 121.470 121.470 121.775 -0.305 RESID 84 (A): HA 4.148 4.148 3.915 0.233 RESID 84 (A): C 180.032 180.032 179.323 0.709 RESID 84 (A): CA 55.105 55.105 55.226 -0.121 RESID 84 (A): CB 17.798 17.798 17.842 -0.044 RESID 84 (A): H 7.877 7.877 8.365 -0.488 RESID 85 (C): N 117.473 117.473 118.986 -1.513 RESID 85 (C): HA 4.424 4.424 4.532 -0.108 RESID 85 (C): C 176.092 176.092 176.961 -0.869 RESID 85 (C): CA 57.980 57.980 63.354 -5.374 RESID 85 (C): CB 40.555 40.555 26.093 14.462 RESID 85 (C): H 8.370 8.370 8.500 -0.130 RESID 86 (N): N 119.886 119.886 118.567 1.319 RESID 86 (N): HA 4.236 4.236 4.515 -0.279 RESID 86 (N): CA 57.260 57.260 56.784 0.476 RESID 86 (N): CB 39.678 39.678 38.446 1.232 RESID 87 (N): N 117.136 117.136 118.978 -1.842 RESID 87 (N): HA 4.400 4.400 4.458 -0.058 RESID 87 (N): CA 55.032 55.032 56.077 -1.045 RESID 87 (N): CB 37.829 37.829 37.873 -0.044 RESID 87 (N): H 8.136 8.136 8.304 -0.168 RESID 88 (F): N 119.001 119.001 119.667 -0.666 RESID 88 (F): HA 4.290 4.290 4.456 -0.166 RESID 88 (F): CA 59.697 59.697 61.406 -1.709 RESID 88 (F): CB 39.206 39.206 38.844 0.362 RESID 88 (F): H 7.865 7.865 8.137 -0.272 RESID 89 (F): N 118.050 118.050 119.926 -1.876 RESID 89 (F): HA 4.210 4.210 4.141 0.069 RESID 89 (F): CA 59.500 59.500 61.401 -1.901 RESID 89 (F): CB 39.487 39.487 39.888 -0.401 RESID 89 (F): H 7.924 7.924 8.144 -0.220 RESID 90 (W): N 119.104 119.104 119.256 -0.152 RESID 90 (W): HA 4.476 4.476 4.478 -0.002 RESID 90 (W): CA 57.688 57.688 59.175 -1.487 RESID 90 (W): CB 29.494 29.494 30.514 -1.020 RESID 90 (W): H 7.848 7.848 8.293 -0.445 RESID 91 (E): N 120.457 120.457 117.991 2.466 RESID 91 (E): HA 4.129 4.129 4.588 -0.459 RESID 91 (E): CA 57.039 57.039 55.367 1.672 RESID 91 (E): CB 30.033 30.033 31.178 -1.145 RESID 91 (E): H 7.816 7.816 8.090 -0.274 RESID 92 (N): N 125.418 125.418 116.675 8.743 RESID 92 (N): HA 4.410 4.410 4.417 -0.007 RESID 92 (N): CA 54.731 54.731 53.541 1.190 RESID 92 (N): CB 41.074 41.074 38.012 3.062 RESID 92 (N): H 7.846 7.846 8.712 -0.866 N HA C CA CB H RESID 3 (E): 2.191 0.052 0.222 1.019 0.070 0.521 RESID 4 (L): -0.811 0.049 ----- 0.575 0.784 0.903 RESID 5 (E): -0.040 -0.068 0.387 0.715 0.102 0.565 RESID 6 (T): 0.318 -0.078 ----- -0.129 0.187 0.167 RESID 7 (A): 1.409 0.066 ----- 0.539 -0.196 -0.035 RESID 8 (M): -0.948 -0.169 -0.978 1.065 1.524 0.029 RESID 9 (E): -1.119 -0.143 -0.146 0.107 -0.200 -0.353 RESID 10 (T): 0.331 -0.013 ----- 0.092 -0.473 0.179 RESID 11 (L): -1.998 -0.134 1.933 0.875 0.250 -0.154 RESID 12 (I): -0.815 0.121 ----- -0.094 1.722 -0.766 RESID 13 (N): 2.712 -0.022 0.614 0.223 -0.208 0.522 RESID 14 (V): 2.697 -0.054 -0.165 0.427 0.342 0.731 RESID 15 (F): -3.617 -0.151 0.677 0.665 0.467 -1.360 RESID 16 (H): -4.602 0.980 ----- -1.165 -1.099 -0.825 RESID 17 (A): 1.066 0.154 -0.808 -0.800 -0.342 0.060 RESID 18 (H): -2.640 0.187 -2.010 -2.090 2.628 -1.208 RESID 19 (S): -1.385 -0.456 ----- 0.423 -0.861 0.398 RESID 20 (G): 2.908 ----- ----- -0.452 ----- 0.278 RESID 21 (K): 1.509 0.023 0.037 1.132 0.025 -0.227 RESID 22 (E): -1.423 0.272 0.240 -0.967 0.296 1.637 RESID 23 (G): ----- ----- ----- 0.634 ----- ----- RESID 25 (K): ----- 0.404 ----- -0.486 -1.218 ----- RESID 26 (Y): 5.225 -0.097 -0.963 -1.012 -0.317 1.727 RESID 27 (K): -5.253 0.171 0.124 0.053 2.187 -0.873 RESID 28 (L): -3.096 0.169 ----- 0.030 -3.097 0.348 RESID 29 (S): -0.081 -0.248 -1.098 -0.618 -0.409 1.706 RESID 30 (K): -2.607 -0.022 -0.776 0.287 -0.436 -0.319 RESID 31 (K): 1.473 -0.147 ----- 0.473 1.161 -0.385 RESID 32 (E): -0.999 -0.200 ----- -0.279 0.929 -0.033 RESID 33 (L): 1.934 -0.158 -1.114 -0.747 0.384 0.426 RESID 34 (K): 0.147 -0.276 ----- 1.197 0.169 -0.116 RESID 35 (E): -1.961 -0.107 -0.072 0.505 -0.837 -0.050 RESID 36 (L): 2.437 -0.400 ----- 2.475 0.187 0.193 RESID 37 (L): 0.972 -0.254 ----- 0.245 0.882 0.352 RESID 38 (Q): -2.174 -0.253 -0.933 -0.359 0.150 0.840 RESID 39 (T): -0.313 0.068 0.357 -0.032 0.953 -0.151 RESID 40 (E): -2.688 0.252 1.007 -0.644 0.736 0.348 RESID 41 (L): -0.296 0.388 ----- -1.669 0.553 -0.513 RESID 42 (S): -1.656 -0.455 0.005 1.134 -1.364 -0.622 RESID 43 (G): 0.253 ----- ----- -1.194 ----- 0.235 RESID 44 (F): 2.108 0.118 -0.487 -1.671 1.102 0.106 RESID 45 (L): 0.592 -0.227 ----- -0.351 0.605 0.389 RESID 46 (D): 0.013 0.046 ----- -0.959 0.100 -0.189 RESID 47 (A): -1.200 0.122 ----- -1.635 0.549 -0.314 RESID 48 (Q): -1.012 -0.016 -0.320 -0.791 -0.283 -0.053 RESID 49 (K): ----- 0.195 ----- -0.575 1.664 ----- RESID 50 (D): 1.733 -0.317 ----- 0.793 -1.813 -0.082 RESID 51 (V): 1.458 0.027 ----- -0.867 0.361 -0.274 RESID 52 (D): 0.948 0.098 -0.540 -1.133 0.930 -0.241 RESID 53 (A): -0.176 -0.131 0.517 0.078 0.564 0.347 RESID 54 (V): -2.031 -0.273 -0.473 0.552 -0.513 0.413 RESID 55 (D): 1.016 -0.187 ----- -0.324 0.600 -0.800 RESID 56 (K): -1.006 -0.127 -0.596 0.103 -0.298 -0.379 RESID 57 (V): 0.688 -0.062 -0.733 -0.568 -0.538 -0.320 RESID 58 (M): 0.348 -0.280 -0.799 -0.305 -0.050 0.006 RESID 59 (K): -2.330 -0.016 0.395 -0.842 -0.063 -0.246 RESID 60 (E): 0.330 -0.124 -0.305 -0.118 0.163 0.073 RESID 61 (L): -2.787 0.191 1.043 -1.010 1.748 0.775 RESID 62 (D): -1.509 -0.200 ----- -0.559 -1.040 -0.052 RESID 63 (E): 2.764 0.013 -0.453 -0.255 0.593 -0.102 RESID 64 (N): -3.856 0.206 0.337 -2.538 -1.767 0.095 RESID 65 (G): 2.281 ----- ----- 1.853 ----- -0.826 RESID 66 (D): -1.769 -0.053 ----- 0.082 -0.667 0.099 RESID 67 (G): 3.864 ----- ----- 0.032 ----- 0.907 RESID 68 (E): -1.425 0.014 0.242 -0.388 3.519 0.036 RESID 69 (V): 3.923 0.426 0.731 0.806 0.421 0.541 RESID 70 (D): 3.311 0.153 -1.930 0.238 -1.750 0.208 RESID 71 (F): -4.976 -0.208 -0.231 2.670 0.450 0.329 RESID 72 (Q): -0.777 -0.150 -0.216 -0.172 0.272 -0.718 RESID 73 (E): -0.192 0.008 ----- -1.072 0.680 0.649 RESID 74 (Y): 0.034 -0.105 -1.142 -2.316 -0.737 -0.392 RESID 75 (V): 0.854 -0.828 -1.139 -0.549 -1.082 -0.285 RESID 76 (V): 2.089 -0.287 1.188 0.362 0.044 -0.845 RESID 77 (L): -1.124 0.108 -0.868 -0.804 -1.101 -0.965 RESID 78 (V): 1.565 -0.384 1.478 0.722 0.142 -0.451 RESID 79 (A): 1.703 -0.344 -0.833 1.147 -0.526 0.767 RESID 80 (A): -1.114 -0.047 2.212 0.270 -0.547 -0.613 RESID 81 (L): 0.710 -0.072 -0.164 -0.484 0.504 0.166 RESID 82 (T): 3.057 -0.088 ----- 0.770 -0.724 0.538 RESID 83 (V): 1.097 0.007 1.328 1.484 0.064 0.124 RESID 84 (A): -0.305 0.233 0.709 -0.121 -0.044 -0.488 RESID 85 (C): -1.513 -0.108 -0.869 -5.374 14.462 -0.130 RESID 86 (N): 1.319 -0.279 ----- 0.476 1.232 ----- RESID 87 (N): -1.842 -0.058 ----- -1.045 -0.044 -0.168 RESID 88 (F): -0.666 -0.166 ----- -1.709 0.362 -0.272 RESID 89 (F): -1.876 0.069 ----- -1.901 -0.401 -0.220 RESID 90 (W): -0.152 -0.002 ----- -1.487 -1.020 -0.445 RESID 91 (E): 2.466 -0.459 ----- 1.672 -1.145 -0.274 RESID 92 (N): 8.743 -0.007 ----- 1.190 3.062 -0.866 DATA CS_STAT_INFO N RMS: 2.270 ppm Count: 86 Average Difference: -0.028 +/- 2.283 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 95 Average Difference: 0.006 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 51 Average Difference: 0.105 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 90 Average Difference: 0.167 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.884 ppm Count: 85 Average Difference: -0.273 +/- 1.875 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 85 Average Difference: 0.003 +/- 0.587 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.158 0.599 RESID 2 (S): CA 57.482 57.482 59.061 -1.579 RESID 2 (S): CB 64.893 64.893 62.915 1.978 RESID 3 (E): N 123.948 123.948 120.800 3.148 RESID 3 (E): HA 4.125 4.125 4.046 0.079 RESID 3 (E): C 179.443 179.443 178.908 0.535 RESID 3 (E): CA 60.300 60.300 58.938 1.362 RESID 3 (E): CB 29.572 29.572 29.597 -0.025 RESID 3 (E): H 9.442 9.442 8.595 0.847 RESID 4 (L): N 120.236 120.236 121.133 -0.897 RESID 4 (L): HA 4.075 4.075 4.099 -0.024 RESID 4 (L): CA 58.091 58.091 57.782 0.309 RESID 4 (L): CB 42.502 42.502 41.546 0.956 RESID 4 (L): H 8.907 8.907 8.048 0.859 RESID 5 (E): N 119.034 119.034 118.781 0.253 RESID 5 (E): HA 3.968 3.968 4.015 -0.047 RESID 5 (E): C 179.234 179.234 179.001 0.233 RESID 5 (E): CA 60.140 60.140 59.707 0.433 RESID 5 (E): CB 29.416 29.416 29.247 0.169 RESID 5 (E): H 8.296 8.296 8.650 -0.354 RESID 6 (T): N 116.586 116.586 116.239 0.347 RESID 6 (T): HA 4.008 4.008 4.086 -0.078 RESID 6 (T): CA 66.397 66.397 66.461 -0.064 RESID 6 (T): CB 68.595 68.595 68.379 0.216 RESID 6 (T): H 8.282 8.282 7.956 0.326 RESID 7 (A): N 126.275 126.275 124.862 1.413 RESID 7 (A): HA 4.183 4.183 4.113 0.070 RESID 7 (A): CA 55.613 55.613 55.084 0.529 RESID 7 (A): CB 17.940 17.940 18.113 -0.173 RESID 7 (A): H 8.141 8.141 8.178 -0.037 RESID 8 (M): N 117.071 117.071 118.030 -0.959 RESID 8 (M): HA 3.834 3.834 4.005 -0.171 RESID 8 (M): C 177.846 177.846 178.813 -0.967 RESID 8 (M): CA 60.757 60.757 59.696 1.061 RESID 8 (M): CB 34.012 34.012 32.480 1.532 RESID 8 (M): H 8.269 8.269 8.253 0.016 RESID 9 (E): N 117.667 117.667 119.032 -1.365 RESID 9 (E): HA 3.928 3.928 4.067 -0.139 RESID 9 (E): C 178.933 178.933 179.205 -0.272 RESID 9 (E): CA 59.863 59.863 59.758 0.105 RESID 9 (E): CB 29.261 29.261 29.474 -0.213 RESID 9 (E): H 8.105 8.105 8.443 -0.338 RESID 10 (T): N 118.326 118.326 118.129 0.197 RESID 10 (T): HA 4.075 4.075 4.052 0.023 RESID 10 (T): CA 67.311 67.311 67.010 0.301 RESID 10 (T): CB 67.934 67.934 68.691 -0.757 RESID 10 (T): H 8.407 8.407 8.205 0.202 RESID 11 (L): N 119.765 119.765 122.000 -2.235 RESID 11 (L): HA 3.928 3.928 4.103 -0.175 RESID 11 (L): C 180.896 180.896 179.080 1.816 RESID 11 (L): CA 59.281 59.281 58.396 0.885 RESID 11 (L): CB 41.600 41.600 41.434 0.166 RESID 11 (L): H 8.131 8.131 8.291 -0.160 RESID 12 (I): N 119.540 119.540 120.353 -0.813 RESID 12 (I): HA 3.955 3.955 3.801 0.154 RESID 12 (I): CA 65.732 65.732 65.815 -0.083 RESID 12 (I): CB 39.386 39.386 37.654 1.732 RESID 12 (I): H 7.715 7.715 8.479 -0.764 RESID 13 (N): N 121.587 121.587 118.859 2.728 RESID 13 (N): HA 4.531 4.531 4.554 -0.023 RESID 13 (N): C 178.867 178.867 178.233 0.634 RESID 13 (N): CA 56.429 56.429 56.264 0.165 RESID 13 (N): CB 38.062 38.062 38.107 -0.045 RESID 13 (N): H 9.040 9.040 8.600 0.440 RESID 14 (V): N 120.603 120.603 117.947 2.656 RESID 14 (V): HA 3.807 3.807 3.827 -0.020 RESID 14 (V): C 177.113 177.113 177.300 -0.187 RESID 14 (V): CA 66.508 66.508 66.446 0.062 RESID 14 (V): CB 31.597 31.597 31.514 0.083 RESID 14 (V): H 8.954 8.954 8.229 0.725 RESID 15 (F): N 117.585 117.585 121.893 -4.308 RESID 15 (F): HA 3.459 3.459 3.551 -0.092 RESID 15 (F): C 177.257 177.257 176.494 0.763 RESID 15 (F): CA 62.576 62.576 62.257 0.319 RESID 15 (F): CB 39.052 39.052 38.505 0.547 RESID 15 (F): H 6.956 6.956 8.190 -1.234 RESID 16 (H): N 115.204 115.204 119.857 -4.653 RESID 16 (H): HA 4.839 4.839 3.932 0.907 RESID 16 (H): CA 58.478 58.478 59.157 -0.679 RESID 16 (H): CB 28.920 28.920 29.673 -0.753 RESID 16 (H): H 7.736 7.736 8.515 -0.779 RESID 17 (A): N 123.201 123.201 121.755 1.446 RESID 17 (A): HA 4.036 4.036 3.773 0.263 RESID 17 (A): C 178.867 178.867 179.644 -0.777 RESID 17 (A): CA 54.145 54.145 54.972 -0.827 RESID 17 (A): CB 17.661 17.661 18.108 -0.447 RESID 17 (A): H 8.066 8.066 7.961 0.105 RESID 18 (H): N 113.974 113.974 116.722 -2.748 RESID 18 (H): HA 4.372 4.372 4.152 0.220 RESID 18 (H): C 175.568 175.568 177.713 -2.145 RESID 18 (H): CA 57.413 57.413 59.637 -2.224 RESID 18 (H): CB 32.753 32.753 29.556 3.197 RESID 18 (H): H 7.047 7.047 8.308 -1.261 RESID 19 (S): N 113.745 113.745 115.160 -1.415 RESID 19 (S): HA 3.658 3.658 4.159 -0.501 RESID 19 (S): CA 61.247 61.247 60.931 0.316 RESID 19 (S): CB 61.323 61.323 62.004 -0.681 RESID 19 (S): H 8.470 8.470 8.000 0.470 RESID 20 (G): N 111.711 111.711 109.106 2.605 RESID 20 (G): CA 45.382 45.382 45.963 -0.581 RESID 20 (G): H 7.739 7.739 7.542 0.197 RESID 21 (K): N 122.328 122.328 120.392 1.936 RESID 21 (K): HA 3.914 3.914 3.905 0.009 RESID 21 (K): C 177.192 177.192 177.060 0.132 RESID 21 (K): CA 59.337 59.337 58.112 1.225 RESID 21 (K): CB 32.688 32.688 32.664 0.024 RESID 21 (K): H 7.200 7.200 7.430 -0.230 RESID 22 (E): N 115.975 115.975 117.394 -1.419 RESID 22 (E): HA 4.657 4.657 4.421 0.236 RESID 22 (E): C 175.882 175.882 176.091 -0.209 RESID 22 (E): CA 54.104 54.104 54.860 -0.756 RESID 22 (E): CB 33.003 33.003 32.474 0.529 RESID 22 (E): H 9.369 9.369 7.673 1.696 RESID 23 (G): CA 45.836 45.836 45.614 0.222 RESID 25 (K): HA 4.276 4.276 3.984 0.292 RESID 25 (K): CA 57.980 57.980 58.275 -0.295 RESID 25 (K): CB 31.208 31.208 32.246 -1.038 RESID 26 (Y): N 119.825 119.825 114.269 5.556 RESID 26 (Y): HA 4.705 4.705 4.750 -0.045 RESID 26 (Y): C 173.696 173.696 174.777 -1.081 RESID 26 (Y): CA 56.180 56.180 58.133 -1.953 RESID 26 (Y): CB 38.049 38.049 38.561 -0.512 RESID 26 (Y): H 9.414 9.414 7.763 1.651 RESID 27 (K): N 114.922 114.922 119.936 -5.014 RESID 27 (K): HA 5.120 5.120 4.875 0.245 RESID 27 (K): C 174.678 174.678 174.167 0.511 RESID 27 (K): CA 54.990 54.990 54.905 0.085 RESID 27 (K): CB 38.841 38.841 36.710 2.131 RESID 27 (K): H 7.107 7.107 7.837 -0.730 RESID 28 (L): N 125.976 125.976 127.377 -1.401 RESID 28 (L): HA 5.184 5.184 4.930 0.254 RESID 28 (L): CA 52.775 52.775 52.691 0.084 RESID 28 (L): CB 43.037 43.037 45.646 -2.609 RESID 28 (L): H 9.757 9.757 9.178 0.579 RESID 29 (S): N 121.025 121.025 121.183 -0.158 RESID 29 (S): HA 4.558 4.558 4.819 -0.261 RESID 29 (S): C 174.338 174.338 175.384 -1.046 RESID 29 (S): CA 56.208 56.208 56.747 -0.539 RESID 29 (S): CB 65.480 65.480 66.021 -0.541 RESID 29 (S): H 9.908 9.908 8.180 1.728 RESID 30 (K): N 120.385 120.385 123.149 -2.764 RESID 30 (K): HA 3.847 3.847 3.877 -0.030 RESID 30 (K): C 177.859 177.859 178.599 -0.740 RESID 30 (K): CA 61.302 61.302 61.009 0.293 RESID 30 (K): CB 32.011 32.011 32.353 -0.342 RESID 30 (K): H 8.845 8.845 9.160 -0.315 RESID 31 (K): N 118.358 118.358 116.849 1.509 RESID 31 (K): HA 3.901 3.901 4.046 -0.145 RESID 31 (K): CA 59.613 59.613 59.136 0.477 RESID 31 (K): CB 32.999 32.999 31.836 1.163 RESID 31 (K): H 7.924 7.924 8.315 -0.391 RESID 32 (E): N 119.355 119.355 120.345 -0.990 RESID 32 (E): HA 3.901 3.901 4.103 -0.202 RESID 32 (E): CA 58.838 58.838 59.114 -0.276 RESID 32 (E): CB 30.663 30.663 29.741 0.922 RESID 32 (E): H 7.502 7.502 7.526 -0.024 RESID 33 (L): N 119.533 119.533 117.474 2.059 RESID 33 (L): HA 3.908 3.908 3.997 -0.089 RESID 33 (L): C 177.571 177.571 178.658 -1.087 RESID 33 (L): CA 57.775 57.775 58.571 -0.796 RESID 33 (L): CB 41.489 41.489 41.044 0.445 RESID 33 (L): H 9.076 9.076 8.681 0.395 RESID 34 (K): N 119.251 119.251 119.371 -0.120 RESID 34 (K): HA 3.646 3.646 3.912 -0.266 RESID 34 (K): CA 60.583 60.583 59.365 1.218 RESID 34 (K): CB 32.065 32.065 31.963 0.102 RESID 34 (K): H 8.262 8.262 8.430 -0.168 RESID 35 (E): N 117.642 117.642 119.744 -2.102 RESID 35 (E): HA 3.995 3.995 4.130 -0.135 RESID 35 (E): C 178.776 178.776 178.953 -0.177 RESID 35 (E): CA 59.586 59.586 59.118 0.468 RESID 35 (E): CB 28.949 28.949 29.830 -0.881 RESID 35 (E): H 7.742 7.742 7.807 -0.065 RESID 36 (L): N 124.753 124.753 122.264 2.489 RESID 36 (L): HA 2.696 2.696 3.304 -0.608 RESID 36 (L): CA 59.697 59.697 57.234 2.463 RESID 36 (L): CB 41.968 41.968 41.599 0.369 RESID 36 (L): H 8.304 8.304 8.174 0.130 RESID 37 (L): N 119.058 119.058 118.735 0.323 RESID 37 (L): HA 3.727 3.727 3.968 -0.241 RESID 37 (L): CA 58.312 58.312 57.990 0.322 RESID 37 (L): CB 41.800 41.800 40.799 1.001 RESID 37 (L): H 8.684 8.684 8.419 0.265 RESID 38 (Q): N 114.728 114.728 116.600 -1.872 RESID 38 (Q): HA 3.941 3.941 4.218 -0.277 RESID 38 (Q): C 177.584 177.584 178.128 -0.544 RESID 38 (Q): CA 58.478 58.478 58.487 -0.009 RESID 38 (Q): CB 29.027 29.027 29.004 0.023 RESID 38 (Q): H 8.510 8.510 7.650 0.860 RESID 39 (T): N 110.419 110.419 109.423 0.996 RESID 39 (T): HA 4.238 4.238 4.203 0.035 RESID 39 (T): C 176.341 176.341 176.017 0.324 RESID 39 (T): CA 64.874 64.874 64.433 0.441 RESID 39 (T): CB 69.919 69.919 69.377 0.542 RESID 39 (T): H 7.863 7.863 7.946 -0.083 RESID 40 (E): N 117.514 117.514 120.124 -2.610 RESID 40 (E): HA 4.753 4.753 4.484 0.269 RESID 40 (E): C 177.807 177.807 176.660 1.147 RESID 40 (E): CA 56.482 56.482 57.102 -0.620 RESID 40 (E): CB 31.789 31.789 31.132 0.657 RESID 40 (E): H 8.468 8.468 8.143 0.325 RESID 41 (L): N 121.141 121.141 120.990 0.151 RESID 41 (L): HA 5.013 5.013 4.696 0.317 RESID 41 (L): CA 52.830 52.830 54.091 -1.261 RESID 41 (L): CB 43.623 43.623 43.120 0.504 RESID 41 (L): H 7.682 7.682 8.140 -0.458 RESID 42 (S): N 116.557 116.557 117.986 -1.429 RESID 42 (S): HA 4.055 4.055 4.465 -0.410 RESID 42 (S): C 176.537 176.537 176.587 -0.050 RESID 42 (S): CA 61.552 61.552 59.322 2.230 RESID 42 (S): CB 62.783 62.783 64.077 -1.294 RESID 42 (S): H 8.186 8.186 8.767 -0.581 RESID 43 (G): N 111.517 111.517 110.696 0.821 RESID 43 (G): CA 46.047 46.047 46.813 -0.766 RESID 43 (G): H 8.880 8.880 8.809 0.071 RESID 44 (F): N 122.405 122.405 119.806 2.599 RESID 44 (F): HA 4.357 4.357 4.157 0.200 RESID 44 (F): C 176.851 176.851 177.482 -0.631 RESID 44 (F): CA 59.835 59.835 61.218 -1.383 RESID 44 (F): CB 39.620 39.620 38.641 0.979 RESID 44 (F): H 7.972 7.972 8.030 -0.058 RESID 45 (L): N 119.444 119.444 118.972 0.472 RESID 45 (L): HA 3.929 3.929 4.100 -0.171 RESID 45 (L): CA 56.263 56.263 57.098 -0.835 RESID 45 (L): CB 41.957 41.957 41.291 0.666 RESID 45 (L): H 8.148 8.148 7.730 0.418 RESID 46 (D): N 120.023 120.023 120.221 -0.198 RESID 46 (D): HA 4.376 4.376 4.383 -0.007 RESID 46 (D): CA 55.682 55.682 57.157 -1.476 RESID 46 (D): CB 40.788 40.788 41.062 -0.274 RESID 46 (D): H 8.307 8.307 8.609 -0.302 RESID 47 (A): N 121.156 121.156 122.289 -1.133 RESID 47 (A): HA 4.156 4.156 4.063 0.093 RESID 47 (A): CA 52.913 52.913 54.615 -1.702 RESID 47 (A): CB 18.654 18.654 18.090 0.564 RESID 47 (A): H 7.606 7.606 8.060 -0.454 RESID 48 (Q): N 116.408 116.408 116.675 -0.267 RESID 48 (Q): HA 4.136 4.136 4.138 -0.002 RESID 48 (Q): C 175.882 175.882 177.454 -1.572 RESID 48 (Q): CA 55.362 55.362 56.530 -1.168 RESID 48 (Q): CB 28.482 28.482 28.860 -0.378 RESID 48 (Q): H 7.665 7.665 7.900 -0.235 RESID 49 (K): HA 4.129 4.129 3.967 0.162 RESID 49 (K): CA 56.706 56.706 58.261 -1.555 RESID 49 (K): CB 32.298 32.298 31.367 0.931 RESID 50 (D): N 118.824 118.824 120.300 -1.476 RESID 50 (D): HA 4.548 4.548 4.648 -0.100 RESID 50 (D): CA 53.965 53.965 54.041 -0.076 RESID 50 (D): CB 42.035 42.035 41.255 0.780 RESID 50 (D): H 7.982 7.982 8.026 -0.044 RESID 51 (V): N 121.055 121.055 121.070 -0.015 RESID 51 (V): HA 3.951 3.951 3.939 0.012 RESID 51 (V): CA 63.656 63.656 64.940 -1.284 RESID 51 (V): CB 32.000 32.000 31.735 0.265 RESID 51 (V): H 8.231 8.231 8.364 -0.133 RESID 52 (D): N 121.189 121.189 120.197 0.992 RESID 52 (D): HA 4.759 4.759 4.652 0.107 RESID 52 (D): C 176.367 176.367 176.958 -0.591 RESID 52 (D): CA 53.716 53.716 54.830 -1.114 RESID 52 (D): CB 40.399 40.399 39.335 1.064 RESID 52 (D): H 8.410 8.410 8.623 -0.213 RESID 53 (A): N 123.582 123.582 123.710 -0.128 RESID 53 (A): HA 3.932 3.932 4.055 -0.123 RESID 53 (A): C 179.208 179.208 178.605 0.603 RESID 53 (A): CA 55.267 55.267 55.260 0.007 RESID 53 (A): CB 19.157 19.157 18.608 0.549 RESID 53 (A): H 7.755 7.755 7.428 0.327 RESID 54 (V): N 116.235 116.235 118.132 -1.897 RESID 54 (V): HA 3.455 3.455 3.637 -0.182 RESID 54 (V): C 176.432 176.432 176.460 -0.028 RESID 54 (V): CA 66.244 66.244 66.097 0.147 RESID 54 (V): CB 30.764 30.764 31.647 -0.883 RESID 54 (V): H 8.300 8.300 7.847 0.453 RESID 55 (D): N 120.594 120.594 119.210 1.384 RESID 55 (D): HA 4.155 4.155 4.327 -0.172 RESID 55 (D): CA 57.584 57.584 57.675 -0.091 RESID 55 (D): CB 40.830 40.830 40.012 0.818 RESID 55 (D): H 7.684 7.684 8.557 -0.873 RESID 56 (K): N 119.178 119.178 120.055 -0.877 RESID 56 (K): HA 3.928 3.928 4.033 -0.105 RESID 56 (K): C 178.697 178.697 179.231 -0.534 RESID 56 (K): CA 59.503 59.503 59.387 0.116 RESID 56 (K): CB 32.290 32.290 32.520 -0.230 RESID 56 (K): H 7.638 7.638 7.979 -0.341 RESID 57 (V): N 119.870 119.870 119.187 0.683 RESID 57 (V): HA 3.724 3.724 3.757 -0.033 RESID 57 (V): C 177.558 177.558 178.110 -0.552 RESID 57 (V): CA 65.926 65.926 66.388 -0.461 RESID 57 (V): CB 31.147 31.147 31.758 -0.611 RESID 57 (V): H 7.928 7.928 8.147 -0.219 RESID 58 (M): N 118.736 118.736 118.182 0.554 RESID 58 (M): HA 3.928 3.928 4.147 -0.219 RESID 58 (M): C 177.021 177.021 177.879 -0.858 RESID 58 (M): CA 58.534 58.534 59.193 -0.659 RESID 58 (M): CB 32.065 32.065 32.102 -0.037 RESID 58 (M): H 8.443 8.443 8.339 0.104 RESID 59 (K): N 116.214 116.214 118.528 -2.314 RESID 59 (K): HA 3.968 3.968 3.982 -0.014 RESID 59 (K): C 178.893 178.893 178.481 0.412 RESID 59 (K): CA 58.866 58.866 59.638 -0.772 RESID 59 (K): CB 32.065 32.065 32.149 -0.084 RESID 59 (K): H 7.629 7.629 7.860 -0.231 RESID 60 (E): N 117.288 117.288 116.880 0.408 RESID 60 (E): HA 4.035 4.035 4.164 -0.129 RESID 60 (E): C 178.173 178.173 178.434 -0.261 RESID 60 (E): CA 58.229 58.229 58.281 -0.052 RESID 60 (E): CB 29.806 29.806 29.686 0.121 RESID 60 (E): H 7.599 7.599 7.524 0.075 RESID 61 (L): N 116.163 116.163 118.866 -2.703 RESID 61 (L): HA 4.370 4.370 4.178 0.192 RESID 61 (L): C 178.893 178.893 177.743 1.150 RESID 61 (L): CA 55.239 55.239 56.243 -1.004 RESID 61 (L): CB 43.941 43.941 42.214 1.727 RESID 61 (L): H 8.060 8.060 7.279 0.781 RESID 62 (D): N 116.934 116.934 118.162 -1.228 RESID 62 (D): HA 4.666 4.666 4.851 -0.185 RESID 62 (D): CA 53.245 53.245 53.751 -0.506 RESID 62 (D): CB 39.009 39.009 40.399 -1.390 RESID 62 (D): H 8.012 8.012 8.030 -0.018 RESID 63 (E): N 129.388 129.388 126.728 2.660 RESID 63 (E): HA 4.022 4.022 4.046 -0.024 RESID 63 (E): C 177.519 177.519 177.826 -0.307 RESID 63 (E): CA 58.672 58.672 58.730 -0.058 RESID 63 (E): CB 30.507 30.507 29.934 0.573 RESID 63 (E): H 8.356 8.356 8.342 0.014 RESID 64 (N): N 112.751 112.751 116.360 -3.609 RESID 64 (N): HA 4.733 4.733 4.541 0.192 RESID 64 (N): C 176.498 176.498 175.998 0.500 RESID 64 (N): CA 51.889 51.889 54.384 -2.495 RESID 64 (N): CB 37.172 37.172 38.927 -1.755 RESID 64 (N): H 7.997 7.997 8.069 -0.072 RESID 65 (G): N 109.265 109.265 106.858 2.407 RESID 65 (G): CA 47.403 47.403 45.565 1.838 RESID 65 (G): H 7.552 7.552 8.172 -0.620 RESID 66 (D): N 119.331 119.331 121.919 -2.588 RESID 66 (D): HA 4.532 4.532 4.468 0.064 RESID 66 (D): CA 53.190 53.190 54.306 -1.116 RESID 66 (D): CB 40.243 40.243 40.903 -0.660 RESID 66 (D): H 8.124 8.124 7.970 0.154 RESID 67 (G): N 113.348 113.348 107.834 5.514 RESID 67 (G): CA 45.604 45.604 45.015 0.589 RESID 67 (G): H 10.285 10.285 9.222 1.063 RESID 68 (E): N 117.060 117.060 119.112 -2.052 RESID 68 (E): HA 4.801 4.801 4.808 -0.007 RESID 68 (E): C 175.176 175.176 175.041 0.135 RESID 68 (E): CA 54.510 54.510 54.876 -0.366 RESID 68 (E): CB 36.223 36.223 32.491 3.732 RESID 68 (E): H 7.732 7.732 8.867 -1.135 RESID 69 (V): N 125.264 125.264 121.069 4.195 RESID 69 (V): HA 5.240 5.240 4.709 0.531 RESID 69 (V): C 175.961 175.961 175.175 0.786 RESID 69 (V): CA 61.144 61.144 60.438 0.706 RESID 69 (V): CB 33.685 33.685 33.384 0.301 RESID 69 (V): H 9.392 9.392 8.935 0.457 RESID 70 (D): N 129.378 129.378 125.795 3.583 RESID 70 (D): HA 5.161 5.161 5.000 0.161 RESID 70 (D): C 175.032 175.032 176.742 -1.710 RESID 70 (D): CA 52.415 52.415 52.645 -0.230 RESID 70 (D): CB 41.839 41.839 43.916 -2.077 RESID 70 (D): H 9.112 9.112 7.996 1.116 RESID 71 (F): N 118.452 118.452 122.514 -4.062 RESID 71 (F): HA 2.913 2.913 3.257 -0.344 RESID 71 (F): C 176.576 176.576 176.991 -0.415 RESID 71 (F): CA 63.434 63.434 60.272 3.162 RESID 71 (F): CB 39.231 39.231 38.747 0.484 RESID 71 (F): H 8.948 8.948 9.256 -0.308 RESID 72 (Q): N 116.934 116.934 117.118 -0.184 RESID 72 (Q): HA 3.688 3.688 3.834 -0.146 RESID 72 (Q): C 178.056 178.056 178.216 -0.160 RESID 72 (Q): CA 59.593 59.593 59.670 -0.078 RESID 72 (Q): CB 28.164 28.164 28.294 -0.130 RESID 72 (Q): H 8.012 8.012 8.367 -0.355 RESID 73 (E): N 120.208 120.208 120.473 -0.265 RESID 73 (E): HA 4.066 4.066 4.066 0.000 RESID 73 (E): CA 58.506 58.506 59.329 -0.823 RESID 73 (E): CB 30.117 30.117 29.299 0.818 RESID 73 (E): H 8.308 8.308 7.693 0.615 RESID 74 (Y): N 121.623 121.623 121.777 -0.154 RESID 74 (Y): HA 4.089 4.089 4.191 -0.102 RESID 74 (Y): C 176.485 176.485 177.649 -1.164 RESID 74 (Y): CA 59.475 59.475 61.702 -2.227 RESID 74 (Y): CB 38.006 38.006 38.804 -0.798 RESID 74 (Y): H 8.339 8.339 8.647 -0.308 RESID 75 (V): N 120.827 120.827 119.560 1.267 RESID 75 (V): HA 2.874 2.874 3.711 -0.837 RESID 75 (V): C 176.563 176.563 178.008 -1.445 RESID 75 (V): CA 66.354 66.354 67.020 -0.666 RESID 75 (V): CB 30.651 30.651 31.626 -0.975 RESID 75 (V): H 8.088 8.088 8.416 -0.328 RESID 76 (V): N 120.216 120.216 118.190 2.026 RESID 76 (V): HA 3.415 3.415 3.713 -0.298 RESID 76 (V): C 178.645 178.645 177.639 1.006 RESID 76 (V): CA 66.858 66.858 66.404 0.453 RESID 76 (V): CB 31.300 31.300 31.126 0.174 RESID 76 (V): H 7.132 7.132 7.961 -0.829 RESID 77 (L): N 120.900 120.900 122.043 -1.143 RESID 77 (L): HA 4.028 4.028 3.903 0.125 RESID 77 (L): C 177.362 177.362 178.213 -0.851 RESID 77 (L): CA 57.675 57.675 58.450 -0.775 RESID 77 (L): CB 40.555 40.555 41.643 -1.088 RESID 77 (L): H 6.860 6.860 7.840 -0.980 RESID 78 (V): N 116.991 116.991 115.464 1.527 RESID 78 (V): HA 3.123 3.123 3.456 -0.333 RESID 78 (V): C 179.142 179.142 177.790 1.352 RESID 78 (V): CA 66.828 66.828 65.940 0.888 RESID 78 (V): CB 31.301 31.301 31.207 0.094 RESID 78 (V): H 7.519 7.519 7.956 -0.437 RESID 79 (A): N 124.679 124.679 122.765 1.914 RESID 79 (A): HA 3.687 3.687 4.017 -0.330 RESID 79 (A): C 178.213 178.213 179.081 -0.868 RESID 79 (A): CA 56.008 56.008 54.898 1.109 RESID 79 (A): CB 17.817 17.817 18.323 -0.506 RESID 79 (A): H 8.964 8.964 8.194 0.770 RESID 80 (A): N 120.376 120.376 121.493 -1.117 RESID 80 (A): HA 4.034 4.034 4.074 -0.040 RESID 80 (A): C 181.852 181.852 179.636 2.216 RESID 80 (A): CA 55.283 55.283 55.004 0.279 RESID 80 (A): CB 17.800 17.800 18.327 -0.527 RESID 80 (A): H 7.794 7.794 8.354 -0.560 RESID 81 (L): N 119.275 119.275 118.479 0.796 RESID 81 (L): HA 4.040 4.040 4.040 -0.000 RESID 81 (L): C 179.168 179.168 179.396 -0.228 RESID 81 (L): CA 57.345 57.345 57.872 -0.527 RESID 81 (L): CB 41.645 41.645 40.876 0.769 RESID 81 (L): H 8.494 8.494 8.236 0.258 RESID 82 (T): N 119.781 119.781 116.724 3.057 RESID 82 (T): HA 3.800 3.800 3.885 -0.085 RESID 82 (T): CA 68.473 68.473 67.346 1.127 RESID 82 (T): CB 67.796 67.796 68.620 -0.824 RESID 82 (T): H 8.418 8.418 7.852 0.566 RESID 83 (V): N 122.419 122.419 121.843 0.576 RESID 83 (V): HA 3.702 3.702 3.750 -0.048 RESID 83 (V): C 177.781 177.781 176.559 1.222 RESID 83 (V): CA 67.311 67.311 65.677 1.633 RESID 83 (V): CB 31.675 31.675 31.602 0.073 RESID 83 (V): H 8.164 8.164 8.167 -0.003 RESID 84 (A): N 121.470 121.470 121.648 -0.178 RESID 84 (A): HA 4.148 4.148 4.106 0.042 RESID 84 (A): C 180.032 180.032 179.585 0.447 RESID 84 (A): CA 55.105 55.105 55.163 -0.057 RESID 84 (A): CB 17.798 17.798 17.828 -0.030 RESID 84 (A): H 7.877 7.877 8.357 -0.480 RESID 85 (C): N 117.473 117.473 118.902 -1.429 RESID 85 (C): HA 4.424 4.424 4.354 0.070 RESID 85 (C): C 176.092 176.092 176.837 -0.745 RESID 85 (C): CA 57.980 57.980 63.026 -5.046 RESID 85 (C): CB 40.555 40.555 26.125 14.430 RESID 85 (C): H 8.370 8.370 8.317 0.053 RESID 86 (N): N 119.886 119.886 118.692 1.194 RESID 86 (N): HA 4.236 4.236 4.538 -0.302 RESID 86 (N): CA 57.260 57.260 56.835 0.425 RESID 86 (N): CB 39.678 39.678 38.471 1.207 RESID 87 (N): N 117.136 117.136 118.686 -1.550 RESID 87 (N): HA 4.400 4.400 4.547 -0.147 RESID 87 (N): CA 55.032 55.032 56.140 -1.108 RESID 87 (N): CB 37.829 37.829 38.157 -0.328 RESID 87 (N): H 8.136 8.136 8.477 -0.341 RESID 88 (F): N 119.001 119.001 121.759 -2.758 RESID 88 (F): HA 4.290 4.290 4.244 0.046 RESID 88 (F): CA 59.697 59.697 61.370 -1.673 RESID 88 (F): CB 39.206 39.206 39.246 -0.040 RESID 88 (F): H 7.865 7.865 8.084 -0.219 RESID 89 (F): N 118.050 118.050 117.736 0.314 RESID 89 (F): HA 4.210 4.210 4.176 0.034 RESID 89 (F): CA 59.500 59.500 60.916 -1.416 RESID 89 (F): CB 39.487 39.487 39.583 -0.096 RESID 89 (F): H 7.924 7.924 8.353 -0.429 RESID 90 (W): N 119.104 119.104 120.035 -0.931 RESID 90 (W): HA 4.476 4.476 4.423 0.053 RESID 90 (W): CA 57.688 57.688 58.738 -1.050 RESID 90 (W): CB 29.494 29.494 30.445 -0.952 RESID 90 (W): H 7.848 7.848 8.170 -0.322 RESID 91 (E): N 120.457 120.457 118.051 2.406 RESID 91 (E): HA 4.129 4.129 4.464 -0.335 RESID 91 (E): CA 57.039 57.039 55.456 1.583 RESID 91 (E): CB 30.033 30.033 31.226 -1.192 RESID 91 (E): H 7.816 7.816 8.020 -0.204 RESID 92 (N): N 125.418 125.418 120.092 5.326 RESID 92 (N): HA 4.410 4.410 4.305 0.105 RESID 92 (N): CA 54.731 54.731 55.257 -0.526 RESID 92 (N): CB 41.074 41.074 38.839 2.235 RESID 92 (N): H 7.846 7.846 8.485 -0.639 N HA C CA CB H RESID 3 (E): 3.148 0.079 0.535 1.362 -0.025 0.847 RESID 4 (L): -0.897 -0.024 ----- 0.309 0.956 0.859 RESID 5 (E): 0.253 -0.047 0.233 0.433 0.169 -0.354 RESID 6 (T): 0.347 -0.078 ----- -0.064 0.216 0.326 RESID 7 (A): 1.413 0.070 ----- 0.529 -0.173 -0.037 RESID 8 (M): -0.959 -0.171 -0.967 1.061 1.532 0.016 RESID 9 (E): -1.365 -0.139 -0.272 0.105 -0.213 -0.338 RESID 10 (T): 0.197 0.023 ----- 0.301 -0.757 0.202 RESID 11 (L): -2.235 -0.175 1.816 0.885 0.166 -0.160 RESID 12 (I): -0.813 0.154 ----- -0.083 1.732 -0.764 RESID 13 (N): 2.728 -0.023 0.634 0.165 -0.045 0.440 RESID 14 (V): 2.656 -0.020 -0.187 0.062 0.083 0.725 RESID 15 (F): -4.308 -0.092 0.763 0.319 0.547 -1.234 RESID 16 (H): -4.653 0.907 ----- -0.679 -0.753 -0.779 RESID 17 (A): 1.446 0.263 -0.777 -0.827 -0.447 0.105 RESID 18 (H): -2.748 0.220 -2.145 -2.224 3.197 -1.261 RESID 19 (S): -1.415 -0.501 ----- 0.316 -0.681 0.470 RESID 20 (G): 2.605 ----- ----- -0.581 ----- 0.197 RESID 21 (K): 1.936 0.009 0.132 1.225 0.024 -0.230 RESID 22 (E): -1.419 0.236 -0.209 -0.756 0.529 1.696 RESID 23 (G): ----- ----- ----- 0.222 ----- ----- RESID 25 (K): ----- 0.292 ----- -0.295 -1.038 ----- RESID 26 (Y): 5.556 -0.045 -1.081 -1.953 -0.512 1.651 RESID 27 (K): -5.014 0.245 0.511 0.085 2.131 -0.730 RESID 28 (L): -1.401 0.254 ----- 0.084 -2.609 0.579 RESID 29 (S): -0.158 -0.261 -1.046 -0.539 -0.541 1.728 RESID 30 (K): -2.764 -0.030 -0.740 0.293 -0.342 -0.315 RESID 31 (K): 1.509 -0.145 ----- 0.477 1.163 -0.391 RESID 32 (E): -0.990 -0.202 ----- -0.276 0.922 -0.024 RESID 33 (L): 2.059 -0.089 -1.087 -0.796 0.445 0.395 RESID 34 (K): -0.120 -0.266 ----- 1.218 0.102 -0.168 RESID 35 (E): -2.102 -0.135 -0.177 0.468 -0.881 -0.065 RESID 36 (L): 2.489 -0.608 ----- 2.463 0.369 0.130 RESID 37 (L): 0.323 -0.241 ----- 0.322 1.001 0.265 RESID 38 (Q): -1.872 -0.277 -0.544 -0.009 0.023 0.860 RESID 39 (T): 0.996 0.035 0.324 0.441 0.542 -0.083 RESID 40 (E): -2.610 0.269 1.147 -0.620 0.657 0.325 RESID 41 (L): 0.151 0.317 ----- -1.261 0.504 -0.458 RESID 42 (S): -1.429 -0.410 -0.050 2.230 -1.294 -0.581 RESID 43 (G): 0.821 ----- ----- -0.766 ----- 0.071 RESID 44 (F): 2.599 0.200 -0.631 -1.383 0.979 -0.058 RESID 45 (L): 0.472 -0.171 ----- -0.835 0.666 0.418 RESID 46 (D): -0.198 -0.007 ----- -1.476 -0.274 -0.302 RESID 47 (A): -1.133 0.093 ----- -1.702 0.564 -0.454 RESID 48 (Q): -0.267 -0.002 -1.572 -1.168 -0.378 -0.235 RESID 49 (K): ----- 0.162 ----- -1.555 0.931 ----- RESID 50 (D): -1.476 -0.100 ----- -0.076 0.780 -0.044 RESID 51 (V): -0.015 0.012 ----- -1.284 0.265 -0.133 RESID 52 (D): 0.992 0.107 -0.591 -1.114 1.064 -0.213 RESID 53 (A): -0.128 -0.123 0.603 0.007 0.549 0.327 RESID 54 (V): -1.897 -0.182 -0.028 0.147 -0.883 0.453 RESID 55 (D): 1.384 -0.172 ----- -0.091 0.818 -0.873 RESID 56 (K): -0.877 -0.105 -0.534 0.116 -0.230 -0.341 RESID 57 (V): 0.683 -0.033 -0.552 -0.461 -0.611 -0.219 RESID 58 (M): 0.554 -0.219 -0.858 -0.659 -0.037 0.104 RESID 59 (K): -2.314 -0.014 0.412 -0.772 -0.084 -0.231 RESID 60 (E): 0.408 -0.129 -0.261 -0.052 0.121 0.075 RESID 61 (L): -2.703 0.192 1.150 -1.004 1.727 0.781 RESID 62 (D): -1.228 -0.185 ----- -0.506 -1.390 -0.018 RESID 63 (E): 2.660 -0.024 -0.307 -0.058 0.573 0.014 RESID 64 (N): -3.609 0.192 0.500 -2.495 -1.755 -0.072 RESID 65 (G): 2.407 ----- ----- 1.838 ----- -0.620 RESID 66 (D): -2.588 0.064 ----- -1.116 -0.660 0.154 RESID 67 (G): 5.514 ----- ----- 0.589 ----- 1.063 RESID 68 (E): -2.052 -0.007 0.135 -0.366 3.732 -1.135 RESID 69 (V): 4.195 0.531 0.786 0.706 0.301 0.457 RESID 70 (D): 3.583 0.161 -1.710 -0.230 -2.077 1.116 RESID 71 (F): -4.062 -0.344 -0.415 3.162 0.484 -0.308 RESID 72 (Q): -0.184 -0.146 -0.160 -0.078 -0.130 -0.355 RESID 73 (E): -0.265 0.000 ----- -0.823 0.818 0.615 RESID 74 (Y): -0.154 -0.102 -1.164 -2.227 -0.798 -0.308 RESID 75 (V): 1.267 -0.837 -1.445 -0.666 -0.975 -0.328 RESID 76 (V): 2.026 -0.298 1.006 0.453 0.174 -0.829 RESID 77 (L): -1.143 0.125 -0.851 -0.775 -1.088 -0.980 RESID 78 (V): 1.527 -0.333 1.352 0.888 0.094 -0.437 RESID 79 (A): 1.914 -0.330 -0.868 1.109 -0.506 0.770 RESID 80 (A): -1.117 -0.040 2.216 0.279 -0.527 -0.560 RESID 81 (L): 0.796 -0.000 -0.228 -0.527 0.769 0.258 RESID 82 (T): 3.057 -0.085 ----- 1.127 -0.824 0.566 RESID 83 (V): 0.576 -0.048 1.222 1.633 0.073 -0.003 RESID 84 (A): -0.178 0.042 0.447 -0.057 -0.030 -0.480 RESID 85 (C): -1.429 0.070 -0.745 -5.046 14.430 0.053 RESID 86 (N): 1.194 -0.302 ----- 0.425 1.207 ----- RESID 87 (N): -1.550 -0.147 ----- -1.108 -0.328 -0.341 RESID 88 (F): -2.758 0.046 ----- -1.673 -0.040 -0.219 RESID 89 (F): 0.314 0.034 ----- -1.416 -0.096 -0.429 RESID 90 (W): -0.931 0.053 ----- -1.050 -0.952 -0.322 RESID 91 (E): 2.406 -0.335 ----- 1.583 -1.192 -0.204 RESID 92 (N): 5.326 0.105 ----- -0.526 2.235 -0.639 DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 86 Average Difference: -0.034 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 95 Average Difference: -0.009 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 51 Average Difference: 0.123 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 90 Average Difference: 0.203 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.877 ppm Count: 85 Average Difference: -0.308 +/- 1.863 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 85 Average Difference: 0.007 +/- 0.602 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.383 0.374 RESID 2 (S): CA 57.482 57.482 60.000 -2.518 RESID 2 (S): CB 64.893 64.893 63.316 1.577 RESID 3 (E): N 123.948 123.948 123.089 0.859 RESID 3 (E): HA 4.125 4.125 4.081 0.044 RESID 3 (E): C 179.443 179.443 178.681 0.762 RESID 3 (E): CA 60.300 60.300 59.240 1.060 RESID 3 (E): CB 29.572 29.572 29.132 0.440 RESID 3 (E): H 9.442 9.442 8.666 0.776 RESID 4 (L): N 120.236 120.236 120.373 -0.137 RESID 4 (L): HA 4.075 4.075 4.008 0.067 RESID 4 (L): CA 58.091 58.091 57.840 0.251 RESID 4 (L): CB 42.502 42.502 41.949 0.553 RESID 4 (L): H 8.907 8.907 7.586 1.321 RESID 5 (E): N 119.034 119.034 118.592 0.442 RESID 5 (E): HA 3.968 3.968 4.084 -0.116 RESID 5 (E): C 179.234 179.234 179.141 0.093 RESID 5 (E): CA 60.140 60.140 59.209 0.931 RESID 5 (E): CB 29.416 29.416 29.049 0.367 RESID 5 (E): H 8.296 8.296 8.358 -0.062 RESID 6 (T): N 116.586 116.586 117.282 -0.696 RESID 6 (T): HA 4.008 4.008 3.972 0.036 RESID 6 (T): CA 66.397 66.397 66.492 -0.095 RESID 6 (T): CB 68.595 68.595 68.604 -0.009 RESID 6 (T): H 8.282 8.282 8.597 -0.315 RESID 7 (A): N 126.275 126.275 124.519 1.756 RESID 7 (A): HA 4.183 4.183 4.077 0.106 RESID 7 (A): CA 55.613 55.613 55.092 0.521 RESID 7 (A): CB 17.940 17.940 18.258 -0.318 RESID 7 (A): H 8.141 8.141 8.111 0.030 RESID 8 (M): N 117.071 117.071 117.929 -0.858 RESID 8 (M): HA 3.834 3.834 4.032 -0.198 RESID 8 (M): C 177.846 177.846 178.844 -0.998 RESID 8 (M): CA 60.757 60.757 59.534 1.223 RESID 8 (M): CB 34.012 34.012 32.413 1.599 RESID 8 (M): H 8.269 8.269 8.225 0.044 RESID 9 (E): N 117.667 117.667 118.423 -0.756 RESID 9 (E): HA 3.928 3.928 4.144 -0.216 RESID 9 (E): C 178.933 178.933 179.245 -0.312 RESID 9 (E): CA 59.863 59.863 59.496 0.367 RESID 9 (E): CB 29.261 29.261 28.895 0.366 RESID 9 (E): H 8.105 8.105 8.671 -0.566 RESID 10 (T): N 118.326 118.326 118.192 0.134 RESID 10 (T): HA 4.075 4.075 4.081 -0.006 RESID 10 (T): CA 67.311 67.311 67.140 0.171 RESID 10 (T): CB 67.934 67.934 68.455 -0.521 RESID 10 (T): H 8.407 8.407 8.187 0.220 RESID 11 (L): N 119.765 119.765 121.819 -2.054 RESID 11 (L): HA 3.928 3.928 4.062 -0.134 RESID 11 (L): C 180.896 180.896 179.032 1.864 RESID 11 (L): CA 59.281 59.281 58.414 0.867 RESID 11 (L): CB 41.600 41.600 41.352 0.248 RESID 11 (L): H 8.131 8.131 8.191 -0.060 RESID 12 (I): N 119.540 119.540 120.308 -0.768 RESID 12 (I): HA 3.955 3.955 3.850 0.105 RESID 12 (I): CA 65.732 65.732 65.824 -0.092 RESID 12 (I): CB 39.386 39.386 37.657 1.729 RESID 12 (I): H 7.715 7.715 8.474 -0.759 RESID 13 (N): N 121.587 121.587 118.938 2.649 RESID 13 (N): HA 4.531 4.531 4.536 -0.005 RESID 13 (N): C 178.867 178.867 178.200 0.667 RESID 13 (N): CA 56.429 56.429 56.215 0.214 RESID 13 (N): CB 38.062 38.062 38.214 -0.152 RESID 13 (N): H 9.040 9.040 8.523 0.517 RESID 14 (V): N 120.603 120.603 117.865 2.738 RESID 14 (V): HA 3.807 3.807 3.709 0.098 RESID 14 (V): C 177.113 177.113 177.091 0.022 RESID 14 (V): CA 66.508 66.508 65.956 0.552 RESID 14 (V): CB 31.597 31.597 31.180 0.416 RESID 14 (V): H 8.954 8.954 8.204 0.750 RESID 15 (F): N 117.585 117.585 121.808 -4.223 RESID 15 (F): HA 3.459 3.459 3.969 -0.510 RESID 15 (F): C 177.257 177.257 177.192 0.065 RESID 15 (F): CA 62.576 62.576 61.064 1.512 RESID 15 (F): CB 39.052 39.052 38.735 0.317 RESID 15 (F): H 6.956 6.956 8.270 -1.314 RESID 16 (H): N 115.204 115.204 119.830 -4.626 RESID 16 (H): HA 4.839 4.839 3.944 0.895 RESID 16 (H): CA 58.478 58.478 59.586 -1.108 RESID 16 (H): CB 28.920 28.920 30.126 -1.206 RESID 16 (H): H 7.736 7.736 8.622 -0.886 RESID 17 (A): N 123.201 123.201 121.754 1.447 RESID 17 (A): HA 4.036 4.036 3.898 0.138 RESID 17 (A): C 178.867 178.867 179.399 -0.532 RESID 17 (A): CA 54.145 54.145 55.058 -0.913 RESID 17 (A): CB 17.661 17.661 18.069 -0.408 RESID 17 (A): H 8.066 8.066 8.035 0.031 RESID 18 (H): N 113.974 113.974 115.448 -1.474 RESID 18 (H): HA 4.372 4.372 4.152 0.220 RESID 18 (H): C 175.568 175.568 177.220 -1.652 RESID 18 (H): CA 57.413 57.413 57.184 0.229 RESID 18 (H): CB 32.753 32.753 29.616 3.138 RESID 18 (H): H 7.047 7.047 8.261 -1.214 RESID 19 (S): N 113.745 113.745 116.837 -3.092 RESID 19 (S): HA 3.658 3.658 3.991 -0.333 RESID 19 (S): CA 61.247 61.247 60.599 0.648 RESID 19 (S): CB 61.323 61.323 61.965 -0.642 RESID 19 (S): H 8.470 8.470 7.925 0.545 RESID 20 (G): N 111.711 111.711 108.952 2.759 RESID 20 (G): CA 45.382 45.382 45.892 -0.511 RESID 20 (G): H 7.739 7.739 7.498 0.241 RESID 21 (K): N 122.328 122.328 120.810 1.518 RESID 21 (K): HA 3.914 3.914 3.945 -0.031 RESID 21 (K): C 177.192 177.192 177.178 0.014 RESID 21 (K): CA 59.337 59.337 58.248 1.089 RESID 21 (K): CB 32.688 32.688 32.789 -0.101 RESID 21 (K): H 7.200 7.200 7.553 -0.353 RESID 22 (E): N 115.975 115.975 117.393 -1.418 RESID 22 (E): HA 4.657 4.657 4.393 0.264 RESID 22 (E): C 175.882 175.882 175.684 0.198 RESID 22 (E): CA 54.104 54.104 55.033 -0.929 RESID 22 (E): CB 33.003 33.003 32.725 0.278 RESID 22 (E): H 9.369 9.369 7.730 1.639 RESID 23 (G): CA 45.836 45.836 45.259 0.577 RESID 25 (K): HA 4.276 4.276 3.874 0.402 RESID 25 (K): CA 57.980 57.980 58.374 -0.394 RESID 25 (K): CB 31.208 31.208 32.464 -1.256 RESID 26 (Y): N 119.825 119.825 114.589 5.236 RESID 26 (Y): HA 4.705 4.705 4.778 -0.073 RESID 26 (Y): C 173.696 173.696 174.639 -0.943 RESID 26 (Y): CA 56.180 56.180 57.228 -1.048 RESID 26 (Y): CB 38.049 38.049 38.394 -0.345 RESID 26 (Y): H 9.414 9.414 7.671 1.743 RESID 27 (K): N 114.922 114.922 119.885 -4.963 RESID 27 (K): HA 5.120 5.120 4.854 0.266 RESID 27 (K): C 174.678 174.678 174.262 0.416 RESID 27 (K): CA 54.990 54.990 54.915 0.075 RESID 27 (K): CB 38.841 38.841 36.714 2.127 RESID 27 (K): H 7.107 7.107 7.865 -0.758 RESID 28 (L): N 125.976 125.976 127.887 -1.911 RESID 28 (L): HA 5.184 5.184 4.877 0.307 RESID 28 (L): CA 52.775 52.775 52.519 0.256 RESID 28 (L): CB 43.037 43.037 46.124 -3.087 RESID 28 (L): H 9.757 9.757 9.145 0.612 RESID 29 (S): N 121.025 121.025 120.680 0.345 RESID 29 (S): HA 4.558 4.558 4.781 -0.223 RESID 29 (S): C 174.338 174.338 175.386 -1.048 RESID 29 (S): CA 56.208 56.208 56.366 -0.158 RESID 29 (S): CB 65.480 65.480 66.084 -0.604 RESID 29 (S): H 9.908 9.908 8.056 1.852 RESID 30 (K): N 120.385 120.385 123.011 -2.626 RESID 30 (K): HA 3.847 3.847 3.856 -0.009 RESID 30 (K): C 177.859 177.859 178.491 -0.632 RESID 30 (K): CA 61.302 61.302 61.035 0.266 RESID 30 (K): CB 32.011 32.011 32.476 -0.465 RESID 30 (K): H 8.845 8.845 9.126 -0.281 RESID 31 (K): N 118.358 118.358 116.684 1.674 RESID 31 (K): HA 3.901 3.901 4.029 -0.128 RESID 31 (K): CA 59.613 59.613 59.130 0.483 RESID 31 (K): CB 32.999 32.999 31.807 1.192 RESID 31 (K): H 7.924 7.924 8.337 -0.413 RESID 32 (E): N 119.355 119.355 120.230 -0.875 RESID 32 (E): HA 3.901 3.901 4.026 -0.125 RESID 32 (E): CA 58.838 58.838 59.064 -0.226 RESID 32 (E): CB 30.663 30.663 29.577 1.086 RESID 32 (E): H 7.502 7.502 7.486 0.016 RESID 33 (L): N 119.533 119.533 117.723 1.810 RESID 33 (L): HA 3.908 3.908 4.365 -0.457 RESID 33 (L): C 177.571 177.571 179.130 -1.559 RESID 33 (L): CA 57.775 57.775 57.967 -0.192 RESID 33 (L): CB 41.489 41.489 41.248 0.241 RESID 33 (L): H 9.076 9.076 8.399 0.677 RESID 34 (K): N 119.251 119.251 119.325 -0.074 RESID 34 (K): HA 3.646 3.646 3.925 -0.279 RESID 34 (K): CA 60.583 60.583 59.460 1.123 RESID 34 (K): CB 32.065 32.065 31.970 0.095 RESID 34 (K): H 8.262 8.262 8.367 -0.105 RESID 35 (E): N 117.642 117.642 119.689 -2.047 RESID 35 (E): HA 3.995 3.995 4.086 -0.091 RESID 35 (E): C 178.776 178.776 178.975 -0.199 RESID 35 (E): CA 59.586 59.586 59.160 0.426 RESID 35 (E): CB 28.949 28.949 29.733 -0.784 RESID 35 (E): H 7.742 7.742 7.832 -0.090 RESID 36 (L): N 124.753 124.753 122.687 2.066 RESID 36 (L): HA 2.696 2.696 4.099 -1.403 RESID 36 (L): CA 59.697 59.697 57.788 1.909 RESID 36 (L): CB 41.968 41.968 42.257 -0.289 RESID 36 (L): H 8.304 8.304 8.365 -0.061 RESID 37 (L): N 119.058 119.058 118.142 0.916 RESID 37 (L): HA 3.727 3.727 3.970 -0.243 RESID 37 (L): CA 58.312 58.312 58.236 0.076 RESID 37 (L): CB 41.800 41.800 40.690 1.110 RESID 37 (L): H 8.684 8.684 8.672 0.012 RESID 38 (Q): N 114.728 114.728 116.599 -1.871 RESID 38 (Q): HA 3.941 3.941 4.223 -0.282 RESID 38 (Q): C 177.584 177.584 178.148 -0.564 RESID 38 (Q): CA 58.478 58.478 58.710 -0.232 RESID 38 (Q): CB 29.027 29.027 28.828 0.199 RESID 38 (Q): H 8.510 8.510 7.684 0.826 RESID 39 (T): N 110.419 110.419 111.067 -0.648 RESID 39 (T): HA 4.238 4.238 4.175 0.063 RESID 39 (T): C 176.341 176.341 176.132 0.209 RESID 39 (T): CA 64.874 64.874 64.837 0.037 RESID 39 (T): CB 69.919 69.919 68.818 1.101 RESID 39 (T): H 7.863 7.863 7.944 -0.081 RESID 40 (E): N 117.514 117.514 120.340 -2.826 RESID 40 (E): HA 4.753 4.753 4.425 0.328 RESID 40 (E): C 177.807 177.807 176.971 0.836 RESID 40 (E): CA 56.482 56.482 57.498 -1.016 RESID 40 (E): CB 31.789 31.789 30.853 0.936 RESID 40 (E): H 8.468 8.468 8.426 0.042 RESID 41 (L): N 121.141 121.141 121.160 -0.019 RESID 41 (L): HA 5.013 5.013 4.650 0.363 RESID 41 (L): CA 52.830 52.830 54.376 -1.546 RESID 41 (L): CB 43.623 43.623 43.230 0.393 RESID 41 (L): H 7.682 7.682 8.213 -0.531 RESID 42 (S): N 116.557 116.557 117.855 -1.298 RESID 42 (S): HA 4.055 4.055 4.497 -0.442 RESID 42 (S): C 176.537 176.537 176.527 0.010 RESID 42 (S): CA 61.552 61.552 60.450 1.102 RESID 42 (S): CB 62.783 62.783 64.497 -1.714 RESID 42 (S): H 8.186 8.186 8.820 -0.634 RESID 43 (G): N 111.517 111.517 111.132 0.385 RESID 43 (G): CA 46.047 46.047 46.830 -0.783 RESID 43 (G): H 8.880 8.880 8.837 0.043 RESID 44 (F): N 122.405 122.405 119.291 3.114 RESID 44 (F): HA 4.357 4.357 4.192 0.165 RESID 44 (F): C 176.851 176.851 177.302 -0.451 RESID 44 (F): CA 59.835 59.835 61.095 -1.260 RESID 44 (F): CB 39.620 39.620 38.597 1.022 RESID 44 (F): H 7.972 7.972 8.092 -0.120 RESID 45 (L): N 119.444 119.444 118.100 1.344 RESID 45 (L): HA 3.929 3.929 4.194 -0.265 RESID 45 (L): CA 56.263 56.263 56.689 -0.426 RESID 45 (L): CB 41.957 41.957 41.409 0.548 RESID 45 (L): H 8.148 8.148 7.765 0.383 RESID 46 (D): N 120.023 120.023 120.422 -0.399 RESID 46 (D): HA 4.376 4.376 4.337 0.039 RESID 46 (D): CA 55.682 55.682 56.550 -0.868 RESID 46 (D): CB 40.788 40.788 40.849 -0.061 RESID 46 (D): H 8.307 8.307 8.366 -0.059 RESID 47 (A): N 121.156 121.156 120.235 0.921 RESID 47 (A): HA 4.156 4.156 4.090 0.066 RESID 47 (A): CA 52.913 52.913 53.837 -0.924 RESID 47 (A): CB 18.654 18.654 18.876 -0.222 RESID 47 (A): H 7.606 7.606 7.540 0.066 RESID 48 (Q): N 116.408 116.408 117.838 -1.430 RESID 48 (Q): HA 4.136 4.136 4.408 -0.272 RESID 48 (Q): C 175.882 175.882 176.205 -0.323 RESID 48 (Q): CA 55.362 55.362 54.714 0.648 RESID 48 (Q): CB 28.482 28.482 28.526 -0.044 RESID 48 (Q): H 7.665 7.665 7.585 0.080 RESID 49 (K): HA 4.129 4.129 4.087 0.042 RESID 49 (K): CA 56.706 56.706 57.775 -1.069 RESID 49 (K): CB 32.298 32.298 32.678 -0.380 RESID 50 (D): N 118.824 118.824 119.179 -0.355 RESID 50 (D): HA 4.548 4.548 4.656 -0.108 RESID 50 (D): CA 53.965 53.965 54.253 -0.288 RESID 50 (D): CB 42.035 42.035 41.541 0.494 RESID 50 (D): H 7.982 7.982 7.971 0.011 RESID 51 (V): N 121.055 121.055 120.512 0.543 RESID 51 (V): HA 3.951 3.951 3.909 0.042 RESID 51 (V): CA 63.656 63.656 64.687 -1.031 RESID 51 (V): CB 32.000 32.000 31.861 0.139 RESID 51 (V): H 8.231 8.231 8.437 -0.206 RESID 52 (D): N 121.189 121.189 120.782 0.407 RESID 52 (D): HA 4.759 4.759 4.616 0.143 RESID 52 (D): C 176.367 176.367 177.358 -0.991 RESID 52 (D): CA 53.716 53.716 55.507 -1.791 RESID 52 (D): CB 40.399 40.399 39.303 1.096 RESID 52 (D): H 8.410 8.410 8.714 -0.304 RESID 53 (A): N 123.582 123.582 123.758 -0.176 RESID 53 (A): HA 3.932 3.932 4.046 -0.114 RESID 53 (A): C 179.208 179.208 178.800 0.408 RESID 53 (A): CA 55.267 55.267 55.178 0.088 RESID 53 (A): CB 19.157 19.157 18.499 0.658 RESID 53 (A): H 7.755 7.755 7.470 0.285 RESID 54 (V): N 116.235 116.235 118.484 -2.249 RESID 54 (V): HA 3.455 3.455 3.728 -0.273 RESID 54 (V): C 176.432 176.432 176.816 -0.384 RESID 54 (V): CA 66.244 66.244 65.804 0.440 RESID 54 (V): CB 30.764 30.764 31.137 -0.373 RESID 54 (V): H 8.300 8.300 7.628 0.672 RESID 55 (D): N 120.594 120.594 118.807 1.787 RESID 55 (D): HA 4.155 4.155 4.336 -0.181 RESID 55 (D): CA 57.584 57.584 57.975 -0.391 RESID 55 (D): CB 40.830 40.830 40.805 0.025 RESID 55 (D): H 7.684 7.684 7.671 0.013 RESID 56 (K): N 119.178 119.178 119.386 -0.208 RESID 56 (K): HA 3.928 3.928 4.035 -0.107 RESID 56 (K): C 178.697 178.697 179.337 -0.640 RESID 56 (K): CA 59.503 59.503 59.406 0.097 RESID 56 (K): CB 32.290 32.290 32.554 -0.264 RESID 56 (K): H 7.638 7.638 7.977 -0.339 RESID 57 (V): N 119.870 119.870 119.265 0.605 RESID 57 (V): HA 3.724 3.724 3.771 -0.047 RESID 57 (V): C 177.558 177.558 178.373 -0.815 RESID 57 (V): CA 65.926 65.926 66.436 -0.510 RESID 57 (V): CB 31.147 31.147 31.726 -0.579 RESID 57 (V): H 7.928 7.928 8.210 -0.282 RESID 58 (M): N 118.736 118.736 118.033 0.703 RESID 58 (M): HA 3.928 3.928 4.183 -0.255 RESID 58 (M): C 177.021 177.021 177.892 -0.871 RESID 58 (M): CA 58.534 58.534 58.791 -0.257 RESID 58 (M): CB 32.065 32.065 31.935 0.130 RESID 58 (M): H 8.443 8.443 8.504 -0.061 RESID 59 (K): N 116.214 116.214 118.966 -2.752 RESID 59 (K): HA 3.968 3.968 3.975 -0.007 RESID 59 (K): C 178.893 178.893 178.355 0.538 RESID 59 (K): CA 58.866 58.866 58.730 0.136 RESID 59 (K): CB 32.065 32.065 31.486 0.579 RESID 59 (K): H 7.629 7.629 7.895 -0.266 RESID 60 (E): N 117.288 117.288 118.101 -0.813 RESID 60 (E): HA 4.035 4.035 4.167 -0.132 RESID 60 (E): C 178.173 178.173 178.079 0.094 RESID 60 (E): CA 58.229 58.229 58.392 -0.163 RESID 60 (E): CB 29.806 29.806 29.474 0.332 RESID 60 (E): H 7.599 7.599 7.864 -0.265 RESID 61 (L): N 116.163 116.163 116.715 -0.552 RESID 61 (L): HA 4.370 4.370 4.156 0.214 RESID 61 (L): C 178.893 178.893 178.103 0.790 RESID 61 (L): CA 55.239 55.239 56.561 -1.322 RESID 61 (L): CB 43.941 43.941 42.312 1.629 RESID 61 (L): H 8.060 8.060 7.259 0.801 RESID 62 (D): N 116.934 116.934 118.690 -1.756 RESID 62 (D): HA 4.666 4.666 4.930 -0.264 RESID 62 (D): CA 53.245 53.245 53.690 -0.445 RESID 62 (D): CB 39.009 39.009 39.476 -0.467 RESID 62 (D): H 8.012 8.012 8.055 -0.043 RESID 63 (E): N 129.388 129.388 124.521 4.867 RESID 63 (E): HA 4.022 4.022 3.994 0.028 RESID 63 (E): C 177.519 177.519 177.850 -0.331 RESID 63 (E): CA 58.672 58.672 58.753 -0.081 RESID 63 (E): CB 30.507 30.507 29.904 0.603 RESID 63 (E): H 8.356 8.356 8.597 -0.241 RESID 64 (N): N 112.751 112.751 116.592 -3.841 RESID 64 (N): HA 4.733 4.733 4.511 0.222 RESID 64 (N): C 176.498 176.498 176.289 0.209 RESID 64 (N): CA 51.889 51.889 54.274 -2.385 RESID 64 (N): CB 37.172 37.172 39.179 -2.007 RESID 64 (N): H 7.997 7.997 7.825 0.172 RESID 65 (G): N 109.265 109.265 107.890 1.375 RESID 65 (G): CA 47.403 47.403 45.416 1.987 RESID 65 (G): H 7.552 7.552 8.446 -0.894 RESID 66 (D): N 119.331 119.331 120.986 -1.655 RESID 66 (D): HA 4.532 4.532 4.595 -0.063 RESID 66 (D): CA 53.190 53.190 52.921 0.269 RESID 66 (D): CB 40.243 40.243 40.794 -0.551 RESID 66 (D): H 8.124 8.124 8.174 -0.050 RESID 67 (G): N 113.348 113.348 108.737 4.611 RESID 67 (G): CA 45.604 45.604 45.613 -0.009 RESID 67 (G): H 10.285 10.285 9.194 1.091 RESID 68 (E): N 117.060 117.060 118.665 -1.605 RESID 68 (E): HA 4.801 4.801 4.826 -0.025 RESID 68 (E): C 175.176 175.176 174.953 0.223 RESID 68 (E): CA 54.510 54.510 54.709 -0.199 RESID 68 (E): CB 36.223 36.223 33.288 2.935 RESID 68 (E): H 7.732 7.732 8.766 -1.034 RESID 69 (V): N 125.264 125.264 120.922 4.342 RESID 69 (V): HA 5.240 5.240 4.684 0.556 RESID 69 (V): C 175.961 175.961 175.029 0.932 RESID 69 (V): CA 61.144 61.144 61.129 0.015 RESID 69 (V): CB 33.685 33.685 33.834 -0.149 RESID 69 (V): H 9.392 9.392 8.832 0.560 RESID 70 (D): N 129.378 129.378 125.132 4.246 RESID 70 (D): HA 5.161 5.161 4.973 0.188 RESID 70 (D): C 175.032 175.032 176.739 -1.707 RESID 70 (D): CA 52.415 52.415 52.338 0.077 RESID 70 (D): CB 41.839 41.839 43.615 -1.776 RESID 70 (D): H 9.112 9.112 8.987 0.125 RESID 71 (F): N 118.452 118.452 122.473 -4.021 RESID 71 (F): HA 2.913 2.913 3.218 -0.305 RESID 71 (F): C 176.576 176.576 177.012 -0.436 RESID 71 (F): CA 63.434 63.434 60.326 3.108 RESID 71 (F): CB 39.231 39.231 38.708 0.523 RESID 71 (F): H 8.948 8.948 9.160 -0.212 RESID 72 (Q): N 116.934 116.934 117.057 -0.123 RESID 72 (Q): HA 3.688 3.688 3.839 -0.151 RESID 72 (Q): C 178.056 178.056 178.249 -0.193 RESID 72 (Q): CA 59.593 59.593 59.612 -0.019 RESID 72 (Q): CB 28.164 28.164 28.309 -0.145 RESID 72 (Q): H 8.012 8.012 8.398 -0.386 RESID 73 (E): N 120.208 120.208 120.478 -0.270 RESID 73 (E): HA 4.066 4.066 4.068 -0.002 RESID 73 (E): CA 58.506 58.506 59.594 -1.088 RESID 73 (E): CB 30.117 30.117 29.455 0.662 RESID 73 (E): H 8.308 8.308 7.627 0.681 RESID 74 (Y): N 121.623 121.623 121.658 -0.035 RESID 74 (Y): HA 4.089 4.089 4.243 -0.154 RESID 74 (Y): C 176.485 176.485 177.658 -1.173 RESID 74 (Y): CA 59.475 59.475 61.826 -2.351 RESID 74 (Y): CB 38.006 38.006 38.832 -0.826 RESID 74 (Y): H 8.339 8.339 8.670 -0.331 RESID 75 (V): N 120.827 120.827 120.204 0.623 RESID 75 (V): HA 2.874 2.874 3.685 -0.811 RESID 75 (V): C 176.563 176.563 177.656 -1.093 RESID 75 (V): CA 66.354 66.354 66.921 -0.567 RESID 75 (V): CB 30.651 30.651 31.800 -1.149 RESID 75 (V): H 8.088 8.088 8.437 -0.349 RESID 76 (V): N 120.216 120.216 117.545 2.671 RESID 76 (V): HA 3.415 3.415 3.623 -0.208 RESID 76 (V): C 178.645 178.645 177.455 1.190 RESID 76 (V): CA 66.858 66.858 66.179 0.679 RESID 76 (V): CB 31.300 31.300 31.413 -0.113 RESID 76 (V): H 7.132 7.132 8.000 -0.868 RESID 77 (L): N 120.900 120.900 122.360 -1.460 RESID 77 (L): HA 4.028 4.028 3.918 0.110 RESID 77 (L): C 177.362 177.362 178.445 -1.083 RESID 77 (L): CA 57.675 57.675 58.230 -0.555 RESID 77 (L): CB 40.555 40.555 41.662 -1.107 RESID 77 (L): H 6.860 6.860 7.966 -1.106 RESID 78 (V): N 116.991 116.991 115.431 1.560 RESID 78 (V): HA 3.123 3.123 3.458 -0.335 RESID 78 (V): C 179.142 179.142 177.679 1.463 RESID 78 (V): CA 66.828 66.828 66.027 0.801 RESID 78 (V): CB 31.301 31.301 31.100 0.201 RESID 78 (V): H 7.519 7.519 7.936 -0.417 RESID 79 (A): N 124.679 124.679 122.922 1.757 RESID 79 (A): HA 3.687 3.687 4.024 -0.337 RESID 79 (A): C 178.213 178.213 179.045 -0.832 RESID 79 (A): CA 56.008 56.008 54.850 1.158 RESID 79 (A): CB 17.817 17.817 18.361 -0.544 RESID 79 (A): H 8.964 8.964 8.195 0.769 RESID 80 (A): N 120.376 120.376 121.498 -1.122 RESID 80 (A): HA 4.034 4.034 4.076 -0.042 RESID 80 (A): C 181.852 181.852 179.643 2.209 RESID 80 (A): CA 55.283 55.283 55.000 0.283 RESID 80 (A): CB 17.800 17.800 18.338 -0.538 RESID 80 (A): H 7.794 7.794 8.403 -0.609 RESID 81 (L): N 119.275 119.275 118.610 0.665 RESID 81 (L): HA 4.040 4.040 4.034 0.006 RESID 81 (L): C 179.168 179.168 179.348 -0.180 RESID 81 (L): CA 57.345 57.345 58.056 -0.711 RESID 81 (L): CB 41.645 41.645 41.057 0.588 RESID 81 (L): H 8.494 8.494 8.330 0.164 RESID 82 (T): N 119.781 119.781 116.435 3.346 RESID 82 (T): HA 3.800 3.800 3.939 -0.139 RESID 82 (T): CA 68.473 68.473 66.531 1.942 RESID 82 (T): CB 67.796 67.796 68.169 -0.373 RESID 82 (T): H 8.418 8.418 7.903 0.515 RESID 83 (V): N 122.419 122.419 121.476 0.943 RESID 83 (V): HA 3.702 3.702 3.735 -0.033 RESID 83 (V): C 177.781 177.781 176.914 0.867 RESID 83 (V): CA 67.311 67.311 65.955 1.356 RESID 83 (V): CB 31.675 31.675 31.503 0.171 RESID 83 (V): H 8.164 8.164 8.084 0.080 RESID 84 (A): N 121.470 121.470 121.885 -0.415 RESID 84 (A): HA 4.148 4.148 4.322 -0.174 RESID 84 (A): C 180.032 180.032 179.656 0.376 RESID 84 (A): CA 55.105 55.105 55.020 0.085 RESID 84 (A): CB 17.798 17.798 17.631 0.167 RESID 84 (A): H 7.877 7.877 8.298 -0.421 RESID 85 (C): N 117.473 117.473 118.839 -1.366 RESID 85 (C): HA 4.424 4.424 4.338 0.086 RESID 85 (C): C 176.092 176.092 176.875 -0.783 RESID 85 (C): CA 57.980 57.980 63.367 -5.387 RESID 85 (C): CB 40.555 40.555 26.012 14.543 RESID 85 (C): H 8.370 8.370 8.341 0.029 RESID 86 (N): N 119.886 119.886 118.493 1.393 RESID 86 (N): HA 4.236 4.236 4.491 -0.255 RESID 86 (N): CA 57.260 57.260 56.931 0.329 RESID 86 (N): CB 39.678 39.678 38.593 1.085 RESID 87 (N): N 117.136 117.136 119.036 -1.900 RESID 87 (N): HA 4.400 4.400 4.504 -0.104 RESID 87 (N): CA 55.032 55.032 56.523 -1.490 RESID 87 (N): CB 37.829 37.829 38.592 -0.763 RESID 87 (N): H 8.136 8.136 8.336 -0.200 RESID 88 (F): N 119.001 119.001 121.683 -2.682 RESID 88 (F): HA 4.290 4.290 4.329 -0.039 RESID 88 (F): CA 59.697 59.697 61.235 -1.538 RESID 88 (F): CB 39.206 39.206 39.336 -0.129 RESID 88 (F): H 7.865 7.865 8.269 -0.404 RESID 89 (F): N 118.050 118.050 119.581 -1.531 RESID 89 (F): HA 4.210 4.210 4.143 0.067 RESID 89 (F): CA 59.500 59.500 61.111 -1.611 RESID 89 (F): CB 39.487 39.487 39.776 -0.289 RESID 89 (F): H 7.924 7.924 8.267 -0.343 RESID 90 (W): N 119.104 119.104 119.761 -0.657 RESID 90 (W): HA 4.476 4.476 4.447 0.029 RESID 90 (W): CA 57.688 57.688 59.588 -1.900 RESID 90 (W): CB 29.494 29.494 30.461 -0.967 RESID 90 (W): H 7.848 7.848 8.343 -0.495 RESID 91 (E): N 120.457 120.457 117.744 2.713 RESID 91 (E): HA 4.129 4.129 4.572 -0.443 RESID 91 (E): CA 57.039 57.039 55.528 1.511 RESID 91 (E): CB 30.033 30.033 31.379 -1.346 RESID 91 (E): H 7.816 7.816 8.190 -0.374 RESID 92 (N): N 125.418 125.418 118.870 6.548 RESID 92 (N): HA 4.410 4.410 4.478 -0.068 RESID 92 (N): CA 54.731 54.731 51.478 3.253 RESID 92 (N): CB 41.074 41.074 39.495 1.579 RESID 92 (N): H 7.846 7.846 8.220 -0.374 N HA C CA CB H RESID 3 (E): 0.859 0.044 0.762 1.060 0.440 0.776 RESID 4 (L): -0.137 0.067 ----- 0.251 0.553 1.321 RESID 5 (E): 0.442 -0.116 0.093 0.931 0.367 -0.062 RESID 6 (T): -0.696 0.036 ----- -0.095 -0.009 -0.315 RESID 7 (A): 1.756 0.106 ----- 0.521 -0.318 0.030 RESID 8 (M): -0.858 -0.198 -0.998 1.223 1.599 0.044 RESID 9 (E): -0.756 -0.216 -0.312 0.367 0.366 -0.566 RESID 10 (T): 0.134 -0.006 ----- 0.171 -0.521 0.220 RESID 11 (L): -2.054 -0.134 1.864 0.867 0.248 -0.060 RESID 12 (I): -0.768 0.105 ----- -0.092 1.729 -0.759 RESID 13 (N): 2.649 -0.005 0.667 0.214 -0.152 0.517 RESID 14 (V): 2.738 0.098 0.022 0.552 0.416 0.750 RESID 15 (F): -4.223 -0.510 0.065 1.512 0.317 -1.314 RESID 16 (H): -4.626 0.895 ----- -1.108 -1.206 -0.886 RESID 17 (A): 1.447 0.138 -0.532 -0.913 -0.408 0.031 RESID 18 (H): -1.474 0.220 -1.652 0.229 3.138 -1.214 RESID 19 (S): -3.092 -0.333 ----- 0.648 -0.642 0.545 RESID 20 (G): 2.759 ----- ----- -0.511 ----- 0.241 RESID 21 (K): 1.518 -0.031 0.014 1.089 -0.101 -0.353 RESID 22 (E): -1.418 0.264 0.198 -0.929 0.278 1.639 RESID 23 (G): ----- ----- ----- 0.577 ----- ----- RESID 25 (K): ----- 0.402 ----- -0.394 -1.256 ----- RESID 26 (Y): 5.236 -0.073 -0.943 -1.048 -0.345 1.743 RESID 27 (K): -4.963 0.266 0.416 0.075 2.127 -0.758 RESID 28 (L): -1.911 0.307 ----- 0.256 -3.087 0.612 RESID 29 (S): 0.345 -0.223 -1.048 -0.158 -0.604 1.852 RESID 30 (K): -2.626 -0.009 -0.632 0.266 -0.465 -0.281 RESID 31 (K): 1.674 -0.128 ----- 0.483 1.192 -0.413 RESID 32 (E): -0.875 -0.125 ----- -0.226 1.086 0.016 RESID 33 (L): 1.810 -0.457 -1.559 -0.192 0.241 0.677 RESID 34 (K): -0.074 -0.279 ----- 1.123 0.095 -0.105 RESID 35 (E): -2.047 -0.091 -0.199 0.426 -0.784 -0.090 RESID 36 (L): 2.066 -1.403 ----- 1.909 -0.289 -0.061 RESID 37 (L): 0.916 -0.243 ----- 0.076 1.110 0.012 RESID 38 (Q): -1.871 -0.282 -0.564 -0.232 0.199 0.826 RESID 39 (T): -0.648 0.063 0.209 0.037 1.101 -0.081 RESID 40 (E): -2.826 0.328 0.836 -1.016 0.936 0.042 RESID 41 (L): -0.019 0.363 ----- -1.546 0.393 -0.531 RESID 42 (S): -1.298 -0.442 0.010 1.102 -1.714 -0.634 RESID 43 (G): 0.385 ----- ----- -0.783 ----- 0.043 RESID 44 (F): 3.114 0.165 -0.451 -1.260 1.022 -0.120 RESID 45 (L): 1.344 -0.265 ----- -0.426 0.548 0.383 RESID 46 (D): -0.399 0.039 ----- -0.868 -0.061 -0.059 RESID 47 (A): 0.921 0.066 ----- -0.924 -0.222 0.066 RESID 48 (Q): -1.430 -0.272 -0.323 0.648 -0.044 0.080 RESID 49 (K): ----- 0.042 ----- -1.069 -0.380 ----- RESID 50 (D): -0.355 -0.108 ----- -0.288 0.494 0.011 RESID 51 (V): 0.543 0.042 ----- -1.031 0.139 -0.206 RESID 52 (D): 0.407 0.143 -0.991 -1.791 1.096 -0.304 RESID 53 (A): -0.176 -0.114 0.408 0.088 0.658 0.285 RESID 54 (V): -2.249 -0.273 -0.384 0.440 -0.373 0.672 RESID 55 (D): 1.787 -0.181 ----- -0.391 0.025 0.013 RESID 56 (K): -0.208 -0.107 -0.640 0.097 -0.264 -0.339 RESID 57 (V): 0.605 -0.047 -0.815 -0.510 -0.579 -0.282 RESID 58 (M): 0.703 -0.255 -0.871 -0.257 0.130 -0.061 RESID 59 (K): -2.752 -0.007 0.538 0.136 0.579 -0.266 RESID 60 (E): -0.813 -0.132 0.094 -0.163 0.332 -0.265 RESID 61 (L): -0.552 0.214 0.790 -1.322 1.629 0.801 RESID 62 (D): -1.756 -0.264 ----- -0.445 -0.467 -0.043 RESID 63 (E): 4.867 0.028 -0.331 -0.081 0.603 -0.241 RESID 64 (N): -3.841 0.222 0.209 -2.385 -2.007 0.172 RESID 65 (G): 1.375 ----- ----- 1.987 ----- -0.894 RESID 66 (D): -1.655 -0.063 ----- 0.269 -0.551 -0.050 RESID 67 (G): 4.611 ----- ----- -0.009 ----- 1.091 RESID 68 (E): -1.605 -0.025 0.223 -0.199 2.935 -1.034 RESID 69 (V): 4.342 0.556 0.932 0.015 -0.149 0.560 RESID 70 (D): 4.246 0.188 -1.707 0.077 -1.776 0.125 RESID 71 (F): -4.021 -0.305 -0.436 3.108 0.523 -0.212 RESID 72 (Q): -0.123 -0.151 -0.193 -0.019 -0.145 -0.386 RESID 73 (E): -0.270 -0.002 ----- -1.088 0.662 0.681 RESID 74 (Y): -0.035 -0.154 -1.173 -2.351 -0.826 -0.331 RESID 75 (V): 0.623 -0.811 -1.093 -0.567 -1.149 -0.349 RESID 76 (V): 2.671 -0.208 1.190 0.679 -0.113 -0.868 RESID 77 (L): -1.460 0.110 -1.083 -0.555 -1.107 -1.106 RESID 78 (V): 1.560 -0.335 1.463 0.801 0.201 -0.417 RESID 79 (A): 1.757 -0.337 -0.832 1.158 -0.544 0.769 RESID 80 (A): -1.122 -0.042 2.209 0.283 -0.538 -0.609 RESID 81 (L): 0.665 0.006 -0.180 -0.711 0.588 0.164 RESID 82 (T): 3.346 -0.139 ----- 1.942 -0.373 0.515 RESID 83 (V): 0.943 -0.033 0.867 1.356 0.171 0.080 RESID 84 (A): -0.415 -0.174 0.376 0.085 0.167 -0.421 RESID 85 (C): -1.366 0.086 -0.783 -5.387 14.543 0.029 RESID 86 (N): 1.393 -0.255 ----- 0.329 1.085 ----- RESID 87 (N): -1.900 -0.104 ----- -1.490 -0.763 -0.200 RESID 88 (F): -2.682 -0.039 ----- -1.538 -0.129 -0.404 RESID 89 (F): -1.531 0.067 ----- -1.611 -0.289 -0.343 RESID 90 (W): -0.657 0.029 ----- -1.900 -0.967 -0.495 RESID 91 (E): 2.713 -0.443 ----- 1.511 -1.346 -0.374 RESID 92 (N): 6.548 -0.068 ----- 3.253 1.579 -0.374 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 86 Average Difference: -0.060 +/- 2.263 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 95 Average Difference: 0.015 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 51 Average Difference: 0.123 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 90 Average Difference: 0.091 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.864 ppm Count: 85 Average Difference: -0.261 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 85 Average Difference: 0.013 +/- 0.613 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.346 0.411 RESID 2 (S): CA 57.482 57.482 59.431 -1.949 RESID 2 (S): CB 64.893 64.893 63.447 1.446 RESID 3 (E): N 123.948 123.948 122.898 1.050 RESID 3 (E): HA 4.125 4.125 4.069 0.056 RESID 3 (E): C 179.443 179.443 178.605 0.838 RESID 3 (E): CA 60.300 60.300 59.235 1.065 RESID 3 (E): CB 29.572 29.572 29.147 0.425 RESID 3 (E): H 9.442 9.442 8.599 0.843 RESID 4 (L): N 120.236 120.236 120.526 -0.290 RESID 4 (L): HA 4.075 4.075 4.008 0.067 RESID 4 (L): CA 58.091 58.091 57.936 0.155 RESID 4 (L): CB 42.502 42.502 41.959 0.543 RESID 4 (L): H 8.907 8.907 7.510 1.397 RESID 5 (E): N 119.034 119.034 118.954 0.080 RESID 5 (E): HA 3.968 3.968 4.055 -0.087 RESID 5 (E): C 179.234 179.234 178.705 0.529 RESID 5 (E): CA 60.140 60.140 59.411 0.729 RESID 5 (E): CB 29.416 29.416 29.151 0.265 RESID 5 (E): H 8.296 8.296 8.495 -0.199 RESID 6 (T): N 116.586 116.586 116.778 -0.192 RESID 6 (T): HA 4.008 4.008 4.077 -0.069 RESID 6 (T): CA 66.397 66.397 66.619 -0.222 RESID 6 (T): CB 68.595 68.595 68.392 0.203 RESID 6 (T): H 8.282 8.282 8.310 -0.028 RESID 7 (A): N 126.275 126.275 124.757 1.518 RESID 7 (A): HA 4.183 4.183 4.146 0.037 RESID 7 (A): CA 55.613 55.613 54.928 0.685 RESID 7 (A): CB 17.940 17.940 18.202 -0.262 RESID 7 (A): H 8.141 8.141 8.133 0.008 RESID 8 (M): N 117.071 117.071 118.048 -0.977 RESID 8 (M): HA 3.834 3.834 3.996 -0.162 RESID 8 (M): C 177.846 177.846 178.828 -0.982 RESID 8 (M): CA 60.757 60.757 59.701 1.056 RESID 8 (M): CB 34.012 34.012 32.487 1.524 RESID 8 (M): H 8.269 8.269 8.222 0.047 RESID 9 (E): N 117.667 117.667 118.946 -1.279 RESID 9 (E): HA 3.928 3.928 4.074 -0.146 RESID 9 (E): C 178.933 178.933 179.179 -0.246 RESID 9 (E): CA 59.863 59.863 59.735 0.128 RESID 9 (E): CB 29.261 29.261 29.469 -0.208 RESID 9 (E): H 8.105 8.105 8.456 -0.351 RESID 10 (T): N 118.326 118.326 118.180 0.146 RESID 10 (T): HA 4.075 4.075 4.048 0.027 RESID 10 (T): CA 67.311 67.311 67.001 0.310 RESID 10 (T): CB 67.934 67.934 68.676 -0.742 RESID 10 (T): H 8.407 8.407 8.100 0.307 RESID 11 (L): N 119.765 119.765 121.964 -2.199 RESID 11 (L): HA 3.928 3.928 4.091 -0.163 RESID 11 (L): C 180.896 180.896 179.085 1.811 RESID 11 (L): CA 59.281 59.281 58.371 0.910 RESID 11 (L): CB 41.600 41.600 41.418 0.182 RESID 11 (L): H 8.131 8.131 8.298 -0.167 RESID 12 (I): N 119.540 119.540 120.410 -0.870 RESID 12 (I): HA 3.955 3.955 3.843 0.112 RESID 12 (I): CA 65.732 65.732 65.857 -0.125 RESID 12 (I): CB 39.386 39.386 37.691 1.695 RESID 12 (I): H 7.715 7.715 8.473 -0.757 RESID 13 (N): N 121.587 121.587 118.746 2.841 RESID 13 (N): HA 4.531 4.531 4.544 -0.013 RESID 13 (N): C 178.867 178.867 178.312 0.555 RESID 13 (N): CA 56.429 56.429 56.235 0.194 RESID 13 (N): CB 38.062 38.062 38.322 -0.260 RESID 13 (N): H 9.040 9.040 8.552 0.488 RESID 14 (V): N 120.603 120.603 117.357 3.246 RESID 14 (V): HA 3.807 3.807 3.807 -0.000 RESID 14 (V): C 177.113 177.113 177.315 -0.202 RESID 14 (V): CA 66.508 66.508 66.392 0.116 RESID 14 (V): CB 31.597 31.597 31.643 -0.046 RESID 14 (V): H 8.954 8.954 8.172 0.782 RESID 15 (F): N 117.585 117.585 121.470 -3.885 RESID 15 (F): HA 3.459 3.459 3.586 -0.127 RESID 15 (F): C 177.257 177.257 176.612 0.645 RESID 15 (F): CA 62.576 62.576 61.707 0.869 RESID 15 (F): CB 39.052 39.052 38.631 0.421 RESID 15 (F): H 6.956 6.956 8.376 -1.420 RESID 16 (H): N 115.204 115.204 118.703 -3.499 RESID 16 (H): HA 4.839 4.839 3.754 1.085 RESID 16 (H): CA 58.478 58.478 59.859 -1.381 RESID 16 (H): CB 28.920 28.920 30.067 -1.147 RESID 16 (H): H 7.736 7.736 8.541 -0.805 RESID 17 (A): N 123.201 123.201 122.065 1.136 RESID 17 (A): HA 4.036 4.036 3.902 0.134 RESID 17 (A): C 178.867 178.867 180.092 -1.225 RESID 17 (A): CA 54.145 54.145 54.894 -0.749 RESID 17 (A): CB 17.661 17.661 18.008 -0.347 RESID 17 (A): H 8.066 8.066 8.001 0.065 RESID 18 (H): N 113.974 113.974 117.290 -3.316 RESID 18 (H): HA 4.372 4.372 4.200 0.172 RESID 18 (H): C 175.568 175.568 177.361 -1.793 RESID 18 (H): CA 57.413 57.413 59.536 -2.123 RESID 18 (H): CB 32.753 32.753 30.143 2.610 RESID 18 (H): H 7.047 7.047 8.218 -1.171 RESID 19 (S): N 113.745 113.745 115.288 -1.543 RESID 19 (S): HA 3.658 3.658 3.832 -0.174 RESID 19 (S): CA 61.247 61.247 60.754 0.493 RESID 19 (S): CB 61.323 61.323 62.162 -0.839 RESID 19 (S): H 8.470 8.470 8.137 0.333 RESID 20 (G): N 111.711 111.711 108.172 3.539 RESID 20 (G): CA 45.382 45.382 45.506 -0.124 RESID 20 (G): H 7.739 7.739 7.463 0.276 RESID 21 (K): N 122.328 122.328 120.836 1.492 RESID 21 (K): HA 3.914 3.914 3.877 0.037 RESID 21 (K): C 177.192 177.192 176.833 0.359 RESID 21 (K): CA 59.337 59.337 58.080 1.257 RESID 21 (K): CB 32.688 32.688 32.617 0.071 RESID 21 (K): H 7.200 7.200 7.444 -0.244 RESID 22 (E): N 115.975 115.975 117.943 -1.968 RESID 22 (E): HA 4.657 4.657 4.300 0.357 RESID 22 (E): C 175.882 175.882 175.797 0.085 RESID 22 (E): CA 54.104 54.104 55.105 -1.001 RESID 22 (E): CB 33.003 33.003 31.934 1.069 RESID 22 (E): H 9.369 9.369 7.640 1.729 RESID 23 (G): CA 45.836 45.836 45.053 0.783 RESID 25 (K): HA 4.276 4.276 4.230 0.046 RESID 25 (K): CA 57.980 57.980 56.171 1.809 RESID 25 (K): CB 31.208 31.208 33.125 -1.917 RESID 26 (Y): N 119.825 119.825 113.728 6.097 RESID 26 (Y): HA 4.705 4.705 4.237 0.468 RESID 26 (Y): C 173.696 173.696 174.740 -1.044 RESID 26 (Y): CA 56.180 56.180 59.303 -3.123 RESID 26 (Y): CB 38.049 38.049 36.960 1.089 RESID 26 (Y): H 9.414 9.414 8.294 1.120 RESID 27 (K): N 114.922 114.922 118.502 -3.580 RESID 27 (K): HA 5.120 5.120 4.888 0.232 RESID 27 (K): C 174.678 174.678 174.287 0.391 RESID 27 (K): CA 54.990 54.990 54.886 0.104 RESID 27 (K): CB 38.841 38.841 36.293 2.548 RESID 27 (K): H 7.107 7.107 7.700 -0.593 RESID 28 (L): N 125.976 125.976 128.194 -2.218 RESID 28 (L): HA 5.184 5.184 4.987 0.197 RESID 28 (L): CA 52.775 52.775 53.105 -0.330 RESID 28 (L): CB 43.037 43.037 45.618 -2.581 RESID 28 (L): H 9.757 9.757 9.253 0.504 RESID 29 (S): N 121.025 121.025 120.358 0.667 RESID 29 (S): HA 4.558 4.558 4.800 -0.242 RESID 29 (S): C 174.338 174.338 174.545 -0.207 RESID 29 (S): CA 56.208 56.208 57.603 -1.395 RESID 29 (S): CB 65.480 65.480 65.295 0.185 RESID 29 (S): H 9.908 9.908 8.299 1.609 RESID 30 (K): N 120.385 120.385 125.596 -5.211 RESID 30 (K): HA 3.847 3.847 3.838 0.009 RESID 30 (K): C 177.859 177.859 178.270 -0.411 RESID 30 (K): CA 61.302 61.302 61.085 0.217 RESID 30 (K): CB 32.011 32.011 32.392 -0.381 RESID 30 (K): H 8.845 8.845 9.010 -0.165 RESID 31 (K): N 118.358 118.358 117.546 0.812 RESID 31 (K): HA 3.901 3.901 4.076 -0.175 RESID 31 (K): CA 59.613 59.613 59.688 -0.075 RESID 31 (K): CB 32.999 32.999 31.251 1.748 RESID 31 (K): H 7.924 7.924 8.435 -0.511 RESID 32 (E): N 119.355 119.355 119.651 -0.296 RESID 32 (E): HA 3.901 3.901 4.271 -0.370 RESID 32 (E): CA 58.838 58.838 59.209 -0.371 RESID 32 (E): CB 30.663 30.663 29.503 1.160 RESID 32 (E): H 7.502 7.502 8.183 -0.681 RESID 33 (L): N 119.533 119.533 117.570 1.963 RESID 33 (L): HA 3.908 3.908 4.091 -0.183 RESID 33 (L): C 177.571 177.571 178.673 -1.102 RESID 33 (L): CA 57.775 57.775 58.331 -0.556 RESID 33 (L): CB 41.489 41.489 41.062 0.427 RESID 33 (L): H 9.076 9.076 8.709 0.367 RESID 34 (K): N 119.251 119.251 119.524 -0.273 RESID 34 (K): HA 3.646 3.646 3.897 -0.251 RESID 34 (K): CA 60.583 60.583 59.401 1.182 RESID 34 (K): CB 32.065 32.065 31.958 0.107 RESID 34 (K): H 8.262 8.262 8.342 -0.080 RESID 35 (E): N 117.642 117.642 119.588 -1.946 RESID 35 (E): HA 3.995 3.995 4.115 -0.120 RESID 35 (E): C 178.776 178.776 178.821 -0.045 RESID 35 (E): CA 59.586 59.586 59.073 0.513 RESID 35 (E): CB 28.949 28.949 29.831 -0.882 RESID 35 (E): H 7.742 7.742 7.816 -0.074 RESID 36 (L): N 124.753 124.753 122.356 2.397 RESID 36 (L): HA 2.696 2.696 2.842 -0.146 RESID 36 (L): CA 59.697 59.697 57.173 2.524 RESID 36 (L): CB 41.968 41.968 41.760 0.208 RESID 36 (L): H 8.304 8.304 8.130 0.173 RESID 37 (L): N 119.058 119.058 117.840 1.218 RESID 37 (L): HA 3.727 3.727 3.960 -0.233 RESID 37 (L): CA 58.312 58.312 58.002 0.311 RESID 37 (L): CB 41.800 41.800 40.885 0.915 RESID 37 (L): H 8.684 8.684 8.379 0.305 RESID 38 (Q): N 114.728 114.728 116.626 -1.898 RESID 38 (Q): HA 3.941 3.941 4.208 -0.267 RESID 38 (Q): C 177.584 177.584 178.056 -0.472 RESID 38 (Q): CA 58.478 58.478 58.534 -0.056 RESID 38 (Q): CB 29.027 29.027 28.812 0.215 RESID 38 (Q): H 8.510 8.510 7.651 0.859 RESID 39 (T): N 110.419 110.419 110.336 0.083 RESID 39 (T): HA 4.238 4.238 4.244 -0.006 RESID 39 (T): C 176.341 176.341 175.660 0.681 RESID 39 (T): CA 64.874 64.874 64.517 0.357 RESID 39 (T): CB 69.919 69.919 69.027 0.892 RESID 39 (T): H 7.863 7.863 8.045 -0.182 RESID 40 (E): N 117.514 117.514 120.193 -2.679 RESID 40 (E): HA 4.753 4.753 4.481 0.272 RESID 40 (E): C 177.807 177.807 176.789 1.018 RESID 40 (E): CA 56.482 56.482 57.201 -0.719 RESID 40 (E): CB 31.789 31.789 31.037 0.752 RESID 40 (E): H 8.468 8.468 8.100 0.368 RESID 41 (L): N 121.141 121.141 121.004 0.137 RESID 41 (L): HA 5.013 5.013 4.647 0.366 RESID 41 (L): CA 52.830 52.830 54.262 -1.432 RESID 41 (L): CB 43.623 43.623 43.299 0.324 RESID 41 (L): H 7.682 7.682 8.185 -0.503 RESID 42 (S): N 116.557 116.557 118.068 -1.511 RESID 42 (S): HA 4.055 4.055 4.437 -0.382 RESID 42 (S): C 176.537 176.537 176.490 0.047 RESID 42 (S): CA 61.552 61.552 60.554 0.998 RESID 42 (S): CB 62.783 62.783 64.366 -1.583 RESID 42 (S): H 8.186 8.186 8.838 -0.652 RESID 43 (G): N 111.517 111.517 110.634 0.883 RESID 43 (G): CA 46.047 46.047 46.879 -0.832 RESID 43 (G): H 8.880 8.880 8.831 0.049 RESID 44 (F): N 122.405 122.405 119.851 2.554 RESID 44 (F): HA 4.357 4.357 4.158 0.199 RESID 44 (F): C 176.851 176.851 177.487 -0.636 RESID 44 (F): CA 59.835 59.835 61.231 -1.396 RESID 44 (F): CB 39.620 39.620 38.651 0.969 RESID 44 (F): H 7.972 7.972 8.046 -0.074 RESID 45 (L): N 119.444 119.444 118.921 0.523 RESID 45 (L): HA 3.929 3.929 4.104 -0.175 RESID 45 (L): CA 56.263 56.263 57.070 -0.807 RESID 45 (L): CB 41.957 41.957 41.293 0.664 RESID 45 (L): H 8.148 8.148 7.733 0.415 RESID 46 (D): N 120.023 120.023 120.275 -0.252 RESID 46 (D): HA 4.376 4.376 4.379 -0.003 RESID 46 (D): CA 55.682 55.682 57.176 -1.494 RESID 46 (D): CB 40.788 40.788 41.059 -0.271 RESID 46 (D): H 8.307 8.307 8.618 -0.311 RESID 47 (A): N 121.156 121.156 122.273 -1.117 RESID 47 (A): HA 4.156 4.156 4.060 0.096 RESID 47 (A): CA 52.913 52.913 54.606 -1.693 RESID 47 (A): CB 18.654 18.654 18.084 0.570 RESID 47 (A): H 7.606 7.606 8.090 -0.484 RESID 48 (Q): N 116.408 116.408 116.721 -0.313 RESID 48 (Q): HA 4.136 4.136 4.133 0.003 RESID 48 (Q): C 175.882 175.882 177.465 -1.583 RESID 48 (Q): CA 55.362 55.362 56.525 -1.163 RESID 48 (Q): CB 28.482 28.482 28.852 -0.370 RESID 48 (Q): H 7.665 7.665 7.878 -0.213 RESID 49 (K): HA 4.129 4.129 3.924 0.205 RESID 49 (K): CA 56.706 56.706 58.225 -1.519 RESID 49 (K): CB 32.298 32.298 31.391 0.907 RESID 50 (D): N 118.824 118.824 120.208 -1.384 RESID 50 (D): HA 4.548 4.548 4.643 -0.095 RESID 50 (D): CA 53.965 53.965 54.034 -0.069 RESID 50 (D): CB 42.035 42.035 41.257 0.778 RESID 50 (D): H 7.982 7.982 8.037 -0.055 RESID 51 (V): N 121.055 121.055 121.057 -0.002 RESID 51 (V): HA 3.951 3.951 3.937 0.014 RESID 51 (V): CA 63.656 63.656 64.928 -1.272 RESID 51 (V): CB 32.000 32.000 31.740 0.260 RESID 51 (V): H 8.231 8.231 8.361 -0.130 RESID 52 (D): N 121.189 121.189 120.140 1.049 RESID 52 (D): HA 4.759 4.759 4.669 0.090 RESID 52 (D): C 176.367 176.367 176.912 -0.545 RESID 52 (D): CA 53.716 53.716 54.705 -0.989 RESID 52 (D): CB 40.399 40.399 39.327 1.072 RESID 52 (D): H 8.410 8.410 8.598 -0.188 RESID 53 (A): N 123.582 123.582 123.743 -0.161 RESID 53 (A): HA 3.932 3.932 4.055 -0.123 RESID 53 (A): C 179.208 179.208 178.589 0.619 RESID 53 (A): CA 55.267 55.267 55.304 -0.037 RESID 53 (A): CB 19.157 19.157 18.624 0.533 RESID 53 (A): H 7.755 7.755 7.439 0.316 RESID 54 (V): N 116.235 116.235 118.092 -1.857 RESID 54 (V): HA 3.455 3.455 3.646 -0.191 RESID 54 (V): C 176.432 176.432 176.382 0.050 RESID 54 (V): CA 66.244 66.244 66.032 0.212 RESID 54 (V): CB 30.764 30.764 31.639 -0.875 RESID 54 (V): H 8.300 8.300 7.928 0.371 RESID 55 (D): N 120.594 120.594 119.534 1.060 RESID 55 (D): HA 4.155 4.155 4.321 -0.166 RESID 55 (D): CA 57.584 57.584 57.833 -0.249 RESID 55 (D): CB 40.830 40.830 40.130 0.700 RESID 55 (D): H 7.684 7.684 8.438 -0.754 RESID 56 (K): N 119.178 119.178 120.088 -0.910 RESID 56 (K): HA 3.928 3.928 4.056 -0.128 RESID 56 (K): C 178.697 178.697 179.330 -0.633 RESID 56 (K): CA 59.503 59.503 59.380 0.122 RESID 56 (K): CB 32.290 32.290 32.578 -0.288 RESID 56 (K): H 7.638 7.638 8.017 -0.379 RESID 57 (V): N 119.870 119.870 119.406 0.464 RESID 57 (V): HA 3.724 3.724 3.767 -0.043 RESID 57 (V): C 177.558 177.558 178.363 -0.805 RESID 57 (V): CA 65.926 65.926 66.557 -0.631 RESID 57 (V): CB 31.147 31.147 31.741 -0.594 RESID 57 (V): H 7.928 7.928 8.250 -0.322 RESID 58 (M): N 118.736 118.736 118.318 0.418 RESID 58 (M): HA 3.928 3.928 4.238 -0.310 RESID 58 (M): C 177.021 177.021 177.887 -0.866 RESID 58 (M): CA 58.534 58.534 58.496 0.038 RESID 58 (M): CB 32.065 32.065 32.018 0.047 RESID 58 (M): H 8.443 8.443 8.496 -0.053 RESID 59 (K): N 116.214 116.214 118.987 -2.773 RESID 59 (K): HA 3.968 3.968 3.969 -0.001 RESID 59 (K): C 178.893 178.893 178.712 0.181 RESID 59 (K): CA 58.866 58.866 58.825 0.041 RESID 59 (K): CB 32.065 32.065 31.591 0.474 RESID 59 (K): H 7.629 7.629 7.925 -0.296 RESID 60 (E): N 117.288 117.288 118.247 -0.959 RESID 60 (E): HA 4.035 4.035 4.105 -0.070 RESID 60 (E): C 178.173 178.173 178.435 -0.262 RESID 60 (E): CA 58.229 58.229 58.510 -0.281 RESID 60 (E): CB 29.806 29.806 29.826 -0.020 RESID 60 (E): H 7.599 7.599 7.469 0.130 RESID 61 (L): N 116.163 116.163 116.821 -0.658 RESID 61 (L): HA 4.370 4.370 4.154 0.216 RESID 61 (L): C 178.893 178.893 177.874 1.019 RESID 61 (L): CA 55.239 55.239 56.353 -1.114 RESID 61 (L): CB 43.941 43.941 42.335 1.606 RESID 61 (L): H 8.060 8.060 7.255 0.805 RESID 62 (D): N 116.934 116.934 118.566 -1.632 RESID 62 (D): HA 4.666 4.666 4.838 -0.172 RESID 62 (D): CA 53.245 53.245 53.778 -0.533 RESID 62 (D): CB 39.009 39.009 39.915 -0.906 RESID 62 (D): H 8.012 8.012 8.030 -0.018 RESID 63 (E): N 129.388 129.388 126.415 2.973 RESID 63 (E): HA 4.022 4.022 4.006 0.016 RESID 63 (E): C 177.519 177.519 178.007 -0.488 RESID 63 (E): CA 58.672 58.672 58.947 -0.275 RESID 63 (E): CB 30.507 30.507 29.909 0.598 RESID 63 (E): H 8.356 8.356 8.505 -0.149 RESID 64 (N): N 112.751 112.751 116.665 -3.914 RESID 64 (N): HA 4.733 4.733 4.528 0.205 RESID 64 (N): C 176.498 176.498 176.177 0.321 RESID 64 (N): CA 51.889 51.889 54.413 -2.524 RESID 64 (N): CB 37.172 37.172 38.925 -1.753 RESID 64 (N): H 7.997 7.997 7.808 0.189 RESID 65 (G): N 109.265 109.265 107.018 2.247 RESID 65 (G): CA 47.403 47.403 45.550 1.853 RESID 65 (G): H 7.552 7.552 8.305 -0.753 RESID 66 (D): N 119.331 119.331 121.000 -1.669 RESID 66 (D): HA 4.532 4.532 4.581 -0.049 RESID 66 (D): CA 53.190 53.190 53.131 0.059 RESID 66 (D): CB 40.243 40.243 40.951 -0.708 RESID 66 (D): H 8.124 8.124 8.028 0.096 RESID 67 (G): N 113.348 113.348 109.496 3.852 RESID 67 (G): CA 45.604 45.604 45.533 0.071 RESID 67 (G): H 10.285 10.285 9.367 0.918 RESID 68 (E): N 117.060 117.060 118.965 -1.905 RESID 68 (E): HA 4.801 4.801 4.818 -0.017 RESID 68 (E): C 175.176 175.176 174.996 0.180 RESID 68 (E): CA 54.510 54.510 55.023 -0.513 RESID 68 (E): CB 36.223 36.223 33.065 3.159 RESID 68 (E): H 7.732 7.732 7.635 0.097 RESID 69 (V): N 125.264 125.264 121.178 4.086 RESID 69 (V): HA 5.240 5.240 4.720 0.520 RESID 69 (V): C 175.961 175.961 174.879 1.082 RESID 69 (V): CA 61.144 61.144 61.058 0.086 RESID 69 (V): CB 33.685 33.685 34.013 -0.328 RESID 69 (V): H 9.392 9.392 8.960 0.432 RESID 70 (D): N 129.378 129.378 124.981 4.397 RESID 70 (D): HA 5.161 5.161 4.992 0.169 RESID 70 (D): C 175.032 175.032 176.860 -1.828 RESID 70 (D): CA 52.415 52.415 52.193 0.222 RESID 70 (D): CB 41.839 41.839 43.462 -1.623 RESID 70 (D): H 9.112 9.112 8.961 0.151 RESID 71 (F): N 118.452 118.452 123.941 -5.489 RESID 71 (F): HA 2.913 2.913 2.994 -0.081 RESID 71 (F): C 176.576 176.576 176.761 -0.185 RESID 71 (F): CA 63.434 63.434 60.398 3.036 RESID 71 (F): CB 39.231 39.231 39.067 0.164 RESID 71 (F): H 8.948 8.948 8.898 0.050 RESID 72 (Q): N 116.934 116.934 117.747 -0.813 RESID 72 (Q): HA 3.688 3.688 3.831 -0.143 RESID 72 (Q): C 178.056 178.056 178.272 -0.216 RESID 72 (Q): CA 59.593 59.593 59.749 -0.156 RESID 72 (Q): CB 28.164 28.164 27.861 0.303 RESID 72 (Q): H 8.012 8.012 8.727 -0.715 RESID 73 (E): N 120.208 120.208 120.518 -0.310 RESID 73 (E): HA 4.066 4.066 4.036 0.030 RESID 73 (E): CA 58.506 58.506 59.672 -1.166 RESID 73 (E): CB 30.117 30.117 29.430 0.687 RESID 73 (E): H 8.308 8.308 7.693 0.615 RESID 74 (Y): N 121.623 121.623 121.570 0.053 RESID 74 (Y): HA 4.089 4.089 4.191 -0.102 RESID 74 (Y): C 176.485 176.485 177.531 -1.046 RESID 74 (Y): CA 59.475 59.475 61.755 -2.280 RESID 74 (Y): CB 38.006 38.006 38.724 -0.718 RESID 74 (Y): H 8.339 8.339 8.604 -0.265 RESID 75 (V): N 120.827 120.827 119.415 1.412 RESID 75 (V): HA 2.874 2.874 3.575 -0.701 RESID 75 (V): C 176.563 176.563 177.599 -1.036 RESID 75 (V): CA 66.354 66.354 67.097 -0.743 RESID 75 (V): CB 30.651 30.651 31.966 -1.315 RESID 75 (V): H 8.088 8.088 8.373 -0.285 RESID 76 (V): N 120.216 120.216 118.167 2.049 RESID 76 (V): HA 3.415 3.415 3.676 -0.261 RESID 76 (V): C 178.645 178.645 177.329 1.316 RESID 76 (V): CA 66.858 66.858 66.301 0.557 RESID 76 (V): CB 31.300 31.300 31.251 0.049 RESID 76 (V): H 7.132 7.132 7.975 -0.843 RESID 77 (L): N 120.900 120.900 121.737 -0.837 RESID 77 (L): HA 4.028 4.028 3.929 0.099 RESID 77 (L): C 177.362 177.362 178.327 -0.965 RESID 77 (L): CA 57.675 57.675 58.203 -0.528 RESID 77 (L): CB 40.555 40.555 41.540 -0.985 RESID 77 (L): H 6.860 6.860 7.904 -1.044 RESID 78 (V): N 116.991 116.991 115.473 1.518 RESID 78 (V): HA 3.123 3.123 3.457 -0.334 RESID 78 (V): C 179.142 179.142 177.644 1.498 RESID 78 (V): CA 66.828 66.828 66.140 0.688 RESID 78 (V): CB 31.301 31.301 31.126 0.175 RESID 78 (V): H 7.519 7.519 7.927 -0.408 RESID 79 (A): N 124.679 124.679 122.850 1.829 RESID 79 (A): HA 3.687 3.687 4.027 -0.341 RESID 79 (A): C 178.213 178.213 179.018 -0.805 RESID 79 (A): CA 56.008 56.008 54.838 1.170 RESID 79 (A): CB 17.817 17.817 18.326 -0.509 RESID 79 (A): H 8.964 8.964 8.183 0.781 RESID 80 (A): N 120.376 120.376 121.517 -1.141 RESID 80 (A): HA 4.034 4.034 4.075 -0.041 RESID 80 (A): C 181.852 181.852 179.655 2.197 RESID 80 (A): CA 55.283 55.283 55.009 0.274 RESID 80 (A): CB 17.800 17.800 18.338 -0.538 RESID 80 (A): H 7.794 7.794 8.380 -0.586 RESID 81 (L): N 119.275 119.275 118.483 0.792 RESID 81 (L): HA 4.040 4.040 4.069 -0.029 RESID 81 (L): C 179.168 179.168 179.423 -0.255 RESID 81 (L): CA 57.345 57.345 57.916 -0.571 RESID 81 (L): CB 41.645 41.645 40.911 0.734 RESID 81 (L): H 8.494 8.494 8.267 0.227 RESID 82 (T): N 119.781 119.781 116.741 3.040 RESID 82 (T): HA 3.800 3.800 3.906 -0.106 RESID 82 (T): CA 68.473 68.473 67.195 1.278 RESID 82 (T): CB 67.796 67.796 68.525 -0.729 RESID 82 (T): H 8.418 8.418 7.887 0.531 RESID 83 (V): N 122.419 122.419 121.896 0.523 RESID 83 (V): HA 3.702 3.702 3.749 -0.047 RESID 83 (V): C 177.781 177.781 177.001 0.780 RESID 83 (V): CA 67.311 67.311 65.859 1.452 RESID 83 (V): CB 31.675 31.675 31.546 0.129 RESID 83 (V): H 8.164 8.164 8.149 0.015 RESID 84 (A): N 121.470 121.470 121.750 -0.280 RESID 84 (A): HA 4.148 4.148 4.105 0.043 RESID 84 (A): C 180.032 180.032 179.610 0.422 RESID 84 (A): CA 55.105 55.105 55.185 -0.080 RESID 84 (A): CB 17.798 17.798 17.835 -0.037 RESID 84 (A): H 7.877 7.877 8.366 -0.489 RESID 85 (C): N 117.473 117.473 119.284 -1.811 RESID 85 (C): HA 4.424 4.424 4.329 0.095 RESID 85 (C): C 176.092 176.092 176.785 -0.693 RESID 85 (C): CA 57.980 57.980 62.738 -4.758 RESID 85 (C): CB 40.555 40.555 26.308 14.248 RESID 85 (C): H 8.370 8.370 8.298 0.072 RESID 86 (N): N 119.886 119.886 119.235 0.651 RESID 86 (N): HA 4.236 4.236 4.469 -0.233 RESID 86 (N): CA 57.260 57.260 56.973 0.287 RESID 86 (N): CB 39.678 39.678 38.445 1.233 RESID 87 (N): N 117.136 117.136 118.789 -1.653 RESID 87 (N): HA 4.400 4.400 4.588 -0.188 RESID 87 (N): CA 55.032 55.032 55.851 -0.819 RESID 87 (N): CB 37.829 37.829 38.386 -0.557 RESID 87 (N): H 8.136 8.136 8.387 -0.251 RESID 88 (F): N 119.001 119.001 121.118 -2.117 RESID 88 (F): HA 4.290 4.290 4.204 0.086 RESID 88 (F): CA 59.697 59.697 61.642 -1.944 RESID 88 (F): CB 39.206 39.206 39.147 0.059 RESID 88 (F): H 7.865 7.865 8.034 -0.169 RESID 89 (F): N 118.050 118.050 117.734 0.316 RESID 89 (F): HA 4.210 4.210 4.176 0.034 RESID 89 (F): CA 59.500 59.500 60.907 -1.407 RESID 89 (F): CB 39.487 39.487 39.586 -0.099 RESID 89 (F): H 7.924 7.924 8.259 -0.335 RESID 90 (W): N 119.104 119.104 120.055 -0.951 RESID 90 (W): HA 4.476 4.476 4.420 0.056 RESID 90 (W): CA 57.688 57.688 58.744 -1.056 RESID 90 (W): CB 29.494 29.494 30.434 -0.940 RESID 90 (W): H 7.848 7.848 8.174 -0.326 RESID 91 (E): N 120.457 120.457 118.068 2.389 RESID 91 (E): HA 4.129 4.129 4.467 -0.338 RESID 91 (E): CA 57.039 57.039 55.417 1.622 RESID 91 (E): CB 30.033 30.033 31.257 -1.224 RESID 91 (E): H 7.816 7.816 8.061 -0.245 RESID 92 (N): N 125.418 125.418 120.354 5.064 RESID 92 (N): HA 4.410 4.410 4.279 0.131 RESID 92 (N): CA 54.731 54.731 55.025 -0.294 RESID 92 (N): CB 41.074 41.074 38.844 2.230 RESID 92 (N): H 7.846 7.846 8.531 -0.685 N HA C CA CB H RESID 3 (E): 1.050 0.056 0.838 1.065 0.425 0.843 RESID 4 (L): -0.290 0.067 ----- 0.155 0.543 1.397 RESID 5 (E): 0.080 -0.087 0.529 0.729 0.265 -0.199 RESID 6 (T): -0.192 -0.069 ----- -0.222 0.203 -0.028 RESID 7 (A): 1.518 0.037 ----- 0.685 -0.262 0.008 RESID 8 (M): -0.977 -0.162 -0.982 1.056 1.524 0.047 RESID 9 (E): -1.279 -0.146 -0.246 0.128 -0.208 -0.351 RESID 10 (T): 0.146 0.027 ----- 0.310 -0.742 0.307 RESID 11 (L): -2.199 -0.163 1.811 0.910 0.182 -0.167 RESID 12 (I): -0.870 0.112 ----- -0.125 1.695 -0.757 RESID 13 (N): 2.841 -0.013 0.555 0.194 -0.260 0.488 RESID 14 (V): 3.246 -0.000 -0.202 0.116 -0.046 0.782 RESID 15 (F): -3.885 -0.127 0.645 0.869 0.421 -1.420 RESID 16 (H): -3.499 1.085 ----- -1.381 -1.147 -0.805 RESID 17 (A): 1.136 0.134 -1.225 -0.749 -0.347 0.065 RESID 18 (H): -3.316 0.172 -1.793 -2.123 2.610 -1.171 RESID 19 (S): -1.543 -0.174 ----- 0.493 -0.839 0.333 RESID 20 (G): 3.539 ----- ----- -0.124 ----- 0.276 RESID 21 (K): 1.492 0.037 0.359 1.257 0.071 -0.244 RESID 22 (E): -1.968 0.357 0.085 -1.001 1.069 1.729 RESID 23 (G): ----- ----- ----- 0.783 ----- ----- RESID 25 (K): ----- 0.046 ----- 1.809 -1.917 ----- RESID 26 (Y): 6.097 0.468 -1.044 -3.123 1.089 1.120 RESID 27 (K): -3.580 0.232 0.391 0.104 2.548 -0.593 RESID 28 (L): -2.218 0.197 ----- -0.330 -2.581 0.504 RESID 29 (S): 0.667 -0.242 -0.207 -1.395 0.185 1.609 RESID 30 (K): -5.211 0.009 -0.411 0.217 -0.381 -0.165 RESID 31 (K): 0.812 -0.175 ----- -0.075 1.748 -0.511 RESID 32 (E): -0.296 -0.370 ----- -0.371 1.160 -0.681 RESID 33 (L): 1.963 -0.183 -1.102 -0.556 0.427 0.367 RESID 34 (K): -0.273 -0.251 ----- 1.182 0.107 -0.080 RESID 35 (E): -1.946 -0.120 -0.045 0.513 -0.882 -0.074 RESID 36 (L): 2.397 -0.146 ----- 2.524 0.208 0.173 RESID 37 (L): 1.218 -0.233 ----- 0.311 0.915 0.305 RESID 38 (Q): -1.898 -0.267 -0.472 -0.056 0.215 0.859 RESID 39 (T): 0.083 -0.006 0.681 0.357 0.892 -0.182 RESID 40 (E): -2.679 0.272 1.018 -0.719 0.752 0.368 RESID 41 (L): 0.137 0.366 ----- -1.432 0.324 -0.503 RESID 42 (S): -1.511 -0.382 0.047 0.998 -1.583 -0.652 RESID 43 (G): 0.883 ----- ----- -0.832 ----- 0.049 RESID 44 (F): 2.554 0.199 -0.636 -1.396 0.969 -0.074 RESID 45 (L): 0.523 -0.175 ----- -0.807 0.664 0.415 RESID 46 (D): -0.252 -0.003 ----- -1.494 -0.271 -0.311 RESID 47 (A): -1.117 0.096 ----- -1.693 0.570 -0.484 RESID 48 (Q): -0.313 0.003 -1.583 -1.163 -0.370 -0.213 RESID 49 (K): ----- 0.205 ----- -1.519 0.907 ----- RESID 50 (D): -1.384 -0.095 ----- -0.069 0.778 -0.055 RESID 51 (V): -0.002 0.014 ----- -1.272 0.260 -0.130 RESID 52 (D): 1.049 0.090 -0.545 -0.989 1.072 -0.188 RESID 53 (A): -0.161 -0.123 0.619 -0.037 0.533 0.316 RESID 54 (V): -1.857 -0.191 0.050 0.212 -0.875 0.371 RESID 55 (D): 1.060 -0.166 ----- -0.249 0.700 -0.754 RESID 56 (K): -0.910 -0.128 -0.633 0.122 -0.288 -0.379 RESID 57 (V): 0.464 -0.043 -0.805 -0.631 -0.594 -0.322 RESID 58 (M): 0.418 -0.310 -0.866 0.038 0.047 -0.053 RESID 59 (K): -2.773 -0.001 0.181 0.041 0.474 -0.296 RESID 60 (E): -0.959 -0.070 -0.262 -0.281 -0.020 0.130 RESID 61 (L): -0.658 0.216 1.019 -1.114 1.606 0.805 RESID 62 (D): -1.632 -0.172 ----- -0.533 -0.906 -0.018 RESID 63 (E): 2.973 0.016 -0.488 -0.275 0.598 -0.149 RESID 64 (N): -3.914 0.205 0.321 -2.524 -1.753 0.189 RESID 65 (G): 2.247 ----- ----- 1.853 ----- -0.753 RESID 66 (D): -1.669 -0.049 ----- 0.059 -0.708 0.096 RESID 67 (G): 3.852 ----- ----- 0.071 ----- 0.918 RESID 68 (E): -1.905 -0.017 0.180 -0.513 3.159 0.097 RESID 69 (V): 4.086 0.520 1.082 0.086 -0.328 0.432 RESID 70 (D): 4.397 0.169 -1.828 0.222 -1.623 0.151 RESID 71 (F): -5.489 -0.081 -0.185 3.036 0.164 0.050 RESID 72 (Q): -0.813 -0.143 -0.216 -0.156 0.303 -0.715 RESID 73 (E): -0.310 0.030 ----- -1.166 0.687 0.615 RESID 74 (Y): 0.053 -0.102 -1.046 -2.280 -0.718 -0.265 RESID 75 (V): 1.412 -0.701 -1.036 -0.743 -1.315 -0.285 RESID 76 (V): 2.049 -0.261 1.316 0.557 0.049 -0.843 RESID 77 (L): -0.837 0.099 -0.965 -0.528 -0.985 -1.044 RESID 78 (V): 1.518 -0.334 1.498 0.688 0.175 -0.408 RESID 79 (A): 1.829 -0.341 -0.805 1.170 -0.509 0.781 RESID 80 (A): -1.141 -0.041 2.197 0.274 -0.538 -0.586 RESID 81 (L): 0.792 -0.029 -0.255 -0.571 0.734 0.227 RESID 82 (T): 3.040 -0.106 ----- 1.278 -0.729 0.531 RESID 83 (V): 0.523 -0.047 0.780 1.452 0.129 0.015 RESID 84 (A): -0.280 0.043 0.422 -0.080 -0.037 -0.489 RESID 85 (C): -1.811 0.095 -0.693 -4.758 14.248 0.072 RESID 86 (N): 0.651 -0.233 ----- 0.287 1.233 ----- RESID 87 (N): -1.653 -0.188 ----- -0.819 -0.557 -0.251 RESID 88 (F): -2.117 0.086 ----- -1.944 0.059 -0.169 RESID 89 (F): 0.316 0.034 ----- -1.407 -0.099 -0.335 RESID 90 (W): -0.951 0.056 ----- -1.056 -0.940 -0.326 RESID 91 (E): 2.389 -0.338 ----- 1.622 -1.224 -0.245 RESID 92 (N): 5.064 0.131 ----- -0.294 2.230 -0.685 DATA CS_STAT_INFO N RMS: 2.201 ppm Count: 86 Average Difference: 0.023 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 95 Average Difference: -0.019 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 51 Average Difference: 0.077 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 90 Average Difference: 0.212 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.853 ppm Count: 85 Average Difference: -0.315 +/- 1.837 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 85 Average Difference: 0.018 +/- 0.579 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.332 0.425 RESID 2 (S): CA 57.482 57.482 59.618 -2.136 RESID 2 (S): CB 64.893 64.893 63.557 1.336 RESID 3 (E): N 123.948 123.948 122.975 0.973 RESID 3 (E): HA 4.125 4.125 4.091 0.034 RESID 3 (E): C 179.443 179.443 178.713 0.730 RESID 3 (E): CA 60.300 60.300 59.122 1.178 RESID 3 (E): CB 29.572 29.572 29.221 0.351 RESID 3 (E): H 9.442 9.442 8.674 0.768 RESID 4 (L): N 120.236 120.236 120.461 -0.225 RESID 4 (L): HA 4.075 4.075 4.001 0.074 RESID 4 (L): CA 58.091 58.091 57.835 0.256 RESID 4 (L): CB 42.502 42.502 41.945 0.557 RESID 4 (L): H 8.907 8.907 7.557 1.350 RESID 5 (E): N 119.034 119.034 118.556 0.478 RESID 5 (E): HA 3.968 3.968 4.083 -0.115 RESID 5 (E): C 179.234 179.234 179.137 0.097 RESID 5 (E): CA 60.140 60.140 59.244 0.896 RESID 5 (E): CB 29.416 29.416 29.058 0.358 RESID 5 (E): H 8.296 8.296 8.309 -0.013 RESID 6 (T): N 116.586 116.586 117.381 -0.795 RESID 6 (T): HA 4.008 4.008 4.027 -0.019 RESID 6 (T): CA 66.397 66.397 66.603 -0.206 RESID 6 (T): CB 68.595 68.595 68.649 -0.054 RESID 6 (T): H 8.282 8.282 8.541 -0.259 RESID 7 (A): N 126.275 126.275 124.588 1.687 RESID 7 (A): HA 4.183 4.183 4.073 0.110 RESID 7 (A): CA 55.613 55.613 55.144 0.469 RESID 7 (A): CB 17.940 17.940 18.242 -0.302 RESID 7 (A): H 8.141 8.141 8.127 0.014 RESID 8 (M): N 117.071 117.071 118.116 -1.045 RESID 8 (M): HA 3.834 3.834 4.000 -0.166 RESID 8 (M): C 177.846 177.846 178.849 -1.003 RESID 8 (M): CA 60.757 60.757 59.684 1.073 RESID 8 (M): CB 34.012 34.012 32.526 1.486 RESID 8 (M): H 8.269 8.269 8.231 0.038 RESID 9 (E): N 117.667 117.667 118.859 -1.192 RESID 9 (E): HA 3.928 3.928 4.039 -0.111 RESID 9 (E): C 178.933 178.933 179.188 -0.255 RESID 9 (E): CA 59.863 59.863 59.855 0.008 RESID 9 (E): CB 29.261 29.261 29.476 -0.214 RESID 9 (E): H 8.105 8.105 8.749 -0.644 RESID 10 (T): N 118.326 118.326 117.601 0.725 RESID 10 (T): HA 4.075 4.075 4.086 -0.011 RESID 10 (T): CA 67.311 67.311 66.729 0.582 RESID 10 (T): CB 67.934 67.934 68.438 -0.504 RESID 10 (T): H 8.407 8.407 8.163 0.244 RESID 11 (L): N 119.765 119.765 121.883 -2.118 RESID 11 (L): HA 3.928 3.928 4.088 -0.160 RESID 11 (L): C 180.896 180.896 179.304 1.592 RESID 11 (L): CA 59.281 59.281 58.415 0.866 RESID 11 (L): CB 41.600 41.600 41.336 0.264 RESID 11 (L): H 8.131 8.131 8.252 -0.121 RESID 12 (I): N 119.540 119.540 120.291 -0.751 RESID 12 (I): HA 3.955 3.955 3.851 0.104 RESID 12 (I): CA 65.732 65.732 65.818 -0.086 RESID 12 (I): CB 39.386 39.386 37.660 1.726 RESID 12 (I): H 7.715 7.715 8.472 -0.757 RESID 13 (N): N 121.587 121.587 118.914 2.673 RESID 13 (N): HA 4.531 4.531 4.533 -0.002 RESID 13 (N): C 178.867 178.867 178.204 0.663 RESID 13 (N): CA 56.429 56.429 56.209 0.220 RESID 13 (N): CB 38.062 38.062 38.219 -0.157 RESID 13 (N): H 9.040 9.040 8.514 0.525 RESID 14 (V): N 120.603 120.603 117.851 2.752 RESID 14 (V): HA 3.807 3.807 3.709 0.098 RESID 14 (V): C 177.113 177.113 177.090 0.023 RESID 14 (V): CA 66.508 66.508 65.986 0.522 RESID 14 (V): CB 31.597 31.597 31.194 0.404 RESID 14 (V): H 8.954 8.954 8.202 0.752 RESID 15 (F): N 117.585 117.585 121.771 -4.186 RESID 15 (F): HA 3.459 3.459 3.951 -0.492 RESID 15 (F): C 177.257 177.257 177.187 0.070 RESID 15 (F): CA 62.576 62.576 61.060 1.516 RESID 15 (F): CB 39.052 39.052 38.742 0.310 RESID 15 (F): H 6.956 6.956 8.268 -1.312 RESID 16 (H): N 115.204 115.204 119.804 -4.600 RESID 16 (H): HA 4.839 4.839 3.947 0.892 RESID 16 (H): CA 58.478 58.478 59.586 -1.108 RESID 16 (H): CB 28.920 28.920 30.115 -1.195 RESID 16 (H): H 7.736 7.736 8.678 -0.942 RESID 17 (A): N 123.201 123.201 121.759 1.442 RESID 17 (A): HA 4.036 4.036 3.905 0.131 RESID 17 (A): C 178.867 178.867 179.403 -0.536 RESID 17 (A): CA 54.145 54.145 55.054 -0.909 RESID 17 (A): CB 17.661 17.661 18.076 -0.415 RESID 17 (A): H 8.066 8.066 8.036 0.030 RESID 18 (H): N 113.974 113.974 115.809 -1.835 RESID 18 (H): HA 4.372 4.372 4.157 0.215 RESID 18 (H): C 175.568 175.568 177.249 -1.681 RESID 18 (H): CA 57.413 57.413 57.265 0.148 RESID 18 (H): CB 32.753 32.753 29.648 3.105 RESID 18 (H): H 7.047 7.047 8.252 -1.205 RESID 19 (S): N 113.745 113.745 116.308 -2.563 RESID 19 (S): HA 3.658 3.658 3.978 -0.320 RESID 19 (S): CA 61.247 61.247 60.560 0.687 RESID 19 (S): CB 61.323 61.323 62.230 -0.907 RESID 19 (S): H 8.470 8.470 7.928 0.542 RESID 20 (G): N 111.711 111.711 108.629 3.082 RESID 20 (G): CA 45.382 45.382 45.614 -0.231 RESID 20 (G): H 7.739 7.739 7.477 0.262 RESID 21 (K): N 122.328 122.328 120.847 1.481 RESID 21 (K): HA 3.914 3.914 3.945 -0.031 RESID 21 (K): C 177.192 177.192 177.181 0.011 RESID 21 (K): CA 59.337 59.337 58.264 1.073 RESID 21 (K): CB 32.688 32.688 32.786 -0.098 RESID 21 (K): H 7.200 7.200 7.562 -0.362 RESID 22 (E): N 115.975 115.975 117.404 -1.429 RESID 22 (E): HA 4.657 4.657 4.394 0.263 RESID 22 (E): C 175.882 175.882 175.618 0.264 RESID 22 (E): CA 54.104 54.104 55.073 -0.969 RESID 22 (E): CB 33.003 33.003 32.730 0.273 RESID 22 (E): H 9.369 9.369 7.732 1.637 RESID 23 (G): CA 45.836 45.836 45.174 0.662 RESID 25 (K): HA 4.276 4.276 3.856 0.420 RESID 25 (K): CA 57.980 57.980 58.497 -0.517 RESID 25 (K): CB 31.208 31.208 32.385 -1.177 RESID 26 (Y): N 119.825 119.825 114.904 4.921 RESID 26 (Y): HA 4.705 4.705 4.783 -0.078 RESID 26 (Y): C 173.696 173.696 174.697 -1.001 RESID 26 (Y): CA 56.180 56.180 57.261 -1.081 RESID 26 (Y): CB 38.049 38.049 38.328 -0.279 RESID 26 (Y): H 9.414 9.414 7.681 1.733 RESID 27 (K): N 114.922 114.922 120.097 -5.175 RESID 27 (K): HA 5.120 5.120 4.822 0.298 RESID 27 (K): C 174.678 174.678 173.987 0.691 RESID 27 (K): CA 54.990 54.990 54.945 0.045 RESID 27 (K): CB 38.841 38.841 36.625 2.216 RESID 27 (K): H 7.107 7.107 7.801 -0.694 RESID 28 (L): N 125.976 125.976 125.732 0.244 RESID 28 (L): HA 5.184 5.184 4.831 0.353 RESID 28 (L): CA 52.775 52.775 52.909 -0.134 RESID 28 (L): CB 43.037 43.037 45.782 -2.745 RESID 28 (L): H 9.757 9.757 8.928 0.829 RESID 29 (S): N 121.025 121.025 120.102 0.923 RESID 29 (S): HA 4.558 4.558 4.733 -0.175 RESID 29 (S): C 174.338 174.338 175.196 -0.858 RESID 29 (S): CA 56.208 56.208 56.159 0.049 RESID 29 (S): CB 65.480 65.480 65.029 0.451 RESID 29 (S): H 9.908 9.908 8.036 1.872 RESID 30 (K): N 120.385 120.385 125.868 -5.483 RESID 30 (K): HA 3.847 3.847 3.908 -0.061 RESID 30 (K): C 177.859 177.859 178.397 -0.538 RESID 30 (K): CA 61.302 61.302 60.605 0.697 RESID 30 (K): CB 32.011 32.011 32.431 -0.420 RESID 30 (K): H 8.845 8.845 9.120 -0.275 RESID 31 (K): N 118.358 118.358 117.972 0.386 RESID 31 (K): HA 3.901 3.901 4.038 -0.137 RESID 31 (K): CA 59.613 59.613 59.630 -0.017 RESID 31 (K): CB 32.999 32.999 31.512 1.487 RESID 31 (K): H 7.924 7.924 7.853 0.071 RESID 32 (E): N 119.355 119.355 119.315 0.040 RESID 32 (E): HA 3.901 3.901 4.051 -0.150 RESID 32 (E): CA 58.838 58.838 59.269 -0.431 RESID 32 (E): CB 30.663 30.663 29.385 1.278 RESID 32 (E): H 7.502 7.502 8.045 -0.543 RESID 33 (L): N 119.533 119.533 117.664 1.869 RESID 33 (L): HA 3.908 3.908 4.370 -0.462 RESID 33 (L): C 177.571 177.571 179.119 -1.548 RESID 33 (L): CA 57.775 57.775 57.943 -0.168 RESID 33 (L): CB 41.489 41.489 41.275 0.214 RESID 33 (L): H 9.076 9.076 8.400 0.676 RESID 34 (K): N 119.251 119.251 119.318 -0.067 RESID 34 (K): HA 3.646 3.646 3.927 -0.281 RESID 34 (K): CA 60.583 60.583 59.400 1.183 RESID 34 (K): CB 32.065 32.065 31.977 0.088 RESID 34 (K): H 8.262 8.262 8.389 -0.127 RESID 35 (E): N 117.642 117.642 119.569 -1.927 RESID 35 (E): HA 3.995 3.995 4.093 -0.098 RESID 35 (E): C 178.776 178.776 178.953 -0.177 RESID 35 (E): CA 59.586 59.586 59.132 0.454 RESID 35 (E): CB 28.949 28.949 29.751 -0.802 RESID 35 (E): H 7.742 7.742 7.829 -0.087 RESID 36 (L): N 124.753 124.753 122.666 2.087 RESID 36 (L): HA 2.696 2.696 4.102 -1.406 RESID 36 (L): CA 59.697 59.697 57.797 1.900 RESID 36 (L): CB 41.968 41.968 42.264 -0.296 RESID 36 (L): H 8.304 8.304 8.377 -0.073 RESID 37 (L): N 119.058 119.058 117.949 1.109 RESID 37 (L): HA 3.727 3.727 3.978 -0.251 RESID 37 (L): CA 58.312 58.312 58.228 0.084 RESID 37 (L): CB 41.800 41.800 40.684 1.116 RESID 37 (L): H 8.684 8.684 8.555 0.129 RESID 38 (Q): N 114.728 114.728 117.062 -2.334 RESID 38 (Q): HA 3.941 3.941 4.214 -0.273 RESID 38 (Q): C 177.584 177.584 178.792 -1.208 RESID 38 (Q): CA 58.478 58.478 58.927 -0.449 RESID 38 (Q): CB 29.027 29.027 29.054 -0.027 RESID 38 (Q): H 8.510 8.510 7.682 0.828 RESID 39 (T): N 110.419 110.419 111.447 -1.028 RESID 39 (T): HA 4.238 4.238 4.125 0.113 RESID 39 (T): C 176.341 176.341 176.343 -0.002 RESID 39 (T): CA 64.874 64.874 65.132 -0.258 RESID 39 (T): CB 69.919 69.919 68.915 1.004 RESID 39 (T): H 7.863 7.863 8.027 -0.164 RESID 40 (E): N 117.514 117.514 120.177 -2.663 RESID 40 (E): HA 4.753 4.753 4.404 0.349 RESID 40 (E): C 177.807 177.807 176.798 1.009 RESID 40 (E): CA 56.482 56.482 57.468 -0.986 RESID 40 (E): CB 31.789 31.789 30.869 0.920 RESID 40 (E): H 8.468 8.468 8.412 0.056 RESID 41 (L): N 121.141 121.141 121.216 -0.075 RESID 41 (L): HA 5.013 5.013 4.658 0.355 RESID 41 (L): CA 52.830 52.830 54.340 -1.510 RESID 41 (L): CB 43.623 43.623 43.148 0.475 RESID 41 (L): H 7.682 7.682 8.184 -0.502 RESID 42 (S): N 116.557 116.557 117.730 -1.173 RESID 42 (S): HA 4.055 4.055 4.514 -0.459 RESID 42 (S): C 176.537 176.537 176.467 0.070 RESID 42 (S): CA 61.552 61.552 60.524 1.028 RESID 42 (S): CB 62.783 62.783 64.349 -1.566 RESID 42 (S): H 8.186 8.186 8.809 -0.623 RESID 43 (G): N 111.517 111.517 111.223 0.294 RESID 43 (G): CA 46.047 46.047 46.866 -0.819 RESID 43 (G): H 8.880 8.880 8.818 0.062 RESID 44 (F): N 122.405 122.405 119.506 2.899 RESID 44 (F): HA 4.357 4.357 4.184 0.173 RESID 44 (F): C 176.851 176.851 177.376 -0.525 RESID 44 (F): CA 59.835 59.835 61.160 -1.325 RESID 44 (F): CB 39.620 39.620 38.606 1.014 RESID 44 (F): H 7.972 7.972 8.053 -0.081 RESID 45 (L): N 119.444 119.444 118.324 1.120 RESID 45 (L): HA 3.929 3.929 4.172 -0.243 RESID 45 (L): CA 56.263 56.263 56.861 -0.598 RESID 45 (L): CB 41.957 41.957 41.333 0.624 RESID 45 (L): H 8.148 8.148 7.765 0.383 RESID 46 (D): N 120.023 120.023 120.319 -0.296 RESID 46 (D): HA 4.376 4.376 4.343 0.033 RESID 46 (D): CA 55.682 55.682 56.560 -0.878 RESID 46 (D): CB 40.788 40.788 40.851 -0.063 RESID 46 (D): H 8.307 8.307 8.460 -0.153 RESID 47 (A): N 121.156 121.156 120.274 0.882 RESID 47 (A): HA 4.156 4.156 4.086 0.070 RESID 47 (A): CA 52.913 52.913 53.884 -0.971 RESID 47 (A): CB 18.654 18.654 18.883 -0.229 RESID 47 (A): H 7.606 7.606 7.491 0.115 RESID 48 (Q): N 116.408 116.408 118.066 -1.658 RESID 48 (Q): HA 4.136 4.136 4.458 -0.322 RESID 48 (Q): C 175.882 175.882 175.793 0.089 RESID 48 (Q): CA 55.362 55.362 54.622 0.740 RESID 48 (Q): CB 28.482 28.482 28.582 -0.100 RESID 48 (Q): H 7.665 7.665 7.480 0.185 RESID 49 (K): HA 4.129 4.129 4.055 0.074 RESID 49 (K): CA 56.706 56.706 58.017 -1.311 RESID 49 (K): CB 32.298 32.298 32.749 -0.451 RESID 50 (D): N 118.824 118.824 120.446 -1.622 RESID 50 (D): HA 4.548 4.548 4.610 -0.062 RESID 50 (D): CA 53.965 53.965 53.743 0.222 RESID 50 (D): CB 42.035 42.035 41.446 0.589 RESID 50 (D): H 7.982 7.982 7.857 0.125 RESID 51 (V): N 121.055 121.055 120.889 0.166 RESID 51 (V): HA 3.951 3.951 3.883 0.068 RESID 51 (V): CA 63.656 63.656 64.915 -1.259 RESID 51 (V): CB 32.000 32.000 31.700 0.301 RESID 51 (V): H 8.231 8.231 8.428 -0.197 RESID 52 (D): N 121.189 121.189 121.483 -0.294 RESID 52 (D): HA 4.759 4.759 4.409 0.350 RESID 52 (D): C 176.367 176.367 177.857 -1.490 RESID 52 (D): CA 53.716 53.716 57.092 -3.376 RESID 52 (D): CB 40.399 40.399 39.534 0.865 RESID 52 (D): H 8.410 8.410 8.787 -0.377 RESID 53 (A): N 123.582 123.582 122.793 0.789 RESID 53 (A): HA 3.932 3.932 4.013 -0.081 RESID 53 (A): C 179.208 179.208 179.078 0.130 RESID 53 (A): CA 55.267 55.267 55.083 0.184 RESID 53 (A): CB 19.157 19.157 18.373 0.784 RESID 53 (A): H 7.755 7.755 7.466 0.289 RESID 54 (V): N 116.235 116.235 118.297 -2.062 RESID 54 (V): HA 3.455 3.455 3.738 -0.283 RESID 54 (V): C 176.432 176.432 176.998 -0.566 RESID 54 (V): CA 66.244 66.244 65.858 0.386 RESID 54 (V): CB 30.764 30.764 31.191 -0.427 RESID 54 (V): H 8.300 8.300 7.779 0.521 RESID 55 (D): N 120.594 120.594 120.109 0.485 RESID 55 (D): HA 4.155 4.155 4.361 -0.206 RESID 55 (D): CA 57.584 57.584 57.721 -0.137 RESID 55 (D): CB 40.830 40.830 40.123 0.707 RESID 55 (D): H 7.684 7.684 7.769 -0.085 RESID 56 (K): N 119.178 119.178 120.244 -1.066 RESID 56 (K): HA 3.928 3.928 4.048 -0.120 RESID 56 (K): C 178.697 178.697 179.315 -0.618 RESID 56 (K): CA 59.503 59.503 59.467 0.036 RESID 56 (K): CB 32.290 32.290 32.578 -0.288 RESID 56 (K): H 7.638 7.638 7.980 -0.342 RESID 57 (V): N 119.870 119.870 119.261 0.609 RESID 57 (V): HA 3.724 3.724 3.702 0.022 RESID 57 (V): C 177.558 177.558 178.257 -0.699 RESID 57 (V): CA 65.926 65.926 66.358 -0.432 RESID 57 (V): CB 31.147 31.147 32.044 -0.897 RESID 57 (V): H 7.928 7.928 8.220 -0.292 RESID 58 (M): N 118.736 118.736 118.332 0.404 RESID 58 (M): HA 3.928 3.928 4.247 -0.319 RESID 58 (M): C 177.021 177.021 177.702 -0.681 RESID 58 (M): CA 58.534 58.534 58.608 -0.074 RESID 58 (M): CB 32.065 32.065 32.226 -0.161 RESID 58 (M): H 8.443 8.443 8.347 0.096 RESID 59 (K): N 116.214 116.214 118.786 -2.572 RESID 59 (K): HA 3.968 3.968 3.971 -0.003 RESID 59 (K): C 178.893 178.893 178.610 0.283 RESID 59 (K): CA 58.866 58.866 58.948 -0.082 RESID 59 (K): CB 32.065 32.065 31.715 0.350 RESID 59 (K): H 7.629 7.629 8.230 -0.601 RESID 60 (E): N 117.288 117.288 116.924 0.364 RESID 60 (E): HA 4.035 4.035 4.156 -0.121 RESID 60 (E): C 178.173 178.173 178.345 -0.172 RESID 60 (E): CA 58.229 58.229 58.370 -0.141 RESID 60 (E): CB 29.806 29.806 29.525 0.281 RESID 60 (E): H 7.599 7.599 7.537 0.062 RESID 61 (L): N 116.163 116.163 118.867 -2.704 RESID 61 (L): HA 4.370 4.370 4.180 0.190 RESID 61 (L): C 178.893 178.893 178.159 0.734 RESID 61 (L): CA 55.239 55.239 56.375 -1.136 RESID 61 (L): CB 43.941 43.941 42.191 1.750 RESID 61 (L): H 8.060 8.060 7.188 0.872 RESID 62 (D): N 116.934 116.934 118.623 -1.689 RESID 62 (D): HA 4.666 4.666 4.929 -0.263 RESID 62 (D): CA 53.245 53.245 53.762 -0.517 RESID 62 (D): CB 39.009 39.009 39.488 -0.479 RESID 62 (D): H 8.012 8.012 8.047 -0.035 RESID 63 (E): N 129.388 129.388 124.603 4.785 RESID 63 (E): HA 4.022 4.022 3.993 0.029 RESID 63 (E): C 177.519 177.519 177.876 -0.357 RESID 63 (E): CA 58.672 58.672 58.747 -0.075 RESID 63 (E): CB 30.507 30.507 29.903 0.604 RESID 63 (E): H 8.356 8.356 8.657 -0.301 RESID 64 (N): N 112.751 112.751 116.607 -3.856 RESID 64 (N): HA 4.733 4.733 4.511 0.222 RESID 64 (N): C 176.498 176.498 176.306 0.192 RESID 64 (N): CA 51.889 51.889 54.282 -2.393 RESID 64 (N): CB 37.172 37.172 39.184 -2.012 RESID 64 (N): H 7.997 7.997 7.815 0.182 RESID 65 (G): N 109.265 109.265 107.884 1.381 RESID 65 (G): CA 47.403 47.403 45.420 1.983 RESID 65 (G): H 7.552 7.552 8.403 -0.851 RESID 66 (D): N 119.331 119.331 120.984 -1.653 RESID 66 (D): HA 4.532 4.532 4.594 -0.062 RESID 66 (D): CA 53.190 53.190 52.929 0.261 RESID 66 (D): CB 40.243 40.243 40.796 -0.553 RESID 66 (D): H 8.124 8.124 8.154 -0.030 RESID 67 (G): N 113.348 113.348 108.768 4.580 RESID 67 (G): CA 45.604 45.604 45.617 -0.013 RESID 67 (G): H 10.285 10.285 9.185 1.100 RESID 68 (E): N 117.060 117.060 118.592 -1.532 RESID 68 (E): HA 4.801 4.801 4.863 -0.062 RESID 68 (E): C 175.176 175.176 174.975 0.201 RESID 68 (E): CA 54.510 54.510 54.676 -0.166 RESID 68 (E): CB 36.223 36.223 33.318 2.905 RESID 68 (E): H 7.732 7.732 8.761 -1.029 RESID 69 (V): N 125.264 125.264 121.447 3.817 RESID 69 (V): HA 5.240 5.240 4.717 0.523 RESID 69 (V): C 175.961 175.961 174.752 1.209 RESID 69 (V): CA 61.144 61.144 61.060 0.084 RESID 69 (V): CB 33.685 33.685 33.696 -0.011 RESID 69 (V): H 9.392 9.392 8.835 0.557 RESID 70 (D): N 129.378 129.378 125.356 4.022 RESID 70 (D): HA 5.161 5.161 4.945 0.216 RESID 70 (D): C 175.032 175.032 176.489 -1.457 RESID 70 (D): CA 52.415 52.415 52.293 0.122 RESID 70 (D): CB 41.839 41.839 42.480 -0.641 RESID 70 (D): H 9.112 9.112 8.790 0.322 RESID 71 (F): N 118.452 118.452 120.980 -2.528 RESID 71 (F): HA 2.913 2.913 3.116 -0.203 RESID 71 (F): C 176.576 176.576 176.811 -0.235 RESID 71 (F): CA 63.434 63.434 60.604 2.830 RESID 71 (F): CB 39.231 39.231 38.970 0.261 RESID 71 (F): H 8.948 8.948 8.989 -0.041 RESID 72 (Q): N 116.934 116.934 118.378 -1.444 RESID 72 (Q): HA 3.688 3.688 3.841 -0.153 RESID 72 (Q): C 178.056 178.056 178.335 -0.279 RESID 72 (Q): CA 59.593 59.593 59.407 0.186 RESID 72 (Q): CB 28.164 28.164 28.148 0.016 RESID 72 (Q): H 8.012 8.012 8.392 -0.380 RESID 73 (E): N 120.208 120.208 120.729 -0.521 RESID 73 (E): HA 4.066 4.066 4.040 0.026 RESID 73 (E): CA 58.506 58.506 59.687 -1.181 RESID 73 (E): CB 30.117 30.117 29.792 0.325 RESID 73 (E): H 8.308 8.308 9.760 -1.452 RESID 74 (Y): N 121.623 121.623 121.713 -0.090 RESID 74 (Y): HA 4.089 4.089 4.255 -0.166 RESID 74 (Y): C 176.485 176.485 177.659 -1.174 RESID 74 (Y): CA 59.475 59.475 61.688 -2.213 RESID 74 (Y): CB 38.006 38.006 38.874 -0.868 RESID 74 (Y): H 8.339 8.339 8.642 -0.303 RESID 75 (V): N 120.827 120.827 119.941 0.886 RESID 75 (V): HA 2.874 2.874 3.744 -0.870 RESID 75 (V): C 176.563 176.563 177.988 -1.425 RESID 75 (V): CA 66.354 66.354 67.014 -0.660 RESID 75 (V): CB 30.651 30.651 31.561 -0.910 RESID 75 (V): H 8.088 8.088 8.492 -0.404 RESID 76 (V): N 120.216 120.216 118.301 1.915 RESID 76 (V): HA 3.415 3.415 3.751 -0.336 RESID 76 (V): C 178.645 178.645 177.964 0.681 RESID 76 (V): CA 66.858 66.858 65.893 0.965 RESID 76 (V): CB 31.300 31.300 30.371 0.929 RESID 76 (V): H 7.132 7.132 8.048 -0.916 RESID 77 (L): N 120.900 120.900 122.254 -1.354 RESID 77 (L): HA 4.028 4.028 3.917 0.111 RESID 77 (L): C 177.362 177.362 178.330 -0.968 RESID 77 (L): CA 57.675 57.675 58.298 -0.624 RESID 77 (L): CB 40.555 40.555 41.543 -0.988 RESID 77 (L): H 6.860 6.860 7.899 -1.039 RESID 78 (V): N 116.991 116.991 115.731 1.260 RESID 78 (V): HA 3.123 3.123 3.500 -0.377 RESID 78 (V): C 179.142 179.142 177.910 1.232 RESID 78 (V): CA 66.828 66.828 65.878 0.950 RESID 78 (V): CB 31.301 31.301 30.464 0.837 RESID 78 (V): H 7.519 7.519 7.988 -0.469 RESID 79 (A): N 124.679 124.679 123.787 0.892 RESID 79 (A): HA 3.687 3.687 4.003 -0.316 RESID 79 (A): C 178.213 178.213 179.072 -0.859 RESID 79 (A): CA 56.008 56.008 54.968 1.040 RESID 79 (A): CB 17.817 17.817 18.328 -0.512 RESID 79 (A): H 8.964 8.964 8.225 0.739 RESID 80 (A): N 120.376 120.376 121.472 -1.096 RESID 80 (A): HA 4.034 4.034 4.083 -0.049 RESID 80 (A): C 181.852 181.852 179.628 2.224 RESID 80 (A): CA 55.283 55.283 55.000 0.283 RESID 80 (A): CB 17.800 17.800 18.343 -0.544 RESID 80 (A): H 7.794 7.794 8.413 -0.619 RESID 81 (L): N 119.275 119.275 118.576 0.699 RESID 81 (L): HA 4.040 4.040 4.034 0.006 RESID 81 (L): C 179.168 179.168 179.351 -0.183 RESID 81 (L): CA 57.345 57.345 57.847 -0.502 RESID 81 (L): CB 41.645 41.645 40.957 0.688 RESID 81 (L): H 8.494 8.494 8.259 0.235 RESID 82 (T): N 119.781 119.781 116.563 3.218 RESID 82 (T): HA 3.800 3.800 3.875 -0.075 RESID 82 (T): CA 68.473 68.473 67.584 0.889 RESID 82 (T): CB 67.796 67.796 68.623 -0.827 RESID 82 (T): H 8.418 8.418 7.899 0.519 RESID 83 (V): N 122.419 122.419 121.724 0.695 RESID 83 (V): HA 3.702 3.702 3.725 -0.023 RESID 83 (V): C 177.781 177.781 176.951 0.830 RESID 83 (V): CA 67.311 67.311 65.956 1.355 RESID 83 (V): CB 31.675 31.675 31.539 0.136 RESID 83 (V): H 8.164 8.164 8.237 -0.073 RESID 84 (A): N 121.470 121.470 121.476 -0.006 RESID 84 (A): HA 4.148 4.148 4.044 0.104 RESID 84 (A): C 180.032 180.032 178.873 1.159 RESID 84 (A): CA 55.105 55.105 55.308 -0.203 RESID 84 (A): CB 17.798 17.798 17.955 -0.157 RESID 84 (A): H 7.877 7.877 8.373 -0.496 RESID 85 (C): N 117.473 117.473 118.987 -1.514 RESID 85 (C): HA 4.424 4.424 4.335 0.089 RESID 85 (C): C 176.092 176.092 176.886 -0.794 RESID 85 (C): CA 57.980 57.980 63.077 -5.097 RESID 85 (C): CB 40.555 40.555 26.038 14.518 RESID 85 (C): H 8.370 8.370 8.343 0.027 RESID 86 (N): N 119.886 119.886 118.686 1.200 RESID 86 (N): HA 4.236 4.236 4.529 -0.293 RESID 86 (N): CA 57.260 57.260 56.823 0.437 RESID 86 (N): CB 39.678 39.678 38.475 1.203 RESID 87 (N): N 117.136 117.136 118.731 -1.595 RESID 87 (N): HA 4.400 4.400 4.537 -0.137 RESID 87 (N): CA 55.032 55.032 56.189 -1.157 RESID 87 (N): CB 37.829 37.829 38.198 -0.369 RESID 87 (N): H 8.136 8.136 8.374 -0.238 RESID 88 (F): N 119.001 119.001 121.833 -2.832 RESID 88 (F): HA 4.290 4.290 4.343 -0.053 RESID 88 (F): CA 59.697 59.697 61.356 -1.659 RESID 88 (F): CB 39.206 39.206 39.265 -0.059 RESID 88 (F): H 7.865 7.865 8.213 -0.348 RESID 89 (F): N 118.050 118.050 118.882 -0.832 RESID 89 (F): HA 4.210 4.210 4.141 0.069 RESID 89 (F): CA 59.500 59.500 61.252 -1.752 RESID 89 (F): CB 39.487 39.487 39.463 0.024 RESID 89 (F): H 7.924 7.924 8.335 -0.411 RESID 90 (W): N 119.104 119.104 120.191 -1.087 RESID 90 (W): HA 4.476 4.476 4.433 0.043 RESID 90 (W): CA 57.688 57.688 58.802 -1.114 RESID 90 (W): CB 29.494 29.494 30.530 -1.036 RESID 90 (W): H 7.848 7.848 8.261 -0.413 RESID 91 (E): N 120.457 120.457 117.126 3.331 RESID 91 (E): HA 4.129 4.129 4.554 -0.425 RESID 91 (E): CA 57.039 57.039 55.209 1.830 RESID 91 (E): CB 30.033 30.033 31.199 -1.166 RESID 91 (E): H 7.816 7.816 8.059 -0.243 RESID 92 (N): N 125.418 125.418 118.823 6.595 RESID 92 (N): HA 4.410 4.410 4.189 0.221 RESID 92 (N): CA 54.731 54.731 55.453 -0.722 RESID 92 (N): CB 41.074 41.074 38.964 2.110 RESID 92 (N): H 7.846 7.846 8.672 -0.826 N HA C CA CB H RESID 3 (E): 0.973 0.034 0.730 1.178 0.351 0.768 RESID 4 (L): -0.225 0.074 ----- 0.256 0.557 1.350 RESID 5 (E): 0.478 -0.115 0.097 0.896 0.358 -0.013 RESID 6 (T): -0.795 -0.019 ----- -0.206 -0.054 -0.259 RESID 7 (A): 1.687 0.110 ----- 0.469 -0.302 0.014 RESID 8 (M): -1.045 -0.166 -1.003 1.073 1.486 0.038 RESID 9 (E): -1.192 -0.111 -0.255 0.008 -0.214 -0.644 RESID 10 (T): 0.725 -0.011 ----- 0.582 -0.504 0.244 RESID 11 (L): -2.118 -0.160 1.592 0.866 0.264 -0.121 RESID 12 (I): -0.751 0.104 ----- -0.086 1.726 -0.757 RESID 13 (N): 2.673 -0.002 0.663 0.220 -0.157 0.525 RESID 14 (V): 2.752 0.098 0.023 0.522 0.404 0.752 RESID 15 (F): -4.186 -0.492 0.070 1.516 0.310 -1.312 RESID 16 (H): -4.600 0.892 ----- -1.108 -1.195 -0.942 RESID 17 (A): 1.442 0.131 -0.536 -0.909 -0.415 0.030 RESID 18 (H): -1.835 0.215 -1.681 0.148 3.105 -1.205 RESID 19 (S): -2.563 -0.320 ----- 0.687 -0.907 0.542 RESID 20 (G): 3.082 ----- ----- -0.231 ----- 0.262 RESID 21 (K): 1.481 -0.031 0.011 1.073 -0.098 -0.362 RESID 22 (E): -1.429 0.263 0.264 -0.969 0.273 1.637 RESID 23 (G): ----- ----- ----- 0.662 ----- ----- RESID 25 (K): ----- 0.420 ----- -0.517 -1.177 ----- RESID 26 (Y): 4.921 -0.078 -1.001 -1.081 -0.279 1.733 RESID 27 (K): -5.175 0.298 0.691 0.045 2.216 -0.694 RESID 28 (L): 0.244 0.353 ----- -0.134 -2.745 0.829 RESID 29 (S): 0.923 -0.175 -0.858 0.049 0.451 1.872 RESID 30 (K): -5.483 -0.061 -0.538 0.697 -0.420 -0.275 RESID 31 (K): 0.386 -0.137 ----- -0.017 1.487 0.071 RESID 32 (E): 0.040 -0.150 ----- -0.431 1.278 -0.543 RESID 33 (L): 1.869 -0.462 -1.548 -0.168 0.214 0.676 RESID 34 (K): -0.067 -0.281 ----- 1.183 0.088 -0.127 RESID 35 (E): -1.927 -0.098 -0.177 0.454 -0.802 -0.087 RESID 36 (L): 2.087 -1.406 ----- 1.900 -0.296 -0.073 RESID 37 (L): 1.109 -0.251 ----- 0.084 1.116 0.129 RESID 38 (Q): -2.334 -0.273 -1.208 -0.449 -0.027 0.828 RESID 39 (T): -1.028 0.113 -0.002 -0.258 1.004 -0.164 RESID 40 (E): -2.663 0.349 1.009 -0.986 0.920 0.056 RESID 41 (L): -0.075 0.355 ----- -1.510 0.475 -0.502 RESID 42 (S): -1.173 -0.459 0.070 1.028 -1.566 -0.623 RESID 43 (G): 0.294 ----- ----- -0.819 ----- 0.062 RESID 44 (F): 2.899 0.173 -0.525 -1.325 1.014 -0.081 RESID 45 (L): 1.120 -0.243 ----- -0.598 0.624 0.383 RESID 46 (D): -0.296 0.033 ----- -0.878 -0.063 -0.153 RESID 47 (A): 0.882 0.070 ----- -0.971 -0.229 0.115 RESID 48 (Q): -1.658 -0.322 0.089 0.740 -0.100 0.185 RESID 49 (K): ----- 0.074 ----- -1.311 -0.451 ----- RESID 50 (D): -1.622 -0.062 ----- 0.222 0.589 0.125 RESID 51 (V): 0.166 0.068 ----- -1.259 0.301 -0.197 RESID 52 (D): -0.294 0.350 -1.490 -3.376 0.865 -0.377 RESID 53 (A): 0.789 -0.081 0.130 0.184 0.784 0.289 RESID 54 (V): -2.062 -0.283 -0.566 0.386 -0.427 0.521 RESID 55 (D): 0.485 -0.206 ----- -0.137 0.707 -0.085 RESID 56 (K): -1.066 -0.120 -0.618 0.036 -0.288 -0.342 RESID 57 (V): 0.609 0.022 -0.699 -0.432 -0.897 -0.292 RESID 58 (M): 0.404 -0.319 -0.681 -0.074 -0.161 0.096 RESID 59 (K): -2.572 -0.003 0.283 -0.082 0.350 -0.601 RESID 60 (E): 0.364 -0.121 -0.172 -0.141 0.281 0.062 RESID 61 (L): -2.704 0.190 0.734 -1.136 1.750 0.872 RESID 62 (D): -1.689 -0.263 ----- -0.517 -0.479 -0.035 RESID 63 (E): 4.785 0.029 -0.357 -0.075 0.604 -0.301 RESID 64 (N): -3.856 0.222 0.192 -2.393 -2.012 0.182 RESID 65 (G): 1.381 ----- ----- 1.983 ----- -0.851 RESID 66 (D): -1.653 -0.062 ----- 0.261 -0.553 -0.030 RESID 67 (G): 4.580 ----- ----- -0.013 ----- 1.100 RESID 68 (E): -1.532 -0.062 0.201 -0.166 2.905 -1.029 RESID 69 (V): 3.817 0.523 1.209 0.084 -0.011 0.557 RESID 70 (D): 4.022 0.216 -1.457 0.122 -0.641 0.322 RESID 71 (F): -2.528 -0.203 -0.235 2.830 0.261 -0.041 RESID 72 (Q): -1.444 -0.153 -0.279 0.186 0.016 -0.380 RESID 73 (E): -0.521 0.026 ----- -1.181 0.325 -1.452 RESID 74 (Y): -0.090 -0.166 -1.174 -2.213 -0.868 -0.303 RESID 75 (V): 0.886 -0.870 -1.425 -0.660 -0.910 -0.404 RESID 76 (V): 1.915 -0.336 0.681 0.965 0.929 -0.916 RESID 77 (L): -1.354 0.111 -0.968 -0.624 -0.988 -1.039 RESID 78 (V): 1.260 -0.377 1.232 0.950 0.837 -0.469 RESID 79 (A): 0.892 -0.316 -0.859 1.040 -0.512 0.739 RESID 80 (A): -1.096 -0.049 2.224 0.283 -0.544 -0.619 RESID 81 (L): 0.699 0.006 -0.183 -0.502 0.688 0.235 RESID 82 (T): 3.218 -0.075 ----- 0.889 -0.827 0.519 RESID 83 (V): 0.695 -0.023 0.830 1.355 0.136 -0.073 RESID 84 (A): -0.006 0.104 1.159 -0.203 -0.157 -0.496 RESID 85 (C): -1.514 0.089 -0.794 -5.097 14.518 0.027 RESID 86 (N): 1.200 -0.293 ----- 0.437 1.203 ----- RESID 87 (N): -1.595 -0.137 ----- -1.157 -0.369 -0.238 RESID 88 (F): -2.832 -0.053 ----- -1.659 -0.059 -0.348 RESID 89 (F): -0.832 0.069 ----- -1.752 0.024 -0.411 RESID 90 (W): -1.087 0.043 ----- -1.114 -1.036 -0.413 RESID 91 (E): 3.331 -0.425 ----- 1.830 -1.166 -0.243 RESID 92 (N): 6.595 0.221 ----- -0.722 2.110 -0.826 DATA CS_STAT_INFO N RMS: 2.259 ppm Count: 86 Average Difference: 0.028 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 95 Average Difference: 0.006 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 51 Average Difference: 0.139 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 90 Average Difference: 0.149 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.855 ppm Count: 85 Average Difference: -0.310 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 85 Average Difference: 0.035 +/- 0.641 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.685 0.072 RESID 2 (S): CA 57.482 57.482 56.638 0.844 RESID 2 (S): CB 64.893 64.893 65.180 -0.287 RESID 3 (E): N 123.948 123.948 127.612 -3.664 RESID 3 (E): HA 4.125 4.125 4.069 0.056 RESID 3 (E): C 179.443 179.443 178.111 1.332 RESID 3 (E): CA 60.300 60.300 59.241 1.059 RESID 3 (E): CB 29.572 29.572 29.685 -0.113 RESID 3 (E): H 9.442 9.442 9.014 0.428 RESID 4 (L): N 120.236 120.236 119.791 0.445 RESID 4 (L): HA 4.075 4.075 4.039 0.036 RESID 4 (L): CA 58.091 58.091 58.010 0.081 RESID 4 (L): CB 42.502 42.502 42.100 0.402 RESID 4 (L): H 8.907 8.907 7.700 1.207 RESID 5 (E): N 119.034 119.034 118.800 0.234 RESID 5 (E): HA 3.968 3.968 4.035 -0.067 RESID 5 (E): C 179.234 179.234 178.882 0.352 RESID 5 (E): CA 60.140 60.140 59.439 0.701 RESID 5 (E): CB 29.416 29.416 29.277 0.139 RESID 5 (E): H 8.296 8.296 8.247 0.049 RESID 6 (T): N 116.586 116.586 116.556 0.030 RESID 6 (T): HA 4.008 4.008 4.060 -0.052 RESID 6 (T): CA 66.397 66.397 66.306 0.091 RESID 6 (T): CB 68.595 68.595 68.638 -0.042 RESID 6 (T): H 8.282 8.282 8.249 0.033 RESID 7 (A): N 126.275 126.275 124.719 1.556 RESID 7 (A): HA 4.183 4.183 4.110 0.073 RESID 7 (A): CA 55.613 55.613 55.039 0.573 RESID 7 (A): CB 17.940 17.940 18.258 -0.318 RESID 7 (A): H 8.141 8.141 8.159 -0.018 RESID 8 (M): N 117.071 117.071 118.051 -0.980 RESID 8 (M): HA 3.834 3.834 3.999 -0.165 RESID 8 (M): C 177.846 177.846 178.813 -0.967 RESID 8 (M): CA 60.757 60.757 59.706 1.051 RESID 8 (M): CB 34.012 34.012 32.488 1.524 RESID 8 (M): H 8.269 8.269 8.242 0.027 RESID 9 (E): N 117.667 117.667 118.745 -1.078 RESID 9 (E): HA 3.928 3.928 4.080 -0.152 RESID 9 (E): C 178.933 178.933 179.077 -0.144 RESID 9 (E): CA 59.863 59.863 59.752 0.111 RESID 9 (E): CB 29.261 29.261 29.467 -0.206 RESID 9 (E): H 8.105 8.105 8.459 -0.354 RESID 10 (T): N 118.326 118.326 118.013 0.313 RESID 10 (T): HA 4.075 4.075 4.092 -0.017 RESID 10 (T): CA 67.311 67.311 67.202 0.109 RESID 10 (T): CB 67.934 67.934 68.404 -0.470 RESID 10 (T): H 8.407 8.407 8.237 0.170 RESID 11 (L): N 119.765 119.765 121.759 -1.994 RESID 11 (L): HA 3.928 3.928 4.059 -0.131 RESID 11 (L): C 180.896 180.896 178.961 1.935 RESID 11 (L): CA 59.281 59.281 58.410 0.871 RESID 11 (L): CB 41.600 41.600 41.347 0.253 RESID 11 (L): H 8.131 8.131 8.282 -0.151 RESID 12 (I): N 119.540 119.540 120.371 -0.831 RESID 12 (I): HA 3.955 3.955 3.839 0.116 RESID 12 (I): CA 65.732 65.732 65.835 -0.103 RESID 12 (I): CB 39.386 39.386 37.676 1.710 RESID 12 (I): H 7.715 7.715 8.552 -0.837 RESID 13 (N): N 121.587 121.587 118.642 2.945 RESID 13 (N): HA 4.531 4.531 4.535 -0.004 RESID 13 (N): C 178.867 178.867 178.226 0.641 RESID 13 (N): CA 56.429 56.429 56.256 0.173 RESID 13 (N): CB 38.062 38.062 38.316 -0.254 RESID 13 (N): H 9.040 9.040 8.523 0.517 RESID 14 (V): N 120.603 120.603 117.771 2.832 RESID 14 (V): HA 3.807 3.807 3.821 -0.014 RESID 14 (V): C 177.113 177.113 177.280 -0.167 RESID 14 (V): CA 66.508 66.508 66.417 0.091 RESID 14 (V): CB 31.597 31.597 31.459 0.138 RESID 14 (V): H 8.954 8.954 8.198 0.756 RESID 15 (F): N 117.585 117.585 121.562 -3.977 RESID 15 (F): HA 3.459 3.459 3.587 -0.128 RESID 15 (F): C 177.257 177.257 176.591 0.666 RESID 15 (F): CA 62.576 62.576 61.890 0.686 RESID 15 (F): CB 39.052 39.052 38.576 0.476 RESID 15 (F): H 6.956 6.956 8.352 -1.396 RESID 16 (H): N 115.204 115.204 118.854 -3.650 RESID 16 (H): HA 4.839 4.839 3.751 1.088 RESID 16 (H): CA 58.478 58.478 59.478 -1.000 RESID 16 (H): CB 28.920 28.920 29.526 -0.606 RESID 16 (H): H 7.736 7.736 8.445 -0.709 RESID 17 (A): N 123.201 123.201 121.727 1.474 RESID 17 (A): HA 4.036 4.036 3.809 0.227 RESID 17 (A): C 178.867 178.867 180.009 -1.142 RESID 17 (A): CA 54.145 54.145 54.890 -0.745 RESID 17 (A): CB 17.661 17.661 17.930 -0.269 RESID 17 (A): H 8.066 8.066 7.930 0.136 RESID 18 (H): N 113.974 113.974 117.206 -3.232 RESID 18 (H): HA 4.372 4.372 4.194 0.178 RESID 18 (H): C 175.568 175.568 177.403 -1.835 RESID 18 (H): CA 57.413 57.413 59.382 -1.968 RESID 18 (H): CB 32.753 32.753 30.093 2.660 RESID 18 (H): H 7.047 7.047 8.190 -1.143 RESID 19 (S): N 113.745 113.745 115.278 -1.533 RESID 19 (S): HA 3.658 3.658 3.860 -0.202 RESID 19 (S): CA 61.247 61.247 61.077 0.170 RESID 19 (S): CB 61.323 61.323 62.252 -0.928 RESID 19 (S): H 8.470 8.470 8.067 0.403 RESID 20 (G): N 111.711 111.711 108.235 3.476 RESID 20 (G): CA 45.382 45.382 45.500 -0.118 RESID 20 (G): H 7.739 7.739 7.505 0.234 RESID 21 (K): N 122.328 122.328 120.876 1.452 RESID 21 (K): HA 3.914 3.914 3.864 0.050 RESID 21 (K): C 177.192 177.192 176.846 0.346 RESID 21 (K): CA 59.337 59.337 58.105 1.232 RESID 21 (K): CB 32.688 32.688 32.617 0.071 RESID 21 (K): H 7.200 7.200 7.445 -0.245 RESID 22 (E): N 115.975 115.975 117.888 -1.913 RESID 22 (E): HA 4.657 4.657 4.307 0.350 RESID 22 (E): C 175.882 175.882 175.600 0.282 RESID 22 (E): CA 54.104 54.104 55.156 -1.052 RESID 22 (E): CB 33.003 33.003 32.038 0.965 RESID 22 (E): H 9.369 9.369 7.658 1.711 RESID 23 (G): CA 45.836 45.836 44.926 0.910 RESID 25 (K): HA 4.276 4.276 4.382 -0.106 RESID 25 (K): CA 57.980 57.980 56.305 1.675 RESID 25 (K): CB 31.208 31.208 33.152 -1.944 RESID 26 (Y): N 119.825 119.825 112.754 7.071 RESID 26 (Y): HA 4.705 4.705 4.293 0.412 RESID 26 (Y): C 173.696 173.696 174.617 -0.921 RESID 26 (Y): CA 56.180 56.180 59.890 -3.710 RESID 26 (Y): CB 38.049 38.049 36.762 1.287 RESID 26 (Y): H 9.414 9.414 8.397 1.017 RESID 27 (K): N 114.922 114.922 118.671 -3.749 RESID 27 (K): HA 5.120 5.120 4.968 0.152 RESID 27 (K): C 174.678 174.678 174.242 0.436 RESID 27 (K): CA 54.990 54.990 54.926 0.064 RESID 27 (K): CB 38.841 38.841 36.376 2.465 RESID 27 (K): H 7.107 7.107 7.741 -0.634 RESID 28 (L): N 125.976 125.976 128.729 -2.753 RESID 28 (L): HA 5.184 5.184 4.906 0.278 RESID 28 (L): CA 52.775 52.775 52.645 0.130 RESID 28 (L): CB 43.037 43.037 45.806 -2.768 RESID 28 (L): H 9.757 9.757 9.330 0.427 RESID 29 (S): N 121.025 121.025 121.575 -0.550 RESID 29 (S): HA 4.558 4.558 5.360 -0.802 RESID 29 (S): C 174.338 174.338 175.762 -1.424 RESID 29 (S): CA 56.208 56.208 56.733 -0.525 RESID 29 (S): CB 65.480 65.480 65.610 -0.130 RESID 29 (S): H 9.908 9.908 8.286 1.622 RESID 30 (K): N 120.385 120.385 122.913 -2.528 RESID 30 (K): HA 3.847 3.847 3.891 -0.044 RESID 30 (K): C 177.859 177.859 178.721 -0.862 RESID 30 (K): CA 61.302 61.302 60.841 0.461 RESID 30 (K): CB 32.011 32.011 32.464 -0.453 RESID 30 (K): H 8.845 8.845 8.874 -0.029 RESID 31 (K): N 118.358 118.358 117.003 1.355 RESID 31 (K): HA 3.901 3.901 4.052 -0.151 RESID 31 (K): CA 59.613 59.613 59.155 0.458 RESID 31 (K): CB 32.999 32.999 31.835 1.164 RESID 31 (K): H 7.924 7.924 8.303 -0.379 RESID 32 (E): N 119.355 119.355 120.387 -1.032 RESID 32 (E): HA 3.901 3.901 4.095 -0.194 RESID 32 (E): CA 58.838 58.838 59.108 -0.271 RESID 32 (E): CB 30.663 30.663 29.723 0.940 RESID 32 (E): H 7.502 7.502 7.538 -0.036 RESID 33 (L): N 119.533 119.533 117.474 2.059 RESID 33 (L): HA 3.908 3.908 4.084 -0.176 RESID 33 (L): C 177.571 177.571 178.698 -1.127 RESID 33 (L): CA 57.775 57.775 58.408 -0.633 RESID 33 (L): CB 41.489 41.489 41.081 0.408 RESID 33 (L): H 9.076 9.076 8.679 0.397 RESID 34 (K): N 119.251 119.251 119.458 -0.207 RESID 34 (K): HA 3.646 3.646 3.910 -0.264 RESID 34 (K): CA 60.583 60.583 59.419 1.164 RESID 34 (K): CB 32.065 32.065 31.961 0.104 RESID 34 (K): H 8.262 8.262 8.347 -0.085 RESID 35 (E): N 117.642 117.642 119.682 -2.040 RESID 35 (E): HA 3.995 3.995 4.114 -0.119 RESID 35 (E): C 178.776 178.776 178.878 -0.102 RESID 35 (E): CA 59.586 59.586 59.120 0.466 RESID 35 (E): CB 28.949 28.949 29.812 -0.863 RESID 35 (E): H 7.742 7.742 7.808 -0.066 RESID 36 (L): N 124.753 124.753 122.344 2.409 RESID 36 (L): HA 2.696 2.696 3.061 -0.365 RESID 36 (L): CA 59.697 59.697 57.235 2.462 RESID 36 (L): CB 41.968 41.968 41.757 0.211 RESID 36 (L): H 8.304 8.304 8.144 0.160 RESID 37 (L): N 119.058 119.058 118.068 0.990 RESID 37 (L): HA 3.727 3.727 3.976 -0.249 RESID 37 (L): CA 58.312 58.312 58.075 0.237 RESID 37 (L): CB 41.800 41.800 40.949 0.851 RESID 37 (L): H 8.684 8.684 8.379 0.305 RESID 38 (Q): N 114.728 114.728 116.513 -1.785 RESID 38 (Q): HA 3.941 3.941 4.198 -0.257 RESID 38 (Q): C 177.584 177.584 178.063 -0.479 RESID 38 (Q): CA 58.478 58.478 58.601 -0.123 RESID 38 (Q): CB 29.027 29.027 29.069 -0.042 RESID 38 (Q): H 8.510 8.510 7.627 0.883 RESID 39 (T): N 110.419 110.419 109.358 1.061 RESID 39 (T): HA 4.238 4.238 4.173 0.065 RESID 39 (T): C 176.341 176.341 176.196 0.145 RESID 39 (T): CA 64.874 64.874 64.411 0.463 RESID 39 (T): CB 69.919 69.919 69.291 0.628 RESID 39 (T): H 7.863 7.863 7.963 -0.100 RESID 40 (E): N 117.514 117.514 120.154 -2.640 RESID 40 (E): HA 4.753 4.753 4.481 0.272 RESID 40 (E): C 177.807 177.807 176.624 1.183 RESID 40 (E): CA 56.482 56.482 57.010 -0.528 RESID 40 (E): CB 31.789 31.789 31.113 0.676 RESID 40 (E): H 8.468 8.468 8.102 0.366 RESID 41 (L): N 121.141 121.141 121.035 0.106 RESID 41 (L): HA 5.013 5.013 4.673 0.340 RESID 41 (L): CA 52.830 52.830 54.161 -1.331 RESID 41 (L): CB 43.623 43.623 43.016 0.607 RESID 41 (L): H 7.682 7.682 8.254 -0.572 RESID 42 (S): N 116.557 116.557 117.865 -1.308 RESID 42 (S): HA 4.055 4.055 4.426 -0.371 RESID 42 (S): C 176.537 176.537 176.535 0.002 RESID 42 (S): CA 61.552 61.552 60.070 1.482 RESID 42 (S): CB 62.783 62.783 63.831 -1.048 RESID 42 (S): H 8.186 8.186 8.863 -0.677 RESID 43 (G): N 111.517 111.517 110.917 0.600 RESID 43 (G): CA 46.047 46.047 46.948 -0.901 RESID 43 (G): H 8.880 8.880 8.830 0.050 RESID 44 (F): N 122.405 122.405 119.235 3.170 RESID 44 (F): HA 4.357 4.357 4.229 0.128 RESID 44 (F): C 176.851 176.851 177.331 -0.480 RESID 44 (F): CA 59.835 59.835 61.059 -1.224 RESID 44 (F): CB 39.620 39.620 38.650 0.970 RESID 44 (F): H 7.972 7.972 8.092 -0.120 RESID 45 (L): N 119.444 119.444 118.385 1.059 RESID 45 (L): HA 3.929 3.929 4.185 -0.256 RESID 45 (L): CA 56.263 56.263 56.716 -0.453 RESID 45 (L): CB 41.957 41.957 41.406 0.551 RESID 45 (L): H 8.148 8.148 7.725 0.423 RESID 46 (D): N 120.023 120.023 120.241 -0.218 RESID 46 (D): HA 4.376 4.376 4.341 0.035 RESID 46 (D): CA 55.682 55.682 56.543 -0.861 RESID 46 (D): CB 40.788 40.788 40.835 -0.047 RESID 46 (D): H 8.307 8.307 8.526 -0.219 RESID 47 (A): N 121.156 121.156 120.298 0.858 RESID 47 (A): HA 4.156 4.156 4.088 0.068 RESID 47 (A): CA 52.913 52.913 53.868 -0.955 RESID 47 (A): CB 18.654 18.654 18.881 -0.227 RESID 47 (A): H 7.606 7.606 7.463 0.143 RESID 48 (Q): N 116.408 116.408 118.017 -1.609 RESID 48 (Q): HA 4.136 4.136 4.460 -0.324 RESID 48 (Q): C 175.882 175.882 175.788 0.094 RESID 48 (Q): CA 55.362 55.362 54.613 0.749 RESID 48 (Q): CB 28.482 28.482 28.722 -0.240 RESID 48 (Q): H 7.665 7.665 7.579 0.086 RESID 49 (K): HA 4.129 4.129 4.034 0.095 RESID 49 (K): CA 56.706 56.706 57.873 -1.167 RESID 49 (K): CB 32.298 32.298 32.697 -0.399 RESID 50 (D): N 118.824 118.824 119.570 -0.746 RESID 50 (D): HA 4.548 4.548 4.647 -0.099 RESID 50 (D): CA 53.965 53.965 54.239 -0.274 RESID 50 (D): CB 42.035 42.035 41.430 0.605 RESID 50 (D): H 7.982 7.982 7.994 -0.012 RESID 51 (V): N 121.055 121.055 120.627 0.428 RESID 51 (V): HA 3.951 3.951 3.856 0.095 RESID 51 (V): CA 63.656 63.656 64.819 -1.163 RESID 51 (V): CB 32.000 32.000 31.831 0.169 RESID 51 (V): H 8.231 8.231 8.453 -0.222 RESID 52 (D): N 121.189 121.189 121.516 -0.327 RESID 52 (D): HA 4.759 4.759 4.443 0.316 RESID 52 (D): C 176.367 176.367 177.987 -1.620 RESID 52 (D): CA 53.716 53.716 57.196 -3.480 RESID 52 (D): CB 40.399 40.399 39.468 0.931 RESID 52 (D): H 8.410 8.410 8.797 -0.387 RESID 53 (A): N 123.582 123.582 122.849 0.733 RESID 53 (A): HA 3.932 3.932 4.012 -0.080 RESID 53 (A): C 179.208 179.208 178.960 0.248 RESID 53 (A): CA 55.267 55.267 55.072 0.195 RESID 53 (A): CB 19.157 19.157 18.384 0.773 RESID 53 (A): H 7.755 7.755 7.386 0.369 RESID 54 (V): N 116.235 116.235 118.088 -1.853 RESID 54 (V): HA 3.455 3.455 3.661 -0.206 RESID 54 (V): C 176.432 176.432 176.625 -0.193 RESID 54 (V): CA 66.244 66.244 66.230 0.015 RESID 54 (V): CB 30.764 30.764 31.650 -0.886 RESID 54 (V): H 8.300 8.300 7.769 0.531 RESID 55 (D): N 120.594 120.594 119.843 0.751 RESID 55 (D): HA 4.155 4.155 4.372 -0.217 RESID 55 (D): CA 57.584 57.584 57.321 0.263 RESID 55 (D): CB 40.830 40.830 40.460 0.370 RESID 55 (D): H 7.684 7.684 7.903 -0.219 RESID 56 (K): N 119.178 119.178 119.443 -0.265 RESID 56 (K): HA 3.928 3.928 4.033 -0.105 RESID 56 (K): C 178.697 178.697 179.373 -0.676 RESID 56 (K): CA 59.503 59.503 59.526 -0.023 RESID 56 (K): CB 32.290 32.290 32.587 -0.297 RESID 56 (K): H 7.638 7.638 7.934 -0.296 RESID 57 (V): N 119.870 119.870 119.312 0.558 RESID 57 (V): HA 3.724 3.724 3.674 0.050 RESID 57 (V): C 177.558 177.558 178.224 -0.666 RESID 57 (V): CA 65.926 65.926 66.504 -0.578 RESID 57 (V): CB 31.147 31.147 32.050 -0.903 RESID 57 (V): H 7.928 7.928 8.213 -0.285 RESID 58 (M): N 118.736 118.736 118.700 0.036 RESID 58 (M): HA 3.928 3.928 4.220 -0.292 RESID 58 (M): C 177.021 177.021 177.623 -0.602 RESID 58 (M): CA 58.534 58.534 58.513 0.021 RESID 58 (M): CB 32.065 32.065 31.982 0.083 RESID 58 (M): H 8.443 8.443 8.362 0.081 RESID 59 (K): N 116.214 116.214 118.543 -2.329 RESID 59 (K): HA 3.968 3.968 3.958 0.010 RESID 59 (K): C 178.893 178.893 178.353 0.540 RESID 59 (K): CA 58.866 58.866 59.751 -0.885 RESID 59 (K): CB 32.065 32.065 31.942 0.123 RESID 59 (K): H 7.629 7.629 8.219 -0.590 RESID 60 (E): N 117.288 117.288 117.903 -0.615 RESID 60 (E): HA 4.035 4.035 4.089 -0.054 RESID 60 (E): C 178.173 178.173 178.484 -0.311 RESID 60 (E): CA 58.229 58.229 58.426 -0.197 RESID 60 (E): CB 29.806 29.806 29.883 -0.077 RESID 60 (E): H 7.599 7.599 7.516 0.083 RESID 61 (L): N 116.163 116.163 116.783 -0.620 RESID 61 (L): HA 4.370 4.370 4.155 0.215 RESID 61 (L): C 178.893 178.893 177.916 0.977 RESID 61 (L): CA 55.239 55.239 56.410 -1.171 RESID 61 (L): CB 43.941 43.941 42.332 1.609 RESID 61 (L): H 8.060 8.060 7.233 0.827 RESID 62 (D): N 116.934 116.934 118.434 -1.500 RESID 62 (D): HA 4.666 4.666 4.832 -0.166 RESID 62 (D): CA 53.245 53.245 53.808 -0.563 RESID 62 (D): CB 39.009 39.009 39.856 -0.847 RESID 62 (D): H 8.012 8.012 7.998 0.014 RESID 63 (E): N 129.388 129.388 126.027 3.361 RESID 63 (E): HA 4.022 4.022 4.046 -0.024 RESID 63 (E): C 177.519 177.519 177.947 -0.428 RESID 63 (E): CA 58.672 58.672 58.694 -0.022 RESID 63 (E): CB 30.507 30.507 29.973 0.534 RESID 63 (E): H 8.356 8.356 8.577 -0.221 RESID 64 (N): N 112.751 112.751 116.445 -3.694 RESID 64 (N): HA 4.733 4.733 4.532 0.201 RESID 64 (N): C 176.498 176.498 176.216 0.282 RESID 64 (N): CA 51.889 51.889 54.547 -2.658 RESID 64 (N): CB 37.172 37.172 38.929 -1.757 RESID 64 (N): H 7.997 7.997 7.933 0.064 RESID 65 (G): N 109.265 109.265 106.833 2.432 RESID 65 (G): CA 47.403 47.403 45.601 1.802 RESID 65 (G): H 7.552 7.552 8.177 -0.625 RESID 66 (D): N 119.331 119.331 121.950 -2.619 RESID 66 (D): HA 4.532 4.532 4.479 0.053 RESID 66 (D): CA 53.190 53.190 54.247 -1.057 RESID 66 (D): CB 40.243 40.243 40.894 -0.651 RESID 66 (D): H 8.124 8.124 8.035 0.089 RESID 67 (G): N 113.348 113.348 107.708 5.640 RESID 67 (G): CA 45.604 45.604 45.043 0.561 RESID 67 (G): H 10.285 10.285 9.198 1.087 RESID 68 (E): N 117.060 117.060 118.643 -1.583 RESID 68 (E): HA 4.801 4.801 4.826 -0.025 RESID 68 (E): C 175.176 175.176 174.982 0.194 RESID 68 (E): CA 54.510 54.510 54.002 0.508 RESID 68 (E): CB 36.223 36.223 32.649 3.574 RESID 68 (E): H 7.732 7.732 8.862 -1.130 RESID 69 (V): N 125.264 125.264 120.456 4.808 RESID 69 (V): HA 5.240 5.240 4.735 0.505 RESID 69 (V): C 175.961 175.961 175.487 0.474 RESID 69 (V): CA 61.144 61.144 60.806 0.338 RESID 69 (V): CB 33.685 33.685 32.680 1.005 RESID 69 (V): H 9.392 9.392 8.835 0.557 RESID 70 (D): N 129.378 129.378 126.551 2.827 RESID 70 (D): HA 5.161 5.161 5.067 0.094 RESID 70 (D): C 175.032 175.032 176.992 -1.960 RESID 70 (D): CA 52.415 52.415 52.671 -0.256 RESID 70 (D): CB 41.839 41.839 43.688 -1.849 RESID 70 (D): H 9.112 9.112 8.417 0.695 RESID 71 (F): N 118.452 118.452 122.754 -4.302 RESID 71 (F): HA 2.913 2.913 2.818 0.095 RESID 71 (F): C 176.576 176.576 177.005 -0.429 RESID 71 (F): CA 63.434 63.434 60.243 3.191 RESID 71 (F): CB 39.231 39.231 39.059 0.172 RESID 71 (F): H 8.948 8.948 8.904 0.044 RESID 72 (Q): N 116.934 116.934 116.844 0.090 RESID 72 (Q): HA 3.688 3.688 3.832 -0.144 RESID 72 (Q): C 178.056 178.056 178.226 -0.170 RESID 72 (Q): CA 59.593 59.593 59.684 -0.090 RESID 72 (Q): CB 28.164 28.164 28.330 -0.166 RESID 72 (Q): H 8.012 8.012 8.335 -0.323 RESID 73 (E): N 120.208 120.208 120.621 -0.413 RESID 73 (E): HA 4.066 4.066 4.022 0.044 RESID 73 (E): CA 58.506 58.506 59.631 -1.125 RESID 73 (E): CB 30.117 30.117 29.461 0.656 RESID 73 (E): H 8.308 8.308 8.217 0.091 RESID 74 (Y): N 121.623 121.623 121.533 0.090 RESID 74 (Y): HA 4.089 4.089 4.185 -0.096 RESID 74 (Y): C 176.485 176.485 177.519 -1.034 RESID 74 (Y): CA 59.475 59.475 61.744 -2.269 RESID 74 (Y): CB 38.006 38.006 38.685 -0.679 RESID 74 (Y): H 8.339 8.339 8.562 -0.223 RESID 75 (V): N 120.827 120.827 119.568 1.259 RESID 75 (V): HA 2.874 2.874 3.621 -0.747 RESID 75 (V): C 176.563 176.563 177.657 -1.094 RESID 75 (V): CA 66.354 66.354 66.957 -0.603 RESID 75 (V): CB 30.651 30.651 31.969 -1.318 RESID 75 (V): H 8.088 8.088 8.383 -0.295 RESID 76 (V): N 120.216 120.216 118.480 1.736 RESID 76 (V): HA 3.415 3.415 3.720 -0.305 RESID 76 (V): C 178.645 178.645 177.679 0.966 RESID 76 (V): CA 66.858 66.858 65.707 1.151 RESID 76 (V): CB 31.300 31.300 30.511 0.789 RESID 76 (V): H 7.132 7.132 8.059 -0.927 RESID 77 (L): N 120.900 120.900 122.174 -1.274 RESID 77 (L): HA 4.028 4.028 3.951 0.077 RESID 77 (L): C 177.362 177.362 178.570 -1.208 RESID 77 (L): CA 57.675 57.675 58.209 -0.534 RESID 77 (L): CB 40.555 40.555 41.314 -0.759 RESID 77 (L): H 6.860 6.860 7.953 -1.093 RESID 78 (V): N 116.991 116.991 116.633 0.358 RESID 78 (V): HA 3.123 3.123 3.541 -0.418 RESID 78 (V): C 179.142 179.142 177.762 1.380 RESID 78 (V): CA 66.828 66.828 65.035 1.793 RESID 78 (V): CB 31.301 31.301 30.196 1.105 RESID 78 (V): H 7.519 7.519 7.907 -0.388 RESID 79 (A): N 124.679 124.679 123.322 1.357 RESID 79 (A): HA 3.687 3.687 4.045 -0.358 RESID 79 (A): C 178.213 178.213 179.006 -0.793 RESID 79 (A): CA 56.008 56.008 54.947 1.061 RESID 79 (A): CB 17.817 17.817 18.181 -0.364 RESID 79 (A): H 8.964 8.964 8.153 0.811 RESID 80 (A): N 120.376 120.376 121.506 -1.130 RESID 80 (A): HA 4.034 4.034 4.074 -0.040 RESID 80 (A): C 181.852 181.852 179.660 2.192 RESID 80 (A): CA 55.283 55.283 55.012 0.271 RESID 80 (A): CB 17.800 17.800 18.340 -0.540 RESID 80 (A): H 7.794 7.794 8.370 -0.576 RESID 81 (L): N 119.275 119.275 118.511 0.764 RESID 81 (L): HA 4.040 4.040 4.121 -0.081 RESID 81 (L): C 179.168 179.168 179.372 -0.204 RESID 81 (L): CA 57.345 57.345 57.845 -0.500 RESID 81 (L): CB 41.645 41.645 40.947 0.698 RESID 81 (L): H 8.494 8.494 8.310 0.184 RESID 82 (T): N 119.781 119.781 116.440 3.341 RESID 82 (T): HA 3.800 3.800 3.952 -0.152 RESID 82 (T): CA 68.473 68.473 67.199 1.274 RESID 82 (T): CB 67.796 67.796 68.300 -0.504 RESID 82 (T): H 8.418 8.418 7.965 0.454 RESID 83 (V): N 122.419 122.419 121.344 1.075 RESID 83 (V): HA 3.702 3.702 3.675 0.027 RESID 83 (V): C 177.781 177.781 176.866 0.915 RESID 83 (V): CA 67.311 67.311 65.798 1.513 RESID 83 (V): CB 31.675 31.675 31.403 0.272 RESID 83 (V): H 8.164 8.164 8.193 -0.029 RESID 84 (A): N 121.470 121.470 121.910 -0.440 RESID 84 (A): HA 4.148 4.148 3.895 0.253 RESID 84 (A): C 180.032 180.032 179.281 0.751 RESID 84 (A): CA 55.105 55.105 55.184 -0.079 RESID 84 (A): CB 17.798 17.798 17.860 -0.062 RESID 84 (A): H 7.877 7.877 8.364 -0.487 RESID 85 (C): N 117.473 117.473 119.075 -1.602 RESID 85 (C): HA 4.424 4.424 4.516 -0.092 RESID 85 (C): C 176.092 176.092 176.981 -0.889 RESID 85 (C): CA 57.980 57.980 63.334 -5.354 RESID 85 (C): CB 40.555 40.555 26.067 14.488 RESID 85 (C): H 8.370 8.370 8.470 -0.100 RESID 86 (N): N 119.886 119.886 118.626 1.260 RESID 86 (N): HA 4.236 4.236 4.563 -0.327 RESID 86 (N): CA 57.260 57.260 56.408 0.852 RESID 86 (N): CB 39.678 39.678 38.057 1.621 RESID 87 (N): N 117.136 117.136 119.015 -1.879 RESID 87 (N): HA 4.400 4.400 4.464 -0.064 RESID 87 (N): CA 55.032 55.032 56.091 -1.059 RESID 87 (N): CB 37.829 37.829 37.843 -0.014 RESID 87 (N): H 8.136 8.136 8.330 -0.194 RESID 88 (F): N 119.001 119.001 119.988 -0.987 RESID 88 (F): HA 4.290 4.290 4.414 -0.124 RESID 88 (F): CA 59.697 59.697 61.351 -1.654 RESID 88 (F): CB 39.206 39.206 38.895 0.311 RESID 88 (F): H 7.865 7.865 8.109 -0.244 RESID 89 (F): N 118.050 118.050 119.251 -1.201 RESID 89 (F): HA 4.210 4.210 4.196 0.014 RESID 89 (F): CA 59.500 59.500 61.096 -1.595 RESID 89 (F): CB 39.487 39.487 39.694 -0.207 RESID 89 (F): H 7.924 7.924 8.226 -0.302 RESID 90 (W): N 119.104 119.104 119.805 -0.701 RESID 90 (W): HA 4.476 4.476 4.496 -0.020 RESID 90 (W): CA 57.688 57.688 59.455 -1.767 RESID 90 (W): CB 29.494 29.494 30.560 -1.066 RESID 90 (W): H 7.848 7.848 8.330 -0.482 RESID 91 (E): N 120.457 120.457 118.442 2.015 RESID 91 (E): HA 4.129 4.129 4.565 -0.436 RESID 91 (E): CA 57.039 57.039 55.197 1.843 RESID 91 (E): CB 30.033 30.033 31.780 -1.747 RESID 91 (E): H 7.816 7.816 8.185 -0.369 RESID 92 (N): N 125.418 125.418 121.041 4.377 RESID 92 (N): HA 4.410 4.410 4.962 -0.552 RESID 92 (N): CA 54.731 54.731 52.070 2.661 RESID 92 (N): CB 41.074 41.074 40.023 1.051 RESID 92 (N): H 7.846 7.846 8.532 -0.686 N HA C CA CB H RESID 3 (E): -3.664 0.056 1.332 1.059 -0.113 0.428 RESID 4 (L): 0.445 0.036 ----- 0.081 0.402 1.207 RESID 5 (E): 0.234 -0.067 0.352 0.701 0.139 0.049 RESID 6 (T): 0.030 -0.052 ----- 0.091 -0.042 0.033 RESID 7 (A): 1.556 0.073 ----- 0.573 -0.318 -0.018 RESID 8 (M): -0.980 -0.165 -0.967 1.051 1.524 0.027 RESID 9 (E): -1.078 -0.152 -0.144 0.111 -0.206 -0.354 RESID 10 (T): 0.313 -0.017 ----- 0.109 -0.470 0.170 RESID 11 (L): -1.994 -0.131 1.935 0.871 0.253 -0.151 RESID 12 (I): -0.831 0.116 ----- -0.103 1.710 -0.837 RESID 13 (N): 2.945 -0.004 0.641 0.173 -0.254 0.517 RESID 14 (V): 2.832 -0.014 -0.167 0.091 0.138 0.756 RESID 15 (F): -3.977 -0.128 0.666 0.686 0.476 -1.396 RESID 16 (H): -3.650 1.088 ----- -1.000 -0.606 -0.709 RESID 17 (A): 1.474 0.227 -1.142 -0.745 -0.269 0.136 RESID 18 (H): -3.232 0.178 -1.835 -1.968 2.660 -1.143 RESID 19 (S): -1.533 -0.202 ----- 0.170 -0.928 0.403 RESID 20 (G): 3.476 ----- ----- -0.118 ----- 0.234 RESID 21 (K): 1.452 0.050 0.346 1.232 0.071 -0.245 RESID 22 (E): -1.913 0.350 0.282 -1.052 0.965 1.711 RESID 23 (G): ----- ----- ----- 0.910 ----- ----- RESID 25 (K): ----- -0.106 ----- 1.675 -1.944 ----- RESID 26 (Y): 7.071 0.412 -0.921 -3.710 1.287 1.017 RESID 27 (K): -3.749 0.152 0.436 0.064 2.465 -0.634 RESID 28 (L): -2.753 0.278 ----- 0.130 -2.768 0.427 RESID 29 (S): -0.550 -0.802 -1.424 -0.525 -0.130 1.622 RESID 30 (K): -2.528 -0.044 -0.862 0.461 -0.453 -0.029 RESID 31 (K): 1.355 -0.151 ----- 0.458 1.164 -0.379 RESID 32 (E): -1.032 -0.194 ----- -0.271 0.940 -0.036 RESID 33 (L): 2.059 -0.176 -1.127 -0.633 0.408 0.397 RESID 34 (K): -0.207 -0.264 ----- 1.164 0.104 -0.085 RESID 35 (E): -2.040 -0.119 -0.102 0.466 -0.863 -0.066 RESID 36 (L): 2.409 -0.365 ----- 2.462 0.211 0.160 RESID 37 (L): 0.990 -0.249 ----- 0.237 0.851 0.305 RESID 38 (Q): -1.785 -0.257 -0.479 -0.123 -0.042 0.883 RESID 39 (T): 1.061 0.065 0.145 0.463 0.628 -0.100 RESID 40 (E): -2.640 0.272 1.183 -0.528 0.676 0.366 RESID 41 (L): 0.106 0.340 ----- -1.331 0.607 -0.572 RESID 42 (S): -1.308 -0.371 0.002 1.482 -1.048 -0.677 RESID 43 (G): 0.600 ----- ----- -0.901 ----- 0.050 RESID 44 (F): 3.170 0.128 -0.480 -1.224 0.970 -0.120 RESID 45 (L): 1.059 -0.256 ----- -0.453 0.551 0.423 RESID 46 (D): -0.218 0.035 ----- -0.861 -0.047 -0.219 RESID 47 (A): 0.858 0.068 ----- -0.955 -0.227 0.143 RESID 48 (Q): -1.609 -0.324 0.094 0.749 -0.240 0.086 RESID 49 (K): ----- 0.095 ----- -1.167 -0.399 ----- RESID 50 (D): -0.746 -0.099 ----- -0.274 0.605 -0.012 RESID 51 (V): 0.428 0.095 ----- -1.163 0.169 -0.222 RESID 52 (D): -0.327 0.316 -1.620 -3.480 0.931 -0.387 RESID 53 (A): 0.733 -0.080 0.248 0.195 0.773 0.369 RESID 54 (V): -1.853 -0.206 -0.193 0.015 -0.886 0.531 RESID 55 (D): 0.751 -0.217 ----- 0.263 0.370 -0.219 RESID 56 (K): -0.265 -0.105 -0.676 -0.023 -0.297 -0.296 RESID 57 (V): 0.558 0.050 -0.666 -0.578 -0.903 -0.285 RESID 58 (M): 0.036 -0.292 -0.602 0.021 0.083 0.081 RESID 59 (K): -2.329 0.010 0.540 -0.885 0.123 -0.590 RESID 60 (E): -0.615 -0.054 -0.311 -0.197 -0.077 0.083 RESID 61 (L): -0.620 0.215 0.977 -1.171 1.609 0.827 RESID 62 (D): -1.500 -0.166 ----- -0.563 -0.847 0.014 RESID 63 (E): 3.361 -0.024 -0.428 -0.022 0.534 -0.221 RESID 64 (N): -3.694 0.201 0.282 -2.658 -1.757 0.064 RESID 65 (G): 2.432 ----- ----- 1.802 ----- -0.625 RESID 66 (D): -2.619 0.053 ----- -1.057 -0.651 0.089 RESID 67 (G): 5.640 ----- ----- 0.561 ----- 1.087 RESID 68 (E): -1.583 -0.025 0.194 0.508 3.574 -1.130 RESID 69 (V): 4.808 0.505 0.474 0.338 1.005 0.557 RESID 70 (D): 2.827 0.094 -1.960 -0.256 -1.849 0.695 RESID 71 (F): -4.302 0.095 -0.429 3.191 0.172 0.044 RESID 72 (Q): 0.090 -0.144 -0.170 -0.090 -0.166 -0.323 RESID 73 (E): -0.413 0.044 ----- -1.125 0.656 0.091 RESID 74 (Y): 0.090 -0.096 -1.034 -2.269 -0.679 -0.223 RESID 75 (V): 1.259 -0.747 -1.094 -0.603 -1.318 -0.295 RESID 76 (V): 1.736 -0.305 0.966 1.151 0.789 -0.927 RESID 77 (L): -1.274 0.077 -1.208 -0.534 -0.759 -1.093 RESID 78 (V): 0.358 -0.418 1.380 1.793 1.105 -0.388 RESID 79 (A): 1.357 -0.358 -0.793 1.061 -0.364 0.811 RESID 80 (A): -1.130 -0.040 2.192 0.271 -0.540 -0.576 RESID 81 (L): 0.764 -0.081 -0.204 -0.500 0.698 0.184 RESID 82 (T): 3.341 -0.152 ----- 1.274 -0.504 0.454 RESID 83 (V): 1.075 0.027 0.915 1.513 0.272 -0.029 RESID 84 (A): -0.440 0.253 0.751 -0.079 -0.062 -0.487 RESID 85 (C): -1.602 -0.092 -0.889 -5.354 14.488 -0.100 RESID 86 (N): 1.260 -0.327 ----- 0.852 1.621 ----- RESID 87 (N): -1.879 -0.064 ----- -1.059 -0.014 -0.194 RESID 88 (F): -0.987 -0.124 ----- -1.654 0.311 -0.244 RESID 89 (F): -1.201 0.014 ----- -1.595 -0.207 -0.302 RESID 90 (W): -0.701 -0.020 ----- -1.767 -1.066 -0.482 RESID 91 (E): 2.015 -0.436 ----- 1.843 -1.747 -0.369 RESID 92 (N): 4.377 -0.552 ----- 2.661 1.051 -0.686 DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 86 Average Difference: -0.017 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 95 Average Difference: 0.008 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 51 Average Difference: 0.110 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 90 Average Difference: 0.097 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.863 ppm Count: 85 Average Difference: -0.280 +/- 1.853 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 85 Average Difference: 0.011 +/- 0.573 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.818 -0.061 RESID 2 (S): CA 57.482 57.482 56.933 0.549 RESID 2 (S): CB 64.893 64.893 64.569 0.324 RESID 3 (E): N 123.948 123.948 127.773 -3.825 RESID 3 (E): HA 4.125 4.125 4.090 0.035 RESID 3 (E): C 179.443 179.443 178.146 1.297 RESID 3 (E): CA 60.300 60.300 59.051 1.248 RESID 3 (E): CB 29.572 29.572 29.726 -0.154 RESID 3 (E): H 9.442 9.442 9.041 0.401 RESID 4 (L): N 120.236 120.236 120.636 -0.400 RESID 4 (L): HA 4.075 4.075 4.019 0.056 RESID 4 (L): CA 58.091 58.091 58.572 -0.481 RESID 4 (L): CB 42.502 42.502 41.926 0.576 RESID 4 (L): H 8.907 8.907 7.739 1.168 RESID 5 (E): N 119.034 119.034 118.564 0.470 RESID 5 (E): HA 3.968 3.968 3.970 -0.002 RESID 5 (E): C 179.234 179.234 178.896 0.338 RESID 5 (E): CA 60.140 60.140 59.895 0.244 RESID 5 (E): CB 29.416 29.416 29.416 0.000 RESID 5 (E): H 8.296 8.296 8.583 -0.287 RESID 6 (T): N 116.586 116.586 116.582 0.004 RESID 6 (T): HA 4.008 4.008 4.037 -0.029 RESID 6 (T): CA 66.397 66.397 66.719 -0.322 RESID 6 (T): CB 68.595 68.595 68.504 0.091 RESID 6 (T): H 8.282 8.282 7.968 0.314 RESID 7 (A): N 126.275 126.275 124.788 1.487 RESID 7 (A): HA 4.183 4.183 4.111 0.072 RESID 7 (A): CA 55.613 55.613 55.105 0.508 RESID 7 (A): CB 17.940 17.940 18.154 -0.214 RESID 7 (A): H 8.141 8.141 8.154 -0.013 RESID 8 (M): N 117.071 117.071 118.120 -1.049 RESID 8 (M): HA 3.834 3.834 4.001 -0.167 RESID 8 (M): C 177.846 177.846 178.861 -1.015 RESID 8 (M): CA 60.757 60.757 59.701 1.056 RESID 8 (M): CB 34.012 34.012 32.533 1.479 RESID 8 (M): H 8.269 8.269 8.256 0.013 RESID 9 (E): N 117.667 117.667 118.766 -1.099 RESID 9 (E): HA 3.928 3.928 4.058 -0.130 RESID 9 (E): C 178.933 178.933 179.206 -0.273 RESID 9 (E): CA 59.863 59.863 59.829 0.034 RESID 9 (E): CB 29.261 29.261 29.482 -0.221 RESID 9 (E): H 8.105 8.105 8.723 -0.618 RESID 10 (T): N 118.326 118.326 117.683 0.643 RESID 10 (T): HA 4.075 4.075 4.104 -0.029 RESID 10 (T): CA 67.311 67.311 66.840 0.471 RESID 10 (T): CB 67.934 67.934 68.502 -0.568 RESID 10 (T): H 8.407 8.407 8.205 0.202 RESID 11 (L): N 119.765 119.765 121.863 -2.098 RESID 11 (L): HA 3.928 3.928 4.110 -0.182 RESID 11 (L): C 180.896 180.896 179.255 1.641 RESID 11 (L): CA 59.281 59.281 58.385 0.896 RESID 11 (L): CB 41.600 41.600 41.338 0.262 RESID 11 (L): H 8.131 8.131 8.332 -0.201 RESID 12 (I): N 119.540 119.540 120.396 -0.856 RESID 12 (I): HA 3.955 3.955 3.845 0.110 RESID 12 (I): CA 65.732 65.732 65.837 -0.105 RESID 12 (I): CB 39.386 39.386 37.672 1.714 RESID 12 (I): H 7.715 7.715 8.477 -0.762 RESID 13 (N): N 121.587 121.587 118.276 3.311 RESID 13 (N): HA 4.531 4.531 4.529 0.002 RESID 13 (N): C 178.867 178.867 178.219 0.648 RESID 13 (N): CA 56.429 56.429 56.216 0.213 RESID 13 (N): CB 38.062 38.062 38.264 -0.202 RESID 13 (N): H 9.040 9.040 8.417 0.623 RESID 14 (V): N 120.603 120.603 117.531 3.072 RESID 14 (V): HA 3.807 3.807 3.817 -0.010 RESID 14 (V): C 177.113 177.113 177.308 -0.195 RESID 14 (V): CA 66.508 66.508 66.236 0.272 RESID 14 (V): CB 31.597 31.597 31.597 -0.000 RESID 14 (V): H 8.954 8.954 8.243 0.711 RESID 15 (F): N 117.585 117.585 122.377 -4.792 RESID 15 (F): HA 3.459 3.459 3.571 -0.112 RESID 15 (F): C 177.257 177.257 176.732 0.525 RESID 15 (F): CA 62.576 62.576 61.730 0.846 RESID 15 (F): CB 39.052 39.052 38.502 0.549 RESID 15 (F): H 6.956 6.956 8.468 -1.512 RESID 16 (H): N 115.204 115.204 118.844 -3.640 RESID 16 (H): HA 4.839 4.839 3.749 1.090 RESID 16 (H): CA 58.478 58.478 59.398 -0.920 RESID 16 (H): CB 28.920 28.920 29.542 -0.622 RESID 16 (H): H 7.736 7.736 8.471 -0.735 RESID 17 (A): N 123.201 123.201 121.859 1.342 RESID 17 (A): HA 4.036 4.036 3.813 0.223 RESID 17 (A): C 178.867 178.867 179.984 -1.117 RESID 17 (A): CA 54.145 54.145 54.898 -0.753 RESID 17 (A): CB 17.661 17.661 17.935 -0.274 RESID 17 (A): H 8.066 8.066 7.944 0.122 RESID 18 (H): N 113.974 113.974 117.079 -3.105 RESID 18 (H): HA 4.372 4.372 4.210 0.162 RESID 18 (H): C 175.568 175.568 177.360 -1.792 RESID 18 (H): CA 57.413 57.413 59.398 -1.986 RESID 18 (H): CB 32.753 32.753 30.118 2.635 RESID 18 (H): H 7.047 7.047 8.222 -1.175 RESID 19 (S): N 113.745 113.745 115.191 -1.446 RESID 19 (S): HA 3.658 3.658 3.901 -0.243 RESID 19 (S): CA 61.247 61.247 61.757 -0.509 RESID 19 (S): CB 61.323 61.323 62.201 -0.878 RESID 19 (S): H 8.470 8.470 8.122 0.348 RESID 20 (G): N 111.711 111.711 108.497 3.214 RESID 20 (G): CA 45.382 45.382 45.611 -0.229 RESID 20 (G): H 7.739 7.739 7.517 0.222 RESID 21 (K): N 122.328 122.328 120.628 1.700 RESID 21 (K): HA 3.914 3.914 3.867 0.047 RESID 21 (K): C 177.192 177.192 176.989 0.203 RESID 21 (K): CA 59.337 59.337 58.004 1.333 RESID 21 (K): CB 32.688 32.688 32.642 0.046 RESID 21 (K): H 7.200 7.200 7.451 -0.251 RESID 22 (E): N 115.975 115.975 117.813 -1.838 RESID 22 (E): HA 4.657 4.657 4.314 0.343 RESID 22 (E): C 175.882 175.882 175.888 -0.006 RESID 22 (E): CA 54.104 54.104 55.288 -1.184 RESID 22 (E): CB 33.003 33.003 31.755 1.248 RESID 22 (E): H 9.369 9.369 7.594 1.775 RESID 23 (G): CA 45.836 45.836 45.268 0.568 RESID 25 (K): HA 4.276 4.276 4.357 -0.081 RESID 25 (K): CA 57.980 57.980 56.205 1.775 RESID 25 (K): CB 31.208 31.208 33.153 -1.945 RESID 26 (Y): N 119.825 119.825 112.856 6.969 RESID 26 (Y): HA 4.705 4.705 4.229 0.476 RESID 26 (Y): C 173.696 173.696 174.565 -0.869 RESID 26 (Y): CA 56.180 56.180 59.716 -3.536 RESID 26 (Y): CB 38.049 38.049 36.602 1.447 RESID 26 (Y): H 9.414 9.414 8.360 1.054 RESID 27 (K): N 114.922 114.922 118.336 -3.414 RESID 27 (K): HA 5.120 5.120 4.855 0.265 RESID 27 (K): C 174.678 174.678 173.980 0.698 RESID 27 (K): CA 54.990 54.990 54.946 0.044 RESID 27 (K): CB 38.841 38.841 36.505 2.336 RESID 27 (K): H 7.107 7.107 7.717 -0.610 RESID 28 (L): N 125.976 125.976 126.388 -0.412 RESID 28 (L): HA 5.184 5.184 4.923 0.261 RESID 28 (L): CA 52.775 52.775 53.115 -0.340 RESID 28 (L): CB 43.037 43.037 45.961 -2.924 RESID 28 (L): H 9.757 9.757 9.092 0.665 RESID 29 (S): N 121.025 121.025 119.447 1.578 RESID 29 (S): HA 4.558 4.558 4.992 -0.434 RESID 29 (S): C 174.338 174.338 175.077 -0.739 RESID 29 (S): CA 56.208 56.208 55.808 0.400 RESID 29 (S): CB 65.480 65.480 64.745 0.735 RESID 29 (S): H 9.908 9.908 8.156 1.752 RESID 30 (K): N 120.385 120.385 126.309 -5.924 RESID 30 (K): HA 3.847 3.847 3.933 -0.086 RESID 30 (K): C 177.859 177.859 178.445 -0.586 RESID 30 (K): CA 61.302 61.302 60.616 0.686 RESID 30 (K): CB 32.011 32.011 32.452 -0.441 RESID 30 (K): H 8.845 8.845 9.170 -0.325 RESID 31 (K): N 118.358 118.358 118.089 0.269 RESID 31 (K): HA 3.901 3.901 4.008 -0.107 RESID 31 (K): CA 59.613 59.613 59.383 0.230 RESID 31 (K): CB 32.999 32.999 31.661 1.338 RESID 31 (K): H 7.924 7.924 7.628 0.296 RESID 32 (E): N 119.355 119.355 120.601 -1.246 RESID 32 (E): HA 3.901 3.901 4.093 -0.192 RESID 32 (E): CA 58.838 58.838 59.010 -0.172 RESID 32 (E): CB 30.663 30.663 29.425 1.238 RESID 32 (E): H 7.502 7.502 8.034 -0.532 RESID 33 (L): N 119.533 119.533 117.531 2.002 RESID 33 (L): HA 3.908 3.908 4.097 -0.189 RESID 33 (L): C 177.571 177.571 178.681 -1.110 RESID 33 (L): CA 57.775 57.775 58.355 -0.580 RESID 33 (L): CB 41.489 41.489 41.086 0.403 RESID 33 (L): H 9.076 9.076 8.762 0.314 RESID 34 (K): N 119.251 119.251 119.574 -0.323 RESID 34 (K): HA 3.646 3.646 3.905 -0.259 RESID 34 (K): CA 60.583 60.583 59.438 1.145 RESID 34 (K): CB 32.065 32.065 31.955 0.110 RESID 34 (K): H 8.262 8.262 8.378 -0.116 RESID 35 (E): N 117.642 117.642 119.588 -1.946 RESID 35 (E): HA 3.995 3.995 4.110 -0.115 RESID 35 (E): C 178.776 178.776 178.817 -0.041 RESID 35 (E): CA 59.586 59.586 59.107 0.479 RESID 35 (E): CB 28.949 28.949 29.801 -0.852 RESID 35 (E): H 7.742 7.742 7.820 -0.078 RESID 36 (L): N 124.753 124.753 122.400 2.353 RESID 36 (L): HA 2.696 2.696 2.844 -0.148 RESID 36 (L): CA 59.697 59.697 57.182 2.515 RESID 36 (L): CB 41.968 41.968 41.781 0.187 RESID 36 (L): H 8.304 8.304 8.153 0.151 RESID 37 (L): N 119.058 119.058 118.055 1.003 RESID 37 (L): HA 3.727 3.727 3.980 -0.253 RESID 37 (L): CA 58.312 58.312 58.086 0.226 RESID 37 (L): CB 41.800 41.800 40.840 0.960 RESID 37 (L): H 8.684 8.684 8.575 0.109 RESID 38 (Q): N 114.728 114.728 116.598 -1.870 RESID 38 (Q): HA 3.941 3.941 4.260 -0.319 RESID 38 (Q): C 177.584 177.584 178.230 -0.646 RESID 38 (Q): CA 58.478 58.478 58.580 -0.102 RESID 38 (Q): CB 29.027 29.027 28.906 0.121 RESID 38 (Q): H 8.510 8.510 7.670 0.840 RESID 39 (T): N 110.419 110.419 110.086 0.333 RESID 39 (T): HA 4.238 4.238 4.196 0.043 RESID 39 (T): C 176.341 176.341 175.844 0.497 RESID 39 (T): CA 64.874 64.874 64.874 0.001 RESID 39 (T): CB 69.919 69.919 69.452 0.467 RESID 39 (T): H 7.863 7.863 7.975 -0.112 RESID 40 (E): N 117.514 117.514 120.858 -3.344 RESID 40 (E): HA 4.753 4.753 4.443 0.310 RESID 40 (E): C 177.807 177.807 176.841 0.966 RESID 40 (E): CA 56.482 56.482 57.379 -0.897 RESID 40 (E): CB 31.789 31.789 30.956 0.833 RESID 40 (E): H 8.468 8.468 8.163 0.305 RESID 41 (L): N 121.141 121.141 120.636 0.505 RESID 41 (L): HA 5.013 5.013 4.753 0.260 RESID 41 (L): CA 52.830 52.830 53.915 -1.085 RESID 41 (L): CB 43.623 43.623 43.263 0.360 RESID 41 (L): H 7.682 7.682 8.326 -0.644 RESID 42 (S): N 116.557 116.557 118.091 -1.534 RESID 42 (S): HA 4.055 4.055 4.497 -0.442 RESID 42 (S): C 176.537 176.537 176.601 -0.064 RESID 42 (S): CA 61.552 61.552 59.200 2.353 RESID 42 (S): CB 62.783 62.783 64.115 -1.332 RESID 42 (S): H 8.186 8.186 8.784 -0.598 RESID 43 (G): N 111.517 111.517 110.825 0.692 RESID 43 (G): CA 46.047 46.047 46.808 -0.761 RESID 43 (G): H 8.880 8.880 8.796 0.084 RESID 44 (F): N 122.405 122.405 119.291 3.114 RESID 44 (F): HA 4.357 4.357 4.205 0.152 RESID 44 (F): C 176.851 176.851 177.330 -0.479 RESID 44 (F): CA 59.835 59.835 61.137 -1.302 RESID 44 (F): CB 39.620 39.620 38.587 1.034 RESID 44 (F): H 7.972 7.972 8.034 -0.062 RESID 45 (L): N 119.444 119.444 118.297 1.147 RESID 45 (L): HA 3.929 3.929 4.184 -0.255 RESID 45 (L): CA 56.263 56.263 56.730 -0.467 RESID 45 (L): CB 41.957 41.957 41.393 0.564 RESID 45 (L): H 8.148 8.148 7.739 0.409 RESID 46 (D): N 120.023 120.023 120.340 -0.317 RESID 46 (D): HA 4.376 4.376 4.339 0.037 RESID 46 (D): CA 55.682 55.682 56.550 -0.868 RESID 46 (D): CB 40.788 40.788 40.849 -0.061 RESID 46 (D): H 8.307 8.307 8.556 -0.249 RESID 47 (A): N 121.156 121.156 120.308 0.848 RESID 47 (A): HA 4.156 4.156 4.082 0.074 RESID 47 (A): CA 52.913 52.913 53.879 -0.966 RESID 47 (A): CB 18.654 18.654 18.886 -0.232 RESID 47 (A): H 7.606 7.606 7.465 0.141 RESID 48 (Q): N 116.408 116.408 118.017 -1.609 RESID 48 (Q): HA 4.136 4.136 4.462 -0.326 RESID 48 (Q): C 175.882 175.882 175.788 0.094 RESID 48 (Q): CA 55.362 55.362 54.624 0.738 RESID 48 (Q): CB 28.482 28.482 28.745 -0.263 RESID 48 (Q): H 7.665 7.665 7.568 0.097 RESID 49 (K): HA 4.129 4.129 4.032 0.097 RESID 49 (K): CA 56.706 56.706 57.892 -1.187 RESID 49 (K): CB 32.298 32.298 32.700 -0.402 RESID 50 (D): N 118.824 118.824 119.026 -0.202 RESID 50 (D): HA 4.548 4.548 4.663 -0.115 RESID 50 (D): CA 53.965 53.965 54.417 -0.452 RESID 50 (D): CB 42.035 42.035 41.485 0.550 RESID 50 (D): H 7.982 7.982 7.977 0.005 RESID 51 (V): N 121.055 121.055 119.982 1.073 RESID 51 (V): HA 3.951 3.951 3.837 0.114 RESID 51 (V): CA 63.656 63.656 64.982 -1.326 RESID 51 (V): CB 32.000 32.000 32.251 -0.251 RESID 51 (V): H 8.231 8.231 8.316 -0.085 RESID 52 (D): N 121.189 121.189 120.140 1.049 RESID 52 (D): HA 4.759 4.759 4.419 0.340 RESID 52 (D): C 176.367 176.367 177.586 -1.219 RESID 52 (D): CA 53.716 53.716 56.667 -2.951 RESID 52 (D): CB 40.399 40.399 40.201 0.198 RESID 52 (D): H 8.410 8.410 8.784 -0.374 RESID 53 (A): N 123.582 123.582 122.130 1.452 RESID 53 (A): HA 3.932 3.932 4.004 -0.072 RESID 53 (A): C 179.208 179.208 179.133 0.075 RESID 53 (A): CA 55.267 55.267 55.042 0.224 RESID 53 (A): CB 19.157 19.157 18.394 0.763 RESID 53 (A): H 7.755 7.755 7.321 0.434 RESID 54 (V): N 116.235 116.235 118.508 -2.273 RESID 54 (V): HA 3.455 3.455 3.669 -0.214 RESID 54 (V): C 176.432 176.432 176.948 -0.516 RESID 54 (V): CA 66.244 66.244 66.808 -0.564 RESID 54 (V): CB 30.764 30.764 31.915 -1.151 RESID 54 (V): H 8.300 8.300 7.815 0.485 RESID 55 (D): N 120.594 120.594 119.452 1.142 RESID 55 (D): HA 4.155 4.155 4.341 -0.186 RESID 55 (D): CA 57.584 57.584 57.404 0.180 RESID 55 (D): CB 40.830 40.830 40.497 0.333 RESID 55 (D): H 7.684 7.684 7.796 -0.112 RESID 56 (K): N 119.178 119.178 119.318 -0.140 RESID 56 (K): HA 3.928 3.928 4.018 -0.090 RESID 56 (K): C 178.697 178.697 179.363 -0.666 RESID 56 (K): CA 59.503 59.503 59.484 0.019 RESID 56 (K): CB 32.290 32.290 32.537 -0.247 RESID 56 (K): H 7.638 7.638 7.957 -0.319 RESID 57 (V): N 119.870 119.870 118.940 0.930 RESID 57 (V): HA 3.724 3.724 3.770 -0.046 RESID 57 (V): C 177.558 177.558 178.109 -0.551 RESID 57 (V): CA 65.926 65.926 66.370 -0.444 RESID 57 (V): CB 31.147 31.147 31.788 -0.641 RESID 57 (V): H 7.928 7.928 8.220 -0.292 RESID 58 (M): N 118.736 118.736 118.277 0.459 RESID 58 (M): HA 3.928 3.928 4.171 -0.243 RESID 58 (M): C 177.021 177.021 177.906 -0.885 RESID 58 (M): CA 58.534 58.534 58.830 -0.296 RESID 58 (M): CB 32.065 32.065 32.106 -0.042 RESID 58 (M): H 8.443 8.443 8.379 0.064 RESID 59 (K): N 116.214 116.214 118.459 -2.245 RESID 59 (K): HA 3.968 3.968 4.003 -0.035 RESID 59 (K): C 178.893 178.893 178.561 0.332 RESID 59 (K): CA 58.866 58.866 58.957 -0.091 RESID 59 (K): CB 32.065 32.065 31.680 0.385 RESID 59 (K): H 7.629 7.629 8.112 -0.483 RESID 60 (E): N 117.288 117.288 116.857 0.431 RESID 60 (E): HA 4.035 4.035 4.158 -0.123 RESID 60 (E): C 178.173 178.173 178.372 -0.199 RESID 60 (E): CA 58.229 58.229 58.383 -0.154 RESID 60 (E): CB 29.806 29.806 29.460 0.345 RESID 60 (E): H 7.599 7.599 7.565 0.034 RESID 61 (L): N 116.163 116.163 118.829 -2.666 RESID 61 (L): HA 4.370 4.370 4.176 0.194 RESID 61 (L): C 178.893 178.893 177.730 1.163 RESID 61 (L): CA 55.239 55.239 56.228 -0.990 RESID 61 (L): CB 43.941 43.941 42.198 1.743 RESID 61 (L): H 8.060 8.060 7.186 0.874 RESID 62 (D): N 116.934 116.934 117.947 -1.013 RESID 62 (D): HA 4.666 4.666 4.962 -0.296 RESID 62 (D): CA 53.245 53.245 53.625 -0.380 RESID 62 (D): CB 39.009 39.009 40.302 -1.293 RESID 62 (D): H 8.012 8.012 7.924 0.088 RESID 63 (E): N 129.388 129.388 127.157 2.231 RESID 63 (E): HA 4.022 4.022 4.026 -0.004 RESID 63 (E): C 177.519 177.519 177.978 -0.459 RESID 63 (E): CA 58.672 58.672 58.857 -0.185 RESID 63 (E): CB 30.507 30.507 29.956 0.551 RESID 63 (E): H 8.356 8.356 8.496 -0.140 RESID 64 (N): N 112.751 112.751 116.590 -3.839 RESID 64 (N): HA 4.733 4.733 4.542 0.191 RESID 64 (N): C 176.498 176.498 175.940 0.558 RESID 64 (N): CA 51.889 51.889 54.370 -2.481 RESID 64 (N): CB 37.172 37.172 38.914 -1.742 RESID 64 (N): H 7.997 7.997 7.996 0.001 RESID 65 (G): N 109.265 109.265 107.025 2.240 RESID 65 (G): CA 47.403 47.403 45.471 1.932 RESID 65 (G): H 7.552 7.552 8.122 -0.570 RESID 66 (D): N 119.331 119.331 121.072 -1.741 RESID 66 (D): HA 4.532 4.532 4.624 -0.092 RESID 66 (D): CA 53.190 53.190 52.443 0.747 RESID 66 (D): CB 40.243 40.243 40.461 -0.218 RESID 66 (D): H 8.124 8.124 7.896 0.228 RESID 67 (G): N 113.348 113.348 108.611 4.737 RESID 67 (G): CA 45.604 45.604 46.240 -0.636 RESID 67 (G): H 10.285 10.285 9.113 1.172 RESID 68 (E): N 117.060 117.060 119.668 -2.608 RESID 68 (E): HA 4.801 4.801 4.839 -0.038 RESID 68 (E): C 175.176 175.176 175.235 -0.059 RESID 68 (E): CA 54.510 54.510 54.450 0.060 RESID 68 (E): CB 36.223 36.223 32.432 3.791 RESID 68 (E): H 7.732 7.732 8.685 -0.953 RESID 69 (V): N 125.264 125.264 125.424 -0.160 RESID 69 (V): HA 5.240 5.240 4.810 0.430 RESID 69 (V): C 175.961 175.961 175.276 0.685 RESID 69 (V): CA 61.144 61.144 60.094 1.050 RESID 69 (V): CB 33.685 33.685 33.097 0.588 RESID 69 (V): H 9.392 9.392 8.907 0.485 RESID 70 (D): N 129.378 129.378 125.691 3.687 RESID 70 (D): HA 5.161 5.161 4.968 0.193 RESID 70 (D): C 175.032 175.032 176.587 -1.555 RESID 70 (D): CA 52.415 52.415 52.578 -0.163 RESID 70 (D): CB 41.839 41.839 42.543 -0.704 RESID 70 (D): H 9.112 9.112 8.688 0.424 RESID 71 (F): N 118.452 118.452 120.945 -2.493 RESID 71 (F): HA 2.913 2.913 2.859 0.054 RESID 71 (F): C 176.576 176.576 176.781 -0.205 RESID 71 (F): CA 63.434 63.434 60.547 2.887 RESID 71 (F): CB 39.231 39.231 39.109 0.122 RESID 71 (F): H 8.948 8.948 8.957 -0.009 RESID 72 (Q): N 116.934 116.934 118.432 -1.498 RESID 72 (Q): HA 3.688 3.688 3.826 -0.138 RESID 72 (Q): C 178.056 178.056 178.332 -0.276 RESID 72 (Q): CA 59.593 59.593 59.421 0.172 RESID 72 (Q): CB 28.164 28.164 28.136 0.028 RESID 72 (Q): H 8.012 8.012 8.399 -0.387 RESID 73 (E): N 120.208 120.208 120.577 -0.369 RESID 73 (E): HA 4.066 4.066 4.022 0.044 RESID 73 (E): CA 58.506 58.506 59.661 -1.155 RESID 73 (E): CB 30.117 30.117 29.787 0.330 RESID 73 (E): H 8.308 8.308 9.690 -1.382 RESID 74 (Y): N 121.623 121.623 121.504 0.119 RESID 74 (Y): HA 4.089 4.089 4.201 -0.112 RESID 74 (Y): C 176.485 176.485 177.510 -1.025 RESID 74 (Y): CA 59.475 59.475 61.719 -2.244 RESID 74 (Y): CB 38.006 38.006 38.715 -0.709 RESID 74 (Y): H 8.339 8.339 8.475 -0.136 RESID 75 (V): N 120.827 120.827 119.432 1.395 RESID 75 (V): HA 2.874 2.874 3.572 -0.698 RESID 75 (V): C 176.563 176.563 177.600 -1.037 RESID 75 (V): CA 66.354 66.354 67.080 -0.726 RESID 75 (V): CB 30.651 30.651 31.958 -1.307 RESID 75 (V): H 8.088 8.088 8.358 -0.270 RESID 76 (V): N 120.216 120.216 118.202 2.014 RESID 76 (V): HA 3.415 3.415 3.674 -0.259 RESID 76 (V): C 178.645 178.645 177.285 1.360 RESID 76 (V): CA 66.858 66.858 66.272 0.586 RESID 76 (V): CB 31.300 31.300 31.212 0.088 RESID 76 (V): H 7.132 7.132 7.981 -0.849 RESID 77 (L): N 120.900 120.900 121.924 -1.024 RESID 77 (L): HA 4.028 4.028 3.921 0.107 RESID 77 (L): C 177.362 177.362 178.164 -0.802 RESID 77 (L): CA 57.675 57.675 58.373 -0.699 RESID 77 (L): CB 40.555 40.555 41.511 -0.956 RESID 77 (L): H 6.860 6.860 7.813 -0.953 RESID 78 (V): N 116.991 116.991 116.641 0.350 RESID 78 (V): HA 3.123 3.123 3.533 -0.410 RESID 78 (V): C 179.142 179.142 177.536 1.606 RESID 78 (V): CA 66.828 66.828 65.059 1.769 RESID 78 (V): CB 31.301 31.301 30.086 1.215 RESID 78 (V): H 7.519 7.519 7.926 -0.407 RESID 79 (A): N 124.679 124.679 123.388 1.291 RESID 79 (A): HA 3.687 3.687 4.030 -0.343 RESID 79 (A): C 178.213 178.213 179.081 -0.868 RESID 79 (A): CA 56.008 56.008 55.014 0.994 RESID 79 (A): CB 17.817 17.817 18.088 -0.271 RESID 79 (A): H 8.964 8.964 8.164 0.800 RESID 80 (A): N 120.376 120.376 121.491 -1.115 RESID 80 (A): HA 4.034 4.034 4.069 -0.035 RESID 80 (A): C 181.852 181.852 179.650 2.202 RESID 80 (A): CA 55.283 55.283 55.005 0.278 RESID 80 (A): CB 17.800 17.800 18.341 -0.541 RESID 80 (A): H 7.794 7.794 8.412 -0.618 RESID 81 (L): N 119.275 119.275 118.639 0.636 RESID 81 (L): HA 4.040 4.040 4.089 -0.049 RESID 81 (L): C 179.168 179.168 179.358 -0.190 RESID 81 (L): CA 57.345 57.345 57.897 -0.551 RESID 81 (L): CB 41.645 41.645 40.943 0.702 RESID 81 (L): H 8.494 8.494 8.317 0.177 RESID 82 (T): N 119.781 119.781 116.399 3.382 RESID 82 (T): HA 3.800 3.800 3.968 -0.168 RESID 82 (T): CA 68.473 68.473 66.578 1.895 RESID 82 (T): CB 67.796 67.796 68.216 -0.420 RESID 82 (T): H 8.418 8.418 8.008 0.410 RESID 83 (V): N 122.419 122.419 121.687 0.732 RESID 83 (V): HA 3.702 3.702 3.728 -0.026 RESID 83 (V): C 177.781 177.781 176.845 0.936 RESID 83 (V): CA 67.311 67.311 65.034 2.277 RESID 83 (V): CB 31.675 31.675 30.913 0.762 RESID 83 (V): H 8.164 8.164 8.164 0.000 RESID 84 (A): N 121.470 121.470 122.329 -0.859 RESID 84 (A): HA 4.148 4.148 3.957 0.191 RESID 84 (A): C 180.032 180.032 179.469 0.563 RESID 84 (A): CA 55.105 55.105 55.281 -0.175 RESID 84 (A): CB 17.798 17.798 17.980 -0.182 RESID 84 (A): H 7.877 7.877 8.386 -0.509 RESID 85 (C): N 117.473 117.473 119.425 -1.952 RESID 85 (C): HA 4.424 4.424 4.504 -0.080 RESID 85 (C): C 176.092 176.092 176.887 -0.795 RESID 85 (C): CA 57.980 57.980 63.062 -5.082 RESID 85 (C): CB 40.555 40.555 26.185 14.370 RESID 85 (C): H 8.370 8.370 8.436 -0.066 RESID 86 (N): N 119.886 119.886 118.714 1.172 RESID 86 (N): HA 4.236 4.236 4.472 -0.236 RESID 86 (N): CA 57.260 57.260 57.008 0.252 RESID 86 (N): CB 39.678 39.678 38.435 1.243 RESID 87 (N): N 117.136 117.136 118.901 -1.765 RESID 87 (N): HA 4.400 4.400 4.485 -0.085 RESID 87 (N): CA 55.032 55.032 56.053 -1.021 RESID 87 (N): CB 37.829 37.829 37.825 0.004 RESID 87 (N): H 8.136 8.136 8.301 -0.165 RESID 88 (F): N 119.001 119.001 119.100 -0.099 RESID 88 (F): HA 4.290 4.290 4.527 -0.237 RESID 88 (F): CA 59.697 59.697 61.179 -1.482 RESID 88 (F): CB 39.206 39.206 38.796 0.410 RESID 88 (F): H 7.865 7.865 8.133 -0.268 RESID 89 (F): N 118.050 118.050 120.141 -2.091 RESID 89 (F): HA 4.210 4.210 4.204 0.006 RESID 89 (F): CA 59.500 59.500 61.617 -2.117 RESID 89 (F): CB 39.487 39.487 39.383 0.104 RESID 89 (F): H 7.924 7.924 8.458 -0.534 RESID 90 (W): N 119.104 119.104 119.862 -0.758 RESID 90 (W): HA 4.476 4.476 4.454 0.022 RESID 90 (W): CA 57.688 57.688 59.932 -2.244 RESID 90 (W): CB 29.494 29.494 30.480 -0.986 RESID 90 (W): H 7.848 7.848 8.558 -0.710 RESID 91 (E): N 120.457 120.457 119.466 0.991 RESID 91 (E): HA 4.129 4.129 4.567 -0.438 RESID 91 (E): CA 57.039 57.039 55.700 1.339 RESID 91 (E): CB 30.033 30.033 31.098 -1.065 RESID 91 (E): H 7.816 7.816 8.215 -0.399 RESID 92 (N): N 125.418 125.418 117.143 8.275 RESID 92 (N): HA 4.410 4.410 4.469 -0.059 RESID 92 (N): CA 54.731 54.731 54.456 0.275 RESID 92 (N): CB 41.074 41.074 37.582 3.492 RESID 92 (N): H 7.846 7.846 8.821 -0.975 N HA C CA CB H RESID 3 (E): -3.825 0.035 1.297 1.248 -0.154 0.401 RESID 4 (L): -0.400 0.056 ----- -0.481 0.576 1.168 RESID 5 (E): 0.470 -0.002 0.338 0.244 0.000 -0.287 RESID 6 (T): 0.004 -0.029 ----- -0.322 0.091 0.314 RESID 7 (A): 1.487 0.072 ----- 0.508 -0.214 -0.013 RESID 8 (M): -1.049 -0.167 -1.015 1.056 1.479 0.013 RESID 9 (E): -1.099 -0.130 -0.273 0.034 -0.221 -0.618 RESID 10 (T): 0.643 -0.029 ----- 0.471 -0.568 0.202 RESID 11 (L): -2.098 -0.182 1.641 0.896 0.262 -0.201 RESID 12 (I): -0.856 0.110 ----- -0.105 1.714 -0.762 RESID 13 (N): 3.311 0.002 0.648 0.213 -0.202 0.623 RESID 14 (V): 3.072 -0.010 -0.195 0.272 -0.000 0.711 RESID 15 (F): -4.792 -0.112 0.525 0.846 0.549 -1.512 RESID 16 (H): -3.640 1.090 ----- -0.920 -0.622 -0.735 RESID 17 (A): 1.342 0.223 -1.117 -0.753 -0.274 0.122 RESID 18 (H): -3.105 0.162 -1.792 -1.986 2.635 -1.175 RESID 19 (S): -1.446 -0.243 ----- -0.509 -0.878 0.348 RESID 20 (G): 3.214 ----- ----- -0.229 ----- 0.222 RESID 21 (K): 1.700 0.047 0.203 1.333 0.046 -0.251 RESID 22 (E): -1.838 0.343 -0.006 -1.184 1.248 1.775 RESID 23 (G): ----- ----- ----- 0.568 ----- ----- RESID 25 (K): ----- -0.081 ----- 1.775 -1.945 ----- RESID 26 (Y): 6.969 0.476 -0.869 -3.536 1.447 1.054 RESID 27 (K): -3.414 0.265 0.698 0.044 2.336 -0.610 RESID 28 (L): -0.412 0.261 ----- -0.340 -2.924 0.665 RESID 29 (S): 1.578 -0.434 -0.739 0.400 0.735 1.752 RESID 30 (K): -5.924 -0.086 -0.586 0.686 -0.441 -0.325 RESID 31 (K): 0.269 -0.107 ----- 0.230 1.338 0.296 RESID 32 (E): -1.246 -0.192 ----- -0.172 1.238 -0.532 RESID 33 (L): 2.002 -0.189 -1.110 -0.580 0.403 0.314 RESID 34 (K): -0.323 -0.259 ----- 1.145 0.110 -0.116 RESID 35 (E): -1.946 -0.115 -0.041 0.479 -0.852 -0.078 RESID 36 (L): 2.353 -0.148 ----- 2.515 0.187 0.151 RESID 37 (L): 1.003 -0.253 ----- 0.226 0.960 0.109 RESID 38 (Q): -1.870 -0.319 -0.646 -0.102 0.121 0.840 RESID 39 (T): 0.333 0.043 0.497 0.001 0.467 -0.112 RESID 40 (E): -3.344 0.310 0.966 -0.897 0.833 0.305 RESID 41 (L): 0.505 0.260 ----- -1.085 0.360 -0.644 RESID 42 (S): -1.534 -0.442 -0.064 2.353 -1.332 -0.598 RESID 43 (G): 0.692 ----- ----- -0.761 ----- 0.084 RESID 44 (F): 3.114 0.152 -0.479 -1.302 1.034 -0.062 RESID 45 (L): 1.147 -0.255 ----- -0.467 0.564 0.409 RESID 46 (D): -0.317 0.037 ----- -0.868 -0.061 -0.249 RESID 47 (A): 0.848 0.074 ----- -0.966 -0.232 0.141 RESID 48 (Q): -1.609 -0.326 0.094 0.738 -0.263 0.097 RESID 49 (K): ----- 0.097 ----- -1.187 -0.402 ----- RESID 50 (D): -0.202 -0.115 ----- -0.452 0.550 0.005 RESID 51 (V): 1.073 0.114 ----- -1.326 -0.251 -0.085 RESID 52 (D): 1.049 0.340 -1.219 -2.951 0.198 -0.374 RESID 53 (A): 1.452 -0.072 0.075 0.224 0.763 0.434 RESID 54 (V): -2.273 -0.214 -0.516 -0.564 -1.151 0.485 RESID 55 (D): 1.142 -0.186 ----- 0.180 0.333 -0.112 RESID 56 (K): -0.140 -0.090 -0.666 0.019 -0.247 -0.319 RESID 57 (V): 0.930 -0.046 -0.551 -0.444 -0.641 -0.292 RESID 58 (M): 0.459 -0.243 -0.885 -0.296 -0.042 0.064 RESID 59 (K): -2.245 -0.035 0.332 -0.091 0.385 -0.483 RESID 60 (E): 0.431 -0.123 -0.199 -0.154 0.345 0.034 RESID 61 (L): -2.666 0.194 1.163 -0.990 1.743 0.874 RESID 62 (D): -1.013 -0.296 ----- -0.380 -1.293 0.088 RESID 63 (E): 2.231 -0.004 -0.459 -0.185 0.551 -0.140 RESID 64 (N): -3.839 0.191 0.558 -2.481 -1.742 0.001 RESID 65 (G): 2.240 ----- ----- 1.932 ----- -0.570 RESID 66 (D): -1.741 -0.092 ----- 0.747 -0.218 0.228 RESID 67 (G): 4.737 ----- ----- -0.636 ----- 1.172 RESID 68 (E): -2.608 -0.038 -0.059 0.060 3.791 -0.953 RESID 69 (V): -0.160 0.430 0.685 1.050 0.588 0.485 RESID 70 (D): 3.687 0.193 -1.555 -0.163 -0.704 0.424 RESID 71 (F): -2.493 0.054 -0.205 2.887 0.122 -0.009 RESID 72 (Q): -1.498 -0.138 -0.276 0.172 0.028 -0.387 RESID 73 (E): -0.369 0.044 ----- -1.155 0.330 -1.382 RESID 74 (Y): 0.119 -0.112 -1.025 -2.244 -0.709 -0.136 RESID 75 (V): 1.395 -0.698 -1.037 -0.726 -1.307 -0.270 RESID 76 (V): 2.014 -0.259 1.360 0.586 0.088 -0.849 RESID 77 (L): -1.024 0.107 -0.802 -0.699 -0.956 -0.953 RESID 78 (V): 0.350 -0.410 1.606 1.769 1.215 -0.407 RESID 79 (A): 1.291 -0.343 -0.868 0.994 -0.271 0.800 RESID 80 (A): -1.115 -0.035 2.202 0.278 -0.541 -0.618 RESID 81 (L): 0.636 -0.049 -0.190 -0.551 0.702 0.177 RESID 82 (T): 3.382 -0.168 ----- 1.895 -0.420 0.410 RESID 83 (V): 0.732 -0.026 0.936 2.277 0.762 0.000 RESID 84 (A): -0.859 0.191 0.563 -0.175 -0.182 -0.509 RESID 85 (C): -1.952 -0.080 -0.795 -5.082 14.370 -0.066 RESID 86 (N): 1.172 -0.236 ----- 0.252 1.243 ----- RESID 87 (N): -1.765 -0.085 ----- -1.021 0.004 -0.165 RESID 88 (F): -0.099 -0.237 ----- -1.482 0.410 -0.268 RESID 89 (F): -2.091 0.006 ----- -2.117 0.104 -0.534 RESID 90 (W): -0.758 0.022 ----- -2.244 -0.986 -0.710 RESID 91 (E): 0.991 -0.438 ----- 1.339 -1.065 -0.399 RESID 92 (N): 8.275 -0.059 ----- 0.275 3.492 -0.975 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 86 Average Difference: 0.013 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 95 Average Difference: -0.002 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 51 Average Difference: 0.076 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 90 Average Difference: 0.129 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.884 ppm Count: 85 Average Difference: -0.340 +/- 1.865 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 85 Average Difference: 0.036 +/- 0.607 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.435 0.322 RESID 2 (S): CA 57.482 57.482 58.448 -0.966 RESID 2 (S): CB 64.893 64.893 63.868 1.025 RESID 3 (E): N 123.948 123.948 122.845 1.103 RESID 3 (E): HA 4.125 4.125 4.033 0.092 RESID 3 (E): C 179.443 179.443 178.222 1.221 RESID 3 (E): CA 60.300 60.300 59.201 1.099 RESID 3 (E): CB 29.572 29.572 29.403 0.169 RESID 3 (E): H 9.442 9.442 8.598 0.844 RESID 4 (L): N 120.236 120.236 119.991 0.245 RESID 4 (L): HA 4.075 4.075 3.989 0.086 RESID 4 (L): CA 58.091 58.091 58.453 -0.362 RESID 4 (L): CB 42.502 42.502 42.004 0.498 RESID 4 (L): H 8.907 8.907 7.857 1.050 RESID 5 (E): N 119.034 119.034 118.557 0.477 RESID 5 (E): HA 3.968 3.968 3.981 -0.013 RESID 5 (E): C 179.234 179.234 179.012 0.222 RESID 5 (E): CA 60.140 60.140 59.911 0.229 RESID 5 (E): CB 29.416 29.416 29.441 -0.025 RESID 5 (E): H 8.296 8.296 7.995 0.301 RESID 6 (T): N 116.586 116.586 117.096 -0.510 RESID 6 (T): HA 4.008 4.008 4.013 -0.005 RESID 6 (T): CA 66.397 66.397 66.519 -0.121 RESID 6 (T): CB 68.595 68.595 68.757 -0.162 RESID 6 (T): H 8.282 8.282 7.951 0.331 RESID 7 (A): N 126.275 126.275 124.601 1.674 RESID 7 (A): HA 4.183 4.183 4.096 0.087 RESID 7 (A): CA 55.613 55.613 55.071 0.542 RESID 7 (A): CB 17.940 17.940 18.267 -0.327 RESID 7 (A): H 8.141 8.141 8.148 -0.007 RESID 8 (M): N 117.071 117.071 118.120 -1.049 RESID 8 (M): HA 3.834 3.834 4.000 -0.166 RESID 8 (M): C 177.846 177.846 178.858 -1.012 RESID 8 (M): CA 60.757 60.757 59.705 1.052 RESID 8 (M): CB 34.012 34.012 32.532 1.480 RESID 8 (M): H 8.269 8.269 8.242 0.027 RESID 9 (E): N 117.667 117.667 118.951 -1.284 RESID 9 (E): HA 3.928 3.928 4.075 -0.147 RESID 9 (E): C 178.933 178.933 179.206 -0.273 RESID 9 (E): CA 59.863 59.863 59.742 0.121 RESID 9 (E): CB 29.261 29.261 29.496 -0.235 RESID 9 (E): H 8.105 8.105 8.729 -0.624 RESID 10 (T): N 118.326 118.326 118.152 0.174 RESID 10 (T): HA 4.075 4.075 4.051 0.024 RESID 10 (T): CA 67.311 67.311 66.997 0.314 RESID 10 (T): CB 67.934 67.934 68.685 -0.751 RESID 10 (T): H 8.407 8.407 8.084 0.323 RESID 11 (L): N 119.765 119.765 122.006 -2.241 RESID 11 (L): HA 3.928 3.928 4.101 -0.173 RESID 11 (L): C 180.896 180.896 179.123 1.773 RESID 11 (L): CA 59.281 59.281 58.392 0.889 RESID 11 (L): CB 41.600 41.600 41.420 0.180 RESID 11 (L): H 8.131 8.131 8.315 -0.184 RESID 12 (I): N 119.540 119.540 120.366 -0.826 RESID 12 (I): HA 3.955 3.955 3.843 0.112 RESID 12 (I): CA 65.732 65.732 65.839 -0.107 RESID 12 (I): CB 39.386 39.386 37.675 1.711 RESID 12 (I): H 7.715 7.715 8.477 -0.762 RESID 13 (N): N 121.587 121.587 118.503 3.084 RESID 13 (N): HA 4.531 4.531 4.540 -0.009 RESID 13 (N): C 178.867 178.867 178.273 0.594 RESID 13 (N): CA 56.429 56.429 56.195 0.234 RESID 13 (N): CB 38.062 38.062 38.271 -0.209 RESID 13 (N): H 9.040 9.040 8.462 0.578 RESID 14 (V): N 120.603 120.603 117.299 3.304 RESID 14 (V): HA 3.807 3.807 3.845 -0.038 RESID 14 (V): C 177.113 177.113 177.260 -0.147 RESID 14 (V): CA 66.508 66.508 66.250 0.258 RESID 14 (V): CB 31.597 31.597 31.554 0.043 RESID 14 (V): H 8.954 8.954 8.256 0.698 RESID 15 (F): N 117.585 117.585 121.520 -3.935 RESID 15 (F): HA 3.459 3.459 3.538 -0.079 RESID 15 (F): C 177.257 177.257 176.449 0.808 RESID 15 (F): CA 62.576 62.576 61.853 0.723 RESID 15 (F): CB 39.052 39.052 38.679 0.373 RESID 15 (F): H 6.956 6.956 8.362 -1.406 RESID 16 (H): N 115.204 115.204 118.643 -3.439 RESID 16 (H): HA 4.839 4.839 3.746 1.093 RESID 16 (H): CA 58.478 58.478 59.793 -1.315 RESID 16 (H): CB 28.920 28.920 30.056 -1.137 RESID 16 (H): H 7.736 7.736 8.538 -0.802 RESID 17 (A): N 123.201 123.201 122.363 0.838 RESID 17 (A): HA 4.036 4.036 3.854 0.182 RESID 17 (A): C 178.867 178.867 179.643 -0.776 RESID 17 (A): CA 54.145 54.145 55.079 -0.934 RESID 17 (A): CB 17.661 17.661 18.108 -0.447 RESID 17 (A): H 8.066 8.066 8.032 0.034 RESID 18 (H): N 113.974 113.974 116.551 -2.577 RESID 18 (H): HA 4.372 4.372 4.166 0.206 RESID 18 (H): C 175.568 175.568 177.773 -2.205 RESID 18 (H): CA 57.413 57.413 59.661 -2.248 RESID 18 (H): CB 32.753 32.753 29.632 3.121 RESID 18 (H): H 7.047 7.047 8.333 -1.286 RESID 19 (S): N 113.745 113.745 115.305 -1.560 RESID 19 (S): HA 3.658 3.658 3.904 -0.246 RESID 19 (S): CA 61.247 61.247 60.931 0.316 RESID 19 (S): CB 61.323 61.323 62.039 -0.716 RESID 19 (S): H 8.470 8.470 8.111 0.359 RESID 20 (G): N 111.711 111.711 108.992 2.719 RESID 20 (G): CA 45.382 45.382 45.676 -0.294 RESID 20 (G): H 7.739 7.739 7.452 0.287 RESID 21 (K): N 122.328 122.328 121.415 0.913 RESID 21 (K): HA 3.914 3.914 3.911 0.003 RESID 21 (K): C 177.192 177.192 176.966 0.226 RESID 21 (K): CA 59.337 59.337 58.020 1.317 RESID 21 (K): CB 32.688 32.688 32.828 -0.140 RESID 21 (K): H 7.200 7.200 7.437 -0.237 RESID 22 (E): N 115.975 115.975 118.030 -2.055 RESID 22 (E): HA 4.657 4.657 4.377 0.280 RESID 22 (E): C 175.882 175.882 175.587 0.295 RESID 22 (E): CA 54.104 54.104 55.206 -1.102 RESID 22 (E): CB 33.003 33.003 32.054 0.949 RESID 22 (E): H 9.369 9.369 7.698 1.671 RESID 23 (G): CA 45.836 45.836 45.255 0.581 RESID 25 (K): HA 4.276 4.276 4.211 0.065 RESID 25 (K): CA 57.980 57.980 56.213 1.767 RESID 25 (K): CB 31.208 31.208 33.098 -1.890 RESID 26 (Y): N 119.825 119.825 113.530 6.295 RESID 26 (Y): HA 4.705 4.705 4.183 0.522 RESID 26 (Y): C 173.696 173.696 174.718 -1.022 RESID 26 (Y): CA 56.180 56.180 59.208 -3.028 RESID 26 (Y): CB 38.049 38.049 36.865 1.184 RESID 26 (Y): H 9.414 9.414 8.260 1.154 RESID 27 (K): N 114.922 114.922 118.032 -3.110 RESID 27 (K): HA 5.120 5.120 4.849 0.271 RESID 27 (K): C 174.678 174.678 174.473 0.205 RESID 27 (K): CA 54.990 54.990 54.908 0.082 RESID 27 (K): CB 38.841 38.841 36.501 2.340 RESID 27 (K): H 7.107 7.107 7.702 -0.595 RESID 28 (L): N 125.976 125.976 127.815 -1.839 RESID 28 (L): HA 5.184 5.184 4.916 0.268 RESID 28 (L): CA 52.775 52.775 53.318 -0.543 RESID 28 (L): CB 43.037 43.037 46.248 -3.211 RESID 28 (L): H 9.757 9.757 9.185 0.572 RESID 29 (S): N 121.025 121.025 119.437 1.588 RESID 29 (S): HA 4.558 4.558 5.003 -0.445 RESID 29 (S): C 174.338 174.338 175.246 -0.908 RESID 29 (S): CA 56.208 56.208 55.825 0.383 RESID 29 (S): CB 65.480 65.480 65.353 0.127 RESID 29 (S): H 9.908 9.908 8.143 1.765 RESID 30 (K): N 120.385 120.385 126.399 -6.014 RESID 30 (K): HA 3.847 3.847 3.898 -0.051 RESID 30 (K): C 177.859 177.859 178.464 -0.605 RESID 30 (K): CA 61.302 61.302 60.808 0.494 RESID 30 (K): CB 32.011 32.011 32.488 -0.477 RESID 30 (K): H 8.845 8.845 9.134 -0.289 RESID 31 (K): N 118.358 118.358 118.066 0.292 RESID 31 (K): HA 3.901 3.901 4.005 -0.104 RESID 31 (K): CA 59.613 59.613 59.368 0.245 RESID 31 (K): CB 32.999 32.999 31.660 1.339 RESID 31 (K): H 7.924 7.924 7.638 0.286 RESID 32 (E): N 119.355 119.355 120.632 -1.277 RESID 32 (E): HA 3.901 3.901 4.309 -0.408 RESID 32 (E): CA 58.838 58.838 58.862 -0.024 RESID 32 (E): CB 30.663 30.663 29.400 1.263 RESID 32 (E): H 7.502 7.502 7.987 -0.485 RESID 33 (L): N 119.533 119.533 117.445 2.088 RESID 33 (L): HA 3.908 3.908 4.032 -0.124 RESID 33 (L): C 177.571 177.571 178.615 -1.044 RESID 33 (L): CA 57.775 57.775 58.444 -0.669 RESID 33 (L): CB 41.489 41.489 41.009 0.480 RESID 33 (L): H 9.076 9.076 8.665 0.411 RESID 34 (K): N 119.251 119.251 119.556 -0.305 RESID 34 (K): HA 3.646 3.646 3.902 -0.256 RESID 34 (K): CA 60.583 60.583 59.404 1.179 RESID 34 (K): CB 32.065 32.065 31.962 0.103 RESID 34 (K): H 8.262 8.262 8.366 -0.103 RESID 35 (E): N 117.642 117.642 119.572 -1.930 RESID 35 (E): HA 3.995 3.995 4.128 -0.133 RESID 35 (E): C 178.776 178.776 178.860 -0.084 RESID 35 (E): CA 59.586 59.586 59.090 0.496 RESID 35 (E): CB 28.949 28.949 29.846 -0.897 RESID 35 (E): H 7.742 7.742 7.816 -0.074 RESID 36 (L): N 124.753 124.753 122.404 2.349 RESID 36 (L): HA 2.696 2.696 2.821 -0.125 RESID 36 (L): CA 59.697 59.697 57.198 2.499 RESID 36 (L): CB 41.968 41.968 41.749 0.219 RESID 36 (L): H 8.304 8.304 8.172 0.132 RESID 37 (L): N 119.058 119.058 117.942 1.116 RESID 37 (L): HA 3.727 3.727 3.976 -0.249 RESID 37 (L): CA 58.312 58.312 58.060 0.252 RESID 37 (L): CB 41.800 41.800 40.800 1.000 RESID 37 (L): H 8.684 8.684 8.462 0.222 RESID 38 (Q): N 114.728 114.728 116.944 -2.216 RESID 38 (Q): HA 3.941 3.941 4.269 -0.328 RESID 38 (Q): C 177.584 177.584 178.209 -0.625 RESID 38 (Q): CA 58.478 58.478 58.612 -0.134 RESID 38 (Q): CB 29.027 29.027 28.796 0.231 RESID 38 (Q): H 8.510 8.510 7.683 0.827 RESID 39 (T): N 110.419 110.419 110.874 -0.455 RESID 39 (T): HA 4.238 4.238 4.231 0.007 RESID 39 (T): C 176.341 176.341 175.865 0.476 RESID 39 (T): CA 64.874 64.874 64.726 0.148 RESID 39 (T): CB 69.919 69.919 68.977 0.942 RESID 39 (T): H 7.863 7.863 8.076 -0.213 RESID 40 (E): N 117.514 117.514 120.358 -2.844 RESID 40 (E): HA 4.753 4.753 4.449 0.304 RESID 40 (E): C 177.807 177.807 176.925 0.882 RESID 40 (E): CA 56.482 56.482 57.401 -0.919 RESID 40 (E): CB 31.789 31.789 30.872 0.917 RESID 40 (E): H 8.468 8.468 8.157 0.311 RESID 41 (L): N 121.141 121.141 121.006 0.135 RESID 41 (L): HA 5.013 5.013 4.663 0.350 RESID 41 (L): CA 52.830 52.830 54.330 -1.500 RESID 41 (L): CB 43.623 43.623 43.376 0.247 RESID 41 (L): H 7.682 7.682 8.419 -0.737 RESID 42 (S): N 116.557 116.557 118.032 -1.475 RESID 42 (S): HA 4.055 4.055 4.481 -0.426 RESID 42 (S): C 176.537 176.537 176.490 0.047 RESID 42 (S): CA 61.552 61.552 60.464 1.088 RESID 42 (S): CB 62.783 62.783 64.624 -1.841 RESID 42 (S): H 8.186 8.186 8.826 -0.640 RESID 43 (G): N 111.517 111.517 110.935 0.582 RESID 43 (G): CA 46.047 46.047 46.867 -0.820 RESID 43 (G): H 8.880 8.880 8.827 0.053 RESID 44 (F): N 122.405 122.405 119.972 2.433 RESID 44 (F): HA 4.357 4.357 4.157 0.200 RESID 44 (F): C 176.851 176.851 177.506 -0.655 RESID 44 (F): CA 59.835 59.835 61.264 -1.429 RESID 44 (F): CB 39.620 39.620 38.636 0.983 RESID 44 (F): H 7.972 7.972 8.010 -0.038 RESID 45 (L): N 119.444 119.444 118.805 0.639 RESID 45 (L): HA 3.929 3.929 4.122 -0.193 RESID 45 (L): CA 56.263 56.263 56.969 -0.706 RESID 45 (L): CB 41.957 41.957 41.273 0.685 RESID 45 (L): H 8.148 8.148 7.731 0.417 RESID 46 (D): N 120.023 120.023 119.848 0.175 RESID 46 (D): HA 4.376 4.376 4.365 0.011 RESID 46 (D): CA 55.682 55.682 56.791 -1.109 RESID 46 (D): CB 40.788 40.788 41.014 -0.227 RESID 46 (D): H 8.307 8.307 8.494 -0.187 RESID 47 (A): N 121.156 121.156 121.394 -0.238 RESID 47 (A): HA 4.156 4.156 4.074 0.082 RESID 47 (A): CA 52.913 52.913 54.487 -1.574 RESID 47 (A): CB 18.654 18.654 18.286 0.368 RESID 47 (A): H 7.606 7.606 7.928 -0.322 RESID 48 (Q): N 116.408 116.408 116.670 -0.262 RESID 48 (Q): HA 4.136 4.136 4.134 0.002 RESID 48 (Q): C 175.882 175.882 177.465 -1.583 RESID 48 (Q): CA 55.362 55.362 56.491 -1.129 RESID 48 (Q): CB 28.482 28.482 28.906 -0.424 RESID 48 (Q): H 7.665 7.665 7.988 -0.323 RESID 49 (K): HA 4.129 4.129 3.991 0.138 RESID 49 (K): CA 56.706 56.706 58.343 -1.637 RESID 49 (K): CB 32.298 32.298 31.229 1.069 RESID 50 (D): N 118.824 118.824 120.744 -1.920 RESID 50 (D): HA 4.548 4.548 4.660 -0.112 RESID 50 (D): CA 53.965 53.965 54.119 -0.154 RESID 50 (D): CB 42.035 42.035 41.239 0.796 RESID 50 (D): H 7.982 7.982 7.997 -0.015 RESID 51 (V): N 121.055 121.055 120.815 0.240 RESID 51 (V): HA 3.951 3.951 3.908 0.043 RESID 51 (V): CA 63.656 63.656 65.058 -1.401 RESID 51 (V): CB 32.000 32.000 31.711 0.289 RESID 51 (V): H 8.231 8.231 8.316 -0.085 RESID 52 (D): N 121.189 121.189 121.422 -0.233 RESID 52 (D): HA 4.759 4.759 4.408 0.351 RESID 52 (D): C 176.367 176.367 177.931 -1.564 RESID 52 (D): CA 53.716 53.716 57.065 -3.349 RESID 52 (D): CB 40.399 40.399 39.572 0.827 RESID 52 (D): H 8.410 8.410 8.762 -0.352 RESID 53 (A): N 123.582 123.582 122.752 0.830 RESID 53 (A): HA 3.932 3.932 4.019 -0.087 RESID 53 (A): C 179.208 179.208 179.110 0.098 RESID 53 (A): CA 55.267 55.267 55.108 0.159 RESID 53 (A): CB 19.157 19.157 18.375 0.782 RESID 53 (A): H 7.755 7.755 7.279 0.476 RESID 54 (V): N 116.235 116.235 118.372 -2.137 RESID 54 (V): HA 3.455 3.455 3.726 -0.271 RESID 54 (V): C 176.432 176.432 177.028 -0.596 RESID 54 (V): CA 66.244 66.244 65.930 0.314 RESID 54 (V): CB 30.764 30.764 31.177 -0.413 RESID 54 (V): H 8.300 8.300 7.681 0.619 RESID 55 (D): N 120.594 120.594 120.058 0.536 RESID 55 (D): HA 4.155 4.155 4.367 -0.212 RESID 55 (D): CA 57.584 57.584 57.765 -0.181 RESID 55 (D): CB 40.830 40.830 40.131 0.699 RESID 55 (D): H 7.684 7.684 7.679 0.005 RESID 56 (K): N 119.178 119.178 120.230 -1.052 RESID 56 (K): HA 3.928 3.928 4.046 -0.118 RESID 56 (K): C 178.697 178.697 179.294 -0.597 RESID 56 (K): CA 59.503 59.503 59.431 0.072 RESID 56 (K): CB 32.290 32.290 32.551 -0.261 RESID 56 (K): H 7.638 7.638 8.032 -0.394 RESID 57 (V): N 119.870 119.870 119.171 0.699 RESID 57 (V): HA 3.724 3.724 3.781 -0.057 RESID 57 (V): C 177.558 177.558 178.388 -0.830 RESID 57 (V): CA 65.926 65.926 66.501 -0.575 RESID 57 (V): CB 31.147 31.147 31.695 -0.548 RESID 57 (V): H 7.928 7.928 8.234 -0.306 RESID 58 (M): N 118.736 118.736 118.531 0.205 RESID 58 (M): HA 3.928 3.928 4.209 -0.281 RESID 58 (M): C 177.021 177.021 177.824 -0.803 RESID 58 (M): CA 58.534 58.534 58.829 -0.295 RESID 58 (M): CB 32.065 32.065 32.194 -0.129 RESID 58 (M): H 8.443 8.443 8.406 0.037 RESID 59 (K): N 116.214 116.214 118.555 -2.341 RESID 59 (K): HA 3.968 3.968 3.980 -0.012 RESID 59 (K): C 178.893 178.893 178.546 0.347 RESID 59 (K): CA 58.866 58.866 59.714 -0.848 RESID 59 (K): CB 32.065 32.065 32.162 -0.097 RESID 59 (K): H 7.629 7.629 8.126 -0.497 RESID 60 (E): N 117.288 117.288 116.944 0.344 RESID 60 (E): HA 4.035 4.035 4.151 -0.116 RESID 60 (E): C 178.173 178.173 178.460 -0.287 RESID 60 (E): CA 58.229 58.229 58.363 -0.134 RESID 60 (E): CB 29.806 29.806 29.617 0.189 RESID 60 (E): H 7.599 7.599 7.503 0.096 RESID 61 (L): N 116.163 116.163 118.898 -2.735 RESID 61 (L): HA 4.370 4.370 4.168 0.202 RESID 61 (L): C 178.893 178.893 177.740 1.153 RESID 61 (L): CA 55.239 55.239 56.236 -0.997 RESID 61 (L): CB 43.941 43.941 42.217 1.724 RESID 61 (L): H 8.060 8.060 7.269 0.791 RESID 62 (D): N 116.934 116.934 117.942 -1.008 RESID 62 (D): HA 4.666 4.666 4.962 -0.296 RESID 62 (D): CA 53.245 53.245 53.600 -0.355 RESID 62 (D): CB 39.009 39.009 40.280 -1.271 RESID 62 (D): H 8.012 8.012 8.014 -0.002 RESID 63 (E): N 129.388 129.388 127.123 2.265 RESID 63 (E): HA 4.022 4.022 4.019 0.003 RESID 63 (E): C 177.519 177.519 177.975 -0.456 RESID 63 (E): CA 58.672 58.672 58.867 -0.195 RESID 63 (E): CB 30.507 30.507 29.945 0.562 RESID 63 (E): H 8.356 8.356 8.458 -0.102 RESID 64 (N): N 112.751 112.751 116.602 -3.851 RESID 64 (N): HA 4.733 4.733 4.540 0.193 RESID 64 (N): C 176.498 176.498 175.936 0.562 RESID 64 (N): CA 51.889 51.889 54.360 -2.471 RESID 64 (N): CB 37.172 37.172 38.913 -1.740 RESID 64 (N): H 7.997 7.997 7.994 0.003 RESID 65 (G): N 109.265 109.265 107.068 2.197 RESID 65 (G): CA 47.403 47.403 45.465 1.938 RESID 65 (G): H 7.552 7.552 8.119 -0.567 RESID 66 (D): N 119.331 119.331 121.391 -2.060 RESID 66 (D): HA 4.532 4.532 4.577 -0.045 RESID 66 (D): CA 53.190 53.190 52.945 0.245 RESID 66 (D): CB 40.243 40.243 40.605 -0.362 RESID 66 (D): H 8.124 8.124 8.020 0.104 RESID 67 (G): N 113.348 113.348 108.726 4.622 RESID 67 (G): CA 45.604 45.604 46.001 -0.397 RESID 67 (G): H 10.285 10.285 9.200 1.085 RESID 68 (E): N 117.060 117.060 119.759 -2.699 RESID 68 (E): HA 4.801 4.801 4.828 -0.027 RESID 68 (E): C 175.176 175.176 175.248 -0.072 RESID 68 (E): CA 54.510 54.510 54.446 0.064 RESID 68 (E): CB 36.223 36.223 32.420 3.803 RESID 68 (E): H 7.732 7.732 8.783 -1.051 RESID 69 (V): N 125.264 125.264 125.501 -0.237 RESID 69 (V): HA 5.240 5.240 4.794 0.446 RESID 69 (V): C 175.961 175.961 175.275 0.686 RESID 69 (V): CA 61.144 61.144 60.123 1.021 RESID 69 (V): CB 33.685 33.685 33.086 0.599 RESID 69 (V): H 9.392 9.392 8.861 0.531 RESID 70 (D): N 129.378 129.378 125.646 3.732 RESID 70 (D): HA 5.161 5.161 4.952 0.209 RESID 70 (D): C 175.032 175.032 176.572 -1.540 RESID 70 (D): CA 52.415 52.415 52.610 -0.195 RESID 70 (D): CB 41.839 41.839 42.511 -0.673 RESID 70 (D): H 9.112 9.112 8.688 0.424 RESID 71 (F): N 118.452 118.452 120.955 -2.503 RESID 71 (F): HA 2.913 2.913 2.941 -0.028 RESID 71 (F): C 176.576 176.576 176.790 -0.214 RESID 71 (F): CA 63.434 63.434 60.583 2.852 RESID 71 (F): CB 39.231 39.231 39.121 0.110 RESID 71 (F): H 8.948 8.948 8.994 -0.046 RESID 72 (Q): N 116.934 116.934 118.455 -1.521 RESID 72 (Q): HA 3.688 3.688 3.825 -0.138 RESID 72 (Q): C 178.056 178.056 178.327 -0.271 RESID 72 (Q): CA 59.593 59.593 59.424 0.169 RESID 72 (Q): CB 28.164 28.164 28.133 0.031 RESID 72 (Q): H 8.012 8.012 8.397 -0.385 RESID 73 (E): N 120.208 120.208 120.571 -0.363 RESID 73 (E): HA 4.066 4.066 4.018 0.048 RESID 73 (E): CA 58.506 58.506 59.656 -1.150 RESID 73 (E): CB 30.117 30.117 29.783 0.334 RESID 73 (E): H 8.308 8.308 9.703 -1.395 RESID 74 (Y): N 121.623 121.623 121.495 0.128 RESID 74 (Y): HA 4.089 4.089 4.190 -0.101 RESID 74 (Y): C 176.485 176.485 177.504 -1.019 RESID 74 (Y): CA 59.475 59.475 61.708 -2.233 RESID 74 (Y): CB 38.006 38.006 38.707 -0.701 RESID 74 (Y): H 8.339 8.339 8.475 -0.136 RESID 75 (V): N 120.827 120.827 119.421 1.406 RESID 75 (V): HA 2.874 2.874 3.573 -0.699 RESID 75 (V): C 176.563 176.563 177.594 -1.031 RESID 75 (V): CA 66.354 66.354 67.067 -0.713 RESID 75 (V): CB 30.651 30.651 31.953 -1.302 RESID 75 (V): H 8.088 8.088 8.354 -0.266 RESID 76 (V): N 120.216 120.216 118.201 2.015 RESID 76 (V): HA 3.415 3.415 3.671 -0.256 RESID 76 (V): C 178.645 178.645 177.285 1.360 RESID 76 (V): CA 66.858 66.858 66.261 0.597 RESID 76 (V): CB 31.300 31.300 31.195 0.105 RESID 76 (V): H 7.132 7.132 7.975 -0.843 RESID 77 (L): N 120.900 120.900 121.851 -0.951 RESID 77 (L): HA 4.028 4.028 3.889 0.139 RESID 77 (L): C 177.362 177.362 178.222 -0.860 RESID 77 (L): CA 57.675 57.675 58.340 -0.665 RESID 77 (L): CB 40.555 40.555 41.578 -1.023 RESID 77 (L): H 6.860 6.860 7.828 -0.968 RESID 78 (V): N 116.991 116.991 115.696 1.295 RESID 78 (V): HA 3.123 3.123 3.468 -0.345 RESID 78 (V): C 179.142 179.142 177.871 1.271 RESID 78 (V): CA 66.828 66.828 65.911 0.917 RESID 78 (V): CB 31.301 31.301 30.533 0.768 RESID 78 (V): H 7.519 7.519 7.967 -0.448 RESID 79 (A): N 124.679 124.679 123.755 0.924 RESID 79 (A): HA 3.687 3.687 3.996 -0.309 RESID 79 (A): C 178.213 178.213 179.057 -0.844 RESID 79 (A): CA 56.008 56.008 54.944 1.064 RESID 79 (A): CB 17.817 17.817 18.337 -0.520 RESID 79 (A): H 8.964 8.964 8.227 0.737 RESID 80 (A): N 120.376 120.376 121.482 -1.106 RESID 80 (A): HA 4.034 4.034 4.066 -0.032 RESID 80 (A): C 181.852 181.852 179.648 2.204 RESID 80 (A): CA 55.283 55.283 55.001 0.282 RESID 80 (A): CB 17.800 17.800 18.336 -0.536 RESID 80 (A): H 7.794 7.794 8.402 -0.608 RESID 81 (L): N 119.275 119.275 118.486 0.789 RESID 81 (L): HA 4.040 4.040 4.017 0.023 RESID 81 (L): C 179.168 179.168 179.274 -0.106 RESID 81 (L): CA 57.345 57.345 57.760 -0.415 RESID 81 (L): CB 41.645 41.645 41.092 0.553 RESID 81 (L): H 8.494 8.494 8.265 0.229 RESID 82 (T): N 119.781 119.781 116.483 3.298 RESID 82 (T): HA 3.800 3.800 3.888 -0.088 RESID 82 (T): CA 68.473 68.473 67.406 1.067 RESID 82 (T): CB 67.796 67.796 68.638 -0.842 RESID 82 (T): H 8.418 8.418 7.879 0.539 RESID 83 (V): N 122.419 122.419 121.563 0.856 RESID 83 (V): HA 3.702 3.702 3.752 -0.050 RESID 83 (V): C 177.781 177.781 176.746 1.035 RESID 83 (V): CA 67.311 67.311 65.123 2.188 RESID 83 (V): CB 31.675 31.675 31.106 0.569 RESID 83 (V): H 8.164 8.164 8.115 0.049 RESID 84 (A): N 121.470 121.470 122.221 -0.751 RESID 84 (A): HA 4.148 4.148 4.132 0.016 RESID 84 (A): C 180.032 180.032 179.748 0.284 RESID 84 (A): CA 55.105 55.105 55.217 -0.112 RESID 84 (A): CB 17.798 17.798 17.983 -0.185 RESID 84 (A): H 7.877 7.877 8.385 -0.508 RESID 85 (C): N 117.473 117.473 119.195 -1.722 RESID 85 (C): HA 4.424 4.424 4.351 0.073 RESID 85 (C): C 176.092 176.092 176.774 -0.682 RESID 85 (C): CA 57.980 57.980 62.791 -4.811 RESID 85 (C): CB 40.555 40.555 26.253 14.302 RESID 85 (C): H 8.370 8.370 8.261 0.109 RESID 86 (N): N 119.886 119.886 118.751 1.135 RESID 86 (N): HA 4.236 4.236 4.497 -0.261 RESID 86 (N): CA 57.260 57.260 57.055 0.205 RESID 86 (N): CB 39.678 39.678 38.466 1.212 RESID 87 (N): N 117.136 117.136 118.528 -1.392 RESID 87 (N): HA 4.400 4.400 4.571 -0.171 RESID 87 (N): CA 55.032 55.032 56.078 -1.046 RESID 87 (N): CB 37.829 37.829 38.032 -0.203 RESID 87 (N): H 8.136 8.136 8.464 -0.328 RESID 88 (F): N 119.001 119.001 121.105 -2.104 RESID 88 (F): HA 4.290 4.290 4.289 0.001 RESID 88 (F): CA 59.697 59.697 61.513 -1.816 RESID 88 (F): CB 39.206 39.206 39.244 -0.038 RESID 88 (F): H 7.865 7.865 8.167 -0.302 RESID 89 (F): N 118.050 118.050 119.648 -1.598 RESID 89 (F): HA 4.210 4.210 4.173 0.037 RESID 89 (F): CA 59.500 59.500 61.600 -2.100 RESID 89 (F): CB 39.487 39.487 39.444 0.043 RESID 89 (F): H 7.924 7.924 8.562 -0.638 RESID 90 (W): N 119.104 119.104 119.786 -0.682 RESID 90 (W): HA 4.476 4.476 4.353 0.123 RESID 90 (W): CA 57.688 57.688 60.160 -2.471 RESID 90 (W): CB 29.494 29.494 30.339 -0.845 RESID 90 (W): H 7.848 7.848 8.415 -0.567 RESID 91 (E): N 120.457 120.457 119.707 0.750 RESID 91 (E): HA 4.129 4.129 4.423 -0.294 RESID 91 (E): CA 57.039 57.039 55.532 1.507 RESID 91 (E): CB 30.033 30.033 30.845 -0.812 RESID 91 (E): H 7.816 7.816 8.016 -0.200 RESID 92 (N): N 125.418 125.418 121.215 4.203 RESID 92 (N): HA 4.410 4.410 4.282 0.128 RESID 92 (N): CA 54.731 54.731 53.762 0.969 RESID 92 (N): CB 41.074 41.074 38.072 3.002 RESID 92 (N): H 7.846 7.846 8.709 -0.863 N HA C CA CB H RESID 3 (E): 1.103 0.092 1.221 1.099 0.169 0.844 RESID 4 (L): 0.245 0.086 ----- -0.362 0.498 1.050 RESID 5 (E): 0.477 -0.013 0.222 0.229 -0.025 0.301 RESID 6 (T): -0.510 -0.005 ----- -0.121 -0.162 0.331 RESID 7 (A): 1.674 0.087 ----- 0.542 -0.327 -0.007 RESID 8 (M): -1.049 -0.166 -1.012 1.052 1.480 0.027 RESID 9 (E): -1.284 -0.147 -0.273 0.121 -0.235 -0.624 RESID 10 (T): 0.174 0.024 ----- 0.314 -0.751 0.323 RESID 11 (L): -2.241 -0.173 1.773 0.889 0.180 -0.184 RESID 12 (I): -0.826 0.112 ----- -0.107 1.711 -0.762 RESID 13 (N): 3.084 -0.009 0.594 0.234 -0.209 0.578 RESID 14 (V): 3.304 -0.038 -0.147 0.258 0.043 0.698 RESID 15 (F): -3.935 -0.079 0.808 0.723 0.373 -1.406 RESID 16 (H): -3.439 1.093 ----- -1.315 -1.137 -0.802 RESID 17 (A): 0.838 0.182 -0.776 -0.934 -0.447 0.034 RESID 18 (H): -2.577 0.206 -2.205 -2.248 3.121 -1.286 RESID 19 (S): -1.560 -0.246 ----- 0.316 -0.716 0.359 RESID 20 (G): 2.719 ----- ----- -0.294 ----- 0.287 RESID 21 (K): 0.913 0.003 0.226 1.317 -0.140 -0.237 RESID 22 (E): -2.055 0.280 0.295 -1.102 0.949 1.671 RESID 23 (G): ----- ----- ----- 0.581 ----- ----- RESID 25 (K): ----- 0.065 ----- 1.767 -1.890 ----- RESID 26 (Y): 6.295 0.522 -1.022 -3.028 1.184 1.154 RESID 27 (K): -3.110 0.271 0.205 0.082 2.340 -0.595 RESID 28 (L): -1.839 0.268 ----- -0.543 -3.211 0.572 RESID 29 (S): 1.588 -0.445 -0.908 0.383 0.127 1.765 RESID 30 (K): -6.014 -0.051 -0.605 0.494 -0.477 -0.289 RESID 31 (K): 0.292 -0.104 ----- 0.245 1.339 0.286 RESID 32 (E): -1.277 -0.408 ----- -0.024 1.263 -0.485 RESID 33 (L): 2.088 -0.124 -1.044 -0.669 0.480 0.411 RESID 34 (K): -0.305 -0.256 ----- 1.179 0.103 -0.103 RESID 35 (E): -1.930 -0.133 -0.084 0.496 -0.897 -0.074 RESID 36 (L): 2.349 -0.125 ----- 2.499 0.219 0.132 RESID 37 (L): 1.116 -0.249 ----- 0.252 1.000 0.222 RESID 38 (Q): -2.216 -0.328 -0.625 -0.134 0.231 0.827 RESID 39 (T): -0.455 0.007 0.476 0.148 0.942 -0.213 RESID 40 (E): -2.844 0.304 0.882 -0.919 0.917 0.311 RESID 41 (L): 0.135 0.350 ----- -1.500 0.247 -0.737 RESID 42 (S): -1.475 -0.426 0.047 1.088 -1.841 -0.640 RESID 43 (G): 0.582 ----- ----- -0.820 ----- 0.053 RESID 44 (F): 2.433 0.200 -0.655 -1.429 0.983 -0.038 RESID 45 (L): 0.639 -0.193 ----- -0.706 0.685 0.417 RESID 46 (D): 0.175 0.011 ----- -1.109 -0.227 -0.187 RESID 47 (A): -0.238 0.082 ----- -1.574 0.368 -0.322 RESID 48 (Q): -0.262 0.002 -1.583 -1.129 -0.424 -0.323 RESID 49 (K): ----- 0.138 ----- -1.637 1.069 ----- RESID 50 (D): -1.920 -0.112 ----- -0.154 0.796 -0.015 RESID 51 (V): 0.240 0.043 ----- -1.401 0.289 -0.085 RESID 52 (D): -0.233 0.351 -1.564 -3.349 0.827 -0.352 RESID 53 (A): 0.830 -0.087 0.098 0.159 0.782 0.476 RESID 54 (V): -2.137 -0.271 -0.596 0.314 -0.413 0.619 RESID 55 (D): 0.536 -0.212 ----- -0.181 0.699 0.005 RESID 56 (K): -1.052 -0.118 -0.597 0.072 -0.261 -0.394 RESID 57 (V): 0.699 -0.057 -0.830 -0.575 -0.548 -0.306 RESID 58 (M): 0.205 -0.281 -0.803 -0.295 -0.129 0.037 RESID 59 (K): -2.341 -0.012 0.347 -0.848 -0.097 -0.497 RESID 60 (E): 0.344 -0.116 -0.287 -0.134 0.189 0.096 RESID 61 (L): -2.735 0.202 1.153 -0.997 1.724 0.791 RESID 62 (D): -1.008 -0.296 ----- -0.355 -1.271 -0.002 RESID 63 (E): 2.265 0.003 -0.456 -0.195 0.562 -0.102 RESID 64 (N): -3.851 0.193 0.562 -2.471 -1.740 0.003 RESID 65 (G): 2.197 ----- ----- 1.938 ----- -0.567 RESID 66 (D): -2.060 -0.045 ----- 0.245 -0.362 0.104 RESID 67 (G): 4.622 ----- ----- -0.397 ----- 1.085 RESID 68 (E): -2.699 -0.027 -0.072 0.064 3.803 -1.051 RESID 69 (V): -0.237 0.446 0.686 1.021 0.599 0.531 RESID 70 (D): 3.732 0.209 -1.540 -0.195 -0.673 0.424 RESID 71 (F): -2.503 -0.028 -0.214 2.852 0.110 -0.046 RESID 72 (Q): -1.521 -0.138 -0.271 0.169 0.031 -0.385 RESID 73 (E): -0.363 0.048 ----- -1.150 0.334 -1.395 RESID 74 (Y): 0.128 -0.101 -1.019 -2.233 -0.701 -0.136 RESID 75 (V): 1.406 -0.699 -1.031 -0.713 -1.302 -0.266 RESID 76 (V): 2.015 -0.256 1.360 0.597 0.105 -0.843 RESID 77 (L): -0.951 0.139 -0.860 -0.665 -1.023 -0.968 RESID 78 (V): 1.295 -0.345 1.271 0.917 0.768 -0.448 RESID 79 (A): 0.924 -0.309 -0.844 1.064 -0.520 0.737 RESID 80 (A): -1.106 -0.032 2.204 0.282 -0.536 -0.608 RESID 81 (L): 0.789 0.023 -0.106 -0.415 0.553 0.229 RESID 82 (T): 3.298 -0.088 ----- 1.067 -0.842 0.539 RESID 83 (V): 0.856 -0.050 1.035 2.188 0.569 0.049 RESID 84 (A): -0.751 0.016 0.284 -0.112 -0.185 -0.508 RESID 85 (C): -1.722 0.073 -0.682 -4.811 14.302 0.109 RESID 86 (N): 1.135 -0.261 ----- 0.205 1.212 ----- RESID 87 (N): -1.392 -0.171 ----- -1.046 -0.203 -0.328 RESID 88 (F): -2.104 0.001 ----- -1.816 -0.038 -0.302 RESID 89 (F): -1.598 0.037 ----- -2.100 0.043 -0.638 RESID 90 (W): -0.682 0.123 ----- -2.471 -0.845 -0.567 RESID 91 (E): 0.750 -0.294 ----- 1.507 -0.812 -0.200 RESID 92 (N): 4.203 0.128 ----- 0.969 3.002 -0.863 DATA CS_STAT_INFO N RMS: 2.086 ppm Count: 86 Average Difference: 0.136 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 95 Average Difference: -0.023 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 51 Average Difference: 0.137 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 90 Average Difference: 0.220 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.890 ppm Count: 85 Average Difference: -0.338 +/- 1.870 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 85 Average Difference: 0.032 +/- 0.611 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.757 4.757 4.766 -0.009 RESID 2 (S): CA 57.482 57.482 56.778 0.704 RESID 2 (S): CB 64.893 64.893 66.580 -1.687 RESID 3 (E): N 123.948 123.948 122.285 1.663 RESID 3 (E): HA 4.125 4.125 4.078 0.047 RESID 3 (E): C 179.443 179.443 178.890 0.553 RESID 3 (E): CA 60.300 60.300 59.262 1.038 RESID 3 (E): CB 29.572 29.572 29.565 0.007 RESID 3 (E): H 9.442 9.442 8.935 0.507 RESID 4 (L): N 120.236 120.236 120.412 -0.176 RESID 4 (L): HA 4.075 4.075 3.976 0.099 RESID 4 (L): CA 58.091 58.091 57.557 0.534 RESID 4 (L): CB 42.502 42.502 41.742 0.760 RESID 4 (L): H 8.907 8.907 8.151 0.756 RESID 5 (E): N 119.034 119.034 118.708 0.326 RESID 5 (E): HA 3.968 3.968 4.015 -0.047 RESID 5 (E): C 179.234 179.234 178.872 0.362 RESID 5 (E): CA 60.140 60.140 59.480 0.660 RESID 5 (E): CB 29.416 29.416 29.501 -0.085 RESID 5 (E): H 8.296 8.296 7.821 0.475 RESID 6 (T): N 116.586 116.586 116.570 0.016 RESID 6 (T): HA 4.008 4.008 4.038 -0.030 RESID 6 (T): CA 66.397 66.397 66.588 -0.191 RESID 6 (T): CB 68.595 68.595 68.401 0.194 RESID 6 (T): H 8.282 8.282 8.028 0.254 RESID 7 (A): N 126.275 126.275 124.741 1.534 RESID 7 (A): HA 4.183 4.183 4.091 0.092 RESID 7 (A): CA 55.613 55.613 55.099 0.514 RESID 7 (A): CB 17.940 17.940 18.134 -0.194 RESID 7 (A): H 8.141 8.141 8.146 -0.005 RESID 8 (M): N 117.071 117.071 118.095 -1.024 RESID 8 (M): HA 3.834 3.834 4.001 -0.167 RESID 8 (M): C 177.846 177.846 178.830 -0.984 RESID 8 (M): CA 60.757 60.757 59.687 1.070 RESID 8 (M): CB 34.012 34.012 32.518 1.494 RESID 8 (M): H 8.269 8.269 8.235 0.034 RESID 9 (E): N 117.667 117.667 118.907 -1.240 RESID 9 (E): HA 3.928 3.928 4.038 -0.110 RESID 9 (E): C 178.933 178.933 179.198 -0.265 RESID 9 (E): CA 59.863 59.863 59.853 0.010 RESID 9 (E): CB 29.261 29.261 29.472 -0.211 RESID 9 (E): H 8.105 8.105 8.636 -0.531 RESID 10 (T): N 118.326 118.326 117.576 0.750 RESID 10 (T): HA 4.075 4.075 4.091 -0.016 RESID 10 (T): CA 67.311 67.311 66.711 0.600 RESID 10 (T): CB 67.934 67.934 68.429 -0.495 RESID 10 (T): H 8.407 8.407 8.175 0.232 RESID 11 (L): N 119.765 119.765 121.906 -2.141 RESID 11 (L): HA 3.928 3.928 4.092 -0.164 RESID 11 (L): C 180.896 180.896 179.341 1.555 RESID 11 (L): CA 59.281 59.281 58.413 0.868 RESID 11 (L): CB 41.600 41.600 41.340 0.260 RESID 11 (L): H 8.131 8.131 8.253 -0.122 RESID 12 (I): N 119.540 119.540 120.254 -0.714 RESID 12 (I): HA 3.955 3.955 3.853 0.102 RESID 12 (I): CA 65.732 65.732 65.804 -0.072 RESID 12 (I): CB 39.386 39.386 37.654 1.732 RESID 12 (I): H 7.715 7.715 8.476 -0.761 RESID 13 (N): N 121.587 121.587 118.948 2.639 RESID 13 (N): HA 4.531 4.531 4.539 -0.008 RESID 13 (N): C 178.867 178.867 178.176 0.691 RESID 13 (N): CA 56.429 56.429 56.257 0.172 RESID 13 (N): CB 38.062 38.062 38.046 0.016 RESID 13 (N): H 9.040 9.040 8.529 0.511 RESID 14 (V): N 120.603 120.603 117.730 2.873 RESID 14 (V): HA 3.807 3.807 3.705 0.102 RESID 14 (V): C 177.113 177.113 177.111 0.002 RESID 14 (V): CA 66.508 66.508 66.165 0.343 RESID 14 (V): CB 31.597 31.597 31.286 0.311 RESID 14 (V): H 8.954 8.954 8.211 0.743 RESID 15 (F): N 117.585 117.585 122.355 -4.770 RESID 15 (F): HA 3.459 3.459 4.010 -0.551 RESID 15 (F): C 177.257 177.257 177.170 0.087 RESID 15 (F): CA 62.576 62.576 61.012 1.564 RESID 15 (F): CB 39.052 39.052 38.506 0.546 RESID 15 (F): H 6.956 6.956 8.304 -1.348 RESID 16 (H): N 115.204 115.204 119.839 -4.635 RESID 16 (H): HA 4.839 4.839 3.971 0.868 RESID 16 (H): CA 58.478 58.478 58.934 -0.456 RESID 16 (H): CB 28.920 28.920 29.728 -0.808 RESID 16 (H): H 7.736 7.736 8.593 -0.857 RESID 17 (A): N 123.201 123.201 121.506 1.695 RESID 17 (A): HA 4.036 4.036 3.802 0.234 RESID 17 (A): C 178.867 178.867 179.373 -0.506 RESID 17 (A): CA 54.145 54.145 55.055 -0.910 RESID 17 (A): CB 17.661 17.661 18.042 -0.381 RESID 17 (A): H 8.066 8.066 7.977 0.089 RESID 18 (H): N 113.974 113.974 115.371 -1.397 RESID 18 (H): HA 4.372 4.372 4.220 0.152 RESID 18 (H): C 175.568 175.568 177.303 -1.735 RESID 18 (H): CA 57.413 57.413 57.532 -0.119 RESID 18 (H): CB 32.753 32.753 29.588 3.165 RESID 18 (H): H 7.047 7.047 8.266 -1.219 RESID 19 (S): N 113.745 113.745 116.364 -2.619 RESID 19 (S): HA 3.658 3.658 3.976 -0.318 RESID 19 (S): CA 61.247 61.247 60.445 0.802 RESID 19 (S): CB 61.323 61.323 62.139 -0.816 RESID 19 (S): H 8.470 8.470 7.797 0.673 RESID 20 (G): N 111.711 111.711 108.791 2.920 RESID 20 (G): CA 45.382 45.382 45.625 -0.243 RESID 20 (G): H 7.739 7.739 7.474 0.265 RESID 21 (K): N 122.328 122.328 120.953 1.375 RESID 21 (K): HA 3.914 3.914 3.923 -0.009 RESID 21 (K): C 177.192 177.192 177.186 0.006 RESID 21 (K): CA 59.337 59.337 58.255 1.082 RESID 21 (K): CB 32.688 32.688 32.784 -0.096 RESID 21 (K): H 7.200 7.200 7.535 -0.335 RESID 22 (E): N 115.975 115.975 117.635 -1.660 RESID 22 (E): HA 4.657 4.657 4.394 0.263 RESID 22 (E): C 175.882 175.882 175.278 0.604 RESID 22 (E): CA 54.104 54.104 55.236 -1.132 RESID 22 (E): CB 33.003 33.003 32.788 0.215 RESID 22 (E): H 9.369 9.369 7.774 1.595 RESID 23 (G): CA 45.836 45.836 44.523 1.313 RESID 25 (K): HA 4.276 4.276 3.896 0.380 RESID 25 (K): CA 57.980 57.980 58.858 -0.878 RESID 25 (K): CB 31.208 31.208 32.431 -1.223 RESID 26 (Y): N 119.825 119.825 114.834 4.991 RESID 26 (Y): HA 4.705 4.705 4.783 -0.078 RESID 26 (Y): C 173.696 173.696 175.012 -1.316 RESID 26 (Y): CA 56.180 56.180 57.800 -1.620 RESID 26 (Y): CB 38.049 38.049 37.890 0.159 RESID 26 (Y): H 9.414 9.414 7.888 1.526 RESID 27 (K): N 114.922 114.922 120.102 -5.180 RESID 27 (K): HA 5.120 5.120 4.806 0.314 RESID 27 (K): C 174.678 174.678 173.947 0.731 RESID 27 (K): CA 54.990 54.990 54.939 0.051 RESID 27 (K): CB 38.841 38.841 36.772 2.069 RESID 27 (K): H 7.107 7.107 7.846 -0.739 RESID 28 (L): N 125.976 125.976 126.785 -0.809 RESID 28 (L): HA 5.184 5.184 4.919 0.265 RESID 28 (L): CA 52.775 52.775 52.659 0.116 RESID 28 (L): CB 43.037 43.037 46.144 -3.107 RESID 28 (L): H 9.757 9.757 9.100 0.657 RESID 29 (S): N 121.025 121.025 119.789 1.236 RESID 29 (S): HA 4.558 4.558 5.000 -0.442 RESID 29 (S): C 174.338 174.338 175.396 -1.058 RESID 29 (S): CA 56.208 56.208 55.791 0.417 RESID 29 (S): CB 65.480 65.480 66.127 -0.647 RESID 29 (S): H 9.908 9.908 8.100 1.808 RESID 30 (K): N 120.385 120.385 122.975 -2.590 RESID 30 (K): HA 3.847 3.847 3.855 -0.008 RESID 30 (K): C 177.859 177.859 178.386 -0.527 RESID 30 (K): CA 61.302 61.302 60.969 0.333 RESID 30 (K): CB 32.011 32.011 32.342 -0.331 RESID 30 (K): H 8.845 8.845 9.103 -0.258 RESID 31 (K): N 118.358 118.358 116.708 1.650 RESID 31 (K): HA 3.901 3.901 4.017 -0.116 RESID 31 (K): CA 59.613 59.613 59.148 0.465 RESID 31 (K): CB 32.999 32.999 31.780 1.219 RESID 31 (K): H 7.924 7.924 8.257 -0.333 RESID 32 (E): N 119.355 119.355 120.433 -1.078 RESID 32 (E): HA 3.901 3.901 4.020 -0.119 RESID 32 (E): CA 58.838 58.838 59.068 -0.230 RESID 32 (E): CB 30.663 30.663 29.591 1.072 RESID 32 (E): H 7.502 7.502 7.445 0.057 RESID 33 (L): N 119.533 119.533 117.571 1.962 RESID 33 (L): HA 3.908 3.908 4.365 -0.457 RESID 33 (L): C 177.571 177.571 179.107 -1.536 RESID 33 (L): CA 57.775 57.775 57.983 -0.208 RESID 33 (L): CB 41.489 41.489 41.288 0.202 RESID 33 (L): H 9.076 9.076 8.414 0.662 RESID 34 (K): N 119.251 119.251 119.122 0.129 RESID 34 (K): HA 3.646 3.646 3.952 -0.306 RESID 34 (K): CA 60.583 60.583 59.442 1.141 RESID 34 (K): CB 32.065 32.065 31.950 0.115 RESID 34 (K): H 8.262 8.262 8.357 -0.095 RESID 35 (E): N 117.642 117.642 119.380 -1.738 RESID 35 (E): HA 3.995 3.995 4.123 -0.128 RESID 35 (E): C 178.776 178.776 179.005 -0.229 RESID 35 (E): CA 59.586 59.586 58.805 0.781 RESID 35 (E): CB 28.949 28.949 29.487 -0.538 RESID 35 (E): H 7.742 7.742 7.837 -0.095 RESID 36 (L): N 124.753 124.753 122.991 1.762 RESID 36 (L): HA 2.696 2.696 4.118 -1.422 RESID 36 (L): CA 59.697 59.697 57.711 1.986 RESID 36 (L): CB 41.968 41.968 42.209 -0.241 RESID 36 (L): H 8.304 8.304 8.361 -0.057 RESID 37 (L): N 119.058 119.058 118.032 1.026 RESID 37 (L): HA 3.727 3.727 3.965 -0.238 RESID 37 (L): CA 58.312 58.312 58.173 0.139 RESID 37 (L): CB 41.800 41.800 40.761 1.039 RESID 37 (L): H 8.684 8.684 8.578 0.106 RESID 38 (Q): N 114.728 114.728 116.356 -1.628 RESID 38 (Q): HA 3.941 3.941 4.210 -0.269 RESID 38 (Q): C 177.584 177.584 178.238 -0.654 RESID 38 (Q): CA 58.478 58.478 58.535 -0.057 RESID 38 (Q): CB 29.027 29.027 29.035 -0.008 RESID 38 (Q): H 8.510 8.510 7.640 0.870 RESID 39 (T): N 110.419 110.419 109.795 0.624 RESID 39 (T): HA 4.238 4.238 4.158 0.080 RESID 39 (T): C 176.341 176.341 176.135 0.206 RESID 39 (T): CA 64.874 64.874 64.495 0.379 RESID 39 (T): CB 69.919 69.919 69.271 0.648 RESID 39 (T): H 7.863 7.863 7.914 -0.051 RESID 40 (E): N 117.514 117.514 120.130 -2.616 RESID 40 (E): HA 4.753 4.753 4.453 0.300 RESID 40 (E): C 177.807 177.807 176.751 1.056 RESID 40 (E): CA 56.482 56.482 57.167 -0.685 RESID 40 (E): CB 31.789 31.789 31.062 0.727 RESID 40 (E): H 8.468 8.468 8.364 0.104 RESID 41 (L): N 121.141 121.141 120.938 0.203 RESID 41 (L): HA 5.013 5.013 4.671 0.342 RESID 41 (L): CA 52.830 52.830 54.107 -1.277 RESID 41 (L): CB 43.623 43.623 42.952 0.671 RESID 41 (L): H 7.682 7.682 7.901 -0.219 RESID 42 (S): N 116.557 116.557 117.506 -0.949 RESID 42 (S): HA 4.055 4.055 4.492 -0.437 RESID 42 (S): C 176.537 176.537 176.576 -0.039 RESID 42 (S): CA 61.552 61.552 59.148 2.404 RESID 42 (S): CB 62.783 62.783 64.106 -1.323 RESID 42 (S): H 8.186 8.186 8.694 -0.508 RESID 43 (G): N 111.517 111.517 110.732 0.785 RESID 43 (G): CA 46.047 46.047 46.740 -0.693 RESID 43 (G): H 8.880 8.880 8.747 0.133 RESID 44 (F): N 122.405 122.405 120.066 2.339 RESID 44 (F): HA 4.357 4.357 4.149 0.208 RESID 44 (F): C 176.851 176.851 177.352 -0.501 RESID 44 (F): CA 59.835 59.835 61.289 -1.454 RESID 44 (F): CB 39.620 39.620 38.514 1.106 RESID 44 (F): H 7.972 7.972 7.927 0.045 RESID 45 (L): N 119.444 119.444 118.775 0.669 RESID 45 (L): HA 3.929 3.929 4.166 -0.237 RESID 45 (L): CA 56.263 56.263 56.562 -0.299 RESID 45 (L): CB 41.957 41.957 41.348 0.609 RESID 45 (L): H 8.148 8.148 7.776 0.372 RESID 46 (D): N 120.023 120.023 120.145 -0.122 RESID 46 (D): HA 4.376 4.376 4.408 -0.032 RESID 46 (D): CA 55.682 55.682 56.669 -0.987 RESID 46 (D): CB 40.788 40.788 40.831 -0.043 RESID 46 (D): H 8.307 8.307 8.434 -0.128 RESID 47 (A): N 121.156 121.156 122.014 -0.858 RESID 47 (A): HA 4.156 4.156 4.029 0.127 RESID 47 (A): CA 52.913 52.913 54.528 -1.615 RESID 47 (A): CB 18.654 18.654 18.210 0.444 RESID 47 (A): H 7.606 7.606 7.862 -0.256 RESID 48 (Q): N 116.408 116.408 116.850 -0.442 RESID 48 (Q): HA 4.136 4.136 4.180 -0.044 RESID 48 (Q): C 175.882 175.882 176.694 -0.812 RESID 48 (Q): CA 55.362 55.362 56.354 -0.992 RESID 48 (Q): CB 28.482 28.482 28.897 -0.415 RESID 48 (Q): H 7.665 7.665 7.709 -0.044 RESID 49 (K): HA 4.129 4.129 3.976 0.153 RESID 49 (K): CA 56.706 56.706 57.208 -0.502 RESID 49 (K): CB 32.298 32.298 30.539 1.759 RESID 50 (D): N 118.824 118.824 117.124 1.700 RESID 50 (D): HA 4.548 4.548 4.842 -0.294 RESID 50 (D): CA 53.965 53.965 52.984 0.980 RESID 50 (D): CB 42.035 42.035 43.733 -1.698 RESID 50 (D): H 7.982 7.982 7.823 0.159 RESID 51 (V): N 121.055 121.055 119.225 1.830 RESID 51 (V): HA 3.951 3.951 4.026 -0.075 RESID 51 (V): CA 63.656 63.656 64.879 -1.223 RESID 51 (V): CB 32.000 32.000 31.955 0.045 RESID 51 (V): H 8.231 8.231 8.322 -0.091 RESID 52 (D): N 121.189 121.189 121.967 -0.778 RESID 52 (D): HA 4.759 4.759 4.449 0.310 RESID 52 (D): C 176.367 176.367 178.338 -1.971 RESID 52 (D): CA 53.716 53.716 56.990 -3.274 RESID 52 (D): CB 40.399 40.399 39.508 0.891 RESID 52 (D): H 8.410 8.410 8.706 -0.296 RESID 53 (A): N 123.582 123.582 121.733 1.849 RESID 53 (A): HA 3.932 3.932 4.083 -0.151 RESID 53 (A): C 179.208 179.208 179.502 -0.294 RESID 53 (A): CA 55.267 55.267 55.033 0.234 RESID 53 (A): CB 19.157 19.157 18.352 0.805 RESID 53 (A): H 7.755 7.755 8.204 -0.449 RESID 54 (V): N 116.235 116.235 118.409 -2.174 RESID 54 (V): HA 3.455 3.455 3.666 -0.211 RESID 54 (V): C 176.432 176.432 176.825 -0.393 RESID 54 (V): CA 66.244 66.244 66.599 -0.355 RESID 54 (V): CB 30.764 30.764 31.871 -1.107 RESID 54 (V): H 8.300 8.300 7.610 0.690 RESID 55 (D): N 120.594 120.594 119.456 1.138 RESID 55 (D): HA 4.155 4.155 4.355 -0.200 RESID 55 (D): CA 57.584 57.584 57.687 -0.103 RESID 55 (D): CB 40.830 40.830 40.095 0.735 RESID 55 (D): H 7.684 7.684 7.658 0.026 RESID 56 (K): N 119.178 119.178 120.171 -0.993 RESID 56 (K): HA 3.928 3.928 4.054 -0.126 RESID 56 (K): C 178.697 178.697 179.248 -0.551 RESID 56 (K): CA 59.503 59.503 59.382 0.121 RESID 56 (K): CB 32.290 32.290 32.625 -0.335 RESID 56 (K): H 7.638 7.638 7.952 -0.314 RESID 57 (V): N 119.870 119.870 119.461 0.409 RESID 57 (V): HA 3.724 3.724 3.671 0.053 RESID 57 (V): C 177.558 177.558 178.005 -0.447 RESID 57 (V): CA 65.926 65.926 66.670 -0.744 RESID 57 (V): CB 31.147 31.147 32.007 -0.860 RESID 57 (V): H 7.928 7.928 8.175 -0.247 RESID 58 (M): N 118.736 118.736 117.914 0.822 RESID 58 (M): HA 3.928 3.928 4.161 -0.233 RESID 58 (M): C 177.021 177.021 177.784 -0.763 RESID 58 (M): CA 58.534 58.534 59.081 -0.547 RESID 58 (M): CB 32.065 32.065 32.101 -0.036 RESID 58 (M): H 8.443 8.443 8.334 0.109 RESID 59 (K): N 116.214 116.214 118.362 -2.148 RESID 59 (K): HA 3.968 3.968 4.015 -0.047 RESID 59 (K): C 178.893 178.893 178.578 0.315 RESID 59 (K): CA 58.866 58.866 58.900 -0.034 RESID 59 (K): CB 32.065 32.065 31.683 0.382 RESID 59 (K): H 7.629 7.629 7.679 -0.050 RESID 60 (E): N 117.288 117.288 117.036 0.252 RESID 60 (E): HA 4.035 4.035 4.170 -0.135 RESID 60 (E): C 178.173 178.173 178.436 -0.263 RESID 60 (E): CA 58.229 58.229 58.360 -0.131 RESID 60 (E): CB 29.806 29.806 29.572 0.234 RESID 60 (E): H 7.599 7.599 7.528 0.071 RESID 61 (L): N 116.163 116.163 118.852 -2.689 RESID 61 (L): HA 4.370 4.370 4.181 0.189 RESID 61 (L): C 178.893 178.893 178.048 0.845 RESID 61 (L): CA 55.239 55.239 56.386 -1.147 RESID 61 (L): CB 43.941 43.941 42.182 1.759 RESID 61 (L): H 8.060 8.060 7.320 0.740 RESID 62 (D): N 116.934 116.934 118.563 -1.629 RESID 62 (D): HA 4.666 4.666 4.934 -0.268 RESID 62 (D): CA 53.245 53.245 53.798 -0.553 RESID 62 (D): CB 39.009 39.009 39.728 -0.719 RESID 62 (D): H 8.012 8.012 8.098 -0.086 RESID 63 (E): N 129.388 129.388 125.295 4.093 RESID 63 (E): HA 4.022 4.022 4.007 0.015 RESID 63 (E): C 177.519 177.519 177.776 -0.257 RESID 63 (E): CA 58.672 58.672 58.663 0.009 RESID 63 (E): CB 30.507 30.507 29.912 0.595 RESID 63 (E): H 8.356 8.356 8.563 -0.207 RESID 64 (N): N 112.751 112.751 116.442 -3.691 RESID 64 (N): HA 4.733 4.733 4.518 0.215 RESID 64 (N): C 176.498 176.498 176.211 0.287 RESID 64 (N): CA 51.889 51.889 54.327 -2.438 RESID 64 (N): CB 37.172 37.172 39.255 -2.083 RESID 64 (N): H 7.997 7.997 7.836 0.161 RESID 65 (G): N 109.265 109.265 107.520 1.745 RESID 65 (G): CA 47.403 47.403 45.342 2.061 RESID 65 (G): H 7.552 7.552 8.249 -0.697 RESID 66 (D): N 119.331 119.331 120.735 -1.404 RESID 66 (D): HA 4.532 4.532 4.668 -0.136 RESID 66 (D): CA 53.190 53.190 52.381 0.809 RESID 66 (D): CB 40.243 40.243 40.379 -0.136 RESID 66 (D): H 8.124 8.124 7.988 0.136 RESID 67 (G): N 113.348 113.348 108.580 4.768 RESID 67 (G): CA 45.604 45.604 46.020 -0.416 RESID 67 (G): H 10.285 10.285 9.056 1.229 RESID 68 (E): N 117.060 117.060 119.989 -2.929 RESID 68 (E): HA 4.801 4.801 4.604 0.197 RESID 68 (E): C 175.176 175.176 175.065 0.111 RESID 68 (E): CA 54.510 54.510 54.745 -0.235 RESID 68 (E): CB 36.223 36.223 32.908 3.315 RESID 68 (E): H 7.732 7.732 8.776 -1.044 RESID 69 (V): N 125.264 125.264 124.985 0.279 RESID 69 (V): HA 5.240 5.240 4.759 0.481 RESID 69 (V): C 175.961 175.961 175.016 0.945 RESID 69 (V): CA 61.144 61.144 61.426 -0.282 RESID 69 (V): CB 33.685 33.685 33.568 0.117 RESID 69 (V): H 9.392 9.392 8.852 0.540 RESID 70 (D): N 129.378 129.378 125.678 3.700 RESID 70 (D): HA 5.161 5.161 4.926 0.235 RESID 70 (D): C 175.032 175.032 176.599 -1.567 RESID 70 (D): CA 52.415 52.415 52.317 0.098 RESID 70 (D): CB 41.839 41.839 42.803 -0.965 RESID 70 (D): H 9.112 9.112 8.715 0.397 RESID 71 (F): N 118.452 118.452 120.764 -2.312 RESID 71 (F): HA 2.913 2.913 3.294 -0.381 RESID 71 (F): C 176.576 176.576 176.939 -0.363 RESID 71 (F): CA 63.434 63.434 61.023 2.411 RESID 71 (F): CB 39.231 39.231 38.874 0.357 RESID 71 (F): H 8.948 8.948 9.036 -0.088 RESID 72 (Q): N 116.934 116.934 118.381 -1.447 RESID 72 (Q): HA 3.688 3.688 3.849 -0.161 RESID 72 (Q): C 178.056 178.056 178.338 -0.282 RESID 72 (Q): CA 59.593 59.593 59.417 0.176 RESID 72 (Q): CB 28.164 28.164 28.148 0.016 RESID 72 (Q): H 8.012 8.012 8.406 -0.394 RESID 73 (E): N 120.208 120.208 120.696 -0.488 RESID 73 (E): HA 4.066 4.066 4.050 0.016 RESID 73 (E): CA 58.506 58.506 59.650 -1.144 RESID 73 (E): CB 30.117 30.117 29.790 0.327 RESID 73 (E): H 8.308 8.308 9.667 -1.359 RESID 74 (Y): N 121.623 121.623 121.578 0.045 RESID 74 (Y): HA 4.089 4.089 4.264 -0.175 RESID 74 (Y): C 176.485 176.485 177.575 -1.090 RESID 74 (Y): CA 59.475 59.475 61.774 -2.299 RESID 74 (Y): CB 38.006 38.006 38.868 -0.862 RESID 74 (Y): H 8.339 8.339 8.553 -0.214 RESID 75 (V): N 120.827 120.827 119.630 1.197 RESID 75 (V): HA 2.874 2.874 3.650 -0.776 RESID 75 (V): C 176.563 176.563 177.694 -1.131 RESID 75 (V): CA 66.354 66.354 66.985 -0.631 RESID 75 (V): CB 30.651 30.651 31.992 -1.341 RESID 75 (V): H 8.088 8.088 8.508 -0.420 RESID 76 (V): N 120.216 120.216 118.411 1.805 RESID 76 (V): HA 3.415 3.415 3.715 -0.300 RESID 76 (V): C 178.645 178.645 177.628 1.017 RESID 76 (V): CA 66.858 66.858 65.754 1.104 RESID 76 (V): CB 31.300 31.300 30.513 0.787 RESID 76 (V): H 7.132 7.132 8.076 -0.944 RESID 77 (L): N 120.900 120.900 122.129 -1.229 RESID 77 (L): HA 4.028 4.028 3.910 0.118 RESID 77 (L): C 177.362 177.362 178.306 -0.944 RESID 77 (L): CA 57.675 57.675 58.351 -0.676 RESID 77 (L): CB 40.555 40.555 41.587 -1.032 RESID 77 (L): H 6.860 6.860 7.886 -1.026 RESID 78 (V): N 116.991 116.991 115.918 1.073 RESID 78 (V): HA 3.123 3.123 3.491 -0.368 RESID 78 (V): C 179.142 179.142 177.895 1.247 RESID 78 (V): CA 66.828 66.828 65.799 1.029 RESID 78 (V): CB 31.301 31.301 30.338 0.963 RESID 78 (V): H 7.519 7.519 7.964 -0.445 RESID 79 (A): N 124.679 124.679 123.837 0.842 RESID 79 (A): HA 3.687 3.687 3.975 -0.288 RESID 79 (A): C 178.213 178.213 179.050 -0.837 RESID 79 (A): CA 56.008 56.008 55.004 1.004 RESID 79 (A): CB 17.817 17.817 18.289 -0.472 RESID 79 (A): H 8.964 8.964 8.203 0.761 RESID 80 (A): N 120.376 120.376 121.453 -1.077 RESID 80 (A): HA 4.034 4.034 4.068 -0.034 RESID 80 (A): C 181.852 181.852 179.645 2.207 RESID 80 (A): CA 55.283 55.283 54.993 0.290 RESID 80 (A): CB 17.800 17.800 18.344 -0.544 RESID 80 (A): H 7.794 7.794 8.412 -0.618 RESID 81 (L): N 119.275 119.275 118.603 0.672 RESID 81 (L): HA 4.040 4.040 4.010 0.030 RESID 81 (L): C 179.168 179.168 179.334 -0.166 RESID 81 (L): CA 57.345 57.345 58.052 -0.707 RESID 81 (L): CB 41.645 41.645 41.016 0.630 RESID 81 (L): H 8.494 8.494 8.319 0.175 RESID 82 (T): N 119.781 119.781 116.426 3.355 RESID 82 (T): HA 3.800 3.800 3.894 -0.094 RESID 82 (T): CA 68.473 68.473 66.414 2.059 RESID 82 (T): CB 67.796 67.796 68.135 -0.339 RESID 82 (T): H 8.418 8.418 7.881 0.537 RESID 83 (V): N 122.419 122.419 121.558 0.861 RESID 83 (V): HA 3.702 3.702 3.732 -0.030 RESID 83 (V): C 177.781 177.781 176.898 0.883 RESID 83 (V): CA 67.311 67.311 65.982 1.329 RESID 83 (V): CB 31.675 31.675 31.488 0.188 RESID 83 (V): H 8.164 8.164 8.079 0.085 RESID 84 (A): N 121.470 121.470 121.683 -0.213 RESID 84 (A): HA 4.148 4.148 4.102 0.046 RESID 84 (A): C 180.032 180.032 179.596 0.436 RESID 84 (A): CA 55.105 55.105 55.188 -0.083 RESID 84 (A): CB 17.798 17.798 17.805 -0.007 RESID 84 (A): H 7.877 7.877 8.341 -0.464 RESID 85 (C): N 117.473 117.473 119.354 -1.881 RESID 85 (C): HA 4.424 4.424 4.385 0.039 RESID 85 (C): C 176.092 176.092 176.804 -0.712 RESID 85 (C): CA 57.980 57.980 62.770 -4.790 RESID 85 (C): CB 40.555 40.555 26.227 14.328 RESID 85 (C): H 8.370 8.370 8.258 0.112 RESID 86 (N): N 119.886 119.886 119.233 0.653 RESID 86 (N): HA 4.236 4.236 4.473 -0.237 RESID 86 (N): CA 57.260 57.260 56.990 0.270 RESID 86 (N): CB 39.678 39.678 38.445 1.233 RESID 87 (N): N 117.136 117.136 118.804 -1.668 RESID 87 (N): HA 4.400 4.400 4.593 -0.193 RESID 87 (N): CA 55.032 55.032 55.873 -0.841 RESID 87 (N): CB 37.829 37.829 38.402 -0.573 RESID 87 (N): H 8.136 8.136 8.358 -0.222 RESID 88 (F): N 119.001 119.001 121.093 -2.092 RESID 88 (F): HA 4.290 4.290 4.211 0.079 RESID 88 (F): CA 59.697 59.697 61.675 -1.978 RESID 88 (F): CB 39.206 39.206 39.176 0.030 RESID 88 (F): H 7.865 7.865 8.067 -0.202 RESID 89 (F): N 118.050 118.050 118.596 -0.546 RESID 89 (F): HA 4.210 4.210 4.149 0.061 RESID 89 (F): CA 59.500 59.500 60.884 -1.384 RESID 89 (F): CB 39.487 39.487 39.880 -0.393 RESID 89 (F): H 7.924 7.924 8.146 -0.222 RESID 90 (W): N 119.104 119.104 120.024 -0.920 RESID 90 (W): HA 4.476 4.476 4.421 0.055 RESID 90 (W): CA 57.688 57.688 58.719 -1.032 RESID 90 (W): CB 29.494 29.494 30.443 -0.949 RESID 90 (W): H 7.848 7.848 8.160 -0.312 RESID 91 (E): N 120.457 120.457 118.295 2.162 RESID 91 (E): HA 4.129 4.129 4.457 -0.328 RESID 91 (E): CA 57.039 57.039 55.715 1.324 RESID 91 (E): CB 30.033 30.033 30.984 -0.951 RESID 91 (E): H 7.816 7.816 7.997 -0.181 RESID 92 (N): N 125.418 125.418 121.784 3.634 RESID 92 (N): HA 4.410 4.410 4.269 0.141 RESID 92 (N): CA 54.731 54.731 55.129 -0.398 RESID 92 (N): CB 41.074 41.074 38.726 2.348 RESID 92 (N): H 7.846 7.846 8.611 -0.765 N HA C CA CB H RESID 3 (E): 1.663 0.047 0.553 1.038 0.007 0.507 RESID 4 (L): -0.176 0.099 ----- 0.534 0.760 0.756 RESID 5 (E): 0.326 -0.047 0.362 0.660 -0.085 0.475 RESID 6 (T): 0.016 -0.030 ----- -0.191 0.194 0.254 RESID 7 (A): 1.534 0.092 ----- 0.514 -0.194 -0.005 RESID 8 (M): -1.024 -0.167 -0.984 1.070 1.494 0.034 RESID 9 (E): -1.240 -0.110 -0.265 0.010 -0.211 -0.531 RESID 10 (T): 0.750 -0.016 ----- 0.600 -0.495 0.232 RESID 11 (L): -2.141 -0.164 1.555 0.868 0.260 -0.122 RESID 12 (I): -0.714 0.102 ----- -0.072 1.732 -0.761 RESID 13 (N): 2.639 -0.008 0.691 0.172 0.016 0.511 RESID 14 (V): 2.873 0.102 0.002 0.343 0.311 0.743 RESID 15 (F): -4.770 -0.551 0.087 1.564 0.546 -1.348 RESID 16 (H): -4.635 0.868 ----- -0.456 -0.808 -0.857 RESID 17 (A): 1.695 0.234 -0.506 -0.910 -0.381 0.089 RESID 18 (H): -1.397 0.152 -1.735 -0.119 3.165 -1.219 RESID 19 (S): -2.619 -0.318 ----- 0.802 -0.816 0.673 RESID 20 (G): 2.920 ----- ----- -0.243 ----- 0.265 RESID 21 (K): 1.375 -0.009 0.006 1.082 -0.096 -0.335 RESID 22 (E): -1.660 0.263 0.604 -1.132 0.215 1.595 RESID 23 (G): ----- ----- ----- 1.313 ----- ----- RESID 25 (K): ----- 0.380 ----- -0.878 -1.223 ----- RESID 26 (Y): 4.991 -0.078 -1.316 -1.620 0.159 1.526 RESID 27 (K): -5.180 0.314 0.731 0.051 2.069 -0.739 RESID 28 (L): -0.809 0.265 ----- 0.116 -3.107 0.657 RESID 29 (S): 1.236 -0.442 -1.058 0.417 -0.647 1.808 RESID 30 (K): -2.590 -0.008 -0.527 0.333 -0.331 -0.258 RESID 31 (K): 1.650 -0.116 ----- 0.465 1.219 -0.333 RESID 32 (E): -1.078 -0.119 ----- -0.230 1.072 0.057 RESID 33 (L): 1.962 -0.457 -1.536 -0.208 0.202 0.662 RESID 34 (K): 0.129 -0.306 ----- 1.141 0.115 -0.095 RESID 35 (E): -1.738 -0.128 -0.229 0.781 -0.538 -0.095 RESID 36 (L): 1.762 -1.422 ----- 1.986 -0.241 -0.057 RESID 37 (L): 1.026 -0.238 ----- 0.139 1.039 0.106 RESID 38 (Q): -1.628 -0.269 -0.654 -0.057 -0.008 0.870 RESID 39 (T): 0.624 0.080 0.206 0.379 0.648 -0.051 RESID 40 (E): -2.616 0.300 1.056 -0.685 0.727 0.104 RESID 41 (L): 0.203 0.342 ----- -1.277 0.671 -0.219 RESID 42 (S): -0.949 -0.437 -0.039 2.404 -1.323 -0.508 RESID 43 (G): 0.785 ----- ----- -0.693 ----- 0.133 RESID 44 (F): 2.339 0.208 -0.501 -1.454 1.106 0.045 RESID 45 (L): 0.669 -0.237 ----- -0.299 0.609 0.372 RESID 46 (D): -0.122 -0.032 ----- -0.987 -0.043 -0.128 RESID 47 (A): -0.858 0.127 ----- -1.615 0.444 -0.256 RESID 48 (Q): -0.442 -0.044 -0.812 -0.992 -0.415 -0.044 RESID 49 (K): ----- 0.153 ----- -0.502 1.759 ----- RESID 50 (D): 1.700 -0.294 ----- 0.980 -1.698 0.159 RESID 51 (V): 1.830 -0.075 ----- -1.223 0.045 -0.091 RESID 52 (D): -0.778 0.310 -1.971 -3.274 0.891 -0.296 RESID 53 (A): 1.849 -0.151 -0.294 0.234 0.805 -0.449 RESID 54 (V): -2.174 -0.211 -0.393 -0.355 -1.107 0.690 RESID 55 (D): 1.138 -0.200 ----- -0.103 0.735 0.026 RESID 56 (K): -0.993 -0.126 -0.551 0.121 -0.335 -0.314 RESID 57 (V): 0.409 0.053 -0.447 -0.744 -0.860 -0.247 RESID 58 (M): 0.822 -0.233 -0.763 -0.547 -0.036 0.109 RESID 59 (K): -2.148 -0.047 0.315 -0.034 0.382 -0.050 RESID 60 (E): 0.252 -0.135 -0.263 -0.131 0.234 0.071 RESID 61 (L): -2.689 0.189 0.845 -1.147 1.759 0.740 RESID 62 (D): -1.629 -0.268 ----- -0.553 -0.719 -0.086 RESID 63 (E): 4.093 0.015 -0.257 0.009 0.595 -0.207 RESID 64 (N): -3.691 0.215 0.287 -2.438 -2.083 0.161 RESID 65 (G): 1.745 ----- ----- 2.061 ----- -0.697 RESID 66 (D): -1.404 -0.136 ----- 0.809 -0.136 0.136 RESID 67 (G): 4.768 ----- ----- -0.416 ----- 1.229 RESID 68 (E): -2.929 0.197 0.111 -0.235 3.315 -1.044 RESID 69 (V): 0.279 0.481 0.945 -0.282 0.117 0.540 RESID 70 (D): 3.700 0.235 -1.567 0.098 -0.965 0.397 RESID 71 (F): -2.312 -0.381 -0.363 2.411 0.357 -0.088 RESID 72 (Q): -1.447 -0.161 -0.282 0.176 0.016 -0.394 RESID 73 (E): -0.488 0.016 ----- -1.144 0.327 -1.359 RESID 74 (Y): 0.045 -0.175 -1.090 -2.299 -0.862 -0.214 RESID 75 (V): 1.197 -0.776 -1.131 -0.631 -1.341 -0.420 RESID 76 (V): 1.805 -0.300 1.017 1.104 0.787 -0.944 RESID 77 (L): -1.229 0.118 -0.944 -0.676 -1.032 -1.026 RESID 78 (V): 1.073 -0.368 1.247 1.029 0.963 -0.445 RESID 79 (A): 0.842 -0.288 -0.837 1.004 -0.472 0.761 RESID 80 (A): -1.077 -0.034 2.207 0.290 -0.544 -0.618 RESID 81 (L): 0.672 0.030 -0.166 -0.707 0.630 0.175 RESID 82 (T): 3.355 -0.094 ----- 2.059 -0.339 0.537 RESID 83 (V): 0.861 -0.030 0.883 1.329 0.188 0.085 RESID 84 (A): -0.213 0.046 0.436 -0.083 -0.007 -0.464 RESID 85 (C): -1.881 0.039 -0.712 -4.790 14.328 0.112 RESID 86 (N): 0.653 -0.237 ----- 0.270 1.233 ----- RESID 87 (N): -1.668 -0.193 ----- -0.841 -0.573 -0.222 RESID 88 (F): -2.092 0.079 ----- -1.978 0.030 -0.202 RESID 89 (F): -0.546 0.061 ----- -1.384 -0.393 -0.222 RESID 90 (W): -0.920 0.055 ----- -1.032 -0.949 -0.312 RESID 91 (E): 2.162 -0.328 ----- 1.324 -0.951 -0.181 RESID 92 (N): 3.634 0.141 ----- -0.398 2.348 -0.765 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 86 Average Difference: -0.016 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 95 Average Difference: 0.019 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 51 Average Difference: 0.158 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 90 Average Difference: 0.081 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 85 Average Difference: -0.266 +/- 1.864 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 85 Average Difference: 0.011 +/- 0.603 ppm