For BMRB entry 25284: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.495 -0.216 RESID 2 (A): C 173.785 173.785 177.179 -3.394 RESID 2 (A): CA 52.136 52.136 51.783 0.353 RESID 2 (A): CB 20.083 20.083 18.736 1.347 RESID 3 (T): N 117.799 117.799 121.007 -3.208 RESID 3 (T): HA 4.398 4.398 4.291 0.107 RESID 3 (T): C 172.979 172.979 173.802 -0.823 RESID 3 (T): CA 62.907 62.907 61.211 1.696 RESID 3 (T): CB 70.082 70.082 68.700 1.382 RESID 3 (T): H 8.703 8.703 8.630 0.073 RESID 4 (L): N 124.656 124.656 127.377 -2.721 RESID 4 (L): HA 4.373 4.373 4.039 0.334 RESID 4 (L): C 177.215 177.215 175.778 1.437 RESID 4 (L): CA 54.852 54.852 55.449 -0.597 RESID 4 (L): CB 42.864 42.864 42.500 0.364 RESID 4 (L): H 8.155 8.155 7.951 0.204 RESID 5 (L): N 124.772 124.772 129.411 -4.639 RESID 5 (L): HA 4.530 4.530 4.237 0.293 RESID 5 (L): C 177.915 177.915 176.593 1.322 RESID 5 (L): CA 55.564 55.564 54.815 0.749 RESID 5 (L): CB 42.806 42.806 41.894 0.912 RESID 5 (L): H 9.421 9.421 8.687 0.734 RESID 6 (T): N 115.077 115.077 117.308 -2.231 RESID 6 (T): HA 4.745 4.745 4.682 0.063 RESID 6 (T): C 175.958 175.958 175.552 0.406 RESID 6 (T): CA 60.159 60.159 60.438 -0.279 RESID 6 (T): CB 72.442 72.442 70.718 1.724 RESID 6 (T): H 9.006 9.006 9.317 -0.311 RESID 7 (T): N 115.895 115.895 115.495 0.400 RESID 7 (T): HA 3.867 3.867 4.069 -0.202 RESID 7 (T): C 176.622 176.622 176.487 0.135 RESID 7 (T): CA 67.331 67.331 67.240 0.091 RESID 7 (T): CB 68.496 68.496 68.147 0.349 RESID 7 (T): H 8.864 8.864 8.610 0.254 RESID 8 (D): N 120.253 120.253 120.682 -0.429 RESID 8 (D): HA 4.629 4.629 4.476 0.153 RESID 8 (D): C 178.593 178.593 178.053 0.540 RESID 8 (D): CA 57.740 57.740 58.438 -0.698 RESID 8 (D): CB 41.273 41.273 40.421 0.852 RESID 8 (D): H 8.289 8.289 8.558 -0.269 RESID 9 (D): N 120.653 120.653 120.441 0.212 RESID 9 (D): HA 4.560 4.560 4.498 0.062 RESID 9 (D): C 179.465 179.465 178.529 0.936 RESID 9 (D): CA 57.608 57.608 57.241 0.367 RESID 9 (D): CB 41.559 41.559 40.999 0.560 RESID 9 (D): H 7.916 7.916 7.651 0.265 RESID 10 (L): N 121.585 121.585 121.642 -0.057 RESID 10 (L): HA 4.216 4.216 4.158 0.058 RESID 10 (L): C 177.517 177.517 178.289 -0.772 RESID 10 (L): CA 58.031 58.031 57.801 0.230 RESID 10 (L): CB 42.146 42.146 42.159 -0.013 RESID 10 (L): H 8.086 8.086 8.320 -0.234 RESID 11 (R): N 120.099 120.099 118.485 1.614 RESID 11 (R): HA 3.514 3.514 3.681 -0.167 RESID 11 (R): C 177.769 177.769 178.398 -0.629 RESID 11 (R): CA 60.715 60.715 59.588 1.127 RESID 11 (R): CB 30.775 30.775 30.044 0.731 RESID 11 (R): H 8.852 8.852 8.350 0.502 RESID 12 (R): N 115.840 115.840 118.541 -2.701 RESID 12 (R): HA 4.032 4.032 4.129 -0.097 RESID 12 (R): C 178.492 178.492 178.182 0.310 RESID 12 (R): CA 59.592 59.592 58.986 0.606 RESID 12 (R): CB 30.583 30.583 30.244 0.339 RESID 12 (R): H 7.996 7.996 7.321 0.675 RESID 13 (A): N 120.184 120.184 122.784 -2.600 RESID 13 (A): HA 4.401 4.401 4.175 0.226 RESID 13 (A): C 180.114 180.114 179.762 0.352 RESID 13 (A): CA 54.938 54.938 55.030 -0.092 RESID 13 (A): CB 18.756 18.756 18.466 0.290 RESID 13 (A): H 7.705 7.705 8.330 -0.625 RESID 14 (L): N 119.427 119.427 118.926 0.501 RESID 14 (L): HA 4.424 4.424 4.184 0.240 RESID 14 (L): C 179.766 179.766 179.225 0.541 RESID 14 (L): CA 57.568 57.568 58.226 -0.658 RESID 14 (L): CB 42.039 42.039 41.898 0.141 RESID 14 (L): H 8.424 8.424 8.441 -0.017 RESID 15 (V): N 121.004 121.004 119.099 1.905 RESID 15 (V): HA 3.920 3.920 3.912 0.008 RESID 15 (V): C 179.014 179.014 178.575 0.439 RESID 15 (V): CA 66.259 66.259 65.996 0.263 RESID 15 (V): CB 32.137 32.137 31.634 0.503 RESID 15 (V): H 8.519 8.519 7.652 0.867 RESID 16 (E): N 119.984 119.984 119.040 0.944 RESID 16 (E): HA 4.206 4.206 4.263 -0.057 RESID 16 (E): C 178.547 178.547 176.993 1.554 RESID 16 (E): CA 59.042 59.042 57.967 1.075 RESID 16 (E): CB 29.692 29.692 28.998 0.694 RESID 16 (E): H 8.218 8.218 7.942 0.276 RESID 17 (S): N 113.928 113.928 113.901 0.027 RESID 17 (S): HA 4.577 4.577 4.573 0.004 RESID 17 (S): C 174.273 174.273 172.536 1.737 RESID 17 (S): CA 59.940 59.940 58.319 1.621 RESID 17 (S): CB 64.378 64.378 64.513 -0.135 RESID 17 (S): H 7.798 7.798 7.614 0.184 RESID 18 (A): N 123.357 123.357 122.821 0.536 RESID 18 (A): HA 4.347 4.347 4.691 -0.344 RESID 18 (A): C 178.292 178.292 176.424 1.868 RESID 18 (A): CA 52.991 52.991 50.915 2.076 RESID 18 (A): CB 19.965 19.965 20.654 -0.688 RESID 18 (A): H 7.813 7.813 7.215 0.598 RESID 19 (G): N 107.711 107.711 109.882 -2.171 RESID 19 (G): C 174.440 174.440 174.968 -0.528 RESID 19 (G): CA 45.650 45.650 45.953 -0.303 RESID 19 (G): H 8.256 8.256 8.787 -0.531 RESID 20 (E): N 120.763 120.763 120.836 -0.073 RESID 20 (E): HA 4.477 4.477 4.323 0.154 RESID 20 (E): C 176.905 176.905 176.238 0.667 RESID 20 (E): CA 56.896 56.896 56.495 0.401 RESID 20 (E): CB 30.160 30.160 29.166 0.994 RESID 20 (E): H 8.508 8.508 8.458 0.050 RESID 21 (T): N 114.316 114.316 118.584 -4.268 RESID 21 (T): HA 4.529 4.529 4.321 0.208 RESID 21 (T): C 174.564 174.564 172.824 1.740 RESID 21 (T): CA 61.942 61.942 61.702 0.240 RESID 21 (T): CB 70.323 70.323 68.149 2.174 RESID 21 (T): H 8.258 8.258 7.759 0.499 RESID 22 (D): N 122.479 122.479 123.315 -0.836 RESID 22 (D): HA 4.728 4.728 4.692 0.036 RESID 22 (D): C 176.913 176.913 176.614 0.299 RESID 22 (D): CA 54.806 54.806 53.815 0.991 RESID 22 (D): CB 41.144 41.144 41.919 -0.775 RESID 22 (D): H 8.506 8.506 7.746 0.760 RESID 23 (G): N 109.608 109.608 112.768 -3.160 RESID 23 (G): C 174.806 174.806 174.571 0.235 RESID 23 (G): CA 45.969 45.969 44.966 1.003 RESID 23 (G): H 8.503 8.503 8.787 -0.284 RESID 24 (T): N 116.205 116.205 112.129 4.076 RESID 24 (T): HA 4.333 4.333 4.396 -0.063 RESID 24 (T): C 174.247 174.247 173.582 0.665 RESID 24 (T): CA 63.240 63.240 60.941 2.299 RESID 24 (T): CB 70.056 70.056 69.898 0.158 RESID 24 (T): H 8.152 8.152 7.581 0.571 RESID 25 (D): N 124.096 124.096 120.757 3.339 RESID 25 (D): HA 4.718 4.718 4.703 0.015 RESID 25 (D): C 176.223 176.223 174.616 1.607 RESID 25 (D): CA 54.536 54.536 53.913 0.623 RESID 25 (D): CB 41.163 41.163 42.044 -0.881 RESID 25 (D): H 8.620 8.620 8.598 0.022 RESID 26 (L): N 123.934 123.934 125.255 -1.321 RESID 26 (L): HA 4.365 4.365 4.535 -0.170 RESID 26 (L): C 176.356 176.356 175.945 0.411 RESID 26 (L): CA 54.374 54.374 54.360 0.014 RESID 26 (L): CB 41.235 41.235 42.792 -1.557 RESID 26 (L): H 8.482 8.482 8.610 -0.128 RESID 27 (S): N 115.330 115.330 114.942 0.388 RESID 27 (S): HA 4.300 4.300 4.648 -0.348 RESID 27 (S): C 175.077 175.077 175.946 -0.869 RESID 27 (S): CA 59.917 59.917 58.721 1.196 RESID 27 (S): CB 64.229 64.229 64.410 -0.181 RESID 27 (S): H 8.214 8.214 8.068 0.146 RESID 28 (G): N 111.630 111.630 111.343 0.287 RESID 28 (G): C 174.303 174.303 173.309 0.994 RESID 28 (G): CA 45.500 45.500 44.465 1.034 RESID 28 (G): H 8.592 8.592 8.229 0.363 RESID 29 (D): N 123.552 123.552 120.602 2.950 RESID 29 (D): HA 4.851 4.851 4.359 0.492 RESID 29 (D): C 176.494 176.494 175.742 0.752 RESID 29 (D): CA 54.312 54.312 54.780 -0.468 RESID 29 (D): CB 39.771 39.771 40.781 -1.010 RESID 29 (D): H 8.690 8.690 7.855 0.835 RESID 30 (F): N 122.578 122.578 120.229 2.349 RESID 30 (F): HA 4.764 4.764 4.556 0.208 RESID 30 (F): C 175.529 175.529 175.643 -0.114 RESID 30 (F): CA 57.493 57.493 57.197 0.296 RESID 30 (F): CB 40.639 40.639 38.781 1.858 RESID 30 (F): H 8.076 8.076 8.274 -0.198 RESID 31 (L): N 119.188 119.188 122.561 -3.373 RESID 31 (L): HA 3.302 3.302 3.577 -0.275 RESID 31 (L): C 176.503 176.503 176.253 0.250 RESID 31 (L): CA 57.940 57.940 57.052 0.888 RESID 31 (L): CB 42.218 42.218 41.735 0.483 RESID 31 (L): H 7.535 7.535 7.485 0.050 RESID 32 (D): N 112.101 112.101 117.034 -4.933 RESID 32 (D): HA 5.047 5.047 4.614 0.433 RESID 32 (D): C 176.064 176.064 175.614 0.450 RESID 32 (D): CA 53.755 53.755 54.380 -0.625 RESID 32 (D): CB 41.824 41.824 41.848 -0.024 RESID 32 (D): H 8.087 8.087 7.595 0.492 RESID 33 (L): N 122.380 122.380 121.795 0.585 RESID 33 (L): HA 4.309 4.309 4.377 -0.068 RESID 33 (L): C 174.879 174.879 174.970 -0.091 RESID 33 (L): CA 54.566 54.566 54.422 0.144 RESID 33 (L): CB 42.528 42.528 44.245 -1.717 RESID 33 (L): H 7.222 7.222 7.250 -0.028 RESID 34 (R): N 116.439 116.439 118.754 -2.315 RESID 34 (R): HA 4.725 4.725 4.722 0.003 RESID 34 (R): C 179.778 179.778 178.091 1.687 RESID 34 (R): CA 55.536 55.536 54.761 0.775 RESID 34 (R): CB 30.173 30.173 31.297 -1.124 RESID 34 (R): H 8.487 8.487 8.486 0.001 RESID 35 (F): N 123.548 123.548 121.544 2.004 RESID 35 (F): HA 4.385 4.385 4.100 0.285 RESID 35 (F): C 178.776 178.776 177.446 1.330 RESID 35 (F): CA 63.121 63.121 62.989 0.132 RESID 35 (F): CB 37.967 37.967 38.546 -0.579 RESID 35 (F): H 8.455 8.455 8.650 -0.195 RESID 36 (E): N 117.380 117.380 117.465 -0.085 RESID 36 (E): HA 4.358 4.358 4.120 0.238 RESID 36 (E): C 178.612 178.612 177.818 0.794 RESID 36 (E): CA 59.145 59.145 58.696 0.449 RESID 36 (E): CB 29.301 29.301 28.947 0.354 RESID 36 (E): H 9.560 9.560 8.791 0.769 RESID 37 (D): N 118.596 118.596 120.059 -1.463 RESID 37 (D): HA 4.810 4.810 4.570 0.240 RESID 37 (D): C 177.993 177.993 177.870 0.123 RESID 37 (D): CA 56.474 56.474 56.364 0.111 RESID 37 (D): CB 41.411 41.411 41.314 0.097 RESID 37 (D): H 7.546 7.546 7.935 -0.389 RESID 38 (I): N 113.080 113.080 111.963 1.117 RESID 38 (I): HA 4.663 4.663 4.390 0.273 RESID 38 (I): C 176.140 176.140 175.985 0.155 RESID 38 (I): CA 62.038 62.038 60.926 1.112 RESID 38 (I): CB 38.755 38.755 37.481 1.274 RESID 38 (I): H 7.725 7.725 7.512 0.213 RESID 39 (G): N 107.376 107.376 108.250 -0.874 RESID 39 (G): C 174.497 174.497 174.262 0.235 RESID 39 (G): CA 46.580 46.580 45.876 0.704 RESID 39 (G): H 7.736 7.736 7.467 0.269 RESID 40 (Y): N 121.883 121.883 119.975 1.908 RESID 40 (Y): HA 4.583 4.583 4.586 -0.003 RESID 40 (Y): C 174.479 174.479 175.406 -0.927 RESID 40 (Y): CA 58.153 58.153 58.903 -0.750 RESID 40 (Y): CB 40.535 40.535 39.597 0.938 RESID 40 (Y): H 8.059 8.059 8.595 -0.536 RESID 41 (D): N 124.021 124.021 123.126 0.895 RESID 41 (D): HA 4.739 4.739 4.650 0.089 RESID 41 (D): C 175.831 175.831 177.170 -1.339 RESID 41 (D): CA 52.669 52.669 53.993 -1.324 RESID 41 (D): CB 42.015 42.015 43.210 -1.195 RESID 41 (D): H 7.992 7.992 8.445 -0.453 RESID 42 (S): N 114.198 114.198 116.158 -1.960 RESID 42 (S): HA 4.272 4.272 4.378 -0.106 RESID 42 (S): C 176.102 176.102 176.788 -0.686 RESID 42 (S): CA 60.657 60.657 60.651 0.006 RESID 42 (S): CB 66.110 66.110 63.282 2.828 RESID 43 (L): N 124.254 124.254 121.246 3.008 RESID 43 (L): HA 4.269 4.269 4.183 0.086 RESID 43 (L): C 179.140 179.140 178.243 0.897 RESID 43 (L): CA 58.567 58.567 57.385 1.182 RESID 43 (L): CB 41.178 41.178 41.652 -0.474 RESID 43 (L): H 7.792 7.792 8.779 -0.987 RESID 44 (A): N 123.473 123.473 121.967 1.506 RESID 44 (A): HA 4.318 4.318 4.073 0.245 RESID 44 (A): C 181.903 181.903 179.714 2.189 RESID 44 (A): CA 55.068 55.068 54.973 0.095 RESID 44 (A): CB 18.556 18.556 18.377 0.179 RESID 44 (A): H 8.140 8.140 7.916 0.224 RESID 45 (L): N 121.524 121.524 119.791 1.733 RESID 45 (L): HA 3.898 3.898 4.222 -0.324 RESID 45 (L): C 179.040 179.040 178.341 0.699 RESID 45 (L): CA 58.475 58.475 56.706 1.769 RESID 45 (L): CB 41.780 41.780 41.401 0.379 RESID 45 (L): H 8.442 8.442 7.461 0.981 RESID 46 (M): N 119.769 119.769 118.949 0.820 RESID 46 (M): HA 4.265 4.265 3.934 0.331 RESID 46 (M): C 180.609 180.609 178.787 1.822 RESID 46 (M): CA 58.853 58.853 59.969 -1.116 RESID 46 (M): CB 32.119 32.119 31.928 0.191 RESID 46 (M): H 8.234 8.234 7.540 0.694 RESID 47 (E): N 121.097 121.097 119.810 1.287 RESID 47 (E): HA 4.228 4.228 4.002 0.226 RESID 47 (E): C 179.333 179.333 179.247 0.086 RESID 47 (E): CA 59.644 59.644 59.616 0.028 RESID 47 (E): CB 28.977 28.977 29.591 -0.614 RESID 47 (E): H 8.517 8.517 8.434 0.083 RESID 48 (T): N 118.834 118.834 116.556 2.278 RESID 48 (T): HA 3.961 3.961 4.063 -0.102 RESID 48 (T): C 176.348 176.348 176.610 -0.262 RESID 48 (T): CA 67.842 67.842 66.553 1.289 RESID 48 (T): CB 68.056 68.056 68.626 -0.570 RESID 48 (T): H 8.325 8.325 8.194 0.131 RESID 49 (A): N 123.924 123.924 123.235 0.689 RESID 49 (A): HA 3.926 3.926 4.079 -0.153 RESID 49 (A): C 178.608 178.608 179.255 -0.647 RESID 49 (A): CA 56.247 56.247 55.188 1.059 RESID 49 (A): CB 17.569 17.569 18.085 -0.516 RESID 49 (A): H 8.747 8.747 8.310 0.437 RESID 50 (A): N 119.691 119.691 121.701 -2.010 RESID 50 (A): HA 4.269 4.269 4.398 -0.129 RESID 50 (A): C 181.310 181.310 179.510 1.800 RESID 50 (A): CA 55.422 55.422 54.654 0.768 RESID 50 (A): CB 18.171 18.171 18.453 -0.282 RESID 50 (A): H 8.245 8.245 8.307 -0.062 RESID 51 (R): N 119.913 119.913 119.528 0.385 RESID 51 (R): HA 4.247 4.247 4.065 0.182 RESID 51 (R): C 179.808 179.808 178.633 1.175 RESID 51 (R): CA 59.673 59.673 58.838 0.835 RESID 51 (R): CB 30.539 30.539 29.929 0.610 RESID 51 (R): H 8.129 8.129 8.087 0.042 RESID 52 (L): N 120.624 120.624 119.415 1.209 RESID 52 (L): HA 4.319 4.319 4.116 0.203 RESID 52 (L): C 179.192 179.192 179.173 0.019 RESID 52 (L): CA 58.253 58.253 58.033 0.220 RESID 52 (L): CB 42.812 42.812 41.615 1.197 RESID 52 (L): H 8.423 8.423 8.000 0.423 RESID 53 (E): N 119.779 119.779 120.043 -0.264 RESID 53 (E): HA 4.108 4.108 3.976 0.132 RESID 53 (E): C 179.388 179.388 179.582 -0.194 RESID 53 (E): CA 60.211 60.211 59.931 0.280 RESID 53 (E): CB 29.143 29.143 29.347 -0.204 RESID 53 (E): H 8.974 8.974 8.805 0.169 RESID 54 (S): N 113.169 113.169 113.515 -0.346 RESID 54 (S): HA 4.384 4.384 4.304 0.080 RESID 54 (S): C 176.953 176.953 175.558 1.395 RESID 54 (S): CA 61.279 61.279 60.660 0.619 RESID 54 (S): CB 63.402 63.402 63.248 0.153 RESID 54 (S): H 8.037 8.037 8.127 -0.090 RESID 55 (R): N 120.851 120.851 120.331 0.520 RESID 55 (R): HA 4.100 4.100 4.071 0.029 RESID 55 (R): C 177.905 177.905 177.997 -0.092 RESID 55 (R): CA 58.949 58.949 58.280 0.669 RESID 55 (R): CB 30.896 30.896 30.537 0.359 RESID 55 (R): H 8.099 8.099 7.772 0.327 RESID 56 (Y): N 113.669 113.669 115.500 -1.831 RESID 56 (Y): HA 4.687 4.687 4.511 0.176 RESID 56 (Y): C 176.069 176.069 175.735 0.334 RESID 56 (Y): CA 59.055 59.055 58.423 0.632 RESID 56 (Y): CB 39.465 39.465 39.171 0.294 RESID 56 (Y): H 8.158 8.158 8.022 0.136 RESID 57 (G): N 109.856 109.856 108.928 0.928 RESID 57 (G): C 174.642 174.642 173.826 0.816 RESID 57 (G): CA 47.476 47.476 45.147 2.329 RESID 57 (G): H 7.982 7.982 7.988 -0.006 RESID 58 (V): N 112.572 112.572 115.261 -2.689 RESID 58 (V): HA 4.676 4.676 4.684 -0.008 RESID 58 (V): C 174.069 174.069 173.255 0.814 RESID 58 (V): CA 59.313 59.313 59.331 -0.018 RESID 58 (V): CB 34.744 34.744 34.711 0.033 RESID 58 (V): H 7.497 7.497 7.803 -0.306 RESID 59 (S): N 117.179 117.179 114.515 2.664 RESID 59 (S): HA 4.846 4.846 4.910 -0.064 RESID 59 (S): C 173.699 173.699 173.135 0.564 RESID 59 (S): CA 57.401 57.401 57.410 -0.009 RESID 59 (S): CB 64.502 64.502 64.678 -0.176 RESID 59 (S): H 8.489 8.489 8.074 0.415 RESID 60 (I): N 125.858 125.858 126.451 -0.593 RESID 60 (I): HA 4.651 4.651 4.538 0.113 RESID 60 (I): CA 57.694 57.694 58.383 -0.689 RESID 60 (I): CB 40.500 40.500 40.681 -0.181 RESID 60 (I): H 8.222 8.222 9.075 -0.853 RESID 61 (P): HA 4.530 4.530 4.523 0.007 RESID 61 (P): C 177.512 177.512 176.725 0.787 RESID 61 (P): CA 63.561 63.561 62.797 0.764 RESID 61 (P): CB 32.770 32.770 32.394 0.376 RESID 62 (D): N 123.459 123.459 122.703 0.756 RESID 62 (D): HA 4.449 4.449 4.232 0.217 RESID 62 (D): C 177.284 177.284 177.439 -0.155 RESID 62 (D): CA 57.112 57.112 56.928 0.184 RESID 62 (D): CB 40.740 40.740 40.694 0.046 RESID 62 (D): H 8.831 8.831 8.634 0.197 RESID 63 (D): N 116.794 116.794 117.279 -0.485 RESID 63 (D): HA 4.529 4.529 4.415 0.114 RESID 63 (D): C 177.294 177.294 178.137 -0.843 RESID 63 (D): CA 54.956 54.956 56.266 -1.310 RESID 63 (D): CB 39.687 39.687 40.318 -0.631 RESID 63 (D): H 8.617 8.617 8.561 0.056 RESID 64 (V): N 119.209 119.209 120.196 -0.987 RESID 64 (V): HA 3.812 3.812 3.794 0.018 RESID 64 (V): C 177.556 177.556 177.009 0.547 RESID 64 (V): CA 65.179 65.179 64.882 0.297 RESID 64 (V): CB 32.413 32.413 31.515 0.898 RESID 64 (V): H 7.407 7.407 7.706 -0.299 RESID 65 (A): N 122.418 122.418 121.561 0.857 RESID 65 (A): HA 3.987 3.987 4.103 -0.116 RESID 65 (A): C 177.994 177.994 178.883 -0.889 RESID 65 (A): CA 54.842 54.842 54.288 0.554 RESID 65 (A): CB 18.522 18.522 18.377 0.145 RESID 65 (A): H 8.246 8.246 7.230 1.016 RESID 66 (G): N 100.378 100.378 104.269 -3.891 RESID 66 (G): C 174.387 174.387 175.217 -0.830 RESID 66 (G): CA 46.015 46.015 45.078 0.937 RESID 66 (G): H 8.021 8.021 7.476 0.545 RESID 67 (R): N 116.838 116.838 118.776 -1.938 RESID 67 (R): HA 4.623 4.623 4.383 0.240 RESID 67 (R): C 176.509 176.509 176.520 -0.011 RESID 67 (R): CA 55.883 55.883 55.873 0.010 RESID 67 (R): CB 31.911 31.911 30.889 1.022 RESID 67 (R): H 7.483 7.483 7.368 0.115 RESID 68 (V): N 114.649 114.649 115.132 -0.483 RESID 68 (V): HA 4.468 4.468 3.998 0.470 RESID 68 (V): C 175.192 175.192 174.934 0.258 RESID 68 (V): CA 61.819 61.819 61.747 0.072 RESID 68 (V): CB 33.624 33.624 33.073 0.551 RESID 68 (V): H 7.284 7.284 7.220 0.064 RESID 69 (D): N 120.972 120.972 121.793 -0.821 RESID 69 (D): HA 5.264 5.264 4.982 0.282 RESID 69 (D): C 176.970 176.970 176.008 0.962 RESID 69 (D): CA 55.811 55.811 55.640 0.171 RESID 69 (D): CB 44.441 44.441 43.631 0.810 RESID 69 (D): H 9.167 9.167 9.357 -0.190 RESID 70 (T): N 108.311 108.311 111.790 -3.479 RESID 70 (T): HA 4.939 4.939 5.185 -0.246 RESID 70 (T): CA 57.823 57.823 58.637 -0.814 RESID 70 (T): CB 71.412 71.412 70.421 0.991 RESID 70 (T): H 7.477 7.477 8.867 -1.390 RESID 71 (P): HA 4.235 4.235 4.235 -0.000 RESID 71 (P): C 177.422 177.422 177.698 -0.276 RESID 71 (P): CA 66.002 66.002 65.614 0.388 RESID 71 (P): CB 32.686 32.686 31.497 1.189 RESID 72 (R): N 117.972 117.972 117.380 0.592 RESID 72 (R): HA 3.609 3.609 3.949 -0.340 RESID 72 (R): C 177.616 177.616 178.448 -0.832 RESID 72 (R): CA 60.243 60.243 59.379 0.864 RESID 72 (R): CB 30.524 30.524 29.195 1.329 RESID 72 (R): H 9.016 9.016 7.823 1.193 RESID 73 (E): N 116.790 116.790 120.498 -3.708 RESID 73 (E): HA 4.242 4.242 4.105 0.137 RESID 73 (E): C 180.200 180.200 178.980 1.220 RESID 73 (E): CA 59.226 59.226 58.911 0.315 RESID 73 (E): CB 30.069 30.069 29.438 0.631 RESID 73 (E): H 7.838 7.838 7.884 -0.046 RESID 74 (L): N 120.656 120.656 121.681 -1.025 RESID 74 (L): HA 4.313 4.313 4.149 0.164 RESID 74 (L): C 177.023 177.023 178.284 -1.261 RESID 74 (L): CA 58.179 58.179 57.429 0.750 RESID 74 (L): CB 42.292 42.292 41.671 0.621 RESID 74 (L): H 7.703 7.703 7.404 0.299 RESID 75 (L): N 121.434 121.434 120.086 1.348 RESID 75 (L): HA 3.894 3.894 3.967 -0.073 RESID 75 (L): C 178.169 178.169 177.806 0.363 RESID 75 (L): CA 58.562 58.562 58.366 0.196 RESID 75 (L): CB 42.408 42.408 41.622 0.786 RESID 75 (L): H 8.743 8.743 8.632 0.111 RESID 76 (D): N 117.849 117.849 119.489 -1.640 RESID 76 (D): HA 4.488 4.488 4.361 0.127 RESID 76 (D): C 180.127 180.127 178.679 1.448 RESID 76 (D): CA 57.487 57.487 57.483 0.004 RESID 76 (D): CB 40.085 40.085 40.834 -0.749 RESID 76 (D): H 8.711 8.711 7.928 0.783 RESID 77 (L): N 123.252 123.252 120.618 2.634 RESID 77 (L): HA 4.303 4.303 3.975 0.328 RESID 77 (L): C 180.621 180.621 179.118 1.503 RESID 77 (L): CA 58.439 58.439 57.885 0.554 RESID 77 (L): CB 42.905 42.905 41.832 1.073 RESID 77 (L): H 8.009 8.009 7.611 0.398 RESID 78 (I): N 120.216 120.216 120.131 0.085 RESID 78 (I): HA 3.750 3.750 3.604 0.146 RESID 78 (I): C 177.713 177.713 178.294 -0.581 RESID 78 (I): CA 64.757 64.757 64.329 0.429 RESID 78 (I): CB 37.402 37.402 36.500 0.902 RESID 78 (I): H 8.294 8.294 8.062 0.232 RESID 79 (N): N 118.191 118.191 117.933 0.258 RESID 79 (N): HA 4.912 4.912 4.375 0.537 RESID 79 (N): C 179.524 179.524 178.198 1.326 RESID 79 (N): CA 55.473 55.473 55.951 -0.478 RESID 79 (N): CB 37.331 37.331 37.820 -0.489 RESID 79 (N): H 8.887 8.887 8.403 0.484 RESID 80 (G): N 110.387 110.387 108.758 1.629 RESID 80 (G): C 175.783 175.783 175.481 0.302 RESID 80 (G): CA 47.166 47.166 46.921 0.245 RESID 80 (G): H 8.436 8.436 8.371 0.065 RESID 81 (A): N 124.420 124.420 125.185 -0.765 RESID 81 (A): HA 4.460 4.460 4.479 -0.019 RESID 81 (A): C 179.892 179.892 179.491 0.401 RESID 81 (A): CA 54.389 54.389 54.098 0.291 RESID 81 (A): CB 18.824 18.824 18.619 0.204 RESID 81 (A): H 7.606 7.606 7.809 -0.203 RESID 82 (L): N 120.239 120.239 120.517 -0.278 RESID 82 (L): HA 4.214 4.214 4.053 0.161 RESID 82 (L): C 178.884 178.884 178.300 0.584 RESID 82 (L): CA 57.098 57.098 57.580 -0.482 RESID 82 (L): CB 42.739 42.739 41.779 0.960 RESID 82 (L): H 8.285 8.285 8.247 0.038 RESID 83 (A): N 121.614 121.614 120.321 1.293 RESID 83 (A): HA 4.299 4.299 4.106 0.193 RESID 83 (A): C 178.788 178.788 179.157 -0.369 RESID 83 (A): CA 54.049 54.049 54.534 -0.485 RESID 83 (A): CB 18.944 18.944 18.169 0.775 RESID 83 (A): H 7.973 7.973 8.119 -0.146 RESID 84 (E): N 117.412 117.412 117.802 -0.390 RESID 84 (E): HA 4.385 4.385 4.197 0.188 RESID 84 (E): C 176.406 176.406 177.482 -1.076 RESID 84 (E): CA 56.872 56.872 57.969 -1.097 RESID 84 (E): CB 29.773 29.773 29.827 -0.054 RESID 84 (E): H 7.753 7.753 7.866 -0.113 RESID 85 (A): N 124.256 124.256 121.027 3.229 RESID 85 (A): HA 4.471 4.471 4.283 0.188 RESID 85 (A): C 176.625 176.625 176.988 -0.363 RESID 85 (A): CA 52.679 52.679 51.940 0.739 RESID 85 (A): CB 19.702 19.702 19.473 0.229 RESID 85 (A): H 7.832 7.832 7.399 0.433 N HA C CA CB H RESID 3 (T): -3.208 0.107 -0.823 1.696 1.382 0.073 RESID 4 (L): -2.721 0.334 1.437 -0.597 0.364 0.204 RESID 5 (L): -4.639 0.293 1.322 0.749 0.912 0.734 RESID 6 (T): -2.231 0.063 0.406 -0.279 1.724 -0.311 RESID 7 (T): 0.400 -0.202 0.135 0.091 0.349 0.254 RESID 8 (D): -0.429 0.153 0.540 -0.698 0.852 -0.269 RESID 9 (D): 0.212 0.062 0.936 0.367 0.560 0.265 RESID 10 (L): -0.057 0.058 -0.772 0.230 -0.013 -0.234 RESID 11 (R): 1.614 -0.167 -0.629 1.127 0.731 0.502 RESID 12 (R): -2.701 -0.097 0.310 0.606 0.339 0.675 RESID 13 (A): -2.600 0.226 0.352 -0.092 0.290 -0.625 RESID 14 (L): 0.501 0.240 0.541 -0.658 0.141 -0.017 RESID 15 (V): 1.905 0.008 0.439 0.263 0.503 0.867 RESID 16 (E): 0.944 -0.057 1.554 1.075 0.694 0.276 RESID 17 (S): 0.027 0.004 1.737 1.621 -0.135 0.184 RESID 18 (A): 0.536 -0.344 1.868 2.076 -0.688 0.598 RESID 19 (G): -2.171 ----- -0.528 -0.303 ----- -0.531 RESID 20 (E): -0.073 0.154 0.667 0.401 0.994 0.050 RESID 21 (T): -4.268 0.208 1.740 0.240 2.174 0.499 RESID 22 (D): -0.836 0.036 0.299 0.991 -0.775 0.760 RESID 23 (G): -3.160 ----- 0.235 1.003 ----- -0.284 RESID 24 (T): 4.076 -0.063 0.665 2.299 0.158 0.571 RESID 25 (D): 3.339 0.015 1.607 0.623 -0.881 0.022 RESID 26 (L): -1.321 -0.170 0.411 0.014 -1.557 -0.128 RESID 27 (S): 0.388 -0.348 -0.869 1.196 -0.181 0.146 RESID 28 (G): 0.287 ----- 0.994 1.034 ----- 0.363 RESID 29 (D): 2.950 0.492 0.752 -0.468 -1.010 0.835 RESID 30 (F): 2.349 0.208 -0.114 0.296 1.858 -0.198 RESID 31 (L): -3.373 -0.275 0.250 0.888 0.483 0.050 RESID 32 (D): -4.933 0.433 0.450 -0.625 -0.024 0.492 RESID 33 (L): 0.585 -0.068 -0.091 0.144 -1.717 -0.028 RESID 34 (R): -2.315 0.003 1.687 0.775 -1.124 0.001 RESID 35 (F): 2.004 0.285 1.330 0.132 -0.579 -0.195 RESID 36 (E): -0.085 0.238 0.794 0.449 0.354 0.769 RESID 37 (D): -1.463 0.240 0.123 0.111 0.097 -0.389 RESID 38 (I): 1.117 0.273 0.155 1.112 1.274 0.213 RESID 39 (G): -0.874 ----- 0.235 0.704 ----- 0.269 RESID 40 (Y): 1.908 -0.003 -0.927 -0.750 0.938 -0.536 RESID 41 (D): 0.895 0.089 -1.339 -1.324 -1.195 -0.453 RESID 42 (S): -1.960 -0.106 -0.686 0.006 2.828 ----- RESID 43 (L): 3.008 0.086 0.897 1.182 -0.474 -0.987 RESID 44 (A): 1.506 0.245 2.189 0.095 0.179 0.224 RESID 45 (L): 1.733 -0.324 0.699 1.769 0.379 0.981 RESID 46 (M): 0.820 0.331 1.822 -1.116 0.191 0.694 RESID 47 (E): 1.287 0.226 0.086 0.028 -0.614 0.083 RESID 48 (T): 2.278 -0.102 -0.262 1.289 -0.570 0.131 RESID 49 (A): 0.689 -0.153 -0.647 1.059 -0.516 0.437 RESID 50 (A): -2.010 -0.129 1.800 0.768 -0.282 -0.062 RESID 51 (R): 0.385 0.182 1.175 0.835 0.610 0.042 RESID 52 (L): 1.209 0.203 0.019 0.220 1.197 0.423 RESID 53 (E): -0.264 0.132 -0.194 0.280 -0.204 0.169 RESID 54 (S): -0.346 0.080 1.395 0.619 0.153 -0.090 RESID 55 (R): 0.520 0.029 -0.092 0.669 0.359 0.327 RESID 56 (Y): -1.831 0.176 0.334 0.632 0.294 0.136 RESID 57 (G): 0.928 ----- 0.816 2.329 ----- -0.006 RESID 58 (V): -2.689 -0.008 0.814 -0.018 0.033 -0.306 RESID 59 (S): 2.664 -0.064 0.564 -0.009 -0.176 0.415 RESID 60 (I): -0.593 0.113 ----- -0.689 -0.181 -0.853 RESID 61 (P): ----- 0.007 0.787 0.764 0.376 ----- RESID 62 (D): 0.756 0.217 -0.155 0.184 0.046 0.197 RESID 63 (D): -0.485 0.114 -0.843 -1.310 -0.631 0.056 RESID 64 (V): -0.987 0.018 0.547 0.297 0.898 -0.299 RESID 65 (A): 0.857 -0.116 -0.889 0.554 0.145 1.016 RESID 66 (G): -3.891 ----- -0.830 0.937 ----- 0.545 RESID 67 (R): -1.938 0.240 -0.011 0.010 1.022 0.115 RESID 68 (V): -0.483 0.470 0.258 0.072 0.551 0.064 RESID 69 (D): -0.821 0.282 0.962 0.171 0.810 -0.190 RESID 70 (T): -3.479 -0.246 ----- -0.814 0.991 -1.390 RESID 71 (P): ----- -0.000 -0.276 0.388 1.189 ----- RESID 72 (R): 0.592 -0.340 -0.832 0.864 1.329 1.193 RESID 73 (E): -3.708 0.137 1.220 0.315 0.631 -0.046 RESID 74 (L): -1.025 0.164 -1.261 0.750 0.621 0.299 RESID 75 (L): 1.348 -0.073 0.363 0.196 0.786 0.111 RESID 76 (D): -1.640 0.127 1.448 0.004 -0.749 0.783 RESID 77 (L): 2.634 0.328 1.503 0.554 1.073 0.398 RESID 78 (I): 0.085 0.146 -0.581 0.429 0.902 0.232 RESID 79 (N): 0.258 0.537 1.326 -0.478 -0.489 0.484 RESID 80 (G): 1.629 ----- 0.302 0.245 ----- 0.065 RESID 81 (A): -0.765 -0.019 0.401 0.291 0.204 -0.203 RESID 82 (L): -0.278 0.161 0.584 -0.482 0.960 0.038 RESID 83 (A): 1.293 0.193 -0.369 -0.485 0.775 -0.146 RESID 84 (E): -0.390 0.188 -1.076 -1.097 -0.054 -0.113 RESID 85 (A): 3.229 0.188 -0.363 0.739 0.229 0.433 DATA CS_STAT_INFO N RMS: 2.005 ppm Count: 81 Average Difference: 0.214 +/- 2.006 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 91 Average Difference: -0.101 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 82 Average Difference: -0.334 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 84 Average Difference: -0.356 +/- 0.754 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 77 Average Difference: -0.305 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 80 Average Difference: -0.136 +/- 0.452 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.627 -0.347 RESID 2 (A): C 173.785 173.785 177.496 -3.711 RESID 2 (A): CA 52.136 52.136 51.552 0.584 RESID 2 (A): CB 20.083 20.083 19.754 0.329 RESID 3 (T): N 117.799 117.799 117.370 0.429 RESID 3 (T): HA 4.398 4.398 4.280 0.118 RESID 3 (T): C 172.979 172.979 173.998 -1.019 RESID 3 (T): CA 62.907 62.907 61.721 1.186 RESID 3 (T): CB 70.082 70.082 68.282 1.800 RESID 3 (T): H 8.703 8.703 8.580 0.123 RESID 4 (L): N 124.656 124.656 124.488 0.168 RESID 4 (L): HA 4.373 4.373 4.204 0.169 RESID 4 (L): C 177.215 177.215 176.184 1.031 RESID 4 (L): CA 54.852 54.852 53.883 0.969 RESID 4 (L): CB 42.864 42.864 43.597 -0.733 RESID 4 (L): H 8.155 8.155 7.677 0.478 RESID 5 (L): N 124.772 124.772 127.049 -2.277 RESID 5 (L): HA 4.530 4.530 4.389 0.141 RESID 5 (L): C 177.915 177.915 176.772 1.143 RESID 5 (L): CA 55.564 55.564 54.903 0.661 RESID 5 (L): CB 42.806 42.806 42.168 0.638 RESID 5 (L): H 9.421 9.421 8.740 0.681 RESID 6 (T): N 115.077 115.077 114.884 0.193 RESID 6 (T): HA 4.745 4.745 4.625 0.120 RESID 6 (T): C 175.958 175.958 175.218 0.740 RESID 6 (T): CA 60.159 60.159 60.007 0.152 RESID 6 (T): CB 72.442 72.442 70.454 1.988 RESID 6 (T): H 9.006 9.006 8.264 0.742 RESID 7 (T): N 115.895 115.895 116.489 -0.594 RESID 7 (T): HA 3.867 3.867 4.115 -0.248 RESID 7 (T): C 176.622 176.622 176.629 -0.007 RESID 7 (T): CA 67.331 67.331 66.478 0.853 RESID 7 (T): CB 68.496 68.496 68.794 -0.298 RESID 7 (T): H 8.864 8.864 8.472 0.392 RESID 8 (D): N 120.253 120.253 121.141 -0.888 RESID 8 (D): HA 4.629 4.629 4.468 0.161 RESID 8 (D): C 178.593 178.593 178.115 0.478 RESID 8 (D): CA 57.740 57.740 58.598 -0.858 RESID 8 (D): CB 41.273 41.273 40.366 0.907 RESID 8 (D): H 8.289 8.289 8.641 -0.352 RESID 9 (D): N 120.653 120.653 119.937 0.716 RESID 9 (D): HA 4.560 4.560 4.550 0.010 RESID 9 (D): C 179.465 179.465 178.545 0.920 RESID 9 (D): CA 57.608 57.608 56.817 0.791 RESID 9 (D): CB 41.559 41.559 41.439 0.120 RESID 9 (D): H 7.916 7.916 7.574 0.342 RESID 10 (L): N 121.585 121.585 121.869 -0.284 RESID 10 (L): HA 4.216 4.216 4.135 0.081 RESID 10 (L): C 177.517 177.517 178.142 -0.625 RESID 10 (L): CA 58.031 58.031 57.677 0.354 RESID 10 (L): CB 42.146 42.146 42.122 0.024 RESID 10 (L): H 8.086 8.086 8.399 -0.313 RESID 11 (R): N 120.099 120.099 119.504 0.595 RESID 11 (R): HA 3.514 3.514 3.478 0.036 RESID 11 (R): C 177.769 177.769 178.286 -0.517 RESID 11 (R): CA 60.715 60.715 59.870 0.845 RESID 11 (R): CB 30.775 30.775 30.034 0.741 RESID 11 (R): H 8.852 8.852 8.318 0.534 RESID 12 (R): N 115.840 115.840 118.657 -2.817 RESID 12 (R): HA 4.032 4.032 3.933 0.099 RESID 12 (R): C 178.492 178.492 178.708 -0.216 RESID 12 (R): CA 59.592 59.592 59.231 0.361 RESID 12 (R): CB 30.583 30.583 29.981 0.602 RESID 12 (R): H 7.996 7.996 7.982 0.014 RESID 13 (A): N 120.184 120.184 121.798 -1.614 RESID 13 (A): HA 4.401 4.401 4.178 0.223 RESID 13 (A): C 180.114 180.114 179.723 0.391 RESID 13 (A): CA 54.938 54.938 54.829 0.109 RESID 13 (A): CB 18.756 18.756 18.541 0.215 RESID 13 (A): H 7.705 7.705 7.700 0.005 RESID 14 (L): N 119.427 119.427 119.156 0.271 RESID 14 (L): HA 4.424 4.424 4.131 0.293 RESID 14 (L): C 179.766 179.766 178.711 1.055 RESID 14 (L): CA 57.568 57.568 56.925 0.643 RESID 14 (L): CB 42.039 42.039 41.881 0.158 RESID 14 (L): H 8.424 8.424 8.212 0.212 RESID 15 (V): N 121.004 121.004 119.625 1.379 RESID 15 (V): HA 3.920 3.920 3.550 0.370 RESID 15 (V): C 179.014 179.014 177.361 1.653 RESID 15 (V): CA 66.259 66.259 66.329 -0.070 RESID 15 (V): CB 32.137 32.137 31.450 0.687 RESID 15 (V): H 8.519 8.519 8.077 0.442 RESID 16 (E): N 119.984 119.984 119.021 0.963 RESID 16 (E): HA 4.206 4.206 4.071 0.135 RESID 16 (E): C 178.547 178.547 179.254 -0.707 RESID 16 (E): CA 59.042 59.042 59.266 -0.224 RESID 16 (E): CB 29.692 29.692 29.450 0.242 RESID 16 (E): H 8.218 8.218 7.625 0.593 RESID 17 (S): N 113.928 113.928 113.533 0.395 RESID 17 (S): HA 4.577 4.577 4.418 0.159 RESID 17 (S): C 174.273 174.273 175.234 -0.961 RESID 17 (S): CA 59.940 59.940 60.192 -0.252 RESID 17 (S): CB 64.378 64.378 63.505 0.873 RESID 17 (S): H 7.798 7.798 7.769 0.029 RESID 18 (A): N 123.357 123.357 123.691 -0.334 RESID 18 (A): HA 4.347 4.347 4.222 0.125 RESID 18 (A): C 178.292 178.292 178.703 -0.411 RESID 18 (A): CA 52.991 52.991 52.548 0.443 RESID 18 (A): CB 19.965 19.965 18.321 1.644 RESID 18 (A): H 7.813 7.813 7.300 0.513 RESID 19 (G): N 107.711 107.711 106.941 0.770 RESID 19 (G): C 174.440 174.440 175.187 -0.747 RESID 19 (G): CA 45.650 45.650 45.839 -0.189 RESID 19 (G): H 8.256 8.256 7.701 0.555 RESID 20 (E): N 120.763 120.763 119.591 1.172 RESID 20 (E): HA 4.477 4.477 4.399 0.078 RESID 20 (E): C 176.905 176.905 175.048 1.857 RESID 20 (E): CA 56.896 56.896 56.122 0.774 RESID 20 (E): CB 30.160 30.160 30.091 0.069 RESID 20 (E): H 8.508 8.508 7.597 0.911 RESID 21 (T): N 114.316 114.316 117.827 -3.511 RESID 21 (T): HA 4.529 4.529 4.319 0.210 RESID 21 (T): C 174.564 174.564 172.141 2.423 RESID 21 (T): CA 61.942 61.942 61.829 0.113 RESID 21 (T): CB 70.323 70.323 69.024 1.299 RESID 21 (T): H 8.258 8.258 8.422 -0.164 RESID 22 (D): N 122.479 122.479 119.427 3.052 RESID 22 (D): HA 4.728 4.728 4.371 0.357 RESID 22 (D): C 176.913 176.913 175.097 1.816 RESID 22 (D): CA 54.806 54.806 54.735 0.071 RESID 22 (D): CB 41.144 41.144 41.747 -0.603 RESID 22 (D): H 8.506 8.506 8.018 0.488 RESID 23 (G): N 109.608 109.608 111.029 -1.421 RESID 23 (G): C 174.806 174.806 174.636 0.170 RESID 23 (G): CA 45.969 45.969 45.192 0.777 RESID 23 (G): H 8.503 8.503 8.484 0.019 RESID 24 (T): N 116.205 116.205 115.784 0.421 RESID 24 (T): HA 4.333 4.333 4.384 -0.051 RESID 24 (T): C 174.247 174.247 173.815 0.432 RESID 24 (T): CA 63.240 63.240 61.033 2.207 RESID 24 (T): CB 70.056 70.056 70.207 -0.150 RESID 24 (T): H 8.152 8.152 7.665 0.487 RESID 25 (D): N 124.096 124.096 119.429 4.667 RESID 25 (D): HA 4.718 4.718 4.784 -0.066 RESID 25 (D): C 176.223 176.223 175.081 1.142 RESID 25 (D): CA 54.536 54.536 54.003 0.533 RESID 25 (D): CB 41.163 41.163 42.728 -1.565 RESID 25 (D): H 8.620 8.620 8.532 0.088 RESID 26 (L): N 123.934 123.934 123.433 0.501 RESID 26 (L): HA 4.365 4.365 4.766 -0.401 RESID 26 (L): C 176.356 176.356 176.976 -0.620 RESID 26 (L): CA 54.374 54.374 54.417 -0.043 RESID 26 (L): CB 41.235 41.235 42.268 -1.033 RESID 26 (L): H 8.482 8.482 8.532 -0.050 RESID 27 (S): N 115.330 115.330 116.346 -1.016 RESID 27 (S): HA 4.300 4.300 4.530 -0.230 RESID 27 (S): C 175.077 175.077 175.977 -0.900 RESID 27 (S): CA 59.917 59.917 60.336 -0.419 RESID 27 (S): CB 64.229 64.229 63.650 0.579 RESID 27 (S): H 8.214 8.214 8.613 -0.399 RESID 28 (G): N 111.630 111.630 108.903 2.727 RESID 28 (G): C 174.303 174.303 173.451 0.852 RESID 28 (G): CA 45.500 45.500 44.760 0.740 RESID 28 (G): H 8.592 8.592 8.099 0.493 RESID 29 (D): N 123.552 123.552 117.683 5.869 RESID 29 (D): HA 4.851 4.851 4.286 0.565 RESID 29 (D): C 176.494 176.494 175.324 1.170 RESID 29 (D): CA 54.312 54.312 55.042 -0.730 RESID 29 (D): CB 39.771 39.771 40.437 -0.666 RESID 29 (D): H 8.690 8.690 7.489 1.201 RESID 30 (F): N 122.578 122.578 119.196 3.382 RESID 30 (F): HA 4.764 4.764 4.600 0.164 RESID 30 (F): C 175.529 175.529 175.681 -0.152 RESID 30 (F): CA 57.493 57.493 57.043 0.450 RESID 30 (F): CB 40.639 40.639 39.315 1.324 RESID 30 (F): H 8.076 8.076 8.503 -0.427 RESID 31 (L): N 119.188 119.188 121.420 -2.232 RESID 31 (L): HA 3.302 3.302 3.741 -0.439 RESID 31 (L): C 176.503 176.503 176.517 -0.014 RESID 31 (L): CA 57.940 57.940 56.467 1.474 RESID 31 (L): CB 42.218 42.218 41.723 0.495 RESID 31 (L): H 7.535 7.535 7.400 0.135 RESID 32 (D): N 112.101 112.101 114.799 -2.698 RESID 32 (D): HA 5.047 5.047 4.536 0.511 RESID 32 (D): C 176.064 176.064 175.704 0.360 RESID 32 (D): CA 53.755 53.755 53.064 0.691 RESID 32 (D): CB 41.824 41.824 40.140 1.684 RESID 32 (D): H 8.087 8.087 8.070 0.017 RESID 33 (L): N 122.380 122.380 120.363 2.017 RESID 33 (L): HA 4.309 4.309 4.616 -0.307 RESID 33 (L): C 174.879 174.879 174.750 0.129 RESID 33 (L): CA 54.566 54.566 53.535 1.031 RESID 33 (L): CB 42.528 42.528 45.536 -3.008 RESID 33 (L): H 7.222 7.222 7.109 0.113 RESID 34 (R): N 116.439 116.439 117.808 -1.369 RESID 34 (R): HA 4.725 4.725 4.797 -0.072 RESID 34 (R): C 179.778 179.778 178.158 1.620 RESID 34 (R): CA 55.536 55.536 54.538 0.998 RESID 34 (R): CB 30.173 30.173 31.852 -1.679 RESID 34 (R): H 8.487 8.487 8.120 0.367 RESID 35 (F): N 123.548 123.548 121.605 1.943 RESID 35 (F): HA 4.385 4.385 4.160 0.225 RESID 35 (F): C 178.776 178.776 176.946 1.830 RESID 35 (F): CA 63.121 63.121 62.762 0.359 RESID 35 (F): CB 37.967 37.967 38.634 -0.667 RESID 35 (F): H 8.455 8.455 8.429 0.026 RESID 36 (E): N 117.380 117.380 117.038 0.342 RESID 36 (E): HA 4.358 4.358 4.124 0.234 RESID 36 (E): C 178.612 178.612 177.721 0.891 RESID 36 (E): CA 59.145 59.145 58.062 1.083 RESID 36 (E): CB 29.301 29.301 28.961 0.340 RESID 36 (E): H 9.560 9.560 8.506 1.054 RESID 37 (D): N 118.596 118.596 120.860 -2.264 RESID 37 (D): HA 4.810 4.810 4.533 0.277 RESID 37 (D): C 177.993 177.993 177.660 0.333 RESID 37 (D): CA 56.474 56.474 56.333 0.141 RESID 37 (D): CB 41.411 41.411 41.574 -0.163 RESID 37 (D): H 7.546 7.546 7.757 -0.211 RESID 38 (I): N 113.080 113.080 113.182 -0.102 RESID 38 (I): HA 4.663 4.663 4.515 0.148 RESID 38 (I): C 176.140 176.140 176.395 -0.255 RESID 38 (I): CA 62.038 62.038 60.800 1.238 RESID 38 (I): CB 38.755 38.755 37.202 1.553 RESID 38 (I): H 7.725 7.725 7.521 0.204 RESID 39 (G): N 107.376 107.376 108.713 -1.337 RESID 39 (G): C 174.497 174.497 174.545 -0.048 RESID 39 (G): CA 46.580 46.580 45.963 0.617 RESID 39 (G): H 7.736 7.736 7.491 0.245 RESID 40 (Y): N 121.883 121.883 121.166 0.717 RESID 40 (Y): HA 4.583 4.583 4.562 0.021 RESID 40 (Y): C 174.479 174.479 176.105 -1.626 RESID 40 (Y): CA 58.153 58.153 59.769 -1.616 RESID 40 (Y): CB 40.535 40.535 38.419 2.116 RESID 40 (Y): H 8.059 8.059 8.018 0.041 RESID 41 (D): N 124.021 124.021 124.377 -0.356 RESID 41 (D): HA 4.739 4.739 4.600 0.139 RESID 41 (D): C 175.831 175.831 177.572 -1.741 RESID 41 (D): CA 52.669 52.669 54.166 -1.497 RESID 41 (D): CB 42.015 42.015 42.983 -0.968 RESID 41 (D): H 7.992 7.992 7.938 0.054 RESID 42 (S): N 114.198 114.198 115.966 -1.768 RESID 42 (S): HA 4.272 4.272 4.359 -0.087 RESID 42 (S): C 176.102 176.102 176.670 -0.568 RESID 42 (S): CA 60.657 60.657 60.622 0.035 RESID 42 (S): CB 66.110 66.110 63.162 2.948 RESID 43 (L): N 124.254 124.254 121.358 2.896 RESID 43 (L): HA 4.269 4.269 4.193 0.076 RESID 43 (L): C 179.140 179.140 178.234 0.906 RESID 43 (L): CA 58.567 58.567 57.162 1.405 RESID 43 (L): CB 41.178 41.178 41.699 -0.521 RESID 43 (L): H 7.792 7.792 8.933 -1.141 RESID 44 (A): N 123.473 123.473 121.634 1.839 RESID 44 (A): HA 4.318 4.318 4.129 0.189 RESID 44 (A): C 181.903 181.903 179.198 2.705 RESID 44 (A): CA 55.068 55.068 55.012 0.056 RESID 44 (A): CB 18.556 18.556 18.378 0.178 RESID 44 (A): H 8.140 8.140 7.908 0.232 RESID 45 (L): N 121.524 121.524 119.652 1.872 RESID 45 (L): HA 3.898 3.898 4.175 -0.277 RESID 45 (L): C 179.040 179.040 178.429 0.611 RESID 45 (L): CA 58.475 58.475 56.989 1.486 RESID 45 (L): CB 41.780 41.780 41.278 0.502 RESID 45 (L): H 8.442 8.442 7.429 1.013 RESID 46 (M): N 119.769 119.769 118.083 1.686 RESID 46 (M): HA 4.265 4.265 3.984 0.281 RESID 46 (M): C 180.609 180.609 178.515 2.094 RESID 46 (M): CA 58.853 58.853 59.876 -1.023 RESID 46 (M): CB 32.119 32.119 31.989 0.129 RESID 46 (M): H 8.234 8.234 7.280 0.954 RESID 47 (E): N 121.097 121.097 119.485 1.612 RESID 47 (E): HA 4.228 4.228 4.002 0.227 RESID 47 (E): C 179.333 179.333 179.370 -0.037 RESID 47 (E): CA 59.644 59.644 59.470 0.174 RESID 47 (E): CB 28.977 28.977 29.470 -0.493 RESID 47 (E): H 8.517 8.517 8.327 0.190 RESID 48 (T): N 118.834 118.834 117.019 1.815 RESID 48 (T): HA 3.961 3.961 4.049 -0.088 RESID 48 (T): C 176.348 176.348 176.313 0.035 RESID 48 (T): CA 67.842 67.842 66.329 1.513 RESID 48 (T): CB 68.056 68.056 68.931 -0.875 RESID 48 (T): H 8.325 8.325 8.027 0.298 RESID 49 (A): N 123.924 123.924 123.327 0.597 RESID 49 (A): HA 3.926 3.926 4.021 -0.095 RESID 49 (A): C 178.608 178.608 179.349 -0.741 RESID 49 (A): CA 56.247 56.247 55.051 1.196 RESID 49 (A): CB 17.569 17.569 18.138 -0.569 RESID 49 (A): H 8.747 8.747 8.198 0.549 RESID 50 (A): N 119.691 119.691 121.232 -1.541 RESID 50 (A): HA 4.269 4.269 4.296 -0.027 RESID 50 (A): C 181.310 181.310 179.291 2.019 RESID 50 (A): CA 55.422 55.422 54.751 0.671 RESID 50 (A): CB 18.171 18.171 18.448 -0.277 RESID 50 (A): H 8.245 8.245 8.599 -0.354 RESID 51 (R): N 119.913 119.913 118.855 1.058 RESID 51 (R): HA 4.247 4.247 4.142 0.105 RESID 51 (R): C 179.808 179.808 178.738 1.070 RESID 51 (R): CA 59.673 59.673 58.750 0.923 RESID 51 (R): CB 30.539 30.539 30.068 0.471 RESID 51 (R): H 8.129 8.129 7.636 0.493 RESID 52 (L): N 120.624 120.624 119.268 1.356 RESID 52 (L): HA 4.319 4.319 4.168 0.151 RESID 52 (L): C 179.192 179.192 178.787 0.405 RESID 52 (L): CA 58.253 58.253 57.564 0.689 RESID 52 (L): CB 42.812 42.812 41.783 1.028 RESID 52 (L): H 8.423 8.423 7.492 0.931 RESID 53 (E): N 119.779 119.779 120.550 -0.771 RESID 53 (E): HA 4.108 4.108 3.984 0.124 RESID 53 (E): C 179.388 179.388 179.375 0.013 RESID 53 (E): CA 60.211 60.211 60.066 0.145 RESID 53 (E): CB 29.143 29.143 29.483 -0.340 RESID 53 (E): H 8.974 8.974 8.760 0.214 RESID 54 (S): N 113.169 113.169 114.639 -1.470 RESID 54 (S): HA 4.384 4.384 4.260 0.124 RESID 54 (S): C 176.953 176.953 175.885 1.068 RESID 54 (S): CA 61.279 61.279 61.587 -0.308 RESID 54 (S): CB 63.402 63.402 62.992 0.410 RESID 54 (S): H 8.037 8.037 8.588 -0.551 RESID 55 (R): N 120.851 120.851 120.358 0.493 RESID 55 (R): HA 4.100 4.100 4.083 0.017 RESID 55 (R): C 177.905 177.905 177.673 0.232 RESID 55 (R): CA 58.949 58.949 58.107 0.842 RESID 55 (R): CB 30.896 30.896 30.729 0.167 RESID 55 (R): H 8.099 8.099 7.406 0.693 RESID 56 (Y): N 113.669 113.669 114.863 -1.194 RESID 56 (Y): HA 4.687 4.687 4.650 0.037 RESID 56 (Y): C 176.069 176.069 176.187 -0.118 RESID 56 (Y): CA 59.055 59.055 58.175 0.880 RESID 56 (Y): CB 39.465 39.465 39.857 -0.392 RESID 56 (Y): H 8.158 8.158 7.914 0.244 RESID 57 (G): N 109.856 109.856 109.839 0.017 RESID 57 (G): C 174.642 174.642 174.448 0.194 RESID 57 (G): CA 47.476 47.476 45.412 2.064 RESID 57 (G): H 7.982 7.982 8.182 -0.200 RESID 58 (V): N 112.572 112.572 114.330 -1.758 RESID 58 (V): HA 4.676 4.676 4.539 0.137 RESID 58 (V): C 174.069 174.069 174.651 -0.582 RESID 58 (V): CA 59.313 59.313 59.592 -0.279 RESID 58 (V): CB 34.744 34.744 33.964 0.780 RESID 58 (V): H 7.497 7.497 7.306 0.191 RESID 59 (S): N 117.179 117.179 115.176 2.003 RESID 59 (S): HA 4.846 4.846 4.963 -0.117 RESID 59 (S): C 173.699 173.699 173.177 0.522 RESID 59 (S): CA 57.401 57.401 58.048 -0.647 RESID 59 (S): CB 64.502 64.502 64.604 -0.102 RESID 59 (S): H 8.489 8.489 8.183 0.306 RESID 60 (I): N 125.858 125.858 126.490 -0.632 RESID 60 (I): HA 4.651 4.651 4.414 0.237 RESID 60 (I): CA 57.694 57.694 58.386 -0.692 RESID 60 (I): CB 40.500 40.500 39.723 0.777 RESID 60 (I): H 8.222 8.222 9.158 -0.936 RESID 61 (P): HA 4.530 4.530 4.508 0.022 RESID 61 (P): C 177.512 177.512 177.260 0.252 RESID 61 (P): CA 63.561 63.561 62.296 1.265 RESID 61 (P): CB 32.770 32.770 32.454 0.316 RESID 62 (D): N 123.459 123.459 122.173 1.286 RESID 62 (D): HA 4.449 4.449 4.230 0.219 RESID 62 (D): C 177.284 177.284 177.182 0.102 RESID 62 (D): CA 57.112 57.112 57.435 -0.323 RESID 62 (D): CB 40.740 40.740 40.549 0.191 RESID 62 (D): H 8.831 8.831 8.649 0.182 RESID 63 (D): N 116.794 116.794 117.082 -0.288 RESID 63 (D): HA 4.529 4.529 4.455 0.074 RESID 63 (D): C 177.294 177.294 177.578 -0.284 RESID 63 (D): CA 54.956 54.956 55.851 -0.895 RESID 63 (D): CB 39.687 39.687 40.148 -0.461 RESID 63 (D): H 8.617 8.617 8.855 -0.238 RESID 64 (V): N 119.209 119.209 119.898 -0.689 RESID 64 (V): HA 3.812 3.812 3.931 -0.119 RESID 64 (V): C 177.556 177.556 177.938 -0.382 RESID 64 (V): CA 65.179 65.179 64.092 1.087 RESID 64 (V): CB 32.413 32.413 32.035 0.378 RESID 64 (V): H 7.407 7.407 7.387 0.020 RESID 65 (A): N 122.418 122.418 123.487 -1.069 RESID 65 (A): HA 3.987 3.987 4.115 -0.128 RESID 65 (A): C 177.994 177.994 178.670 -0.676 RESID 65 (A): CA 54.842 54.842 54.296 0.546 RESID 65 (A): CB 18.522 18.522 18.281 0.241 RESID 65 (A): H 8.246 8.246 7.686 0.560 RESID 66 (G): N 100.378 100.378 103.813 -3.435 RESID 66 (G): C 174.387 174.387 174.805 -0.418 RESID 66 (G): CA 46.015 46.015 45.345 0.670 RESID 66 (G): H 8.021 8.021 7.772 0.249 RESID 67 (R): N 116.838 116.838 119.404 -2.566 RESID 67 (R): HA 4.623 4.623 4.460 0.163 RESID 67 (R): C 176.509 176.509 176.479 0.030 RESID 67 (R): CA 55.883 55.883 55.233 0.650 RESID 67 (R): CB 31.911 31.911 30.750 1.161 RESID 67 (R): H 7.483 7.483 7.690 -0.207 RESID 68 (V): N 114.649 114.649 115.547 -0.898 RESID 68 (V): HA 4.468 4.468 4.135 0.333 RESID 68 (V): C 175.192 175.192 175.314 -0.122 RESID 68 (V): CA 61.819 61.819 61.535 0.284 RESID 68 (V): CB 33.624 33.624 32.840 0.784 RESID 68 (V): H 7.284 7.284 7.430 -0.146 RESID 69 (D): N 120.972 120.972 119.092 1.880 RESID 69 (D): HA 5.264 5.264 5.082 0.182 RESID 69 (D): C 176.970 176.970 175.853 1.117 RESID 69 (D): CA 55.811 55.811 55.273 0.538 RESID 69 (D): CB 44.441 44.441 43.884 0.557 RESID 69 (D): H 9.167 9.167 9.412 -0.245 RESID 70 (T): N 108.311 108.311 114.354 -6.043 RESID 70 (T): HA 4.939 4.939 5.049 -0.110 RESID 70 (T): CA 57.823 57.823 59.048 -1.225 RESID 70 (T): CB 71.412 71.412 70.315 1.097 RESID 70 (T): H 7.477 7.477 8.930 -1.453 RESID 71 (P): HA 4.235 4.235 4.394 -0.159 RESID 71 (P): C 177.422 177.422 177.698 -0.276 RESID 71 (P): CA 66.002 66.002 65.473 0.529 RESID 71 (P): CB 32.686 32.686 31.446 1.240 RESID 72 (R): N 117.972 117.972 116.351 1.621 RESID 72 (R): HA 3.609 3.609 4.007 -0.398 RESID 72 (R): C 177.616 177.616 178.088 -0.472 RESID 72 (R): CA 60.243 60.243 59.262 0.981 RESID 72 (R): CB 30.524 30.524 28.957 1.567 RESID 72 (R): H 9.016 9.016 8.537 0.479 RESID 73 (E): N 116.790 116.790 120.234 -3.444 RESID 73 (E): HA 4.242 4.242 4.112 0.130 RESID 73 (E): C 180.200 180.200 178.946 1.254 RESID 73 (E): CA 59.226 59.226 58.816 0.410 RESID 73 (E): CB 30.069 30.069 29.308 0.761 RESID 73 (E): H 7.838 7.838 7.871 -0.033 RESID 74 (L): N 120.656 120.656 121.846 -1.190 RESID 74 (L): HA 4.313 4.313 4.059 0.254 RESID 74 (L): C 177.023 177.023 178.239 -1.216 RESID 74 (L): CA 58.179 58.179 57.802 0.377 RESID 74 (L): CB 42.292 42.292 42.227 0.065 RESID 74 (L): H 7.703 7.703 7.385 0.318 RESID 75 (L): N 121.434 121.434 119.680 1.754 RESID 75 (L): HA 3.894 3.894 3.971 -0.077 RESID 75 (L): C 178.169 178.169 177.808 0.361 RESID 75 (L): CA 58.562 58.562 58.187 0.376 RESID 75 (L): CB 42.408 42.408 41.611 0.797 RESID 75 (L): H 8.743 8.743 8.270 0.473 RESID 76 (D): N 117.849 117.849 118.930 -1.081 RESID 76 (D): HA 4.488 4.488 4.309 0.179 RESID 76 (D): C 180.127 180.127 178.468 1.659 RESID 76 (D): CA 57.487 57.487 57.582 -0.095 RESID 76 (D): CB 40.085 40.085 40.923 -0.838 RESID 76 (D): H 8.711 8.711 7.903 0.808 RESID 77 (L): N 123.252 123.252 120.452 2.800 RESID 77 (L): HA 4.303 4.303 4.004 0.299 RESID 77 (L): C 180.621 180.621 179.108 1.513 RESID 77 (L): CA 58.439 58.439 57.790 0.649 RESID 77 (L): CB 42.905 42.905 41.918 0.987 RESID 77 (L): H 8.009 8.009 7.480 0.529 RESID 78 (I): N 120.216 120.216 120.201 0.015 RESID 78 (I): HA 3.750 3.750 3.610 0.140 RESID 78 (I): C 177.713 177.713 178.264 -0.551 RESID 78 (I): CA 64.757 64.757 64.243 0.514 RESID 78 (I): CB 37.402 37.402 36.618 0.784 RESID 78 (I): H 8.294 8.294 8.081 0.213 RESID 79 (N): N 118.191 118.191 118.042 0.149 RESID 79 (N): HA 4.912 4.912 4.312 0.600 RESID 79 (N): C 179.524 179.524 178.116 1.408 RESID 79 (N): CA 55.473 55.473 55.999 -0.526 RESID 79 (N): CB 37.331 37.331 37.763 -0.432 RESID 79 (N): H 8.887 8.887 8.558 0.329 RESID 80 (G): N 110.387 110.387 108.461 1.926 RESID 80 (G): C 175.783 175.783 175.088 0.695 RESID 80 (G): CA 47.166 47.166 47.008 0.158 RESID 80 (G): H 8.436 8.436 8.336 0.100 RESID 81 (A): N 124.420 124.420 123.768 0.652 RESID 81 (A): HA 4.460 4.460 4.492 -0.032 RESID 81 (A): C 179.892 179.892 179.304 0.588 RESID 81 (A): CA 54.389 54.389 53.658 0.731 RESID 81 (A): CB 18.824 18.824 18.887 -0.062 RESID 81 (A): H 7.606 7.606 7.435 0.171 RESID 82 (L): N 120.239 120.239 120.528 -0.289 RESID 82 (L): HA 4.214 4.214 4.052 0.162 RESID 82 (L): C 178.884 178.884 177.827 1.057 RESID 82 (L): CA 57.098 57.098 57.182 -0.084 RESID 82 (L): CB 42.739 42.739 41.739 1.000 RESID 82 (L): H 8.285 8.285 8.094 0.191 RESID 83 (A): N 121.614 121.614 120.312 1.302 RESID 83 (A): HA 4.299 4.299 4.147 0.152 RESID 83 (A): C 178.788 178.788 178.706 0.082 RESID 83 (A): CA 54.049 54.049 54.345 -0.296 RESID 83 (A): CB 18.944 18.944 17.987 0.957 RESID 83 (A): H 7.973 7.973 8.264 -0.291 RESID 84 (E): N 117.412 117.412 118.866 -1.454 RESID 84 (E): HA 4.385 4.385 4.199 0.186 RESID 84 (E): C 176.406 176.406 177.364 -0.958 RESID 84 (E): CA 56.872 56.872 57.530 -0.658 RESID 84 (E): CB 29.773 29.773 29.977 -0.204 RESID 84 (E): H 7.753 7.753 7.887 -0.134 RESID 85 (A): N 124.256 124.256 121.820 2.436 RESID 85 (A): HA 4.471 4.471 4.399 0.072 RESID 85 (A): C 176.625 176.625 177.321 -0.696 RESID 85 (A): CA 52.679 52.679 52.700 -0.021 RESID 85 (A): CB 19.702 19.702 19.861 -0.159 RESID 85 (A): H 7.832 7.832 7.557 0.275 N HA C CA CB H RESID 3 (T): 0.429 0.118 -1.019 1.186 1.800 0.123 RESID 4 (L): 0.168 0.169 1.031 0.969 -0.733 0.478 RESID 5 (L): -2.277 0.141 1.143 0.661 0.638 0.681 RESID 6 (T): 0.193 0.120 0.740 0.152 1.988 0.742 RESID 7 (T): -0.594 -0.248 -0.007 0.853 -0.298 0.392 RESID 8 (D): -0.888 0.161 0.478 -0.858 0.907 -0.352 RESID 9 (D): 0.716 0.010 0.920 0.791 0.120 0.342 RESID 10 (L): -0.284 0.081 -0.625 0.354 0.024 -0.313 RESID 11 (R): 0.595 0.036 -0.517 0.845 0.741 0.534 RESID 12 (R): -2.817 0.099 -0.216 0.361 0.602 0.014 RESID 13 (A): -1.614 0.223 0.391 0.109 0.215 0.005 RESID 14 (L): 0.271 0.293 1.055 0.643 0.158 0.212 RESID 15 (V): 1.379 0.370 1.653 -0.070 0.687 0.442 RESID 16 (E): 0.963 0.135 -0.707 -0.224 0.242 0.593 RESID 17 (S): 0.395 0.159 -0.961 -0.252 0.873 0.029 RESID 18 (A): -0.334 0.125 -0.411 0.443 1.644 0.513 RESID 19 (G): 0.770 ----- -0.747 -0.189 ----- 0.555 RESID 20 (E): 1.172 0.078 1.857 0.774 0.069 0.911 RESID 21 (T): -3.511 0.210 2.423 0.113 1.299 -0.164 RESID 22 (D): 3.052 0.357 1.816 0.071 -0.603 0.488 RESID 23 (G): -1.421 ----- 0.170 0.777 ----- 0.019 RESID 24 (T): 0.421 -0.051 0.432 2.207 -0.150 0.487 RESID 25 (D): 4.667 -0.066 1.142 0.533 -1.565 0.088 RESID 26 (L): 0.501 -0.401 -0.620 -0.043 -1.033 -0.050 RESID 27 (S): -1.016 -0.230 -0.900 -0.419 0.579 -0.399 RESID 28 (G): 2.727 ----- 0.852 0.740 ----- 0.493 RESID 29 (D): 5.869 0.565 1.170 -0.730 -0.666 1.201 RESID 30 (F): 3.382 0.164 -0.152 0.450 1.324 -0.427 RESID 31 (L): -2.232 -0.439 -0.014 1.474 0.495 0.135 RESID 32 (D): -2.698 0.511 0.360 0.691 1.684 0.017 RESID 33 (L): 2.017 -0.307 0.129 1.031 -3.008 0.113 RESID 34 (R): -1.369 -0.072 1.620 0.998 -1.679 0.367 RESID 35 (F): 1.943 0.225 1.830 0.359 -0.667 0.026 RESID 36 (E): 0.342 0.234 0.891 1.083 0.340 1.054 RESID 37 (D): -2.264 0.277 0.333 0.141 -0.163 -0.211 RESID 38 (I): -0.102 0.148 -0.255 1.238 1.553 0.204 RESID 39 (G): -1.337 ----- -0.048 0.617 ----- 0.245 RESID 40 (Y): 0.717 0.021 -1.626 -1.616 2.116 0.041 RESID 41 (D): -0.356 0.139 -1.741 -1.497 -0.968 0.054 RESID 42 (S): -1.768 -0.087 -0.568 0.035 2.948 ----- RESID 43 (L): 2.896 0.076 0.906 1.405 -0.521 -1.141 RESID 44 (A): 1.839 0.189 2.705 0.056 0.178 0.232 RESID 45 (L): 1.872 -0.277 0.611 1.486 0.502 1.013 RESID 46 (M): 1.686 0.281 2.094 -1.023 0.129 0.954 RESID 47 (E): 1.612 0.227 -0.037 0.174 -0.493 0.190 RESID 48 (T): 1.815 -0.088 0.035 1.513 -0.875 0.298 RESID 49 (A): 0.597 -0.095 -0.741 1.196 -0.569 0.549 RESID 50 (A): -1.541 -0.027 2.019 0.671 -0.277 -0.354 RESID 51 (R): 1.058 0.105 1.070 0.923 0.471 0.493 RESID 52 (L): 1.356 0.151 0.405 0.689 1.028 0.931 RESID 53 (E): -0.771 0.124 0.013 0.145 -0.340 0.214 RESID 54 (S): -1.470 0.124 1.068 -0.308 0.410 -0.551 RESID 55 (R): 0.493 0.017 0.232 0.842 0.167 0.693 RESID 56 (Y): -1.194 0.037 -0.118 0.880 -0.392 0.244 RESID 57 (G): 0.017 ----- 0.194 2.064 ----- -0.200 RESID 58 (V): -1.758 0.137 -0.582 -0.279 0.780 0.191 RESID 59 (S): 2.003 -0.117 0.522 -0.647 -0.102 0.306 RESID 60 (I): -0.632 0.237 ----- -0.692 0.777 -0.936 RESID 61 (P): ----- 0.022 0.252 1.265 0.316 ----- RESID 62 (D): 1.286 0.219 0.102 -0.323 0.191 0.182 RESID 63 (D): -0.288 0.074 -0.284 -0.895 -0.461 -0.238 RESID 64 (V): -0.689 -0.119 -0.382 1.087 0.378 0.020 RESID 65 (A): -1.069 -0.128 -0.676 0.546 0.241 0.560 RESID 66 (G): -3.435 ----- -0.418 0.670 ----- 0.249 RESID 67 (R): -2.566 0.163 0.030 0.650 1.161 -0.207 RESID 68 (V): -0.898 0.333 -0.122 0.284 0.784 -0.146 RESID 69 (D): 1.880 0.182 1.117 0.538 0.557 -0.245 RESID 70 (T): -6.043 -0.110 ----- -1.225 1.097 -1.453 RESID 71 (P): ----- -0.159 -0.276 0.529 1.240 ----- RESID 72 (R): 1.621 -0.398 -0.472 0.981 1.567 0.479 RESID 73 (E): -3.444 0.130 1.254 0.410 0.761 -0.033 RESID 74 (L): -1.190 0.254 -1.216 0.377 0.065 0.318 RESID 75 (L): 1.754 -0.077 0.361 0.376 0.797 0.473 RESID 76 (D): -1.081 0.179 1.659 -0.095 -0.838 0.808 RESID 77 (L): 2.800 0.299 1.513 0.649 0.987 0.529 RESID 78 (I): 0.015 0.140 -0.551 0.514 0.784 0.213 RESID 79 (N): 0.149 0.600 1.408 -0.526 -0.432 0.329 RESID 80 (G): 1.926 ----- 0.695 0.158 ----- 0.100 RESID 81 (A): 0.652 -0.032 0.588 0.731 -0.062 0.171 RESID 82 (L): -0.289 0.162 1.057 -0.084 1.000 0.191 RESID 83 (A): 1.302 0.152 0.082 -0.296 0.957 -0.291 RESID 84 (E): -1.454 0.186 -0.958 -0.658 -0.204 -0.134 RESID 85 (A): 2.436 0.072 -0.696 -0.021 -0.159 0.275 DATA CS_STAT_INFO N RMS: 1.932 ppm Count: 81 Average Difference: -0.112 +/- 1.941 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 91 Average Difference: -0.109 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 82 Average Difference: -0.269 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 84 Average Difference: -0.359 +/- 0.735 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 77 Average Difference: -0.304 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 80 Average Difference: -0.187 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.732 -0.453 RESID 2 (A): C 173.785 173.785 176.208 -2.423 RESID 2 (A): CA 52.136 52.136 52.225 -0.089 RESID 2 (A): CB 20.083 20.083 20.110 -0.027 RESID 3 (T): N 117.799 117.799 113.847 3.952 RESID 3 (T): HA 4.398 4.398 4.472 -0.074 RESID 3 (T): C 172.979 172.979 173.906 -0.927 RESID 3 (T): CA 62.907 62.907 62.142 0.765 RESID 3 (T): CB 70.082 70.082 69.086 0.996 RESID 3 (T): H 8.703 8.703 8.262 0.441 RESID 4 (L): N 124.656 124.656 124.016 0.640 RESID 4 (L): HA 4.373 4.373 4.382 -0.009 RESID 4 (L): C 177.215 177.215 175.707 1.508 RESID 4 (L): CA 54.852 54.852 54.768 0.084 RESID 4 (L): CB 42.864 42.864 43.261 -0.397 RESID 4 (L): H 8.155 8.155 7.764 0.391 RESID 5 (L): N 124.772 124.772 128.469 -3.697 RESID 5 (L): HA 4.530 4.530 4.338 0.192 RESID 5 (L): C 177.915 177.915 176.176 1.739 RESID 5 (L): CA 55.564 55.564 54.717 0.847 RESID 5 (L): CB 42.806 42.806 41.915 0.891 RESID 5 (L): H 9.421 9.421 8.194 1.227 RESID 6 (T): N 115.077 115.077 117.150 -2.073 RESID 6 (T): HA 4.745 4.745 4.660 0.085 RESID 6 (T): C 175.958 175.958 175.359 0.599 RESID 6 (T): CA 60.159 60.159 60.071 0.088 RESID 6 (T): CB 72.442 72.442 70.168 2.274 RESID 6 (T): H 9.006 9.006 7.995 1.011 RESID 7 (T): N 115.895 115.895 116.341 -0.446 RESID 7 (T): HA 3.867 3.867 3.943 -0.076 RESID 7 (T): C 176.622 176.622 175.882 0.740 RESID 7 (T): CA 67.331 67.331 67.201 0.130 RESID 7 (T): CB 68.496 68.496 68.032 0.464 RESID 7 (T): H 8.864 8.864 8.565 0.299 RESID 8 (D): N 120.253 120.253 118.366 1.887 RESID 8 (D): HA 4.629 4.629 4.412 0.217 RESID 8 (D): C 178.593 178.593 177.961 0.632 RESID 8 (D): CA 57.740 57.740 56.885 0.855 RESID 8 (D): CB 41.273 41.273 39.824 1.449 RESID 8 (D): H 8.289 8.289 8.624 -0.335 RESID 9 (D): N 120.653 120.653 119.213 1.440 RESID 9 (D): HA 4.560 4.560 4.612 -0.052 RESID 9 (D): C 179.465 179.465 178.014 1.451 RESID 9 (D): CA 57.608 57.608 56.209 1.399 RESID 9 (D): CB 41.559 41.559 41.571 -0.012 RESID 9 (D): H 7.916 7.916 7.779 0.137 RESID 10 (L): N 121.585 121.585 122.128 -0.543 RESID 10 (L): HA 4.216 4.216 4.112 0.104 RESID 10 (L): C 177.517 177.517 178.217 -0.700 RESID 10 (L): CA 58.031 58.031 57.517 0.514 RESID 10 (L): CB 42.146 42.146 42.062 0.084 RESID 10 (L): H 8.086 8.086 7.580 0.506 RESID 11 (R): N 120.099 120.099 118.072 2.027 RESID 11 (R): HA 3.514 3.514 3.897 -0.383 RESID 11 (R): C 177.769 177.769 177.935 -0.166 RESID 11 (R): CA 60.715 60.715 59.297 1.418 RESID 11 (R): CB 30.775 30.775 30.362 0.413 RESID 11 (R): H 8.852 8.852 8.407 0.445 RESID 12 (R): N 115.840 115.840 118.159 -2.319 RESID 12 (R): HA 4.032 4.032 4.233 -0.201 RESID 12 (R): C 178.492 178.492 178.089 0.403 RESID 12 (R): CA 59.592 59.592 58.666 0.926 RESID 12 (R): CB 30.583 30.583 30.539 0.044 RESID 12 (R): H 7.996 7.996 7.630 0.366 RESID 13 (A): N 120.184 120.184 123.661 -3.477 RESID 13 (A): HA 4.401 4.401 4.162 0.239 RESID 13 (A): C 180.114 180.114 179.645 0.469 RESID 13 (A): CA 54.938 54.938 55.093 -0.155 RESID 13 (A): CB 18.756 18.756 18.451 0.305 RESID 13 (A): H 7.705 7.705 8.249 -0.544 RESID 14 (L): N 119.427 119.427 118.270 1.157 RESID 14 (L): HA 4.424 4.424 4.170 0.254 RESID 14 (L): C 179.766 179.766 178.398 1.368 RESID 14 (L): CA 57.568 57.568 56.981 0.587 RESID 14 (L): CB 42.039 42.039 41.760 0.279 RESID 14 (L): H 8.424 8.424 8.488 -0.064 RESID 15 (V): N 121.004 121.004 120.148 0.856 RESID 15 (V): HA 3.920 3.920 3.747 0.173 RESID 15 (V): C 179.014 179.014 178.336 0.678 RESID 15 (V): CA 66.259 66.259 66.394 -0.135 RESID 15 (V): CB 32.137 32.137 31.308 0.829 RESID 15 (V): H 8.519 8.519 7.861 0.658 RESID 16 (E): N 119.984 119.984 119.773 0.211 RESID 16 (E): HA 4.206 4.206 4.029 0.177 RESID 16 (E): C 178.547 178.547 178.134 0.413 RESID 16 (E): CA 59.042 59.042 59.283 -0.241 RESID 16 (E): CB 29.692 29.692 29.543 0.149 RESID 16 (E): H 8.218 8.218 8.597 -0.379 RESID 17 (S): N 113.928 113.928 112.121 1.807 RESID 17 (S): HA 4.577 4.577 4.380 0.197 RESID 17 (S): C 174.273 174.273 174.317 -0.044 RESID 17 (S): CA 59.940 59.940 59.876 0.064 RESID 17 (S): CB 64.378 64.378 63.889 0.489 RESID 17 (S): H 7.798 7.798 8.062 -0.264 RESID 18 (A): N 123.357 123.357 122.597 0.760 RESID 18 (A): HA 4.347 4.347 4.634 -0.287 RESID 18 (A): C 178.292 178.292 176.876 1.416 RESID 18 (A): CA 52.991 52.991 50.889 2.103 RESID 18 (A): CB 19.965 19.965 21.125 -1.160 RESID 18 (A): H 7.813 7.813 7.714 0.099 RESID 19 (G): N 107.711 107.711 106.118 1.593 RESID 19 (G): C 174.440 174.440 174.501 -0.061 RESID 19 (G): CA 45.650 45.650 45.607 0.043 RESID 19 (G): H 8.256 8.256 8.666 -0.410 RESID 20 (E): N 120.763 120.763 117.536 3.227 RESID 20 (E): HA 4.477 4.477 4.446 0.031 RESID 20 (E): C 176.905 176.905 176.291 0.614 RESID 20 (E): CA 56.896 56.896 56.041 0.855 RESID 20 (E): CB 30.160 30.160 29.427 0.733 RESID 20 (E): H 8.508 8.508 8.113 0.395 RESID 21 (T): N 114.316 114.316 116.026 -1.710 RESID 21 (T): HA 4.529 4.529 4.549 -0.020 RESID 21 (T): C 174.564 174.564 173.667 0.897 RESID 21 (T): CA 61.942 61.942 62.002 -0.060 RESID 21 (T): CB 70.323 70.323 69.362 0.961 RESID 21 (T): H 8.258 8.258 8.163 0.095 RESID 22 (D): N 122.479 122.479 122.490 -0.011 RESID 22 (D): HA 4.728 4.728 4.591 0.137 RESID 22 (D): C 176.913 176.913 176.485 0.428 RESID 22 (D): CA 54.806 54.806 54.909 -0.103 RESID 22 (D): CB 41.144 41.144 39.943 1.201 RESID 22 (D): H 8.506 8.506 8.090 0.416 RESID 23 (G): N 109.608 109.608 113.809 -4.201 RESID 23 (G): C 174.806 174.806 174.414 0.392 RESID 23 (G): CA 45.969 45.969 44.980 0.989 RESID 23 (G): H 8.503 8.503 8.160 0.343 RESID 24 (T): N 116.205 116.205 114.276 1.929 RESID 24 (T): HA 4.333 4.333 4.699 -0.366 RESID 24 (T): C 174.247 174.247 174.291 -0.044 RESID 24 (T): CA 63.240 63.240 60.365 2.875 RESID 24 (T): CB 70.056 70.056 70.129 -0.073 RESID 24 (T): H 8.152 8.152 7.733 0.419 RESID 25 (D): N 124.096 124.096 119.626 4.470 RESID 25 (D): HA 4.718 4.718 4.693 0.025 RESID 25 (D): C 176.223 176.223 175.375 0.848 RESID 25 (D): CA 54.536 54.536 53.296 1.240 RESID 25 (D): CB 41.163 41.163 40.707 0.456 RESID 25 (D): H 8.620 8.620 8.557 0.063 RESID 26 (L): N 123.934 123.934 120.835 3.099 RESID 26 (L): HA 4.365 4.365 4.214 0.151 RESID 26 (L): C 176.356 176.356 176.791 -0.435 RESID 26 (L): CA 54.374 54.374 55.807 -1.433 RESID 26 (L): CB 41.235 41.235 42.244 -1.009 RESID 26 (L): H 8.482 8.482 7.520 0.962 RESID 27 (S): N 115.330 115.330 114.113 1.217 RESID 27 (S): HA 4.300 4.300 4.515 -0.215 RESID 27 (S): C 175.077 175.077 174.862 0.215 RESID 27 (S): CA 59.917 59.917 58.799 1.118 RESID 27 (S): CB 64.229 64.229 62.523 1.706 RESID 27 (S): H 8.214 8.214 7.934 0.280 RESID 28 (G): N 111.630 111.630 112.663 -1.033 RESID 28 (G): C 174.303 174.303 171.651 2.652 RESID 28 (G): CA 45.500 45.500 44.981 0.519 RESID 28 (G): H 8.592 8.592 7.692 0.900 RESID 29 (D): N 123.552 123.552 122.728 0.824 RESID 29 (D): HA 4.851 4.851 4.830 0.021 RESID 29 (D): C 176.494 176.494 175.786 0.708 RESID 29 (D): CA 54.312 54.312 53.624 0.688 RESID 29 (D): CB 39.771 39.771 40.180 -0.409 RESID 29 (D): H 8.690 8.690 8.467 0.223 RESID 30 (F): N 122.578 122.578 121.422 1.156 RESID 30 (F): HA 4.764 4.764 4.643 0.121 RESID 30 (F): C 175.529 175.529 175.586 -0.057 RESID 30 (F): CA 57.493 57.493 56.623 0.870 RESID 30 (F): CB 40.639 40.639 38.325 2.314 RESID 30 (F): H 8.076 8.076 7.754 0.322 RESID 31 (L): N 119.188 119.188 121.136 -1.948 RESID 31 (L): HA 3.302 3.302 3.962 -0.660 RESID 31 (L): C 176.503 176.503 177.178 -0.675 RESID 31 (L): CA 57.940 57.940 56.669 1.271 RESID 31 (L): CB 42.218 42.218 40.569 1.649 RESID 31 (L): H 7.535 7.535 7.586 -0.051 RESID 32 (D): N 112.101 112.101 116.771 -4.670 RESID 32 (D): HA 5.047 5.047 4.663 0.384 RESID 32 (D): C 176.064 176.064 176.007 0.057 RESID 32 (D): CA 53.755 53.755 54.169 -0.414 RESID 32 (D): CB 41.824 41.824 41.372 0.452 RESID 32 (D): H 8.087 8.087 7.762 0.325 RESID 33 (L): N 122.380 122.380 120.840 1.540 RESID 33 (L): HA 4.309 4.309 4.604 -0.295 RESID 33 (L): C 174.879 174.879 174.725 0.154 RESID 33 (L): CA 54.566 54.566 53.693 0.873 RESID 33 (L): CB 42.528 42.528 45.314 -2.786 RESID 33 (L): H 7.222 7.222 7.320 -0.098 RESID 34 (R): N 116.439 116.439 119.890 -3.451 RESID 34 (R): HA 4.725 4.725 4.762 -0.037 RESID 34 (R): C 179.778 179.778 177.564 2.214 RESID 34 (R): CA 55.536 55.536 54.293 1.243 RESID 34 (R): CB 30.173 30.173 32.123 -1.950 RESID 34 (R): H 8.487 8.487 8.330 0.157 RESID 35 (F): N 123.548 123.548 120.517 3.031 RESID 35 (F): HA 4.385 4.385 4.145 0.240 RESID 35 (F): C 178.776 178.776 177.414 1.362 RESID 35 (F): CA 63.121 63.121 62.689 0.432 RESID 35 (F): CB 37.967 37.967 38.883 -0.916 RESID 35 (F): H 8.455 8.455 8.302 0.153 RESID 36 (E): N 117.380 117.380 117.030 0.350 RESID 36 (E): HA 4.358 4.358 4.147 0.211 RESID 36 (E): C 178.612 178.612 177.678 0.934 RESID 36 (E): CA 59.145 59.145 58.401 0.744 RESID 36 (E): CB 29.301 29.301 28.822 0.479 RESID 36 (E): H 9.560 9.560 8.903 0.657 RESID 37 (D): N 118.596 118.596 120.588 -1.992 RESID 37 (D): HA 4.810 4.810 4.493 0.317 RESID 37 (D): C 177.993 177.993 177.578 0.415 RESID 37 (D): CA 56.474 56.474 56.716 -0.242 RESID 37 (D): CB 41.411 41.411 40.941 0.470 RESID 37 (D): H 7.546 7.546 7.569 -0.023 RESID 38 (I): N 113.080 113.080 112.978 0.102 RESID 38 (I): HA 4.663 4.663 4.450 0.213 RESID 38 (I): C 176.140 176.140 175.981 0.159 RESID 38 (I): CA 62.038 62.038 60.759 1.279 RESID 38 (I): CB 38.755 38.755 36.814 1.941 RESID 38 (I): H 7.725 7.725 7.269 0.456 RESID 39 (G): N 107.376 107.376 107.599 -0.223 RESID 39 (G): C 174.497 174.497 174.628 -0.131 RESID 39 (G): CA 46.580 46.580 45.510 1.070 RESID 39 (G): H 7.736 7.736 7.597 0.139 RESID 40 (Y): N 121.883 121.883 121.560 0.323 RESID 40 (Y): HA 4.583 4.583 4.449 0.134 RESID 40 (Y): C 174.479 174.479 174.934 -0.455 RESID 40 (Y): CA 58.153 58.153 60.068 -1.915 RESID 40 (Y): CB 40.535 40.535 38.566 1.968 RESID 40 (Y): H 8.059 8.059 8.338 -0.279 RESID 41 (D): N 124.021 124.021 123.687 0.334 RESID 41 (D): HA 4.739 4.739 4.848 -0.109 RESID 41 (D): C 175.831 175.831 177.112 -1.281 RESID 41 (D): CA 52.669 52.669 52.428 0.240 RESID 41 (D): CB 42.015 42.015 44.128 -2.113 RESID 41 (D): H 7.992 7.992 8.123 -0.131 RESID 42 (S): N 114.198 114.198 116.561 -2.363 RESID 42 (S): HA 4.272 4.272 4.200 0.072 RESID 42 (S): C 176.102 176.102 176.811 -0.709 RESID 42 (S): CA 60.657 60.657 61.423 -0.766 RESID 42 (S): CB 66.110 66.110 62.872 3.238 RESID 43 (L): N 124.254 124.254 122.970 1.284 RESID 43 (L): HA 4.269 4.269 4.031 0.238 RESID 43 (L): C 179.140 179.140 178.934 0.206 RESID 43 (L): CA 58.567 58.567 57.728 0.839 RESID 43 (L): CB 41.178 41.178 41.327 -0.149 RESID 43 (L): H 7.792 7.792 8.119 -0.327 RESID 44 (A): N 123.473 123.473 121.231 2.242 RESID 44 (A): HA 4.318 4.318 4.233 0.085 RESID 44 (A): C 181.903 181.903 179.929 1.974 RESID 44 (A): CA 55.068 55.068 54.566 0.502 RESID 44 (A): CB 18.556 18.556 18.302 0.254 RESID 44 (A): H 8.140 8.140 7.852 0.288 RESID 45 (L): N 121.524 121.524 120.122 1.402 RESID 45 (L): HA 3.898 3.898 4.358 -0.460 RESID 45 (L): C 179.040 179.040 178.593 0.447 RESID 45 (L): CA 58.475 58.475 56.740 1.735 RESID 45 (L): CB 41.780 41.780 41.485 0.295 RESID 45 (L): H 8.442 8.442 7.855 0.587 RESID 46 (M): N 119.769 119.769 119.001 0.768 RESID 46 (M): HA 4.265 4.265 3.989 0.276 RESID 46 (M): C 180.609 180.609 178.647 1.962 RESID 46 (M): CA 58.853 58.853 59.965 -1.112 RESID 46 (M): CB 32.119 32.119 32.016 0.103 RESID 46 (M): H 8.234 8.234 7.740 0.494 RESID 47 (E): N 121.097 121.097 119.724 1.373 RESID 47 (E): HA 4.228 4.228 3.977 0.251 RESID 47 (E): C 179.333 179.333 179.233 0.100 RESID 47 (E): CA 59.644 59.644 59.828 -0.184 RESID 47 (E): CB 28.977 28.977 29.564 -0.587 RESID 47 (E): H 8.517 8.517 8.238 0.279 RESID 48 (T): N 118.834 118.834 116.993 1.841 RESID 48 (T): HA 3.961 3.961 4.001 -0.040 RESID 48 (T): C 176.348 176.348 176.380 -0.032 RESID 48 (T): CA 67.842 67.842 66.668 1.174 RESID 48 (T): CB 68.056 68.056 68.895 -0.839 RESID 48 (T): H 8.325 8.325 8.192 0.133 RESID 49 (A): N 123.924 123.924 123.021 0.903 RESID 49 (A): HA 3.926 3.926 4.028 -0.102 RESID 49 (A): C 178.608 178.608 179.299 -0.691 RESID 49 (A): CA 56.247 56.247 54.995 1.252 RESID 49 (A): CB 17.569 17.569 18.136 -0.567 RESID 49 (A): H 8.747 8.747 8.057 0.690 RESID 50 (A): N 119.691 119.691 121.759 -2.068 RESID 50 (A): HA 4.269 4.269 4.406 -0.137 RESID 50 (A): C 181.310 181.310 179.368 1.942 RESID 50 (A): CA 55.422 55.422 54.791 0.631 RESID 50 (A): CB 18.171 18.171 18.216 -0.045 RESID 50 (A): H 8.245 8.245 8.354 -0.109 RESID 51 (R): N 119.913 119.913 118.249 1.664 RESID 51 (R): HA 4.247 4.247 4.153 0.094 RESID 51 (R): C 179.808 179.808 178.749 1.059 RESID 51 (R): CA 59.673 59.673 58.736 0.937 RESID 51 (R): CB 30.539 30.539 29.951 0.588 RESID 51 (R): H 8.129 8.129 7.885 0.244 RESID 52 (L): N 120.624 120.624 119.386 1.238 RESID 52 (L): HA 4.319 4.319 4.392 -0.073 RESID 52 (L): C 179.192 179.192 178.981 0.211 RESID 52 (L): CA 58.253 58.253 57.474 0.778 RESID 52 (L): CB 42.812 42.812 41.859 0.953 RESID 52 (L): H 8.423 8.423 7.726 0.697 RESID 53 (E): N 119.779 119.779 120.966 -1.187 RESID 53 (E): HA 4.108 4.108 3.950 0.158 RESID 53 (E): C 179.388 179.388 179.449 -0.061 RESID 53 (E): CA 60.211 60.211 60.298 -0.088 RESID 53 (E): CB 29.143 29.143 29.469 -0.326 RESID 53 (E): H 8.974 8.974 8.796 0.178 RESID 54 (S): N 113.169 113.169 113.772 -0.603 RESID 54 (S): HA 4.384 4.384 4.311 0.073 RESID 54 (S): C 176.953 176.953 175.625 1.328 RESID 54 (S): CA 61.279 61.279 61.733 -0.454 RESID 54 (S): CB 63.402 63.402 63.156 0.246 RESID 54 (S): H 8.037 8.037 8.279 -0.242 RESID 55 (R): N 120.851 120.851 120.047 0.804 RESID 55 (R): HA 4.100 4.100 4.213 -0.113 RESID 55 (R): C 177.905 177.905 177.636 0.269 RESID 55 (R): CA 58.949 58.949 58.219 0.730 RESID 55 (R): CB 30.896 30.896 30.868 0.028 RESID 55 (R): H 8.099 8.099 7.577 0.522 RESID 56 (Y): N 113.669 113.669 116.272 -2.603 RESID 56 (Y): HA 4.687 4.687 4.584 0.103 RESID 56 (Y): C 176.069 176.069 176.436 -0.367 RESID 56 (Y): CA 59.055 59.055 58.587 0.468 RESID 56 (Y): CB 39.465 39.465 39.782 -0.317 RESID 56 (Y): H 8.158 8.158 8.182 -0.024 RESID 57 (G): N 109.856 109.856 108.756 1.100 RESID 57 (G): C 174.642 174.642 173.775 0.867 RESID 57 (G): CA 47.476 47.476 44.924 2.552 RESID 57 (G): H 7.982 7.982 8.298 -0.316 RESID 58 (V): N 112.572 112.572 113.967 -1.395 RESID 58 (V): HA 4.676 4.676 4.628 0.048 RESID 58 (V): C 174.069 174.069 173.211 0.858 RESID 58 (V): CA 59.313 59.313 59.219 0.093 RESID 58 (V): CB 34.744 34.744 34.527 0.217 RESID 58 (V): H 7.497 7.497 7.575 -0.078 RESID 59 (S): N 117.179 117.179 114.269 2.910 RESID 59 (S): HA 4.846 4.846 5.108 -0.262 RESID 59 (S): C 173.699 173.699 173.116 0.583 RESID 59 (S): CA 57.401 57.401 57.857 -0.456 RESID 59 (S): CB 64.502 64.502 64.862 -0.360 RESID 59 (S): H 8.489 8.489 8.073 0.416 RESID 60 (I): N 125.858 125.858 125.916 -0.058 RESID 60 (I): HA 4.651 4.651 4.390 0.261 RESID 60 (I): CA 57.694 57.694 58.581 -0.887 RESID 60 (I): CB 40.500 40.500 39.833 0.667 RESID 60 (I): H 8.222 8.222 9.310 -1.088 RESID 61 (P): HA 4.530 4.530 4.525 0.005 RESID 61 (P): C 177.512 177.512 177.085 0.427 RESID 61 (P): CA 63.561 63.561 62.338 1.223 RESID 61 (P): CB 32.770 32.770 32.436 0.334 RESID 62 (D): N 123.459 123.459 122.148 1.311 RESID 62 (D): HA 4.449 4.449 4.213 0.236 RESID 62 (D): C 177.284 177.284 178.150 -0.866 RESID 62 (D): CA 57.112 57.112 57.322 -0.210 RESID 62 (D): CB 40.740 40.740 40.511 0.229 RESID 62 (D): H 8.831 8.831 8.663 0.168 RESID 63 (D): N 116.794 116.794 118.466 -1.672 RESID 63 (D): HA 4.529 4.529 4.412 0.117 RESID 63 (D): C 177.294 177.294 177.021 0.273 RESID 63 (D): CA 54.956 54.956 56.519 -1.563 RESID 63 (D): CB 39.687 39.687 40.835 -1.148 RESID 63 (D): H 8.617 8.617 8.370 0.247 RESID 64 (V): N 119.209 119.209 119.416 -0.207 RESID 64 (V): HA 3.812 3.812 3.912 -0.100 RESID 64 (V): C 177.556 177.556 177.925 -0.369 RESID 64 (V): CA 65.179 65.179 64.393 0.786 RESID 64 (V): CB 32.413 32.413 32.189 0.224 RESID 64 (V): H 7.407 7.407 7.503 -0.096 RESID 65 (A): N 122.418 122.418 123.728 -1.310 RESID 65 (A): HA 3.987 3.987 3.981 0.006 RESID 65 (A): C 177.994 177.994 178.946 -0.952 RESID 65 (A): CA 54.842 54.842 54.738 0.104 RESID 65 (A): CB 18.522 18.522 18.504 0.018 RESID 65 (A): H 8.246 8.246 8.258 -0.012 RESID 66 (G): N 100.378 100.378 103.542 -3.164 RESID 66 (G): C 174.387 174.387 174.732 -0.345 RESID 66 (G): CA 46.015 46.015 45.179 0.836 RESID 66 (G): H 8.021 8.021 8.012 0.009 RESID 67 (R): N 116.838 116.838 118.479 -1.641 RESID 67 (R): HA 4.623 4.623 4.473 0.150 RESID 67 (R): C 176.509 176.509 176.346 0.163 RESID 67 (R): CA 55.883 55.883 55.800 0.083 RESID 67 (R): CB 31.911 31.911 31.674 0.237 RESID 67 (R): H 7.483 7.483 7.688 -0.205 RESID 68 (V): N 114.649 114.649 116.937 -2.288 RESID 68 (V): HA 4.468 4.468 4.037 0.431 RESID 68 (V): C 175.192 175.192 175.096 0.096 RESID 68 (V): CA 61.819 61.819 62.142 -0.323 RESID 68 (V): CB 33.624 33.624 32.802 0.822 RESID 68 (V): H 7.284 7.284 7.373 -0.089 RESID 69 (D): N 120.972 120.972 123.397 -2.425 RESID 69 (D): HA 5.264 5.264 4.858 0.406 RESID 69 (D): C 176.970 176.970 176.083 0.887 RESID 69 (D): CA 55.811 55.811 56.074 -0.263 RESID 69 (D): CB 44.441 44.441 43.272 1.169 RESID 69 (D): H 9.167 9.167 9.401 -0.234 RESID 70 (T): N 108.311 108.311 111.975 -3.664 RESID 70 (T): HA 4.939 4.939 5.072 -0.133 RESID 70 (T): CA 57.823 57.823 58.862 -1.039 RESID 70 (T): CB 71.412 71.412 70.338 1.075 RESID 70 (T): H 7.477 7.477 8.840 -1.363 RESID 71 (P): HA 4.235 4.235 4.398 -0.163 RESID 71 (P): C 177.422 177.422 177.794 -0.372 RESID 71 (P): CA 66.002 66.002 65.505 0.497 RESID 71 (P): CB 32.686 32.686 31.458 1.228 RESID 72 (R): N 117.972 117.972 116.003 1.969 RESID 72 (R): HA 3.609 3.609 4.036 -0.427 RESID 72 (R): C 177.616 177.616 178.050 -0.434 RESID 72 (R): CA 60.243 60.243 59.031 1.212 RESID 72 (R): CB 30.524 30.524 28.956 1.567 RESID 72 (R): H 9.016 9.016 8.680 0.336 RESID 73 (E): N 116.790 116.790 119.800 -3.010 RESID 73 (E): HA 4.242 4.242 4.177 0.065 RESID 73 (E): C 180.200 180.200 178.656 1.544 RESID 73 (E): CA 59.226 59.226 58.606 0.620 RESID 73 (E): CB 30.069 30.069 29.508 0.561 RESID 73 (E): H 7.838 7.838 7.931 -0.093 RESID 74 (L): N 120.656 120.656 122.235 -1.579 RESID 74 (L): HA 4.313 4.313 4.145 0.168 RESID 74 (L): C 177.023 177.023 177.990 -0.967 RESID 74 (L): CA 58.179 58.179 57.322 0.857 RESID 74 (L): CB 42.292 42.292 41.336 0.956 RESID 74 (L): H 7.703 7.703 7.740 -0.037 RESID 75 (L): N 121.434 121.434 119.859 1.575 RESID 75 (L): HA 3.894 3.894 3.922 -0.028 RESID 75 (L): C 178.169 178.169 178.946 -0.777 RESID 75 (L): CA 58.562 58.562 58.654 -0.092 RESID 75 (L): CB 42.408 42.408 40.255 2.152 RESID 75 (L): H 8.743 8.743 8.128 0.615 RESID 76 (D): N 117.849 117.849 119.723 -1.874 RESID 76 (D): HA 4.488 4.488 4.360 0.128 RESID 76 (D): C 180.127 180.127 178.790 1.337 RESID 76 (D): CA 57.487 57.487 57.431 0.056 RESID 76 (D): CB 40.085 40.085 40.844 -0.759 RESID 76 (D): H 8.711 8.711 7.636 1.075 RESID 77 (L): N 123.252 123.252 120.325 2.927 RESID 77 (L): HA 4.303 4.303 3.906 0.397 RESID 77 (L): C 180.621 180.621 179.251 1.370 RESID 77 (L): CA 58.439 58.439 58.022 0.417 RESID 77 (L): CB 42.905 42.905 41.771 1.134 RESID 77 (L): H 8.009 8.009 7.967 0.042 RESID 78 (I): N 120.216 120.216 119.089 1.127 RESID 78 (I): HA 3.750 3.750 3.588 0.162 RESID 78 (I): C 177.713 177.713 178.092 -0.379 RESID 78 (I): CA 64.757 64.757 63.721 1.036 RESID 78 (I): CB 37.402 37.402 36.467 0.935 RESID 78 (I): H 8.294 8.294 7.864 0.430 RESID 79 (N): N 118.191 118.191 118.877 -0.686 RESID 79 (N): HA 4.912 4.912 4.294 0.618 RESID 79 (N): C 179.524 179.524 177.966 1.558 RESID 79 (N): CA 55.473 55.473 56.443 -0.970 RESID 79 (N): CB 37.331 37.331 38.393 -1.062 RESID 79 (N): H 8.887 8.887 8.759 0.128 RESID 80 (G): N 110.387 110.387 107.524 2.863 RESID 80 (G): C 175.783 175.783 175.434 0.349 RESID 80 (G): CA 47.166 47.166 46.959 0.207 RESID 80 (G): H 8.436 8.436 8.544 -0.108 RESID 81 (A): N 124.420 124.420 124.183 0.237 RESID 81 (A): HA 4.460 4.460 4.177 0.283 RESID 81 (A): C 179.892 179.892 179.599 0.293 RESID 81 (A): CA 54.389 54.389 54.584 -0.195 RESID 81 (A): CB 18.824 18.824 18.451 0.373 RESID 81 (A): H 7.606 7.606 7.569 0.037 RESID 82 (L): N 120.239 120.239 119.745 0.494 RESID 82 (L): HA 4.214 4.214 4.130 0.084 RESID 82 (L): C 178.884 178.884 178.212 0.672 RESID 82 (L): CA 57.098 57.098 57.088 0.010 RESID 82 (L): CB 42.739 42.739 41.838 0.901 RESID 82 (L): H 8.285 8.285 8.433 -0.148 RESID 83 (A): N 121.614 121.614 120.940 0.674 RESID 83 (A): HA 4.299 4.299 4.175 0.124 RESID 83 (A): C 178.788 178.788 179.116 -0.328 RESID 83 (A): CA 54.049 54.049 54.341 -0.292 RESID 83 (A): CB 18.944 18.944 18.476 0.468 RESID 83 (A): H 7.973 7.973 8.057 -0.084 RESID 84 (E): N 117.412 117.412 118.487 -1.075 RESID 84 (E): HA 4.385 4.385 4.263 0.122 RESID 84 (E): C 176.406 176.406 178.037 -1.631 RESID 84 (E): CA 56.872 56.872 57.453 -0.581 RESID 84 (E): CB 29.773 29.773 29.783 -0.010 RESID 84 (E): H 7.753 7.753 7.856 -0.103 RESID 85 (A): N 124.256 124.256 120.603 3.653 RESID 85 (A): HA 4.471 4.471 4.317 0.154 RESID 85 (A): C 176.625 176.625 177.022 -0.397 RESID 85 (A): CA 52.679 52.679 52.822 -0.142 RESID 85 (A): CB 19.702 19.702 19.685 0.017 RESID 85 (A): H 7.832 7.832 7.691 0.141 N HA C CA CB H RESID 3 (T): 3.952 -0.074 -0.927 0.765 0.996 0.441 RESID 4 (L): 0.640 -0.009 1.508 0.084 -0.397 0.391 RESID 5 (L): -3.697 0.192 1.739 0.847 0.891 1.227 RESID 6 (T): -2.073 0.085 0.599 0.088 2.274 1.011 RESID 7 (T): -0.446 -0.076 0.740 0.130 0.464 0.299 RESID 8 (D): 1.887 0.217 0.632 0.855 1.449 -0.335 RESID 9 (D): 1.440 -0.052 1.451 1.399 -0.012 0.137 RESID 10 (L): -0.543 0.104 -0.700 0.514 0.084 0.506 RESID 11 (R): 2.027 -0.383 -0.166 1.418 0.413 0.445 RESID 12 (R): -2.319 -0.201 0.403 0.926 0.044 0.366 RESID 13 (A): -3.477 0.239 0.469 -0.155 0.305 -0.544 RESID 14 (L): 1.157 0.254 1.368 0.587 0.279 -0.064 RESID 15 (V): 0.856 0.173 0.678 -0.135 0.829 0.658 RESID 16 (E): 0.211 0.177 0.413 -0.241 0.149 -0.379 RESID 17 (S): 1.807 0.197 -0.044 0.064 0.489 -0.264 RESID 18 (A): 0.760 -0.287 1.416 2.103 -1.160 0.099 RESID 19 (G): 1.593 ----- -0.061 0.043 ----- -0.410 RESID 20 (E): 3.227 0.031 0.614 0.855 0.733 0.395 RESID 21 (T): -1.710 -0.020 0.897 -0.060 0.961 0.095 RESID 22 (D): -0.011 0.137 0.428 -0.103 1.201 0.416 RESID 23 (G): -4.201 ----- 0.392 0.989 ----- 0.343 RESID 24 (T): 1.929 -0.366 -0.044 2.875 -0.073 0.419 RESID 25 (D): 4.470 0.025 0.848 1.240 0.456 0.063 RESID 26 (L): 3.099 0.151 -0.435 -1.433 -1.009 0.962 RESID 27 (S): 1.217 -0.215 0.215 1.118 1.706 0.280 RESID 28 (G): -1.033 ----- 2.652 0.519 ----- 0.900 RESID 29 (D): 0.824 0.021 0.708 0.688 -0.409 0.223 RESID 30 (F): 1.156 0.121 -0.057 0.870 2.314 0.322 RESID 31 (L): -1.948 -0.660 -0.675 1.271 1.649 -0.051 RESID 32 (D): -4.670 0.384 0.057 -0.414 0.452 0.325 RESID 33 (L): 1.540 -0.295 0.154 0.873 -2.786 -0.098 RESID 34 (R): -3.451 -0.037 2.214 1.243 -1.950 0.157 RESID 35 (F): 3.031 0.240 1.362 0.432 -0.916 0.153 RESID 36 (E): 0.350 0.211 0.934 0.744 0.479 0.657 RESID 37 (D): -1.992 0.317 0.415 -0.242 0.470 -0.023 RESID 38 (I): 0.102 0.213 0.159 1.279 1.941 0.456 RESID 39 (G): -0.223 ----- -0.131 1.070 ----- 0.139 RESID 40 (Y): 0.323 0.134 -0.455 -1.915 1.968 -0.279 RESID 41 (D): 0.334 -0.109 -1.281 0.240 -2.113 -0.131 RESID 42 (S): -2.363 0.072 -0.709 -0.766 3.238 ----- RESID 43 (L): 1.284 0.238 0.206 0.839 -0.149 -0.327 RESID 44 (A): 2.242 0.085 1.974 0.502 0.254 0.288 RESID 45 (L): 1.402 -0.460 0.447 1.735 0.295 0.587 RESID 46 (M): 0.768 0.276 1.962 -1.112 0.103 0.494 RESID 47 (E): 1.373 0.251 0.100 -0.184 -0.587 0.279 RESID 48 (T): 1.841 -0.040 -0.032 1.174 -0.839 0.133 RESID 49 (A): 0.903 -0.102 -0.691 1.252 -0.567 0.690 RESID 50 (A): -2.068 -0.137 1.942 0.631 -0.045 -0.109 RESID 51 (R): 1.664 0.094 1.059 0.937 0.588 0.244 RESID 52 (L): 1.238 -0.073 0.211 0.778 0.953 0.697 RESID 53 (E): -1.187 0.158 -0.061 -0.088 -0.326 0.178 RESID 54 (S): -0.603 0.073 1.328 -0.454 0.246 -0.242 RESID 55 (R): 0.804 -0.113 0.269 0.730 0.028 0.522 RESID 56 (Y): -2.603 0.103 -0.367 0.468 -0.317 -0.024 RESID 57 (G): 1.100 ----- 0.867 2.552 ----- -0.316 RESID 58 (V): -1.395 0.048 0.858 0.093 0.217 -0.078 RESID 59 (S): 2.910 -0.262 0.583 -0.456 -0.360 0.416 RESID 60 (I): -0.058 0.261 ----- -0.887 0.667 -1.088 RESID 61 (P): ----- 0.005 0.427 1.223 0.334 ----- RESID 62 (D): 1.311 0.236 -0.866 -0.210 0.229 0.168 RESID 63 (D): -1.672 0.117 0.273 -1.563 -1.148 0.247 RESID 64 (V): -0.207 -0.100 -0.369 0.786 0.224 -0.096 RESID 65 (A): -1.310 0.006 -0.952 0.104 0.018 -0.012 RESID 66 (G): -3.164 ----- -0.345 0.836 ----- 0.009 RESID 67 (R): -1.641 0.150 0.163 0.083 0.237 -0.205 RESID 68 (V): -2.288 0.431 0.096 -0.323 0.822 -0.089 RESID 69 (D): -2.425 0.406 0.887 -0.263 1.169 -0.234 RESID 70 (T): -3.664 -0.133 ----- -1.039 1.075 -1.363 RESID 71 (P): ----- -0.163 -0.372 0.497 1.228 ----- RESID 72 (R): 1.969 -0.427 -0.434 1.212 1.567 0.336 RESID 73 (E): -3.010 0.065 1.544 0.620 0.561 -0.093 RESID 74 (L): -1.579 0.168 -0.967 0.857 0.956 -0.037 RESID 75 (L): 1.575 -0.028 -0.777 -0.092 2.152 0.615 RESID 76 (D): -1.874 0.128 1.337 0.056 -0.759 1.075 RESID 77 (L): 2.927 0.397 1.370 0.417 1.134 0.042 RESID 78 (I): 1.127 0.162 -0.379 1.036 0.935 0.430 RESID 79 (N): -0.686 0.618 1.558 -0.970 -1.062 0.128 RESID 80 (G): 2.863 ----- 0.349 0.207 ----- -0.108 RESID 81 (A): 0.237 0.283 0.293 -0.195 0.373 0.037 RESID 82 (L): 0.494 0.084 0.672 0.010 0.901 -0.148 RESID 83 (A): 0.674 0.124 -0.328 -0.292 0.468 -0.084 RESID 84 (E): -1.075 0.122 -1.631 -0.581 -0.010 -0.103 RESID 85 (A): 3.653 0.154 -0.397 -0.142 0.017 0.141 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 81 Average Difference: -0.069 +/- 2.065 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 91 Average Difference: -0.081 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 82 Average Difference: -0.331 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 84 Average Difference: -0.373 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 77 Average Difference: -0.350 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 80 Average Difference: -0.154 +/- 0.423 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.500 -0.221 RESID 2 (A): C 173.785 173.785 178.235 -4.450 RESID 2 (A): CA 52.136 52.136 52.804 -0.668 RESID 2 (A): CB 20.083 20.083 19.262 0.821 RESID 3 (T): N 117.799 117.799 116.074 1.725 RESID 3 (T): HA 4.398 4.398 4.495 -0.097 RESID 3 (T): C 172.979 172.979 172.902 0.077 RESID 3 (T): CA 62.907 62.907 61.828 1.079 RESID 3 (T): CB 70.082 70.082 68.466 1.616 RESID 3 (T): H 8.703 8.703 7.891 0.812 RESID 4 (L): N 124.656 124.656 126.446 -1.790 RESID 4 (L): HA 4.373 4.373 4.645 -0.272 RESID 4 (L): C 177.215 177.215 174.730 2.485 RESID 4 (L): CA 54.852 54.852 53.824 1.028 RESID 4 (L): CB 42.864 42.864 45.485 -2.621 RESID 4 (L): H 8.155 8.155 7.654 0.501 RESID 5 (L): N 124.772 124.772 124.870 -0.098 RESID 5 (L): HA 4.530 4.530 4.539 -0.009 RESID 5 (L): C 177.915 177.915 175.702 2.213 RESID 5 (L): CA 55.564 55.564 54.396 1.168 RESID 5 (L): CB 42.806 42.806 42.862 -0.056 RESID 5 (L): H 9.421 9.421 8.271 1.150 RESID 6 (T): N 115.077 115.077 116.591 -1.514 RESID 6 (T): HA 4.745 4.745 4.694 0.051 RESID 6 (T): C 175.958 175.958 175.291 0.667 RESID 6 (T): CA 60.159 60.159 60.188 -0.029 RESID 6 (T): CB 72.442 72.442 70.879 1.563 RESID 6 (T): H 9.006 9.006 8.124 0.882 RESID 7 (T): N 115.895 115.895 115.413 0.482 RESID 7 (T): HA 3.867 3.867 3.975 -0.108 RESID 7 (T): C 176.622 176.622 176.367 0.255 RESID 7 (T): CA 67.331 67.331 65.941 1.390 RESID 7 (T): CB 68.496 68.496 68.762 -0.266 RESID 7 (T): H 8.864 8.864 8.372 0.492 RESID 8 (D): N 120.253 120.253 120.774 -0.521 RESID 8 (D): HA 4.629 4.629 4.481 0.148 RESID 8 (D): C 178.593 178.593 177.546 1.047 RESID 8 (D): CA 57.740 57.740 57.548 0.192 RESID 8 (D): CB 41.273 41.273 40.936 0.337 RESID 8 (D): H 8.289 8.289 8.371 -0.082 RESID 9 (D): N 120.653 120.653 119.993 0.660 RESID 9 (D): HA 4.560 4.560 4.489 0.071 RESID 9 (D): C 179.465 179.465 178.249 1.216 RESID 9 (D): CA 57.608 57.608 56.968 0.640 RESID 9 (D): CB 41.559 41.559 41.305 0.254 RESID 9 (D): H 7.916 7.916 7.579 0.337 RESID 10 (L): N 121.585 121.585 121.463 0.122 RESID 10 (L): HA 4.216 4.216 4.114 0.102 RESID 10 (L): C 177.517 177.517 178.276 -0.759 RESID 10 (L): CA 58.031 58.031 57.838 0.193 RESID 10 (L): CB 42.146 42.146 42.044 0.102 RESID 10 (L): H 8.086 8.086 8.030 0.056 RESID 11 (R): N 120.099 120.099 118.536 1.563 RESID 11 (R): HA 3.514 3.514 4.002 -0.488 RESID 11 (R): C 177.769 177.769 178.576 -0.807 RESID 11 (R): CA 60.715 60.715 60.147 0.568 RESID 11 (R): CB 30.775 30.775 30.265 0.510 RESID 11 (R): H 8.852 8.852 8.134 0.718 RESID 12 (R): N 115.840 115.840 118.738 -2.898 RESID 12 (R): HA 4.032 4.032 4.185 -0.153 RESID 12 (R): C 178.492 178.492 178.363 0.129 RESID 12 (R): CA 59.592 59.592 58.753 0.839 RESID 12 (R): CB 30.583 30.583 30.261 0.322 RESID 12 (R): H 7.996 7.996 7.678 0.318 RESID 13 (A): N 120.184 120.184 123.985 -3.801 RESID 13 (A): HA 4.401 4.401 4.112 0.289 RESID 13 (A): C 180.114 180.114 179.521 0.593 RESID 13 (A): CA 54.938 54.938 55.340 -0.402 RESID 13 (A): CB 18.756 18.756 18.605 0.151 RESID 13 (A): H 7.705 7.705 8.249 -0.544 RESID 14 (L): N 119.427 119.427 118.903 0.524 RESID 14 (L): HA 4.424 4.424 4.199 0.225 RESID 14 (L): C 179.766 179.766 178.734 1.032 RESID 14 (L): CA 57.568 57.568 57.941 -0.373 RESID 14 (L): CB 42.039 42.039 42.067 -0.028 RESID 14 (L): H 8.424 8.424 8.466 -0.042 RESID 15 (V): N 121.004 121.004 118.957 2.047 RESID 15 (V): HA 3.920 3.920 3.647 0.273 RESID 15 (V): C 179.014 179.014 178.987 0.027 RESID 15 (V): CA 66.259 66.259 66.872 -0.613 RESID 15 (V): CB 32.137 32.137 31.738 0.400 RESID 15 (V): H 8.519 8.519 7.415 1.104 RESID 16 (E): N 119.984 119.984 119.263 0.721 RESID 16 (E): HA 4.206 4.206 3.965 0.241 RESID 16 (E): C 178.547 178.547 178.518 0.029 RESID 16 (E): CA 59.042 59.042 59.513 -0.471 RESID 16 (E): CB 29.692 29.692 29.514 0.178 RESID 16 (E): H 8.218 8.218 8.144 0.074 RESID 17 (S): N 113.928 113.928 112.684 1.244 RESID 17 (S): HA 4.577 4.577 4.424 0.153 RESID 17 (S): C 174.273 174.273 174.013 0.260 RESID 17 (S): CA 59.940 59.940 59.982 -0.042 RESID 17 (S): CB 64.378 64.378 63.492 0.886 RESID 17 (S): H 7.798 7.798 7.701 0.097 RESID 18 (A): N 123.357 123.357 120.855 2.502 RESID 18 (A): HA 4.347 4.347 4.336 0.011 RESID 18 (A): C 178.292 178.292 177.781 0.511 RESID 18 (A): CA 52.991 52.991 51.594 1.397 RESID 18 (A): CB 19.965 19.965 19.017 0.948 RESID 18 (A): H 7.813 7.813 7.750 0.063 RESID 19 (G): N 107.711 107.711 108.523 -0.812 RESID 19 (G): C 174.440 174.440 173.895 0.545 RESID 19 (G): CA 45.650 45.650 45.858 -0.208 RESID 19 (G): H 8.256 8.256 7.753 0.503 RESID 20 (E): N 120.763 120.763 120.820 -0.057 RESID 20 (E): HA 4.477 4.477 4.511 -0.034 RESID 20 (E): C 176.905 176.905 174.725 2.180 RESID 20 (E): CA 56.896 56.896 56.169 0.727 RESID 20 (E): CB 30.160 30.160 31.319 -1.159 RESID 20 (E): H 8.508 8.508 8.037 0.471 RESID 21 (T): N 114.316 114.316 117.115 -2.799 RESID 21 (T): HA 4.529 4.529 4.370 0.159 RESID 21 (T): C 174.564 174.564 172.613 1.951 RESID 21 (T): CA 61.942 61.942 61.699 0.243 RESID 21 (T): CB 70.323 70.323 69.449 0.874 RESID 21 (T): H 8.258 8.258 8.262 -0.004 RESID 22 (D): N 122.479 122.479 122.090 0.389 RESID 22 (D): HA 4.728 4.728 4.737 -0.009 RESID 22 (D): C 176.913 176.913 175.832 1.081 RESID 22 (D): CA 54.806 54.806 53.626 1.180 RESID 22 (D): CB 41.144 41.144 40.202 0.942 RESID 22 (D): H 8.506 8.506 8.424 0.082 RESID 23 (G): N 109.608 109.608 109.422 0.186 RESID 23 (G): C 174.806 174.806 174.405 0.401 RESID 23 (G): CA 45.969 45.969 44.670 1.299 RESID 23 (G): H 8.503 8.503 8.500 0.003 RESID 24 (T): N 116.205 116.205 112.872 3.333 RESID 24 (T): HA 4.333 4.333 3.953 0.380 RESID 24 (T): C 174.247 174.247 173.894 0.353 RESID 24 (T): CA 63.240 63.240 62.736 0.504 RESID 24 (T): CB 70.056 70.056 68.481 1.575 RESID 24 (T): H 8.152 8.152 7.400 0.752 RESID 25 (D): N 124.096 124.096 122.076 2.020 RESID 25 (D): HA 4.718 4.718 4.721 -0.003 RESID 25 (D): C 176.223 176.223 174.941 1.282 RESID 25 (D): CA 54.536 54.536 54.429 0.107 RESID 25 (D): CB 41.163 41.163 40.669 0.494 RESID 25 (D): H 8.620 8.620 8.524 0.096 RESID 26 (L): N 123.934 123.934 122.401 1.533 RESID 26 (L): HA 4.365 4.365 4.162 0.203 RESID 26 (L): C 176.356 176.356 175.928 0.428 RESID 26 (L): CA 54.374 54.374 53.951 0.423 RESID 26 (L): CB 41.235 41.235 42.826 -1.591 RESID 26 (L): H 8.482 8.482 7.563 0.919 RESID 27 (S): N 115.330 115.330 113.771 1.559 RESID 27 (S): HA 4.300 4.300 4.446 -0.146 RESID 27 (S): C 175.077 175.077 175.070 0.007 RESID 27 (S): CA 59.917 59.917 57.772 2.145 RESID 27 (S): CB 64.229 64.229 63.788 0.441 RESID 27 (S): H 8.214 8.214 7.361 0.853 RESID 28 (G): N 111.630 111.630 114.825 -3.195 RESID 28 (G): C 174.303 174.303 173.877 0.426 RESID 28 (G): CA 45.500 45.500 45.457 0.043 RESID 28 (G): H 8.592 8.592 8.708 -0.116 RESID 29 (D): N 123.552 123.552 124.767 -1.215 RESID 29 (D): HA 4.851 4.851 4.798 0.053 RESID 29 (D): C 176.494 176.494 175.110 1.384 RESID 29 (D): CA 54.312 54.312 54.323 -0.011 RESID 29 (D): CB 39.771 39.771 40.445 -0.674 RESID 29 (D): H 8.690 8.690 8.520 0.170 RESID 30 (F): N 122.578 122.578 119.601 2.977 RESID 30 (F): HA 4.764 4.764 4.710 0.054 RESID 30 (F): C 175.529 175.529 175.475 0.054 RESID 30 (F): CA 57.493 57.493 56.804 0.689 RESID 30 (F): CB 40.639 40.639 39.286 1.353 RESID 30 (F): H 8.076 8.076 7.906 0.170 RESID 31 (L): N 119.188 119.188 123.617 -4.429 RESID 31 (L): HA 3.302 3.302 3.660 -0.358 RESID 31 (L): C 176.503 176.503 175.849 0.654 RESID 31 (L): CA 57.940 57.940 56.921 1.019 RESID 31 (L): CB 42.218 42.218 41.597 0.621 RESID 31 (L): H 7.535 7.535 7.739 -0.204 RESID 32 (D): N 112.101 112.101 112.910 -0.809 RESID 32 (D): HA 5.047 5.047 4.484 0.563 RESID 32 (D): C 176.064 176.064 175.470 0.594 RESID 32 (D): CA 53.755 53.755 52.961 0.794 RESID 32 (D): CB 41.824 41.824 40.452 1.372 RESID 32 (D): H 8.087 8.087 8.061 0.026 RESID 33 (L): N 122.380 122.380 122.208 0.172 RESID 33 (L): HA 4.309 4.309 4.402 -0.093 RESID 33 (L): C 174.879 174.879 175.820 -0.941 RESID 33 (L): CA 54.566 54.566 54.429 0.137 RESID 33 (L): CB 42.528 42.528 43.402 -0.874 RESID 33 (L): H 7.222 7.222 7.282 -0.060 RESID 34 (R): N 116.439 116.439 123.873 -7.434 RESID 34 (R): HA 4.725 4.725 4.319 0.406 RESID 34 (R): C 179.778 179.778 177.369 2.409 RESID 34 (R): CA 55.536 55.536 56.126 -0.590 RESID 34 (R): CB 30.173 30.173 30.858 -0.685 RESID 34 (R): H 8.487 8.487 8.325 0.162 RESID 35 (F): N 123.548 123.548 121.508 2.040 RESID 35 (F): HA 4.385 4.385 4.217 0.168 RESID 35 (F): C 178.776 178.776 177.816 0.960 RESID 35 (F): CA 63.121 63.121 62.848 0.273 RESID 35 (F): CB 37.967 37.967 38.568 -0.601 RESID 35 (F): H 8.455 8.455 8.180 0.275 RESID 36 (E): N 117.380 117.380 117.592 -0.212 RESID 36 (E): HA 4.358 4.358 4.128 0.230 RESID 36 (E): C 178.612 178.612 177.957 0.655 RESID 36 (E): CA 59.145 59.145 58.867 0.278 RESID 36 (E): CB 29.301 29.301 29.169 0.132 RESID 36 (E): H 9.560 9.560 8.824 0.736 RESID 37 (D): N 118.596 118.596 120.140 -1.544 RESID 37 (D): HA 4.810 4.810 4.501 0.309 RESID 37 (D): C 177.993 177.993 178.113 -0.120 RESID 37 (D): CA 56.474 56.474 56.870 -0.396 RESID 37 (D): CB 41.411 41.411 41.086 0.325 RESID 37 (D): H 7.546 7.546 7.635 -0.089 RESID 38 (I): N 113.080 113.080 112.835 0.245 RESID 38 (I): HA 4.663 4.663 4.563 0.100 RESID 38 (I): C 176.140 176.140 176.320 -0.180 RESID 38 (I): CA 62.038 62.038 61.293 0.745 RESID 38 (I): CB 38.755 38.755 37.388 1.367 RESID 38 (I): H 7.725 7.725 7.612 0.113 RESID 39 (G): N 107.376 107.376 108.157 -0.781 RESID 39 (G): C 174.497 174.497 174.301 0.196 RESID 39 (G): CA 46.580 46.580 45.689 0.891 RESID 39 (G): H 7.736 7.736 7.615 0.121 RESID 40 (Y): N 121.883 121.883 120.238 1.645 RESID 40 (Y): HA 4.583 4.583 4.593 -0.010 RESID 40 (Y): C 174.479 174.479 174.830 -0.351 RESID 40 (Y): CA 58.153 58.153 57.593 0.560 RESID 40 (Y): CB 40.535 40.535 39.547 0.988 RESID 40 (Y): H 8.059 8.059 8.491 -0.432 RESID 41 (D): N 124.021 124.021 124.206 -0.185 RESID 41 (D): HA 4.739 4.739 4.869 -0.130 RESID 41 (D): C 175.831 175.831 176.867 -1.036 RESID 41 (D): CA 52.669 52.669 53.419 -0.750 RESID 41 (D): CB 42.015 42.015 42.921 -0.906 RESID 41 (D): H 7.992 7.992 8.176 -0.184 RESID 42 (S): N 114.198 114.198 116.792 -2.594 RESID 42 (S): HA 4.272 4.272 4.123 0.149 RESID 42 (S): C 176.102 176.102 176.478 -0.376 RESID 42 (S): CA 60.657 60.657 61.460 -0.803 RESID 42 (S): CB 66.110 66.110 62.496 3.614 RESID 43 (L): N 124.254 124.254 122.288 1.966 RESID 43 (L): HA 4.269 4.269 4.035 0.234 RESID 43 (L): C 179.140 179.140 179.009 0.131 RESID 43 (L): CA 58.567 58.567 57.355 1.212 RESID 43 (L): CB 41.178 41.178 41.211 -0.033 RESID 43 (L): H 7.792 7.792 8.233 -0.441 RESID 44 (A): N 123.473 123.473 121.561 1.912 RESID 44 (A): HA 4.318 4.318 4.153 0.165 RESID 44 (A): C 181.903 181.903 179.990 1.913 RESID 44 (A): CA 55.068 55.068 54.494 0.574 RESID 44 (A): CB 18.556 18.556 18.584 -0.028 RESID 44 (A): H 8.140 8.140 7.685 0.455 RESID 45 (L): N 121.524 121.524 121.138 0.386 RESID 45 (L): HA 3.898 3.898 4.287 -0.389 RESID 45 (L): C 179.040 179.040 178.418 0.622 RESID 45 (L): CA 58.475 58.475 56.596 1.879 RESID 45 (L): CB 41.780 41.780 41.309 0.471 RESID 45 (L): H 8.442 8.442 7.686 0.756 RESID 46 (M): N 119.769 119.769 119.314 0.455 RESID 46 (M): HA 4.265 4.265 3.907 0.358 RESID 46 (M): C 180.609 180.609 178.512 2.097 RESID 46 (M): CA 58.853 58.853 59.987 -1.134 RESID 46 (M): CB 32.119 32.119 31.916 0.203 RESID 46 (M): H 8.234 8.234 8.430 -0.196 RESID 47 (E): N 121.097 121.097 119.113 1.984 RESID 47 (E): HA 4.228 4.228 4.057 0.171 RESID 47 (E): C 179.333 179.333 179.292 0.041 RESID 47 (E): CA 59.644 59.644 59.508 0.136 RESID 47 (E): CB 28.977 28.977 29.147 -0.170 RESID 47 (E): H 8.517 8.517 8.014 0.503 RESID 48 (T): N 118.834 118.834 116.392 2.442 RESID 48 (T): HA 3.961 3.961 4.073 -0.112 RESID 48 (T): C 176.348 176.348 176.485 -0.137 RESID 48 (T): CA 67.842 67.842 66.103 1.739 RESID 48 (T): CB 68.056 68.056 68.848 -0.792 RESID 48 (T): H 8.325 8.325 8.017 0.308 RESID 49 (A): N 123.924 123.924 123.044 0.880 RESID 49 (A): HA 3.926 3.926 4.045 -0.119 RESID 49 (A): C 178.608 178.608 179.217 -0.609 RESID 49 (A): CA 56.247 56.247 55.059 1.188 RESID 49 (A): CB 17.569 17.569 18.137 -0.567 RESID 49 (A): H 8.747 8.747 8.069 0.678 RESID 50 (A): N 119.691 119.691 121.578 -1.887 RESID 50 (A): HA 4.269 4.269 4.218 0.051 RESID 50 (A): C 181.310 181.310 179.349 1.961 RESID 50 (A): CA 55.422 55.422 54.908 0.514 RESID 50 (A): CB 18.171 18.171 18.159 0.012 RESID 50 (A): H 8.245 8.245 8.137 0.108 RESID 51 (R): N 119.913 119.913 118.217 1.696 RESID 51 (R): HA 4.247 4.247 4.160 0.087 RESID 51 (R): C 179.808 179.808 178.718 1.090 RESID 51 (R): CA 59.673 59.673 58.800 0.873 RESID 51 (R): CB 30.539 30.539 29.998 0.541 RESID 51 (R): H 8.129 8.129 7.764 0.365 RESID 52 (L): N 120.624 120.624 119.795 0.829 RESID 52 (L): HA 4.319 4.319 4.417 -0.098 RESID 52 (L): C 179.192 179.192 178.938 0.254 RESID 52 (L): CA 58.253 58.253 57.501 0.752 RESID 52 (L): CB 42.812 42.812 42.030 0.782 RESID 52 (L): H 8.423 8.423 7.785 0.638 RESID 53 (E): N 119.779 119.779 120.519 -0.740 RESID 53 (E): HA 4.108 4.108 3.956 0.152 RESID 53 (E): C 179.388 179.388 179.496 -0.108 RESID 53 (E): CA 60.211 60.211 60.040 0.171 RESID 53 (E): CB 29.143 29.143 29.401 -0.258 RESID 53 (E): H 8.974 8.974 8.921 0.053 RESID 54 (S): N 113.169 113.169 113.680 -0.511 RESID 54 (S): HA 4.384 4.384 4.203 0.181 RESID 54 (S): C 176.953 176.953 175.536 1.417 RESID 54 (S): CA 61.279 61.279 61.853 -0.575 RESID 54 (S): CB 63.402 63.402 63.098 0.304 RESID 54 (S): H 8.037 8.037 7.948 0.089 RESID 55 (R): N 120.851 120.851 120.116 0.735 RESID 55 (R): HA 4.100 4.100 4.086 0.014 RESID 55 (R): C 177.905 177.905 177.753 0.152 RESID 55 (R): CA 58.949 58.949 58.148 0.801 RESID 55 (R): CB 30.896 30.896 30.374 0.522 RESID 55 (R): H 8.099 8.099 7.542 0.557 RESID 56 (Y): N 113.669 113.669 116.365 -2.696 RESID 56 (Y): HA 4.687 4.687 4.600 0.087 RESID 56 (Y): C 176.069 176.069 175.893 0.176 RESID 56 (Y): CA 59.055 59.055 58.689 0.366 RESID 56 (Y): CB 39.465 39.465 39.224 0.241 RESID 56 (Y): H 8.158 8.158 7.961 0.197 RESID 57 (G): N 109.856 109.856 108.219 1.637 RESID 57 (G): C 174.642 174.642 174.158 0.484 RESID 57 (G): CA 47.476 47.476 45.187 2.289 RESID 57 (G): H 7.982 7.982 7.940 0.042 RESID 58 (V): N 112.572 112.572 115.190 -2.618 RESID 58 (V): HA 4.676 4.676 4.633 0.043 RESID 58 (V): C 174.069 174.069 173.252 0.817 RESID 58 (V): CA 59.313 59.313 59.256 0.057 RESID 58 (V): CB 34.744 34.744 34.761 -0.017 RESID 58 (V): H 7.497 7.497 7.716 -0.219 RESID 59 (S): N 117.179 117.179 114.324 2.855 RESID 59 (S): HA 4.846 4.846 5.233 -0.387 RESID 59 (S): C 173.699 173.699 173.160 0.539 RESID 59 (S): CA 57.401 57.401 57.656 -0.255 RESID 59 (S): CB 64.502 64.502 64.854 -0.352 RESID 59 (S): H 8.489 8.489 8.017 0.472 RESID 60 (I): N 125.858 125.858 125.710 0.148 RESID 60 (I): HA 4.651 4.651 4.443 0.208 RESID 60 (I): CA 57.694 57.694 58.370 -0.676 RESID 60 (I): CB 40.500 40.500 39.391 1.109 RESID 60 (I): H 8.222 8.222 8.955 -0.733 RESID 61 (P): HA 4.530 4.530 4.526 0.004 RESID 61 (P): C 177.512 177.512 177.482 0.030 RESID 61 (P): CA 63.561 63.561 62.290 1.271 RESID 61 (P): CB 32.770 32.770 32.367 0.403 RESID 62 (D): N 123.459 123.459 123.279 0.180 RESID 62 (D): HA 4.449 4.449 4.167 0.282 RESID 62 (D): C 177.284 177.284 177.651 -0.367 RESID 62 (D): CA 57.112 57.112 57.716 -0.604 RESID 62 (D): CB 40.740 40.740 40.365 0.375 RESID 62 (D): H 8.831 8.831 8.758 0.073 RESID 63 (D): N 116.794 116.794 119.691 -2.897 RESID 63 (D): HA 4.529 4.529 4.447 0.082 RESID 63 (D): C 177.294 177.294 177.933 -0.639 RESID 63 (D): CA 54.956 54.956 56.569 -1.613 RESID 63 (D): CB 39.687 39.687 40.575 -0.888 RESID 63 (D): H 8.617 8.617 8.722 -0.105 RESID 64 (V): N 119.209 119.209 119.658 -0.449 RESID 64 (V): HA 3.812 3.812 3.861 -0.049 RESID 64 (V): C 177.556 177.556 178.029 -0.473 RESID 64 (V): CA 65.179 65.179 64.761 0.418 RESID 64 (V): CB 32.413 32.413 31.986 0.427 RESID 64 (V): H 7.407 7.407 7.306 0.101 RESID 65 (A): N 122.418 122.418 123.848 -1.430 RESID 65 (A): HA 3.987 3.987 4.041 -0.054 RESID 65 (A): C 177.994 177.994 179.011 -1.017 RESID 65 (A): CA 54.842 54.842 54.837 0.005 RESID 65 (A): CB 18.522 18.522 18.311 0.211 RESID 65 (A): H 8.246 8.246 8.512 -0.266 RESID 66 (G): N 100.378 100.378 103.826 -3.448 RESID 66 (G): C 174.387 174.387 174.658 -0.271 RESID 66 (G): CA 46.015 46.015 44.772 1.243 RESID 66 (G): H 8.021 8.021 8.040 -0.019 RESID 67 (R): N 116.838 116.838 120.169 -3.331 RESID 67 (R): HA 4.623 4.623 4.469 0.154 RESID 67 (R): C 176.509 176.509 176.821 -0.312 RESID 67 (R): CA 55.883 55.883 56.208 -0.325 RESID 67 (R): CB 31.911 31.911 31.494 0.417 RESID 67 (R): H 7.483 7.483 7.492 -0.009 RESID 68 (V): N 114.649 114.649 116.801 -2.152 RESID 68 (V): HA 4.468 4.468 4.116 0.352 RESID 68 (V): C 175.192 175.192 175.139 0.053 RESID 68 (V): CA 61.819 61.819 62.146 -0.327 RESID 68 (V): CB 33.624 33.624 32.541 1.083 RESID 68 (V): H 7.284 7.284 7.378 -0.094 RESID 69 (D): N 120.972 120.972 121.392 -0.420 RESID 69 (D): HA 5.264 5.264 4.781 0.483 RESID 69 (D): C 176.970 176.970 175.814 1.156 RESID 69 (D): CA 55.811 55.811 56.204 -0.393 RESID 69 (D): CB 44.441 44.441 42.160 2.281 RESID 69 (D): H 9.167 9.167 8.731 0.436 RESID 70 (T): N 108.311 108.311 109.021 -0.710 RESID 70 (T): HA 4.939 4.939 4.698 0.241 RESID 70 (T): CA 57.823 57.823 58.930 -1.107 RESID 70 (T): CB 71.412 71.412 70.168 1.244 RESID 70 (T): H 7.477 7.477 7.717 -0.240 RESID 71 (P): HA 4.235 4.235 4.260 -0.025 RESID 71 (P): C 177.422 177.422 177.747 -0.325 RESID 71 (P): CA 66.002 66.002 65.734 0.268 RESID 71 (P): CB 32.686 32.686 31.439 1.247 RESID 72 (R): N 117.972 117.972 116.129 1.843 RESID 72 (R): HA 3.609 3.609 3.918 -0.309 RESID 72 (R): C 177.616 177.616 178.027 -0.411 RESID 72 (R): CA 60.243 60.243 59.368 0.875 RESID 72 (R): CB 30.524 30.524 28.992 1.532 RESID 72 (R): H 9.016 9.016 7.620 1.396 RESID 73 (E): N 116.790 116.790 120.688 -3.898 RESID 73 (E): HA 4.242 4.242 4.081 0.161 RESID 73 (E): C 180.200 180.200 178.944 1.256 RESID 73 (E): CA 59.226 59.226 59.248 -0.022 RESID 73 (E): CB 30.069 30.069 28.973 1.096 RESID 73 (E): H 7.838 7.838 7.991 -0.153 RESID 74 (L): N 120.656 120.656 121.502 -0.846 RESID 74 (L): HA 4.313 4.313 4.130 0.183 RESID 74 (L): C 177.023 177.023 178.427 -1.404 RESID 74 (L): CA 58.179 58.179 57.725 0.454 RESID 74 (L): CB 42.292 42.292 41.459 0.833 RESID 74 (L): H 7.703 7.703 7.417 0.286 RESID 75 (L): N 121.434 121.434 120.439 0.995 RESID 75 (L): HA 3.894 3.894 3.832 0.062 RESID 75 (L): C 178.169 178.169 178.995 -0.826 RESID 75 (L): CA 58.562 58.562 58.661 -0.099 RESID 75 (L): CB 42.408 42.408 40.247 2.161 RESID 75 (L): H 8.743 8.743 8.455 0.288 RESID 76 (D): N 117.849 117.849 119.403 -1.554 RESID 76 (D): HA 4.488 4.488 4.350 0.138 RESID 76 (D): C 180.127 180.127 178.938 1.189 RESID 76 (D): CA 57.487 57.487 57.383 0.104 RESID 76 (D): CB 40.085 40.085 40.861 -0.776 RESID 76 (D): H 8.711 8.711 8.090 0.621 RESID 77 (L): N 123.252 123.252 120.569 2.683 RESID 77 (L): HA 4.303 4.303 3.934 0.369 RESID 77 (L): C 180.621 180.621 179.123 1.498 RESID 77 (L): CA 58.439 58.439 57.976 0.463 RESID 77 (L): CB 42.905 42.905 41.862 1.042 RESID 77 (L): H 8.009 8.009 7.635 0.374 RESID 78 (I): N 120.216 120.216 119.312 0.904 RESID 78 (I): HA 3.750 3.750 3.552 0.198 RESID 78 (I): C 177.713 177.713 178.076 -0.363 RESID 78 (I): CA 64.757 64.757 64.044 0.713 RESID 78 (I): CB 37.402 37.402 36.443 0.959 RESID 78 (I): H 8.294 8.294 8.028 0.266 RESID 79 (N): N 118.191 118.191 118.762 -0.571 RESID 79 (N): HA 4.912 4.912 4.208 0.704 RESID 79 (N): C 179.524 179.524 178.085 1.439 RESID 79 (N): CA 55.473 55.473 56.393 -0.920 RESID 79 (N): CB 37.331 37.331 38.330 -0.999 RESID 79 (N): H 8.887 8.887 8.788 0.099 RESID 80 (G): N 110.387 110.387 107.275 3.112 RESID 80 (G): C 175.783 175.783 175.318 0.465 RESID 80 (G): CA 47.166 47.166 46.745 0.421 RESID 80 (G): H 8.436 8.436 8.333 0.103 RESID 81 (A): N 124.420 124.420 124.403 0.017 RESID 81 (A): HA 4.460 4.460 4.246 0.214 RESID 81 (A): C 179.892 179.892 179.371 0.521 RESID 81 (A): CA 54.389 54.389 54.535 -0.146 RESID 81 (A): CB 18.824 18.824 18.486 0.338 RESID 81 (A): H 7.606 7.606 7.671 -0.065 RESID 82 (L): N 120.239 120.239 120.357 -0.118 RESID 82 (L): HA 4.214 4.214 4.136 0.078 RESID 82 (L): C 178.884 178.884 178.329 0.555 RESID 82 (L): CA 57.098 57.098 57.154 -0.056 RESID 82 (L): CB 42.739 42.739 41.584 1.155 RESID 82 (L): H 8.285 8.285 8.611 -0.326 RESID 83 (A): N 121.614 121.614 120.645 0.969 RESID 83 (A): HA 4.299 4.299 4.097 0.202 RESID 83 (A): C 178.788 178.788 178.951 -0.163 RESID 83 (A): CA 54.049 54.049 54.709 -0.660 RESID 83 (A): CB 18.944 18.944 18.456 0.488 RESID 83 (A): H 7.973 7.973 8.028 -0.055 RESID 84 (E): N 117.412 117.412 117.800 -0.388 RESID 84 (E): HA 4.385 4.385 4.186 0.199 RESID 84 (E): C 176.406 176.406 178.174 -1.768 RESID 84 (E): CA 56.872 56.872 57.461 -0.589 RESID 84 (E): CB 29.773 29.773 30.018 -0.245 RESID 84 (E): H 7.753 7.753 7.656 0.097 RESID 85 (A): N 124.256 124.256 122.134 2.122 RESID 85 (A): HA 4.471 4.471 4.180 0.291 RESID 85 (A): C 176.625 176.625 177.377 -0.752 RESID 85 (A): CA 52.679 52.679 53.950 -1.271 RESID 85 (A): CB 19.702 19.702 19.615 0.087 RESID 85 (A): H 7.832 7.832 7.960 -0.128 N HA C CA CB H RESID 3 (T): 1.725 -0.097 0.077 1.079 1.616 0.812 RESID 4 (L): -1.790 -0.272 2.485 1.028 -2.621 0.501 RESID 5 (L): -0.098 -0.009 2.213 1.168 -0.056 1.150 RESID 6 (T): -1.514 0.051 0.667 -0.029 1.563 0.882 RESID 7 (T): 0.482 -0.108 0.255 1.390 -0.266 0.492 RESID 8 (D): -0.521 0.148 1.047 0.192 0.337 -0.082 RESID 9 (D): 0.660 0.071 1.216 0.640 0.254 0.337 RESID 10 (L): 0.122 0.102 -0.759 0.193 0.102 0.056 RESID 11 (R): 1.563 -0.488 -0.807 0.568 0.510 0.718 RESID 12 (R): -2.898 -0.153 0.129 0.839 0.322 0.318 RESID 13 (A): -3.801 0.289 0.593 -0.402 0.151 -0.544 RESID 14 (L): 0.524 0.225 1.032 -0.373 -0.028 -0.042 RESID 15 (V): 2.047 0.273 0.027 -0.613 0.400 1.104 RESID 16 (E): 0.721 0.241 0.029 -0.471 0.178 0.074 RESID 17 (S): 1.244 0.153 0.260 -0.042 0.886 0.097 RESID 18 (A): 2.502 0.011 0.511 1.397 0.948 0.063 RESID 19 (G): -0.812 ----- 0.545 -0.208 ----- 0.503 RESID 20 (E): -0.057 -0.034 2.180 0.727 -1.159 0.471 RESID 21 (T): -2.799 0.159 1.951 0.243 0.874 -0.004 RESID 22 (D): 0.389 -0.009 1.081 1.180 0.942 0.082 RESID 23 (G): 0.186 ----- 0.401 1.299 ----- 0.003 RESID 24 (T): 3.333 0.380 0.353 0.504 1.575 0.752 RESID 25 (D): 2.020 -0.003 1.282 0.107 0.494 0.096 RESID 26 (L): 1.533 0.203 0.428 0.423 -1.591 0.919 RESID 27 (S): 1.559 -0.146 0.007 2.145 0.441 0.853 RESID 28 (G): -3.195 ----- 0.426 0.043 ----- -0.116 RESID 29 (D): -1.215 0.053 1.384 -0.011 -0.674 0.170 RESID 30 (F): 2.977 0.054 0.054 0.689 1.353 0.170 RESID 31 (L): -4.429 -0.358 0.654 1.019 0.621 -0.204 RESID 32 (D): -0.809 0.563 0.594 0.794 1.372 0.026 RESID 33 (L): 0.172 -0.093 -0.941 0.137 -0.874 -0.060 RESID 34 (R): -7.434 0.406 2.409 -0.590 -0.685 0.162 RESID 35 (F): 2.040 0.168 0.960 0.273 -0.601 0.275 RESID 36 (E): -0.212 0.230 0.655 0.278 0.132 0.736 RESID 37 (D): -1.544 0.309 -0.120 -0.396 0.325 -0.089 RESID 38 (I): 0.245 0.100 -0.180 0.745 1.367 0.113 RESID 39 (G): -0.781 ----- 0.196 0.891 ----- 0.121 RESID 40 (Y): 1.645 -0.010 -0.351 0.560 0.988 -0.432 RESID 41 (D): -0.185 -0.130 -1.036 -0.750 -0.906 -0.184 RESID 42 (S): -2.594 0.149 -0.376 -0.803 3.614 ----- RESID 43 (L): 1.966 0.234 0.131 1.212 -0.033 -0.441 RESID 44 (A): 1.912 0.165 1.913 0.574 -0.028 0.455 RESID 45 (L): 0.386 -0.389 0.622 1.879 0.471 0.756 RESID 46 (M): 0.455 0.358 2.097 -1.134 0.203 -0.196 RESID 47 (E): 1.984 0.171 0.041 0.136 -0.170 0.503 RESID 48 (T): 2.442 -0.112 -0.137 1.739 -0.792 0.308 RESID 49 (A): 0.880 -0.119 -0.609 1.188 -0.567 0.678 RESID 50 (A): -1.887 0.051 1.961 0.514 0.012 0.108 RESID 51 (R): 1.696 0.087 1.090 0.873 0.541 0.365 RESID 52 (L): 0.829 -0.098 0.254 0.752 0.782 0.638 RESID 53 (E): -0.740 0.152 -0.108 0.171 -0.258 0.053 RESID 54 (S): -0.511 0.181 1.417 -0.575 0.304 0.089 RESID 55 (R): 0.735 0.014 0.152 0.801 0.522 0.557 RESID 56 (Y): -2.696 0.087 0.176 0.366 0.241 0.197 RESID 57 (G): 1.637 ----- 0.484 2.289 ----- 0.042 RESID 58 (V): -2.618 0.043 0.817 0.057 -0.017 -0.219 RESID 59 (S): 2.855 -0.387 0.539 -0.255 -0.352 0.472 RESID 60 (I): 0.148 0.208 ----- -0.676 1.109 -0.733 RESID 61 (P): ----- 0.004 0.030 1.271 0.403 ----- RESID 62 (D): 0.180 0.282 -0.367 -0.604 0.375 0.073 RESID 63 (D): -2.897 0.082 -0.639 -1.613 -0.888 -0.105 RESID 64 (V): -0.449 -0.049 -0.473 0.418 0.427 0.101 RESID 65 (A): -1.430 -0.054 -1.017 0.005 0.211 -0.266 RESID 66 (G): -3.448 ----- -0.271 1.243 ----- -0.019 RESID 67 (R): -3.331 0.154 -0.312 -0.325 0.417 -0.009 RESID 68 (V): -2.152 0.352 0.053 -0.327 1.083 -0.094 RESID 69 (D): -0.420 0.483 1.156 -0.393 2.281 0.436 RESID 70 (T): -0.710 0.241 ----- -1.107 1.244 -0.240 RESID 71 (P): ----- -0.025 -0.325 0.268 1.247 ----- RESID 72 (R): 1.843 -0.309 -0.411 0.875 1.532 1.396 RESID 73 (E): -3.898 0.161 1.256 -0.022 1.096 -0.153 RESID 74 (L): -0.846 0.183 -1.404 0.454 0.833 0.286 RESID 75 (L): 0.995 0.062 -0.826 -0.099 2.161 0.288 RESID 76 (D): -1.554 0.138 1.189 0.104 -0.776 0.621 RESID 77 (L): 2.683 0.369 1.498 0.463 1.042 0.374 RESID 78 (I): 0.904 0.198 -0.363 0.713 0.959 0.266 RESID 79 (N): -0.571 0.704 1.439 -0.920 -0.999 0.099 RESID 80 (G): 3.112 ----- 0.465 0.421 ----- 0.103 RESID 81 (A): 0.017 0.214 0.521 -0.146 0.338 -0.065 RESID 82 (L): -0.118 0.078 0.555 -0.056 1.155 -0.326 RESID 83 (A): 0.969 0.202 -0.163 -0.660 0.488 -0.055 RESID 84 (E): -0.388 0.199 -1.768 -0.589 -0.245 0.097 RESID 85 (A): 2.122 0.291 -0.752 -1.271 0.087 -0.128 DATA CS_STAT_INFO N RMS: 2.007 ppm Count: 81 Average Difference: 0.110 +/- 2.017 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 91 Average Difference: -0.125 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 82 Average Difference: -0.329 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 84 Average Difference: -0.276 +/- 0.784 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 77 Average Difference: -0.379 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 80 Average Difference: -0.208 +/- 0.398 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.688 -0.409 RESID 2 (A): C 173.785 173.785 178.106 -4.321 RESID 2 (A): CA 52.136 52.136 51.560 0.576 RESID 2 (A): CB 20.083 20.083 19.968 0.115 RESID 3 (T): N 117.799 117.799 116.099 1.700 RESID 3 (T): HA 4.398 4.398 4.249 0.149 RESID 3 (T): C 172.979 172.979 174.029 -1.050 RESID 3 (T): CA 62.907 62.907 61.471 1.435 RESID 3 (T): CB 70.082 70.082 68.314 1.768 RESID 3 (T): H 8.703 8.703 8.469 0.234 RESID 4 (L): N 124.656 124.656 124.828 -0.172 RESID 4 (L): HA 4.373 4.373 4.304 0.069 RESID 4 (L): C 177.215 177.215 175.592 1.623 RESID 4 (L): CA 54.852 54.852 54.012 0.840 RESID 4 (L): CB 42.864 42.864 42.908 -0.044 RESID 4 (L): H 8.155 8.155 7.935 0.220 RESID 5 (L): N 124.772 124.772 128.737 -3.965 RESID 5 (L): HA 4.530 4.530 4.106 0.424 RESID 5 (L): C 177.915 177.915 176.329 1.586 RESID 5 (L): CA 55.564 55.564 55.466 0.098 RESID 5 (L): CB 42.806 42.806 41.769 1.038 RESID 5 (L): H 9.421 9.421 8.279 1.142 RESID 6 (T): N 115.077 115.077 117.676 -2.599 RESID 6 (T): HA 4.745 4.745 4.642 0.103 RESID 6 (T): C 175.958 175.958 175.432 0.526 RESID 6 (T): CA 60.159 60.159 60.251 -0.092 RESID 6 (T): CB 72.442 72.442 70.259 2.183 RESID 6 (T): H 9.006 9.006 7.868 1.138 RESID 7 (T): N 115.895 115.895 115.469 0.426 RESID 7 (T): HA 3.867 3.867 4.071 -0.204 RESID 7 (T): C 176.622 176.622 176.279 0.343 RESID 7 (T): CA 67.331 67.331 67.271 0.060 RESID 7 (T): CB 68.496 68.496 67.885 0.611 RESID 7 (T): H 8.864 8.864 8.452 0.412 RESID 8 (D): N 120.253 120.253 119.298 0.955 RESID 8 (D): HA 4.629 4.629 4.407 0.222 RESID 8 (D): C 178.593 178.593 178.310 0.283 RESID 8 (D): CA 57.740 57.740 57.468 0.273 RESID 8 (D): CB 41.273 41.273 39.878 1.395 RESID 8 (D): H 8.289 8.289 8.774 -0.485 RESID 9 (D): N 120.653 120.653 120.652 0.001 RESID 9 (D): HA 4.560 4.560 4.525 0.035 RESID 9 (D): C 179.465 179.465 178.274 1.191 RESID 9 (D): CA 57.608 57.608 56.370 1.238 RESID 9 (D): CB 41.559 41.559 41.317 0.242 RESID 9 (D): H 7.916 7.916 7.559 0.357 RESID 10 (L): N 121.585 121.585 121.952 -0.367 RESID 10 (L): HA 4.216 4.216 4.064 0.152 RESID 10 (L): C 177.517 177.517 178.269 -0.752 RESID 10 (L): CA 58.031 58.031 58.071 -0.040 RESID 10 (L): CB 42.146 42.146 42.030 0.116 RESID 10 (L): H 8.086 8.086 7.901 0.185 RESID 11 (R): N 120.099 120.099 118.371 1.728 RESID 11 (R): HA 3.514 3.514 3.356 0.158 RESID 11 (R): C 177.769 177.769 178.374 -0.605 RESID 11 (R): CA 60.715 60.715 59.637 1.078 RESID 11 (R): CB 30.775 30.775 29.758 1.017 RESID 11 (R): H 8.852 8.852 8.520 0.332 RESID 12 (R): N 115.840 115.840 118.705 -2.865 RESID 12 (R): HA 4.032 4.032 4.102 -0.070 RESID 12 (R): C 178.492 178.492 178.330 0.162 RESID 12 (R): CA 59.592 59.592 58.882 0.710 RESID 12 (R): CB 30.583 30.583 30.135 0.448 RESID 12 (R): H 7.996 7.996 7.328 0.668 RESID 13 (A): N 120.184 120.184 123.614 -3.430 RESID 13 (A): HA 4.401 4.401 4.074 0.327 RESID 13 (A): C 180.114 180.114 179.620 0.494 RESID 13 (A): CA 54.938 54.938 55.330 -0.392 RESID 13 (A): CB 18.756 18.756 18.549 0.207 RESID 13 (A): H 7.705 7.705 8.605 -0.900 RESID 14 (L): N 119.427 119.427 119.392 0.035 RESID 14 (L): HA 4.424 4.424 4.171 0.253 RESID 14 (L): C 179.766 179.766 179.247 0.519 RESID 14 (L): CA 57.568 57.568 58.339 -0.771 RESID 14 (L): CB 42.039 42.039 41.752 0.287 RESID 14 (L): H 8.424 8.424 8.410 0.014 RESID 15 (V): N 121.004 121.004 119.578 1.426 RESID 15 (V): HA 3.920 3.920 3.794 0.126 RESID 15 (V): C 179.014 179.014 178.906 0.108 RESID 15 (V): CA 66.259 66.259 66.443 -0.184 RESID 15 (V): CB 32.137 32.137 31.590 0.547 RESID 15 (V): H 8.519 8.519 7.482 1.037 RESID 16 (E): N 119.984 119.984 120.557 -0.573 RESID 16 (E): HA 4.206 4.206 4.028 0.178 RESID 16 (E): C 178.547 178.547 179.340 -0.793 RESID 16 (E): CA 59.042 59.042 59.290 -0.248 RESID 16 (E): CB 29.692 29.692 28.956 0.736 RESID 16 (E): H 8.218 8.218 8.508 -0.290 RESID 17 (S): N 113.928 113.928 114.713 -0.785 RESID 17 (S): HA 4.577 4.577 4.333 0.244 RESID 17 (S): C 174.273 174.273 174.612 -0.339 RESID 17 (S): CA 59.940 59.940 60.690 -0.750 RESID 17 (S): CB 64.378 64.378 63.062 1.316 RESID 17 (S): H 7.798 7.798 8.165 -0.367 RESID 18 (A): N 123.357 123.357 120.962 2.395 RESID 18 (A): HA 4.347 4.347 4.227 0.120 RESID 18 (A): C 178.292 178.292 178.050 0.242 RESID 18 (A): CA 52.991 52.991 52.488 0.503 RESID 18 (A): CB 19.965 19.965 19.060 0.905 RESID 18 (A): H 7.813 7.813 7.606 0.207 RESID 19 (G): N 107.711 107.711 108.573 -0.862 RESID 19 (G): C 174.440 174.440 174.801 -0.361 RESID 19 (G): CA 45.650 45.650 46.046 -0.396 RESID 19 (G): H 8.256 8.256 7.795 0.461 RESID 20 (E): N 120.763 120.763 123.946 -3.183 RESID 20 (E): HA 4.477 4.477 4.416 0.061 RESID 20 (E): C 176.905 176.905 176.252 0.653 RESID 20 (E): CA 56.896 56.896 55.693 1.203 RESID 20 (E): CB 30.160 30.160 29.755 0.405 RESID 20 (E): H 8.508 8.508 8.496 0.012 RESID 21 (T): N 114.316 114.316 120.271 -5.955 RESID 21 (T): HA 4.529 4.529 4.228 0.301 RESID 21 (T): C 174.564 174.564 174.357 0.207 RESID 21 (T): CA 61.942 61.942 63.919 -1.977 RESID 21 (T): CB 70.323 70.323 68.341 1.982 RESID 21 (T): H 8.258 8.258 7.561 0.697 RESID 22 (D): N 122.479 122.479 124.570 -2.091 RESID 22 (D): HA 4.728 4.728 4.740 -0.012 RESID 22 (D): C 176.913 176.913 176.667 0.246 RESID 22 (D): CA 54.806 54.806 54.215 0.591 RESID 22 (D): CB 41.144 41.144 41.055 0.089 RESID 22 (D): H 8.506 8.506 8.007 0.499 RESID 23 (G): N 109.608 109.608 107.793 1.815 RESID 23 (G): C 174.806 174.806 174.772 0.034 RESID 23 (G): CA 45.969 45.969 44.894 1.075 RESID 23 (G): H 8.503 8.503 7.878 0.625 RESID 24 (T): N 116.205 116.205 114.106 2.099 RESID 24 (T): HA 4.333 4.333 4.388 -0.055 RESID 24 (T): C 174.247 174.247 173.833 0.414 RESID 24 (T): CA 63.240 63.240 60.771 2.469 RESID 24 (T): CB 70.056 70.056 68.269 1.787 RESID 24 (T): H 8.152 8.152 7.554 0.598 RESID 25 (D): N 124.096 124.096 125.277 -1.181 RESID 25 (D): HA 4.718 4.718 4.533 0.185 RESID 25 (D): C 176.223 176.223 175.857 0.366 RESID 25 (D): CA 54.536 54.536 54.614 -0.078 RESID 25 (D): CB 41.163 41.163 40.732 0.431 RESID 25 (D): H 8.620 8.620 8.196 0.424 RESID 26 (L): N 123.934 123.934 125.580 -1.646 RESID 26 (L): HA 4.365 4.365 4.440 -0.075 RESID 26 (L): C 176.356 176.356 175.820 0.536 RESID 26 (L): CA 54.374 54.374 53.950 0.424 RESID 26 (L): CB 41.235 41.235 41.864 -0.629 RESID 26 (L): H 8.482 8.482 7.673 0.809 RESID 27 (S): N 115.330 115.330 116.509 -1.179 RESID 27 (S): HA 4.300 4.300 4.467 -0.167 RESID 27 (S): C 175.077 175.077 174.814 0.263 RESID 27 (S): CA 59.917 59.917 58.842 1.075 RESID 27 (S): CB 64.229 64.229 63.042 1.187 RESID 27 (S): H 8.214 8.214 7.847 0.367 RESID 28 (G): N 111.630 111.630 115.928 -4.298 RESID 28 (G): C 174.303 174.303 173.914 0.389 RESID 28 (G): CA 45.500 45.500 44.832 0.668 RESID 28 (G): H 8.592 8.592 8.251 0.341 RESID 29 (D): N 123.552 123.552 125.618 -2.066 RESID 29 (D): HA 4.851 4.851 4.746 0.105 RESID 29 (D): C 176.494 176.494 176.268 0.226 RESID 29 (D): CA 54.312 54.312 53.938 0.374 RESID 29 (D): CB 39.771 39.771 39.153 0.618 RESID 29 (D): H 8.690 8.690 8.698 -0.008 RESID 30 (F): N 122.578 122.578 118.674 3.904 RESID 30 (F): HA 4.764 4.764 4.487 0.277 RESID 30 (F): C 175.529 175.529 176.277 -0.748 RESID 30 (F): CA 57.493 57.493 58.590 -1.097 RESID 30 (F): CB 40.639 40.639 38.608 2.031 RESID 30 (F): H 8.076 8.076 8.147 -0.071 RESID 31 (L): N 119.188 119.188 121.035 -1.847 RESID 31 (L): HA 3.302 3.302 3.530 -0.228 RESID 31 (L): C 176.503 176.503 176.263 0.240 RESID 31 (L): CA 57.940 57.940 56.862 1.078 RESID 31 (L): CB 42.218 42.218 41.576 0.642 RESID 31 (L): H 7.535 7.535 7.515 0.020 RESID 32 (D): N 112.101 112.101 117.454 -5.353 RESID 32 (D): HA 5.047 5.047 4.585 0.462 RESID 32 (D): C 176.064 176.064 175.429 0.635 RESID 32 (D): CA 53.755 53.755 54.192 -0.437 RESID 32 (D): CB 41.824 41.824 41.304 0.520 RESID 32 (D): H 8.087 8.087 7.486 0.601 RESID 33 (L): N 122.380 122.380 121.682 0.698 RESID 33 (L): HA 4.309 4.309 4.494 -0.185 RESID 33 (L): C 174.879 174.879 174.625 0.254 RESID 33 (L): CA 54.566 54.566 53.436 1.130 RESID 33 (L): CB 42.528 42.528 45.245 -2.717 RESID 33 (L): H 7.222 7.222 7.513 -0.291 RESID 34 (R): N 116.439 116.439 117.638 -1.199 RESID 34 (R): HA 4.725 4.725 4.824 -0.099 RESID 34 (R): C 179.778 179.778 177.973 1.805 RESID 34 (R): CA 55.536 55.536 54.264 1.272 RESID 34 (R): CB 30.173 30.173 31.833 -1.660 RESID 34 (R): H 8.487 8.487 7.985 0.502 RESID 35 (F): N 123.548 123.548 121.233 2.315 RESID 35 (F): HA 4.385 4.385 4.188 0.197 RESID 35 (F): C 178.776 178.776 177.683 1.093 RESID 35 (F): CA 63.121 63.121 62.650 0.471 RESID 35 (F): CB 37.967 37.967 38.506 -0.539 RESID 35 (F): H 8.455 8.455 8.468 -0.013 RESID 36 (E): N 117.380 117.380 117.753 -0.373 RESID 36 (E): HA 4.358 4.358 4.099 0.259 RESID 36 (E): C 178.612 178.612 177.850 0.762 RESID 36 (E): CA 59.145 59.145 59.172 -0.028 RESID 36 (E): CB 29.301 29.301 29.178 0.123 RESID 36 (E): H 9.560 9.560 8.809 0.751 RESID 37 (D): N 118.596 118.596 118.572 0.024 RESID 37 (D): HA 4.810 4.810 4.552 0.258 RESID 37 (D): C 177.993 177.993 178.049 -0.056 RESID 37 (D): CA 56.474 56.474 56.239 0.235 RESID 37 (D): CB 41.411 41.411 41.429 -0.018 RESID 37 (D): H 7.546 7.546 7.750 -0.204 RESID 38 (I): N 113.080 113.080 113.581 -0.501 RESID 38 (I): HA 4.663 4.663 4.326 0.337 RESID 38 (I): C 176.140 176.140 176.567 -0.427 RESID 38 (I): CA 62.038 62.038 61.648 0.390 RESID 38 (I): CB 38.755 38.755 37.594 1.161 RESID 38 (I): H 7.725 7.725 7.616 0.109 RESID 39 (G): N 107.376 107.376 108.139 -0.763 RESID 39 (G): C 174.497 174.497 174.208 0.289 RESID 39 (G): CA 46.580 46.580 45.510 1.070 RESID 39 (G): H 7.736 7.736 8.011 -0.275 RESID 40 (Y): N 121.883 121.883 120.321 1.562 RESID 40 (Y): HA 4.583 4.583 4.565 0.018 RESID 40 (Y): C 174.479 174.479 175.036 -0.557 RESID 40 (Y): CA 58.153 58.153 57.797 0.356 RESID 40 (Y): CB 40.535 40.535 39.185 1.350 RESID 40 (Y): H 8.059 8.059 8.455 -0.396 RESID 41 (D): N 124.021 124.021 123.936 0.085 RESID 41 (D): HA 4.739 4.739 4.863 -0.124 RESID 41 (D): C 175.831 175.831 177.060 -1.229 RESID 41 (D): CA 52.669 52.669 53.800 -1.131 RESID 41 (D): CB 42.015 42.015 42.706 -0.691 RESID 41 (D): H 7.992 7.992 8.203 -0.211 RESID 42 (S): N 114.198 114.198 116.223 -2.025 RESID 42 (S): HA 4.272 4.272 4.144 0.128 RESID 42 (S): C 176.102 176.102 176.562 -0.460 RESID 42 (S): CA 60.657 60.657 61.491 -0.834 RESID 42 (S): CB 66.110 66.110 62.345 3.765 RESID 43 (L): N 124.254 124.254 122.053 2.201 RESID 43 (L): HA 4.269 4.269 4.008 0.261 RESID 43 (L): C 179.140 179.140 178.894 0.246 RESID 43 (L): CA 58.567 58.567 57.669 0.898 RESID 43 (L): CB 41.178 41.178 41.099 0.079 RESID 43 (L): H 7.792 7.792 8.324 -0.532 RESID 44 (A): N 123.473 123.473 121.182 2.291 RESID 44 (A): HA 4.318 4.318 4.030 0.288 RESID 44 (A): C 181.903 181.903 180.022 1.881 RESID 44 (A): CA 55.068 55.068 54.700 0.368 RESID 44 (A): CB 18.556 18.556 18.403 0.153 RESID 44 (A): H 8.140 8.140 7.983 0.157 RESID 45 (L): N 121.524 121.524 120.484 1.040 RESID 45 (L): HA 3.898 3.898 4.245 -0.347 RESID 45 (L): C 179.040 179.040 178.517 0.523 RESID 45 (L): CA 58.475 58.475 56.744 1.731 RESID 45 (L): CB 41.780 41.780 41.360 0.420 RESID 45 (L): H 8.442 8.442 7.618 0.824 RESID 46 (M): N 119.769 119.769 119.146 0.623 RESID 46 (M): HA 4.265 4.265 3.906 0.359 RESID 46 (M): C 180.609 180.609 178.747 1.862 RESID 46 (M): CA 58.853 58.853 60.027 -1.174 RESID 46 (M): CB 32.119 32.119 31.971 0.148 RESID 46 (M): H 8.234 8.234 8.346 -0.112 RESID 47 (E): N 121.097 121.097 119.633 1.464 RESID 47 (E): HA 4.228 4.228 4.025 0.203 RESID 47 (E): C 179.333 179.333 179.136 0.197 RESID 47 (E): CA 59.644 59.644 59.535 0.109 RESID 47 (E): CB 28.977 28.977 29.512 -0.535 RESID 47 (E): H 8.517 8.517 8.591 -0.074 RESID 48 (T): N 118.834 118.834 116.990 1.844 RESID 48 (T): HA 3.961 3.961 4.067 -0.106 RESID 48 (T): C 176.348 176.348 176.558 -0.210 RESID 48 (T): CA 67.842 67.842 66.399 1.443 RESID 48 (T): CB 68.056 68.056 68.896 -0.840 RESID 48 (T): H 8.325 8.325 8.138 0.187 RESID 49 (A): N 123.924 123.924 122.916 1.008 RESID 49 (A): HA 3.926 3.926 4.074 -0.148 RESID 49 (A): C 178.608 178.608 179.266 -0.658 RESID 49 (A): CA 56.247 56.247 55.036 1.211 RESID 49 (A): CB 17.569 17.569 18.164 -0.595 RESID 49 (A): H 8.747 8.747 8.185 0.562 RESID 50 (A): N 119.691 119.691 121.694 -2.003 RESID 50 (A): HA 4.269 4.269 4.246 0.023 RESID 50 (A): C 181.310 181.310 179.576 1.734 RESID 50 (A): CA 55.422 55.422 54.683 0.739 RESID 50 (A): CB 18.171 18.171 18.261 -0.090 RESID 50 (A): H 8.245 8.245 8.253 -0.008 RESID 51 (R): N 119.913 119.913 119.189 0.724 RESID 51 (R): HA 4.247 4.247 4.149 0.098 RESID 51 (R): C 179.808 179.808 178.474 1.334 RESID 51 (R): CA 59.673 59.673 58.820 0.853 RESID 51 (R): CB 30.539 30.539 29.812 0.727 RESID 51 (R): H 8.129 8.129 8.197 -0.068 RESID 52 (L): N 120.624 120.624 118.963 1.661 RESID 52 (L): HA 4.319 4.319 4.341 -0.022 RESID 52 (L): C 179.192 179.192 179.079 0.113 RESID 52 (L): CA 58.253 58.253 57.729 0.524 RESID 52 (L): CB 42.812 42.812 41.697 1.115 RESID 52 (L): H 8.423 8.423 7.374 1.049 RESID 53 (E): N 119.779 119.779 120.153 -0.374 RESID 53 (E): HA 4.108 4.108 4.042 0.066 RESID 53 (E): C 179.388 179.388 179.575 -0.187 RESID 53 (E): CA 60.211 60.211 59.834 0.377 RESID 53 (E): CB 29.143 29.143 29.587 -0.445 RESID 53 (E): H 8.974 8.974 8.708 0.266 RESID 54 (S): N 113.169 113.169 113.369 -0.200 RESID 54 (S): HA 4.384 4.384 4.232 0.152 RESID 54 (S): C 176.953 176.953 175.566 1.387 RESID 54 (S): CA 61.279 61.279 61.362 -0.083 RESID 54 (S): CB 63.402 63.402 63.207 0.195 RESID 54 (S): H 8.037 8.037 8.387 -0.350 RESID 55 (R): N 120.851 120.851 121.101 -0.250 RESID 55 (R): HA 4.100 4.100 4.114 -0.014 RESID 55 (R): C 177.905 177.905 177.532 0.373 RESID 55 (R): CA 58.949 58.949 57.959 0.990 RESID 55 (R): CB 30.896 30.896 31.083 -0.187 RESID 55 (R): H 8.099 8.099 7.486 0.613 RESID 56 (Y): N 113.669 113.669 115.813 -2.144 RESID 56 (Y): HA 4.687 4.687 4.591 0.096 RESID 56 (Y): C 176.069 176.069 175.598 0.471 RESID 56 (Y): CA 59.055 59.055 57.786 1.269 RESID 56 (Y): CB 39.465 39.465 38.807 0.658 RESID 56 (Y): H 8.158 8.158 8.013 0.145 RESID 57 (G): N 109.856 109.856 108.056 1.800 RESID 57 (G): C 174.642 174.642 173.908 0.734 RESID 57 (G): CA 47.476 47.476 45.437 2.039 RESID 57 (G): H 7.982 7.982 7.968 0.014 RESID 58 (V): N 112.572 112.572 113.579 -1.007 RESID 58 (V): HA 4.676 4.676 4.406 0.270 RESID 58 (V): C 174.069 174.069 173.742 0.327 RESID 58 (V): CA 59.313 59.313 60.540 -1.227 RESID 58 (V): CB 34.744 34.744 33.659 1.085 RESID 58 (V): H 7.497 7.497 7.527 -0.030 RESID 59 (S): N 117.179 117.179 115.407 1.772 RESID 59 (S): HA 4.846 4.846 5.233 -0.387 RESID 59 (S): C 173.699 173.699 172.950 0.749 RESID 59 (S): CA 57.401 57.401 57.217 0.184 RESID 59 (S): CB 64.502 64.502 64.923 -0.421 RESID 59 (S): H 8.489 8.489 8.151 0.338 RESID 60 (I): N 125.858 125.858 126.516 -0.658 RESID 60 (I): HA 4.651 4.651 4.467 0.184 RESID 60 (I): CA 57.694 57.694 57.481 0.213 RESID 60 (I): CB 40.500 40.500 40.153 0.347 RESID 60 (I): H 8.222 8.222 8.482 -0.260 RESID 61 (P): HA 4.530 4.530 4.585 -0.055 RESID 61 (P): C 177.512 177.512 177.103 0.409 RESID 61 (P): CA 63.561 63.561 62.658 0.903 RESID 61 (P): CB 32.770 32.770 32.493 0.277 RESID 62 (D): N 123.459 123.459 124.078 -0.619 RESID 62 (D): HA 4.449 4.449 4.206 0.243 RESID 62 (D): C 177.284 177.284 178.169 -0.885 RESID 62 (D): CA 57.112 57.112 57.975 -0.863 RESID 62 (D): CB 40.740 40.740 40.606 0.134 RESID 62 (D): H 8.831 8.831 8.835 -0.003 RESID 63 (D): N 116.794 116.794 119.470 -2.676 RESID 63 (D): HA 4.529 4.529 4.384 0.145 RESID 63 (D): C 177.294 177.294 178.426 -1.132 RESID 63 (D): CA 54.956 54.956 56.958 -2.002 RESID 63 (D): CB 39.687 39.687 40.461 -0.774 RESID 63 (D): H 8.617 8.617 8.726 -0.109 RESID 64 (V): N 119.209 119.209 118.930 0.279 RESID 64 (V): HA 3.812 3.812 3.821 -0.009 RESID 64 (V): C 177.556 177.556 177.497 0.059 RESID 64 (V): CA 65.179 65.179 64.553 0.626 RESID 64 (V): CB 32.413 32.413 31.598 0.815 RESID 64 (V): H 7.407 7.407 7.780 -0.373 RESID 65 (A): N 122.418 122.418 123.152 -0.734 RESID 65 (A): HA 3.987 3.987 4.121 -0.134 RESID 65 (A): C 177.994 177.994 178.376 -0.382 RESID 65 (A): CA 54.842 54.842 54.230 0.612 RESID 65 (A): CB 18.522 18.522 18.384 0.138 RESID 65 (A): H 8.246 8.246 7.717 0.529 RESID 66 (G): N 100.378 100.378 103.761 -3.383 RESID 66 (G): C 174.387 174.387 174.943 -0.556 RESID 66 (G): CA 46.015 46.015 45.248 0.766 RESID 66 (G): H 8.021 8.021 7.693 0.328 RESID 67 (R): N 116.838 116.838 119.466 -2.628 RESID 67 (R): HA 4.623 4.623 4.582 0.041 RESID 67 (R): C 176.509 176.509 175.844 0.665 RESID 67 (R): CA 55.883 55.883 54.857 1.026 RESID 67 (R): CB 31.911 31.911 30.490 1.421 RESID 67 (R): H 7.483 7.483 7.759 -0.276 RESID 68 (V): N 114.649 114.649 115.932 -1.283 RESID 68 (V): HA 4.468 4.468 4.387 0.081 RESID 68 (V): C 175.192 175.192 174.997 0.195 RESID 68 (V): CA 61.819 61.819 59.966 1.853 RESID 68 (V): CB 33.624 33.624 33.553 0.071 RESID 68 (V): H 7.284 7.284 7.186 0.098 RESID 69 (D): N 120.972 120.972 118.666 2.306 RESID 69 (D): HA 5.264 5.264 4.973 0.291 RESID 69 (D): C 176.970 176.970 175.556 1.414 RESID 69 (D): CA 55.811 55.811 55.047 0.764 RESID 69 (D): CB 44.441 44.441 43.998 0.443 RESID 69 (D): H 9.167 9.167 8.488 0.679 RESID 70 (T): N 108.311 108.311 111.362 -3.051 RESID 70 (T): HA 4.939 4.939 5.241 -0.302 RESID 70 (T): CA 57.823 57.823 58.122 -0.299 RESID 70 (T): CB 71.412 71.412 70.652 0.760 RESID 70 (T): H 7.477 7.477 8.756 -1.279 RESID 71 (P): HA 4.235 4.235 4.258 -0.023 RESID 71 (P): C 177.422 177.422 177.787 -0.365 RESID 71 (P): CA 66.002 66.002 65.390 0.612 RESID 71 (P): CB 32.686 32.686 31.417 1.269 RESID 72 (R): N 117.972 117.972 116.565 1.407 RESID 72 (R): HA 3.609 3.609 3.937 -0.328 RESID 72 (R): C 177.616 177.616 178.102 -0.486 RESID 72 (R): CA 60.243 60.243 59.449 0.794 RESID 72 (R): CB 30.524 30.524 29.150 1.374 RESID 72 (R): H 9.016 9.016 7.902 1.114 RESID 73 (E): N 116.790 116.790 120.785 -3.995 RESID 73 (E): HA 4.242 4.242 4.103 0.139 RESID 73 (E): C 180.200 180.200 178.949 1.251 RESID 73 (E): CA 59.226 59.226 58.929 0.297 RESID 73 (E): CB 30.069 30.069 29.462 0.607 RESID 73 (E): H 7.838 7.838 7.688 0.150 RESID 74 (L): N 120.656 120.656 121.774 -1.118 RESID 74 (L): HA 4.313 4.313 4.120 0.193 RESID 74 (L): C 177.023 177.023 178.381 -1.358 RESID 74 (L): CA 58.179 58.179 57.666 0.513 RESID 74 (L): CB 42.292 42.292 41.737 0.555 RESID 74 (L): H 7.703 7.703 7.499 0.204 RESID 75 (L): N 121.434 121.434 119.945 1.489 RESID 75 (L): HA 3.894 3.894 3.933 -0.039 RESID 75 (L): C 178.169 178.169 178.377 -0.208 RESID 75 (L): CA 58.562 58.562 58.331 0.231 RESID 75 (L): CB 42.408 42.408 41.592 0.817 RESID 75 (L): H 8.743 8.743 8.581 0.162 RESID 76 (D): N 117.849 117.849 119.031 -1.182 RESID 76 (D): HA 4.488 4.488 4.366 0.122 RESID 76 (D): C 180.127 180.127 178.408 1.719 RESID 76 (D): CA 57.487 57.487 57.468 0.019 RESID 76 (D): CB 40.085 40.085 40.854 -0.769 RESID 76 (D): H 8.711 8.711 7.844 0.867 RESID 77 (L): N 123.252 123.252 120.682 2.570 RESID 77 (L): HA 4.303 4.303 3.938 0.365 RESID 77 (L): C 180.621 180.621 179.123 1.498 RESID 77 (L): CA 58.439 58.439 58.111 0.328 RESID 77 (L): CB 42.905 42.905 41.800 1.105 RESID 77 (L): H 8.009 8.009 7.766 0.243 RESID 78 (I): N 120.216 120.216 119.520 0.696 RESID 78 (I): HA 3.750 3.750 3.586 0.164 RESID 78 (I): C 177.713 177.713 178.273 -0.560 RESID 78 (I): CA 64.757 64.757 63.863 0.894 RESID 78 (I): CB 37.402 37.402 36.401 1.001 RESID 78 (I): H 8.294 8.294 8.089 0.205 RESID 79 (N): N 118.191 118.191 118.807 -0.616 RESID 79 (N): HA 4.912 4.912 4.315 0.597 RESID 79 (N): C 179.524 179.524 178.063 1.461 RESID 79 (N): CA 55.473 55.473 56.410 -0.937 RESID 79 (N): CB 37.331 37.331 38.181 -0.850 RESID 79 (N): H 8.887 8.887 8.686 0.201 RESID 80 (G): N 110.387 110.387 107.545 2.842 RESID 80 (G): C 175.783 175.783 175.529 0.254 RESID 80 (G): CA 47.166 47.166 46.805 0.361 RESID 80 (G): H 8.436 8.436 8.427 0.009 RESID 81 (A): N 124.420 124.420 123.989 0.431 RESID 81 (A): HA 4.460 4.460 4.081 0.379 RESID 81 (A): C 179.892 179.892 179.093 0.799 RESID 81 (A): CA 54.389 54.389 54.555 -0.166 RESID 81 (A): CB 18.824 18.824 18.707 0.117 RESID 81 (A): H 7.606 7.606 8.338 -0.732 RESID 82 (L): N 120.239 120.239 120.371 -0.132 RESID 82 (L): HA 4.214 4.214 4.121 0.093 RESID 82 (L): C 178.884 178.884 177.990 0.894 RESID 82 (L): CA 57.098 57.098 57.181 -0.083 RESID 82 (L): CB 42.739 42.739 41.658 1.081 RESID 82 (L): H 8.285 8.285 8.278 0.007 RESID 83 (A): N 121.614 121.614 121.787 -0.173 RESID 83 (A): HA 4.299 4.299 4.061 0.238 RESID 83 (A): C 178.788 178.788 179.237 -0.449 RESID 83 (A): CA 54.049 54.049 54.898 -0.849 RESID 83 (A): CB 18.944 18.944 18.048 0.896 RESID 83 (A): H 7.973 7.973 7.759 0.214 RESID 84 (E): N 117.412 117.412 118.436 -1.024 RESID 84 (E): HA 4.385 4.385 4.170 0.215 RESID 84 (E): C 176.406 176.406 178.348 -1.942 RESID 84 (E): CA 56.872 56.872 57.647 -0.775 RESID 84 (E): CB 29.773 29.773 29.813 -0.040 RESID 84 (E): H 7.753 7.753 7.758 -0.005 RESID 85 (A): N 124.256 124.256 122.229 2.027 RESID 85 (A): HA 4.471 4.471 4.124 0.347 RESID 85 (A): C 176.625 176.625 177.753 -1.128 RESID 85 (A): CA 52.679 52.679 53.775 -1.096 RESID 85 (A): CB 19.702 19.702 19.282 0.420 RESID 85 (A): H 7.832 7.832 7.909 -0.077 N HA C CA CB H RESID 3 (T): 1.700 0.149 -1.050 1.435 1.768 0.234 RESID 4 (L): -0.172 0.069 1.623 0.840 -0.044 0.220 RESID 5 (L): -3.965 0.424 1.586 0.098 1.038 1.142 RESID 6 (T): -2.599 0.103 0.526 -0.092 2.183 1.138 RESID 7 (T): 0.426 -0.204 0.343 0.060 0.611 0.412 RESID 8 (D): 0.955 0.222 0.283 0.273 1.395 -0.485 RESID 9 (D): 0.001 0.035 1.191 1.238 0.242 0.357 RESID 10 (L): -0.367 0.152 -0.752 -0.040 0.116 0.185 RESID 11 (R): 1.728 0.158 -0.605 1.078 1.017 0.332 RESID 12 (R): -2.865 -0.070 0.162 0.710 0.448 0.668 RESID 13 (A): -3.430 0.327 0.494 -0.392 0.207 -0.900 RESID 14 (L): 0.035 0.253 0.519 -0.771 0.287 0.014 RESID 15 (V): 1.426 0.126 0.108 -0.184 0.547 1.037 RESID 16 (E): -0.573 0.178 -0.793 -0.248 0.736 -0.290 RESID 17 (S): -0.785 0.244 -0.339 -0.750 1.316 -0.367 RESID 18 (A): 2.395 0.120 0.242 0.503 0.905 0.207 RESID 19 (G): -0.862 ----- -0.361 -0.396 ----- 0.461 RESID 20 (E): -3.183 0.061 0.653 1.203 0.405 0.012 RESID 21 (T): -5.955 0.301 0.207 -1.977 1.982 0.697 RESID 22 (D): -2.091 -0.012 0.246 0.591 0.089 0.499 RESID 23 (G): 1.815 ----- 0.034 1.075 ----- 0.625 RESID 24 (T): 2.099 -0.055 0.414 2.469 1.787 0.598 RESID 25 (D): -1.181 0.185 0.366 -0.078 0.431 0.424 RESID 26 (L): -1.646 -0.075 0.536 0.424 -0.629 0.809 RESID 27 (S): -1.179 -0.167 0.263 1.075 1.187 0.367 RESID 28 (G): -4.298 ----- 0.389 0.668 ----- 0.341 RESID 29 (D): -2.066 0.105 0.226 0.374 0.618 -0.008 RESID 30 (F): 3.904 0.277 -0.748 -1.097 2.031 -0.071 RESID 31 (L): -1.847 -0.228 0.240 1.078 0.642 0.020 RESID 32 (D): -5.353 0.462 0.635 -0.437 0.520 0.601 RESID 33 (L): 0.698 -0.185 0.254 1.130 -2.717 -0.291 RESID 34 (R): -1.199 -0.099 1.805 1.272 -1.660 0.502 RESID 35 (F): 2.315 0.197 1.093 0.471 -0.539 -0.013 RESID 36 (E): -0.373 0.259 0.762 -0.028 0.123 0.751 RESID 37 (D): 0.024 0.258 -0.056 0.235 -0.018 -0.204 RESID 38 (I): -0.501 0.337 -0.427 0.390 1.161 0.109 RESID 39 (G): -0.763 ----- 0.289 1.070 ----- -0.275 RESID 40 (Y): 1.562 0.018 -0.557 0.356 1.350 -0.396 RESID 41 (D): 0.085 -0.124 -1.229 -1.131 -0.691 -0.211 RESID 42 (S): -2.025 0.128 -0.460 -0.834 3.765 ----- RESID 43 (L): 2.201 0.261 0.246 0.898 0.079 -0.532 RESID 44 (A): 2.291 0.288 1.881 0.368 0.153 0.157 RESID 45 (L): 1.040 -0.347 0.523 1.731 0.420 0.824 RESID 46 (M): 0.623 0.359 1.862 -1.174 0.148 -0.112 RESID 47 (E): 1.464 0.203 0.197 0.109 -0.535 -0.074 RESID 48 (T): 1.844 -0.106 -0.210 1.443 -0.840 0.187 RESID 49 (A): 1.008 -0.148 -0.658 1.211 -0.595 0.562 RESID 50 (A): -2.003 0.023 1.734 0.739 -0.090 -0.008 RESID 51 (R): 0.724 0.098 1.334 0.853 0.727 -0.068 RESID 52 (L): 1.661 -0.022 0.113 0.524 1.115 1.049 RESID 53 (E): -0.374 0.066 -0.187 0.377 -0.445 0.266 RESID 54 (S): -0.200 0.152 1.387 -0.083 0.195 -0.350 RESID 55 (R): -0.250 -0.014 0.373 0.990 -0.187 0.613 RESID 56 (Y): -2.144 0.096 0.471 1.269 0.658 0.145 RESID 57 (G): 1.800 ----- 0.734 2.039 ----- 0.014 RESID 58 (V): -1.007 0.270 0.327 -1.227 1.085 -0.030 RESID 59 (S): 1.772 -0.387 0.749 0.184 -0.421 0.338 RESID 60 (I): -0.658 0.184 ----- 0.213 0.347 -0.260 RESID 61 (P): ----- -0.055 0.409 0.903 0.277 ----- RESID 62 (D): -0.619 0.243 -0.885 -0.863 0.134 -0.003 RESID 63 (D): -2.676 0.145 -1.132 -2.002 -0.774 -0.109 RESID 64 (V): 0.279 -0.009 0.059 0.626 0.815 -0.373 RESID 65 (A): -0.734 -0.134 -0.382 0.612 0.138 0.529 RESID 66 (G): -3.383 ----- -0.556 0.766 ----- 0.328 RESID 67 (R): -2.628 0.041 0.665 1.026 1.421 -0.276 RESID 68 (V): -1.283 0.081 0.195 1.853 0.071 0.098 RESID 69 (D): 2.306 0.291 1.414 0.764 0.443 0.679 RESID 70 (T): -3.051 -0.302 ----- -0.299 0.760 -1.279 RESID 71 (P): ----- -0.023 -0.365 0.612 1.269 ----- RESID 72 (R): 1.407 -0.328 -0.486 0.794 1.374 1.114 RESID 73 (E): -3.995 0.139 1.251 0.297 0.607 0.150 RESID 74 (L): -1.118 0.193 -1.358 0.513 0.555 0.204 RESID 75 (L): 1.489 -0.039 -0.208 0.231 0.817 0.162 RESID 76 (D): -1.182 0.122 1.719 0.019 -0.769 0.867 RESID 77 (L): 2.570 0.365 1.498 0.328 1.105 0.243 RESID 78 (I): 0.696 0.164 -0.560 0.894 1.001 0.205 RESID 79 (N): -0.616 0.597 1.461 -0.937 -0.850 0.201 RESID 80 (G): 2.842 ----- 0.254 0.361 ----- 0.009 RESID 81 (A): 0.431 0.379 0.799 -0.166 0.117 -0.732 RESID 82 (L): -0.132 0.093 0.894 -0.083 1.081 0.007 RESID 83 (A): -0.173 0.238 -0.449 -0.849 0.896 0.214 RESID 84 (E): -1.024 0.215 -1.942 -0.775 -0.040 -0.005 RESID 85 (A): 2.027 0.347 -1.128 -1.096 0.420 -0.077 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 81 Average Difference: 0.332 +/- 2.009 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 91 Average Difference: -0.127 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 82 Average Difference: -0.193 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 84 Average Difference: -0.312 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 77 Average Difference: -0.460 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 80 Average Difference: -0.177 +/- 0.459 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.291 -0.012 RESID 2 (A): C 173.785 173.785 178.298 -4.513 RESID 2 (A): CA 52.136 52.136 53.579 -1.443 RESID 2 (A): CB 20.083 20.083 19.267 0.816 RESID 3 (T): N 117.799 117.799 110.236 7.563 RESID 3 (T): HA 4.398 4.398 4.404 -0.006 RESID 3 (T): C 172.979 172.979 173.384 -0.405 RESID 3 (T): CA 62.907 62.907 61.544 1.363 RESID 3 (T): CB 70.082 70.082 67.158 2.924 RESID 3 (T): H 8.703 8.703 8.119 0.584 RESID 4 (L): N 124.656 124.656 124.677 -0.021 RESID 4 (L): HA 4.373 4.373 4.571 -0.198 RESID 4 (L): C 177.215 177.215 175.359 1.856 RESID 4 (L): CA 54.852 54.852 53.428 1.424 RESID 4 (L): CB 42.864 42.864 45.353 -2.489 RESID 4 (L): H 8.155 8.155 7.745 0.410 RESID 5 (L): N 124.772 124.772 126.428 -1.656 RESID 5 (L): HA 4.530 4.530 4.324 0.206 RESID 5 (L): C 177.915 177.915 176.412 1.503 RESID 5 (L): CA 55.564 55.564 54.359 1.205 RESID 5 (L): CB 42.806 42.806 42.549 0.257 RESID 5 (L): H 9.421 9.421 8.666 0.755 RESID 6 (T): N 115.077 115.077 117.084 -2.007 RESID 6 (T): HA 4.745 4.745 4.727 0.018 RESID 6 (T): C 175.958 175.958 175.503 0.455 RESID 6 (T): CA 60.159 60.159 60.596 -0.437 RESID 6 (T): CB 72.442 72.442 70.770 1.672 RESID 6 (T): H 9.006 9.006 9.463 -0.457 RESID 7 (T): N 115.895 115.895 113.014 2.881 RESID 7 (T): HA 3.867 3.867 4.230 -0.363 RESID 7 (T): C 176.622 176.622 176.849 -0.227 RESID 7 (T): CA 67.331 67.331 66.575 0.756 RESID 7 (T): CB 68.496 68.496 68.661 -0.165 RESID 7 (T): H 8.864 8.864 8.352 0.512 RESID 8 (D): N 120.253 120.253 121.732 -1.479 RESID 8 (D): HA 4.629 4.629 4.373 0.256 RESID 8 (D): C 178.593 178.593 177.930 0.663 RESID 8 (D): CA 57.740 57.740 58.021 -0.281 RESID 8 (D): CB 41.273 41.273 40.727 0.546 RESID 8 (D): H 8.289 8.289 8.532 -0.243 RESID 9 (D): N 120.653 120.653 119.998 0.655 RESID 9 (D): HA 4.560 4.560 4.389 0.171 RESID 9 (D): C 179.465 179.465 178.669 0.796 RESID 9 (D): CA 57.608 57.608 57.531 0.077 RESID 9 (D): CB 41.559 41.559 40.938 0.621 RESID 9 (D): H 7.916 7.916 7.714 0.202 RESID 10 (L): N 121.585 121.585 121.540 0.045 RESID 10 (L): HA 4.216 4.216 4.127 0.089 RESID 10 (L): C 177.517 177.517 177.856 -0.339 RESID 10 (L): CA 58.031 58.031 57.534 0.497 RESID 10 (L): CB 42.146 42.146 41.928 0.218 RESID 10 (L): H 8.086 8.086 7.873 0.213 RESID 11 (R): N 120.099 120.099 118.996 1.103 RESID 11 (R): HA 3.514 3.514 3.379 0.135 RESID 11 (R): C 177.769 177.769 178.532 -0.763 RESID 11 (R): CA 60.715 60.715 59.283 1.432 RESID 11 (R): CB 30.775 30.775 29.672 1.103 RESID 11 (R): H 8.852 8.852 8.444 0.408 RESID 12 (R): N 115.840 115.840 118.812 -2.972 RESID 12 (R): HA 4.032 4.032 4.011 0.021 RESID 12 (R): C 178.492 178.492 178.244 0.248 RESID 12 (R): CA 59.592 59.592 59.191 0.401 RESID 12 (R): CB 30.583 30.583 30.201 0.382 RESID 12 (R): H 7.996 7.996 7.669 0.327 RESID 13 (A): N 120.184 120.184 123.546 -3.362 RESID 13 (A): HA 4.401 4.401 4.339 0.062 RESID 13 (A): C 180.114 180.114 179.608 0.506 RESID 13 (A): CA 54.938 54.938 54.888 0.050 RESID 13 (A): CB 18.756 18.756 18.677 0.079 RESID 13 (A): H 7.705 7.705 7.950 -0.245 RESID 14 (L): N 119.427 119.427 117.919 1.508 RESID 14 (L): HA 4.424 4.424 4.139 0.285 RESID 14 (L): C 179.766 179.766 177.968 1.798 RESID 14 (L): CA 57.568 57.568 57.157 0.410 RESID 14 (L): CB 42.039 42.039 41.951 0.088 RESID 14 (L): H 8.424 8.424 8.494 -0.070 RESID 15 (V): N 121.004 121.004 119.696 1.308 RESID 15 (V): HA 3.920 3.920 3.676 0.244 RESID 15 (V): C 179.014 179.014 178.350 0.664 RESID 15 (V): CA 66.259 66.259 66.603 -0.344 RESID 15 (V): CB 32.137 32.137 31.786 0.351 RESID 15 (V): H 8.519 8.519 7.489 1.030 RESID 16 (E): N 119.984 119.984 120.507 -0.523 RESID 16 (E): HA 4.206 4.206 4.032 0.174 RESID 16 (E): C 178.547 178.547 177.994 0.553 RESID 16 (E): CA 59.042 59.042 59.336 -0.293 RESID 16 (E): CB 29.692 29.692 29.663 0.029 RESID 16 (E): H 8.218 8.218 8.097 0.121 RESID 17 (S): N 113.928 113.928 112.518 1.410 RESID 17 (S): HA 4.577 4.577 4.493 0.084 RESID 17 (S): C 174.273 174.273 173.726 0.547 RESID 17 (S): CA 59.940 59.940 58.705 1.235 RESID 17 (S): CB 64.378 64.378 63.311 1.067 RESID 17 (S): H 7.798 7.798 8.011 -0.213 RESID 18 (A): N 123.357 123.357 124.908 -1.551 RESID 18 (A): HA 4.347 4.347 4.361 -0.014 RESID 18 (A): C 178.292 178.292 177.160 1.132 RESID 18 (A): CA 52.991 52.991 52.041 0.950 RESID 18 (A): CB 19.965 19.965 18.657 1.308 RESID 18 (A): H 7.813 7.813 7.405 0.408 RESID 19 (G): N 107.711 107.711 111.159 -3.448 RESID 19 (G): C 174.440 174.440 174.208 0.232 RESID 19 (G): CA 45.650 45.650 45.485 0.165 RESID 19 (G): H 8.256 8.256 8.378 -0.122 RESID 20 (E): N 120.763 120.763 120.246 0.517 RESID 20 (E): HA 4.477 4.477 4.584 -0.107 RESID 20 (E): C 176.905 176.905 175.742 1.163 RESID 20 (E): CA 56.896 56.896 55.516 1.380 RESID 20 (E): CB 30.160 30.160 28.828 1.332 RESID 20 (E): H 8.508 8.508 8.121 0.387 RESID 21 (T): N 114.316 114.316 116.679 -2.363 RESID 21 (T): HA 4.529 4.529 4.309 0.220 RESID 21 (T): C 174.564 174.564 172.771 1.793 RESID 21 (T): CA 61.942 61.942 61.852 0.090 RESID 21 (T): CB 70.323 70.323 69.864 0.459 RESID 21 (T): H 8.258 8.258 8.288 -0.030 RESID 22 (D): N 122.479 122.479 121.559 0.920 RESID 22 (D): HA 4.728 4.728 4.805 -0.077 RESID 22 (D): C 176.913 176.913 175.994 0.919 RESID 22 (D): CA 54.806 54.806 53.451 1.355 RESID 22 (D): CB 41.144 41.144 42.007 -0.863 RESID 22 (D): H 8.506 8.506 8.343 0.163 RESID 23 (G): N 109.608 109.608 112.636 -3.028 RESID 23 (G): C 174.806 174.806 174.896 -0.090 RESID 23 (G): CA 45.969 45.969 45.352 0.617 RESID 23 (G): H 8.503 8.503 8.553 -0.050 RESID 24 (T): N 116.205 116.205 116.228 -0.023 RESID 24 (T): HA 4.333 4.333 4.240 0.093 RESID 24 (T): C 174.247 174.247 174.539 -0.292 RESID 24 (T): CA 63.240 63.240 61.138 2.102 RESID 24 (T): CB 70.056 70.056 69.757 0.299 RESID 24 (T): H 8.152 8.152 8.068 0.084 RESID 25 (D): N 124.096 124.096 120.527 3.569 RESID 25 (D): HA 4.718 4.718 4.782 -0.064 RESID 25 (D): C 176.223 176.223 175.489 0.734 RESID 25 (D): CA 54.536 54.536 53.694 0.842 RESID 25 (D): CB 41.163 41.163 42.056 -0.893 RESID 25 (D): H 8.620 8.620 8.450 0.170 RESID 26 (L): N 123.934 123.934 126.039 -2.105 RESID 26 (L): HA 4.365 4.365 4.628 -0.263 RESID 26 (L): C 176.356 176.356 176.503 -0.147 RESID 26 (L): CA 54.374 54.374 54.172 0.202 RESID 26 (L): CB 41.235 41.235 41.983 -0.748 RESID 26 (L): H 8.482 8.482 8.628 -0.146 RESID 27 (S): N 115.330 115.330 114.682 0.648 RESID 27 (S): HA 4.300 4.300 4.471 -0.171 RESID 27 (S): C 175.077 175.077 175.576 -0.499 RESID 27 (S): CA 59.917 59.917 58.973 0.944 RESID 27 (S): CB 64.229 64.229 63.862 0.367 RESID 27 (S): H 8.214 8.214 8.465 -0.251 RESID 28 (G): N 111.630 111.630 110.670 0.960 RESID 28 (G): C 174.303 174.303 173.608 0.695 RESID 28 (G): CA 45.500 45.500 45.730 -0.230 RESID 28 (G): H 8.592 8.592 7.930 0.662 RESID 29 (D): N 123.552 123.552 118.923 4.629 RESID 29 (D): HA 4.851 4.851 4.666 0.185 RESID 29 (D): C 176.494 176.494 175.048 1.446 RESID 29 (D): CA 54.312 54.312 54.498 -0.186 RESID 29 (D): CB 39.771 39.771 42.458 -2.687 RESID 29 (D): H 8.690 8.690 7.920 0.770 RESID 30 (F): N 122.578 122.578 121.227 1.351 RESID 30 (F): HA 4.764 4.764 4.776 -0.012 RESID 30 (F): C 175.529 175.529 174.099 1.430 RESID 30 (F): CA 57.493 57.493 56.695 0.798 RESID 30 (F): CB 40.639 40.639 39.082 1.557 RESID 30 (F): H 8.076 8.076 8.389 -0.313 RESID 31 (L): N 119.188 119.188 119.870 -0.682 RESID 31 (L): HA 3.302 3.302 3.846 -0.544 RESID 31 (L): C 176.503 176.503 177.432 -0.929 RESID 31 (L): CA 57.940 57.940 56.128 1.812 RESID 31 (L): CB 42.218 42.218 41.326 0.892 RESID 31 (L): H 7.535 7.535 7.721 -0.186 RESID 32 (D): N 112.101 112.101 117.464 -5.363 RESID 32 (D): HA 5.047 5.047 4.654 0.393 RESID 32 (D): C 176.064 176.064 174.618 1.446 RESID 32 (D): CA 53.755 53.755 53.087 0.667 RESID 32 (D): CB 41.824 41.824 41.397 0.427 RESID 32 (D): H 8.087 8.087 8.510 -0.423 RESID 33 (L): N 122.380 122.380 121.527 0.853 RESID 33 (L): HA 4.309 4.309 4.520 -0.211 RESID 33 (L): C 174.879 174.879 175.752 -0.873 RESID 33 (L): CA 54.566 54.566 53.571 0.995 RESID 33 (L): CB 42.528 42.528 43.584 -1.056 RESID 33 (L): H 7.222 7.222 6.896 0.326 RESID 34 (R): N 116.439 116.439 124.533 -8.094 RESID 34 (R): HA 4.725 4.725 4.405 0.320 RESID 34 (R): C 179.778 179.778 177.370 2.408 RESID 34 (R): CA 55.536 55.536 56.362 -0.826 RESID 34 (R): CB 30.173 30.173 30.751 -0.578 RESID 34 (R): H 8.487 8.487 8.517 -0.030 RESID 35 (F): N 123.548 123.548 121.877 1.671 RESID 35 (F): HA 4.385 4.385 4.244 0.141 RESID 35 (F): C 178.776 178.776 177.797 0.979 RESID 35 (F): CA 63.121 63.121 62.767 0.354 RESID 35 (F): CB 37.967 37.967 38.562 -0.595 RESID 35 (F): H 8.455 8.455 8.579 -0.124 RESID 36 (E): N 117.380 117.380 118.809 -1.429 RESID 36 (E): HA 4.358 4.358 4.110 0.248 RESID 36 (E): C 178.612 178.612 178.967 -0.355 RESID 36 (E): CA 59.145 59.145 59.152 -0.007 RESID 36 (E): CB 29.301 29.301 29.321 -0.020 RESID 36 (E): H 9.560 9.560 8.734 0.826 RESID 37 (D): N 118.596 118.596 119.954 -1.358 RESID 37 (D): HA 4.810 4.810 4.557 0.253 RESID 37 (D): C 177.993 177.993 177.443 0.550 RESID 37 (D): CA 56.474 56.474 56.219 0.255 RESID 37 (D): CB 41.411 41.411 41.097 0.314 RESID 37 (D): H 7.546 7.546 7.594 -0.048 RESID 38 (I): N 113.080 113.080 113.311 -0.231 RESID 38 (I): HA 4.663 4.663 4.564 0.099 RESID 38 (I): C 176.140 176.140 176.021 0.119 RESID 38 (I): CA 62.038 62.038 60.510 1.528 RESID 38 (I): CB 38.755 38.755 37.382 1.373 RESID 38 (I): H 7.725 7.725 7.416 0.309 RESID 39 (G): N 107.376 107.376 108.967 -1.591 RESID 39 (G): C 174.497 174.497 174.087 0.410 RESID 39 (G): CA 46.580 46.580 45.720 0.860 RESID 39 (G): H 7.736 7.736 7.618 0.118 RESID 40 (Y): N 121.883 121.883 120.879 1.004 RESID 40 (Y): HA 4.583 4.583 4.625 -0.042 RESID 40 (Y): C 174.479 174.479 174.932 -0.453 RESID 40 (Y): CA 58.153 58.153 58.467 -0.314 RESID 40 (Y): CB 40.535 40.535 38.871 1.664 RESID 40 (Y): H 8.059 8.059 8.456 -0.397 RESID 41 (D): N 124.021 124.021 124.800 -0.779 RESID 41 (D): HA 4.739 4.739 4.712 0.027 RESID 41 (D): C 175.831 175.831 177.176 -1.345 RESID 41 (D): CA 52.669 52.669 53.955 -1.286 RESID 41 (D): CB 42.015 42.015 42.462 -0.447 RESID 41 (D): H 7.992 7.992 8.364 -0.372 RESID 42 (S): N 114.198 114.198 115.570 -1.372 RESID 42 (S): HA 4.272 4.272 4.222 0.050 RESID 42 (S): C 176.102 176.102 176.825 -0.723 RESID 42 (S): CA 60.657 60.657 61.733 -1.075 RESID 42 (S): CB 66.110 66.110 62.898 3.212 RESID 43 (L): N 124.254 124.254 120.477 3.777 RESID 43 (L): HA 4.269 4.269 4.102 0.167 RESID 43 (L): C 179.140 179.140 178.879 0.261 RESID 43 (L): CA 58.567 58.567 57.576 0.991 RESID 43 (L): CB 41.178 41.178 40.979 0.199 RESID 43 (L): H 7.792 7.792 8.132 -0.340 RESID 44 (A): N 123.473 123.473 121.627 1.846 RESID 44 (A): HA 4.318 4.318 4.106 0.212 RESID 44 (A): C 181.903 181.903 180.026 1.877 RESID 44 (A): CA 55.068 55.068 55.090 -0.022 RESID 44 (A): CB 18.556 18.556 18.220 0.336 RESID 44 (A): H 8.140 8.140 8.248 -0.108 RESID 45 (L): N 121.524 121.524 120.473 1.051 RESID 45 (L): HA 3.898 3.898 4.017 -0.119 RESID 45 (L): C 179.040 179.040 178.549 0.491 RESID 45 (L): CA 58.475 58.475 57.767 0.708 RESID 45 (L): CB 41.780 41.780 40.997 0.783 RESID 45 (L): H 8.442 8.442 8.075 0.367 RESID 46 (M): N 119.769 119.769 118.498 1.271 RESID 46 (M): HA 4.265 4.265 3.882 0.383 RESID 46 (M): C 180.609 180.609 178.601 2.008 RESID 46 (M): CA 58.853 58.853 59.902 -1.049 RESID 46 (M): CB 32.119 32.119 31.909 0.210 RESID 46 (M): H 8.234 8.234 7.806 0.428 RESID 47 (E): N 121.097 121.097 118.830 2.267 RESID 47 (E): HA 4.228 4.228 4.034 0.194 RESID 47 (E): C 179.333 179.333 179.611 -0.278 RESID 47 (E): CA 59.644 59.644 59.561 0.083 RESID 47 (E): CB 28.977 28.977 29.121 -0.144 RESID 47 (E): H 8.517 8.517 8.369 0.148 RESID 48 (T): N 118.834 118.834 115.861 2.973 RESID 48 (T): HA 3.961 3.961 4.108 -0.147 RESID 48 (T): C 176.348 176.348 176.535 -0.187 RESID 48 (T): CA 67.842 67.842 65.911 1.931 RESID 48 (T): CB 68.056 68.056 68.682 -0.626 RESID 48 (T): H 8.325 8.325 7.870 0.455 RESID 49 (A): N 123.924 123.924 123.290 0.634 RESID 49 (A): HA 3.926 3.926 4.015 -0.089 RESID 49 (A): C 178.608 178.608 179.349 -0.741 RESID 49 (A): CA 56.247 56.247 55.016 1.231 RESID 49 (A): CB 17.569 17.569 18.141 -0.572 RESID 49 (A): H 8.747 8.747 8.380 0.367 RESID 50 (A): N 119.691 119.691 120.891 -1.200 RESID 50 (A): HA 4.269 4.269 4.338 -0.069 RESID 50 (A): C 181.310 181.310 179.372 1.938 RESID 50 (A): CA 55.422 55.422 54.922 0.500 RESID 50 (A): CB 18.171 18.171 18.280 -0.109 RESID 50 (A): H 8.245 8.245 8.614 -0.369 RESID 51 (R): N 119.913 119.913 118.339 1.574 RESID 51 (R): HA 4.247 4.247 4.161 0.086 RESID 51 (R): C 179.808 179.808 178.693 1.115 RESID 51 (R): CA 59.673 59.673 58.671 1.002 RESID 51 (R): CB 30.539 30.539 29.774 0.765 RESID 51 (R): H 8.129 8.129 7.801 0.328 RESID 52 (L): N 120.624 120.624 119.597 1.027 RESID 52 (L): HA 4.319 4.319 4.340 -0.021 RESID 52 (L): C 179.192 179.192 178.711 0.481 RESID 52 (L): CA 58.253 58.253 57.452 0.801 RESID 52 (L): CB 42.812 42.812 41.954 0.858 RESID 52 (L): H 8.423 8.423 7.741 0.682 RESID 53 (E): N 119.779 119.779 120.108 -0.329 RESID 53 (E): HA 4.108 4.108 3.907 0.201 RESID 53 (E): C 179.388 179.388 179.270 0.118 RESID 53 (E): CA 60.211 60.211 60.022 0.189 RESID 53 (E): CB 29.143 29.143 29.357 -0.214 RESID 53 (E): H 8.974 8.974 8.744 0.230 RESID 54 (S): N 113.169 113.169 113.390 -0.221 RESID 54 (S): HA 4.384 4.384 4.137 0.247 RESID 54 (S): C 176.953 176.953 176.100 0.853 RESID 54 (S): CA 61.279 61.279 61.775 -0.496 RESID 54 (S): CB 63.402 63.402 63.272 0.130 RESID 54 (S): H 8.037 8.037 8.120 -0.083 RESID 55 (R): N 120.851 120.851 119.931 0.920 RESID 55 (R): HA 4.100 4.100 4.080 0.020 RESID 55 (R): C 177.905 177.905 177.857 0.048 RESID 55 (R): CA 58.949 58.949 58.259 0.690 RESID 55 (R): CB 30.896 30.896 30.247 0.649 RESID 55 (R): H 8.099 8.099 7.664 0.435 RESID 56 (Y): N 113.669 113.669 115.695 -2.026 RESID 56 (Y): HA 4.687 4.687 4.476 0.211 RESID 56 (Y): C 176.069 176.069 175.684 0.385 RESID 56 (Y): CA 59.055 59.055 58.777 0.278 RESID 56 (Y): CB 39.465 39.465 38.969 0.496 RESID 56 (Y): H 8.158 8.158 8.002 0.156 RESID 57 (G): N 109.856 109.856 108.289 1.567 RESID 57 (G): C 174.642 174.642 174.350 0.292 RESID 57 (G): CA 47.476 47.476 45.523 1.953 RESID 57 (G): H 7.982 7.982 8.011 -0.029 RESID 58 (V): N 112.572 112.572 113.533 -0.961 RESID 58 (V): HA 4.676 4.676 4.572 0.104 RESID 58 (V): C 174.069 174.069 173.669 0.400 RESID 58 (V): CA 59.313 59.313 59.352 -0.039 RESID 58 (V): CB 34.744 34.744 34.800 -0.056 RESID 58 (V): H 7.497 7.497 7.480 0.017 RESID 59 (S): N 117.179 117.179 114.660 2.519 RESID 59 (S): HA 4.846 4.846 4.835 0.011 RESID 59 (S): C 173.699 173.699 173.088 0.611 RESID 59 (S): CA 57.401 57.401 57.383 0.018 RESID 59 (S): CB 64.502 64.502 64.759 -0.257 RESID 59 (S): H 8.489 8.489 7.971 0.518 RESID 60 (I): N 125.858 125.858 126.018 -0.160 RESID 60 (I): HA 4.651 4.651 4.541 0.110 RESID 60 (I): CA 57.694 57.694 58.319 -0.625 RESID 60 (I): CB 40.500 40.500 39.898 0.602 RESID 60 (I): H 8.222 8.222 9.146 -0.924 RESID 61 (P): HA 4.530 4.530 4.520 0.010 RESID 61 (P): C 177.512 177.512 176.859 0.653 RESID 61 (P): CA 63.561 63.561 62.735 0.826 RESID 61 (P): CB 32.770 32.770 32.441 0.329 RESID 62 (D): N 123.459 123.459 123.014 0.445 RESID 62 (D): HA 4.449 4.449 4.190 0.259 RESID 62 (D): C 177.284 177.284 178.399 -1.115 RESID 62 (D): CA 57.112 57.112 58.131 -1.019 RESID 62 (D): CB 40.740 40.740 40.834 -0.094 RESID 62 (D): H 8.831 8.831 8.753 0.078 RESID 63 (D): N 116.794 116.794 117.521 -0.727 RESID 63 (D): HA 4.529 4.529 4.388 0.141 RESID 63 (D): C 177.294 177.294 178.575 -1.281 RESID 63 (D): CA 54.956 54.956 56.859 -1.903 RESID 63 (D): CB 39.687 39.687 40.849 -1.162 RESID 63 (D): H 8.617 8.617 8.614 0.003 RESID 64 (V): N 119.209 119.209 120.549 -1.340 RESID 64 (V): HA 3.812 3.812 3.729 0.083 RESID 64 (V): C 177.556 177.556 177.969 -0.413 RESID 64 (V): CA 65.179 65.179 64.955 0.224 RESID 64 (V): CB 32.413 32.413 31.651 0.762 RESID 64 (V): H 7.407 7.407 7.367 0.040 RESID 65 (A): N 122.418 122.418 122.549 -0.131 RESID 65 (A): HA 3.987 3.987 4.133 -0.146 RESID 65 (A): C 177.994 177.994 179.110 -1.116 RESID 65 (A): CA 54.842 54.842 54.984 -0.142 RESID 65 (A): CB 18.522 18.522 18.234 0.288 RESID 65 (A): H 8.246 8.246 8.008 0.238 RESID 66 (G): N 100.378 100.378 103.572 -3.194 RESID 66 (G): C 174.387 174.387 175.226 -0.839 RESID 66 (G): CA 46.015 46.015 44.576 1.439 RESID 66 (G): H 8.021 8.021 7.515 0.506 RESID 67 (R): N 116.838 116.838 119.410 -2.572 RESID 67 (R): HA 4.623 4.623 4.579 0.044 RESID 67 (R): C 176.509 176.509 175.739 0.770 RESID 67 (R): CA 55.883 55.883 54.736 1.147 RESID 67 (R): CB 31.911 31.911 30.100 1.811 RESID 67 (R): H 7.483 7.483 7.857 -0.374 RESID 68 (V): N 114.649 114.649 116.743 -2.094 RESID 68 (V): HA 4.468 4.468 4.256 0.212 RESID 68 (V): C 175.192 175.192 175.992 -0.800 RESID 68 (V): CA 61.819 61.819 60.699 1.120 RESID 68 (V): CB 33.624 33.624 33.004 0.620 RESID 68 (V): H 7.284 7.284 7.266 0.018 RESID 69 (D): N 120.972 120.972 115.489 5.483 RESID 69 (D): HA 5.264 5.264 4.813 0.451 RESID 69 (D): C 176.970 176.970 174.917 2.053 RESID 69 (D): CA 55.811 55.811 55.390 0.421 RESID 69 (D): CB 44.441 44.441 42.354 2.087 RESID 69 (D): H 9.167 9.167 8.551 0.616 RESID 70 (T): N 108.311 108.311 110.768 -2.457 RESID 70 (T): HA 4.939 4.939 4.835 0.104 RESID 70 (T): CA 57.823 57.823 58.821 -0.998 RESID 70 (T): CB 71.412 71.412 70.167 1.245 RESID 70 (T): H 7.477 7.477 7.756 -0.279 RESID 71 (P): HA 4.235 4.235 4.218 0.017 RESID 71 (P): C 177.422 177.422 177.606 -0.184 RESID 71 (P): CA 66.002 66.002 65.815 0.187 RESID 71 (P): CB 32.686 32.686 31.300 1.386 RESID 72 (R): N 117.972 117.972 116.722 1.250 RESID 72 (R): HA 3.609 3.609 3.945 -0.336 RESID 72 (R): C 177.616 177.616 178.397 -0.781 RESID 72 (R): CA 60.243 60.243 59.166 1.077 RESID 72 (R): CB 30.524 30.524 29.223 1.301 RESID 72 (R): H 9.016 9.016 7.882 1.134 RESID 73 (E): N 116.790 116.790 120.009 -3.219 RESID 73 (E): HA 4.242 4.242 4.178 0.064 RESID 73 (E): C 180.200 180.200 178.803 1.397 RESID 73 (E): CA 59.226 59.226 58.519 0.707 RESID 73 (E): CB 30.069 30.069 29.215 0.854 RESID 73 (E): H 7.838 7.838 8.093 -0.255 RESID 74 (L): N 120.656 120.656 121.903 -1.247 RESID 74 (L): HA 4.313 4.313 4.136 0.177 RESID 74 (L): C 177.023 177.023 178.482 -1.459 RESID 74 (L): CA 58.179 58.179 57.386 0.793 RESID 74 (L): CB 42.292 42.292 41.560 0.732 RESID 74 (L): H 7.703 7.703 7.399 0.304 RESID 75 (L): N 121.434 121.434 119.665 1.769 RESID 75 (L): HA 3.894 3.894 3.955 -0.061 RESID 75 (L): C 178.169 178.169 177.774 0.395 RESID 75 (L): CA 58.562 58.562 58.444 0.118 RESID 75 (L): CB 42.408 42.408 41.471 0.937 RESID 75 (L): H 8.743 8.743 8.587 0.156 RESID 76 (D): N 117.849 117.849 118.795 -0.946 RESID 76 (D): HA 4.488 4.488 4.307 0.181 RESID 76 (D): C 180.127 180.127 178.415 1.712 RESID 76 (D): CA 57.487 57.487 57.592 -0.105 RESID 76 (D): CB 40.085 40.085 40.932 -0.847 RESID 76 (D): H 8.711 8.711 7.639 1.072 RESID 77 (L): N 123.252 123.252 120.661 2.591 RESID 77 (L): HA 4.303 4.303 3.907 0.396 RESID 77 (L): C 180.621 180.621 179.177 1.444 RESID 77 (L): CA 58.439 58.439 58.026 0.413 RESID 77 (L): CB 42.905 42.905 41.718 1.187 RESID 77 (L): H 8.009 8.009 7.713 0.296 RESID 78 (I): N 120.216 120.216 119.772 0.444 RESID 78 (I): HA 3.750 3.750 3.570 0.180 RESID 78 (I): C 177.713 177.713 178.222 -0.509 RESID 78 (I): CA 64.757 64.757 64.461 0.296 RESID 78 (I): CB 37.402 37.402 36.493 0.909 RESID 78 (I): H 8.294 8.294 7.887 0.407 RESID 79 (N): N 118.191 118.191 118.095 0.096 RESID 79 (N): HA 4.912 4.912 4.392 0.520 RESID 79 (N): C 179.524 179.524 178.241 1.283 RESID 79 (N): CA 55.473 55.473 55.822 -0.348 RESID 79 (N): CB 37.331 37.331 37.881 -0.550 RESID 79 (N): H 8.887 8.887 8.130 0.757 RESID 80 (G): N 110.387 110.387 108.578 1.809 RESID 80 (G): C 175.783 175.783 175.363 0.420 RESID 80 (G): CA 47.166 47.166 46.955 0.211 RESID 80 (G): H 8.436 8.436 8.567 -0.131 RESID 81 (A): N 124.420 124.420 124.456 -0.036 RESID 81 (A): HA 4.460 4.460 4.226 0.234 RESID 81 (A): C 179.892 179.892 179.380 0.512 RESID 81 (A): CA 54.389 54.389 54.511 -0.123 RESID 81 (A): CB 18.824 18.824 18.437 0.387 RESID 81 (A): H 7.606 7.606 7.724 -0.118 RESID 82 (L): N 120.239 120.239 120.573 -0.334 RESID 82 (L): HA 4.214 4.214 4.018 0.196 RESID 82 (L): C 178.884 178.884 178.457 0.427 RESID 82 (L): CA 57.098 57.098 57.708 -0.610 RESID 82 (L): CB 42.739 42.739 41.598 1.141 RESID 82 (L): H 8.285 8.285 8.436 -0.151 RESID 83 (A): N 121.614 121.614 120.474 1.140 RESID 83 (A): HA 4.299 4.299 4.223 0.076 RESID 83 (A): C 178.788 178.788 179.197 -0.409 RESID 83 (A): CA 54.049 54.049 54.489 -0.440 RESID 83 (A): CB 18.944 18.944 18.451 0.493 RESID 83 (A): H 7.973 7.973 8.141 -0.168 RESID 84 (E): N 117.412 117.412 118.374 -0.962 RESID 84 (E): HA 4.385 4.385 4.332 0.053 RESID 84 (E): C 176.406 176.406 178.193 -1.787 RESID 84 (E): CA 56.872 56.872 57.001 -0.129 RESID 84 (E): CB 29.773 29.773 30.062 -0.289 RESID 84 (E): H 7.753 7.753 7.787 -0.034 RESID 85 (A): N 124.256 124.256 121.131 3.125 RESID 85 (A): HA 4.471 4.471 4.297 0.174 RESID 85 (A): C 176.625 176.625 177.054 -0.429 RESID 85 (A): CA 52.679 52.679 53.109 -0.430 RESID 85 (A): CB 19.702 19.702 19.753 -0.051 RESID 85 (A): H 7.832 7.832 8.017 -0.185 N HA C CA CB H RESID 3 (T): 7.563 -0.006 -0.405 1.363 2.924 0.584 RESID 4 (L): -0.021 -0.198 1.856 1.424 -2.489 0.410 RESID 5 (L): -1.656 0.206 1.503 1.205 0.257 0.755 RESID 6 (T): -2.007 0.018 0.455 -0.437 1.672 -0.457 RESID 7 (T): 2.881 -0.363 -0.227 0.756 -0.165 0.512 RESID 8 (D): -1.479 0.256 0.663 -0.281 0.546 -0.243 RESID 9 (D): 0.655 0.171 0.796 0.077 0.621 0.202 RESID 10 (L): 0.045 0.089 -0.339 0.497 0.218 0.213 RESID 11 (R): 1.103 0.135 -0.763 1.432 1.103 0.408 RESID 12 (R): -2.972 0.021 0.248 0.401 0.382 0.327 RESID 13 (A): -3.362 0.062 0.506 0.050 0.079 -0.245 RESID 14 (L): 1.508 0.285 1.798 0.410 0.088 -0.070 RESID 15 (V): 1.308 0.244 0.664 -0.344 0.351 1.030 RESID 16 (E): -0.523 0.174 0.553 -0.293 0.029 0.121 RESID 17 (S): 1.410 0.084 0.547 1.235 1.067 -0.213 RESID 18 (A): -1.551 -0.014 1.132 0.950 1.308 0.408 RESID 19 (G): -3.448 ----- 0.232 0.165 ----- -0.122 RESID 20 (E): 0.517 -0.107 1.163 1.380 1.332 0.387 RESID 21 (T): -2.363 0.220 1.793 0.090 0.459 -0.030 RESID 22 (D): 0.920 -0.077 0.919 1.355 -0.863 0.163 RESID 23 (G): -3.028 ----- -0.090 0.617 ----- -0.050 RESID 24 (T): -0.023 0.093 -0.292 2.102 0.299 0.084 RESID 25 (D): 3.569 -0.064 0.734 0.842 -0.893 0.170 RESID 26 (L): -2.105 -0.263 -0.147 0.202 -0.748 -0.146 RESID 27 (S): 0.648 -0.171 -0.499 0.944 0.367 -0.251 RESID 28 (G): 0.960 ----- 0.695 -0.230 ----- 0.662 RESID 29 (D): 4.629 0.185 1.446 -0.186 -2.687 0.770 RESID 30 (F): 1.351 -0.012 1.430 0.798 1.557 -0.313 RESID 31 (L): -0.682 -0.544 -0.929 1.812 0.892 -0.186 RESID 32 (D): -5.363 0.393 1.446 0.667 0.427 -0.423 RESID 33 (L): 0.853 -0.211 -0.873 0.995 -1.056 0.326 RESID 34 (R): -8.094 0.320 2.408 -0.826 -0.578 -0.030 RESID 35 (F): 1.671 0.141 0.979 0.354 -0.595 -0.124 RESID 36 (E): -1.429 0.248 -0.355 -0.007 -0.020 0.826 RESID 37 (D): -1.358 0.253 0.550 0.255 0.314 -0.048 RESID 38 (I): -0.231 0.099 0.119 1.528 1.373 0.309 RESID 39 (G): -1.591 ----- 0.410 0.860 ----- 0.118 RESID 40 (Y): 1.004 -0.042 -0.453 -0.314 1.664 -0.397 RESID 41 (D): -0.779 0.027 -1.345 -1.286 -0.447 -0.372 RESID 42 (S): -1.372 0.050 -0.723 -1.075 3.212 ----- RESID 43 (L): 3.777 0.167 0.261 0.991 0.199 -0.340 RESID 44 (A): 1.846 0.212 1.877 -0.022 0.336 -0.108 RESID 45 (L): 1.051 -0.119 0.491 0.708 0.783 0.367 RESID 46 (M): 1.271 0.383 2.008 -1.049 0.210 0.428 RESID 47 (E): 2.267 0.194 -0.278 0.083 -0.144 0.148 RESID 48 (T): 2.973 -0.147 -0.187 1.931 -0.626 0.455 RESID 49 (A): 0.634 -0.089 -0.741 1.231 -0.572 0.367 RESID 50 (A): -1.200 -0.069 1.938 0.500 -0.109 -0.369 RESID 51 (R): 1.574 0.086 1.115 1.002 0.765 0.328 RESID 52 (L): 1.027 -0.021 0.481 0.801 0.858 0.682 RESID 53 (E): -0.329 0.201 0.118 0.189 -0.214 0.230 RESID 54 (S): -0.221 0.247 0.853 -0.496 0.130 -0.083 RESID 55 (R): 0.920 0.020 0.048 0.690 0.649 0.435 RESID 56 (Y): -2.026 0.211 0.385 0.278 0.496 0.156 RESID 57 (G): 1.567 ----- 0.292 1.953 ----- -0.029 RESID 58 (V): -0.961 0.104 0.400 -0.039 -0.056 0.017 RESID 59 (S): 2.519 0.011 0.611 0.018 -0.257 0.518 RESID 60 (I): -0.160 0.110 ----- -0.625 0.602 -0.924 RESID 61 (P): ----- 0.010 0.653 0.826 0.329 ----- RESID 62 (D): 0.445 0.259 -1.115 -1.019 -0.094 0.078 RESID 63 (D): -0.727 0.141 -1.281 -1.903 -1.162 0.003 RESID 64 (V): -1.340 0.083 -0.413 0.224 0.762 0.040 RESID 65 (A): -0.131 -0.146 -1.116 -0.142 0.288 0.238 RESID 66 (G): -3.194 ----- -0.839 1.439 ----- 0.506 RESID 67 (R): -2.572 0.044 0.770 1.147 1.811 -0.374 RESID 68 (V): -2.094 0.212 -0.800 1.120 0.620 0.018 RESID 69 (D): 5.483 0.451 2.053 0.421 2.087 0.616 RESID 70 (T): -2.457 0.104 ----- -0.998 1.245 -0.279 RESID 71 (P): ----- 0.017 -0.184 0.187 1.386 ----- RESID 72 (R): 1.250 -0.336 -0.781 1.077 1.301 1.134 RESID 73 (E): -3.219 0.064 1.397 0.707 0.854 -0.255 RESID 74 (L): -1.247 0.177 -1.459 0.793 0.732 0.304 RESID 75 (L): 1.769 -0.061 0.395 0.118 0.937 0.156 RESID 76 (D): -0.946 0.181 1.712 -0.105 -0.847 1.072 RESID 77 (L): 2.591 0.396 1.444 0.413 1.187 0.296 RESID 78 (I): 0.444 0.180 -0.509 0.296 0.909 0.407 RESID 79 (N): 0.096 0.520 1.283 -0.348 -0.550 0.757 RESID 80 (G): 1.809 ----- 0.420 0.211 ----- -0.131 RESID 81 (A): -0.036 0.234 0.512 -0.123 0.387 -0.118 RESID 82 (L): -0.334 0.196 0.427 -0.610 1.141 -0.151 RESID 83 (A): 1.140 0.076 -0.409 -0.440 0.493 -0.168 RESID 84 (E): -0.962 0.053 -1.787 -0.129 -0.289 -0.034 RESID 85 (A): 3.125 0.174 -0.429 -0.430 -0.051 -0.185 DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 81 Average Difference: -0.032 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 91 Average Difference: -0.106 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 82 Average Difference: -0.277 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 84 Average Difference: -0.344 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 77 Average Difference: -0.381 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 80 Average Difference: -0.141 +/- 0.390 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.256 0.023 RESID 2 (A): C 173.785 173.785 177.390 -3.605 RESID 2 (A): CA 52.136 52.136 52.067 0.069 RESID 2 (A): CB 20.083 20.083 18.915 1.168 RESID 3 (T): N 117.799 117.799 116.139 1.660 RESID 3 (T): HA 4.398 4.398 4.336 0.062 RESID 3 (T): C 172.979 172.979 173.657 -0.678 RESID 3 (T): CA 62.907 62.907 62.508 0.399 RESID 3 (T): CB 70.082 70.082 67.922 2.160 RESID 3 (T): H 8.703 8.703 8.449 0.254 RESID 4 (L): N 124.656 124.656 125.496 -0.840 RESID 4 (L): HA 4.373 4.373 4.446 -0.073 RESID 4 (L): C 177.215 177.215 175.789 1.426 RESID 4 (L): CA 54.852 54.852 53.913 0.939 RESID 4 (L): CB 42.864 42.864 43.724 -0.860 RESID 4 (L): H 8.155 8.155 7.684 0.471 RESID 5 (L): N 124.772 124.772 125.028 -0.256 RESID 5 (L): HA 4.530 4.530 4.287 0.243 RESID 5 (L): C 177.915 177.915 176.345 1.570 RESID 5 (L): CA 55.564 55.564 54.913 0.651 RESID 5 (L): CB 42.806 42.806 41.958 0.848 RESID 5 (L): H 9.421 9.421 8.194 1.227 RESID 6 (T): N 115.077 115.077 116.544 -1.467 RESID 6 (T): HA 4.745 4.745 4.596 0.149 RESID 6 (T): C 175.958 175.958 175.344 0.614 RESID 6 (T): CA 60.159 60.159 60.011 0.148 RESID 6 (T): CB 72.442 72.442 70.373 2.069 RESID 6 (T): H 9.006 9.006 7.906 1.100 RESID 7 (T): N 115.895 115.895 116.426 -0.531 RESID 7 (T): HA 3.867 3.867 4.088 -0.221 RESID 7 (T): C 176.622 176.622 176.405 0.217 RESID 7 (T): CA 67.331 67.331 66.612 0.719 RESID 7 (T): CB 68.496 68.496 68.228 0.269 RESID 7 (T): H 8.864 8.864 8.510 0.354 RESID 8 (D): N 120.253 120.253 119.396 0.857 RESID 8 (D): HA 4.629 4.629 4.405 0.224 RESID 8 (D): C 178.593 178.593 178.310 0.283 RESID 8 (D): CA 57.740 57.740 57.938 -0.198 RESID 8 (D): CB 41.273 41.273 39.810 1.463 RESID 8 (D): H 8.289 8.289 8.794 -0.505 RESID 9 (D): N 120.653 120.653 120.037 0.616 RESID 9 (D): HA 4.560 4.560 4.603 -0.043 RESID 9 (D): C 179.465 179.465 178.177 1.288 RESID 9 (D): CA 57.608 57.608 56.098 1.510 RESID 9 (D): CB 41.559 41.559 41.481 0.078 RESID 9 (D): H 7.916 7.916 7.515 0.401 RESID 10 (L): N 121.585 121.585 122.234 -0.649 RESID 10 (L): HA 4.216 4.216 4.028 0.188 RESID 10 (L): C 177.517 177.517 178.092 -0.575 RESID 10 (L): CA 58.031 58.031 58.298 -0.267 RESID 10 (L): CB 42.146 42.146 41.937 0.209 RESID 10 (L): H 8.086 8.086 7.987 0.099 RESID 11 (R): N 120.099 120.099 118.835 1.264 RESID 11 (R): HA 3.514 3.514 3.859 -0.345 RESID 11 (R): C 177.769 177.769 178.122 -0.353 RESID 11 (R): CA 60.715 60.715 60.078 0.637 RESID 11 (R): CB 30.775 30.775 30.058 0.717 RESID 11 (R): H 8.852 8.852 8.482 0.370 RESID 12 (R): N 115.840 115.840 118.881 -3.041 RESID 12 (R): HA 4.032 4.032 3.970 0.062 RESID 12 (R): C 178.492 178.492 178.607 -0.115 RESID 12 (R): CA 59.592 59.592 59.647 -0.055 RESID 12 (R): CB 30.583 30.583 29.898 0.685 RESID 12 (R): H 7.996 7.996 7.517 0.479 RESID 13 (A): N 120.184 120.184 121.912 -1.728 RESID 13 (A): HA 4.401 4.401 4.119 0.282 RESID 13 (A): C 180.114 180.114 179.681 0.433 RESID 13 (A): CA 54.938 54.938 55.093 -0.155 RESID 13 (A): CB 18.756 18.756 18.637 0.119 RESID 13 (A): H 7.705 7.705 7.709 -0.004 RESID 14 (L): N 119.427 119.427 121.095 -1.668 RESID 14 (L): HA 4.424 4.424 4.261 0.163 RESID 14 (L): C 179.766 179.766 179.583 0.183 RESID 14 (L): CA 57.568 57.568 57.896 -0.328 RESID 14 (L): CB 42.039 42.039 42.073 -0.034 RESID 14 (L): H 8.424 8.424 8.436 -0.012 RESID 15 (V): N 121.004 121.004 120.758 0.246 RESID 15 (V): HA 3.920 3.920 3.581 0.339 RESID 15 (V): C 179.014 179.014 178.731 0.283 RESID 15 (V): CA 66.259 66.259 66.823 -0.564 RESID 15 (V): CB 32.137 32.137 31.550 0.587 RESID 15 (V): H 8.519 8.519 8.656 -0.137 RESID 16 (E): N 119.984 119.984 120.078 -0.094 RESID 16 (E): HA 4.206 4.206 3.984 0.222 RESID 16 (E): C 178.547 178.547 179.094 -0.547 RESID 16 (E): CA 59.042 59.042 59.206 -0.164 RESID 16 (E): CB 29.692 29.692 29.038 0.653 RESID 16 (E): H 8.218 8.218 8.271 -0.053 RESID 17 (S): N 113.928 113.928 114.643 -0.715 RESID 17 (S): HA 4.577 4.577 4.309 0.268 RESID 17 (S): C 174.273 174.273 174.468 -0.195 RESID 17 (S): CA 59.940 59.940 60.354 -0.414 RESID 17 (S): CB 64.378 64.378 62.896 1.482 RESID 17 (S): H 7.798 7.798 7.928 -0.130 RESID 18 (A): N 123.357 123.357 121.683 1.674 RESID 18 (A): HA 4.347 4.347 3.766 0.581 RESID 18 (A): C 178.292 178.292 177.645 0.647 RESID 18 (A): CA 52.991 52.991 52.157 0.834 RESID 18 (A): CB 19.965 19.965 18.899 1.066 RESID 18 (A): H 7.813 7.813 7.610 0.203 RESID 19 (G): N 107.711 107.711 108.483 -0.772 RESID 19 (G): C 174.440 174.440 174.549 -0.109 RESID 19 (G): CA 45.650 45.650 46.302 -0.652 RESID 19 (G): H 8.256 8.256 7.694 0.562 RESID 20 (E): N 120.763 120.763 122.991 -2.228 RESID 20 (E): HA 4.477 4.477 4.639 -0.162 RESID 20 (E): C 176.905 176.905 176.296 0.609 RESID 20 (E): CA 56.896 56.896 55.844 1.052 RESID 20 (E): CB 30.160 30.160 29.674 0.486 RESID 20 (E): H 8.508 8.508 8.704 -0.196 RESID 21 (T): N 114.316 114.316 115.510 -1.194 RESID 21 (T): HA 4.529 4.529 4.435 0.094 RESID 21 (T): C 174.564 174.564 173.583 0.981 RESID 21 (T): CA 61.942 61.942 61.176 0.766 RESID 21 (T): CB 70.323 70.323 70.275 0.048 RESID 21 (T): H 8.258 8.258 7.519 0.739 RESID 22 (D): N 122.479 122.479 120.840 1.639 RESID 22 (D): HA 4.728 4.728 4.567 0.161 RESID 22 (D): C 176.913 176.913 175.289 1.624 RESID 22 (D): CA 54.806 54.806 54.767 0.039 RESID 22 (D): CB 41.144 41.144 41.071 0.073 RESID 22 (D): H 8.506 8.506 8.461 0.045 RESID 23 (G): N 109.608 109.608 112.492 -2.884 RESID 23 (G): C 174.806 174.806 173.983 0.823 RESID 23 (G): CA 45.969 45.969 44.543 1.426 RESID 23 (G): H 8.503 8.503 8.078 0.425 RESID 24 (T): N 116.205 116.205 117.654 -1.449 RESID 24 (T): HA 4.333 4.333 4.285 0.048 RESID 24 (T): C 174.247 174.247 174.542 -0.295 RESID 24 (T): CA 63.240 63.240 61.734 1.506 RESID 24 (T): CB 70.056 70.056 70.642 -0.587 RESID 24 (T): H 8.152 8.152 7.690 0.462 RESID 25 (D): N 124.096 124.096 120.960 3.136 RESID 25 (D): HA 4.718 4.718 4.494 0.224 RESID 25 (D): C 176.223 176.223 176.284 -0.061 RESID 25 (D): CA 54.536 54.536 55.025 -0.489 RESID 25 (D): CB 41.163 41.163 40.330 0.833 RESID 25 (D): H 8.620 8.620 8.659 -0.039 RESID 26 (L): N 123.934 123.934 125.866 -1.932 RESID 26 (L): HA 4.365 4.365 4.315 0.050 RESID 26 (L): C 176.356 176.356 176.402 -0.046 RESID 26 (L): CA 54.374 54.374 54.384 -0.010 RESID 26 (L): CB 41.235 41.235 41.636 -0.401 RESID 26 (L): H 8.482 8.482 7.876 0.606 RESID 27 (S): N 115.330 115.330 117.118 -1.788 RESID 27 (S): HA 4.300 4.300 4.649 -0.349 RESID 27 (S): C 175.077 175.077 173.996 1.081 RESID 27 (S): CA 59.917 59.917 57.878 2.039 RESID 27 (S): CB 64.229 64.229 62.049 2.180 RESID 27 (S): H 8.214 8.214 8.132 0.082 RESID 28 (G): N 111.630 111.630 111.714 -0.084 RESID 28 (G): C 174.303 174.303 171.937 2.366 RESID 28 (G): CA 45.500 45.500 45.287 0.213 RESID 28 (G): H 8.592 8.592 7.719 0.873 RESID 29 (D): N 123.552 123.552 121.393 2.159 RESID 29 (D): HA 4.851 4.851 4.684 0.167 RESID 29 (D): C 176.494 176.494 176.085 0.409 RESID 29 (D): CA 54.312 54.312 53.326 0.986 RESID 29 (D): CB 39.771 39.771 40.083 -0.312 RESID 29 (D): H 8.690 8.690 8.522 0.168 RESID 30 (F): N 122.578 122.578 122.315 0.263 RESID 30 (F): HA 4.764 4.764 4.431 0.333 RESID 30 (F): C 175.529 175.529 175.727 -0.198 RESID 30 (F): CA 57.493 57.493 56.904 0.589 RESID 30 (F): CB 40.639 40.639 38.334 2.305 RESID 30 (F): H 8.076 8.076 7.877 0.199 RESID 31 (L): N 119.188 119.188 122.994 -3.806 RESID 31 (L): HA 3.302 3.302 3.760 -0.458 RESID 31 (L): C 176.503 176.503 176.202 0.301 RESID 31 (L): CA 57.940 57.940 57.119 0.821 RESID 31 (L): CB 42.218 42.218 41.666 0.552 RESID 31 (L): H 7.535 7.535 7.534 0.001 RESID 32 (D): N 112.101 112.101 115.113 -3.012 RESID 32 (D): HA 5.047 5.047 4.531 0.516 RESID 32 (D): C 176.064 176.064 176.187 -0.123 RESID 32 (D): CA 53.755 53.755 53.603 0.152 RESID 32 (D): CB 41.824 41.824 40.945 0.879 RESID 32 (D): H 8.087 8.087 8.006 0.081 RESID 33 (L): N 122.380 122.380 122.062 0.318 RESID 33 (L): HA 4.309 4.309 4.332 -0.023 RESID 33 (L): C 174.879 174.879 175.697 -0.818 RESID 33 (L): CA 54.566 54.566 55.066 -0.500 RESID 33 (L): CB 42.528 42.528 43.766 -1.238 RESID 33 (L): H 7.222 7.222 7.346 -0.124 RESID 34 (R): N 116.439 116.439 120.043 -3.604 RESID 34 (R): HA 4.725 4.725 4.662 0.063 RESID 34 (R): C 179.778 179.778 177.993 1.785 RESID 34 (R): CA 55.536 55.536 55.019 0.517 RESID 34 (R): CB 30.173 30.173 31.287 -1.113 RESID 34 (R): H 8.487 8.487 7.874 0.613 RESID 35 (F): N 123.548 123.548 121.381 2.167 RESID 35 (F): HA 4.385 4.385 4.091 0.294 RESID 35 (F): C 178.776 178.776 177.588 1.188 RESID 35 (F): CA 63.121 63.121 62.523 0.598 RESID 35 (F): CB 37.967 37.967 38.630 -0.663 RESID 35 (F): H 8.455 8.455 8.497 -0.042 RESID 36 (E): N 117.380 117.380 117.562 -0.182 RESID 36 (E): HA 4.358 4.358 4.067 0.291 RESID 36 (E): C 178.612 178.612 178.064 0.548 RESID 36 (E): CA 59.145 59.145 59.501 -0.356 RESID 36 (E): CB 29.301 29.301 28.875 0.426 RESID 36 (E): H 9.560 9.560 8.793 0.767 RESID 37 (D): N 118.596 118.596 118.384 0.212 RESID 37 (D): HA 4.810 4.810 4.539 0.271 RESID 37 (D): C 177.993 177.993 178.216 -0.223 RESID 37 (D): CA 56.474 56.474 56.102 0.372 RESID 37 (D): CB 41.411 41.411 41.218 0.193 RESID 37 (D): H 7.546 7.546 7.579 -0.033 RESID 38 (I): N 113.080 113.080 112.428 0.652 RESID 38 (I): HA 4.663 4.663 4.221 0.442 RESID 38 (I): C 176.140 176.140 176.975 -0.835 RESID 38 (I): CA 62.038 62.038 61.954 0.084 RESID 38 (I): CB 38.755 38.755 37.767 0.988 RESID 38 (I): H 7.725 7.725 7.657 0.068 RESID 39 (G): N 107.376 107.376 108.304 -0.928 RESID 39 (G): C 174.497 174.497 174.479 0.018 RESID 39 (G): CA 46.580 46.580 45.795 0.785 RESID 39 (G): H 7.736 7.736 7.771 -0.035 RESID 40 (Y): N 121.883 121.883 120.061 1.822 RESID 40 (Y): HA 4.583 4.583 4.562 0.021 RESID 40 (Y): C 174.479 174.479 175.678 -1.199 RESID 40 (Y): CA 58.153 58.153 58.138 0.015 RESID 40 (Y): CB 40.535 40.535 39.501 1.034 RESID 40 (Y): H 8.059 8.059 7.971 0.088 RESID 41 (D): N 124.021 124.021 121.355 2.666 RESID 41 (D): HA 4.739 4.739 4.845 -0.106 RESID 41 (D): C 175.831 175.831 177.131 -1.300 RESID 41 (D): CA 52.669 52.669 53.874 -1.205 RESID 41 (D): CB 42.015 42.015 43.084 -1.069 RESID 41 (D): H 7.992 7.992 8.203 -0.211 RESID 42 (S): N 114.198 114.198 115.980 -1.782 RESID 42 (S): HA 4.272 4.272 4.192 0.080 RESID 42 (S): C 176.102 176.102 176.763 -0.661 RESID 42 (S): CA 60.657 60.657 61.033 -0.376 RESID 42 (S): CB 66.110 66.110 62.802 3.308 RESID 43 (L): N 124.254 124.254 122.026 2.228 RESID 43 (L): HA 4.269 4.269 4.018 0.251 RESID 43 (L): C 179.140 179.140 178.871 0.269 RESID 43 (L): CA 58.567 58.567 57.598 0.969 RESID 43 (L): CB 41.178 41.178 41.080 0.098 RESID 43 (L): H 7.792 7.792 8.321 -0.529 RESID 44 (A): N 123.473 123.473 119.892 3.581 RESID 44 (A): HA 4.318 4.318 4.241 0.077 RESID 44 (A): C 181.903 181.903 179.729 2.174 RESID 44 (A): CA 55.068 55.068 54.618 0.450 RESID 44 (A): CB 18.556 18.556 18.203 0.353 RESID 44 (A): H 8.140 8.140 8.127 0.013 RESID 45 (L): N 121.524 121.524 120.007 1.517 RESID 45 (L): HA 3.898 3.898 4.357 -0.459 RESID 45 (L): C 179.040 179.040 178.447 0.593 RESID 45 (L): CA 58.475 58.475 56.484 1.991 RESID 45 (L): CB 41.780 41.780 41.396 0.384 RESID 45 (L): H 8.442 8.442 7.498 0.944 RESID 46 (M): N 119.769 119.769 119.907 -0.138 RESID 46 (M): HA 4.265 4.265 3.905 0.360 RESID 46 (M): C 180.609 180.609 178.614 1.995 RESID 46 (M): CA 58.853 58.853 60.148 -1.295 RESID 46 (M): CB 32.119 32.119 31.932 0.187 RESID 46 (M): H 8.234 8.234 8.087 0.147 RESID 47 (E): N 121.097 121.097 119.680 1.417 RESID 47 (E): HA 4.228 4.228 3.943 0.285 RESID 47 (E): C 179.333 179.333 179.186 0.147 RESID 47 (E): CA 59.644 59.644 59.662 -0.018 RESID 47 (E): CB 28.977 28.977 29.440 -0.463 RESID 47 (E): H 8.517 8.517 8.749 -0.232 RESID 48 (T): N 118.834 118.834 116.901 1.933 RESID 48 (T): HA 3.961 3.961 4.012 -0.051 RESID 48 (T): C 176.348 176.348 176.544 -0.196 RESID 48 (T): CA 67.842 67.842 66.455 1.387 RESID 48 (T): CB 68.056 68.056 69.017 -0.961 RESID 48 (T): H 8.325 8.325 7.995 0.330 RESID 49 (A): N 123.924 123.924 122.951 0.973 RESID 49 (A): HA 3.926 3.926 4.096 -0.170 RESID 49 (A): C 178.608 178.608 179.388 -0.780 RESID 49 (A): CA 56.247 56.247 55.090 1.157 RESID 49 (A): CB 17.569 17.569 18.188 -0.619 RESID 49 (A): H 8.747 8.747 8.173 0.574 RESID 50 (A): N 119.691 119.691 121.357 -1.666 RESID 50 (A): HA 4.269 4.269 4.359 -0.090 RESID 50 (A): C 181.310 181.310 179.338 1.972 RESID 50 (A): CA 55.422 55.422 54.618 0.804 RESID 50 (A): CB 18.171 18.171 18.341 -0.171 RESID 50 (A): H 8.245 8.245 8.549 -0.304 RESID 51 (R): N 119.913 119.913 118.014 1.899 RESID 51 (R): HA 4.247 4.247 4.182 0.065 RESID 51 (R): C 179.808 179.808 178.205 1.603 RESID 51 (R): CA 59.673 59.673 58.297 1.376 RESID 51 (R): CB 30.539 30.539 30.048 0.491 RESID 51 (R): H 8.129 8.129 8.151 -0.022 RESID 52 (L): N 120.624 120.624 119.417 1.207 RESID 52 (L): HA 4.319 4.319 4.374 -0.055 RESID 52 (L): C 179.192 179.192 178.571 0.621 RESID 52 (L): CA 58.253 58.253 57.378 0.875 RESID 52 (L): CB 42.812 42.812 42.219 0.593 RESID 52 (L): H 8.423 8.423 7.487 0.936 RESID 53 (E): N 119.779 119.779 120.318 -0.539 RESID 53 (E): HA 4.108 4.108 3.934 0.174 RESID 53 (E): C 179.388 179.388 179.259 0.129 RESID 53 (E): CA 60.211 60.211 60.108 0.103 RESID 53 (E): CB 29.143 29.143 29.428 -0.285 RESID 53 (E): H 8.974 8.974 8.664 0.310 RESID 54 (S): N 113.169 113.169 113.168 0.001 RESID 54 (S): HA 4.384 4.384 4.261 0.123 RESID 54 (S): C 176.953 176.953 175.945 1.008 RESID 54 (S): CA 61.279 61.279 61.247 0.032 RESID 54 (S): CB 63.402 63.402 63.231 0.171 RESID 54 (S): H 8.037 8.037 8.270 -0.233 RESID 55 (R): N 120.851 120.851 119.337 1.514 RESID 55 (R): HA 4.100 4.100 4.127 -0.027 RESID 55 (R): C 177.905 177.905 177.432 0.473 RESID 55 (R): CA 58.949 58.949 58.019 0.930 RESID 55 (R): CB 30.896 30.896 30.698 0.198 RESID 55 (R): H 8.099 8.099 7.773 0.326 RESID 56 (Y): N 113.669 113.669 115.671 -2.002 RESID 56 (Y): HA 4.687 4.687 4.671 0.016 RESID 56 (Y): C 176.069 176.069 175.862 0.207 RESID 56 (Y): CA 59.055 59.055 58.685 0.370 RESID 56 (Y): CB 39.465 39.465 39.931 -0.466 RESID 56 (Y): H 8.158 8.158 7.936 0.222 RESID 57 (G): N 109.856 109.856 109.609 0.247 RESID 57 (G): C 174.642 174.642 173.513 1.129 RESID 57 (G): CA 47.476 47.476 44.942 2.534 RESID 57 (G): H 7.982 7.982 8.355 -0.373 RESID 58 (V): N 112.572 112.572 114.733 -2.161 RESID 58 (V): HA 4.676 4.676 4.668 0.008 RESID 58 (V): C 174.069 174.069 174.155 -0.086 RESID 58 (V): CA 59.313 59.313 59.247 0.066 RESID 58 (V): CB 34.744 34.744 34.160 0.584 RESID 58 (V): H 7.497 7.497 7.657 -0.161 RESID 59 (S): N 117.179 117.179 114.701 2.478 RESID 59 (S): HA 4.846 4.846 4.987 -0.141 RESID 59 (S): C 173.699 173.699 173.198 0.501 RESID 59 (S): CA 57.401 57.401 58.075 -0.673 RESID 59 (S): CB 64.502 64.502 65.131 -0.629 RESID 59 (S): H 8.489 8.489 8.132 0.357 RESID 60 (I): N 125.858 125.858 126.046 -0.188 RESID 60 (I): HA 4.651 4.651 4.582 0.069 RESID 60 (I): CA 57.694 57.694 58.230 -0.536 RESID 60 (I): CB 40.500 40.500 40.158 0.342 RESID 60 (I): H 8.222 8.222 9.301 -1.079 RESID 61 (P): HA 4.530 4.530 4.464 0.066 RESID 61 (P): C 177.512 177.512 176.556 0.956 RESID 61 (P): CA 63.561 63.561 62.648 0.913 RESID 61 (P): CB 32.770 32.770 32.365 0.404 RESID 62 (D): N 123.459 123.459 123.481 -0.022 RESID 62 (D): HA 4.449 4.449 4.178 0.271 RESID 62 (D): C 177.284 177.284 178.237 -0.953 RESID 62 (D): CA 57.112 57.112 57.657 -0.545 RESID 62 (D): CB 40.740 40.740 40.668 0.072 RESID 62 (D): H 8.831 8.831 8.719 0.112 RESID 63 (D): N 116.794 116.794 119.008 -2.214 RESID 63 (D): HA 4.529 4.529 4.401 0.128 RESID 63 (D): C 177.294 177.294 178.293 -0.999 RESID 63 (D): CA 54.956 54.956 56.760 -1.804 RESID 63 (D): CB 39.687 39.687 40.679 -0.992 RESID 63 (D): H 8.617 8.617 8.640 -0.023 RESID 64 (V): N 119.209 119.209 119.919 -0.710 RESID 64 (V): HA 3.812 3.812 3.807 0.005 RESID 64 (V): C 177.556 177.556 177.797 -0.241 RESID 64 (V): CA 65.179 65.179 65.022 0.157 RESID 64 (V): CB 32.413 32.413 31.523 0.890 RESID 64 (V): H 7.407 7.407 7.677 -0.270 RESID 65 (A): N 122.418 122.418 123.435 -1.017 RESID 65 (A): HA 3.987 3.987 4.111 -0.124 RESID 65 (A): C 177.994 177.994 178.536 -0.542 RESID 65 (A): CA 54.842 54.842 54.626 0.216 RESID 65 (A): CB 18.522 18.522 18.413 0.109 RESID 65 (A): H 8.246 8.246 7.526 0.720 RESID 66 (G): N 100.378 100.378 103.535 -3.157 RESID 66 (G): C 174.387 174.387 175.210 -0.823 RESID 66 (G): CA 46.015 46.015 44.538 1.478 RESID 66 (G): H 8.021 8.021 7.610 0.411 RESID 67 (R): N 116.838 116.838 119.596 -2.758 RESID 67 (R): HA 4.623 4.623 4.554 0.069 RESID 67 (R): C 176.509 176.509 176.356 0.153 RESID 67 (R): CA 55.883 55.883 54.952 0.931 RESID 67 (R): CB 31.911 31.911 30.416 1.495 RESID 67 (R): H 7.483 7.483 7.647 -0.164 RESID 68 (V): N 114.649 114.649 115.578 -0.929 RESID 68 (V): HA 4.468 4.468 4.198 0.270 RESID 68 (V): C 175.192 175.192 175.022 0.170 RESID 68 (V): CA 61.819 61.819 60.665 1.154 RESID 68 (V): CB 33.624 33.624 33.167 0.457 RESID 68 (V): H 7.284 7.284 7.198 0.086 RESID 69 (D): N 120.972 120.972 120.531 0.441 RESID 69 (D): HA 5.264 5.264 5.005 0.259 RESID 69 (D): C 176.970 176.970 175.762 1.208 RESID 69 (D): CA 55.811 55.811 55.333 0.478 RESID 69 (D): CB 44.441 44.441 43.912 0.529 RESID 69 (D): H 9.167 9.167 9.457 -0.290 RESID 70 (T): N 108.311 108.311 111.378 -3.067 RESID 70 (T): HA 4.939 4.939 5.182 -0.243 RESID 70 (T): CA 57.823 57.823 58.576 -0.753 RESID 70 (T): CB 71.412 71.412 70.569 0.843 RESID 70 (T): H 7.477 7.477 8.802 -1.325 RESID 71 (P): HA 4.235 4.235 4.338 -0.103 RESID 71 (P): C 177.422 177.422 177.796 -0.374 RESID 71 (P): CA 66.002 66.002 65.487 0.515 RESID 71 (P): CB 32.686 32.686 31.658 1.028 RESID 72 (R): N 117.972 117.972 116.708 1.264 RESID 72 (R): HA 3.609 3.609 3.949 -0.340 RESID 72 (R): C 177.616 177.616 178.252 -0.636 RESID 72 (R): CA 60.243 60.243 59.360 0.883 RESID 72 (R): CB 30.524 30.524 29.087 1.437 RESID 72 (R): H 9.016 9.016 7.756 1.260 RESID 73 (E): N 116.790 116.790 120.653 -3.863 RESID 73 (E): HA 4.242 4.242 4.099 0.143 RESID 73 (E): C 180.200 180.200 178.981 1.219 RESID 73 (E): CA 59.226 59.226 58.937 0.289 RESID 73 (E): CB 30.069 30.069 29.442 0.628 RESID 73 (E): H 7.838 7.838 7.850 -0.012 RESID 74 (L): N 120.656 120.656 121.591 -0.935 RESID 74 (L): HA 4.313 4.313 4.110 0.203 RESID 74 (L): C 177.023 177.023 178.497 -1.474 RESID 74 (L): CA 58.179 58.179 57.622 0.557 RESID 74 (L): CB 42.292 42.292 41.610 0.682 RESID 74 (L): H 7.703 7.703 7.475 0.228 RESID 75 (L): N 121.434 121.434 119.833 1.601 RESID 75 (L): HA 3.894 3.894 3.992 -0.098 RESID 75 (L): C 178.169 178.169 178.044 0.125 RESID 75 (L): CA 58.562 58.562 58.541 0.021 RESID 75 (L): CB 42.408 42.408 41.582 0.826 RESID 75 (L): H 8.743 8.743 8.660 0.083 RESID 76 (D): N 117.849 117.849 118.700 -0.851 RESID 76 (D): HA 4.488 4.488 4.628 -0.140 RESID 76 (D): C 180.127 180.127 178.539 1.588 RESID 76 (D): CA 57.487 57.487 56.862 0.625 RESID 76 (D): CB 40.085 40.085 40.832 -0.747 RESID 76 (D): H 8.711 8.711 7.879 0.832 RESID 77 (L): N 123.252 123.252 121.068 2.184 RESID 77 (L): HA 4.303 4.303 3.959 0.344 RESID 77 (L): C 180.621 180.621 179.015 1.606 RESID 77 (L): CA 58.439 58.439 58.111 0.328 RESID 77 (L): CB 42.905 42.905 41.780 1.125 RESID 77 (L): H 8.009 8.009 8.078 -0.069 RESID 78 (I): N 120.216 120.216 119.629 0.587 RESID 78 (I): HA 3.750 3.750 3.587 0.163 RESID 78 (I): C 177.713 177.713 178.152 -0.439 RESID 78 (I): CA 64.757 64.757 64.191 0.566 RESID 78 (I): CB 37.402 37.402 36.519 0.883 RESID 78 (I): H 8.294 8.294 8.029 0.265 RESID 79 (N): N 118.191 118.191 118.577 -0.386 RESID 79 (N): HA 4.912 4.912 4.340 0.572 RESID 79 (N): C 179.524 179.524 178.074 1.450 RESID 79 (N): CA 55.473 55.473 56.275 -0.802 RESID 79 (N): CB 37.331 37.331 38.193 -0.862 RESID 79 (N): H 8.887 8.887 8.446 0.441 RESID 80 (G): N 110.387 110.387 108.117 2.270 RESID 80 (G): C 175.783 175.783 175.426 0.357 RESID 80 (G): CA 47.166 47.166 46.752 0.414 RESID 80 (G): H 8.436 8.436 8.354 0.082 RESID 81 (A): N 124.420 124.420 125.711 -1.291 RESID 81 (A): HA 4.460 4.460 4.282 0.178 RESID 81 (A): C 179.892 179.892 179.513 0.379 RESID 81 (A): CA 54.389 54.389 54.523 -0.134 RESID 81 (A): CB 18.824 18.824 18.553 0.271 RESID 81 (A): H 7.606 7.606 8.146 -0.540 RESID 82 (L): N 120.239 120.239 120.114 0.125 RESID 82 (L): HA 4.214 4.214 4.066 0.148 RESID 82 (L): C 178.884 178.884 178.068 0.816 RESID 82 (L): CA 57.098 57.098 57.705 -0.607 RESID 82 (L): CB 42.739 42.739 41.712 1.027 RESID 82 (L): H 8.285 8.285 8.282 0.003 RESID 83 (A): N 121.614 121.614 119.755 1.859 RESID 83 (A): HA 4.299 4.299 4.184 0.115 RESID 83 (A): C 178.788 178.788 179.106 -0.318 RESID 83 (A): CA 54.049 54.049 54.113 -0.064 RESID 83 (A): CB 18.944 18.944 18.419 0.525 RESID 83 (A): H 7.973 7.973 7.678 0.295 RESID 84 (E): N 117.412 117.412 119.020 -1.608 RESID 84 (E): HA 4.385 4.385 4.212 0.173 RESID 84 (E): C 176.406 176.406 178.206 -1.800 RESID 84 (E): CA 56.872 56.872 57.518 -0.646 RESID 84 (E): CB 29.773 29.773 30.048 -0.275 RESID 84 (E): H 7.753 7.753 7.872 -0.119 RESID 85 (A): N 124.256 124.256 122.142 2.114 RESID 85 (A): HA 4.471 4.471 4.257 0.214 RESID 85 (A): C 176.625 176.625 177.335 -0.710 RESID 85 (A): CA 52.679 52.679 53.479 -0.800 RESID 85 (A): CB 19.702 19.702 19.527 0.175 RESID 85 (A): H 7.832 7.832 7.779 0.053 N HA C CA CB H RESID 3 (T): 1.660 0.062 -0.678 0.399 2.160 0.254 RESID 4 (L): -0.840 -0.073 1.426 0.939 -0.860 0.471 RESID 5 (L): -0.256 0.243 1.570 0.651 0.848 1.227 RESID 6 (T): -1.467 0.149 0.614 0.148 2.069 1.100 RESID 7 (T): -0.531 -0.221 0.217 0.719 0.269 0.354 RESID 8 (D): 0.857 0.224 0.283 -0.198 1.463 -0.505 RESID 9 (D): 0.616 -0.043 1.288 1.510 0.078 0.401 RESID 10 (L): -0.649 0.188 -0.575 -0.267 0.209 0.099 RESID 11 (R): 1.264 -0.345 -0.353 0.637 0.717 0.370 RESID 12 (R): -3.041 0.062 -0.115 -0.055 0.685 0.479 RESID 13 (A): -1.728 0.282 0.433 -0.155 0.119 -0.004 RESID 14 (L): -1.668 0.163 0.183 -0.328 -0.034 -0.012 RESID 15 (V): 0.246 0.339 0.283 -0.564 0.587 -0.137 RESID 16 (E): -0.094 0.222 -0.547 -0.164 0.653 -0.053 RESID 17 (S): -0.715 0.268 -0.195 -0.414 1.482 -0.130 RESID 18 (A): 1.674 0.581 0.647 0.834 1.066 0.203 RESID 19 (G): -0.772 ----- -0.109 -0.652 ----- 0.562 RESID 20 (E): -2.228 -0.162 0.609 1.052 0.486 -0.196 RESID 21 (T): -1.194 0.094 0.981 0.766 0.048 0.739 RESID 22 (D): 1.639 0.161 1.624 0.039 0.073 0.045 RESID 23 (G): -2.884 ----- 0.823 1.426 ----- 0.425 RESID 24 (T): -1.449 0.048 -0.295 1.506 -0.587 0.462 RESID 25 (D): 3.136 0.224 -0.061 -0.489 0.833 -0.039 RESID 26 (L): -1.932 0.050 -0.046 -0.010 -0.401 0.606 RESID 27 (S): -1.788 -0.349 1.081 2.039 2.180 0.082 RESID 28 (G): -0.084 ----- 2.366 0.213 ----- 0.873 RESID 29 (D): 2.159 0.167 0.409 0.986 -0.312 0.168 RESID 30 (F): 0.263 0.333 -0.198 0.589 2.305 0.199 RESID 31 (L): -3.806 -0.458 0.301 0.821 0.552 0.001 RESID 32 (D): -3.012 0.516 -0.123 0.152 0.879 0.081 RESID 33 (L): 0.318 -0.023 -0.818 -0.500 -1.238 -0.124 RESID 34 (R): -3.604 0.063 1.785 0.517 -1.113 0.613 RESID 35 (F): 2.167 0.294 1.188 0.598 -0.663 -0.042 RESID 36 (E): -0.182 0.291 0.548 -0.356 0.426 0.767 RESID 37 (D): 0.212 0.271 -0.223 0.372 0.193 -0.033 RESID 38 (I): 0.652 0.442 -0.835 0.084 0.988 0.068 RESID 39 (G): -0.928 ----- 0.018 0.785 ----- -0.035 RESID 40 (Y): 1.822 0.021 -1.199 0.015 1.034 0.088 RESID 41 (D): 2.666 -0.106 -1.300 -1.205 -1.069 -0.211 RESID 42 (S): -1.782 0.080 -0.661 -0.376 3.308 ----- RESID 43 (L): 2.228 0.251 0.269 0.969 0.098 -0.529 RESID 44 (A): 3.581 0.077 2.174 0.450 0.353 0.013 RESID 45 (L): 1.517 -0.459 0.593 1.991 0.384 0.944 RESID 46 (M): -0.138 0.360 1.995 -1.295 0.187 0.147 RESID 47 (E): 1.417 0.285 0.147 -0.018 -0.463 -0.232 RESID 48 (T): 1.933 -0.051 -0.196 1.387 -0.961 0.330 RESID 49 (A): 0.973 -0.170 -0.780 1.157 -0.619 0.574 RESID 50 (A): -1.666 -0.090 1.972 0.804 -0.171 -0.304 RESID 51 (R): 1.899 0.065 1.603 1.376 0.491 -0.022 RESID 52 (L): 1.207 -0.055 0.621 0.875 0.593 0.936 RESID 53 (E): -0.539 0.174 0.129 0.103 -0.285 0.310 RESID 54 (S): 0.001 0.123 1.008 0.032 0.171 -0.233 RESID 55 (R): 1.514 -0.027 0.473 0.930 0.198 0.326 RESID 56 (Y): -2.002 0.016 0.207 0.370 -0.466 0.222 RESID 57 (G): 0.247 ----- 1.129 2.534 ----- -0.373 RESID 58 (V): -2.161 0.008 -0.086 0.066 0.584 -0.161 RESID 59 (S): 2.478 -0.141 0.501 -0.673 -0.629 0.357 RESID 60 (I): -0.188 0.069 ----- -0.536 0.342 -1.079 RESID 61 (P): ----- 0.066 0.956 0.913 0.404 ----- RESID 62 (D): -0.022 0.271 -0.953 -0.545 0.072 0.112 RESID 63 (D): -2.214 0.128 -0.999 -1.804 -0.992 -0.023 RESID 64 (V): -0.710 0.005 -0.241 0.157 0.890 -0.270 RESID 65 (A): -1.017 -0.124 -0.542 0.216 0.109 0.720 RESID 66 (G): -3.157 ----- -0.823 1.478 ----- 0.411 RESID 67 (R): -2.758 0.069 0.153 0.931 1.495 -0.164 RESID 68 (V): -0.929 0.270 0.170 1.154 0.457 0.086 RESID 69 (D): 0.441 0.259 1.208 0.478 0.529 -0.290 RESID 70 (T): -3.067 -0.243 ----- -0.753 0.843 -1.325 RESID 71 (P): ----- -0.103 -0.374 0.515 1.028 ----- RESID 72 (R): 1.264 -0.340 -0.636 0.883 1.437 1.260 RESID 73 (E): -3.863 0.143 1.219 0.289 0.628 -0.012 RESID 74 (L): -0.935 0.203 -1.474 0.557 0.682 0.228 RESID 75 (L): 1.601 -0.098 0.125 0.021 0.826 0.083 RESID 76 (D): -0.851 -0.140 1.588 0.625 -0.747 0.832 RESID 77 (L): 2.184 0.344 1.606 0.328 1.125 -0.069 RESID 78 (I): 0.587 0.163 -0.439 0.566 0.883 0.265 RESID 79 (N): -0.386 0.572 1.450 -0.802 -0.862 0.441 RESID 80 (G): 2.270 ----- 0.357 0.414 ----- 0.082 RESID 81 (A): -1.291 0.178 0.379 -0.134 0.271 -0.540 RESID 82 (L): 0.125 0.148 0.816 -0.607 1.027 0.003 RESID 83 (A): 1.859 0.115 -0.318 -0.064 0.525 0.295 RESID 84 (E): -1.608 0.173 -1.800 -0.646 -0.275 -0.119 RESID 85 (A): 2.114 0.214 -0.710 -0.800 0.175 0.053 DATA CS_STAT_INFO N RMS: 1.775 ppm Count: 81 Average Difference: 0.165 +/- 1.779 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 91 Average Difference: -0.114 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 82 Average Difference: -0.234 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 84 Average Difference: -0.310 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 77 Average Difference: -0.402 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 80 Average Difference: -0.156 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.484 -0.205 RESID 2 (A): C 173.785 173.785 176.623 -2.838 RESID 2 (A): CA 52.136 52.136 52.616 -0.480 RESID 2 (A): CB 20.083 20.083 19.385 0.698 RESID 3 (T): N 117.799 117.799 112.607 5.192 RESID 3 (T): HA 4.398 4.398 4.100 0.298 RESID 3 (T): C 172.979 172.979 172.808 0.171 RESID 3 (T): CA 62.907 62.907 62.296 0.611 RESID 3 (T): CB 70.082 70.082 68.558 1.524 RESID 3 (T): H 8.703 8.703 7.936 0.767 RESID 4 (L): N 124.656 124.656 121.591 3.065 RESID 4 (L): HA 4.373 4.373 4.415 -0.042 RESID 4 (L): C 177.215 177.215 175.789 1.426 RESID 4 (L): CA 54.852 54.852 53.395 1.457 RESID 4 (L): CB 42.864 42.864 43.130 -0.266 RESID 4 (L): H 8.155 8.155 7.776 0.379 RESID 5 (L): N 124.772 124.772 126.760 -1.988 RESID 5 (L): HA 4.530 4.530 4.306 0.224 RESID 5 (L): C 177.915 177.915 177.101 0.814 RESID 5 (L): CA 55.564 55.564 55.293 0.271 RESID 5 (L): CB 42.806 42.806 40.730 2.076 RESID 5 (L): H 9.421 9.421 8.407 1.014 RESID 6 (T): N 115.077 115.077 116.450 -1.373 RESID 6 (T): HA 4.745 4.745 4.662 0.083 RESID 6 (T): C 175.958 175.958 175.577 0.381 RESID 6 (T): CA 60.159 60.159 60.263 -0.104 RESID 6 (T): CB 72.442 72.442 70.423 2.019 RESID 6 (T): H 9.006 9.006 9.195 -0.189 RESID 7 (T): N 115.895 115.895 114.087 1.808 RESID 7 (T): HA 3.867 3.867 4.230 -0.363 RESID 7 (T): C 176.622 176.622 175.860 0.762 RESID 7 (T): CA 67.331 67.331 65.845 1.486 RESID 7 (T): CB 68.496 68.496 68.239 0.257 RESID 7 (T): H 8.864 8.864 8.511 0.353 RESID 8 (D): N 120.253 120.253 121.986 -1.733 RESID 8 (D): HA 4.629 4.629 4.587 0.042 RESID 8 (D): C 178.593 178.593 177.365 1.228 RESID 8 (D): CA 57.740 57.740 57.335 0.405 RESID 8 (D): CB 41.273 41.273 41.341 -0.068 RESID 8 (D): H 8.289 8.289 7.641 0.648 RESID 9 (D): N 120.653 120.653 120.839 -0.186 RESID 9 (D): HA 4.560 4.560 4.419 0.141 RESID 9 (D): C 179.465 179.465 178.676 0.789 RESID 9 (D): CA 57.608 57.608 57.728 -0.120 RESID 9 (D): CB 41.559 41.559 40.848 0.711 RESID 9 (D): H 7.916 7.916 7.598 0.318 RESID 10 (L): N 121.585 121.585 120.388 1.197 RESID 10 (L): HA 4.216 4.216 4.090 0.126 RESID 10 (L): C 177.517 177.517 178.038 -0.521 RESID 10 (L): CA 58.031 58.031 58.033 -0.002 RESID 10 (L): CB 42.146 42.146 42.115 0.031 RESID 10 (L): H 8.086 8.086 8.016 0.070 RESID 11 (R): N 120.099 120.099 118.953 1.146 RESID 11 (R): HA 3.514 3.514 3.344 0.170 RESID 11 (R): C 177.769 177.769 178.290 -0.521 RESID 11 (R): CA 60.715 60.715 59.629 1.086 RESID 11 (R): CB 30.775 30.775 29.911 0.864 RESID 11 (R): H 8.852 8.852 7.772 1.080 RESID 12 (R): N 115.840 115.840 118.467 -2.627 RESID 12 (R): HA 4.032 4.032 3.956 0.076 RESID 12 (R): C 178.492 178.492 178.568 -0.076 RESID 12 (R): CA 59.592 59.592 59.171 0.421 RESID 12 (R): CB 30.583 30.583 29.941 0.642 RESID 12 (R): H 7.996 7.996 7.536 0.460 RESID 13 (A): N 120.184 120.184 123.004 -2.820 RESID 13 (A): HA 4.401 4.401 4.211 0.190 RESID 13 (A): C 180.114 180.114 179.900 0.214 RESID 13 (A): CA 54.938 54.938 54.826 0.112 RESID 13 (A): CB 18.756 18.756 18.716 0.040 RESID 13 (A): H 7.705 7.705 7.786 -0.081 RESID 14 (L): N 119.427 119.427 119.340 0.087 RESID 14 (L): HA 4.424 4.424 4.262 0.162 RESID 14 (L): C 179.766 179.766 178.659 1.107 RESID 14 (L): CA 57.568 57.568 57.075 0.493 RESID 14 (L): CB 42.039 42.039 41.955 0.085 RESID 14 (L): H 8.424 8.424 8.456 -0.032 RESID 15 (V): N 121.004 121.004 121.222 -0.218 RESID 15 (V): HA 3.920 3.920 3.570 0.350 RESID 15 (V): C 179.014 179.014 177.616 1.398 RESID 15 (V): CA 66.259 66.259 67.442 -1.183 RESID 15 (V): CB 32.137 32.137 31.632 0.505 RESID 15 (V): H 8.519 8.519 7.650 0.869 RESID 16 (E): N 119.984 119.984 119.494 0.490 RESID 16 (E): HA 4.206 4.206 3.964 0.242 RESID 16 (E): C 178.547 178.547 179.129 -0.582 RESID 16 (E): CA 59.042 59.042 59.325 -0.284 RESID 16 (E): CB 29.692 29.692 29.472 0.220 RESID 16 (E): H 8.218 8.218 8.253 -0.035 RESID 17 (S): N 113.928 113.928 113.986 -0.058 RESID 17 (S): HA 4.577 4.577 4.394 0.183 RESID 17 (S): C 174.273 174.273 174.177 0.096 RESID 17 (S): CA 59.940 59.940 60.324 -0.384 RESID 17 (S): CB 64.378 64.378 63.360 1.018 RESID 17 (S): H 7.798 7.798 8.152 -0.354 RESID 18 (A): N 123.357 123.357 122.536 0.821 RESID 18 (A): HA 4.347 4.347 3.998 0.349 RESID 18 (A): C 178.292 178.292 178.777 -0.485 RESID 18 (A): CA 52.991 52.991 53.547 -0.556 RESID 18 (A): CB 19.965 19.965 19.133 0.832 RESID 18 (A): H 7.813 7.813 7.466 0.347 RESID 19 (G): N 107.711 107.711 108.434 -0.723 RESID 19 (G): C 174.440 174.440 175.070 -0.630 RESID 19 (G): CA 45.650 45.650 46.842 -1.192 RESID 19 (G): H 8.256 8.256 8.083 0.173 RESID 20 (E): N 120.763 120.763 121.523 -0.760 RESID 20 (E): HA 4.477 4.477 4.520 -0.043 RESID 20 (E): C 176.905 176.905 176.591 0.314 RESID 20 (E): CA 56.896 56.896 55.580 1.316 RESID 20 (E): CB 30.160 30.160 29.812 0.348 RESID 20 (E): H 8.508 8.508 8.192 0.316 RESID 21 (T): N 114.316 114.316 115.341 -1.025 RESID 21 (T): HA 4.529 4.529 4.391 0.138 RESID 21 (T): C 174.564 174.564 173.499 1.065 RESID 21 (T): CA 61.942 61.942 60.364 1.579 RESID 21 (T): CB 70.323 70.323 70.584 -0.261 RESID 21 (T): H 8.258 8.258 7.350 0.908 RESID 22 (D): N 122.479 122.479 121.383 1.096 RESID 22 (D): HA 4.728 4.728 4.614 0.114 RESID 22 (D): C 176.913 176.913 176.927 -0.014 RESID 22 (D): CA 54.806 54.806 54.418 0.388 RESID 22 (D): CB 41.144 41.144 41.422 -0.278 RESID 22 (D): H 8.506 8.506 8.569 -0.063 RESID 23 (G): N 109.608 109.608 113.653 -4.045 RESID 23 (G): C 174.806 174.806 174.368 0.438 RESID 23 (G): CA 45.969 45.969 44.853 1.116 RESID 23 (G): H 8.503 8.503 8.711 -0.208 RESID 24 (T): N 116.205 116.205 115.800 0.405 RESID 24 (T): HA 4.333 4.333 4.288 0.045 RESID 24 (T): C 174.247 174.247 173.613 0.634 RESID 24 (T): CA 63.240 63.240 61.556 1.684 RESID 24 (T): CB 70.056 70.056 69.824 0.232 RESID 24 (T): H 8.152 8.152 7.676 0.476 RESID 25 (D): N 124.096 124.096 120.324 3.772 RESID 25 (D): HA 4.718 4.718 4.725 -0.007 RESID 25 (D): C 176.223 176.223 175.415 0.808 RESID 25 (D): CA 54.536 54.536 54.072 0.465 RESID 25 (D): CB 41.163 41.163 41.499 -0.336 RESID 25 (D): H 8.620 8.620 8.634 -0.014 RESID 26 (L): N 123.934 123.934 125.388 -1.454 RESID 26 (L): HA 4.365 4.365 4.649 -0.284 RESID 26 (L): C 176.356 176.356 176.592 -0.236 RESID 26 (L): CA 54.374 54.374 54.134 0.240 RESID 26 (L): CB 41.235 41.235 41.192 0.043 RESID 26 (L): H 8.482 8.482 8.548 -0.066 RESID 27 (S): N 115.330 115.330 115.733 -0.403 RESID 27 (S): HA 4.300 4.300 4.507 -0.207 RESID 27 (S): C 175.077 175.077 175.226 -0.149 RESID 27 (S): CA 59.917 59.917 59.557 0.360 RESID 27 (S): CB 64.229 64.229 63.616 0.613 RESID 27 (S): H 8.214 8.214 8.203 0.011 RESID 28 (G): N 111.630 111.630 109.932 1.698 RESID 28 (G): C 174.303 174.303 173.387 0.916 RESID 28 (G): CA 45.500 45.500 44.731 0.769 RESID 28 (G): H 8.592 8.592 7.803 0.789 RESID 29 (D): N 123.552 123.552 120.213 3.339 RESID 29 (D): HA 4.851 4.851 4.348 0.503 RESID 29 (D): C 176.494 176.494 174.758 1.736 RESID 29 (D): CA 54.312 54.312 54.783 -0.471 RESID 29 (D): CB 39.771 39.771 41.069 -1.298 RESID 29 (D): H 8.690 8.690 8.418 0.272 RESID 30 (F): N 122.578 122.578 118.798 3.780 RESID 30 (F): HA 4.764 4.764 4.717 0.047 RESID 30 (F): C 175.529 175.529 174.755 0.774 RESID 30 (F): CA 57.493 57.493 56.770 0.723 RESID 30 (F): CB 40.639 40.639 39.145 1.494 RESID 30 (F): H 8.076 8.076 7.815 0.261 RESID 31 (L): N 119.188 119.188 123.450 -4.262 RESID 31 (L): HA 3.302 3.302 3.698 -0.396 RESID 31 (L): C 176.503 176.503 176.505 -0.002 RESID 31 (L): CA 57.940 57.940 56.558 1.382 RESID 31 (L): CB 42.218 42.218 42.196 0.022 RESID 31 (L): H 7.535 7.535 8.549 -1.014 RESID 32 (D): N 112.101 112.101 115.971 -3.870 RESID 32 (D): HA 5.047 5.047 4.525 0.522 RESID 32 (D): C 176.064 176.064 175.131 0.933 RESID 32 (D): CA 53.755 53.755 54.242 -0.487 RESID 32 (D): CB 41.824 41.824 41.627 0.197 RESID 32 (D): H 8.087 8.087 7.700 0.387 RESID 33 (L): N 122.380 122.380 119.108 3.272 RESID 33 (L): HA 4.309 4.309 4.354 -0.044 RESID 33 (L): C 174.879 174.879 175.583 -0.704 RESID 33 (L): CA 54.566 54.566 54.784 -0.218 RESID 33 (L): CB 42.528 42.528 43.780 -1.252 RESID 33 (L): H 7.222 7.222 7.077 0.145 RESID 34 (R): N 116.439 116.439 120.967 -4.528 RESID 34 (R): HA 4.725 4.725 4.573 0.152 RESID 34 (R): C 179.778 179.778 178.107 1.671 RESID 34 (R): CA 55.536 55.536 54.029 1.507 RESID 34 (R): CB 30.173 30.173 30.728 -0.555 RESID 34 (R): H 8.487 8.487 8.239 0.248 RESID 35 (F): N 123.548 123.548 122.964 0.584 RESID 35 (F): HA 4.385 4.385 4.182 0.203 RESID 35 (F): C 178.776 178.776 177.778 0.998 RESID 35 (F): CA 63.121 63.121 62.519 0.602 RESID 35 (F): CB 37.967 37.967 38.636 -0.669 RESID 35 (F): H 8.455 8.455 8.870 -0.415 RESID 36 (E): N 117.380 117.380 116.606 0.774 RESID 36 (E): HA 4.358 4.358 4.131 0.227 RESID 36 (E): C 178.612 178.612 177.784 0.828 RESID 36 (E): CA 59.145 59.145 58.574 0.571 RESID 36 (E): CB 29.301 29.301 29.029 0.272 RESID 36 (E): H 9.560 9.560 8.762 0.798 RESID 37 (D): N 118.596 118.596 120.045 -1.449 RESID 37 (D): HA 4.810 4.810 4.587 0.223 RESID 37 (D): C 177.993 177.993 177.880 0.113 RESID 37 (D): CA 56.474 56.474 56.102 0.372 RESID 37 (D): CB 41.411 41.411 41.671 -0.260 RESID 37 (D): H 7.546 7.546 7.727 -0.181 RESID 38 (I): N 113.080 113.080 113.453 -0.373 RESID 38 (I): HA 4.663 4.663 4.409 0.254 RESID 38 (I): C 176.140 176.140 175.999 0.141 RESID 38 (I): CA 62.038 62.038 61.100 0.938 RESID 38 (I): CB 38.755 38.755 37.411 1.344 RESID 38 (I): H 7.725 7.725 7.706 0.019 RESID 39 (G): N 107.376 107.376 108.312 -0.936 RESID 39 (G): C 174.497 174.497 174.552 -0.055 RESID 39 (G): CA 46.580 46.580 45.939 0.641 RESID 39 (G): H 7.736 7.736 7.716 0.020 RESID 40 (Y): N 121.883 121.883 120.541 1.342 RESID 40 (Y): HA 4.583 4.583 4.512 0.071 RESID 40 (Y): C 174.479 174.479 174.785 -0.306 RESID 40 (Y): CA 58.153 58.153 59.468 -1.315 RESID 40 (Y): CB 40.535 40.535 38.367 2.168 RESID 40 (Y): H 8.059 8.059 8.605 -0.546 RESID 41 (D): N 124.021 124.021 123.703 0.318 RESID 41 (D): HA 4.739 4.739 4.786 -0.047 RESID 41 (D): C 175.831 175.831 177.210 -1.379 RESID 41 (D): CA 52.669 52.669 52.493 0.176 RESID 41 (D): CB 42.015 42.015 43.614 -1.599 RESID 41 (D): H 7.992 7.992 8.219 -0.227 RESID 42 (S): N 114.198 114.198 116.252 -2.054 RESID 42 (S): HA 4.272 4.272 4.258 0.014 RESID 42 (S): C 176.102 176.102 176.781 -0.679 RESID 42 (S): CA 60.657 60.657 61.625 -0.968 RESID 42 (S): CB 66.110 66.110 63.086 3.024 RESID 43 (L): N 124.254 124.254 120.697 3.557 RESID 43 (L): HA 4.269 4.269 4.055 0.214 RESID 43 (L): C 179.140 179.140 178.289 0.851 RESID 43 (L): CA 58.567 58.567 57.251 1.316 RESID 43 (L): CB 41.178 41.178 41.451 -0.273 RESID 43 (L): H 7.792 7.792 8.262 -0.470 RESID 44 (A): N 123.473 123.473 121.447 2.026 RESID 44 (A): HA 4.318 4.318 4.059 0.259 RESID 44 (A): C 181.903 181.903 179.956 1.947 RESID 44 (A): CA 55.068 55.068 55.086 -0.018 RESID 44 (A): CB 18.556 18.556 18.062 0.494 RESID 44 (A): H 8.140 8.140 8.388 -0.248 RESID 45 (L): N 121.524 121.524 120.524 1.000 RESID 45 (L): HA 3.898 3.898 4.120 -0.222 RESID 45 (L): C 179.040 179.040 178.606 0.434 RESID 45 (L): CA 58.475 58.475 57.783 0.692 RESID 45 (L): CB 41.780 41.780 41.060 0.720 RESID 45 (L): H 8.442 8.442 7.599 0.843 RESID 46 (M): N 119.769 119.769 118.274 1.495 RESID 46 (M): HA 4.265 4.265 3.994 0.271 RESID 46 (M): C 180.609 180.609 178.865 1.744 RESID 46 (M): CA 58.853 58.853 59.840 -0.987 RESID 46 (M): CB 32.119 32.119 32.029 0.090 RESID 46 (M): H 8.234 8.234 7.824 0.410 RESID 47 (E): N 121.097 121.097 119.868 1.229 RESID 47 (E): HA 4.228 4.228 4.072 0.156 RESID 47 (E): C 179.333 179.333 179.303 0.030 RESID 47 (E): CA 59.644 59.644 59.883 -0.238 RESID 47 (E): CB 28.977 28.977 29.189 -0.212 RESID 47 (E): H 8.517 8.517 8.734 -0.217 RESID 48 (T): N 118.834 118.834 116.509 2.325 RESID 48 (T): HA 3.961 3.961 4.044 -0.083 RESID 48 (T): C 176.348 176.348 176.633 -0.285 RESID 48 (T): CA 67.842 67.842 66.418 1.424 RESID 48 (T): CB 68.056 68.056 68.730 -0.674 RESID 48 (T): H 8.325 8.325 8.054 0.271 RESID 49 (A): N 123.924 123.924 123.167 0.757 RESID 49 (A): HA 3.926 3.926 4.025 -0.099 RESID 49 (A): C 178.608 178.608 179.420 -0.812 RESID 49 (A): CA 56.247 56.247 55.127 1.120 RESID 49 (A): CB 17.569 17.569 18.146 -0.577 RESID 49 (A): H 8.747 8.747 8.323 0.424 RESID 50 (A): N 119.691 119.691 121.269 -1.578 RESID 50 (A): HA 4.269 4.269 4.366 -0.097 RESID 50 (A): C 181.310 181.310 179.410 1.900 RESID 50 (A): CA 55.422 55.422 54.667 0.755 RESID 50 (A): CB 18.171 18.171 18.271 -0.100 RESID 50 (A): H 8.245 8.245 8.452 -0.207 RESID 51 (R): N 119.913 119.913 118.609 1.304 RESID 51 (R): HA 4.247 4.247 4.191 0.056 RESID 51 (R): C 179.808 179.808 178.444 1.364 RESID 51 (R): CA 59.673 59.673 58.677 0.996 RESID 51 (R): CB 30.539 30.539 29.915 0.624 RESID 51 (R): H 8.129 8.129 7.926 0.203 RESID 52 (L): N 120.624 120.624 119.557 1.067 RESID 52 (L): HA 4.319 4.319 4.356 -0.037 RESID 52 (L): C 179.192 179.192 178.682 0.510 RESID 52 (L): CA 58.253 58.253 57.352 0.901 RESID 52 (L): CB 42.812 42.812 42.014 0.798 RESID 52 (L): H 8.423 8.423 7.699 0.724 RESID 53 (E): N 119.779 119.779 120.418 -0.639 RESID 53 (E): HA 4.108 4.108 3.936 0.172 RESID 53 (E): C 179.388 179.388 179.491 -0.103 RESID 53 (E): CA 60.211 60.211 60.055 0.156 RESID 53 (E): CB 29.143 29.143 29.515 -0.372 RESID 53 (E): H 8.974 8.974 8.835 0.139 RESID 54 (S): N 113.169 113.169 113.543 -0.374 RESID 54 (S): HA 4.384 4.384 4.201 0.183 RESID 54 (S): C 176.953 176.953 175.614 1.339 RESID 54 (S): CA 61.279 61.279 61.675 -0.396 RESID 54 (S): CB 63.402 63.402 63.102 0.300 RESID 54 (S): H 8.037 8.037 8.193 -0.156 RESID 55 (R): N 120.851 120.851 121.054 -0.203 RESID 55 (R): HA 4.100 4.100 4.081 0.019 RESID 55 (R): C 177.905 177.905 177.764 0.141 RESID 55 (R): CA 58.949 58.949 58.130 0.819 RESID 55 (R): CB 30.896 30.896 30.692 0.204 RESID 55 (R): H 8.099 8.099 7.574 0.525 RESID 56 (Y): N 113.669 113.669 115.770 -2.101 RESID 56 (Y): HA 4.687 4.687 4.562 0.125 RESID 56 (Y): C 176.069 176.069 176.428 -0.359 RESID 56 (Y): CA 59.055 59.055 58.607 0.448 RESID 56 (Y): CB 39.465 39.465 39.663 -0.198 RESID 56 (Y): H 8.158 8.158 7.902 0.256 RESID 57 (G): N 109.856 109.856 108.469 1.387 RESID 57 (G): C 174.642 174.642 173.953 0.689 RESID 57 (G): CA 47.476 47.476 45.040 2.436 RESID 57 (G): H 7.982 7.982 8.046 -0.064 RESID 58 (V): N 112.572 112.572 113.303 -0.731 RESID 58 (V): HA 4.676 4.676 4.590 0.086 RESID 58 (V): C 174.069 174.069 173.372 0.697 RESID 58 (V): CA 59.313 59.313 59.215 0.098 RESID 58 (V): CB 34.744 34.744 34.798 -0.054 RESID 58 (V): H 7.497 7.497 7.532 -0.035 RESID 59 (S): N 117.179 117.179 114.605 2.574 RESID 59 (S): HA 4.846 4.846 4.975 -0.129 RESID 59 (S): C 173.699 173.699 173.175 0.524 RESID 59 (S): CA 57.401 57.401 57.971 -0.570 RESID 59 (S): CB 64.502 64.502 64.858 -0.355 RESID 59 (S): H 8.489 8.489 8.054 0.435 RESID 60 (I): N 125.858 125.858 126.306 -0.448 RESID 60 (I): HA 4.651 4.651 4.430 0.221 RESID 60 (I): CA 57.694 57.694 58.403 -0.709 RESID 60 (I): CB 40.500 40.500 38.675 1.825 RESID 60 (I): H 8.222 8.222 9.294 -1.072 RESID 61 (P): HA 4.530 4.530 4.479 0.051 RESID 61 (P): C 177.512 177.512 177.566 -0.054 RESID 61 (P): CA 63.561 63.561 62.442 1.119 RESID 61 (P): CB 32.770 32.770 32.546 0.224 RESID 62 (D): N 123.459 123.459 122.135 1.324 RESID 62 (D): HA 4.449 4.449 4.203 0.246 RESID 62 (D): C 177.284 177.284 178.273 -0.989 RESID 62 (D): CA 57.112 57.112 58.641 -1.528 RESID 62 (D): CB 40.740 40.740 40.446 0.294 RESID 62 (D): H 8.831 8.831 8.764 0.067 RESID 63 (D): N 116.794 116.794 117.358 -0.564 RESID 63 (D): HA 4.529 4.529 4.442 0.087 RESID 63 (D): C 177.294 177.294 177.476 -0.182 RESID 63 (D): CA 54.956 54.956 56.701 -1.745 RESID 63 (D): CB 39.687 39.687 40.313 -0.626 RESID 63 (D): H 8.617 8.617 8.570 0.047 RESID 64 (V): N 119.209 119.209 118.034 1.175 RESID 64 (V): HA 3.812 3.812 3.887 -0.075 RESID 64 (V): C 177.556 177.556 177.722 -0.166 RESID 64 (V): CA 65.179 65.179 64.606 0.573 RESID 64 (V): CB 32.413 32.413 32.146 0.267 RESID 64 (V): H 7.407 7.407 7.337 0.070 RESID 65 (A): N 122.418 122.418 123.234 -0.816 RESID 65 (A): HA 3.987 3.987 4.053 -0.066 RESID 65 (A): C 177.994 177.994 178.897 -0.903 RESID 65 (A): CA 54.842 54.842 54.437 0.405 RESID 65 (A): CB 18.522 18.522 18.473 0.049 RESID 65 (A): H 8.246 8.246 8.042 0.204 RESID 66 (G): N 100.378 100.378 103.868 -3.490 RESID 66 (G): C 174.387 174.387 174.158 0.229 RESID 66 (G): CA 46.015 46.015 44.869 1.146 RESID 66 (G): H 8.021 8.021 8.370 -0.349 RESID 67 (R): N 116.838 116.838 119.341 -2.503 RESID 67 (R): HA 4.623 4.623 4.534 0.089 RESID 67 (R): C 176.509 176.509 175.898 0.611 RESID 67 (R): CA 55.883 55.883 55.614 0.269 RESID 67 (R): CB 31.911 31.911 31.543 0.368 RESID 67 (R): H 7.483 7.483 7.620 -0.137 RESID 68 (V): N 114.649 114.649 117.342 -2.693 RESID 68 (V): HA 4.468 4.468 4.151 0.317 RESID 68 (V): C 175.192 175.192 175.155 0.037 RESID 68 (V): CA 61.819 61.819 61.516 0.303 RESID 68 (V): CB 33.624 33.624 33.274 0.350 RESID 68 (V): H 7.284 7.284 7.555 -0.271 RESID 69 (D): N 120.972 120.972 118.202 2.770 RESID 69 (D): HA 5.264 5.264 4.906 0.358 RESID 69 (D): C 176.970 176.970 175.441 1.529 RESID 69 (D): CA 55.811 55.811 55.657 0.154 RESID 69 (D): CB 44.441 44.441 42.796 1.645 RESID 69 (D): H 9.167 9.167 8.792 0.375 RESID 70 (T): N 108.311 108.311 111.175 -2.864 RESID 70 (T): HA 4.939 4.939 4.970 -0.031 RESID 70 (T): CA 57.823 57.823 58.745 -0.922 RESID 70 (T): CB 71.412 71.412 69.888 1.524 RESID 70 (T): H 7.477 7.477 7.689 -0.212 RESID 71 (P): HA 4.235 4.235 4.244 -0.009 RESID 71 (P): C 177.422 177.422 177.654 -0.232 RESID 71 (P): CA 66.002 66.002 65.343 0.659 RESID 71 (P): CB 32.686 32.686 31.548 1.138 RESID 72 (R): N 117.972 117.972 116.823 1.149 RESID 72 (R): HA 3.609 3.609 3.986 -0.377 RESID 72 (R): C 177.616 177.616 177.965 -0.349 RESID 72 (R): CA 60.243 60.243 59.443 0.800 RESID 72 (R): CB 30.524 30.524 29.139 1.385 RESID 72 (R): H 9.016 9.016 7.538 1.478 RESID 73 (E): N 116.790 116.790 120.711 -3.921 RESID 73 (E): HA 4.242 4.242 4.098 0.144 RESID 73 (E): C 180.200 180.200 178.920 1.280 RESID 73 (E): CA 59.226 59.226 58.769 0.457 RESID 73 (E): CB 30.069 30.069 28.941 1.128 RESID 73 (E): H 7.838 7.838 7.531 0.307 RESID 74 (L): N 120.656 120.656 121.347 -0.691 RESID 74 (L): HA 4.313 4.313 4.157 0.156 RESID 74 (L): C 177.023 177.023 178.636 -1.613 RESID 74 (L): CA 58.179 58.179 57.461 0.718 RESID 74 (L): CB 42.292 42.292 41.583 0.709 RESID 74 (L): H 7.703 7.703 7.517 0.186 RESID 75 (L): N 121.434 121.434 120.179 1.255 RESID 75 (L): HA 3.894 3.894 3.950 -0.056 RESID 75 (L): C 178.169 178.169 178.371 -0.202 RESID 75 (L): CA 58.562 58.562 58.238 0.324 RESID 75 (L): CB 42.408 42.408 41.590 0.818 RESID 75 (L): H 8.743 8.743 8.497 0.246 RESID 76 (D): N 117.849 117.849 119.195 -1.346 RESID 76 (D): HA 4.488 4.488 4.385 0.103 RESID 76 (D): C 180.127 180.127 178.431 1.696 RESID 76 (D): CA 57.487 57.487 57.398 0.089 RESID 76 (D): CB 40.085 40.085 40.852 -0.767 RESID 76 (D): H 8.711 8.711 8.076 0.635 RESID 77 (L): N 123.252 123.252 120.511 2.741 RESID 77 (L): HA 4.303 4.303 3.958 0.345 RESID 77 (L): C 180.621 180.621 179.183 1.438 RESID 77 (L): CA 58.439 58.439 58.026 0.413 RESID 77 (L): CB 42.905 42.905 41.812 1.093 RESID 77 (L): H 8.009 8.009 7.743 0.266 RESID 78 (I): N 120.216 120.216 119.527 0.689 RESID 78 (I): HA 3.750 3.750 3.598 0.152 RESID 78 (I): C 177.713 177.713 178.099 -0.386 RESID 78 (I): CA 64.757 64.757 63.607 1.150 RESID 78 (I): CB 37.402 37.402 36.353 1.049 RESID 78 (I): H 8.294 8.294 8.013 0.281 RESID 79 (N): N 118.191 118.191 118.983 -0.792 RESID 79 (N): HA 4.912 4.912 4.264 0.648 RESID 79 (N): C 179.524 179.524 178.086 1.438 RESID 79 (N): CA 55.473 55.473 56.364 -0.891 RESID 79 (N): CB 37.331 37.331 38.191 -0.860 RESID 79 (N): H 8.887 8.887 8.760 0.127 RESID 80 (G): N 110.387 110.387 106.559 3.828 RESID 80 (G): C 175.783 175.783 175.614 0.169 RESID 80 (G): CA 47.166 47.166 46.665 0.501 RESID 80 (G): H 8.436 8.436 8.327 0.109 RESID 81 (A): N 124.420 124.420 124.662 -0.242 RESID 81 (A): HA 4.460 4.460 4.308 0.152 RESID 81 (A): C 179.892 179.892 179.667 0.225 RESID 81 (A): CA 54.389 54.389 54.175 0.214 RESID 81 (A): CB 18.824 18.824 18.685 0.139 RESID 81 (A): H 7.606 7.606 7.929 -0.323 RESID 82 (L): N 120.239 120.239 119.720 0.519 RESID 82 (L): HA 4.214 4.214 4.130 0.084 RESID 82 (L): C 178.884 178.884 178.355 0.529 RESID 82 (L): CA 57.098 57.098 56.452 0.646 RESID 82 (L): CB 42.739 42.739 41.605 1.134 RESID 82 (L): H 8.285 8.285 8.631 -0.346 RESID 83 (A): N 121.614 121.614 121.521 0.093 RESID 83 (A): HA 4.299 4.299 4.113 0.186 RESID 83 (A): C 178.788 178.788 178.522 0.266 RESID 83 (A): CA 54.049 54.049 54.408 -0.359 RESID 83 (A): CB 18.944 18.944 18.424 0.520 RESID 83 (A): H 7.973 7.973 7.562 0.411 RESID 84 (E): N 117.412 117.412 116.916 0.496 RESID 84 (E): HA 4.385 4.385 4.364 0.021 RESID 84 (E): C 176.406 176.406 176.714 -0.308 RESID 84 (E): CA 56.872 56.872 56.802 0.070 RESID 84 (E): CB 29.773 29.773 30.207 -0.434 RESID 84 (E): H 7.753 7.753 7.758 -0.005 RESID 85 (A): N 124.256 124.256 120.572 3.684 RESID 85 (A): HA 4.471 4.471 4.517 -0.046 RESID 85 (A): C 176.625 176.625 176.989 -0.364 RESID 85 (A): CA 52.679 52.679 51.883 0.796 RESID 85 (A): CB 19.702 19.702 19.930 -0.228 RESID 85 (A): H 7.832 7.832 7.759 0.073 N HA C CA CB H RESID 3 (T): 5.192 0.298 0.171 0.611 1.524 0.767 RESID 4 (L): 3.065 -0.042 1.426 1.457 -0.266 0.379 RESID 5 (L): -1.988 0.224 0.814 0.271 2.076 1.014 RESID 6 (T): -1.373 0.083 0.381 -0.104 2.019 -0.189 RESID 7 (T): 1.808 -0.363 0.762 1.486 0.257 0.353 RESID 8 (D): -1.733 0.042 1.228 0.405 -0.068 0.648 RESID 9 (D): -0.186 0.141 0.789 -0.120 0.711 0.318 RESID 10 (L): 1.197 0.126 -0.521 -0.002 0.031 0.070 RESID 11 (R): 1.146 0.170 -0.521 1.086 0.864 1.080 RESID 12 (R): -2.627 0.076 -0.076 0.421 0.642 0.460 RESID 13 (A): -2.820 0.190 0.214 0.112 0.040 -0.081 RESID 14 (L): 0.087 0.162 1.107 0.493 0.085 -0.032 RESID 15 (V): -0.218 0.350 1.398 -1.183 0.505 0.869 RESID 16 (E): 0.490 0.242 -0.582 -0.284 0.220 -0.035 RESID 17 (S): -0.058 0.183 0.096 -0.384 1.018 -0.354 RESID 18 (A): 0.821 0.349 -0.485 -0.556 0.832 0.347 RESID 19 (G): -0.723 ----- -0.630 -1.192 ----- 0.173 RESID 20 (E): -0.760 -0.043 0.314 1.316 0.348 0.316 RESID 21 (T): -1.025 0.138 1.065 1.579 -0.261 0.908 RESID 22 (D): 1.096 0.114 -0.014 0.388 -0.278 -0.063 RESID 23 (G): -4.045 ----- 0.438 1.116 ----- -0.208 RESID 24 (T): 0.405 0.045 0.634 1.684 0.232 0.476 RESID 25 (D): 3.772 -0.007 0.808 0.465 -0.336 -0.014 RESID 26 (L): -1.454 -0.284 -0.236 0.240 0.043 -0.066 RESID 27 (S): -0.403 -0.207 -0.149 0.360 0.613 0.011 RESID 28 (G): 1.698 ----- 0.916 0.769 ----- 0.789 RESID 29 (D): 3.339 0.503 1.736 -0.471 -1.298 0.272 RESID 30 (F): 3.780 0.047 0.774 0.723 1.494 0.261 RESID 31 (L): -4.262 -0.396 -0.002 1.382 0.022 -1.014 RESID 32 (D): -3.870 0.522 0.933 -0.487 0.197 0.387 RESID 33 (L): 3.272 -0.044 -0.704 -0.218 -1.252 0.145 RESID 34 (R): -4.528 0.152 1.671 1.507 -0.555 0.248 RESID 35 (F): 0.584 0.203 0.998 0.602 -0.669 -0.415 RESID 36 (E): 0.774 0.227 0.828 0.571 0.272 0.798 RESID 37 (D): -1.449 0.223 0.113 0.372 -0.260 -0.181 RESID 38 (I): -0.373 0.254 0.141 0.938 1.344 0.019 RESID 39 (G): -0.936 ----- -0.055 0.641 ----- 0.020 RESID 40 (Y): 1.342 0.071 -0.306 -1.315 2.168 -0.546 RESID 41 (D): 0.318 -0.047 -1.379 0.176 -1.599 -0.227 RESID 42 (S): -2.054 0.014 -0.679 -0.968 3.024 ----- RESID 43 (L): 3.557 0.214 0.851 1.316 -0.273 -0.470 RESID 44 (A): 2.026 0.259 1.947 -0.018 0.494 -0.248 RESID 45 (L): 1.000 -0.222 0.434 0.692 0.720 0.843 RESID 46 (M): 1.495 0.271 1.744 -0.987 0.090 0.410 RESID 47 (E): 1.229 0.156 0.030 -0.238 -0.212 -0.217 RESID 48 (T): 2.325 -0.083 -0.285 1.424 -0.674 0.271 RESID 49 (A): 0.757 -0.099 -0.812 1.120 -0.577 0.424 RESID 50 (A): -1.578 -0.097 1.900 0.755 -0.100 -0.207 RESID 51 (R): 1.304 0.056 1.364 0.996 0.624 0.203 RESID 52 (L): 1.067 -0.037 0.510 0.901 0.798 0.724 RESID 53 (E): -0.639 0.172 -0.103 0.156 -0.372 0.139 RESID 54 (S): -0.374 0.183 1.339 -0.396 0.300 -0.156 RESID 55 (R): -0.203 0.019 0.141 0.819 0.204 0.525 RESID 56 (Y): -2.101 0.125 -0.359 0.448 -0.198 0.256 RESID 57 (G): 1.387 ----- 0.689 2.436 ----- -0.064 RESID 58 (V): -0.731 0.086 0.697 0.098 -0.054 -0.035 RESID 59 (S): 2.574 -0.129 0.524 -0.570 -0.355 0.435 RESID 60 (I): -0.448 0.221 ----- -0.709 1.825 -1.072 RESID 61 (P): ----- 0.051 -0.054 1.119 0.224 ----- RESID 62 (D): 1.324 0.246 -0.989 -1.528 0.294 0.067 RESID 63 (D): -0.564 0.087 -0.182 -1.745 -0.626 0.047 RESID 64 (V): 1.175 -0.075 -0.166 0.573 0.267 0.070 RESID 65 (A): -0.816 -0.066 -0.903 0.405 0.049 0.204 RESID 66 (G): -3.490 ----- 0.229 1.146 ----- -0.349 RESID 67 (R): -2.503 0.089 0.611 0.269 0.368 -0.137 RESID 68 (V): -2.693 0.317 0.037 0.303 0.350 -0.271 RESID 69 (D): 2.770 0.358 1.529 0.154 1.645 0.375 RESID 70 (T): -2.864 -0.031 ----- -0.922 1.524 -0.212 RESID 71 (P): ----- -0.009 -0.232 0.659 1.138 ----- RESID 72 (R): 1.149 -0.377 -0.349 0.800 1.385 1.478 RESID 73 (E): -3.921 0.144 1.280 0.457 1.128 0.307 RESID 74 (L): -0.691 0.156 -1.613 0.718 0.709 0.186 RESID 75 (L): 1.255 -0.056 -0.202 0.324 0.818 0.246 RESID 76 (D): -1.346 0.103 1.696 0.089 -0.767 0.635 RESID 77 (L): 2.741 0.345 1.438 0.413 1.093 0.266 RESID 78 (I): 0.689 0.152 -0.386 1.150 1.049 0.281 RESID 79 (N): -0.792 0.648 1.438 -0.891 -0.860 0.127 RESID 80 (G): 3.828 ----- 0.169 0.501 ----- 0.109 RESID 81 (A): -0.242 0.152 0.225 0.214 0.139 -0.323 RESID 82 (L): 0.519 0.084 0.529 0.646 1.134 -0.346 RESID 83 (A): 0.093 0.186 0.266 -0.359 0.520 0.411 RESID 84 (E): 0.496 0.021 -0.308 0.070 -0.434 -0.005 RESID 85 (A): 3.684 -0.046 -0.364 0.796 -0.228 0.073 DATA CS_STAT_INFO N RMS: 2.100 ppm Count: 81 Average Difference: -0.120 +/- 2.109 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 91 Average Difference: -0.118 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 82 Average Difference: -0.304 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 84 Average Difference: -0.322 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 77 Average Difference: -0.358 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 80 Average Difference: -0.159 +/- 0.434 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.724 -0.445 RESID 2 (A): C 173.785 173.785 177.421 -3.636 RESID 2 (A): CA 52.136 52.136 52.192 -0.056 RESID 2 (A): CB 20.083 20.083 20.258 -0.175 RESID 3 (T): N 117.799 117.799 121.082 -3.283 RESID 3 (T): HA 4.398 4.398 4.387 0.011 RESID 3 (T): C 172.979 172.979 173.644 -0.665 RESID 3 (T): CA 62.907 62.907 62.975 -0.068 RESID 3 (T): CB 70.082 70.082 68.154 1.928 RESID 3 (T): H 8.703 8.703 8.671 0.032 RESID 4 (L): N 124.656 124.656 123.481 1.175 RESID 4 (L): HA 4.373 4.373 4.543 -0.170 RESID 4 (L): C 177.215 177.215 174.841 2.374 RESID 4 (L): CA 54.852 54.852 52.939 1.913 RESID 4 (L): CB 42.864 42.864 45.794 -2.930 RESID 4 (L): H 8.155 8.155 7.603 0.552 RESID 5 (L): N 124.772 124.772 122.128 2.644 RESID 5 (L): HA 4.530 4.530 4.593 -0.063 RESID 5 (L): C 177.915 177.915 176.294 1.621 RESID 5 (L): CA 55.564 55.564 54.322 1.242 RESID 5 (L): CB 42.806 42.806 42.005 0.800 RESID 5 (L): H 9.421 9.421 8.611 0.810 RESID 6 (T): N 115.077 115.077 114.833 0.244 RESID 6 (T): HA 4.745 4.745 4.750 -0.005 RESID 6 (T): C 175.958 175.958 175.556 0.402 RESID 6 (T): CA 60.159 60.159 60.137 0.022 RESID 6 (T): CB 72.442 72.442 71.079 1.363 RESID 6 (T): H 9.006 9.006 9.264 -0.258 RESID 7 (T): N 115.895 115.895 114.784 1.111 RESID 7 (T): HA 3.867 3.867 4.003 -0.136 RESID 7 (T): C 176.622 176.622 176.128 0.494 RESID 7 (T): CA 67.331 67.331 67.420 -0.089 RESID 7 (T): CB 68.496 68.496 68.504 -0.008 RESID 7 (T): H 8.864 8.864 8.484 0.380 RESID 8 (D): N 120.253 120.253 119.739 0.514 RESID 8 (D): HA 4.629 4.629 4.444 0.185 RESID 8 (D): C 178.593 178.593 177.313 1.280 RESID 8 (D): CA 57.740 57.740 57.041 0.699 RESID 8 (D): CB 41.273 41.273 40.204 1.069 RESID 8 (D): H 8.289 8.289 8.641 -0.352 RESID 9 (D): N 120.653 120.653 121.400 -0.747 RESID 9 (D): HA 4.560 4.560 4.385 0.175 RESID 9 (D): C 179.465 179.465 178.446 1.019 RESID 9 (D): CA 57.608 57.608 57.258 0.350 RESID 9 (D): CB 41.559 41.559 40.861 0.698 RESID 9 (D): H 7.916 7.916 7.645 0.271 RESID 10 (L): N 121.585 121.585 121.028 0.557 RESID 10 (L): HA 4.216 4.216 4.124 0.092 RESID 10 (L): C 177.517 177.517 178.300 -0.783 RESID 10 (L): CA 58.031 58.031 57.431 0.600 RESID 10 (L): CB 42.146 42.146 42.112 0.034 RESID 10 (L): H 8.086 8.086 7.938 0.148 RESID 11 (R): N 120.099 120.099 119.060 1.039 RESID 11 (R): HA 3.514 3.514 3.685 -0.171 RESID 11 (R): C 177.769 177.769 178.311 -0.542 RESID 11 (R): CA 60.715 60.715 59.711 1.004 RESID 11 (R): CB 30.775 30.775 29.809 0.966 RESID 11 (R): H 8.852 8.852 8.154 0.698 RESID 12 (R): N 115.840 115.840 118.165 -2.325 RESID 12 (R): HA 4.032 4.032 3.982 0.050 RESID 12 (R): C 178.492 178.492 178.395 0.097 RESID 12 (R): CA 59.592 59.592 59.324 0.268 RESID 12 (R): CB 30.583 30.583 29.771 0.812 RESID 12 (R): H 7.996 7.996 7.767 0.229 RESID 13 (A): N 120.184 120.184 122.708 -2.524 RESID 13 (A): HA 4.401 4.401 4.418 -0.017 RESID 13 (A): C 180.114 180.114 179.817 0.297 RESID 13 (A): CA 54.938 54.938 54.674 0.264 RESID 13 (A): CB 18.756 18.756 18.569 0.187 RESID 13 (A): H 7.705 7.705 7.730 -0.025 RESID 14 (L): N 119.427 119.427 119.092 0.335 RESID 14 (L): HA 4.424 4.424 4.210 0.214 RESID 14 (L): C 179.766 179.766 179.426 0.340 RESID 14 (L): CA 57.568 57.568 57.634 -0.066 RESID 14 (L): CB 42.039 42.039 40.863 1.176 RESID 14 (L): H 8.424 8.424 7.701 0.723 RESID 15 (V): N 121.004 121.004 119.308 1.696 RESID 15 (V): HA 3.920 3.920 3.614 0.306 RESID 15 (V): C 179.014 179.014 177.395 1.619 RESID 15 (V): CA 66.259 66.259 66.670 -0.411 RESID 15 (V): CB 32.137 32.137 31.602 0.535 RESID 15 (V): H 8.519 8.519 8.346 0.173 RESID 16 (E): N 119.984 119.984 117.164 2.820 RESID 16 (E): HA 4.206 4.206 3.990 0.216 RESID 16 (E): C 178.547 178.547 177.629 0.918 RESID 16 (E): CA 59.042 59.042 58.813 0.229 RESID 16 (E): CB 29.692 29.692 29.758 -0.066 RESID 16 (E): H 8.218 8.218 7.918 0.300 RESID 17 (S): N 113.928 113.928 114.316 -0.388 RESID 17 (S): HA 4.577 4.577 4.281 0.296 RESID 17 (S): C 174.273 174.273 175.097 -0.824 RESID 17 (S): CA 59.940 59.940 60.318 -0.378 RESID 17 (S): CB 64.378 64.378 63.553 0.825 RESID 17 (S): H 7.798 7.798 7.740 0.058 RESID 18 (A): N 123.357 123.357 123.245 0.112 RESID 18 (A): HA 4.347 4.347 4.382 -0.035 RESID 18 (A): C 178.292 178.292 177.153 1.139 RESID 18 (A): CA 52.991 52.991 51.687 1.304 RESID 18 (A): CB 19.965 19.965 17.866 2.099 RESID 18 (A): H 7.813 7.813 7.921 -0.108 RESID 19 (G): N 107.711 107.711 110.877 -3.166 RESID 19 (G): C 174.440 174.440 174.056 0.384 RESID 19 (G): CA 45.650 45.650 45.518 0.132 RESID 19 (G): H 8.256 8.256 7.862 0.394 RESID 20 (E): N 120.763 120.763 120.183 0.580 RESID 20 (E): HA 4.477 4.477 4.615 -0.138 RESID 20 (E): C 176.905 176.905 175.689 1.216 RESID 20 (E): CA 56.896 56.896 55.340 1.556 RESID 20 (E): CB 30.160 30.160 28.517 1.643 RESID 20 (E): H 8.508 8.508 8.369 0.139 RESID 21 (T): N 114.316 114.316 115.686 -1.370 RESID 21 (T): HA 4.529 4.529 4.435 0.094 RESID 21 (T): C 174.564 174.564 173.470 1.094 RESID 21 (T): CA 61.942 61.942 61.362 0.580 RESID 21 (T): CB 70.323 70.323 70.453 -0.130 RESID 21 (T): H 8.258 8.258 7.876 0.382 RESID 22 (D): N 122.479 122.479 123.302 -0.823 RESID 22 (D): HA 4.728 4.728 4.825 -0.097 RESID 22 (D): C 176.913 176.913 176.506 0.407 RESID 22 (D): CA 54.806 54.806 53.544 1.262 RESID 22 (D): CB 41.144 41.144 41.329 -0.185 RESID 22 (D): H 8.506 8.506 8.669 -0.163 RESID 23 (G): N 109.608 109.608 114.323 -4.715 RESID 23 (G): C 174.806 174.806 174.507 0.299 RESID 23 (G): CA 45.969 45.969 45.070 0.899 RESID 23 (G): H 8.503 8.503 8.476 0.027 RESID 24 (T): N 116.205 116.205 116.001 0.204 RESID 24 (T): HA 4.333 4.333 4.322 0.011 RESID 24 (T): C 174.247 174.247 174.133 0.114 RESID 24 (T): CA 63.240 63.240 61.494 1.746 RESID 24 (T): CB 70.056 70.056 70.175 -0.119 RESID 24 (T): H 8.152 8.152 7.851 0.301 RESID 25 (D): N 124.096 124.096 121.915 2.181 RESID 25 (D): HA 4.718 4.718 4.751 -0.033 RESID 25 (D): C 176.223 176.223 176.415 -0.192 RESID 25 (D): CA 54.536 54.536 53.385 1.151 RESID 25 (D): CB 41.163 41.163 41.373 -0.210 RESID 25 (D): H 8.620 8.620 8.482 0.138 RESID 26 (L): N 123.934 123.934 127.929 -3.995 RESID 26 (L): HA 4.365 4.365 4.393 -0.028 RESID 26 (L): C 176.356 176.356 175.972 0.384 RESID 26 (L): CA 54.374 54.374 53.859 0.515 RESID 26 (L): CB 41.235 41.235 40.948 0.287 RESID 26 (L): H 8.482 8.482 8.613 -0.131 RESID 27 (S): N 115.330 115.330 115.789 -0.459 RESID 27 (S): HA 4.300 4.300 4.438 -0.138 RESID 27 (S): C 175.077 175.077 175.796 -0.719 RESID 27 (S): CA 59.917 59.917 58.462 1.455 RESID 27 (S): CB 64.229 64.229 62.915 1.314 RESID 27 (S): H 8.214 8.214 7.694 0.520 RESID 28 (G): N 111.630 111.630 118.000 -6.370 RESID 28 (G): C 174.303 174.303 175.561 -1.258 RESID 28 (G): CA 45.500 45.500 46.670 -1.170 RESID 28 (G): H 8.592 8.592 8.860 -0.268 RESID 29 (D): N 123.552 123.552 124.377 -0.825 RESID 29 (D): HA 4.851 4.851 4.366 0.485 RESID 29 (D): C 176.494 176.494 178.436 -1.942 RESID 29 (D): CA 54.312 54.312 56.545 -2.233 RESID 29 (D): CB 39.771 39.771 40.862 -1.091 RESID 29 (D): H 8.690 8.690 8.480 0.210 RESID 30 (F): N 122.578 122.578 117.155 5.423 RESID 30 (F): HA 4.764 4.764 4.241 0.523 RESID 30 (F): C 175.529 175.529 176.812 -1.283 RESID 30 (F): CA 57.493 57.493 59.005 -1.512 RESID 30 (F): CB 40.639 40.639 37.696 2.943 RESID 30 (F): H 8.076 8.076 8.041 0.035 RESID 31 (L): N 119.188 119.188 120.675 -1.487 RESID 31 (L): HA 3.302 3.302 3.263 0.039 RESID 31 (L): C 176.503 176.503 176.403 0.100 RESID 31 (L): CA 57.940 57.940 57.204 0.736 RESID 31 (L): CB 42.218 42.218 41.655 0.563 RESID 31 (L): H 7.535 7.535 7.458 0.077 RESID 32 (D): N 112.101 112.101 113.048 -0.947 RESID 32 (D): HA 5.047 5.047 4.487 0.560 RESID 32 (D): C 176.064 176.064 174.699 1.365 RESID 32 (D): CA 53.755 53.755 52.847 0.908 RESID 32 (D): CB 41.824 41.824 41.532 0.292 RESID 32 (D): H 8.087 8.087 7.550 0.537 RESID 33 (L): N 122.380 122.380 120.802 1.578 RESID 33 (L): HA 4.309 4.309 4.456 -0.147 RESID 33 (L): C 174.879 174.879 174.754 0.125 RESID 33 (L): CA 54.566 54.566 54.145 0.421 RESID 33 (L): CB 42.528 42.528 44.025 -1.497 RESID 33 (L): H 7.222 7.222 7.216 0.006 RESID 34 (R): N 116.439 116.439 120.900 -4.461 RESID 34 (R): HA 4.725 4.725 4.781 -0.056 RESID 34 (R): C 179.778 179.778 177.916 1.862 RESID 34 (R): CA 55.536 55.536 54.728 0.808 RESID 34 (R): CB 30.173 30.173 31.087 -0.914 RESID 34 (R): H 8.487 8.487 8.284 0.203 RESID 35 (F): N 123.548 123.548 120.869 2.679 RESID 35 (F): HA 4.385 4.385 4.139 0.246 RESID 35 (F): C 178.776 178.776 177.493 1.283 RESID 35 (F): CA 63.121 63.121 62.499 0.622 RESID 35 (F): CB 37.967 37.967 38.572 -0.605 RESID 35 (F): H 8.455 8.455 8.095 0.360 RESID 36 (E): N 117.380 117.380 119.954 -2.574 RESID 36 (E): HA 4.358 4.358 4.033 0.325 RESID 36 (E): C 178.612 178.612 178.972 -0.360 RESID 36 (E): CA 59.145 59.145 60.178 -1.033 RESID 36 (E): CB 29.301 29.301 29.194 0.107 RESID 36 (E): H 9.560 9.560 8.686 0.874 RESID 37 (D): N 118.596 118.596 118.831 -0.235 RESID 37 (D): HA 4.810 4.810 4.426 0.384 RESID 37 (D): C 177.993 177.993 177.776 0.217 RESID 37 (D): CA 56.474 56.474 56.974 -0.500 RESID 37 (D): CB 41.411 41.411 40.648 0.763 RESID 37 (D): H 7.546 7.546 8.442 -0.896 RESID 38 (I): N 113.080 113.080 112.486 0.594 RESID 38 (I): HA 4.663 4.663 4.524 0.139 RESID 38 (I): C 176.140 176.140 176.340 -0.200 RESID 38 (I): CA 62.038 62.038 60.736 1.302 RESID 38 (I): CB 38.755 38.755 36.936 1.819 RESID 38 (I): H 7.725 7.725 7.303 0.422 RESID 39 (G): N 107.376 107.376 108.416 -1.040 RESID 39 (G): C 174.497 174.497 174.649 -0.152 RESID 39 (G): CA 46.580 46.580 46.126 0.454 RESID 39 (G): H 7.736 7.736 7.713 0.023 RESID 40 (Y): N 121.883 121.883 120.861 1.022 RESID 40 (Y): HA 4.583 4.583 4.470 0.113 RESID 40 (Y): C 174.479 174.479 175.922 -1.443 RESID 40 (Y): CA 58.153 58.153 58.492 -0.339 RESID 40 (Y): CB 40.535 40.535 38.336 2.199 RESID 40 (Y): H 8.059 8.059 8.310 -0.251 RESID 41 (D): N 124.021 124.021 125.097 -1.076 RESID 41 (D): HA 4.739 4.739 4.617 0.122 RESID 41 (D): C 175.831 175.831 177.074 -1.243 RESID 41 (D): CA 52.669 52.669 54.711 -2.042 RESID 41 (D): CB 42.015 42.015 42.045 -0.030 RESID 41 (D): H 7.992 7.992 8.276 -0.284 RESID 42 (S): N 114.198 114.198 116.105 -1.907 RESID 42 (S): HA 4.272 4.272 4.227 0.045 RESID 42 (S): C 176.102 176.102 176.536 -0.434 RESID 42 (S): CA 60.657 60.657 61.398 -0.741 RESID 42 (S): CB 66.110 66.110 62.985 3.125 RESID 43 (L): N 124.254 124.254 120.349 3.905 RESID 43 (L): HA 4.269 4.269 4.073 0.196 RESID 43 (L): C 179.140 179.140 178.644 0.496 RESID 43 (L): CA 58.567 58.567 57.397 1.170 RESID 43 (L): CB 41.178 41.178 40.982 0.196 RESID 43 (L): H 7.792 7.792 8.076 -0.284 RESID 44 (A): N 123.473 123.473 121.718 1.755 RESID 44 (A): HA 4.318 4.318 4.114 0.204 RESID 44 (A): C 181.903 181.903 179.856 2.047 RESID 44 (A): CA 55.068 55.068 54.800 0.269 RESID 44 (A): CB 18.556 18.556 17.849 0.707 RESID 44 (A): H 8.140 8.140 8.035 0.105 RESID 45 (L): N 121.524 121.524 120.176 1.348 RESID 45 (L): HA 3.898 3.898 4.191 -0.293 RESID 45 (L): C 179.040 179.040 178.148 0.892 RESID 45 (L): CA 58.475 58.475 57.164 1.311 RESID 45 (L): CB 41.780 41.780 41.317 0.463 RESID 45 (L): H 8.442 8.442 7.652 0.790 RESID 46 (M): N 119.769 119.769 118.828 0.941 RESID 46 (M): HA 4.265 4.265 3.936 0.329 RESID 46 (M): C 180.609 180.609 178.365 2.244 RESID 46 (M): CA 58.853 58.853 60.039 -1.186 RESID 46 (M): CB 32.119 32.119 31.908 0.211 RESID 46 (M): H 8.234 8.234 7.625 0.609 RESID 47 (E): N 121.097 121.097 119.812 1.285 RESID 47 (E): HA 4.228 4.228 3.933 0.295 RESID 47 (E): C 179.333 179.333 179.270 0.063 RESID 47 (E): CA 59.644 59.644 59.642 0.002 RESID 47 (E): CB 28.977 28.977 29.429 -0.452 RESID 47 (E): H 8.517 8.517 8.360 0.157 RESID 48 (T): N 118.834 118.834 116.623 2.211 RESID 48 (T): HA 3.961 3.961 3.991 -0.030 RESID 48 (T): C 176.348 176.348 176.396 -0.048 RESID 48 (T): CA 67.842 67.842 66.843 0.999 RESID 48 (T): CB 68.056 68.056 68.895 -0.840 RESID 48 (T): H 8.325 8.325 7.983 0.342 RESID 49 (A): N 123.924 123.924 123.388 0.536 RESID 49 (A): HA 3.926 3.926 4.073 -0.147 RESID 49 (A): C 178.608 178.608 179.280 -0.672 RESID 49 (A): CA 56.247 56.247 55.094 1.153 RESID 49 (A): CB 17.569 17.569 18.147 -0.578 RESID 49 (A): H 8.747 8.747 8.296 0.451 RESID 50 (A): N 119.691 119.691 121.492 -1.801 RESID 50 (A): HA 4.269 4.269 4.334 -0.065 RESID 50 (A): C 181.310 181.310 179.336 1.974 RESID 50 (A): CA 55.422 55.422 54.680 0.742 RESID 50 (A): CB 18.171 18.171 18.428 -0.257 RESID 50 (A): H 8.245 8.245 8.584 -0.339 RESID 51 (R): N 119.913 119.913 119.437 0.476 RESID 51 (R): HA 4.247 4.247 4.046 0.201 RESID 51 (R): C 179.808 179.808 178.566 1.242 RESID 51 (R): CA 59.673 59.673 58.693 0.980 RESID 51 (R): CB 30.539 30.539 29.773 0.766 RESID 51 (R): H 8.129 8.129 7.676 0.453 RESID 52 (L): N 120.624 120.624 119.393 1.231 RESID 52 (L): HA 4.319 4.319 4.105 0.214 RESID 52 (L): C 179.192 179.192 179.215 -0.023 RESID 52 (L): CA 58.253 58.253 58.110 0.143 RESID 52 (L): CB 42.812 42.812 41.647 1.165 RESID 52 (L): H 8.423 8.423 7.795 0.628 RESID 53 (E): N 119.779 119.779 119.635 0.144 RESID 53 (E): HA 4.108 4.108 3.996 0.112 RESID 53 (E): C 179.388 179.388 179.590 -0.202 RESID 53 (E): CA 60.211 60.211 59.734 0.477 RESID 53 (E): CB 29.143 29.143 29.392 -0.249 RESID 53 (E): H 8.974 8.974 8.627 0.347 RESID 54 (S): N 113.169 113.169 114.285 -1.116 RESID 54 (S): HA 4.384 4.384 4.231 0.153 RESID 54 (S): C 176.953 176.953 175.794 1.159 RESID 54 (S): CA 61.279 61.279 60.974 0.305 RESID 54 (S): CB 63.402 63.402 63.201 0.201 RESID 54 (S): H 8.037 8.037 8.177 -0.140 RESID 55 (R): N 120.851 120.851 120.419 0.432 RESID 55 (R): HA 4.100 4.100 3.971 0.129 RESID 55 (R): C 177.905 177.905 178.148 -0.243 RESID 55 (R): CA 58.949 58.949 58.441 0.508 RESID 55 (R): CB 30.896 30.896 30.359 0.537 RESID 55 (R): H 8.099 8.099 7.604 0.495 RESID 56 (Y): N 113.669 113.669 114.950 -1.281 RESID 56 (Y): HA 4.687 4.687 4.569 0.118 RESID 56 (Y): C 176.069 176.069 175.564 0.505 RESID 56 (Y): CA 59.055 59.055 57.896 1.159 RESID 56 (Y): CB 39.465 39.465 38.894 0.571 RESID 56 (Y): H 8.158 8.158 7.850 0.308 RESID 57 (G): N 109.856 109.856 108.223 1.633 RESID 57 (G): C 174.642 174.642 174.406 0.236 RESID 57 (G): CA 47.476 47.476 45.204 2.272 RESID 57 (G): H 7.982 7.982 7.906 0.076 RESID 58 (V): N 112.572 112.572 113.831 -1.259 RESID 58 (V): HA 4.676 4.676 4.555 0.121 RESID 58 (V): C 174.069 174.069 174.440 -0.371 RESID 58 (V): CA 59.313 59.313 59.489 -0.176 RESID 58 (V): CB 34.744 34.744 34.346 0.397 RESID 58 (V): H 7.497 7.497 7.518 -0.021 RESID 59 (S): N 117.179 117.179 115.451 1.728 RESID 59 (S): HA 4.846 4.846 4.971 -0.125 RESID 59 (S): C 173.699 173.699 173.343 0.356 RESID 59 (S): CA 57.401 57.401 58.119 -0.718 RESID 59 (S): CB 64.502 64.502 65.150 -0.648 RESID 59 (S): H 8.489 8.489 8.267 0.222 RESID 60 (I): N 125.858 125.858 126.955 -1.097 RESID 60 (I): HA 4.651 4.651 4.513 0.138 RESID 60 (I): CA 57.694 57.694 57.542 0.152 RESID 60 (I): CB 40.500 40.500 39.505 0.995 RESID 60 (I): H 8.222 8.222 9.409 -1.187 RESID 61 (P): HA 4.530 4.530 4.584 -0.054 RESID 61 (P): C 177.512 177.512 177.533 -0.021 RESID 61 (P): CA 63.561 63.561 62.283 1.278 RESID 61 (P): CB 32.770 32.770 32.508 0.262 RESID 62 (D): N 123.459 123.459 122.546 0.913 RESID 62 (D): HA 4.449 4.449 4.144 0.305 RESID 62 (D): C 177.284 177.284 177.795 -0.511 RESID 62 (D): CA 57.112 57.112 57.566 -0.454 RESID 62 (D): CB 40.740 40.740 40.601 0.139 RESID 62 (D): H 8.831 8.831 8.676 0.155 RESID 63 (D): N 116.794 116.794 119.957 -3.163 RESID 63 (D): HA 4.529 4.529 4.361 0.168 RESID 63 (D): C 177.294 177.294 178.741 -1.447 RESID 63 (D): CA 54.956 54.956 57.030 -2.074 RESID 63 (D): CB 39.687 39.687 40.816 -1.129 RESID 63 (D): H 8.617 8.617 8.658 -0.041 RESID 64 (V): N 119.209 119.209 120.521 -1.312 RESID 64 (V): HA 3.812 3.812 3.817 -0.005 RESID 64 (V): C 177.556 177.556 178.146 -0.590 RESID 64 (V): CA 65.179 65.179 64.675 0.504 RESID 64 (V): CB 32.413 32.413 31.721 0.692 RESID 64 (V): H 7.407 7.407 7.295 0.112 RESID 65 (A): N 122.418 122.418 122.698 -0.280 RESID 65 (A): HA 3.987 3.987 4.085 -0.098 RESID 65 (A): C 177.994 177.994 178.607 -0.613 RESID 65 (A): CA 54.842 54.842 54.420 0.422 RESID 65 (A): CB 18.522 18.522 18.224 0.298 RESID 65 (A): H 8.246 8.246 7.897 0.349 RESID 66 (G): N 100.378 100.378 103.863 -3.485 RESID 66 (G): C 174.387 174.387 175.337 -0.950 RESID 66 (G): CA 46.015 46.015 44.617 1.398 RESID 66 (G): H 8.021 8.021 7.519 0.502 RESID 67 (R): N 116.838 116.838 119.503 -2.665 RESID 67 (R): HA 4.623 4.623 4.500 0.123 RESID 67 (R): C 176.509 176.509 176.258 0.251 RESID 67 (R): CA 55.883 55.883 54.937 0.946 RESID 67 (R): CB 31.911 31.911 30.037 1.874 RESID 67 (R): H 7.483 7.483 7.886 -0.403 RESID 68 (V): N 114.649 114.649 116.391 -1.742 RESID 68 (V): HA 4.468 4.468 4.186 0.282 RESID 68 (V): C 175.192 175.192 175.721 -0.529 RESID 68 (V): CA 61.819 61.819 60.925 0.894 RESID 68 (V): CB 33.624 33.624 32.730 0.894 RESID 68 (V): H 7.284 7.284 7.201 0.083 RESID 69 (D): N 120.972 120.972 117.100 3.872 RESID 69 (D): HA 5.264 5.264 4.860 0.404 RESID 69 (D): C 176.970 176.970 174.758 2.212 RESID 69 (D): CA 55.811 55.811 55.410 0.402 RESID 69 (D): CB 44.441 44.441 42.308 2.133 RESID 69 (D): H 9.167 9.167 8.612 0.555 RESID 70 (T): N 108.311 108.311 110.361 -2.050 RESID 70 (T): HA 4.939 4.939 5.027 -0.088 RESID 70 (T): CA 57.823 57.823 58.559 -0.736 RESID 70 (T): CB 71.412 71.412 69.849 1.563 RESID 70 (T): H 7.477 7.477 7.707 -0.230 RESID 71 (P): HA 4.235 4.235 4.323 -0.088 RESID 71 (P): C 177.422 177.422 177.615 -0.193 RESID 71 (P): CA 66.002 66.002 65.760 0.242 RESID 71 (P): CB 32.686 32.686 31.547 1.139 RESID 72 (R): N 117.972 117.972 116.739 1.233 RESID 72 (R): HA 3.609 3.609 4.033 -0.424 RESID 72 (R): C 177.616 177.616 178.245 -0.629 RESID 72 (R): CA 60.243 60.243 59.249 0.994 RESID 72 (R): CB 30.524 30.524 29.311 1.213 RESID 72 (R): H 9.016 9.016 7.685 1.331 RESID 73 (E): N 116.790 116.790 120.127 -3.337 RESID 73 (E): HA 4.242 4.242 4.139 0.103 RESID 73 (E): C 180.200 180.200 178.797 1.403 RESID 73 (E): CA 59.226 59.226 58.627 0.599 RESID 73 (E): CB 30.069 30.069 29.023 1.046 RESID 73 (E): H 7.838 7.838 7.859 -0.021 RESID 74 (L): N 120.656 120.656 121.733 -1.077 RESID 74 (L): HA 4.313 4.313 4.083 0.230 RESID 74 (L): C 177.023 177.023 178.716 -1.693 RESID 74 (L): CA 58.179 58.179 57.790 0.389 RESID 74 (L): CB 42.292 42.292 42.177 0.115 RESID 74 (L): H 7.703 7.703 7.414 0.289 RESID 75 (L): N 121.434 121.434 119.636 1.798 RESID 75 (L): HA 3.894 3.894 3.981 -0.087 RESID 75 (L): C 178.169 178.169 177.822 0.347 RESID 75 (L): CA 58.562 58.562 58.064 0.498 RESID 75 (L): CB 42.408 42.408 41.550 0.858 RESID 75 (L): H 8.743 8.743 8.565 0.178 RESID 76 (D): N 117.849 117.849 119.151 -1.302 RESID 76 (D): HA 4.488 4.488 4.334 0.154 RESID 76 (D): C 180.127 180.127 178.518 1.609 RESID 76 (D): CA 57.487 57.487 57.758 -0.271 RESID 76 (D): CB 40.085 40.085 40.931 -0.846 RESID 76 (D): H 8.711 8.711 7.893 0.818 RESID 77 (L): N 123.252 123.252 120.439 2.813 RESID 77 (L): HA 4.303 4.303 4.038 0.265 RESID 77 (L): C 180.621 180.621 179.079 1.542 RESID 77 (L): CA 58.439 58.439 57.800 0.639 RESID 77 (L): CB 42.905 42.905 41.891 1.014 RESID 77 (L): H 8.009 8.009 7.501 0.508 RESID 78 (I): N 120.216 120.216 120.806 -0.590 RESID 78 (I): HA 3.750 3.750 3.609 0.141 RESID 78 (I): C 177.713 177.713 178.405 -0.692 RESID 78 (I): CA 64.757 64.757 64.268 0.489 RESID 78 (I): CB 37.402 37.402 36.376 1.026 RESID 78 (I): H 8.294 8.294 8.286 0.008 RESID 79 (N): N 118.191 118.191 118.338 -0.147 RESID 79 (N): HA 4.912 4.912 4.437 0.475 RESID 79 (N): C 179.524 179.524 178.186 1.338 RESID 79 (N): CA 55.473 55.473 56.184 -0.711 RESID 79 (N): CB 37.331 37.331 37.846 -0.515 RESID 79 (N): H 8.887 8.887 8.652 0.235 RESID 80 (G): N 110.387 110.387 108.045 2.342 RESID 80 (G): C 175.783 175.783 175.542 0.241 RESID 80 (G): CA 47.166 47.166 46.991 0.175 RESID 80 (G): H 8.436 8.436 8.144 0.292 RESID 81 (A): N 124.420 124.420 124.429 -0.009 RESID 81 (A): HA 4.460 4.460 4.242 0.218 RESID 81 (A): C 179.892 179.892 179.473 0.419 RESID 81 (A): CA 54.389 54.389 53.865 0.524 RESID 81 (A): CB 18.824 18.824 18.736 0.088 RESID 81 (A): H 7.606 7.606 8.176 -0.570 RESID 82 (L): N 120.239 120.239 120.265 -0.026 RESID 82 (L): HA 4.214 4.214 4.146 0.068 RESID 82 (L): C 178.884 178.884 177.762 1.122 RESID 82 (L): CA 57.098 57.098 56.731 0.367 RESID 82 (L): CB 42.739 42.739 41.916 0.823 RESID 82 (L): H 8.285 8.285 8.062 0.223 RESID 83 (A): N 121.614 121.614 120.586 1.028 RESID 83 (A): HA 4.299 4.299 4.114 0.185 RESID 83 (A): C 178.788 178.788 178.506 0.282 RESID 83 (A): CA 54.049 54.049 54.828 -0.779 RESID 83 (A): CB 18.944 18.944 18.476 0.468 RESID 83 (A): H 7.973 7.973 7.630 0.343 RESID 84 (E): N 117.412 117.412 117.432 -0.020 RESID 84 (E): HA 4.385 4.385 4.402 -0.017 RESID 84 (E): C 176.406 176.406 176.320 0.086 RESID 84 (E): CA 56.872 56.872 56.936 -0.064 RESID 84 (E): CB 29.773 29.773 29.523 0.249 RESID 84 (E): H 7.753 7.753 7.958 -0.205 RESID 85 (A): N 124.256 124.256 120.788 3.468 RESID 85 (A): HA 4.471 4.471 4.443 0.028 RESID 85 (A): C 176.625 176.625 176.744 -0.119 RESID 85 (A): CA 52.679 52.679 51.869 0.810 RESID 85 (A): CB 19.702 19.702 19.877 -0.175 RESID 85 (A): H 7.832 7.832 7.492 0.340 N HA C CA CB H RESID 3 (T): -3.283 0.011 -0.665 -0.068 1.928 0.032 RESID 4 (L): 1.175 -0.170 2.374 1.913 -2.930 0.552 RESID 5 (L): 2.644 -0.063 1.621 1.242 0.800 0.810 RESID 6 (T): 0.244 -0.005 0.402 0.022 1.363 -0.258 RESID 7 (T): 1.111 -0.136 0.494 -0.089 -0.008 0.380 RESID 8 (D): 0.514 0.185 1.280 0.699 1.069 -0.352 RESID 9 (D): -0.747 0.175 1.019 0.350 0.698 0.271 RESID 10 (L): 0.557 0.092 -0.783 0.600 0.034 0.148 RESID 11 (R): 1.039 -0.171 -0.542 1.004 0.966 0.698 RESID 12 (R): -2.325 0.050 0.097 0.268 0.812 0.229 RESID 13 (A): -2.524 -0.017 0.297 0.264 0.187 -0.025 RESID 14 (L): 0.335 0.214 0.340 -0.066 1.176 0.723 RESID 15 (V): 1.696 0.306 1.619 -0.411 0.535 0.173 RESID 16 (E): 2.820 0.216 0.918 0.229 -0.066 0.300 RESID 17 (S): -0.388 0.296 -0.824 -0.378 0.825 0.058 RESID 18 (A): 0.112 -0.035 1.139 1.304 2.099 -0.108 RESID 19 (G): -3.166 ----- 0.384 0.132 ----- 0.394 RESID 20 (E): 0.580 -0.138 1.216 1.556 1.643 0.139 RESID 21 (T): -1.370 0.094 1.094 0.580 -0.130 0.382 RESID 22 (D): -0.823 -0.097 0.407 1.262 -0.185 -0.163 RESID 23 (G): -4.715 ----- 0.299 0.899 ----- 0.027 RESID 24 (T): 0.204 0.011 0.114 1.746 -0.119 0.301 RESID 25 (D): 2.181 -0.033 -0.192 1.151 -0.210 0.138 RESID 26 (L): -3.995 -0.028 0.384 0.515 0.287 -0.131 RESID 27 (S): -0.459 -0.138 -0.719 1.455 1.314 0.520 RESID 28 (G): -6.370 ----- -1.258 -1.170 ----- -0.268 RESID 29 (D): -0.825 0.485 -1.942 -2.233 -1.091 0.210 RESID 30 (F): 5.423 0.523 -1.283 -1.512 2.943 0.035 RESID 31 (L): -1.487 0.039 0.100 0.736 0.563 0.077 RESID 32 (D): -0.947 0.560 1.365 0.908 0.292 0.537 RESID 33 (L): 1.578 -0.147 0.125 0.421 -1.497 0.006 RESID 34 (R): -4.461 -0.056 1.862 0.808 -0.914 0.203 RESID 35 (F): 2.679 0.246 1.283 0.622 -0.605 0.360 RESID 36 (E): -2.574 0.325 -0.360 -1.033 0.107 0.874 RESID 37 (D): -0.235 0.384 0.217 -0.500 0.763 -0.896 RESID 38 (I): 0.594 0.139 -0.200 1.302 1.819 0.422 RESID 39 (G): -1.040 ----- -0.152 0.454 ----- 0.023 RESID 40 (Y): 1.022 0.113 -1.443 -0.339 2.199 -0.251 RESID 41 (D): -1.076 0.122 -1.243 -2.042 -0.030 -0.284 RESID 42 (S): -1.907 0.045 -0.434 -0.741 3.125 ----- RESID 43 (L): 3.905 0.196 0.496 1.170 0.196 -0.284 RESID 44 (A): 1.755 0.204 2.047 0.269 0.707 0.105 RESID 45 (L): 1.348 -0.293 0.892 1.311 0.463 0.790 RESID 46 (M): 0.941 0.329 2.244 -1.186 0.211 0.609 RESID 47 (E): 1.285 0.295 0.063 0.002 -0.452 0.157 RESID 48 (T): 2.211 -0.030 -0.048 0.999 -0.840 0.342 RESID 49 (A): 0.536 -0.147 -0.672 1.153 -0.578 0.451 RESID 50 (A): -1.801 -0.065 1.974 0.742 -0.257 -0.339 RESID 51 (R): 0.476 0.201 1.242 0.980 0.766 0.453 RESID 52 (L): 1.231 0.214 -0.023 0.143 1.165 0.628 RESID 53 (E): 0.144 0.112 -0.202 0.477 -0.249 0.347 RESID 54 (S): -1.116 0.153 1.159 0.305 0.201 -0.140 RESID 55 (R): 0.432 0.129 -0.243 0.508 0.537 0.495 RESID 56 (Y): -1.281 0.118 0.505 1.159 0.571 0.308 RESID 57 (G): 1.633 ----- 0.236 2.272 ----- 0.076 RESID 58 (V): -1.259 0.121 -0.371 -0.176 0.397 -0.021 RESID 59 (S): 1.728 -0.125 0.356 -0.718 -0.648 0.222 RESID 60 (I): -1.097 0.138 ----- 0.152 0.995 -1.187 RESID 61 (P): ----- -0.054 -0.021 1.278 0.262 ----- RESID 62 (D): 0.913 0.305 -0.511 -0.454 0.139 0.155 RESID 63 (D): -3.163 0.168 -1.447 -2.074 -1.129 -0.041 RESID 64 (V): -1.312 -0.005 -0.590 0.504 0.692 0.112 RESID 65 (A): -0.280 -0.098 -0.613 0.422 0.298 0.349 RESID 66 (G): -3.485 ----- -0.950 1.398 ----- 0.502 RESID 67 (R): -2.665 0.123 0.251 0.946 1.874 -0.403 RESID 68 (V): -1.742 0.282 -0.529 0.894 0.894 0.083 RESID 69 (D): 3.872 0.404 2.212 0.402 2.133 0.555 RESID 70 (T): -2.050 -0.088 ----- -0.736 1.563 -0.230 RESID 71 (P): ----- -0.088 -0.193 0.242 1.139 ----- RESID 72 (R): 1.233 -0.424 -0.629 0.994 1.213 1.331 RESID 73 (E): -3.337 0.103 1.403 0.599 1.046 -0.021 RESID 74 (L): -1.077 0.230 -1.693 0.389 0.115 0.289 RESID 75 (L): 1.798 -0.087 0.347 0.498 0.858 0.178 RESID 76 (D): -1.302 0.154 1.609 -0.271 -0.846 0.818 RESID 77 (L): 2.813 0.265 1.542 0.639 1.014 0.508 RESID 78 (I): -0.590 0.141 -0.692 0.489 1.026 0.008 RESID 79 (N): -0.147 0.475 1.338 -0.711 -0.515 0.235 RESID 80 (G): 2.342 ----- 0.241 0.175 ----- 0.292 RESID 81 (A): -0.009 0.218 0.419 0.524 0.088 -0.570 RESID 82 (L): -0.026 0.068 1.122 0.367 0.823 0.223 RESID 83 (A): 1.028 0.185 0.282 -0.779 0.468 0.343 RESID 84 (E): -0.020 -0.017 0.086 -0.064 0.249 -0.205 RESID 85 (A): 3.468 0.028 -0.119 0.810 -0.175 0.340 DATA CS_STAT_INFO N RMS: 2.117 ppm Count: 81 Average Difference: 0.134 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 91 Average Difference: -0.112 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 82 Average Difference: -0.211 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 84 Average Difference: -0.331 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 77 Average Difference: -0.468 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 80 Average Difference: -0.177 +/- 0.389 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.730 -0.451 RESID 2 (A): C 173.785 173.785 176.976 -3.191 RESID 2 (A): CA 52.136 52.136 51.929 0.207 RESID 2 (A): CB 20.083 20.083 18.958 1.125 RESID 3 (T): N 117.799 117.799 119.128 -1.329 RESID 3 (T): HA 4.398 4.398 4.403 -0.005 RESID 3 (T): C 172.979 172.979 173.702 -0.723 RESID 3 (T): CA 62.907 62.907 62.008 0.899 RESID 3 (T): CB 70.082 70.082 69.173 0.909 RESID 3 (T): H 8.703 8.703 8.584 0.119 RESID 4 (L): N 124.656 124.656 122.707 1.949 RESID 4 (L): HA 4.373 4.373 4.315 0.058 RESID 4 (L): C 177.215 177.215 175.752 1.463 RESID 4 (L): CA 54.852 54.852 53.408 1.444 RESID 4 (L): CB 42.864 42.864 43.740 -0.876 RESID 4 (L): H 8.155 8.155 7.644 0.511 RESID 5 (L): N 124.772 124.772 125.244 -0.472 RESID 5 (L): HA 4.530 4.530 4.296 0.234 RESID 5 (L): C 177.915 177.915 176.501 1.414 RESID 5 (L): CA 55.564 55.564 55.087 0.477 RESID 5 (L): CB 42.806 42.806 42.736 0.070 RESID 5 (L): H 9.421 9.421 9.113 0.308 RESID 6 (T): N 115.077 115.077 116.772 -1.695 RESID 6 (T): HA 4.745 4.745 4.489 0.256 RESID 6 (T): C 175.958 175.958 175.190 0.768 RESID 6 (T): CA 60.159 60.159 61.005 -0.846 RESID 6 (T): CB 72.442 72.442 70.365 2.077 RESID 6 (T): H 9.006 9.006 7.753 1.253 RESID 7 (T): N 115.895 115.895 114.938 0.957 RESID 7 (T): HA 3.867 3.867 4.267 -0.400 RESID 7 (T): C 176.622 176.622 176.526 0.096 RESID 7 (T): CA 67.331 67.331 66.242 1.089 RESID 7 (T): CB 68.496 68.496 68.770 -0.274 RESID 7 (T): H 8.864 8.864 8.364 0.500 RESID 8 (D): N 120.253 120.253 121.671 -1.418 RESID 8 (D): HA 4.629 4.629 4.473 0.156 RESID 8 (D): C 178.593 178.593 178.281 0.312 RESID 8 (D): CA 57.740 57.740 57.576 0.164 RESID 8 (D): CB 41.273 41.273 40.823 0.450 RESID 8 (D): H 8.289 8.289 8.352 -0.063 RESID 9 (D): N 120.653 120.653 119.874 0.779 RESID 9 (D): HA 4.560 4.560 4.447 0.113 RESID 9 (D): C 179.465 179.465 178.742 0.723 RESID 9 (D): CA 57.608 57.608 57.908 -0.300 RESID 9 (D): CB 41.559 41.559 40.853 0.706 RESID 9 (D): H 7.916 7.916 8.502 -0.586 RESID 10 (L): N 121.585 121.585 121.020 0.565 RESID 10 (L): HA 4.216 4.216 4.168 0.048 RESID 10 (L): C 177.517 177.517 178.018 -0.501 RESID 10 (L): CA 58.031 58.031 57.936 0.095 RESID 10 (L): CB 42.146 42.146 42.052 0.094 RESID 10 (L): H 8.086 8.086 7.503 0.583 RESID 11 (R): N 120.099 120.099 119.653 0.446 RESID 11 (R): HA 3.514 3.514 3.091 0.423 RESID 11 (R): C 177.769 177.769 178.379 -0.610 RESID 11 (R): CA 60.715 60.715 59.915 0.800 RESID 11 (R): CB 30.775 30.775 29.814 0.961 RESID 11 (R): H 8.852 8.852 8.539 0.313 RESID 12 (R): N 115.840 115.840 118.558 -2.718 RESID 12 (R): HA 4.032 4.032 3.967 0.065 RESID 12 (R): C 178.492 178.492 178.619 -0.127 RESID 12 (R): CA 59.592 59.592 59.185 0.407 RESID 12 (R): CB 30.583 30.583 30.044 0.539 RESID 12 (R): H 7.996 7.996 7.954 0.042 RESID 13 (A): N 120.184 120.184 123.323 -3.139 RESID 13 (A): HA 4.401 4.401 4.117 0.284 RESID 13 (A): C 180.114 180.114 179.544 0.570 RESID 13 (A): CA 54.938 54.938 55.208 -0.270 RESID 13 (A): CB 18.756 18.756 18.656 0.100 RESID 13 (A): H 7.705 7.705 8.477 -0.772 RESID 14 (L): N 119.427 119.427 118.434 0.993 RESID 14 (L): HA 4.424 4.424 4.208 0.216 RESID 14 (L): C 179.766 179.766 178.282 1.484 RESID 14 (L): CA 57.568 57.568 57.348 0.220 RESID 14 (L): CB 42.039 42.039 42.033 0.006 RESID 14 (L): H 8.424 8.424 8.224 0.200 RESID 15 (V): N 121.004 121.004 118.406 2.598 RESID 15 (V): HA 3.920 3.920 3.588 0.332 RESID 15 (V): C 179.014 179.014 178.611 0.403 RESID 15 (V): CA 66.259 66.259 66.304 -0.045 RESID 15 (V): CB 32.137 32.137 31.751 0.386 RESID 15 (V): H 8.519 8.519 7.714 0.805 RESID 16 (E): N 119.984 119.984 120.266 -0.282 RESID 16 (E): HA 4.206 4.206 4.069 0.137 RESID 16 (E): C 178.547 178.547 179.033 -0.486 RESID 16 (E): CA 59.042 59.042 59.297 -0.255 RESID 16 (E): CB 29.692 29.692 29.317 0.375 RESID 16 (E): H 8.218 8.218 8.670 -0.452 RESID 17 (S): N 113.928 113.928 114.393 -0.465 RESID 17 (S): HA 4.577 4.577 4.430 0.147 RESID 17 (S): C 174.273 174.273 173.627 0.646 RESID 17 (S): CA 59.940 59.940 58.759 1.181 RESID 17 (S): CB 64.378 64.378 63.560 0.818 RESID 17 (S): H 7.798 7.798 8.062 -0.264 RESID 18 (A): N 123.357 123.357 125.178 -1.821 RESID 18 (A): HA 4.347 4.347 4.418 -0.071 RESID 18 (A): C 178.292 178.292 177.544 0.748 RESID 18 (A): CA 52.991 52.991 52.369 0.622 RESID 18 (A): CB 19.965 19.965 19.957 0.008 RESID 18 (A): H 7.813 7.813 7.386 0.427 RESID 19 (G): N 107.711 107.711 108.502 -0.791 RESID 19 (G): C 174.440 174.440 174.284 0.156 RESID 19 (G): CA 45.650 45.650 45.293 0.357 RESID 19 (G): H 8.256 8.256 8.189 0.067 RESID 20 (E): N 120.763 120.763 120.741 0.022 RESID 20 (E): HA 4.477 4.477 4.537 -0.060 RESID 20 (E): C 176.905 176.905 175.047 1.858 RESID 20 (E): CA 56.896 56.896 56.550 0.346 RESID 20 (E): CB 30.160 30.160 30.286 -0.126 RESID 20 (E): H 8.508 8.508 8.085 0.423 RESID 21 (T): N 114.316 114.316 121.092 -6.776 RESID 21 (T): HA 4.529 4.529 4.521 0.008 RESID 21 (T): C 174.564 174.564 173.648 0.916 RESID 21 (T): CA 61.942 61.942 62.403 -0.461 RESID 21 (T): CB 70.323 70.323 69.180 1.143 RESID 21 (T): H 8.258 8.258 8.303 -0.045 RESID 22 (D): N 122.479 122.479 124.318 -1.839 RESID 22 (D): HA 4.728 4.728 4.238 0.490 RESID 22 (D): C 176.913 176.913 176.946 -0.033 RESID 22 (D): CA 54.806 54.806 55.523 -0.717 RESID 22 (D): CB 41.144 41.144 40.356 0.788 RESID 22 (D): H 8.506 8.506 8.603 -0.097 RESID 23 (G): N 109.608 109.608 109.137 0.471 RESID 23 (G): C 174.806 174.806 174.277 0.529 RESID 23 (G): CA 45.969 45.969 45.499 0.470 RESID 23 (G): H 8.503 8.503 8.174 0.330 RESID 24 (T): N 116.205 116.205 116.417 -0.212 RESID 24 (T): HA 4.333 4.333 3.956 0.377 RESID 24 (T): C 174.247 174.247 173.059 1.188 RESID 24 (T): CA 63.240 63.240 62.509 0.731 RESID 24 (T): CB 70.056 70.056 68.346 1.710 RESID 24 (T): H 8.152 8.152 8.215 -0.063 RESID 25 (D): N 124.096 124.096 125.164 -1.068 RESID 25 (D): HA 4.718 4.718 4.505 0.213 RESID 25 (D): C 176.223 176.223 176.042 0.181 RESID 25 (D): CA 54.536 54.536 54.964 -0.428 RESID 25 (D): CB 41.163 41.163 41.048 0.114 RESID 25 (D): H 8.620 8.620 8.493 0.127 RESID 26 (L): N 123.934 123.934 125.357 -1.423 RESID 26 (L): HA 4.365 4.365 4.505 -0.140 RESID 26 (L): C 176.356 176.356 175.701 0.655 RESID 26 (L): CA 54.374 54.374 54.273 0.101 RESID 26 (L): CB 41.235 41.235 42.276 -1.040 RESID 26 (L): H 8.482 8.482 8.264 0.218 RESID 27 (S): N 115.330 115.330 114.288 1.042 RESID 27 (S): HA 4.300 4.300 4.600 -0.300 RESID 27 (S): C 175.077 175.077 174.961 0.116 RESID 27 (S): CA 59.917 59.917 57.502 2.415 RESID 27 (S): CB 64.229 64.229 64.056 0.173 RESID 27 (S): H 8.214 8.214 7.505 0.709 RESID 28 (G): N 111.630 111.630 115.066 -3.436 RESID 28 (G): C 174.303 174.303 173.482 0.821 RESID 28 (G): CA 45.500 45.500 45.094 0.406 RESID 28 (G): H 8.592 8.592 8.700 -0.108 RESID 29 (D): N 123.552 123.552 123.597 -0.045 RESID 29 (D): HA 4.851 4.851 4.828 0.023 RESID 29 (D): C 176.494 176.494 175.597 0.897 RESID 29 (D): CA 54.312 54.312 53.446 0.867 RESID 29 (D): CB 39.771 39.771 40.803 -1.032 RESID 29 (D): H 8.690 8.690 8.505 0.185 RESID 30 (F): N 122.578 122.578 122.589 -0.011 RESID 30 (F): HA 4.764 4.764 4.690 0.074 RESID 30 (F): C 175.529 175.529 174.751 0.778 RESID 30 (F): CA 57.493 57.493 57.195 0.298 RESID 30 (F): CB 40.639 40.639 39.646 0.993 RESID 30 (F): H 8.076 8.076 8.056 0.020 RESID 31 (L): N 119.188 119.188 120.780 -1.592 RESID 31 (L): HA 3.302 3.302 3.549 -0.247 RESID 31 (L): C 176.503 176.503 177.116 -0.613 RESID 31 (L): CA 57.940 57.940 56.264 1.676 RESID 31 (L): CB 42.218 42.218 42.272 -0.054 RESID 31 (L): H 7.535 7.535 7.302 0.233 RESID 32 (D): N 112.101 112.101 116.729 -4.628 RESID 32 (D): HA 5.047 5.047 4.476 0.571 RESID 32 (D): C 176.064 176.064 175.227 0.837 RESID 32 (D): CA 53.755 53.755 54.444 -0.689 RESID 32 (D): CB 41.824 41.824 41.281 0.543 RESID 32 (D): H 8.087 8.087 7.953 0.134 RESID 33 (L): N 122.380 122.380 118.825 3.555 RESID 33 (L): HA 4.309 4.309 4.230 0.079 RESID 33 (L): C 174.879 174.879 175.396 -0.517 RESID 33 (L): CA 54.566 54.566 55.060 -0.494 RESID 33 (L): CB 42.528 42.528 43.664 -1.137 RESID 33 (L): H 7.222 7.222 7.414 -0.192 RESID 34 (R): N 116.439 116.439 117.698 -1.259 RESID 34 (R): HA 4.725 4.725 4.697 0.028 RESID 34 (R): C 179.778 179.778 178.009 1.769 RESID 34 (R): CA 55.536 55.536 54.722 0.813 RESID 34 (R): CB 30.173 30.173 31.896 -1.723 RESID 34 (R): H 8.487 8.487 8.050 0.437 RESID 35 (F): N 123.548 123.548 120.516 3.032 RESID 35 (F): HA 4.385 4.385 4.284 0.101 RESID 35 (F): C 178.776 178.776 177.633 1.143 RESID 35 (F): CA 63.121 63.121 62.434 0.687 RESID 35 (F): CB 37.967 37.967 38.683 -0.716 RESID 35 (F): H 8.455 8.455 8.400 0.055 RESID 36 (E): N 117.380 117.380 118.077 -0.697 RESID 36 (E): HA 4.358 4.358 4.025 0.333 RESID 36 (E): C 178.612 178.612 177.747 0.865 RESID 36 (E): CA 59.145 59.145 59.253 -0.108 RESID 36 (E): CB 29.301 29.301 29.182 0.119 RESID 36 (E): H 9.560 9.560 8.755 0.805 RESID 37 (D): N 118.596 118.596 118.851 -0.255 RESID 37 (D): HA 4.810 4.810 4.588 0.222 RESID 37 (D): C 177.993 177.993 177.792 0.201 RESID 37 (D): CA 56.474 56.474 55.824 0.650 RESID 37 (D): CB 41.411 41.411 41.596 -0.185 RESID 37 (D): H 7.546 7.546 7.541 0.005 RESID 38 (I): N 113.080 113.080 113.162 -0.082 RESID 38 (I): HA 4.663 4.663 4.518 0.145 RESID 38 (I): C 176.140 176.140 176.124 0.016 RESID 38 (I): CA 62.038 62.038 60.741 1.297 RESID 38 (I): CB 38.755 38.755 37.256 1.499 RESID 38 (I): H 7.725 7.725 7.483 0.242 RESID 39 (G): N 107.376 107.376 108.611 -1.235 RESID 39 (G): C 174.497 174.497 174.367 0.130 RESID 39 (G): CA 46.580 46.580 46.033 0.547 RESID 39 (G): H 7.736 7.736 7.718 0.018 RESID 40 (Y): N 121.883 121.883 120.219 1.664 RESID 40 (Y): HA 4.583 4.583 4.525 0.058 RESID 40 (Y): C 174.479 174.479 175.141 -0.662 RESID 40 (Y): CA 58.153 58.153 59.653 -1.500 RESID 40 (Y): CB 40.535 40.535 39.418 1.117 RESID 40 (Y): H 8.059 8.059 8.386 -0.327 RESID 41 (D): N 124.021 124.021 122.596 1.425 RESID 41 (D): HA 4.739 4.739 4.875 -0.136 RESID 41 (D): C 175.831 175.831 177.252 -1.421 RESID 41 (D): CA 52.669 52.669 52.623 0.046 RESID 41 (D): CB 42.015 42.015 43.946 -1.931 RESID 41 (D): H 7.992 7.992 8.251 -0.259 RESID 42 (S): N 114.198 114.198 116.010 -1.812 RESID 42 (S): HA 4.272 4.272 4.327 -0.055 RESID 42 (S): C 176.102 176.102 176.820 -0.718 RESID 42 (S): CA 60.657 60.657 60.834 -0.177 RESID 42 (S): CB 66.110 66.110 63.062 3.048 RESID 43 (L): N 124.254 124.254 122.850 1.404 RESID 43 (L): HA 4.269 4.269 4.094 0.175 RESID 43 (L): C 179.140 179.140 178.715 0.425 RESID 43 (L): CA 58.567 58.567 57.655 0.912 RESID 43 (L): CB 41.178 41.178 41.149 0.029 RESID 43 (L): H 7.792 7.792 7.958 -0.166 RESID 44 (A): N 123.473 123.473 119.713 3.760 RESID 44 (A): HA 4.318 4.318 4.134 0.184 RESID 44 (A): C 181.903 181.903 179.835 2.068 RESID 44 (A): CA 55.068 55.068 54.926 0.142 RESID 44 (A): CB 18.556 18.556 18.239 0.317 RESID 44 (A): H 8.140 8.140 8.445 -0.305 RESID 45 (L): N 121.524 121.524 120.587 0.937 RESID 45 (L): HA 3.898 3.898 4.245 -0.347 RESID 45 (L): C 179.040 179.040 178.180 0.860 RESID 45 (L): CA 58.475 58.475 57.038 1.437 RESID 45 (L): CB 41.780 41.780 41.407 0.373 RESID 45 (L): H 8.442 8.442 7.542 0.900 RESID 46 (M): N 119.769 119.769 119.309 0.460 RESID 46 (M): HA 4.265 4.265 3.914 0.351 RESID 46 (M): C 180.609 180.609 178.502 2.107 RESID 46 (M): CA 58.853 58.853 60.024 -1.171 RESID 46 (M): CB 32.119 32.119 31.849 0.270 RESID 46 (M): H 8.234 8.234 7.955 0.279 RESID 47 (E): N 121.097 121.097 119.448 1.649 RESID 47 (E): HA 4.228 4.228 4.063 0.165 RESID 47 (E): C 179.333 179.333 179.355 -0.022 RESID 47 (E): CA 59.644 59.644 59.603 0.041 RESID 47 (E): CB 28.977 28.977 29.139 -0.162 RESID 47 (E): H 8.517 8.517 8.264 0.253 RESID 48 (T): N 118.834 118.834 117.048 1.786 RESID 48 (T): HA 3.961 3.961 4.027 -0.066 RESID 48 (T): C 176.348 176.348 176.463 -0.115 RESID 48 (T): CA 67.842 67.842 67.036 0.806 RESID 48 (T): CB 68.056 68.056 68.623 -0.567 RESID 48 (T): H 8.325 8.325 8.185 0.140 RESID 49 (A): N 123.924 123.924 122.901 1.023 RESID 49 (A): HA 3.926 3.926 4.046 -0.120 RESID 49 (A): C 178.608 178.608 179.334 -0.726 RESID 49 (A): CA 56.247 56.247 55.138 1.109 RESID 49 (A): CB 17.569 17.569 18.071 -0.502 RESID 49 (A): H 8.747 8.747 8.374 0.373 RESID 50 (A): N 119.691 119.691 120.958 -1.267 RESID 50 (A): HA 4.269 4.269 3.920 0.349 RESID 50 (A): C 181.310 181.310 179.161 2.149 RESID 50 (A): CA 55.422 55.422 55.013 0.409 RESID 50 (A): CB 18.171 18.171 18.173 -0.002 RESID 50 (A): H 8.245 8.245 8.380 -0.135 RESID 51 (R): N 119.913 119.913 119.145 0.768 RESID 51 (R): HA 4.247 4.247 4.227 0.020 RESID 51 (R): C 179.808 179.808 178.494 1.314 RESID 51 (R): CA 59.673 59.673 58.174 1.499 RESID 51 (R): CB 30.539 30.539 30.070 0.469 RESID 51 (R): H 8.129 8.129 7.675 0.454 RESID 52 (L): N 120.624 120.624 120.119 0.505 RESID 52 (L): HA 4.319 4.319 4.076 0.243 RESID 52 (L): C 179.192 179.192 178.572 0.620 RESID 52 (L): CA 58.253 58.253 57.737 0.516 RESID 52 (L): CB 42.812 42.812 41.965 0.847 RESID 52 (L): H 8.423 8.423 7.900 0.523 RESID 53 (E): N 119.779 119.779 119.870 -0.091 RESID 53 (E): HA 4.108 4.108 3.962 0.146 RESID 53 (E): C 179.388 179.388 179.478 -0.090 RESID 53 (E): CA 60.211 60.211 59.987 0.224 RESID 53 (E): CB 29.143 29.143 29.532 -0.389 RESID 53 (E): H 8.974 8.974 8.860 0.114 RESID 54 (S): N 113.169 113.169 112.857 0.312 RESID 54 (S): HA 4.384 4.384 4.269 0.115 RESID 54 (S): C 176.953 176.953 175.552 1.401 RESID 54 (S): CA 61.279 61.279 61.343 -0.064 RESID 54 (S): CB 63.402 63.402 63.140 0.262 RESID 54 (S): H 8.037 8.037 8.034 0.003 RESID 55 (R): N 120.851 120.851 121.114 -0.263 RESID 55 (R): HA 4.100 4.100 4.081 0.019 RESID 55 (R): C 177.905 177.905 177.589 0.316 RESID 55 (R): CA 58.949 58.949 58.053 0.895 RESID 55 (R): CB 30.896 30.896 30.660 0.236 RESID 55 (R): H 8.099 8.099 7.408 0.691 RESID 56 (Y): N 113.669 113.669 115.749 -2.080 RESID 56 (Y): HA 4.687 4.687 4.626 0.061 RESID 56 (Y): C 176.069 176.069 176.281 -0.212 RESID 56 (Y): CA 59.055 59.055 58.606 0.449 RESID 56 (Y): CB 39.465 39.465 39.345 0.120 RESID 56 (Y): H 8.158 8.158 7.754 0.404 RESID 57 (G): N 109.856 109.856 108.693 1.163 RESID 57 (G): C 174.642 174.642 173.711 0.931 RESID 57 (G): CA 47.476 47.476 44.905 2.571 RESID 57 (G): H 7.982 7.982 8.322 -0.340 RESID 58 (V): N 112.572 112.572 114.763 -2.191 RESID 58 (V): HA 4.676 4.676 4.583 0.093 RESID 58 (V): C 174.069 174.069 173.671 0.398 RESID 58 (V): CA 59.313 59.313 59.442 -0.129 RESID 58 (V): CB 34.744 34.744 34.566 0.178 RESID 58 (V): H 7.497 7.497 7.574 -0.077 RESID 59 (S): N 117.179 117.179 114.289 2.890 RESID 59 (S): HA 4.846 4.846 5.040 -0.194 RESID 59 (S): C 173.699 173.699 173.187 0.512 RESID 59 (S): CA 57.401 57.401 57.950 -0.549 RESID 59 (S): CB 64.502 64.502 64.221 0.281 RESID 59 (S): H 8.489 8.489 8.179 0.310 RESID 60 (I): N 125.858 125.858 126.912 -1.054 RESID 60 (I): HA 4.651 4.651 4.548 0.103 RESID 60 (I): CA 57.694 57.694 58.163 -0.469 RESID 60 (I): CB 40.500 40.500 39.221 1.279 RESID 60 (I): H 8.222 8.222 9.100 -0.878 RESID 61 (P): HA 4.530 4.530 4.466 0.064 RESID 61 (P): C 177.512 177.512 176.868 0.644 RESID 61 (P): CA 63.561 63.561 62.578 0.983 RESID 61 (P): CB 32.770 32.770 32.479 0.291 RESID 62 (D): N 123.459 123.459 122.974 0.485 RESID 62 (D): HA 4.449 4.449 4.194 0.255 RESID 62 (D): C 177.284 177.284 178.403 -1.119 RESID 62 (D): CA 57.112 57.112 58.378 -1.266 RESID 62 (D): CB 40.740 40.740 40.684 0.056 RESID 62 (D): H 8.831 8.831 8.745 0.086 RESID 63 (D): N 116.794 116.794 118.341 -1.547 RESID 63 (D): HA 4.529 4.529 4.359 0.170 RESID 63 (D): C 177.294 177.294 177.552 -0.258 RESID 63 (D): CA 54.956 54.956 56.836 -1.880 RESID 63 (D): CB 39.687 39.687 40.771 -1.084 RESID 63 (D): H 8.617 8.617 8.452 0.165 RESID 64 (V): N 119.209 119.209 119.485 -0.276 RESID 64 (V): HA 3.812 3.812 3.741 0.071 RESID 64 (V): C 177.556 177.556 177.830 -0.274 RESID 64 (V): CA 65.179 65.179 65.356 -0.177 RESID 64 (V): CB 32.413 32.413 31.878 0.535 RESID 64 (V): H 7.407 7.407 7.213 0.194 RESID 65 (A): N 122.418 122.418 122.915 -0.497 RESID 65 (A): HA 3.987 3.987 3.964 0.023 RESID 65 (A): C 177.994 177.994 179.084 -1.090 RESID 65 (A): CA 54.842 54.842 54.905 -0.063 RESID 65 (A): CB 18.522 18.522 18.315 0.207 RESID 65 (A): H 8.246 8.246 8.149 0.097 RESID 66 (G): N 100.378 100.378 103.394 -3.016 RESID 66 (G): C 174.387 174.387 174.820 -0.433 RESID 66 (G): CA 46.015 46.015 45.200 0.815 RESID 66 (G): H 8.021 8.021 7.888 0.133 RESID 67 (R): N 116.838 116.838 118.835 -1.997 RESID 67 (R): HA 4.623 4.623 4.515 0.108 RESID 67 (R): C 176.509 176.509 176.455 0.054 RESID 67 (R): CA 55.883 55.883 55.773 0.111 RESID 67 (R): CB 31.911 31.911 31.371 0.540 RESID 67 (R): H 7.483 7.483 7.690 -0.207 RESID 68 (V): N 114.649 114.649 117.435 -2.786 RESID 68 (V): HA 4.468 4.468 4.048 0.420 RESID 68 (V): C 175.192 175.192 175.277 -0.085 RESID 68 (V): CA 61.819 61.819 61.567 0.252 RESID 68 (V): CB 33.624 33.624 32.785 0.840 RESID 68 (V): H 7.284 7.284 7.381 -0.097 RESID 69 (D): N 120.972 120.972 123.406 -2.434 RESID 69 (D): HA 5.264 5.264 4.981 0.283 RESID 69 (D): C 176.970 176.970 175.716 1.254 RESID 69 (D): CA 55.811 55.811 55.892 -0.081 RESID 69 (D): CB 44.441 44.441 43.517 0.924 RESID 69 (D): H 9.167 9.167 8.937 0.230 RESID 70 (T): N 108.311 108.311 109.379 -1.068 RESID 70 (T): HA 4.939 4.939 5.160 -0.221 RESID 70 (T): CA 57.823 57.823 58.161 -0.338 RESID 70 (T): CB 71.412 71.412 70.673 0.739 RESID 70 (T): H 7.477 7.477 8.411 -0.934 RESID 71 (P): HA 4.235 4.235 4.267 -0.032 RESID 71 (P): C 177.422 177.422 177.737 -0.315 RESID 71 (P): CA 66.002 66.002 65.559 0.443 RESID 71 (P): CB 32.686 32.686 31.461 1.225 RESID 72 (R): N 117.972 117.972 116.943 1.029 RESID 72 (R): HA 3.609 3.609 3.962 -0.353 RESID 72 (R): C 177.616 177.616 178.635 -1.019 RESID 72 (R): CA 60.243 60.243 59.260 0.983 RESID 72 (R): CB 30.524 30.524 29.170 1.354 RESID 72 (R): H 9.016 9.016 7.795 1.221 RESID 73 (E): N 116.790 116.790 120.343 -3.553 RESID 73 (E): HA 4.242 4.242 4.124 0.118 RESID 73 (E): C 180.200 180.200 178.804 1.396 RESID 73 (E): CA 59.226 59.226 58.781 0.445 RESID 73 (E): CB 30.069 30.069 29.445 0.624 RESID 73 (E): H 7.838 7.838 7.905 -0.067 RESID 74 (L): N 120.656 120.656 121.678 -1.022 RESID 74 (L): HA 4.313 4.313 4.048 0.265 RESID 74 (L): C 177.023 177.023 178.676 -1.653 RESID 74 (L): CA 58.179 58.179 57.778 0.401 RESID 74 (L): CB 42.292 42.292 42.225 0.067 RESID 74 (L): H 7.703 7.703 7.417 0.286 RESID 75 (L): N 121.434 121.434 119.527 1.907 RESID 75 (L): HA 3.894 3.894 3.936 -0.042 RESID 75 (L): C 178.169 178.169 177.806 0.363 RESID 75 (L): CA 58.562 58.562 58.373 0.189 RESID 75 (L): CB 42.408 42.408 41.573 0.835 RESID 75 (L): H 8.743 8.743 8.611 0.132 RESID 76 (D): N 117.849 117.849 118.723 -0.874 RESID 76 (D): HA 4.488 4.488 4.325 0.163 RESID 76 (D): C 180.127 180.127 178.447 1.680 RESID 76 (D): CA 57.487 57.487 57.590 -0.103 RESID 76 (D): CB 40.085 40.085 40.932 -0.847 RESID 76 (D): H 8.711 8.711 7.668 1.043 RESID 77 (L): N 123.252 123.252 120.774 2.478 RESID 77 (L): HA 4.303 4.303 3.966 0.337 RESID 77 (L): C 180.621 180.621 179.203 1.418 RESID 77 (L): CA 58.439 58.439 57.912 0.527 RESID 77 (L): CB 42.905 42.905 41.812 1.093 RESID 77 (L): H 8.009 8.009 7.850 0.159 RESID 78 (I): N 120.216 120.216 120.073 0.143 RESID 78 (I): HA 3.750 3.750 3.589 0.161 RESID 78 (I): C 177.713 177.713 178.224 -0.511 RESID 78 (I): CA 64.757 64.757 64.327 0.430 RESID 78 (I): CB 37.402 37.402 36.424 0.978 RESID 78 (I): H 8.294 8.294 8.418 -0.124 RESID 79 (N): N 118.191 118.191 118.455 -0.264 RESID 79 (N): HA 4.912 4.912 4.319 0.593 RESID 79 (N): C 179.524 179.524 178.158 1.366 RESID 79 (N): CA 55.473 55.473 56.238 -0.765 RESID 79 (N): CB 37.331 37.331 37.831 -0.500 RESID 79 (N): H 8.887 8.887 8.326 0.561 RESID 80 (G): N 110.387 110.387 107.381 3.006 RESID 80 (G): C 175.783 175.783 174.667 1.116 RESID 80 (G): CA 47.166 47.166 46.808 0.358 RESID 80 (G): H 8.436 8.436 8.439 -0.003 RESID 81 (A): N 124.420 124.420 123.082 1.338 RESID 81 (A): HA 4.460 4.460 4.399 0.061 RESID 81 (A): C 179.892 179.892 179.919 -0.027 RESID 81 (A): CA 54.389 54.389 53.619 0.770 RESID 81 (A): CB 18.824 18.824 18.941 -0.117 RESID 81 (A): H 7.606 7.606 7.548 0.058 RESID 82 (L): N 120.239 120.239 121.672 -1.433 RESID 82 (L): HA 4.214 4.214 4.070 0.144 RESID 82 (L): C 178.884 178.884 177.815 1.069 RESID 82 (L): CA 57.098 57.098 57.123 -0.025 RESID 82 (L): CB 42.739 42.739 41.773 0.966 RESID 82 (L): H 8.285 8.285 8.376 -0.091 RESID 83 (A): N 121.614 121.614 120.549 1.065 RESID 83 (A): HA 4.299 4.299 4.109 0.190 RESID 83 (A): C 178.788 178.788 178.740 0.048 RESID 83 (A): CA 54.049 54.049 54.477 -0.428 RESID 83 (A): CB 18.944 18.944 18.414 0.530 RESID 83 (A): H 7.973 7.973 8.042 -0.069 RESID 84 (E): N 117.412 117.412 117.451 -0.039 RESID 84 (E): HA 4.385 4.385 4.380 0.005 RESID 84 (E): C 176.406 176.406 176.788 -0.382 RESID 84 (E): CA 56.872 56.872 56.625 0.247 RESID 84 (E): CB 29.773 29.773 30.031 -0.258 RESID 84 (E): H 7.753 7.753 7.878 -0.125 RESID 85 (A): N 124.256 124.256 120.920 3.336 RESID 85 (A): HA 4.471 4.471 4.564 -0.093 RESID 85 (A): C 176.625 176.625 176.486 0.139 RESID 85 (A): CA 52.679 52.679 52.525 0.154 RESID 85 (A): CB 19.702 19.702 20.890 -1.188 RESID 85 (A): H 7.832 7.832 7.890 -0.058 N HA C CA CB H RESID 3 (T): -1.329 -0.005 -0.723 0.899 0.909 0.119 RESID 4 (L): 1.949 0.058 1.463 1.444 -0.876 0.511 RESID 5 (L): -0.472 0.234 1.414 0.477 0.070 0.308 RESID 6 (T): -1.695 0.256 0.768 -0.846 2.077 1.253 RESID 7 (T): 0.957 -0.400 0.096 1.089 -0.274 0.500 RESID 8 (D): -1.418 0.156 0.312 0.164 0.450 -0.063 RESID 9 (D): 0.779 0.113 0.723 -0.300 0.706 -0.586 RESID 10 (L): 0.565 0.048 -0.501 0.095 0.094 0.583 RESID 11 (R): 0.446 0.423 -0.610 0.800 0.961 0.313 RESID 12 (R): -2.718 0.065 -0.127 0.407 0.539 0.042 RESID 13 (A): -3.139 0.284 0.570 -0.270 0.100 -0.772 RESID 14 (L): 0.993 0.216 1.484 0.220 0.006 0.200 RESID 15 (V): 2.598 0.332 0.403 -0.045 0.386 0.805 RESID 16 (E): -0.282 0.137 -0.486 -0.255 0.375 -0.452 RESID 17 (S): -0.465 0.147 0.646 1.181 0.818 -0.264 RESID 18 (A): -1.821 -0.071 0.748 0.622 0.008 0.427 RESID 19 (G): -0.791 ----- 0.156 0.357 ----- 0.067 RESID 20 (E): 0.022 -0.060 1.858 0.346 -0.126 0.423 RESID 21 (T): -6.776 0.008 0.916 -0.461 1.143 -0.045 RESID 22 (D): -1.839 0.490 -0.033 -0.717 0.788 -0.097 RESID 23 (G): 0.471 ----- 0.529 0.470 ----- 0.330 RESID 24 (T): -0.212 0.377 1.188 0.731 1.710 -0.063 RESID 25 (D): -1.068 0.213 0.181 -0.428 0.114 0.127 RESID 26 (L): -1.423 -0.140 0.655 0.101 -1.040 0.218 RESID 27 (S): 1.042 -0.300 0.116 2.415 0.173 0.709 RESID 28 (G): -3.436 ----- 0.821 0.406 ----- -0.108 RESID 29 (D): -0.045 0.023 0.897 0.867 -1.032 0.185 RESID 30 (F): -0.011 0.074 0.778 0.298 0.993 0.020 RESID 31 (L): -1.592 -0.247 -0.613 1.676 -0.054 0.233 RESID 32 (D): -4.628 0.571 0.837 -0.689 0.543 0.134 RESID 33 (L): 3.555 0.079 -0.517 -0.494 -1.137 -0.192 RESID 34 (R): -1.259 0.028 1.769 0.813 -1.723 0.437 RESID 35 (F): 3.032 0.101 1.143 0.687 -0.716 0.055 RESID 36 (E): -0.697 0.333 0.865 -0.108 0.119 0.805 RESID 37 (D): -0.255 0.222 0.201 0.650 -0.185 0.005 RESID 38 (I): -0.082 0.145 0.016 1.297 1.499 0.242 RESID 39 (G): -1.235 ----- 0.130 0.547 ----- 0.018 RESID 40 (Y): 1.664 0.058 -0.662 -1.500 1.117 -0.327 RESID 41 (D): 1.425 -0.136 -1.421 0.046 -1.931 -0.259 RESID 42 (S): -1.812 -0.055 -0.718 -0.177 3.048 ----- RESID 43 (L): 1.404 0.175 0.425 0.912 0.029 -0.166 RESID 44 (A): 3.760 0.184 2.068 0.142 0.317 -0.305 RESID 45 (L): 0.937 -0.347 0.860 1.437 0.373 0.900 RESID 46 (M): 0.460 0.351 2.107 -1.171 0.270 0.279 RESID 47 (E): 1.649 0.165 -0.022 0.041 -0.162 0.253 RESID 48 (T): 1.786 -0.066 -0.115 0.806 -0.567 0.140 RESID 49 (A): 1.023 -0.120 -0.726 1.109 -0.502 0.373 RESID 50 (A): -1.267 0.349 2.149 0.409 -0.002 -0.135 RESID 51 (R): 0.768 0.020 1.314 1.499 0.469 0.454 RESID 52 (L): 0.505 0.243 0.620 0.516 0.847 0.523 RESID 53 (E): -0.091 0.146 -0.090 0.224 -0.389 0.114 RESID 54 (S): 0.312 0.115 1.401 -0.064 0.262 0.003 RESID 55 (R): -0.263 0.019 0.316 0.895 0.236 0.691 RESID 56 (Y): -2.080 0.061 -0.212 0.449 0.120 0.404 RESID 57 (G): 1.163 ----- 0.931 2.571 ----- -0.340 RESID 58 (V): -2.191 0.093 0.398 -0.129 0.178 -0.077 RESID 59 (S): 2.890 -0.194 0.512 -0.549 0.281 0.310 RESID 60 (I): -1.054 0.103 ----- -0.469 1.279 -0.878 RESID 61 (P): ----- 0.064 0.644 0.983 0.291 ----- RESID 62 (D): 0.485 0.255 -1.119 -1.266 0.056 0.086 RESID 63 (D): -1.547 0.170 -0.258 -1.880 -1.084 0.165 RESID 64 (V): -0.276 0.071 -0.274 -0.177 0.535 0.194 RESID 65 (A): -0.497 0.023 -1.090 -0.063 0.207 0.097 RESID 66 (G): -3.016 ----- -0.433 0.815 ----- 0.133 RESID 67 (R): -1.997 0.108 0.054 0.111 0.540 -0.207 RESID 68 (V): -2.786 0.420 -0.085 0.252 0.840 -0.097 RESID 69 (D): -2.434 0.283 1.254 -0.081 0.924 0.230 RESID 70 (T): -1.068 -0.221 ----- -0.338 0.739 -0.934 RESID 71 (P): ----- -0.032 -0.315 0.443 1.225 ----- RESID 72 (R): 1.029 -0.353 -1.019 0.983 1.354 1.221 RESID 73 (E): -3.553 0.118 1.396 0.445 0.624 -0.067 RESID 74 (L): -1.022 0.265 -1.653 0.401 0.067 0.286 RESID 75 (L): 1.907 -0.042 0.363 0.189 0.835 0.132 RESID 76 (D): -0.874 0.163 1.680 -0.103 -0.847 1.043 RESID 77 (L): 2.478 0.337 1.418 0.527 1.093 0.159 RESID 78 (I): 0.143 0.161 -0.511 0.430 0.978 -0.124 RESID 79 (N): -0.264 0.593 1.366 -0.765 -0.500 0.561 RESID 80 (G): 3.006 ----- 1.116 0.358 ----- -0.003 RESID 81 (A): 1.338 0.061 -0.027 0.770 -0.117 0.058 RESID 82 (L): -1.433 0.144 1.069 -0.025 0.966 -0.091 RESID 83 (A): 1.065 0.190 0.048 -0.428 0.530 -0.069 RESID 84 (E): -0.039 0.005 -0.382 0.247 -0.258 -0.125 RESID 85 (A): 3.336 -0.093 0.139 0.154 -1.188 -0.058 DATA CS_STAT_INFO N RMS: 1.902 ppm Count: 81 Average Difference: 0.214 +/- 1.902 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 91 Average Difference: -0.132 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 82 Average Difference: -0.334 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 0.800 ppm Count: 84 Average Difference: -0.281 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 77 Average Difference: -0.281 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 80 Average Difference: -0.137 +/- 0.403 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.039 0.240 RESID 2 (A): C 173.785 173.785 177.380 -3.595 RESID 2 (A): CA 52.136 52.136 54.464 -2.328 RESID 2 (A): CB 20.083 20.083 17.907 2.176 RESID 3 (T): N 117.799 117.799 114.609 3.190 RESID 3 (T): HA 4.398 4.398 4.451 -0.053 RESID 3 (T): C 172.979 172.979 172.942 0.037 RESID 3 (T): CA 62.907 62.907 62.354 0.553 RESID 3 (T): CB 70.082 70.082 69.438 0.644 RESID 3 (T): H 8.703 8.703 8.003 0.700 RESID 4 (L): N 124.656 124.656 128.528 -3.872 RESID 4 (L): HA 4.373 4.373 4.211 0.162 RESID 4 (L): C 177.215 177.215 176.210 1.005 RESID 4 (L): CA 54.852 54.852 55.051 -0.199 RESID 4 (L): CB 42.864 42.864 42.363 0.501 RESID 4 (L): H 8.155 8.155 8.212 -0.057 RESID 5 (L): N 124.772 124.772 128.890 -4.118 RESID 5 (L): HA 4.530 4.530 4.152 0.378 RESID 5 (L): C 177.915 177.915 176.014 1.901 RESID 5 (L): CA 55.564 55.564 55.009 0.555 RESID 5 (L): CB 42.806 42.806 40.755 2.050 RESID 5 (L): H 9.421 9.421 8.389 1.032 RESID 6 (T): N 115.077 115.077 116.115 -1.038 RESID 6 (T): HA 4.745 4.745 4.738 0.007 RESID 6 (T): C 175.958 175.958 175.306 0.652 RESID 6 (T): CA 60.159 60.159 60.196 -0.037 RESID 6 (T): CB 72.442 72.442 70.864 1.579 RESID 6 (T): H 9.006 9.006 8.737 0.269 RESID 7 (T): N 115.895 115.895 115.938 -0.043 RESID 7 (T): HA 3.867 3.867 3.919 -0.052 RESID 7 (T): C 176.622 176.622 176.696 -0.074 RESID 7 (T): CA 67.331 67.331 67.683 -0.352 RESID 7 (T): CB 68.496 68.496 68.320 0.176 RESID 7 (T): H 8.864 8.864 8.563 0.301 RESID 8 (D): N 120.253 120.253 120.553 -0.300 RESID 8 (D): HA 4.629 4.629 4.422 0.207 RESID 8 (D): C 178.593 178.593 178.116 0.477 RESID 8 (D): CA 57.740 57.740 57.880 -0.140 RESID 8 (D): CB 41.273 41.273 40.554 0.719 RESID 8 (D): H 8.289 8.289 8.775 -0.486 RESID 9 (D): N 120.653 120.653 120.438 0.215 RESID 9 (D): HA 4.560 4.560 4.375 0.185 RESID 9 (D): C 179.465 179.465 178.624 0.841 RESID 9 (D): CA 57.608 57.608 57.212 0.396 RESID 9 (D): CB 41.559 41.559 40.666 0.893 RESID 9 (D): H 7.916 7.916 8.153 -0.237 RESID 10 (L): N 121.585 121.585 120.893 0.692 RESID 10 (L): HA 4.216 4.216 4.059 0.157 RESID 10 (L): C 177.517 177.517 178.167 -0.650 RESID 10 (L): CA 58.031 58.031 57.847 0.184 RESID 10 (L): CB 42.146 42.146 42.072 0.074 RESID 10 (L): H 8.086 8.086 8.411 -0.325 RESID 11 (R): N 120.099 120.099 119.130 0.969 RESID 11 (R): HA 3.514 3.514 3.657 -0.143 RESID 11 (R): C 177.769 177.769 178.405 -0.636 RESID 11 (R): CA 60.715 60.715 59.730 0.985 RESID 11 (R): CB 30.775 30.775 29.771 1.004 RESID 11 (R): H 8.852 8.852 8.543 0.309 RESID 12 (R): N 115.840 115.840 118.251 -2.411 RESID 12 (R): HA 4.032 4.032 4.004 0.028 RESID 12 (R): C 178.492 178.492 178.504 -0.012 RESID 12 (R): CA 59.592 59.592 59.421 0.171 RESID 12 (R): CB 30.583 30.583 29.844 0.739 RESID 12 (R): H 7.996 7.996 7.812 0.184 RESID 13 (A): N 120.184 120.184 122.139 -1.955 RESID 13 (A): HA 4.401 4.401 4.337 0.064 RESID 13 (A): C 180.114 180.114 179.684 0.430 RESID 13 (A): CA 54.938 54.938 54.553 0.385 RESID 13 (A): CB 18.756 18.756 18.475 0.281 RESID 13 (A): H 7.705 7.705 7.570 0.135 RESID 14 (L): N 119.427 119.427 119.478 -0.051 RESID 14 (L): HA 4.424 4.424 4.190 0.234 RESID 14 (L): C 179.766 179.766 178.257 1.509 RESID 14 (L): CA 57.568 57.568 57.057 0.511 RESID 14 (L): CB 42.039 42.039 41.979 0.060 RESID 14 (L): H 8.424 8.424 8.457 -0.033 RESID 15 (V): N 121.004 121.004 120.009 0.995 RESID 15 (V): HA 3.920 3.920 3.613 0.307 RESID 15 (V): C 179.014 179.014 178.429 0.585 RESID 15 (V): CA 66.259 66.259 66.927 -0.668 RESID 15 (V): CB 32.137 32.137 31.608 0.529 RESID 15 (V): H 8.519 8.519 8.077 0.442 RESID 16 (E): N 119.984 119.984 119.874 0.110 RESID 16 (E): HA 4.206 4.206 3.980 0.226 RESID 16 (E): C 178.547 178.547 178.603 -0.056 RESID 16 (E): CA 59.042 59.042 59.111 -0.069 RESID 16 (E): CB 29.692 29.692 29.382 0.310 RESID 16 (E): H 8.218 8.218 7.722 0.496 RESID 17 (S): N 113.928 113.928 114.054 -0.126 RESID 17 (S): HA 4.577 4.577 4.342 0.235 RESID 17 (S): C 174.273 174.273 174.563 -0.290 RESID 17 (S): CA 59.940 59.940 59.665 0.275 RESID 17 (S): CB 64.378 64.378 63.367 1.011 RESID 17 (S): H 7.798 7.798 7.978 -0.180 RESID 18 (A): N 123.357 123.357 123.985 -0.628 RESID 18 (A): HA 4.347 4.347 4.289 0.058 RESID 18 (A): C 178.292 178.292 177.166 1.126 RESID 18 (A): CA 52.991 52.991 51.663 1.328 RESID 18 (A): CB 19.965 19.965 17.813 2.152 RESID 18 (A): H 7.813 7.813 7.560 0.253 RESID 19 (G): N 107.711 107.711 110.371 -2.660 RESID 19 (G): C 174.440 174.440 174.370 0.070 RESID 19 (G): CA 45.650 45.650 45.428 0.222 RESID 19 (G): H 8.256 8.256 7.872 0.384 RESID 20 (E): N 120.763 120.763 122.007 -1.244 RESID 20 (E): HA 4.477 4.477 4.568 -0.091 RESID 20 (E): C 176.905 176.905 175.564 1.341 RESID 20 (E): CA 56.896 56.896 55.547 1.349 RESID 20 (E): CB 30.160 30.160 29.156 1.004 RESID 20 (E): H 8.508 8.508 8.515 -0.007 RESID 21 (T): N 114.316 114.316 116.852 -2.536 RESID 21 (T): HA 4.529 4.529 4.368 0.161 RESID 21 (T): C 174.564 174.564 172.665 1.899 RESID 21 (T): CA 61.942 61.942 62.197 -0.255 RESID 21 (T): CB 70.323 70.323 70.592 -0.269 RESID 21 (T): H 8.258 8.258 8.143 0.115 RESID 22 (D): N 122.479 122.479 122.619 -0.140 RESID 22 (D): HA 4.728 4.728 4.692 0.036 RESID 22 (D): C 176.913 176.913 176.040 0.873 RESID 22 (D): CA 54.806 54.806 54.166 0.640 RESID 22 (D): CB 41.144 41.144 41.516 -0.372 RESID 22 (D): H 8.506 8.506 8.513 -0.007 RESID 23 (G): N 109.608 109.608 113.418 -3.810 RESID 23 (G): C 174.806 174.806 174.651 0.155 RESID 23 (G): CA 45.969 45.969 45.101 0.868 RESID 23 (G): H 8.503 8.503 8.528 -0.025 RESID 24 (T): N 116.205 116.205 116.652 -0.447 RESID 24 (T): HA 4.333 4.333 4.251 0.082 RESID 24 (T): C 174.247 174.247 174.490 -0.243 RESID 24 (T): CA 63.240 63.240 61.977 1.263 RESID 24 (T): CB 70.056 70.056 70.136 -0.080 RESID 24 (T): H 8.152 8.152 7.697 0.455 RESID 25 (D): N 124.096 124.096 119.629 4.467 RESID 25 (D): HA 4.718 4.718 4.741 -0.023 RESID 25 (D): C 176.223 176.223 176.848 -0.625 RESID 25 (D): CA 54.536 54.536 53.847 0.689 RESID 25 (D): CB 41.163 41.163 42.220 -1.057 RESID 25 (D): H 8.620 8.620 8.491 0.129 RESID 26 (L): N 123.934 123.934 127.545 -3.611 RESID 26 (L): HA 4.365 4.365 4.445 -0.080 RESID 26 (L): C 176.356 176.356 175.728 0.628 RESID 26 (L): CA 54.374 54.374 53.984 0.390 RESID 26 (L): CB 41.235 41.235 40.751 0.484 RESID 26 (L): H 8.482 8.482 8.383 0.099 RESID 27 (S): N 115.330 115.330 116.045 -0.715 RESID 27 (S): HA 4.300 4.300 4.610 -0.310 RESID 27 (S): C 175.077 175.077 174.721 0.356 RESID 27 (S): CA 59.917 59.917 59.083 0.834 RESID 27 (S): CB 64.229 64.229 63.668 0.561 RESID 27 (S): H 8.214 8.214 7.615 0.599 RESID 28 (G): N 111.630 111.630 115.516 -3.886 RESID 28 (G): C 174.303 174.303 173.269 1.034 RESID 28 (G): CA 45.500 45.500 44.631 0.869 RESID 28 (G): H 8.592 8.592 8.491 0.101 RESID 29 (D): N 123.552 123.552 123.609 -0.057 RESID 29 (D): HA 4.851 4.851 4.772 0.079 RESID 29 (D): C 176.494 176.494 175.563 0.931 RESID 29 (D): CA 54.312 54.312 53.478 0.834 RESID 29 (D): CB 39.771 39.771 40.221 -0.451 RESID 29 (D): H 8.690 8.690 8.534 0.156 RESID 30 (F): N 122.578 122.578 121.715 0.863 RESID 30 (F): HA 4.764 4.764 4.634 0.130 RESID 30 (F): C 175.529 175.529 174.686 0.843 RESID 30 (F): CA 57.493 57.493 57.349 0.144 RESID 30 (F): CB 40.639 40.639 38.825 1.814 RESID 30 (F): H 8.076 8.076 7.985 0.091 RESID 31 (L): N 119.188 119.188 120.889 -1.701 RESID 31 (L): HA 3.302 3.302 3.782 -0.480 RESID 31 (L): C 176.503 176.503 176.683 -0.180 RESID 31 (L): CA 57.940 57.940 56.097 1.843 RESID 31 (L): CB 42.218 42.218 42.355 -0.137 RESID 31 (L): H 7.535 7.535 7.293 0.242 RESID 32 (D): N 112.101 112.101 117.613 -5.512 RESID 32 (D): HA 5.047 5.047 4.527 0.520 RESID 32 (D): C 176.064 176.064 176.115 -0.051 RESID 32 (D): CA 53.755 53.755 54.719 -0.964 RESID 32 (D): CB 41.824 41.824 41.602 0.222 RESID 32 (D): H 8.087 8.087 8.295 -0.208 RESID 33 (L): N 122.380 122.380 120.864 1.516 RESID 33 (L): HA 4.309 4.309 4.456 -0.147 RESID 33 (L): C 174.879 174.879 175.345 -0.466 RESID 33 (L): CA 54.566 54.566 54.657 -0.091 RESID 33 (L): CB 42.528 42.528 43.674 -1.146 RESID 33 (L): H 7.222 7.222 7.384 -0.162 RESID 34 (R): N 116.439 116.439 118.712 -2.273 RESID 34 (R): HA 4.725 4.725 4.598 0.127 RESID 34 (R): C 179.778 179.778 177.927 1.851 RESID 34 (R): CA 55.536 55.536 55.028 0.508 RESID 34 (R): CB 30.173 30.173 31.414 -1.241 RESID 34 (R): H 8.487 8.487 8.118 0.369 RESID 35 (F): N 123.548 123.548 121.952 1.596 RESID 35 (F): HA 4.385 4.385 4.131 0.254 RESID 35 (F): C 178.776 178.776 177.798 0.978 RESID 35 (F): CA 63.121 63.121 63.257 -0.136 RESID 35 (F): CB 37.967 37.967 38.765 -0.798 RESID 35 (F): H 8.455 8.455 8.900 -0.445 RESID 36 (E): N 117.380 117.380 117.866 -0.486 RESID 36 (E): HA 4.358 4.358 4.095 0.263 RESID 36 (E): C 178.612 178.612 178.815 -0.203 RESID 36 (E): CA 59.145 59.145 58.806 0.340 RESID 36 (E): CB 29.301 29.301 28.945 0.356 RESID 36 (E): H 9.560 9.560 8.834 0.726 RESID 37 (D): N 118.596 118.596 120.789 -2.193 RESID 37 (D): HA 4.810 4.810 4.587 0.223 RESID 37 (D): C 177.993 177.993 177.594 0.399 RESID 37 (D): CA 56.474 56.474 56.193 0.281 RESID 37 (D): CB 41.411 41.411 41.345 0.066 RESID 37 (D): H 7.546 7.546 7.860 -0.314 RESID 38 (I): N 113.080 113.080 113.184 -0.104 RESID 38 (I): HA 4.663 4.663 4.561 0.102 RESID 38 (I): C 176.140 176.140 176.121 0.019 RESID 38 (I): CA 62.038 62.038 60.731 1.307 RESID 38 (I): CB 38.755 38.755 37.448 1.307 RESID 38 (I): H 7.725 7.725 7.392 0.333 RESID 39 (G): N 107.376 107.376 109.108 -1.732 RESID 39 (G): C 174.497 174.497 173.559 0.938 RESID 39 (G): CA 46.580 46.580 45.578 1.002 RESID 39 (G): H 7.736 7.736 7.733 0.003 RESID 40 (Y): N 121.883 121.883 119.848 2.035 RESID 40 (Y): HA 4.583 4.583 4.662 -0.079 RESID 40 (Y): C 174.479 174.479 174.667 -0.188 RESID 40 (Y): CA 58.153 58.153 57.923 0.230 RESID 40 (Y): CB 40.535 40.535 38.895 1.639 RESID 40 (Y): H 8.059 8.059 8.518 -0.459 RESID 41 (D): N 124.021 124.021 123.869 0.152 RESID 41 (D): HA 4.739 4.739 4.660 0.079 RESID 41 (D): C 175.831 175.831 177.475 -1.644 RESID 41 (D): CA 52.669 52.669 53.266 -0.597 RESID 41 (D): CB 42.015 42.015 43.215 -1.200 RESID 41 (D): H 7.992 7.992 8.181 -0.189 RESID 42 (S): N 114.198 114.198 115.536 -1.338 RESID 42 (S): HA 4.272 4.272 4.314 -0.042 RESID 42 (S): C 176.102 176.102 176.709 -0.607 RESID 42 (S): CA 60.657 60.657 60.951 -0.294 RESID 42 (S): CB 66.110 66.110 62.946 3.164 RESID 43 (L): N 124.254 124.254 121.517 2.737 RESID 43 (L): HA 4.269 4.269 4.177 0.092 RESID 43 (L): C 179.140 179.140 178.357 0.783 RESID 43 (L): CA 58.567 58.567 57.894 0.673 RESID 43 (L): CB 41.178 41.178 41.360 -0.182 RESID 43 (L): H 7.792 7.792 8.048 -0.256 RESID 44 (A): N 123.473 123.473 121.776 1.697 RESID 44 (A): HA 4.318 4.318 4.123 0.195 RESID 44 (A): C 181.903 181.903 180.073 1.830 RESID 44 (A): CA 55.068 55.068 55.053 0.015 RESID 44 (A): CB 18.556 18.556 18.088 0.468 RESID 44 (A): H 8.140 8.140 8.224 -0.084 RESID 45 (L): N 121.524 121.524 120.280 1.244 RESID 45 (L): HA 3.898 3.898 3.996 -0.098 RESID 45 (L): C 179.040 179.040 178.447 0.593 RESID 45 (L): CA 58.475 58.475 58.202 0.273 RESID 45 (L): CB 41.780 41.780 40.952 0.828 RESID 45 (L): H 8.442 8.442 8.183 0.259 RESID 46 (M): N 119.769 119.769 117.588 2.181 RESID 46 (M): HA 4.265 4.265 3.966 0.299 RESID 46 (M): C 180.609 180.609 178.614 1.995 RESID 46 (M): CA 58.853 58.853 59.645 -0.792 RESID 46 (M): CB 32.119 32.119 31.886 0.233 RESID 46 (M): H 8.234 8.234 7.408 0.826 RESID 47 (E): N 121.097 121.097 119.728 1.369 RESID 47 (E): HA 4.228 4.228 4.015 0.213 RESID 47 (E): C 179.333 179.333 179.513 -0.180 RESID 47 (E): CA 59.644 59.644 59.815 -0.171 RESID 47 (E): CB 28.977 28.977 29.256 -0.279 RESID 47 (E): H 8.517 8.517 8.577 -0.060 RESID 48 (T): N 118.834 118.834 116.176 2.658 RESID 48 (T): HA 3.961 3.961 4.092 -0.131 RESID 48 (T): C 176.348 176.348 176.516 -0.168 RESID 48 (T): CA 67.842 67.842 66.538 1.304 RESID 48 (T): CB 68.056 68.056 68.579 -0.523 RESID 48 (T): H 8.325 8.325 8.013 0.312 RESID 49 (A): N 123.924 123.924 123.419 0.505 RESID 49 (A): HA 3.926 3.926 4.007 -0.081 RESID 49 (A): C 178.608 178.608 179.410 -0.802 RESID 49 (A): CA 56.247 56.247 55.160 1.087 RESID 49 (A): CB 17.569 17.569 18.121 -0.552 RESID 49 (A): H 8.747 8.747 8.323 0.424 RESID 50 (A): N 119.691 119.691 121.091 -1.400 RESID 50 (A): HA 4.269 4.269 4.240 0.029 RESID 50 (A): C 181.310 181.310 179.320 1.990 RESID 50 (A): CA 55.422 55.422 54.699 0.723 RESID 50 (A): CB 18.171 18.171 18.469 -0.298 RESID 50 (A): H 8.245 8.245 8.664 -0.419 RESID 51 (R): N 119.913 119.913 119.558 0.355 RESID 51 (R): HA 4.247 4.247 4.062 0.185 RESID 51 (R): C 179.808 179.808 178.494 1.314 RESID 51 (R): CA 59.673 59.673 58.977 0.696 RESID 51 (R): CB 30.539 30.539 29.971 0.567 RESID 51 (R): H 8.129 8.129 7.621 0.508 RESID 52 (L): N 120.624 120.624 119.539 1.085 RESID 52 (L): HA 4.319 4.319 4.133 0.186 RESID 52 (L): C 179.192 179.192 179.363 -0.171 RESID 52 (L): CA 58.253 58.253 58.177 0.076 RESID 52 (L): CB 42.812 42.812 41.610 1.202 RESID 52 (L): H 8.423 8.423 8.071 0.352 RESID 53 (E): N 119.779 119.779 119.646 0.133 RESID 53 (E): HA 4.108 4.108 4.048 0.060 RESID 53 (E): C 179.388 179.388 179.724 -0.336 RESID 53 (E): CA 60.211 60.211 59.579 0.632 RESID 53 (E): CB 29.143 29.143 29.506 -0.363 RESID 53 (E): H 8.974 8.974 8.692 0.282 RESID 54 (S): N 113.169 113.169 115.368 -2.199 RESID 54 (S): HA 4.384 4.384 4.311 0.073 RESID 54 (S): C 176.953 176.953 175.688 1.265 RESID 54 (S): CA 61.279 61.279 61.152 0.127 RESID 54 (S): CB 63.402 63.402 63.123 0.279 RESID 54 (S): H 8.037 8.037 8.294 -0.257 RESID 55 (R): N 120.851 120.851 120.438 0.413 RESID 55 (R): HA 4.100 4.100 3.965 0.135 RESID 55 (R): C 177.905 177.905 177.801 0.104 RESID 55 (R): CA 58.949 58.949 58.312 0.637 RESID 55 (R): CB 30.896 30.896 30.575 0.321 RESID 55 (R): H 8.099 8.099 8.046 0.053 RESID 56 (Y): N 113.669 113.669 114.598 -0.929 RESID 56 (Y): HA 4.687 4.687 4.626 0.061 RESID 56 (Y): C 176.069 176.069 175.238 0.831 RESID 56 (Y): CA 59.055 59.055 57.827 1.228 RESID 56 (Y): CB 39.465 39.465 38.976 0.489 RESID 56 (Y): H 8.158 8.158 7.778 0.380 RESID 57 (G): N 109.856 109.856 110.079 -0.223 RESID 57 (G): C 174.642 174.642 174.628 0.014 RESID 57 (G): CA 47.476 47.476 45.588 1.888 RESID 57 (G): H 7.982 7.982 7.737 0.245 RESID 58 (V): N 112.572 112.572 113.930 -1.358 RESID 58 (V): HA 4.676 4.676 4.590 0.086 RESID 58 (V): C 174.069 174.069 174.426 -0.357 RESID 58 (V): CA 59.313 59.313 59.406 -0.093 RESID 58 (V): CB 34.744 34.744 34.199 0.545 RESID 58 (V): H 7.497 7.497 7.493 0.004 RESID 59 (S): N 117.179 117.179 114.810 2.369 RESID 59 (S): HA 4.846 4.846 4.926 -0.080 RESID 59 (S): C 173.699 173.699 173.200 0.499 RESID 59 (S): CA 57.401 57.401 57.957 -0.556 RESID 59 (S): CB 64.502 64.502 64.760 -0.258 RESID 59 (S): H 8.489 8.489 8.147 0.342 RESID 60 (I): N 125.858 125.858 126.675 -0.817 RESID 60 (I): HA 4.651 4.651 4.554 0.097 RESID 60 (I): CA 57.694 57.694 58.204 -0.510 RESID 60 (I): CB 40.500 40.500 39.768 0.732 RESID 60 (I): H 8.222 8.222 9.387 -1.165 RESID 61 (P): HA 4.530 4.530 4.493 0.037 RESID 61 (P): C 177.512 177.512 177.443 0.069 RESID 61 (P): CA 63.561 63.561 62.419 1.142 RESID 61 (P): CB 32.770 32.770 32.351 0.419 RESID 62 (D): N 123.459 123.459 123.546 -0.087 RESID 62 (D): HA 4.449 4.449 4.176 0.273 RESID 62 (D): C 177.284 177.284 178.049 -0.765 RESID 62 (D): CA 57.112 57.112 57.685 -0.573 RESID 62 (D): CB 40.740 40.740 40.609 0.131 RESID 62 (D): H 8.831 8.831 8.760 0.071 RESID 63 (D): N 116.794 116.794 119.001 -2.207 RESID 63 (D): HA 4.529 4.529 4.387 0.142 RESID 63 (D): C 177.294 177.294 177.804 -0.510 RESID 63 (D): CA 54.956 54.956 56.697 -1.741 RESID 63 (D): CB 39.687 39.687 40.828 -1.141 RESID 63 (D): H 8.617 8.617 8.480 0.137 RESID 64 (V): N 119.209 119.209 118.722 0.487 RESID 64 (V): HA 3.812 3.812 3.843 -0.031 RESID 64 (V): C 177.556 177.556 178.387 -0.831 RESID 64 (V): CA 65.179 65.179 64.659 0.520 RESID 64 (V): CB 32.413 32.413 31.497 0.916 RESID 64 (V): H 7.407 7.407 7.479 -0.072 RESID 65 (A): N 122.418 122.418 124.491 -2.073 RESID 65 (A): HA 3.987 3.987 3.997 -0.010 RESID 65 (A): C 177.994 177.994 179.144 -1.150 RESID 65 (A): CA 54.842 54.842 54.978 -0.136 RESID 65 (A): CB 18.522 18.522 18.313 0.209 RESID 65 (A): H 8.246 8.246 8.005 0.241 RESID 66 (G): N 100.378 100.378 103.261 -2.883 RESID 66 (G): C 174.387 174.387 175.129 -0.742 RESID 66 (G): CA 46.015 46.015 45.109 0.906 RESID 66 (G): H 8.021 8.021 7.786 0.235 RESID 67 (R): N 116.838 116.838 119.397 -2.559 RESID 67 (R): HA 4.623 4.623 4.542 0.081 RESID 67 (R): C 176.509 176.509 176.005 0.504 RESID 67 (R): CA 55.883 55.883 55.149 0.734 RESID 67 (R): CB 31.911 31.911 30.788 1.123 RESID 67 (R): H 7.483 7.483 7.611 -0.128 RESID 68 (V): N 114.649 114.649 115.599 -0.950 RESID 68 (V): HA 4.468 4.468 4.318 0.150 RESID 68 (V): C 175.192 175.192 175.383 -0.191 RESID 68 (V): CA 61.819 61.819 60.586 1.233 RESID 68 (V): CB 33.624 33.624 33.572 0.052 RESID 68 (V): H 7.284 7.284 7.477 -0.193 RESID 69 (D): N 120.972 120.972 119.844 1.128 RESID 69 (D): HA 5.264 5.264 4.951 0.313 RESID 69 (D): C 176.970 176.970 175.251 1.719 RESID 69 (D): CA 55.811 55.811 55.038 0.774 RESID 69 (D): CB 44.441 44.441 43.703 0.738 RESID 69 (D): H 9.167 9.167 8.791 0.376 RESID 70 (T): N 108.311 108.311 113.337 -5.026 RESID 70 (T): HA 4.939 4.939 5.249 -0.310 RESID 70 (T): CA 57.823 57.823 58.648 -0.825 RESID 70 (T): CB 71.412 71.412 70.570 0.842 RESID 70 (T): H 7.477 7.477 8.799 -1.322 RESID 71 (P): HA 4.235 4.235 4.065 0.170 RESID 71 (P): C 177.422 177.422 177.831 -0.409 RESID 71 (P): CA 66.002 66.002 65.428 0.574 RESID 71 (P): CB 32.686 32.686 31.370 1.316 RESID 72 (R): N 117.972 117.972 117.534 0.438 RESID 72 (R): HA 3.609 3.609 3.934 -0.325 RESID 72 (R): C 177.616 177.616 178.358 -0.742 RESID 72 (R): CA 60.243 60.243 59.501 0.742 RESID 72 (R): CB 30.524 30.524 29.194 1.330 RESID 72 (R): H 9.016 9.016 7.924 1.092 RESID 73 (E): N 116.790 116.790 120.692 -3.902 RESID 73 (E): HA 4.242 4.242 4.081 0.161 RESID 73 (E): C 180.200 180.200 179.001 1.199 RESID 73 (E): CA 59.226 59.226 59.009 0.217 RESID 73 (E): CB 30.069 30.069 29.428 0.641 RESID 73 (E): H 7.838 7.838 7.687 0.151 RESID 74 (L): N 120.656 120.656 121.434 -0.778 RESID 74 (L): HA 4.313 4.313 4.156 0.157 RESID 74 (L): C 177.023 177.023 178.947 -1.924 RESID 74 (L): CA 58.179 58.179 57.791 0.388 RESID 74 (L): CB 42.292 42.292 41.704 0.588 RESID 74 (L): H 7.703 7.703 7.523 0.180 RESID 75 (L): N 121.434 121.434 119.940 1.494 RESID 75 (L): HA 3.894 3.894 4.003 -0.109 RESID 75 (L): C 178.169 178.169 177.877 0.292 RESID 75 (L): CA 58.562 58.562 58.369 0.193 RESID 75 (L): CB 42.408 42.408 41.577 0.831 RESID 75 (L): H 8.743 8.743 8.703 0.040 RESID 76 (D): N 117.849 117.849 119.210 -1.361 RESID 76 (D): HA 4.488 4.488 4.595 -0.107 RESID 76 (D): C 180.127 180.127 178.484 1.643 RESID 76 (D): CA 57.487 57.487 57.239 0.249 RESID 76 (D): CB 40.085 40.085 40.863 -0.778 RESID 76 (D): H 8.711 8.711 7.905 0.806 RESID 77 (L): N 123.252 123.252 120.906 2.346 RESID 77 (L): HA 4.303 4.303 3.964 0.339 RESID 77 (L): C 180.621 180.621 179.075 1.546 RESID 77 (L): CA 58.439 58.439 58.089 0.350 RESID 77 (L): CB 42.905 42.905 41.800 1.105 RESID 77 (L): H 8.009 8.009 8.049 -0.040 RESID 78 (I): N 120.216 120.216 119.713 0.503 RESID 78 (I): HA 3.750 3.750 3.578 0.172 RESID 78 (I): C 177.713 177.713 178.143 -0.430 RESID 78 (I): CA 64.757 64.757 64.159 0.598 RESID 78 (I): CB 37.402 37.402 36.470 0.932 RESID 78 (I): H 8.294 8.294 8.127 0.167 RESID 79 (N): N 118.191 118.191 118.968 -0.777 RESID 79 (N): HA 4.912 4.912 4.211 0.701 RESID 79 (N): C 179.524 179.524 177.907 1.617 RESID 79 (N): CA 55.473 55.473 56.585 -1.112 RESID 79 (N): CB 37.331 37.331 38.151 -0.820 RESID 79 (N): H 8.887 8.887 8.725 0.162 RESID 80 (G): N 110.387 110.387 107.715 2.672 RESID 80 (G): C 175.783 175.783 175.459 0.324 RESID 80 (G): CA 47.166 47.166 46.858 0.308 RESID 80 (G): H 8.436 8.436 8.364 0.072 RESID 81 (A): N 124.420 124.420 124.170 0.250 RESID 81 (A): HA 4.460 4.460 4.182 0.278 RESID 81 (A): C 179.892 179.892 179.646 0.246 RESID 81 (A): CA 54.389 54.389 54.602 -0.214 RESID 81 (A): CB 18.824 18.824 18.484 0.340 RESID 81 (A): H 7.606 7.606 8.115 -0.509 RESID 82 (L): N 120.239 120.239 120.114 0.125 RESID 82 (L): HA 4.214 4.214 4.092 0.122 RESID 82 (L): C 178.884 178.884 178.053 0.831 RESID 82 (L): CA 57.098 57.098 57.329 -0.231 RESID 82 (L): CB 42.739 42.739 41.829 0.910 RESID 82 (L): H 8.285 8.285 8.266 0.019 RESID 83 (A): N 121.614 121.614 121.634 -0.020 RESID 83 (A): HA 4.299 4.299 4.026 0.273 RESID 83 (A): C 178.788 178.788 179.503 -0.715 RESID 83 (A): CA 54.049 54.049 55.040 -0.991 RESID 83 (A): CB 18.944 18.944 18.154 0.790 RESID 83 (A): H 7.973 7.973 8.092 -0.119 RESID 84 (E): N 117.412 117.412 117.414 -0.002 RESID 84 (E): HA 4.385 4.385 4.326 0.059 RESID 84 (E): C 176.406 176.406 177.494 -1.088 RESID 84 (E): CA 56.872 56.872 57.194 -0.322 RESID 84 (E): CB 29.773 29.773 29.851 -0.078 RESID 84 (E): H 7.753 7.753 8.038 -0.285 RESID 85 (A): N 124.256 124.256 121.027 3.229 RESID 85 (A): HA 4.471 4.471 4.390 0.081 RESID 85 (A): C 176.625 176.625 177.093 -0.468 RESID 85 (A): CA 52.679 52.679 52.503 0.176 RESID 85 (A): CB 19.702 19.702 20.001 -0.299 RESID 85 (A): H 7.832 7.832 7.539 0.293 N HA C CA CB H RESID 3 (T): 3.190 -0.053 0.037 0.553 0.644 0.700 RESID 4 (L): -3.872 0.162 1.005 -0.199 0.501 -0.057 RESID 5 (L): -4.118 0.378 1.901 0.555 2.050 1.032 RESID 6 (T): -1.038 0.007 0.652 -0.037 1.579 0.269 RESID 7 (T): -0.043 -0.052 -0.074 -0.352 0.176 0.301 RESID 8 (D): -0.300 0.207 0.477 -0.140 0.719 -0.486 RESID 9 (D): 0.215 0.185 0.841 0.396 0.893 -0.237 RESID 10 (L): 0.692 0.157 -0.650 0.184 0.074 -0.325 RESID 11 (R): 0.969 -0.143 -0.636 0.985 1.004 0.309 RESID 12 (R): -2.411 0.028 -0.012 0.171 0.739 0.184 RESID 13 (A): -1.955 0.064 0.430 0.385 0.281 0.135 RESID 14 (L): -0.051 0.234 1.509 0.511 0.060 -0.033 RESID 15 (V): 0.995 0.307 0.585 -0.668 0.529 0.442 RESID 16 (E): 0.110 0.226 -0.056 -0.069 0.310 0.496 RESID 17 (S): -0.126 0.235 -0.290 0.275 1.011 -0.180 RESID 18 (A): -0.628 0.058 1.126 1.328 2.152 0.253 RESID 19 (G): -2.660 ----- 0.070 0.222 ----- 0.384 RESID 20 (E): -1.244 -0.091 1.341 1.349 1.004 -0.007 RESID 21 (T): -2.536 0.161 1.899 -0.255 -0.269 0.115 RESID 22 (D): -0.140 0.036 0.873 0.640 -0.372 -0.007 RESID 23 (G): -3.810 ----- 0.155 0.868 ----- -0.025 RESID 24 (T): -0.447 0.082 -0.243 1.263 -0.080 0.455 RESID 25 (D): 4.467 -0.023 -0.625 0.689 -1.057 0.129 RESID 26 (L): -3.611 -0.080 0.628 0.390 0.484 0.099 RESID 27 (S): -0.715 -0.310 0.356 0.834 0.561 0.599 RESID 28 (G): -3.886 ----- 1.034 0.869 ----- 0.101 RESID 29 (D): -0.057 0.079 0.931 0.834 -0.451 0.156 RESID 30 (F): 0.863 0.130 0.843 0.144 1.814 0.091 RESID 31 (L): -1.701 -0.480 -0.180 1.843 -0.137 0.242 RESID 32 (D): -5.512 0.520 -0.051 -0.964 0.222 -0.208 RESID 33 (L): 1.516 -0.147 -0.466 -0.091 -1.146 -0.162 RESID 34 (R): -2.273 0.127 1.851 0.508 -1.241 0.369 RESID 35 (F): 1.596 0.254 0.978 -0.136 -0.798 -0.445 RESID 36 (E): -0.486 0.263 -0.203 0.340 0.356 0.726 RESID 37 (D): -2.193 0.223 0.399 0.281 0.066 -0.314 RESID 38 (I): -0.104 0.102 0.019 1.307 1.307 0.333 RESID 39 (G): -1.732 ----- 0.938 1.002 ----- 0.003 RESID 40 (Y): 2.035 -0.079 -0.188 0.230 1.639 -0.459 RESID 41 (D): 0.152 0.079 -1.644 -0.597 -1.200 -0.189 RESID 42 (S): -1.338 -0.042 -0.607 -0.294 3.164 ----- RESID 43 (L): 2.737 0.092 0.783 0.673 -0.182 -0.256 RESID 44 (A): 1.697 0.195 1.830 0.015 0.468 -0.084 RESID 45 (L): 1.244 -0.098 0.593 0.273 0.828 0.259 RESID 46 (M): 2.181 0.299 1.995 -0.792 0.233 0.826 RESID 47 (E): 1.369 0.213 -0.180 -0.171 -0.279 -0.060 RESID 48 (T): 2.658 -0.131 -0.168 1.304 -0.523 0.312 RESID 49 (A): 0.505 -0.081 -0.802 1.087 -0.552 0.424 RESID 50 (A): -1.400 0.029 1.990 0.723 -0.298 -0.419 RESID 51 (R): 0.355 0.185 1.314 0.696 0.567 0.508 RESID 52 (L): 1.085 0.186 -0.171 0.076 1.202 0.352 RESID 53 (E): 0.133 0.060 -0.336 0.632 -0.363 0.282 RESID 54 (S): -2.199 0.073 1.265 0.127 0.279 -0.257 RESID 55 (R): 0.413 0.135 0.104 0.637 0.321 0.053 RESID 56 (Y): -0.929 0.061 0.831 1.228 0.489 0.380 RESID 57 (G): -0.223 ----- 0.014 1.888 ----- 0.245 RESID 58 (V): -1.358 0.086 -0.357 -0.093 0.545 0.004 RESID 59 (S): 2.369 -0.080 0.499 -0.556 -0.258 0.342 RESID 60 (I): -0.817 0.097 ----- -0.510 0.732 -1.165 RESID 61 (P): ----- 0.037 0.069 1.142 0.419 ----- RESID 62 (D): -0.087 0.273 -0.765 -0.573 0.131 0.071 RESID 63 (D): -2.207 0.142 -0.510 -1.741 -1.141 0.137 RESID 64 (V): 0.487 -0.031 -0.831 0.520 0.916 -0.072 RESID 65 (A): -2.073 -0.010 -1.150 -0.136 0.209 0.241 RESID 66 (G): -2.883 ----- -0.742 0.906 ----- 0.235 RESID 67 (R): -2.559 0.081 0.504 0.734 1.123 -0.128 RESID 68 (V): -0.950 0.150 -0.191 1.233 0.052 -0.193 RESID 69 (D): 1.128 0.313 1.719 0.774 0.738 0.376 RESID 70 (T): -5.026 -0.310 ----- -0.825 0.842 -1.322 RESID 71 (P): ----- 0.170 -0.409 0.574 1.316 ----- RESID 72 (R): 0.438 -0.325 -0.742 0.742 1.330 1.092 RESID 73 (E): -3.902 0.161 1.199 0.217 0.641 0.151 RESID 74 (L): -0.778 0.157 -1.924 0.388 0.588 0.180 RESID 75 (L): 1.494 -0.109 0.292 0.193 0.831 0.040 RESID 76 (D): -1.361 -0.107 1.643 0.249 -0.778 0.806 RESID 77 (L): 2.346 0.339 1.546 0.350 1.105 -0.040 RESID 78 (I): 0.503 0.172 -0.430 0.598 0.932 0.167 RESID 79 (N): -0.777 0.701 1.617 -1.112 -0.820 0.162 RESID 80 (G): 2.672 ----- 0.324 0.308 ----- 0.072 RESID 81 (A): 0.250 0.278 0.246 -0.214 0.340 -0.509 RESID 82 (L): 0.125 0.122 0.831 -0.231 0.910 0.019 RESID 83 (A): -0.020 0.273 -0.715 -0.991 0.790 -0.119 RESID 84 (E): -0.002 0.059 -1.088 -0.322 -0.078 -0.285 RESID 85 (A): 3.229 0.081 -0.468 0.176 -0.299 0.293 DATA CS_STAT_INFO N RMS: 2.022 ppm Count: 81 Average Difference: 0.399 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 91 Average Difference: -0.116 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 82 Average Difference: -0.251 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 0.775 ppm Count: 84 Average Difference: -0.274 +/- 0.729 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 77 Average Difference: -0.417 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 80 Average Difference: -0.099 +/- 0.394 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.872 -0.593 RESID 2 (A): C 173.785 173.785 177.340 -3.555 RESID 2 (A): CA 52.136 52.136 51.312 0.824 RESID 2 (A): CB 20.083 20.083 20.469 -0.386 RESID 3 (T): N 117.799 117.799 114.260 3.539 RESID 3 (T): HA 4.398 4.398 4.242 0.156 RESID 3 (T): C 172.979 172.979 174.701 -1.722 RESID 3 (T): CA 62.907 62.907 62.267 0.640 RESID 3 (T): CB 70.082 70.082 68.902 1.180 RESID 3 (T): H 8.703 8.703 8.438 0.265 RESID 4 (L): N 124.656 124.656 128.784 -4.128 RESID 4 (L): HA 4.373 4.373 4.141 0.233 RESID 4 (L): C 177.215 177.215 175.939 1.276 RESID 4 (L): CA 54.852 54.852 55.512 -0.660 RESID 4 (L): CB 42.864 42.864 42.906 -0.042 RESID 4 (L): H 8.155 8.155 8.382 -0.227 RESID 5 (L): N 124.772 124.772 127.210 -2.438 RESID 5 (L): HA 4.530 4.530 4.425 0.105 RESID 5 (L): C 177.915 177.915 177.097 0.818 RESID 5 (L): CA 55.564 55.564 55.143 0.421 RESID 5 (L): CB 42.806 42.806 42.239 0.567 RESID 5 (L): H 9.421 9.421 8.798 0.623 RESID 6 (T): N 115.077 115.077 115.719 -0.642 RESID 6 (T): HA 4.745 4.745 4.709 0.036 RESID 6 (T): C 175.958 175.958 175.615 0.343 RESID 6 (T): CA 60.159 60.159 60.437 -0.278 RESID 6 (T): CB 72.442 72.442 70.567 1.875 RESID 6 (T): H 9.006 9.006 9.246 -0.240 RESID 7 (T): N 115.895 115.895 114.910 0.985 RESID 7 (T): HA 3.867 3.867 4.004 -0.137 RESID 7 (T): C 176.622 176.622 176.444 0.178 RESID 7 (T): CA 67.331 67.331 66.427 0.904 RESID 7 (T): CB 68.496 68.496 68.536 -0.040 RESID 7 (T): H 8.864 8.864 8.425 0.439 RESID 8 (D): N 120.253 120.253 121.046 -0.793 RESID 8 (D): HA 4.629 4.629 4.640 -0.011 RESID 8 (D): C 178.593 178.593 177.761 0.832 RESID 8 (D): CA 57.740 57.740 57.772 -0.032 RESID 8 (D): CB 41.273 41.273 40.894 0.379 RESID 8 (D): H 8.289 8.289 7.751 0.538 RESID 9 (D): N 120.653 120.653 120.900 -0.247 RESID 9 (D): HA 4.560 4.560 4.468 0.092 RESID 9 (D): C 179.465 179.465 178.429 1.036 RESID 9 (D): CA 57.608 57.608 57.609 -0.001 RESID 9 (D): CB 41.559 41.559 41.003 0.556 RESID 9 (D): H 7.916 7.916 7.779 0.137 RESID 10 (L): N 121.585 121.585 121.011 0.574 RESID 10 (L): HA 4.216 4.216 4.188 0.028 RESID 10 (L): C 177.517 177.517 178.023 -0.506 RESID 10 (L): CA 58.031 58.031 57.274 0.757 RESID 10 (L): CB 42.146 42.146 42.061 0.085 RESID 10 (L): H 8.086 8.086 7.680 0.406 RESID 11 (R): N 120.099 120.099 119.633 0.466 RESID 11 (R): HA 3.514 3.514 3.708 -0.194 RESID 11 (R): C 177.769 177.769 178.398 -0.629 RESID 11 (R): CA 60.715 60.715 60.249 0.466 RESID 11 (R): CB 30.775 30.775 30.194 0.581 RESID 11 (R): H 8.852 8.852 8.443 0.409 RESID 12 (R): N 115.840 115.840 118.316 -2.476 RESID 12 (R): HA 4.032 4.032 3.996 0.036 RESID 12 (R): C 178.492 178.492 178.643 -0.151 RESID 12 (R): CA 59.592 59.592 59.276 0.316 RESID 12 (R): CB 30.583 30.583 30.062 0.521 RESID 12 (R): H 7.996 7.996 7.963 0.033 RESID 13 (A): N 120.184 120.184 122.212 -2.028 RESID 13 (A): HA 4.401 4.401 4.425 -0.024 RESID 13 (A): C 180.114 180.114 180.209 -0.095 RESID 13 (A): CA 54.938 54.938 54.554 0.384 RESID 13 (A): CB 18.756 18.756 18.707 0.049 RESID 13 (A): H 7.705 7.705 7.557 0.148 RESID 14 (L): N 119.427 119.427 121.361 -1.934 RESID 14 (L): HA 4.424 4.424 4.327 0.097 RESID 14 (L): C 179.766 179.766 179.268 0.498 RESID 14 (L): CA 57.568 57.568 57.811 -0.243 RESID 14 (L): CB 42.039 42.039 42.065 -0.026 RESID 14 (L): H 8.424 8.424 8.657 -0.233 RESID 15 (V): N 121.004 121.004 119.213 1.791 RESID 15 (V): HA 3.920 3.920 3.614 0.306 RESID 15 (V): C 179.014 179.014 178.923 0.091 RESID 15 (V): CA 66.259 66.259 66.962 -0.703 RESID 15 (V): CB 32.137 32.137 31.640 0.497 RESID 15 (V): H 8.519 8.519 7.995 0.524 RESID 16 (E): N 119.984 119.984 118.784 1.200 RESID 16 (E): HA 4.206 4.206 3.995 0.211 RESID 16 (E): C 178.547 178.547 178.086 0.461 RESID 16 (E): CA 59.042 59.042 59.375 -0.333 RESID 16 (E): CB 29.692 29.692 29.634 0.058 RESID 16 (E): H 8.218 8.218 7.983 0.235 RESID 17 (S): N 113.928 113.928 111.651 2.277 RESID 17 (S): HA 4.577 4.577 4.343 0.234 RESID 17 (S): C 174.273 174.273 174.438 -0.165 RESID 17 (S): CA 59.940 59.940 59.403 0.537 RESID 17 (S): CB 64.378 64.378 63.610 0.768 RESID 17 (S): H 7.798 7.798 8.119 -0.321 RESID 18 (A): N 123.357 123.357 125.434 -2.077 RESID 18 (A): HA 4.347 4.347 4.127 0.220 RESID 18 (A): C 178.292 178.292 177.487 0.805 RESID 18 (A): CA 52.991 52.991 51.193 1.798 RESID 18 (A): CB 19.965 19.965 18.078 1.887 RESID 18 (A): H 7.813 7.813 7.119 0.694 RESID 19 (G): N 107.711 107.711 110.829 -3.118 RESID 19 (G): C 174.440 174.440 175.288 -0.848 RESID 19 (G): CA 45.650 45.650 47.115 -1.465 RESID 19 (G): H 8.256 8.256 7.955 0.301 RESID 20 (E): N 120.763 120.763 118.169 2.594 RESID 20 (E): HA 4.477 4.477 4.405 0.072 RESID 20 (E): C 176.905 176.905 175.252 1.653 RESID 20 (E): CA 56.896 56.896 55.906 0.990 RESID 20 (E): CB 30.160 30.160 30.542 -0.382 RESID 20 (E): H 8.508 8.508 8.261 0.247 RESID 21 (T): N 114.316 114.316 113.377 0.939 RESID 21 (T): HA 4.529 4.529 4.460 0.069 RESID 21 (T): C 174.564 174.564 174.052 0.512 RESID 21 (T): CA 61.942 61.942 62.456 -0.514 RESID 21 (T): CB 70.323 70.323 68.618 1.705 RESID 21 (T): H 8.258 8.258 7.748 0.510 RESID 22 (D): N 122.479 122.479 118.911 3.568 RESID 22 (D): HA 4.728 4.728 4.595 0.133 RESID 22 (D): C 176.913 176.913 176.598 0.315 RESID 22 (D): CA 54.806 54.806 53.724 1.082 RESID 22 (D): CB 41.144 41.144 40.284 0.860 RESID 22 (D): H 8.506 8.506 7.920 0.586 RESID 23 (G): N 109.608 109.608 107.798 1.810 RESID 23 (G): C 174.806 174.806 174.200 0.606 RESID 23 (G): CA 45.969 45.969 44.891 1.078 RESID 23 (G): H 8.503 8.503 7.991 0.512 RESID 24 (T): N 116.205 116.205 112.599 3.606 RESID 24 (T): HA 4.333 4.333 4.698 -0.365 RESID 24 (T): C 174.247 174.247 173.755 0.492 RESID 24 (T): CA 63.240 63.240 60.280 2.960 RESID 24 (T): CB 70.056 70.056 70.823 -0.767 RESID 24 (T): H 8.152 8.152 7.419 0.733 RESID 25 (D): N 124.096 124.096 121.558 2.538 RESID 25 (D): HA 4.718 4.718 4.765 -0.047 RESID 25 (D): C 176.223 176.223 175.721 0.502 RESID 25 (D): CA 54.536 54.536 54.066 0.470 RESID 25 (D): CB 41.163 41.163 40.678 0.485 RESID 25 (D): H 8.620 8.620 8.516 0.104 RESID 26 (L): N 123.934 123.934 122.021 1.913 RESID 26 (L): HA 4.365 4.365 4.187 0.178 RESID 26 (L): C 176.356 176.356 175.354 1.002 RESID 26 (L): CA 54.374 54.374 54.455 -0.081 RESID 26 (L): CB 41.235 41.235 39.957 1.278 RESID 26 (L): H 8.482 8.482 7.926 0.556 RESID 27 (S): N 115.330 115.330 114.430 0.900 RESID 27 (S): HA 4.300 4.300 4.450 -0.150 RESID 27 (S): C 175.077 175.077 174.522 0.555 RESID 27 (S): CA 59.917 59.917 57.328 2.589 RESID 27 (S): CB 64.229 64.229 64.221 0.008 RESID 27 (S): H 8.214 8.214 7.815 0.399 RESID 28 (G): N 111.630 111.630 115.189 -3.559 RESID 28 (G): C 174.303 174.303 173.897 0.406 RESID 28 (G): CA 45.500 45.500 44.921 0.579 RESID 28 (G): H 8.592 8.592 8.763 -0.171 RESID 29 (D): N 123.552 123.552 125.434 -1.882 RESID 29 (D): HA 4.851 4.851 4.839 0.012 RESID 29 (D): C 176.494 176.494 176.322 0.172 RESID 29 (D): CA 54.312 54.312 53.679 0.633 RESID 29 (D): CB 39.771 39.771 39.782 -0.011 RESID 29 (D): H 8.690 8.690 8.782 -0.092 RESID 30 (F): N 122.578 122.578 119.789 2.789 RESID 30 (F): HA 4.764 4.764 4.802 -0.038 RESID 30 (F): C 175.529 175.529 175.760 -0.231 RESID 30 (F): CA 57.493 57.493 56.376 1.117 RESID 30 (F): CB 40.639 40.639 38.999 1.640 RESID 30 (F): H 8.076 8.076 7.529 0.547 RESID 31 (L): N 119.188 119.188 122.035 -2.847 RESID 31 (L): HA 3.302 3.302 3.625 -0.323 RESID 31 (L): C 176.503 176.503 177.207 -0.704 RESID 31 (L): CA 57.940 57.940 56.284 1.656 RESID 31 (L): CB 42.218 42.218 41.820 0.398 RESID 31 (L): H 7.535 7.535 7.587 -0.052 RESID 32 (D): N 112.101 112.101 115.875 -3.774 RESID 32 (D): HA 5.047 5.047 4.482 0.565 RESID 32 (D): C 176.064 176.064 175.953 0.111 RESID 32 (D): CA 53.755 53.755 54.672 -0.917 RESID 32 (D): CB 41.824 41.824 41.321 0.503 RESID 32 (D): H 8.087 8.087 8.218 -0.131 RESID 33 (L): N 122.380 122.380 121.998 0.382 RESID 33 (L): HA 4.309 4.309 4.296 0.013 RESID 33 (L): C 174.879 174.879 175.780 -0.901 RESID 33 (L): CA 54.566 54.566 55.014 -0.448 RESID 33 (L): CB 42.528 42.528 42.708 -0.180 RESID 33 (L): H 7.222 7.222 7.315 -0.093 RESID 34 (R): N 116.439 116.439 124.175 -7.736 RESID 34 (R): HA 4.725 4.725 4.456 0.269 RESID 34 (R): C 179.778 179.778 177.304 2.474 RESID 34 (R): CA 55.536 55.536 55.596 -0.060 RESID 34 (R): CB 30.173 30.173 31.239 -1.066 RESID 34 (R): H 8.487 8.487 8.049 0.438 RESID 35 (F): N 123.548 123.548 121.351 2.197 RESID 35 (F): HA 4.385 4.385 4.106 0.279 RESID 35 (F): C 178.776 178.776 177.557 1.219 RESID 35 (F): CA 63.121 63.121 62.623 0.498 RESID 35 (F): CB 37.967 37.967 38.449 -0.482 RESID 35 (F): H 8.455 8.455 8.366 0.089 RESID 36 (E): N 117.380 117.380 118.350 -0.970 RESID 36 (E): HA 4.358 4.358 4.038 0.320 RESID 36 (E): C 178.612 178.612 177.916 0.696 RESID 36 (E): CA 59.145 59.145 59.156 -0.011 RESID 36 (E): CB 29.301 29.301 29.400 -0.099 RESID 36 (E): H 9.560 9.560 8.630 0.930 RESID 37 (D): N 118.596 118.596 118.052 0.544 RESID 37 (D): HA 4.810 4.810 4.624 0.186 RESID 37 (D): C 177.993 177.993 177.950 0.043 RESID 37 (D): CA 56.474 56.474 55.534 0.940 RESID 37 (D): CB 41.411 41.411 41.323 0.088 RESID 37 (D): H 7.546 7.546 7.767 -0.221 RESID 38 (I): N 113.080 113.080 114.061 -0.981 RESID 38 (I): HA 4.663 4.663 4.343 0.320 RESID 38 (I): C 176.140 176.140 176.560 -0.420 RESID 38 (I): CA 62.038 62.038 60.964 1.074 RESID 38 (I): CB 38.755 38.755 37.425 1.330 RESID 38 (I): H 7.725 7.725 7.450 0.275 RESID 39 (G): N 107.376 107.376 108.889 -1.513 RESID 39 (G): C 174.497 174.497 174.571 -0.074 RESID 39 (G): CA 46.580 46.580 45.810 0.770 RESID 39 (G): H 7.736 7.736 7.614 0.122 RESID 40 (Y): N 121.883 121.883 120.754 1.129 RESID 40 (Y): HA 4.583 4.583 4.504 0.079 RESID 40 (Y): C 174.479 174.479 175.353 -0.874 RESID 40 (Y): CA 58.153 58.153 58.869 -0.716 RESID 40 (Y): CB 40.535 40.535 38.459 2.076 RESID 40 (Y): H 8.059 8.059 8.275 -0.216 RESID 41 (D): N 124.021 124.021 123.957 0.064 RESID 41 (D): HA 4.739 4.739 4.906 -0.167 RESID 41 (D): C 175.831 175.831 177.031 -1.200 RESID 41 (D): CA 52.669 52.669 53.591 -0.922 RESID 41 (D): CB 42.015 42.015 43.269 -1.254 RESID 41 (D): H 7.992 7.992 8.352 -0.360 RESID 42 (S): N 114.198 114.198 116.366 -2.168 RESID 42 (S): HA 4.272 4.272 4.164 0.108 RESID 42 (S): C 176.102 176.102 176.909 -0.807 RESID 42 (S): CA 60.657 60.657 61.708 -1.050 RESID 42 (S): CB 66.110 66.110 62.760 3.350 RESID 43 (L): N 124.254 124.254 121.855 2.399 RESID 43 (L): HA 4.269 4.269 4.059 0.210 RESID 43 (L): C 179.140 179.140 179.094 0.046 RESID 43 (L): CA 58.567 58.567 57.586 0.982 RESID 43 (L): CB 41.178 41.178 40.867 0.311 RESID 43 (L): H 7.792 7.792 8.098 -0.306 RESID 44 (A): N 123.473 123.473 121.134 2.339 RESID 44 (A): HA 4.318 4.318 4.083 0.235 RESID 44 (A): C 181.903 181.903 180.235 1.668 RESID 44 (A): CA 55.068 55.068 54.891 0.177 RESID 44 (A): CB 18.556 18.556 18.321 0.235 RESID 44 (A): H 8.140 8.140 8.126 0.014 RESID 45 (L): N 121.524 121.524 120.405 1.119 RESID 45 (L): HA 3.898 3.898 4.195 -0.297 RESID 45 (L): C 179.040 179.040 178.645 0.395 RESID 45 (L): CA 58.475 58.475 57.656 0.820 RESID 45 (L): CB 41.780 41.780 41.109 0.671 RESID 45 (L): H 8.442 8.442 8.177 0.265 RESID 46 (M): N 119.769 119.769 118.134 1.635 RESID 46 (M): HA 4.265 4.265 4.033 0.232 RESID 46 (M): C 180.609 180.609 178.837 1.772 RESID 46 (M): CA 58.853 58.853 59.868 -1.015 RESID 46 (M): CB 32.119 32.119 32.178 -0.059 RESID 46 (M): H 8.234 8.234 7.874 0.360 RESID 47 (E): N 121.097 121.097 117.780 3.317 RESID 47 (E): HA 4.228 4.228 4.087 0.141 RESID 47 (E): C 179.333 179.333 177.914 1.419 RESID 47 (E): CA 59.644 59.644 58.912 0.732 RESID 47 (E): CB 28.977 28.977 29.459 -0.482 RESID 47 (E): H 8.517 8.517 8.241 0.276 RESID 48 (T): N 118.834 118.834 114.509 4.325 RESID 48 (T): HA 3.961 3.961 4.330 -0.369 RESID 48 (T): C 176.348 176.348 175.691 0.657 RESID 48 (T): CA 67.842 67.842 65.368 2.474 RESID 48 (T): CB 68.056 68.056 69.526 -1.470 RESID 48 (T): H 8.325 8.325 7.298 1.027 RESID 49 (A): N 123.924 123.924 123.723 0.201 RESID 49 (A): HA 3.926 3.926 4.107 -0.181 RESID 49 (A): C 178.608 178.608 179.405 -0.797 RESID 49 (A): CA 56.247 56.247 55.208 1.039 RESID 49 (A): CB 17.569 17.569 18.242 -0.673 RESID 49 (A): H 8.747 8.747 8.537 0.210 RESID 50 (A): N 119.691 119.691 119.652 0.039 RESID 50 (A): HA 4.269 4.269 4.402 -0.133 RESID 50 (A): C 181.310 181.310 179.227 2.083 RESID 50 (A): CA 55.422 55.422 54.392 1.030 RESID 50 (A): CB 18.171 18.171 18.411 -0.240 RESID 50 (A): H 8.245 8.245 8.465 -0.220 RESID 51 (R): N 119.913 119.913 117.752 2.161 RESID 51 (R): HA 4.247 4.247 4.256 -0.009 RESID 51 (R): C 179.808 179.808 178.265 1.543 RESID 51 (R): CA 59.673 59.673 58.383 1.290 RESID 51 (R): CB 30.539 30.539 29.851 0.688 RESID 51 (R): H 8.129 8.129 7.851 0.278 RESID 52 (L): N 120.624 120.624 120.224 0.400 RESID 52 (L): HA 4.319 4.319 4.437 -0.118 RESID 52 (L): C 179.192 179.192 178.615 0.577 RESID 52 (L): CA 58.253 58.253 57.563 0.690 RESID 52 (L): CB 42.812 42.812 42.035 0.777 RESID 52 (L): H 8.423 8.423 7.754 0.669 RESID 53 (E): N 119.779 119.779 119.977 -0.198 RESID 53 (E): HA 4.108 4.108 3.950 0.158 RESID 53 (E): C 179.388 179.388 179.676 -0.288 RESID 53 (E): CA 60.211 60.211 60.038 0.172 RESID 53 (E): CB 29.143 29.143 29.455 -0.312 RESID 53 (E): H 8.974 8.974 8.795 0.179 RESID 54 (S): N 113.169 113.169 114.750 -1.581 RESID 54 (S): HA 4.384 4.384 4.200 0.183 RESID 54 (S): C 176.953 176.953 175.947 1.006 RESID 54 (S): CA 61.279 61.279 61.699 -0.420 RESID 54 (S): CB 63.402 63.402 63.151 0.251 RESID 54 (S): H 8.037 8.037 8.046 -0.009 RESID 55 (R): N 120.851 120.851 121.866 -1.015 RESID 55 (R): HA 4.100 4.100 4.010 0.090 RESID 55 (R): C 177.905 177.905 178.345 -0.440 RESID 55 (R): CA 58.949 58.949 58.484 0.465 RESID 55 (R): CB 30.896 30.896 30.328 0.568 RESID 55 (R): H 8.099 8.099 7.434 0.665 RESID 56 (Y): N 113.669 113.669 116.276 -2.607 RESID 56 (Y): HA 4.687 4.687 4.501 0.186 RESID 56 (Y): C 176.069 176.069 176.592 -0.523 RESID 56 (Y): CA 59.055 59.055 59.354 -0.299 RESID 56 (Y): CB 39.465 39.465 39.474 -0.009 RESID 56 (Y): H 8.158 8.158 8.379 -0.221 RESID 57 (G): N 109.856 109.856 108.151 1.705 RESID 57 (G): C 174.642 174.642 173.220 1.422 RESID 57 (G): CA 47.476 47.476 44.736 2.740 RESID 57 (G): H 7.982 7.982 7.942 0.040 RESID 58 (V): N 112.572 112.572 113.477 -0.905 RESID 58 (V): HA 4.676 4.676 4.653 0.023 RESID 58 (V): C 174.069 174.069 173.555 0.514 RESID 58 (V): CA 59.313 59.313 59.295 0.018 RESID 58 (V): CB 34.744 34.744 34.739 0.005 RESID 58 (V): H 7.497 7.497 7.825 -0.328 RESID 59 (S): N 117.179 117.179 115.596 1.583 RESID 59 (S): HA 4.846 4.846 5.165 -0.319 RESID 59 (S): C 173.699 173.699 173.431 0.268 RESID 59 (S): CA 57.401 57.401 58.049 -0.648 RESID 59 (S): CB 64.502 64.502 65.052 -0.550 RESID 59 (S): H 8.489 8.489 8.213 0.276 RESID 60 (I): N 125.858 125.858 125.562 0.296 RESID 60 (I): HA 4.651 4.651 4.587 0.064 RESID 60 (I): CA 57.694 57.694 58.142 -0.447 RESID 60 (I): CB 40.500 40.500 40.931 -0.431 RESID 60 (I): H 8.222 8.222 9.371 -1.149 RESID 61 (P): HA 4.530 4.530 4.499 0.031 RESID 61 (P): C 177.512 177.512 177.015 0.497 RESID 61 (P): CA 63.561 63.561 62.714 0.847 RESID 61 (P): CB 32.770 32.770 32.161 0.609 RESID 62 (D): N 123.459 123.459 124.267 -0.808 RESID 62 (D): HA 4.449 4.449 4.198 0.251 RESID 62 (D): C 177.284 177.284 177.984 -0.700 RESID 62 (D): CA 57.112 57.112 57.107 0.005 RESID 62 (D): CB 40.740 40.740 40.266 0.474 RESID 62 (D): H 8.831 8.831 8.737 0.094 RESID 63 (D): N 116.794 116.794 119.199 -2.405 RESID 63 (D): HA 4.529 4.529 4.359 0.170 RESID 63 (D): C 177.294 177.294 177.645 -0.351 RESID 63 (D): CA 54.956 54.956 56.799 -1.843 RESID 63 (D): CB 39.687 39.687 40.662 -0.975 RESID 63 (D): H 8.617 8.617 8.595 0.022 RESID 64 (V): N 119.209 119.209 118.673 0.536 RESID 64 (V): HA 3.812 3.812 3.937 -0.125 RESID 64 (V): C 177.556 177.556 177.988 -0.432 RESID 64 (V): CA 65.179 65.179 64.008 1.171 RESID 64 (V): CB 32.413 32.413 32.001 0.412 RESID 64 (V): H 7.407 7.407 7.564 -0.157 RESID 65 (A): N 122.418 122.418 123.890 -1.472 RESID 65 (A): HA 3.987 3.987 4.175 -0.188 RESID 65 (A): C 177.994 177.994 178.948 -0.954 RESID 65 (A): CA 54.842 54.842 54.875 -0.033 RESID 65 (A): CB 18.522 18.522 18.377 0.145 RESID 65 (A): H 8.246 8.246 7.591 0.655 RESID 66 (G): N 100.378 100.378 104.137 -3.759 RESID 66 (G): C 174.387 174.387 174.087 0.300 RESID 66 (G): CA 46.015 46.015 45.141 0.874 RESID 66 (G): H 8.021 8.021 7.894 0.127 RESID 67 (R): N 116.838 116.838 120.580 -3.742 RESID 67 (R): HA 4.623 4.623 4.396 0.227 RESID 67 (R): C 176.509 176.509 176.056 0.453 RESID 67 (R): CA 55.883 55.883 55.037 0.846 RESID 67 (R): CB 31.911 31.911 30.814 1.097 RESID 67 (R): H 7.483 7.483 7.711 -0.228 RESID 68 (V): N 114.649 114.649 115.937 -1.288 RESID 68 (V): HA 4.468 4.468 4.095 0.373 RESID 68 (V): C 175.192 175.192 175.133 0.059 RESID 68 (V): CA 61.819 61.819 61.273 0.546 RESID 68 (V): CB 33.624 33.624 33.021 0.603 RESID 68 (V): H 7.284 7.284 7.263 0.021 RESID 69 (D): N 120.972 120.972 119.562 1.410 RESID 69 (D): HA 5.264 5.264 4.936 0.328 RESID 69 (D): C 176.970 176.970 175.718 1.252 RESID 69 (D): CA 55.811 55.811 55.841 -0.030 RESID 69 (D): CB 44.441 44.441 42.358 2.083 RESID 69 (D): H 9.167 9.167 8.705 0.462 RESID 70 (T): N 108.311 108.311 108.363 -0.052 RESID 70 (T): HA 4.939 4.939 4.890 0.049 RESID 70 (T): CA 57.823 57.823 58.371 -0.548 RESID 70 (T): CB 71.412 71.412 70.893 0.519 RESID 70 (T): H 7.477 7.477 7.738 -0.261 RESID 71 (P): HA 4.235 4.235 4.402 -0.167 RESID 71 (P): C 177.422 177.422 177.714 -0.292 RESID 71 (P): CA 66.002 66.002 65.572 0.430 RESID 71 (P): CB 32.686 32.686 31.382 1.304 RESID 72 (R): N 117.972 117.972 117.371 0.601 RESID 72 (R): HA 3.609 3.609 4.046 -0.437 RESID 72 (R): C 177.616 177.616 178.075 -0.459 RESID 72 (R): CA 60.243 60.243 59.311 0.932 RESID 72 (R): CB 30.524 30.524 29.521 1.003 RESID 72 (R): H 9.016 9.016 8.067 0.949 RESID 73 (E): N 116.790 116.790 120.470 -3.680 RESID 73 (E): HA 4.242 4.242 4.147 0.095 RESID 73 (E): C 180.200 180.200 178.796 1.404 RESID 73 (E): CA 59.226 59.226 58.726 0.500 RESID 73 (E): CB 30.069 30.069 29.140 0.930 RESID 73 (E): H 7.838 7.838 7.799 0.039 RESID 74 (L): N 120.656 120.656 121.692 -1.036 RESID 74 (L): HA 4.313 4.313 4.115 0.198 RESID 74 (L): C 177.023 177.023 178.581 -1.558 RESID 74 (L): CA 58.179 58.179 57.442 0.737 RESID 74 (L): CB 42.292 42.292 41.579 0.713 RESID 74 (L): H 7.703 7.703 7.498 0.205 RESID 75 (L): N 121.434 121.434 119.449 1.985 RESID 75 (L): HA 3.894 3.894 4.007 -0.113 RESID 75 (L): C 178.169 178.169 177.666 0.503 RESID 75 (L): CA 58.562 58.562 58.050 0.512 RESID 75 (L): CB 42.408 42.408 41.476 0.932 RESID 75 (L): H 8.743 8.743 8.669 0.074 RESID 76 (D): N 117.849 117.849 119.903 -2.054 RESID 76 (D): HA 4.488 4.488 4.354 0.134 RESID 76 (D): C 180.127 180.127 178.621 1.506 RESID 76 (D): CA 57.487 57.487 57.533 -0.046 RESID 76 (D): CB 40.085 40.085 40.775 -0.690 RESID 76 (D): H 8.711 8.711 7.707 1.004 RESID 77 (L): N 123.252 123.252 120.472 2.780 RESID 77 (L): HA 4.303 4.303 3.963 0.340 RESID 77 (L): C 180.621 180.621 179.179 1.442 RESID 77 (L): CA 58.439 58.439 57.856 0.583 RESID 77 (L): CB 42.905 42.905 41.866 1.039 RESID 77 (L): H 8.009 8.009 7.545 0.464 RESID 78 (I): N 120.216 120.216 120.152 0.064 RESID 78 (I): HA 3.750 3.750 3.577 0.173 RESID 78 (I): C 177.713 177.713 178.351 -0.638 RESID 78 (I): CA 64.757 64.757 64.427 0.330 RESID 78 (I): CB 37.402 37.402 36.476 0.926 RESID 78 (I): H 8.294 8.294 8.136 0.158 RESID 79 (N): N 118.191 118.191 118.151 0.040 RESID 79 (N): HA 4.912 4.912 4.468 0.444 RESID 79 (N): C 179.524 179.524 178.285 1.239 RESID 79 (N): CA 55.473 55.473 56.094 -0.621 RESID 79 (N): CB 37.331 37.331 37.880 -0.549 RESID 79 (N): H 8.887 8.887 8.724 0.163 RESID 80 (G): N 110.387 110.387 107.986 2.401 RESID 80 (G): C 175.783 175.783 175.443 0.340 RESID 80 (G): CA 47.166 47.166 46.829 0.337 RESID 80 (G): H 8.436 8.436 8.290 0.146 RESID 81 (A): N 124.420 124.420 124.981 -0.561 RESID 81 (A): HA 4.460 4.460 4.589 -0.129 RESID 81 (A): C 179.892 179.892 179.272 0.620 RESID 81 (A): CA 54.389 54.389 53.801 0.588 RESID 81 (A): CB 18.824 18.824 18.660 0.164 RESID 81 (A): H 7.606 7.606 7.866 -0.260 RESID 82 (L): N 120.239 120.239 120.576 -0.337 RESID 82 (L): HA 4.214 4.214 4.142 0.072 RESID 82 (L): C 178.884 178.884 178.237 0.647 RESID 82 (L): CA 57.098 57.098 57.058 0.040 RESID 82 (L): CB 42.739 42.739 41.760 0.980 RESID 82 (L): H 8.285 8.285 8.184 0.101 RESID 83 (A): N 121.614 121.614 120.773 0.841 RESID 83 (A): HA 4.299 4.299 4.038 0.261 RESID 83 (A): C 178.788 178.788 179.701 -0.913 RESID 83 (A): CA 54.049 54.049 54.867 -0.818 RESID 83 (A): CB 18.944 18.944 18.166 0.778 RESID 83 (A): H 7.973 7.973 7.809 0.164 RESID 84 (E): N 117.412 117.412 118.704 -1.292 RESID 84 (E): HA 4.385 4.385 4.077 0.308 RESID 84 (E): C 176.406 176.406 178.268 -1.862 RESID 84 (E): CA 56.872 56.872 58.325 -1.453 RESID 84 (E): CB 29.773 29.773 29.575 0.198 RESID 84 (E): H 7.753 7.753 7.780 -0.027 RESID 85 (A): N 124.256 124.256 120.668 3.588 RESID 85 (A): HA 4.471 4.471 4.188 0.283 RESID 85 (A): C 176.625 176.625 177.032 -0.407 RESID 85 (A): CA 52.679 52.679 52.285 0.395 RESID 85 (A): CB 19.702 19.702 19.323 0.379 RESID 85 (A): H 7.832 7.832 7.436 0.396 N HA C CA CB H RESID 3 (T): 3.539 0.156 -1.722 0.640 1.180 0.265 RESID 4 (L): -4.128 0.233 1.276 -0.660 -0.042 -0.227 RESID 5 (L): -2.438 0.105 0.818 0.421 0.567 0.623 RESID 6 (T): -0.642 0.036 0.343 -0.278 1.875 -0.240 RESID 7 (T): 0.985 -0.137 0.178 0.904 -0.040 0.439 RESID 8 (D): -0.793 -0.011 0.832 -0.032 0.379 0.538 RESID 9 (D): -0.247 0.092 1.036 -0.001 0.556 0.137 RESID 10 (L): 0.574 0.028 -0.506 0.757 0.085 0.406 RESID 11 (R): 0.466 -0.194 -0.629 0.466 0.581 0.409 RESID 12 (R): -2.476 0.036 -0.151 0.316 0.521 0.033 RESID 13 (A): -2.028 -0.024 -0.095 0.384 0.049 0.148 RESID 14 (L): -1.934 0.097 0.498 -0.243 -0.026 -0.233 RESID 15 (V): 1.791 0.306 0.091 -0.703 0.497 0.524 RESID 16 (E): 1.200 0.211 0.461 -0.333 0.058 0.235 RESID 17 (S): 2.277 0.234 -0.165 0.537 0.768 -0.321 RESID 18 (A): -2.077 0.220 0.805 1.798 1.887 0.694 RESID 19 (G): -3.118 ----- -0.848 -1.465 ----- 0.301 RESID 20 (E): 2.594 0.072 1.653 0.990 -0.382 0.247 RESID 21 (T): 0.939 0.069 0.512 -0.514 1.705 0.510 RESID 22 (D): 3.568 0.133 0.315 1.082 0.860 0.586 RESID 23 (G): 1.810 ----- 0.606 1.078 ----- 0.512 RESID 24 (T): 3.606 -0.365 0.492 2.960 -0.767 0.733 RESID 25 (D): 2.538 -0.047 0.502 0.470 0.485 0.104 RESID 26 (L): 1.913 0.178 1.002 -0.081 1.278 0.556 RESID 27 (S): 0.900 -0.150 0.555 2.589 0.008 0.399 RESID 28 (G): -3.559 ----- 0.406 0.579 ----- -0.171 RESID 29 (D): -1.882 0.012 0.172 0.633 -0.011 -0.092 RESID 30 (F): 2.789 -0.038 -0.231 1.117 1.640 0.547 RESID 31 (L): -2.847 -0.323 -0.704 1.656 0.398 -0.052 RESID 32 (D): -3.774 0.565 0.111 -0.917 0.503 -0.131 RESID 33 (L): 0.382 0.013 -0.901 -0.448 -0.180 -0.093 RESID 34 (R): -7.736 0.269 2.474 -0.060 -1.066 0.438 RESID 35 (F): 2.197 0.279 1.219 0.498 -0.482 0.089 RESID 36 (E): -0.970 0.320 0.696 -0.011 -0.099 0.930 RESID 37 (D): 0.544 0.186 0.043 0.940 0.088 -0.221 RESID 38 (I): -0.981 0.320 -0.420 1.074 1.330 0.275 RESID 39 (G): -1.513 ----- -0.074 0.770 ----- 0.122 RESID 40 (Y): 1.129 0.079 -0.874 -0.716 2.076 -0.216 RESID 41 (D): 0.064 -0.167 -1.200 -0.922 -1.254 -0.360 RESID 42 (S): -2.168 0.108 -0.807 -1.050 3.350 ----- RESID 43 (L): 2.399 0.210 0.046 0.982 0.311 -0.306 RESID 44 (A): 2.339 0.235 1.668 0.177 0.235 0.014 RESID 45 (L): 1.119 -0.297 0.395 0.820 0.671 0.265 RESID 46 (M): 1.635 0.232 1.772 -1.015 -0.059 0.360 RESID 47 (E): 3.317 0.141 1.419 0.732 -0.482 0.276 RESID 48 (T): 4.325 -0.369 0.657 2.474 -1.470 1.027 RESID 49 (A): 0.201 -0.181 -0.797 1.039 -0.673 0.210 RESID 50 (A): 0.039 -0.133 2.083 1.030 -0.240 -0.220 RESID 51 (R): 2.161 -0.009 1.543 1.290 0.688 0.278 RESID 52 (L): 0.400 -0.118 0.577 0.690 0.777 0.669 RESID 53 (E): -0.198 0.158 -0.288 0.172 -0.312 0.179 RESID 54 (S): -1.581 0.183 1.006 -0.420 0.251 -0.009 RESID 55 (R): -1.015 0.090 -0.440 0.465 0.568 0.665 RESID 56 (Y): -2.607 0.186 -0.523 -0.299 -0.009 -0.221 RESID 57 (G): 1.705 ----- 1.422 2.740 ----- 0.040 RESID 58 (V): -0.905 0.023 0.514 0.018 0.005 -0.328 RESID 59 (S): 1.583 -0.319 0.268 -0.648 -0.550 0.276 RESID 60 (I): 0.296 0.064 ----- -0.447 -0.431 -1.149 RESID 61 (P): ----- 0.031 0.497 0.847 0.609 ----- RESID 62 (D): -0.808 0.251 -0.700 0.005 0.474 0.094 RESID 63 (D): -2.405 0.170 -0.351 -1.843 -0.975 0.022 RESID 64 (V): 0.536 -0.125 -0.432 1.171 0.412 -0.157 RESID 65 (A): -1.472 -0.188 -0.954 -0.033 0.145 0.655 RESID 66 (G): -3.759 ----- 0.300 0.874 ----- 0.127 RESID 67 (R): -3.742 0.227 0.453 0.846 1.097 -0.228 RESID 68 (V): -1.288 0.373 0.059 0.546 0.603 0.021 RESID 69 (D): 1.410 0.328 1.252 -0.030 2.083 0.462 RESID 70 (T): -0.052 0.049 ----- -0.548 0.519 -0.261 RESID 71 (P): ----- -0.167 -0.292 0.430 1.304 ----- RESID 72 (R): 0.601 -0.437 -0.459 0.932 1.003 0.949 RESID 73 (E): -3.680 0.095 1.404 0.500 0.930 0.039 RESID 74 (L): -1.036 0.198 -1.558 0.737 0.713 0.205 RESID 75 (L): 1.985 -0.113 0.503 0.512 0.932 0.074 RESID 76 (D): -2.054 0.134 1.506 -0.046 -0.690 1.004 RESID 77 (L): 2.780 0.340 1.442 0.583 1.039 0.464 RESID 78 (I): 0.064 0.173 -0.638 0.330 0.926 0.158 RESID 79 (N): 0.040 0.444 1.239 -0.621 -0.549 0.163 RESID 80 (G): 2.401 ----- 0.340 0.337 ----- 0.146 RESID 81 (A): -0.561 -0.129 0.620 0.588 0.164 -0.260 RESID 82 (L): -0.337 0.072 0.647 0.040 0.980 0.101 RESID 83 (A): 0.841 0.261 -0.913 -0.818 0.778 0.164 RESID 84 (E): -1.292 0.308 -1.862 -1.453 0.198 -0.027 RESID 85 (A): 3.588 0.283 -0.407 0.395 0.379 0.396 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 81 Average Difference: 0.031 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 91 Average Difference: -0.098 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 82 Average Difference: -0.210 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 84 Average Difference: -0.347 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 77 Average Difference: -0.394 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 80 Average Difference: -0.185 +/- 0.370 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.800 -0.521 RESID 2 (A): C 173.785 173.785 177.321 -3.536 RESID 2 (A): CA 52.136 52.136 51.950 0.186 RESID 2 (A): CB 20.083 20.083 21.120 -1.037 RESID 3 (T): N 117.799 117.799 120.001 -2.202 RESID 3 (T): HA 4.398 4.398 4.323 0.075 RESID 3 (T): C 172.979 172.979 174.097 -1.118 RESID 3 (T): CA 62.907 62.907 62.319 0.588 RESID 3 (T): CB 70.082 70.082 68.087 1.995 RESID 3 (T): H 8.703 8.703 8.488 0.215 RESID 4 (L): N 124.656 124.656 123.882 0.774 RESID 4 (L): HA 4.373 4.373 4.440 -0.067 RESID 4 (L): C 177.215 177.215 175.643 1.572 RESID 4 (L): CA 54.852 54.852 53.166 1.686 RESID 4 (L): CB 42.864 42.864 44.806 -1.942 RESID 4 (L): H 8.155 8.155 7.632 0.523 RESID 5 (L): N 124.772 124.772 124.907 -0.135 RESID 5 (L): HA 4.530 4.530 4.413 0.117 RESID 5 (L): C 177.915 177.915 176.796 1.119 RESID 5 (L): CA 55.564 55.564 54.778 0.786 RESID 5 (L): CB 42.806 42.806 41.195 1.611 RESID 5 (L): H 9.421 9.421 8.347 1.074 RESID 6 (T): N 115.077 115.077 116.485 -1.408 RESID 6 (T): HA 4.745 4.745 4.567 0.178 RESID 6 (T): C 175.958 175.958 175.517 0.441 RESID 6 (T): CA 60.159 60.159 60.899 -0.740 RESID 6 (T): CB 72.442 72.442 70.313 2.129 RESID 6 (T): H 9.006 9.006 9.403 -0.397 RESID 7 (T): N 115.895 115.895 114.476 1.419 RESID 7 (T): HA 3.867 3.867 4.118 -0.251 RESID 7 (T): C 176.622 176.622 176.331 0.291 RESID 7 (T): CA 67.331 67.331 67.753 -0.422 RESID 7 (T): CB 68.496 68.496 68.424 0.072 RESID 7 (T): H 8.864 8.864 8.490 0.374 RESID 8 (D): N 120.253 120.253 121.382 -1.129 RESID 8 (D): HA 4.629 4.629 4.457 0.172 RESID 8 (D): C 178.593 178.593 177.591 1.002 RESID 8 (D): CA 57.740 57.740 57.791 -0.051 RESID 8 (D): CB 41.273 41.273 40.908 0.365 RESID 8 (D): H 8.289 8.289 8.116 0.173 RESID 9 (D): N 120.653 120.653 120.296 0.357 RESID 9 (D): HA 4.560 4.560 4.385 0.175 RESID 9 (D): C 179.465 179.465 178.770 0.695 RESID 9 (D): CA 57.608 57.608 57.527 0.081 RESID 9 (D): CB 41.559 41.559 40.957 0.602 RESID 9 (D): H 7.916 7.916 7.550 0.366 RESID 10 (L): N 121.585 121.585 121.132 0.453 RESID 10 (L): HA 4.216 4.216 4.098 0.118 RESID 10 (L): C 177.517 177.517 178.213 -0.696 RESID 10 (L): CA 58.031 58.031 57.842 0.189 RESID 10 (L): CB 42.146 42.146 42.074 0.072 RESID 10 (L): H 8.086 8.086 8.289 -0.203 RESID 11 (R): N 120.099 120.099 119.189 0.910 RESID 11 (R): HA 3.514 3.514 3.563 -0.049 RESID 11 (R): C 177.769 177.769 178.429 -0.660 RESID 11 (R): CA 60.715 60.715 59.700 1.015 RESID 11 (R): CB 30.775 30.775 29.752 1.023 RESID 11 (R): H 8.852 8.852 8.186 0.666 RESID 12 (R): N 115.840 115.840 118.347 -2.507 RESID 12 (R): HA 4.032 4.032 3.996 0.036 RESID 12 (R): C 178.492 178.492 178.529 -0.037 RESID 12 (R): CA 59.592 59.592 59.109 0.483 RESID 12 (R): CB 30.583 30.583 29.911 0.672 RESID 12 (R): H 7.996 7.996 7.950 0.046 RESID 13 (A): N 120.184 120.184 124.042 -3.858 RESID 13 (A): HA 4.401 4.401 4.158 0.243 RESID 13 (A): C 180.114 180.114 179.456 0.658 RESID 13 (A): CA 54.938 54.938 55.224 -0.286 RESID 13 (A): CB 18.756 18.756 18.535 0.221 RESID 13 (A): H 7.705 7.705 7.763 -0.058 RESID 14 (L): N 119.427 119.427 118.353 1.074 RESID 14 (L): HA 4.424 4.424 4.353 0.071 RESID 14 (L): C 179.766 179.766 179.760 0.006 RESID 14 (L): CA 57.568 57.568 57.098 0.470 RESID 14 (L): CB 42.039 42.039 40.536 1.503 RESID 14 (L): H 8.424 8.424 8.248 0.176 RESID 15 (V): N 121.004 121.004 120.500 0.504 RESID 15 (V): HA 3.920 3.920 3.586 0.334 RESID 15 (V): C 179.014 179.014 177.845 1.169 RESID 15 (V): CA 66.259 66.259 67.497 -1.238 RESID 15 (V): CB 32.137 32.137 31.353 0.784 RESID 15 (V): H 8.519 8.519 8.029 0.490 RESID 16 (E): N 119.984 119.984 119.522 0.462 RESID 16 (E): HA 4.206 4.206 3.895 0.311 RESID 16 (E): C 178.547 178.547 179.219 -0.672 RESID 16 (E): CA 59.042 59.042 59.594 -0.552 RESID 16 (E): CB 29.692 29.692 29.507 0.185 RESID 16 (E): H 8.218 8.218 8.413 -0.195 RESID 17 (S): N 113.928 113.928 114.690 -0.762 RESID 17 (S): HA 4.577 4.577 4.276 0.301 RESID 17 (S): C 174.273 174.273 176.128 -1.855 RESID 17 (S): CA 59.940 59.940 60.898 -0.958 RESID 17 (S): CB 64.378 64.378 63.165 1.213 RESID 17 (S): H 7.798 7.798 8.450 -0.652 RESID 18 (A): N 123.357 123.357 123.277 0.080 RESID 18 (A): HA 4.347 4.347 4.108 0.239 RESID 18 (A): C 178.292 178.292 178.261 0.031 RESID 18 (A): CA 52.991 52.991 53.238 -0.247 RESID 18 (A): CB 19.965 19.965 19.174 0.791 RESID 18 (A): H 7.813 7.813 7.766 0.047 RESID 19 (G): N 107.711 107.711 108.340 -0.629 RESID 19 (G): C 174.440 174.440 174.269 0.171 RESID 19 (G): CA 45.650 45.650 45.762 -0.112 RESID 19 (G): H 8.256 8.256 8.551 -0.295 RESID 20 (E): N 120.763 120.763 123.659 -2.896 RESID 20 (E): HA 4.477 4.477 4.715 -0.238 RESID 20 (E): C 176.905 176.905 175.802 1.103 RESID 20 (E): CA 56.896 56.896 55.493 1.403 RESID 20 (E): CB 30.160 30.160 30.020 0.140 RESID 20 (E): H 8.508 8.508 8.535 -0.027 RESID 21 (T): N 114.316 114.316 116.913 -2.597 RESID 21 (T): HA 4.529 4.529 4.380 0.149 RESID 21 (T): C 174.564 174.564 173.168 1.396 RESID 21 (T): CA 61.942 61.942 61.972 -0.030 RESID 21 (T): CB 70.323 70.323 70.204 0.119 RESID 21 (T): H 8.258 8.258 8.260 -0.002 RESID 22 (D): N 122.479 122.479 123.107 -0.628 RESID 22 (D): HA 4.728 4.728 4.731 -0.003 RESID 22 (D): C 176.913 176.913 176.355 0.558 RESID 22 (D): CA 54.806 54.806 53.906 0.900 RESID 22 (D): CB 41.144 41.144 40.622 0.522 RESID 22 (D): H 8.506 8.506 8.521 -0.015 RESID 23 (G): N 109.608 109.608 111.620 -2.012 RESID 23 (G): C 174.806 174.806 174.367 0.439 RESID 23 (G): CA 45.969 45.969 44.786 1.183 RESID 23 (G): H 8.503 8.503 8.044 0.459 RESID 24 (T): N 116.205 116.205 114.291 1.914 RESID 24 (T): HA 4.333 4.333 4.409 -0.076 RESID 24 (T): C 174.247 174.247 174.076 0.171 RESID 24 (T): CA 63.240 63.240 61.083 2.157 RESID 24 (T): CB 70.056 70.056 69.762 0.294 RESID 24 (T): H 8.152 8.152 8.285 -0.133 RESID 25 (D): N 124.096 124.096 120.083 4.013 RESID 25 (D): HA 4.718 4.718 4.640 0.078 RESID 25 (D): C 176.223 176.223 175.402 0.821 RESID 25 (D): CA 54.536 54.536 54.202 0.334 RESID 25 (D): CB 41.163 41.163 41.710 -0.547 RESID 25 (D): H 8.620 8.620 8.447 0.173 RESID 26 (L): N 123.934 123.934 124.968 -1.034 RESID 26 (L): HA 4.365 4.365 4.545 -0.180 RESID 26 (L): C 176.356 176.356 175.311 1.045 RESID 26 (L): CA 54.374 54.374 54.273 0.101 RESID 26 (L): CB 41.235 41.235 42.864 -1.629 RESID 26 (L): H 8.482 8.482 8.331 0.151 RESID 27 (S): N 115.330 115.330 115.662 -0.332 RESID 27 (S): HA 4.300 4.300 4.461 -0.161 RESID 27 (S): C 175.077 175.077 175.477 -0.400 RESID 27 (S): CA 59.917 59.917 58.514 1.403 RESID 27 (S): CB 64.229 64.229 64.113 0.116 RESID 27 (S): H 8.214 8.214 8.092 0.122 RESID 28 (G): N 111.630 111.630 115.884 -4.254 RESID 28 (G): C 174.303 174.303 174.706 -0.403 RESID 28 (G): CA 45.500 45.500 45.928 -0.428 RESID 28 (G): H 8.592 8.592 8.792 -0.200 RESID 29 (D): N 123.552 123.552 124.976 -1.424 RESID 29 (D): HA 4.851 4.851 4.731 0.120 RESID 29 (D): C 176.494 176.494 175.579 0.915 RESID 29 (D): CA 54.312 54.312 54.375 -0.063 RESID 29 (D): CB 39.771 39.771 39.395 0.376 RESID 29 (D): H 8.690 8.690 8.380 0.310 RESID 30 (F): N 122.578 122.578 120.328 2.250 RESID 30 (F): HA 4.764 4.764 4.626 0.138 RESID 30 (F): C 175.529 175.529 175.854 -0.325 RESID 30 (F): CA 57.493 57.493 56.923 0.570 RESID 30 (F): CB 40.639 40.639 39.173 1.466 RESID 30 (F): H 8.076 8.076 8.172 -0.096 RESID 31 (L): N 119.188 119.188 122.612 -3.424 RESID 31 (L): HA 3.302 3.302 3.449 -0.147 RESID 31 (L): C 176.503 176.503 176.771 -0.268 RESID 31 (L): CA 57.940 57.940 56.599 1.341 RESID 31 (L): CB 42.218 42.218 41.563 0.655 RESID 31 (L): H 7.535 7.535 7.650 -0.115 RESID 32 (D): N 112.101 112.101 115.761 -3.660 RESID 32 (D): HA 5.047 5.047 4.562 0.485 RESID 32 (D): C 176.064 176.064 175.593 0.471 RESID 32 (D): CA 53.755 53.755 53.593 0.162 RESID 32 (D): CB 41.824 41.824 40.895 0.929 RESID 32 (D): H 8.087 8.087 8.164 -0.077 RESID 33 (L): N 122.380 122.380 120.994 1.386 RESID 33 (L): HA 4.309 4.309 4.474 -0.165 RESID 33 (L): C 174.879 174.879 175.169 -0.290 RESID 33 (L): CA 54.566 54.566 54.306 0.260 RESID 33 (L): CB 42.528 42.528 44.641 -2.112 RESID 33 (L): H 7.222 7.222 7.274 -0.052 RESID 34 (R): N 116.439 116.439 118.348 -1.909 RESID 34 (R): HA 4.725 4.725 4.874 -0.149 RESID 34 (R): C 179.778 179.778 177.948 1.830 RESID 34 (R): CA 55.536 55.536 54.467 1.069 RESID 34 (R): CB 30.173 30.173 31.791 -1.618 RESID 34 (R): H 8.487 8.487 7.921 0.566 RESID 35 (F): N 123.548 123.548 121.600 1.948 RESID 35 (F): HA 4.385 4.385 4.103 0.282 RESID 35 (F): C 178.776 178.776 177.704 1.072 RESID 35 (F): CA 63.121 63.121 63.189 -0.068 RESID 35 (F): CB 37.967 37.967 38.742 -0.775 RESID 35 (F): H 8.455 8.455 9.232 -0.777 RESID 36 (E): N 117.380 117.380 117.888 -0.508 RESID 36 (E): HA 4.358 4.358 4.133 0.225 RESID 36 (E): C 178.612 178.612 178.894 -0.282 RESID 36 (E): CA 59.145 59.145 58.958 0.187 RESID 36 (E): CB 29.301 29.301 28.891 0.410 RESID 36 (E): H 9.560 9.560 8.866 0.694 RESID 37 (D): N 118.596 118.596 120.225 -1.629 RESID 37 (D): HA 4.810 4.810 4.544 0.266 RESID 37 (D): C 177.993 177.993 177.624 0.369 RESID 37 (D): CA 56.474 56.474 56.491 -0.017 RESID 37 (D): CB 41.411 41.411 41.270 0.141 RESID 37 (D): H 7.546 7.546 7.883 -0.337 RESID 38 (I): N 113.080 113.080 111.382 1.698 RESID 38 (I): HA 4.663 4.663 4.523 0.140 RESID 38 (I): C 176.140 176.140 176.635 -0.495 RESID 38 (I): CA 62.038 62.038 60.806 1.232 RESID 38 (I): CB 38.755 38.755 37.876 0.879 RESID 38 (I): H 7.725 7.725 7.314 0.411 RESID 39 (G): N 107.376 107.376 108.735 -1.359 RESID 39 (G): C 174.497 174.497 174.209 0.288 RESID 39 (G): CA 46.580 46.580 45.684 0.895 RESID 39 (G): H 7.736 7.736 7.627 0.109 RESID 40 (Y): N 121.883 121.883 120.376 1.507 RESID 40 (Y): HA 4.583 4.583 4.600 -0.017 RESID 40 (Y): C 174.479 174.479 175.228 -0.749 RESID 40 (Y): CA 58.153 58.153 58.631 -0.478 RESID 40 (Y): CB 40.535 40.535 39.033 1.502 RESID 40 (Y): H 8.059 8.059 8.462 -0.403 RESID 41 (D): N 124.021 124.021 124.383 -0.362 RESID 41 (D): HA 4.739 4.739 4.753 -0.014 RESID 41 (D): C 175.831 175.831 177.104 -1.273 RESID 41 (D): CA 52.669 52.669 54.417 -1.748 RESID 41 (D): CB 42.015 42.015 42.927 -0.912 RESID 41 (D): H 7.992 7.992 8.466 -0.474 RESID 42 (S): N 114.198 114.198 116.207 -2.009 RESID 42 (S): HA 4.272 4.272 4.219 0.053 RESID 42 (S): C 176.102 176.102 176.815 -0.713 RESID 42 (S): CA 60.657 60.657 61.481 -0.824 RESID 42 (S): CB 66.110 66.110 62.795 3.314 RESID 43 (L): N 124.254 124.254 121.972 2.282 RESID 43 (L): HA 4.269 4.269 4.039 0.230 RESID 43 (L): C 179.140 179.140 178.424 0.716 RESID 43 (L): CA 58.567 58.567 57.640 0.927 RESID 43 (L): CB 41.178 41.178 41.452 -0.274 RESID 43 (L): H 7.792 7.792 8.339 -0.547 RESID 44 (A): N 123.473 123.473 120.447 3.026 RESID 44 (A): HA 4.318 4.318 4.037 0.281 RESID 44 (A): C 181.903 181.903 179.323 2.580 RESID 44 (A): CA 55.068 55.068 54.722 0.346 RESID 44 (A): CB 18.556 18.556 18.319 0.237 RESID 44 (A): H 8.140 8.140 7.922 0.218 RESID 45 (L): N 121.524 121.524 120.559 0.965 RESID 45 (L): HA 3.898 3.898 4.220 -0.322 RESID 45 (L): C 179.040 179.040 178.310 0.730 RESID 45 (L): CA 58.475 58.475 57.170 1.305 RESID 45 (L): CB 41.780 41.780 41.368 0.412 RESID 45 (L): H 8.442 8.442 7.682 0.760 RESID 46 (M): N 119.769 119.769 119.227 0.542 RESID 46 (M): HA 4.265 4.265 3.922 0.343 RESID 46 (M): C 180.609 180.609 178.513 2.096 RESID 46 (M): CA 58.853 58.853 60.037 -1.184 RESID 46 (M): CB 32.119 32.119 31.853 0.266 RESID 46 (M): H 8.234 8.234 8.342 -0.108 RESID 47 (E): N 121.097 121.097 119.917 1.180 RESID 47 (E): HA 4.228 4.228 4.046 0.182 RESID 47 (E): C 179.333 179.333 178.941 0.392 RESID 47 (E): CA 59.644 59.644 59.744 -0.100 RESID 47 (E): CB 28.977 28.977 29.255 -0.278 RESID 47 (E): H 8.517 8.517 8.563 -0.046 RESID 48 (T): N 118.834 118.834 117.055 1.779 RESID 48 (T): HA 3.961 3.961 3.939 0.022 RESID 48 (T): C 176.348 176.348 176.638 -0.290 RESID 48 (T): CA 67.842 67.842 67.141 0.701 RESID 48 (T): CB 68.056 68.056 68.812 -0.756 RESID 48 (T): H 8.325 8.325 8.091 0.234 RESID 49 (A): N 123.924 123.924 123.176 0.748 RESID 49 (A): HA 3.926 3.926 4.068 -0.142 RESID 49 (A): C 178.608 178.608 179.384 -0.776 RESID 49 (A): CA 56.247 56.247 55.103 1.144 RESID 49 (A): CB 17.569 17.569 18.137 -0.568 RESID 49 (A): H 8.747 8.747 8.345 0.402 RESID 50 (A): N 119.691 119.691 120.988 -1.297 RESID 50 (A): HA 4.269 4.269 4.422 -0.153 RESID 50 (A): C 181.310 181.310 179.396 1.914 RESID 50 (A): CA 55.422 55.422 54.468 0.954 RESID 50 (A): CB 18.171 18.171 18.297 -0.126 RESID 50 (A): H 8.245 8.245 8.451 -0.206 RESID 51 (R): N 119.913 119.913 118.878 1.035 RESID 51 (R): HA 4.247 4.247 4.137 0.110 RESID 51 (R): C 179.808 179.808 178.821 0.987 RESID 51 (R): CA 59.673 59.673 58.601 1.072 RESID 51 (R): CB 30.539 30.539 30.042 0.497 RESID 51 (R): H 8.129 8.129 8.091 0.038 RESID 52 (L): N 120.624 120.624 119.329 1.295 RESID 52 (L): HA 4.319 4.319 4.216 0.103 RESID 52 (L): C 179.192 179.192 178.620 0.572 RESID 52 (L): CA 58.253 58.253 57.436 0.817 RESID 52 (L): CB 42.812 42.812 41.864 0.948 RESID 52 (L): H 8.423 8.423 7.742 0.681 RESID 53 (E): N 119.779 119.779 121.129 -1.350 RESID 53 (E): HA 4.108 4.108 3.974 0.134 RESID 53 (E): C 179.388 179.388 179.470 -0.082 RESID 53 (E): CA 60.211 60.211 59.922 0.288 RESID 53 (E): CB 29.143 29.143 29.437 -0.294 RESID 53 (E): H 8.974 8.974 8.582 0.392 RESID 54 (S): N 113.169 113.169 113.677 -0.508 RESID 54 (S): HA 4.384 4.384 4.283 0.101 RESID 54 (S): C 176.953 176.953 175.772 1.181 RESID 54 (S): CA 61.279 61.279 61.366 -0.087 RESID 54 (S): CB 63.402 63.402 62.792 0.610 RESID 54 (S): H 8.037 8.037 8.329 -0.292 RESID 55 (R): N 120.851 120.851 120.022 0.829 RESID 55 (R): HA 4.100 4.100 4.084 0.016 RESID 55 (R): C 177.905 177.905 177.551 0.354 RESID 55 (R): CA 58.949 58.949 58.097 0.852 RESID 55 (R): CB 30.896 30.896 30.666 0.230 RESID 55 (R): H 8.099 8.099 7.511 0.588 RESID 56 (Y): N 113.669 113.669 115.119 -1.450 RESID 56 (Y): HA 4.687 4.687 4.607 0.080 RESID 56 (Y): C 176.069 176.069 175.231 0.838 RESID 56 (Y): CA 59.055 59.055 57.947 1.107 RESID 56 (Y): CB 39.465 39.465 39.482 -0.017 RESID 56 (Y): H 8.158 8.158 7.956 0.202 RESID 57 (G): N 109.856 109.856 108.971 0.885 RESID 57 (G): C 174.642 174.642 174.340 0.302 RESID 57 (G): CA 47.476 47.476 45.048 2.428 RESID 57 (G): H 7.982 7.982 8.204 -0.222 RESID 58 (V): N 112.572 112.572 115.352 -2.780 RESID 58 (V): HA 4.676 4.676 4.624 0.052 RESID 58 (V): C 174.069 174.069 174.092 -0.023 RESID 58 (V): CA 59.313 59.313 59.398 -0.085 RESID 58 (V): CB 34.744 34.744 34.749 -0.005 RESID 58 (V): H 7.497 7.497 7.537 -0.040 RESID 59 (S): N 117.179 117.179 115.109 2.070 RESID 59 (S): HA 4.846 4.846 5.115 -0.269 RESID 59 (S): C 173.699 173.699 173.392 0.307 RESID 59 (S): CA 57.401 57.401 57.825 -0.424 RESID 59 (S): CB 64.502 64.502 64.656 -0.154 RESID 59 (S): H 8.489 8.489 8.132 0.357 RESID 60 (I): N 125.858 125.858 126.520 -0.662 RESID 60 (I): HA 4.651 4.651 4.433 0.218 RESID 60 (I): CA 57.694 57.694 58.188 -0.494 RESID 60 (I): CB 40.500 40.500 39.300 1.200 RESID 60 (I): H 8.222 8.222 8.882 -0.660 RESID 61 (P): HA 4.530 4.530 4.452 0.078 RESID 61 (P): C 177.512 177.512 177.102 0.410 RESID 61 (P): CA 63.561 63.561 62.611 0.950 RESID 61 (P): CB 32.770 32.770 32.559 0.211 RESID 62 (D): N 123.459 123.459 121.739 1.720 RESID 62 (D): HA 4.449 4.449 4.187 0.262 RESID 62 (D): C 177.284 177.284 177.688 -0.404 RESID 62 (D): CA 57.112 57.112 57.986 -0.874 RESID 62 (D): CB 40.740 40.740 40.743 -0.003 RESID 62 (D): H 8.831 8.831 8.669 0.162 RESID 63 (D): N 116.794 116.794 116.930 -0.136 RESID 63 (D): HA 4.529 4.529 4.420 0.109 RESID 63 (D): C 177.294 177.294 178.121 -0.827 RESID 63 (D): CA 54.956 54.956 56.245 -1.289 RESID 63 (D): CB 39.687 39.687 40.221 -0.534 RESID 63 (D): H 8.617 8.617 8.740 -0.123 RESID 64 (V): N 119.209 119.209 121.015 -1.806 RESID 64 (V): HA 3.812 3.812 3.845 -0.033 RESID 64 (V): C 177.556 177.556 178.164 -0.608 RESID 64 (V): CA 65.179 65.179 64.895 0.284 RESID 64 (V): CB 32.413 32.413 31.122 1.291 RESID 64 (V): H 7.407 7.407 7.670 -0.263 RESID 65 (A): N 122.418 122.418 122.377 0.041 RESID 65 (A): HA 3.987 3.987 4.207 -0.220 RESID 65 (A): C 177.994 177.994 179.589 -1.595 RESID 65 (A): CA 54.842 54.842 54.698 0.144 RESID 65 (A): CB 18.522 18.522 18.387 0.135 RESID 65 (A): H 8.246 8.246 7.671 0.575 RESID 66 (G): N 100.378 100.378 104.939 -4.561 RESID 66 (G): C 174.387 174.387 175.079 -0.692 RESID 66 (G): CA 46.015 46.015 45.457 0.558 RESID 66 (G): H 8.021 8.021 7.777 0.244 RESID 67 (R): N 116.838 116.838 119.563 -2.725 RESID 67 (R): HA 4.623 4.623 4.340 0.283 RESID 67 (R): C 176.509 176.509 176.386 0.123 RESID 67 (R): CA 55.883 55.883 56.054 -0.171 RESID 67 (R): CB 31.911 31.911 30.664 1.247 RESID 67 (R): H 7.483 7.483 7.721 -0.238 RESID 68 (V): N 114.649 114.649 115.394 -0.745 RESID 68 (V): HA 4.468 4.468 4.108 0.360 RESID 68 (V): C 175.192 175.192 175.227 -0.035 RESID 68 (V): CA 61.819 61.819 61.042 0.777 RESID 68 (V): CB 33.624 33.624 33.266 0.358 RESID 68 (V): H 7.284 7.284 7.293 -0.009 RESID 69 (D): N 120.972 120.972 118.208 2.764 RESID 69 (D): HA 5.264 5.264 5.106 0.158 RESID 69 (D): C 176.970 176.970 175.764 1.206 RESID 69 (D): CA 55.811 55.811 55.539 0.272 RESID 69 (D): CB 44.441 44.441 43.643 0.798 RESID 69 (D): H 9.167 9.167 9.311 -0.144 RESID 70 (T): N 108.311 108.311 113.274 -4.963 RESID 70 (T): HA 4.939 4.939 5.399 -0.460 RESID 70 (T): CA 57.823 57.823 58.706 -0.883 RESID 70 (T): CB 71.412 71.412 70.388 1.024 RESID 70 (T): H 7.477 7.477 9.064 -1.587 RESID 71 (P): HA 4.235 4.235 4.218 0.017 RESID 71 (P): C 177.422 177.422 177.663 -0.241 RESID 71 (P): CA 66.002 66.002 65.445 0.557 RESID 71 (P): CB 32.686 32.686 31.472 1.214 RESID 72 (R): N 117.972 117.972 117.052 0.920 RESID 72 (R): HA 3.609 3.609 3.979 -0.370 RESID 72 (R): C 177.616 177.616 178.460 -0.844 RESID 72 (R): CA 60.243 60.243 59.293 0.950 RESID 72 (R): CB 30.524 30.524 29.201 1.323 RESID 72 (R): H 9.016 9.016 7.752 1.264 RESID 73 (E): N 116.790 116.790 120.788 -3.998 RESID 73 (E): HA 4.242 4.242 4.108 0.134 RESID 73 (E): C 180.200 180.200 178.921 1.279 RESID 73 (E): CA 59.226 59.226 58.947 0.279 RESID 73 (E): CB 30.069 30.069 29.459 0.611 RESID 73 (E): H 7.838 7.838 7.738 0.100 RESID 74 (L): N 120.656 120.656 121.571 -0.915 RESID 74 (L): HA 4.313 4.313 4.133 0.180 RESID 74 (L): C 177.023 177.023 178.314 -1.291 RESID 74 (L): CA 58.179 58.179 57.478 0.701 RESID 74 (L): CB 42.292 42.292 41.708 0.584 RESID 74 (L): H 7.703 7.703 7.498 0.205 RESID 75 (L): N 121.434 121.434 119.960 1.474 RESID 75 (L): HA 3.894 3.894 3.997 -0.103 RESID 75 (L): C 178.169 178.169 177.685 0.484 RESID 75 (L): CA 58.562 58.562 58.395 0.167 RESID 75 (L): CB 42.408 42.408 41.465 0.943 RESID 75 (L): H 8.743 8.743 8.715 0.028 RESID 76 (D): N 117.849 117.849 119.107 -1.258 RESID 76 (D): HA 4.488 4.488 4.300 0.188 RESID 76 (D): C 180.127 180.127 178.464 1.663 RESID 76 (D): CA 57.487 57.487 57.688 -0.201 RESID 76 (D): CB 40.085 40.085 40.927 -0.842 RESID 76 (D): H 8.711 8.711 7.728 0.983 RESID 77 (L): N 123.252 123.252 120.589 2.663 RESID 77 (L): HA 4.303 4.303 3.956 0.347 RESID 77 (L): C 180.621 180.621 179.216 1.405 RESID 77 (L): CA 58.439 58.439 57.925 0.514 RESID 77 (L): CB 42.905 42.905 41.828 1.077 RESID 77 (L): H 8.009 8.009 7.632 0.377 RESID 78 (I): N 120.216 120.216 120.005 0.211 RESID 78 (I): HA 3.750 3.750 3.624 0.126 RESID 78 (I): C 177.713 177.713 178.248 -0.535 RESID 78 (I): CA 64.757 64.757 64.080 0.677 RESID 78 (I): CB 37.402 37.402 36.402 1.000 RESID 78 (I): H 8.294 8.294 8.380 -0.086 RESID 79 (N): N 118.191 118.191 118.343 -0.152 RESID 79 (N): HA 4.912 4.912 4.334 0.578 RESID 79 (N): C 179.524 179.524 178.259 1.265 RESID 79 (N): CA 55.473 55.473 56.014 -0.541 RESID 79 (N): CB 37.331 37.331 37.808 -0.477 RESID 79 (N): H 8.887 8.887 8.746 0.141 RESID 80 (G): N 110.387 110.387 107.959 2.428 RESID 80 (G): C 175.783 175.783 175.257 0.526 RESID 80 (G): CA 47.166 47.166 46.894 0.272 RESID 80 (G): H 8.436 8.436 8.331 0.105 RESID 81 (A): N 124.420 124.420 124.451 -0.031 RESID 81 (A): HA 4.460 4.460 4.115 0.345 RESID 81 (A): C 179.892 179.892 179.127 0.765 RESID 81 (A): CA 54.389 54.389 54.308 0.081 RESID 81 (A): CB 18.824 18.824 18.789 0.035 RESID 81 (A): H 7.606 7.606 7.529 0.077 RESID 82 (L): N 120.239 120.239 119.780 0.459 RESID 82 (L): HA 4.214 4.214 4.001 0.213 RESID 82 (L): C 178.884 178.884 178.237 0.647 RESID 82 (L): CA 57.098 57.098 57.200 -0.102 RESID 82 (L): CB 42.739 42.739 41.588 1.151 RESID 82 (L): H 8.285 8.285 8.455 -0.170 RESID 83 (A): N 121.614 121.614 121.800 -0.186 RESID 83 (A): HA 4.299 4.299 4.033 0.266 RESID 83 (A): C 178.788 178.788 179.088 -0.300 RESID 83 (A): CA 54.049 54.049 54.923 -0.874 RESID 83 (A): CB 18.944 18.944 18.355 0.589 RESID 83 (A): H 7.973 7.973 8.126 -0.153 RESID 84 (E): N 117.412 117.412 118.188 -0.776 RESID 84 (E): HA 4.385 4.385 4.304 0.081 RESID 84 (E): C 176.406 176.406 177.436 -1.030 RESID 84 (E): CA 56.872 56.872 57.033 -0.161 RESID 84 (E): CB 29.773 29.773 29.848 -0.074 RESID 84 (E): H 7.753 7.753 8.024 -0.271 RESID 85 (A): N 124.256 124.256 120.784 3.472 RESID 85 (A): HA 4.471 4.471 4.384 0.087 RESID 85 (A): C 176.625 176.625 177.489 -0.864 RESID 85 (A): CA 52.679 52.679 52.404 0.275 RESID 85 (A): CB 19.702 19.702 19.152 0.550 RESID 85 (A): H 7.832 7.832 7.714 0.118 N HA C CA CB H RESID 3 (T): -2.202 0.075 -1.118 0.588 1.995 0.215 RESID 4 (L): 0.774 -0.067 1.572 1.686 -1.942 0.523 RESID 5 (L): -0.135 0.117 1.119 0.786 1.611 1.074 RESID 6 (T): -1.408 0.178 0.441 -0.740 2.129 -0.397 RESID 7 (T): 1.419 -0.251 0.291 -0.422 0.072 0.374 RESID 8 (D): -1.129 0.172 1.002 -0.051 0.365 0.173 RESID 9 (D): 0.357 0.175 0.695 0.081 0.602 0.366 RESID 10 (L): 0.453 0.118 -0.696 0.189 0.072 -0.203 RESID 11 (R): 0.910 -0.049 -0.660 1.015 1.023 0.666 RESID 12 (R): -2.507 0.036 -0.037 0.483 0.672 0.046 RESID 13 (A): -3.858 0.243 0.658 -0.286 0.221 -0.058 RESID 14 (L): 1.074 0.071 0.006 0.470 1.503 0.176 RESID 15 (V): 0.504 0.334 1.169 -1.238 0.784 0.490 RESID 16 (E): 0.462 0.311 -0.672 -0.552 0.185 -0.195 RESID 17 (S): -0.762 0.301 -1.855 -0.958 1.213 -0.652 RESID 18 (A): 0.080 0.239 0.031 -0.247 0.791 0.047 RESID 19 (G): -0.629 ----- 0.171 -0.112 ----- -0.295 RESID 20 (E): -2.896 -0.238 1.103 1.403 0.140 -0.027 RESID 21 (T): -2.597 0.149 1.396 -0.030 0.119 -0.002 RESID 22 (D): -0.628 -0.003 0.558 0.900 0.522 -0.015 RESID 23 (G): -2.012 ----- 0.439 1.183 ----- 0.459 RESID 24 (T): 1.914 -0.076 0.171 2.157 0.294 -0.133 RESID 25 (D): 4.013 0.078 0.821 0.334 -0.547 0.173 RESID 26 (L): -1.034 -0.180 1.045 0.101 -1.629 0.151 RESID 27 (S): -0.332 -0.161 -0.400 1.403 0.116 0.122 RESID 28 (G): -4.254 ----- -0.403 -0.428 ----- -0.200 RESID 29 (D): -1.424 0.120 0.915 -0.063 0.376 0.310 RESID 30 (F): 2.250 0.138 -0.325 0.570 1.466 -0.096 RESID 31 (L): -3.424 -0.147 -0.268 1.341 0.655 -0.115 RESID 32 (D): -3.660 0.485 0.471 0.162 0.929 -0.077 RESID 33 (L): 1.386 -0.165 -0.290 0.260 -2.112 -0.052 RESID 34 (R): -1.909 -0.149 1.830 1.069 -1.618 0.566 RESID 35 (F): 1.948 0.282 1.072 -0.068 -0.775 -0.777 RESID 36 (E): -0.508 0.225 -0.282 0.187 0.410 0.694 RESID 37 (D): -1.629 0.266 0.369 -0.017 0.141 -0.337 RESID 38 (I): 1.698 0.140 -0.495 1.232 0.879 0.411 RESID 39 (G): -1.359 ----- 0.288 0.895 ----- 0.109 RESID 40 (Y): 1.507 -0.017 -0.749 -0.478 1.502 -0.403 RESID 41 (D): -0.362 -0.014 -1.273 -1.748 -0.912 -0.474 RESID 42 (S): -2.009 0.053 -0.713 -0.824 3.314 ----- RESID 43 (L): 2.282 0.230 0.716 0.927 -0.274 -0.547 RESID 44 (A): 3.026 0.281 2.580 0.346 0.237 0.218 RESID 45 (L): 0.965 -0.322 0.730 1.305 0.412 0.760 RESID 46 (M): 0.542 0.343 2.096 -1.184 0.266 -0.108 RESID 47 (E): 1.180 0.182 0.392 -0.100 -0.278 -0.046 RESID 48 (T): 1.779 0.022 -0.290 0.701 -0.756 0.234 RESID 49 (A): 0.748 -0.142 -0.776 1.144 -0.568 0.402 RESID 50 (A): -1.297 -0.153 1.914 0.954 -0.126 -0.206 RESID 51 (R): 1.035 0.110 0.987 1.072 0.497 0.038 RESID 52 (L): 1.295 0.103 0.572 0.817 0.948 0.681 RESID 53 (E): -1.350 0.134 -0.082 0.288 -0.294 0.392 RESID 54 (S): -0.508 0.101 1.181 -0.087 0.610 -0.292 RESID 55 (R): 0.829 0.016 0.354 0.852 0.230 0.588 RESID 56 (Y): -1.450 0.080 0.838 1.107 -0.017 0.202 RESID 57 (G): 0.885 ----- 0.302 2.428 ----- -0.222 RESID 58 (V): -2.780 0.052 -0.023 -0.085 -0.005 -0.040 RESID 59 (S): 2.070 -0.269 0.307 -0.424 -0.154 0.357 RESID 60 (I): -0.662 0.218 ----- -0.494 1.200 -0.660 RESID 61 (P): ----- 0.078 0.410 0.950 0.211 ----- RESID 62 (D): 1.720 0.262 -0.404 -0.874 -0.003 0.162 RESID 63 (D): -0.136 0.109 -0.827 -1.289 -0.534 -0.123 RESID 64 (V): -1.806 -0.033 -0.608 0.284 1.291 -0.263 RESID 65 (A): 0.041 -0.220 -1.595 0.144 0.135 0.575 RESID 66 (G): -4.561 ----- -0.692 0.558 ----- 0.244 RESID 67 (R): -2.725 0.283 0.123 -0.171 1.247 -0.238 RESID 68 (V): -0.745 0.360 -0.035 0.777 0.358 -0.009 RESID 69 (D): 2.764 0.158 1.206 0.272 0.798 -0.144 RESID 70 (T): -4.963 -0.460 ----- -0.883 1.024 -1.587 RESID 71 (P): ----- 0.017 -0.241 0.557 1.214 ----- RESID 72 (R): 0.920 -0.370 -0.844 0.950 1.323 1.264 RESID 73 (E): -3.998 0.134 1.279 0.279 0.611 0.100 RESID 74 (L): -0.915 0.180 -1.291 0.701 0.584 0.205 RESID 75 (L): 1.474 -0.103 0.484 0.167 0.943 0.028 RESID 76 (D): -1.258 0.188 1.663 -0.201 -0.842 0.983 RESID 77 (L): 2.663 0.347 1.405 0.514 1.077 0.377 RESID 78 (I): 0.211 0.126 -0.535 0.677 1.000 -0.086 RESID 79 (N): -0.152 0.578 1.265 -0.541 -0.477 0.141 RESID 80 (G): 2.428 ----- 0.526 0.272 ----- 0.105 RESID 81 (A): -0.031 0.345 0.765 0.081 0.035 0.077 RESID 82 (L): 0.459 0.213 0.647 -0.102 1.151 -0.170 RESID 83 (A): -0.186 0.266 -0.300 -0.874 0.589 -0.153 RESID 84 (E): -0.776 0.081 -1.030 -0.161 -0.074 -0.271 RESID 85 (A): 3.472 0.087 -0.864 0.275 0.550 0.118 DATA CS_STAT_INFO N RMS: 1.950 ppm Count: 81 Average Difference: 0.240 +/- 1.947 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 91 Average Difference: -0.110 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 82 Average Difference: -0.197 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 84 Average Difference: -0.266 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 77 Average Difference: -0.359 +/- 0.907 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 80 Average Difference: -0.072 +/- 0.426 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.044 0.235 RESID 2 (A): C 173.785 173.785 176.785 -3.000 RESID 2 (A): CA 52.136 52.136 53.898 -1.762 RESID 2 (A): CB 20.083 20.083 18.032 2.051 RESID 3 (T): N 117.799 117.799 113.248 4.551 RESID 3 (T): HA 4.398 4.398 3.892 0.506 RESID 3 (T): C 172.979 172.979 173.895 -0.916 RESID 3 (T): CA 62.907 62.907 63.080 -0.173 RESID 3 (T): CB 70.082 70.082 67.825 2.257 RESID 3 (T): H 8.703 8.703 7.794 0.909 RESID 4 (L): N 124.656 124.656 120.216 4.440 RESID 4 (L): HA 4.373 4.373 4.397 -0.024 RESID 4 (L): C 177.215 177.215 176.806 0.409 RESID 4 (L): CA 54.852 54.852 53.584 1.268 RESID 4 (L): CB 42.864 42.864 42.800 0.064 RESID 4 (L): H 8.155 8.155 8.297 -0.142 RESID 5 (L): N 124.772 124.772 120.332 4.440 RESID 5 (L): HA 4.530 4.530 4.117 0.413 RESID 5 (L): C 177.915 177.915 176.411 1.504 RESID 5 (L): CA 55.564 55.564 54.762 0.802 RESID 5 (L): CB 42.806 42.806 42.236 0.570 RESID 5 (L): H 9.421 9.421 8.612 0.809 RESID 6 (T): N 115.077 115.077 116.284 -1.207 RESID 6 (T): HA 4.745 4.745 4.721 0.024 RESID 6 (T): C 175.958 175.958 175.018 0.940 RESID 6 (T): CA 60.159 60.159 59.842 0.317 RESID 6 (T): CB 72.442 72.442 71.127 1.315 RESID 6 (T): H 9.006 9.006 8.333 0.673 RESID 7 (T): N 115.895 115.895 116.649 -0.754 RESID 7 (T): HA 3.867 3.867 4.042 -0.175 RESID 7 (T): C 176.622 176.622 176.668 -0.046 RESID 7 (T): CA 67.331 67.331 66.364 0.967 RESID 7 (T): CB 68.496 68.496 68.596 -0.100 RESID 7 (T): H 8.864 8.864 8.497 0.367 RESID 8 (D): N 120.253 120.253 119.492 0.761 RESID 8 (D): HA 4.629 4.629 4.439 0.190 RESID 8 (D): C 178.593 178.593 178.306 0.287 RESID 8 (D): CA 57.740 57.740 58.593 -0.853 RESID 8 (D): CB 41.273 41.273 40.591 0.682 RESID 8 (D): H 8.289 8.289 8.712 -0.423 RESID 9 (D): N 120.653 120.653 120.266 0.387 RESID 9 (D): HA 4.560 4.560 4.484 0.076 RESID 9 (D): C 179.465 179.465 178.353 1.112 RESID 9 (D): CA 57.608 57.608 56.771 0.837 RESID 9 (D): CB 41.559 41.559 40.748 0.811 RESID 9 (D): H 7.916 7.916 8.249 -0.333 RESID 10 (L): N 121.585 121.585 121.385 0.200 RESID 10 (L): HA 4.216 4.216 4.101 0.115 RESID 10 (L): C 177.517 177.517 178.347 -0.830 RESID 10 (L): CA 58.031 58.031 57.846 0.185 RESID 10 (L): CB 42.146 42.146 42.045 0.101 RESID 10 (L): H 8.086 8.086 8.192 -0.106 RESID 11 (R): N 120.099 120.099 118.525 1.574 RESID 11 (R): HA 3.514 3.514 3.539 -0.025 RESID 11 (R): C 177.769 177.769 178.312 -0.543 RESID 11 (R): CA 60.715 60.715 59.895 0.820 RESID 11 (R): CB 30.775 30.775 29.784 0.991 RESID 11 (R): H 8.852 8.852 8.183 0.669 RESID 12 (R): N 115.840 115.840 118.719 -2.879 RESID 12 (R): HA 4.032 4.032 4.066 -0.034 RESID 12 (R): C 178.492 178.492 178.483 0.009 RESID 12 (R): CA 59.592 59.592 59.005 0.587 RESID 12 (R): CB 30.583 30.583 30.108 0.475 RESID 12 (R): H 7.996 7.996 7.600 0.396 RESID 13 (A): N 120.184 120.184 123.023 -2.839 RESID 13 (A): HA 4.401 4.401 4.581 -0.180 RESID 13 (A): C 180.114 180.114 179.889 0.225 RESID 13 (A): CA 54.938 54.938 54.724 0.214 RESID 13 (A): CB 18.756 18.756 18.660 0.096 RESID 13 (A): H 7.705 7.705 7.856 -0.151 RESID 14 (L): N 119.427 119.427 119.947 -0.520 RESID 14 (L): HA 4.424 4.424 4.166 0.258 RESID 14 (L): C 179.766 179.766 178.802 0.964 RESID 14 (L): CA 57.568 57.568 58.062 -0.494 RESID 14 (L): CB 42.039 42.039 42.096 -0.057 RESID 14 (L): H 8.424 8.424 8.395 0.029 RESID 15 (V): N 121.004 121.004 118.768 2.236 RESID 15 (V): HA 3.920 3.920 3.606 0.314 RESID 15 (V): C 179.014 179.014 179.108 -0.094 RESID 15 (V): CA 66.259 66.259 66.547 -0.288 RESID 15 (V): CB 32.137 32.137 31.711 0.426 RESID 15 (V): H 8.519 8.519 7.461 1.058 RESID 16 (E): N 119.984 119.984 119.630 0.354 RESID 16 (E): HA 4.206 4.206 4.037 0.169 RESID 16 (E): C 178.547 178.547 177.859 0.688 RESID 16 (E): CA 59.042 59.042 59.189 -0.147 RESID 16 (E): CB 29.692 29.692 29.598 0.094 RESID 16 (E): H 8.218 8.218 8.098 0.120 RESID 17 (S): N 113.928 113.928 112.528 1.400 RESID 17 (S): HA 4.577 4.577 4.421 0.156 RESID 17 (S): C 174.273 174.273 173.594 0.679 RESID 17 (S): CA 59.940 59.940 59.544 0.396 RESID 17 (S): CB 64.378 64.378 63.913 0.465 RESID 17 (S): H 7.798 7.798 7.601 0.197 RESID 18 (A): N 123.357 123.357 125.033 -1.676 RESID 18 (A): HA 4.347 4.347 4.149 0.198 RESID 18 (A): C 178.292 178.292 177.871 0.421 RESID 18 (A): CA 52.991 52.991 52.000 0.991 RESID 18 (A): CB 19.965 19.965 18.505 1.460 RESID 18 (A): H 7.813 7.813 7.184 0.629 RESID 19 (G): N 107.711 107.711 110.585 -2.874 RESID 19 (G): C 174.440 174.440 173.957 0.483 RESID 19 (G): CA 45.650 45.650 46.350 -0.700 RESID 19 (G): H 8.256 8.256 8.547 -0.291 RESID 20 (E): N 120.763 120.763 118.985 1.778 RESID 20 (E): HA 4.477 4.477 4.442 0.035 RESID 20 (E): C 176.905 176.905 175.333 1.572 RESID 20 (E): CA 56.896 56.896 56.459 0.437 RESID 20 (E): CB 30.160 30.160 29.881 0.279 RESID 20 (E): H 8.508 8.508 8.043 0.465 RESID 21 (T): N 114.316 114.316 116.903 -2.587 RESID 21 (T): HA 4.529 4.529 4.393 0.136 RESID 21 (T): C 174.564 174.564 173.181 1.383 RESID 21 (T): CA 61.942 61.942 61.315 0.627 RESID 21 (T): CB 70.323 70.323 69.756 0.567 RESID 21 (T): H 8.258 8.258 7.867 0.391 RESID 22 (D): N 122.479 122.479 121.329 1.150 RESID 22 (D): HA 4.728 4.728 4.704 0.024 RESID 22 (D): C 176.913 176.913 177.752 -0.839 RESID 22 (D): CA 54.806 54.806 53.700 1.106 RESID 22 (D): CB 41.144 41.144 41.815 -0.671 RESID 22 (D): H 8.506 8.506 8.339 0.167 RESID 23 (G): N 109.608 109.608 112.537 -2.929 RESID 23 (G): C 174.806 174.806 174.567 0.239 RESID 23 (G): CA 45.969 45.969 46.380 -0.411 RESID 23 (G): H 8.503 8.503 8.901 -0.398 RESID 24 (T): N 116.205 116.205 111.872 4.333 RESID 24 (T): HA 4.333 4.333 3.926 0.407 RESID 24 (T): C 174.247 174.247 173.372 0.875 RESID 24 (T): CA 63.240 63.240 63.172 0.068 RESID 24 (T): CB 70.056 70.056 67.996 2.060 RESID 24 (T): H 8.152 8.152 7.922 0.230 RESID 25 (D): N 124.096 124.096 120.045 4.051 RESID 25 (D): HA 4.718 4.718 4.713 0.005 RESID 25 (D): C 176.223 176.223 174.793 1.430 RESID 25 (D): CA 54.536 54.536 53.512 1.024 RESID 25 (D): CB 41.163 41.163 42.341 -1.178 RESID 25 (D): H 8.620 8.620 8.412 0.208 RESID 26 (L): N 123.934 123.934 123.667 0.267 RESID 26 (L): HA 4.365 4.365 4.553 -0.188 RESID 26 (L): C 176.356 176.356 175.386 0.970 RESID 26 (L): CA 54.374 54.374 54.321 0.053 RESID 26 (L): CB 41.235 41.235 43.547 -2.312 RESID 26 (L): H 8.482 8.482 8.369 0.113 RESID 27 (S): N 115.330 115.330 116.790 -1.460 RESID 27 (S): HA 4.300 4.300 4.635 -0.335 RESID 27 (S): C 175.077 175.077 174.453 0.624 RESID 27 (S): CA 59.917 59.917 58.575 1.342 RESID 27 (S): CB 64.229 64.229 63.633 0.596 RESID 27 (S): H 8.214 8.214 8.450 -0.236 RESID 28 (G): N 111.630 111.630 116.430 -4.800 RESID 28 (G): C 174.303 174.303 173.281 1.022 RESID 28 (G): CA 45.500 45.500 44.749 0.751 RESID 28 (G): H 8.592 8.592 8.467 0.125 RESID 29 (D): N 123.552 123.552 123.370 0.182 RESID 29 (D): HA 4.851 4.851 4.719 0.132 RESID 29 (D): C 176.494 176.494 176.255 0.239 RESID 29 (D): CA 54.312 54.312 53.418 0.894 RESID 29 (D): CB 39.771 39.771 39.831 -0.060 RESID 29 (D): H 8.690 8.690 8.566 0.123 RESID 30 (F): N 122.578 122.578 122.237 0.341 RESID 30 (F): HA 4.764 4.764 4.756 0.008 RESID 30 (F): C 175.529 175.529 175.319 0.210 RESID 30 (F): CA 57.493 57.493 56.661 0.832 RESID 30 (F): CB 40.639 40.639 38.821 1.818 RESID 30 (F): H 8.076 8.076 7.780 0.296 RESID 31 (L): N 119.188 119.188 120.901 -1.713 RESID 31 (L): HA 3.302 3.302 3.841 -0.539 RESID 31 (L): C 176.503 176.503 177.286 -0.783 RESID 31 (L): CA 57.940 57.940 56.343 1.597 RESID 31 (L): CB 42.218 42.218 40.819 1.399 RESID 31 (L): H 7.535 7.535 7.322 0.213 RESID 32 (D): N 112.101 112.101 116.221 -4.120 RESID 32 (D): HA 5.047 5.047 4.642 0.405 RESID 32 (D): C 176.064 176.064 175.113 0.951 RESID 32 (D): CA 53.755 53.755 54.251 -0.496 RESID 32 (D): CB 41.824 41.824 40.983 0.841 RESID 32 (D): H 8.087 8.087 7.763 0.324 RESID 33 (L): N 122.380 122.380 121.598 0.782 RESID 33 (L): HA 4.309 4.309 4.569 -0.260 RESID 33 (L): C 174.879 174.879 175.222 -0.343 RESID 33 (L): CA 54.566 54.566 53.578 0.988 RESID 33 (L): CB 42.528 42.528 44.068 -1.540 RESID 33 (L): H 7.222 7.222 7.125 0.097 RESID 34 (R): N 116.439 116.439 123.476 -7.037 RESID 34 (R): HA 4.725 4.725 4.347 0.378 RESID 34 (R): C 179.778 179.778 177.056 2.722 RESID 34 (R): CA 55.536 55.536 55.134 0.402 RESID 34 (R): CB 30.173 30.173 31.283 -1.110 RESID 34 (R): H 8.487 8.487 8.311 0.176 RESID 35 (F): N 123.548 123.548 121.597 1.951 RESID 35 (F): HA 4.385 4.385 4.109 0.276 RESID 35 (F): C 178.776 178.776 177.754 1.022 RESID 35 (F): CA 63.121 63.121 62.670 0.450 RESID 35 (F): CB 37.967 37.967 38.460 -0.493 RESID 35 (F): H 8.455 8.455 8.142 0.313 RESID 36 (E): N 117.380 117.380 118.426 -1.046 RESID 36 (E): HA 4.358 4.358 4.087 0.271 RESID 36 (E): C 178.612 178.612 179.128 -0.516 RESID 36 (E): CA 59.145 59.145 59.299 -0.154 RESID 36 (E): CB 29.301 29.301 29.114 0.187 RESID 36 (E): H 9.560 9.560 8.679 0.881 RESID 37 (D): N 118.596 118.596 120.825 -2.229 RESID 37 (D): HA 4.810 4.810 4.541 0.269 RESID 37 (D): C 177.993 177.993 177.689 0.304 RESID 37 (D): CA 56.474 56.474 56.493 -0.019 RESID 37 (D): CB 41.411 41.411 41.253 0.158 RESID 37 (D): H 7.546 7.546 7.759 -0.213 RESID 38 (I): N 113.080 113.080 112.617 0.463 RESID 38 (I): HA 4.663 4.663 4.506 0.157 RESID 38 (I): C 176.140 176.140 176.025 0.115 RESID 38 (I): CA 62.038 62.038 60.665 1.373 RESID 38 (I): CB 38.755 38.755 37.555 1.200 RESID 38 (I): H 7.725 7.725 7.540 0.185 RESID 39 (G): N 107.376 107.376 108.857 -1.481 RESID 39 (G): C 174.497 174.497 174.377 0.120 RESID 39 (G): CA 46.580 46.580 45.901 0.679 RESID 39 (G): H 7.736 7.736 7.553 0.183 RESID 40 (Y): N 121.883 121.883 120.575 1.308 RESID 40 (Y): HA 4.583 4.583 4.558 0.025 RESID 40 (Y): C 174.479 174.479 175.313 -0.834 RESID 40 (Y): CA 58.153 58.153 58.534 -0.381 RESID 40 (Y): CB 40.535 40.535 38.641 1.894 RESID 40 (Y): H 8.059 8.059 8.598 -0.539 RESID 41 (D): N 124.021 124.021 123.999 0.022 RESID 41 (D): HA 4.739 4.739 4.838 -0.099 RESID 41 (D): C 175.831 175.831 177.102 -1.271 RESID 41 (D): CA 52.669 52.669 53.988 -1.319 RESID 41 (D): CB 42.015 42.015 42.994 -0.979 RESID 41 (D): H 7.992 7.992 8.385 -0.393 RESID 42 (S): N 114.198 114.198 115.990 -1.792 RESID 42 (S): HA 4.272 4.272 4.209 0.063 RESID 42 (S): C 176.102 176.102 176.833 -0.731 RESID 42 (S): CA 60.657 60.657 61.478 -0.821 RESID 42 (S): CB 66.110 66.110 62.657 3.453 RESID 43 (L): N 124.254 124.254 121.007 3.247 RESID 43 (L): HA 4.269 4.269 4.139 0.130 RESID 43 (L): C 179.140 179.140 179.033 0.107 RESID 43 (L): CA 58.567 58.567 57.038 1.529 RESID 43 (L): CB 41.178 41.178 40.988 0.190 RESID 43 (L): H 7.792 7.792 8.232 -0.440 RESID 44 (A): N 123.473 123.473 121.863 1.610 RESID 44 (A): HA 4.318 4.318 4.143 0.175 RESID 44 (A): C 181.903 181.903 180.062 1.841 RESID 44 (A): CA 55.068 55.068 54.863 0.205 RESID 44 (A): CB 18.556 18.556 18.404 0.152 RESID 44 (A): H 8.140 8.140 8.092 0.048 RESID 45 (L): N 121.524 121.524 121.121 0.403 RESID 45 (L): HA 3.898 3.898 4.107 -0.209 RESID 45 (L): C 179.040 179.040 178.531 0.509 RESID 45 (L): CA 58.475 58.475 57.566 0.908 RESID 45 (L): CB 41.780 41.780 40.961 0.819 RESID 45 (L): H 8.442 8.442 7.978 0.464 RESID 46 (M): N 119.769 119.769 118.271 1.498 RESID 46 (M): HA 4.265 4.265 3.922 0.343 RESID 46 (M): C 180.609 180.609 178.579 2.030 RESID 46 (M): CA 58.853 58.853 59.971 -1.118 RESID 46 (M): CB 32.119 32.119 31.888 0.231 RESID 46 (M): H 8.234 8.234 8.096 0.138 RESID 47 (E): N 121.097 121.097 119.552 1.545 RESID 47 (E): HA 4.228 4.228 4.057 0.171 RESID 47 (E): C 179.333 179.333 179.359 -0.026 RESID 47 (E): CA 59.644 59.644 59.722 -0.078 RESID 47 (E): CB 28.977 28.977 29.312 -0.335 RESID 47 (E): H 8.517 8.517 8.368 0.149 RESID 48 (T): N 118.834 118.834 116.572 2.262 RESID 48 (T): HA 3.961 3.961 4.122 -0.161 RESID 48 (T): C 176.348 176.348 176.500 -0.152 RESID 48 (T): CA 67.842 67.842 66.217 1.625 RESID 48 (T): CB 68.056 68.056 68.903 -0.847 RESID 48 (T): H 8.325 8.325 7.842 0.483 RESID 49 (A): N 123.924 123.924 123.465 0.459 RESID 49 (A): HA 3.926 3.926 4.037 -0.111 RESID 49 (A): C 178.608 178.608 179.372 -0.764 RESID 49 (A): CA 56.247 56.247 55.116 1.131 RESID 49 (A): CB 17.569 17.569 18.154 -0.585 RESID 49 (A): H 8.747 8.747 8.388 0.359 RESID 50 (A): N 119.691 119.691 120.832 -1.141 RESID 50 (A): HA 4.269 4.269 4.389 -0.120 RESID 50 (A): C 181.310 181.310 179.299 2.011 RESID 50 (A): CA 55.422 55.422 54.579 0.843 RESID 50 (A): CB 18.171 18.171 18.449 -0.278 RESID 50 (A): H 8.245 8.245 8.682 -0.437 RESID 51 (R): N 119.913 119.913 119.486 0.427 RESID 51 (R): HA 4.247 4.247 4.146 0.101 RESID 51 (R): C 179.808 179.808 178.721 1.087 RESID 51 (R): CA 59.673 59.673 58.394 1.279 RESID 51 (R): CB 30.539 30.539 29.884 0.655 RESID 51 (R): H 8.129 8.129 7.619 0.510 RESID 52 (L): N 120.624 120.624 119.795 0.829 RESID 52 (L): HA 4.319 4.319 4.193 0.126 RESID 52 (L): C 179.192 179.192 178.951 0.241 RESID 52 (L): CA 58.253 58.253 58.025 0.228 RESID 52 (L): CB 42.812 42.812 41.713 1.099 RESID 52 (L): H 8.423 8.423 7.758 0.665 RESID 53 (E): N 119.779 119.779 120.652 -0.873 RESID 53 (E): HA 4.108 4.108 4.008 0.100 RESID 53 (E): C 179.388 179.388 179.627 -0.239 RESID 53 (E): CA 60.211 60.211 59.938 0.273 RESID 53 (E): CB 29.143 29.143 29.341 -0.198 RESID 53 (E): H 8.974 8.974 8.765 0.209 RESID 54 (S): N 113.169 113.169 114.007 -0.838 RESID 54 (S): HA 4.384 4.384 4.260 0.124 RESID 54 (S): C 176.953 176.953 175.674 1.279 RESID 54 (S): CA 61.279 61.279 61.890 -0.611 RESID 54 (S): CB 63.402 63.402 63.095 0.307 RESID 54 (S): H 8.037 8.037 8.411 -0.374 RESID 55 (R): N 120.851 120.851 119.700 1.151 RESID 55 (R): HA 4.100 4.100 4.160 -0.060 RESID 55 (R): C 177.905 177.905 177.560 0.345 RESID 55 (R): CA 58.949 58.949 57.856 1.093 RESID 55 (R): CB 30.896 30.896 30.473 0.423 RESID 55 (R): H 8.099 8.099 7.426 0.673 RESID 56 (Y): N 113.669 113.669 115.624 -1.955 RESID 56 (Y): HA 4.687 4.687 4.547 0.140 RESID 56 (Y): C 176.069 176.069 176.199 -0.130 RESID 56 (Y): CA 59.055 59.055 58.932 0.123 RESID 56 (Y): CB 39.465 39.465 39.563 -0.098 RESID 56 (Y): H 8.158 8.158 8.170 -0.012 RESID 57 (G): N 109.856 109.856 109.114 0.742 RESID 57 (G): C 174.642 174.642 173.856 0.786 RESID 57 (G): CA 47.476 47.476 45.022 2.454 RESID 57 (G): H 7.982 7.982 8.109 -0.127 RESID 58 (V): N 112.572 112.572 116.047 -3.475 RESID 58 (V): HA 4.676 4.676 4.587 0.089 RESID 58 (V): C 174.069 174.069 173.797 0.272 RESID 58 (V): CA 59.313 59.313 59.547 -0.234 RESID 58 (V): CB 34.744 34.744 34.816 -0.071 RESID 58 (V): H 7.497 7.497 7.407 0.090 RESID 59 (S): N 117.179 117.179 114.969 2.210 RESID 59 (S): HA 4.846 4.846 5.188 -0.342 RESID 59 (S): C 173.699 173.699 173.441 0.258 RESID 59 (S): CA 57.401 57.401 58.008 -0.607 RESID 59 (S): CB 64.502 64.502 64.388 0.114 RESID 59 (S): H 8.489 8.489 8.147 0.342 RESID 60 (I): N 125.858 125.858 126.686 -0.828 RESID 60 (I): HA 4.651 4.651 4.569 0.082 RESID 60 (I): CA 57.694 57.694 58.356 -0.662 RESID 60 (I): CB 40.500 40.500 39.109 1.391 RESID 60 (I): H 8.222 8.222 9.213 -0.990 RESID 61 (P): HA 4.530 4.530 4.377 0.153 RESID 61 (P): C 177.512 177.512 176.658 0.854 RESID 61 (P): CA 63.561 63.561 62.904 0.657 RESID 61 (P): CB 32.770 32.770 32.340 0.430 RESID 62 (D): N 123.459 123.459 124.173 -0.714 RESID 62 (D): HA 4.449 4.449 4.202 0.247 RESID 62 (D): C 177.284 177.284 178.429 -1.145 RESID 62 (D): CA 57.112 57.112 57.919 -0.807 RESID 62 (D): CB 40.740 40.740 40.728 0.012 RESID 62 (D): H 8.831 8.831 8.777 0.054 RESID 63 (D): N 116.794 116.794 117.768 -0.974 RESID 63 (D): HA 4.529 4.529 4.456 0.073 RESID 63 (D): C 177.294 177.294 178.166 -0.872 RESID 63 (D): CA 54.956 54.956 56.409 -1.453 RESID 63 (D): CB 39.687 39.687 40.771 -1.084 RESID 63 (D): H 8.617 8.617 8.551 0.066 RESID 64 (V): N 119.209 119.209 119.060 0.149 RESID 64 (V): HA 3.812 3.812 3.792 0.020 RESID 64 (V): C 177.556 177.556 177.643 -0.087 RESID 64 (V): CA 65.179 65.179 64.750 0.429 RESID 64 (V): CB 32.413 32.413 31.054 1.359 RESID 64 (V): H 7.407 7.407 7.642 -0.235 RESID 65 (A): N 122.418 122.418 122.812 -0.394 RESID 65 (A): HA 3.987 3.987 4.231 -0.244 RESID 65 (A): C 177.994 177.994 178.901 -0.907 RESID 65 (A): CA 54.842 54.842 54.827 0.015 RESID 65 (A): CB 18.522 18.522 18.678 -0.157 RESID 65 (A): H 8.246 8.246 7.562 0.684 RESID 66 (G): N 100.378 100.378 103.950 -3.572 RESID 66 (G): C 174.387 174.387 174.456 -0.069 RESID 66 (G): CA 46.015 46.015 45.033 0.982 RESID 66 (G): H 8.021 8.021 7.806 0.215 RESID 67 (R): N 116.838 116.838 119.005 -2.167 RESID 67 (R): HA 4.623 4.623 4.578 0.045 RESID 67 (R): C 176.509 176.509 175.977 0.532 RESID 67 (R): CA 55.883 55.883 55.542 0.341 RESID 67 (R): CB 31.911 31.911 31.509 0.403 RESID 67 (R): H 7.483 7.483 7.515 -0.032 RESID 68 (V): N 114.649 114.649 118.196 -3.547 RESID 68 (V): HA 4.468 4.468 4.265 0.203 RESID 68 (V): C 175.192 175.192 174.982 0.210 RESID 68 (V): CA 61.819 61.819 60.868 0.951 RESID 68 (V): CB 33.624 33.624 33.024 0.600 RESID 68 (V): H 7.284 7.284 7.339 -0.055 RESID 69 (D): N 120.972 120.972 121.983 -1.011 RESID 69 (D): HA 5.264 5.264 4.847 0.417 RESID 69 (D): C 176.970 176.970 175.567 1.403 RESID 69 (D): CA 55.811 55.811 56.121 -0.310 RESID 69 (D): CB 44.441 44.441 42.029 2.412 RESID 69 (D): H 9.167 9.167 8.848 0.319 RESID 70 (T): N 108.311 108.311 108.132 0.179 RESID 70 (T): HA 4.939 4.939 4.738 0.201 RESID 70 (T): CA 57.823 57.823 58.648 -0.825 RESID 70 (T): CB 71.412 71.412 70.196 1.216 RESID 70 (T): H 7.477 7.477 7.631 -0.154 RESID 71 (P): HA 4.235 4.235 4.281 -0.046 RESID 71 (P): C 177.422 177.422 177.889 -0.467 RESID 71 (P): CA 66.002 66.002 66.059 -0.057 RESID 71 (P): CB 32.686 32.686 31.596 1.089 RESID 72 (R): N 117.972 117.972 115.971 2.001 RESID 72 (R): HA 3.609 3.609 4.032 -0.423 RESID 72 (R): C 177.616 177.616 178.330 -0.714 RESID 72 (R): CA 60.243 60.243 59.237 1.006 RESID 72 (R): CB 30.524 30.524 29.159 1.365 RESID 72 (R): H 9.016 9.016 8.287 0.729 RESID 73 (E): N 116.790 116.790 120.131 -3.341 RESID 73 (E): HA 4.242 4.242 4.129 0.113 RESID 73 (E): C 180.200 180.200 178.851 1.349 RESID 73 (E): CA 59.226 59.226 58.824 0.402 RESID 73 (E): CB 30.069 30.069 28.956 1.113 RESID 73 (E): H 7.838 7.838 7.922 -0.084 RESID 74 (L): N 120.656 120.656 121.753 -1.097 RESID 74 (L): HA 4.313 4.313 4.179 0.134 RESID 74 (L): C 177.023 177.023 178.180 -1.157 RESID 74 (L): CA 58.179 58.179 57.236 0.943 RESID 74 (L): CB 42.292 42.292 41.519 0.773 RESID 74 (L): H 7.703 7.703 7.389 0.314 RESID 75 (L): N 121.434 121.434 120.492 0.942 RESID 75 (L): HA 3.894 3.894 3.905 -0.011 RESID 75 (L): C 178.169 178.169 178.802 -0.633 RESID 75 (L): CA 58.562 58.562 58.947 -0.385 RESID 75 (L): CB 42.408 42.408 40.472 1.935 RESID 75 (L): H 8.743 8.743 8.465 0.278 RESID 76 (D): N 117.849 117.849 118.581 -0.732 RESID 76 (D): HA 4.488 4.488 4.339 0.149 RESID 76 (D): C 180.127 180.127 178.770 1.357 RESID 76 (D): CA 57.487 57.487 57.220 0.267 RESID 76 (D): CB 40.085 40.085 40.946 -0.861 RESID 76 (D): H 8.711 8.711 7.967 0.744 RESID 77 (L): N 123.252 123.252 120.655 2.597 RESID 77 (L): HA 4.303 4.303 3.964 0.339 RESID 77 (L): C 180.621 180.621 179.104 1.517 RESID 77 (L): CA 58.439 58.439 57.917 0.522 RESID 77 (L): CB 42.905 42.905 41.896 1.009 RESID 77 (L): H 8.009 8.009 7.440 0.569 RESID 78 (I): N 120.216 120.216 119.950 0.266 RESID 78 (I): HA 3.750 3.750 3.613 0.137 RESID 78 (I): C 177.713 177.713 178.284 -0.571 RESID 78 (I): CA 64.757 64.757 64.322 0.435 RESID 78 (I): CB 37.402 37.402 36.552 0.850 RESID 78 (I): H 8.294 8.294 8.064 0.230 RESID 79 (N): N 118.191 118.191 118.257 -0.066 RESID 79 (N): HA 4.912 4.912 4.450 0.462 RESID 79 (N): C 179.524 179.524 178.390 1.134 RESID 79 (N): CA 55.473 55.473 55.987 -0.514 RESID 79 (N): CB 37.331 37.331 37.814 -0.483 RESID 79 (N): H 8.887 8.887 8.735 0.152 RESID 80 (G): N 110.387 110.387 108.414 1.973 RESID 80 (G): C 175.783 175.783 175.355 0.428 RESID 80 (G): CA 47.166 47.166 46.660 0.506 RESID 80 (G): H 8.436 8.436 8.187 0.249 RESID 81 (A): N 124.420 124.420 124.485 -0.065 RESID 81 (A): HA 4.460 4.460 4.258 0.202 RESID 81 (A): C 179.892 179.892 179.374 0.518 RESID 81 (A): CA 54.389 54.389 54.465 -0.076 RESID 81 (A): CB 18.824 18.824 18.522 0.302 RESID 81 (A): H 7.606 7.606 7.785 -0.179 RESID 82 (L): N 120.239 120.239 118.380 1.859 RESID 82 (L): HA 4.214 4.214 4.182 0.032 RESID 82 (L): C 178.884 178.884 177.488 1.396 RESID 82 (L): CA 57.098 57.098 56.379 0.719 RESID 82 (L): CB 42.739 42.739 42.145 0.594 RESID 82 (L): H 8.285 8.285 8.291 -0.006 RESID 83 (A): N 121.614 121.614 121.108 0.506 RESID 83 (A): HA 4.299 4.299 4.165 0.134 RESID 83 (A): C 178.788 178.788 178.747 0.041 RESID 83 (A): CA 54.049 54.049 54.442 -0.393 RESID 83 (A): CB 18.944 18.944 18.566 0.378 RESID 83 (A): H 7.973 7.973 7.319 0.654 RESID 84 (E): N 117.412 117.412 117.956 -0.544 RESID 84 (E): HA 4.385 4.385 4.388 -0.003 RESID 84 (E): C 176.406 176.406 175.272 1.134 RESID 84 (E): CA 56.872 56.872 55.838 1.034 RESID 84 (E): CB 29.773 29.773 29.460 0.313 RESID 84 (E): H 7.753 7.753 8.038 -0.285 RESID 85 (A): N 124.256 124.256 119.520 4.736 RESID 85 (A): HA 4.471 4.471 4.642 -0.171 RESID 85 (A): C 176.625 176.625 175.156 1.469 RESID 85 (A): CA 52.679 52.679 51.325 1.354 RESID 85 (A): CB 19.702 19.702 20.825 -1.123 RESID 85 (A): H 7.832 7.832 7.034 0.798 N HA C CA CB H RESID 3 (T): 4.551 0.506 -0.916 -0.173 2.257 0.909 RESID 4 (L): 4.440 -0.024 0.409 1.268 0.064 -0.142 RESID 5 (L): 4.440 0.413 1.504 0.802 0.570 0.809 RESID 6 (T): -1.207 0.024 0.940 0.317 1.315 0.673 RESID 7 (T): -0.754 -0.175 -0.046 0.967 -0.100 0.367 RESID 8 (D): 0.761 0.190 0.287 -0.853 0.682 -0.423 RESID 9 (D): 0.387 0.076 1.112 0.837 0.811 -0.333 RESID 10 (L): 0.200 0.115 -0.830 0.185 0.101 -0.106 RESID 11 (R): 1.574 -0.025 -0.543 0.820 0.991 0.669 RESID 12 (R): -2.879 -0.034 0.009 0.587 0.475 0.396 RESID 13 (A): -2.839 -0.180 0.225 0.214 0.096 -0.151 RESID 14 (L): -0.520 0.258 0.964 -0.494 -0.057 0.029 RESID 15 (V): 2.236 0.314 -0.094 -0.288 0.426 1.058 RESID 16 (E): 0.354 0.169 0.688 -0.147 0.094 0.120 RESID 17 (S): 1.400 0.156 0.679 0.396 0.465 0.197 RESID 18 (A): -1.676 0.198 0.421 0.991 1.460 0.629 RESID 19 (G): -2.874 ----- 0.483 -0.700 ----- -0.291 RESID 20 (E): 1.778 0.035 1.572 0.437 0.279 0.465 RESID 21 (T): -2.587 0.136 1.383 0.627 0.567 0.391 RESID 22 (D): 1.150 0.024 -0.839 1.106 -0.671 0.167 RESID 23 (G): -2.929 ----- 0.239 -0.411 ----- -0.398 RESID 24 (T): 4.333 0.407 0.875 0.068 2.060 0.230 RESID 25 (D): 4.051 0.005 1.430 1.024 -1.178 0.208 RESID 26 (L): 0.267 -0.188 0.970 0.053 -2.312 0.113 RESID 27 (S): -1.460 -0.335 0.624 1.342 0.596 -0.236 RESID 28 (G): -4.800 ----- 1.022 0.751 ----- 0.125 RESID 29 (D): 0.182 0.132 0.239 0.894 -0.060 0.123 RESID 30 (F): 0.341 0.008 0.210 0.832 1.818 0.296 RESID 31 (L): -1.713 -0.539 -0.783 1.597 1.399 0.213 RESID 32 (D): -4.120 0.405 0.951 -0.496 0.841 0.324 RESID 33 (L): 0.782 -0.260 -0.343 0.988 -1.540 0.097 RESID 34 (R): -7.037 0.378 2.722 0.402 -1.110 0.176 RESID 35 (F): 1.951 0.276 1.022 0.450 -0.493 0.313 RESID 36 (E): -1.046 0.271 -0.516 -0.154 0.187 0.881 RESID 37 (D): -2.229 0.269 0.304 -0.019 0.158 -0.213 RESID 38 (I): 0.463 0.157 0.115 1.373 1.200 0.185 RESID 39 (G): -1.481 ----- 0.120 0.679 ----- 0.183 RESID 40 (Y): 1.308 0.025 -0.834 -0.381 1.894 -0.539 RESID 41 (D): 0.022 -0.099 -1.271 -1.319 -0.979 -0.393 RESID 42 (S): -1.792 0.063 -0.731 -0.821 3.453 ----- RESID 43 (L): 3.247 0.130 0.107 1.529 0.190 -0.440 RESID 44 (A): 1.610 0.175 1.841 0.205 0.152 0.048 RESID 45 (L): 0.403 -0.209 0.509 0.908 0.819 0.464 RESID 46 (M): 1.498 0.343 2.030 -1.118 0.231 0.138 RESID 47 (E): 1.545 0.171 -0.026 -0.078 -0.335 0.149 RESID 48 (T): 2.262 -0.161 -0.152 1.625 -0.847 0.483 RESID 49 (A): 0.459 -0.111 -0.764 1.131 -0.585 0.359 RESID 50 (A): -1.141 -0.120 2.011 0.843 -0.278 -0.437 RESID 51 (R): 0.427 0.101 1.087 1.279 0.655 0.510 RESID 52 (L): 0.829 0.126 0.241 0.228 1.099 0.665 RESID 53 (E): -0.873 0.100 -0.239 0.273 -0.198 0.209 RESID 54 (S): -0.838 0.124 1.279 -0.611 0.307 -0.374 RESID 55 (R): 1.151 -0.060 0.345 1.093 0.423 0.673 RESID 56 (Y): -1.955 0.140 -0.130 0.123 -0.098 -0.012 RESID 57 (G): 0.742 ----- 0.786 2.454 ----- -0.127 RESID 58 (V): -3.475 0.089 0.272 -0.234 -0.071 0.090 RESID 59 (S): 2.210 -0.342 0.258 -0.607 0.114 0.342 RESID 60 (I): -0.828 0.082 ----- -0.662 1.391 -0.990 RESID 61 (P): ----- 0.153 0.854 0.657 0.430 ----- RESID 62 (D): -0.714 0.247 -1.145 -0.807 0.012 0.054 RESID 63 (D): -0.974 0.073 -0.872 -1.453 -1.084 0.066 RESID 64 (V): 0.149 0.020 -0.087 0.429 1.359 -0.235 RESID 65 (A): -0.394 -0.244 -0.907 0.015 -0.157 0.684 RESID 66 (G): -3.572 ----- -0.069 0.982 ----- 0.215 RESID 67 (R): -2.167 0.045 0.532 0.341 0.403 -0.032 RESID 68 (V): -3.547 0.203 0.210 0.951 0.600 -0.055 RESID 69 (D): -1.011 0.417 1.403 -0.310 2.412 0.319 RESID 70 (T): 0.179 0.201 ----- -0.825 1.216 -0.154 RESID 71 (P): ----- -0.046 -0.467 -0.057 1.089 ----- RESID 72 (R): 2.001 -0.423 -0.714 1.006 1.365 0.729 RESID 73 (E): -3.341 0.113 1.349 0.402 1.113 -0.084 RESID 74 (L): -1.097 0.134 -1.157 0.943 0.773 0.314 RESID 75 (L): 0.942 -0.011 -0.633 -0.385 1.935 0.278 RESID 76 (D): -0.732 0.149 1.357 0.267 -0.861 0.744 RESID 77 (L): 2.597 0.339 1.517 0.522 1.009 0.569 RESID 78 (I): 0.266 0.137 -0.571 0.435 0.850 0.230 RESID 79 (N): -0.066 0.462 1.134 -0.514 -0.483 0.152 RESID 80 (G): 1.973 ----- 0.428 0.506 ----- 0.249 RESID 81 (A): -0.065 0.202 0.518 -0.076 0.302 -0.179 RESID 82 (L): 1.859 0.032 1.396 0.719 0.594 -0.006 RESID 83 (A): 0.506 0.134 0.041 -0.393 0.378 0.654 RESID 84 (E): -0.544 -0.003 1.134 1.034 0.313 -0.285 RESID 85 (A): 4.736 -0.171 1.469 1.354 -1.123 0.798 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 81 Average Difference: 0.034 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 91 Average Difference: -0.118 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 82 Average Difference: -0.329 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 84 Average Difference: -0.311 +/- 0.784 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 77 Average Difference: -0.432 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 80 Average Difference: -0.174 +/- 0.386 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.632 -0.353 RESID 2 (A): C 173.785 173.785 177.276 -3.491 RESID 2 (A): CA 52.136 52.136 51.613 0.523 RESID 2 (A): CB 20.083 20.083 19.249 0.834 RESID 3 (T): N 117.799 117.799 121.752 -3.953 RESID 3 (T): HA 4.398 4.398 4.340 0.058 RESID 3 (T): C 172.979 172.979 173.244 -0.265 RESID 3 (T): CA 62.907 62.907 62.652 0.255 RESID 3 (T): CB 70.082 70.082 68.274 1.808 RESID 3 (T): H 8.703 8.703 8.702 0.001 RESID 4 (L): N 124.656 124.656 125.677 -1.021 RESID 4 (L): HA 4.373 4.373 4.545 -0.172 RESID 4 (L): C 177.215 177.215 175.113 2.102 RESID 4 (L): CA 54.852 54.852 53.361 1.491 RESID 4 (L): CB 42.864 42.864 45.267 -2.404 RESID 4 (L): H 8.155 8.155 7.849 0.306 RESID 5 (L): N 124.772 124.772 126.674 -1.902 RESID 5 (L): HA 4.530 4.530 4.303 0.227 RESID 5 (L): C 177.915 177.915 176.262 1.653 RESID 5 (L): CA 55.564 55.564 54.792 0.772 RESID 5 (L): CB 42.806 42.806 41.961 0.845 RESID 5 (L): H 9.421 9.421 8.236 1.185 RESID 6 (T): N 115.077 115.077 117.329 -2.252 RESID 6 (T): HA 4.745 4.745 4.679 0.066 RESID 6 (T): C 175.958 175.958 175.202 0.756 RESID 6 (T): CA 60.159 60.159 60.075 0.084 RESID 6 (T): CB 72.442 72.442 70.371 2.071 RESID 6 (T): H 9.006 9.006 7.931 1.075 RESID 7 (T): N 115.895 115.895 116.430 -0.535 RESID 7 (T): HA 3.867 3.867 4.010 -0.143 RESID 7 (T): C 176.622 176.622 176.720 -0.098 RESID 7 (T): CA 67.331 67.331 67.061 0.270 RESID 7 (T): CB 68.496 68.496 68.547 -0.051 RESID 7 (T): H 8.864 8.864 8.384 0.480 RESID 8 (D): N 120.253 120.253 119.981 0.272 RESID 8 (D): HA 4.629 4.629 4.485 0.144 RESID 8 (D): C 178.593 178.593 178.266 0.327 RESID 8 (D): CA 57.740 57.740 58.356 -0.616 RESID 8 (D): CB 41.273 41.273 40.327 0.946 RESID 8 (D): H 8.289 8.289 8.731 -0.442 RESID 9 (D): N 120.653 120.653 119.741 0.912 RESID 9 (D): HA 4.560 4.560 4.523 0.037 RESID 9 (D): C 179.465 179.465 178.269 1.196 RESID 9 (D): CA 57.608 57.608 56.758 0.850 RESID 9 (D): CB 41.559 41.559 41.355 0.204 RESID 9 (D): H 7.916 7.916 7.503 0.413 RESID 10 (L): N 121.585 121.585 121.513 0.072 RESID 10 (L): HA 4.216 4.216 4.095 0.121 RESID 10 (L): C 177.517 177.517 178.269 -0.752 RESID 10 (L): CA 58.031 58.031 57.616 0.415 RESID 10 (L): CB 42.146 42.146 42.020 0.126 RESID 10 (L): H 8.086 8.086 8.238 -0.152 RESID 11 (R): N 120.099 120.099 118.569 1.530 RESID 11 (R): HA 3.514 3.514 3.465 0.049 RESID 11 (R): C 177.769 177.769 178.271 -0.502 RESID 11 (R): CA 60.715 60.715 59.644 1.071 RESID 11 (R): CB 30.775 30.775 29.880 0.895 RESID 11 (R): H 8.852 8.852 8.713 0.139 RESID 12 (R): N 115.840 115.840 118.539 -2.699 RESID 12 (R): HA 4.032 4.032 4.016 0.016 RESID 12 (R): C 178.492 178.492 178.391 0.101 RESID 12 (R): CA 59.592 59.592 59.165 0.427 RESID 12 (R): CB 30.583 30.583 29.996 0.587 RESID 12 (R): H 7.996 7.996 7.573 0.423 RESID 13 (A): N 120.184 120.184 122.674 -2.490 RESID 13 (A): HA 4.401 4.401 4.497 -0.096 RESID 13 (A): C 180.114 180.114 179.684 0.430 RESID 13 (A): CA 54.938 54.938 54.556 0.383 RESID 13 (A): CB 18.756 18.756 18.689 0.067 RESID 13 (A): H 7.705 7.705 7.576 0.129 RESID 14 (L): N 119.427 119.427 118.622 0.805 RESID 14 (L): HA 4.424 4.424 4.265 0.159 RESID 14 (L): C 179.766 179.766 178.408 1.358 RESID 14 (L): CA 57.568 57.568 57.127 0.441 RESID 14 (L): CB 42.039 42.039 41.949 0.090 RESID 14 (L): H 8.424 8.424 8.636 -0.212 RESID 15 (V): N 121.004 121.004 120.442 0.562 RESID 15 (V): HA 3.920 3.920 3.737 0.183 RESID 15 (V): C 179.014 179.014 178.040 0.974 RESID 15 (V): CA 66.259 66.259 66.800 -0.541 RESID 15 (V): CB 32.137 32.137 31.775 0.362 RESID 15 (V): H 8.519 8.519 7.545 0.974 RESID 16 (E): N 119.984 119.984 121.041 -1.057 RESID 16 (E): HA 4.206 4.206 4.049 0.157 RESID 16 (E): C 178.547 178.547 178.311 0.236 RESID 16 (E): CA 59.042 59.042 59.560 -0.518 RESID 16 (E): CB 29.692 29.692 29.516 0.176 RESID 16 (E): H 8.218 8.218 8.354 -0.136 RESID 17 (S): N 113.928 113.928 112.382 1.546 RESID 17 (S): HA 4.577 4.577 4.492 0.085 RESID 17 (S): C 174.273 174.273 174.070 0.203 RESID 17 (S): CA 59.940 59.940 59.478 0.462 RESID 17 (S): CB 64.378 64.378 63.984 0.394 RESID 17 (S): H 7.798 7.798 7.914 -0.116 RESID 18 (A): N 123.357 123.357 121.039 2.318 RESID 18 (A): HA 4.347 4.347 4.502 -0.155 RESID 18 (A): C 178.292 178.292 176.511 1.781 RESID 18 (A): CA 52.991 52.991 50.938 2.053 RESID 18 (A): CB 19.965 19.965 20.537 -0.572 RESID 18 (A): H 7.813 7.813 7.534 0.279 RESID 19 (G): N 107.711 107.711 107.388 0.323 RESID 19 (G): C 174.440 174.440 173.529 0.911 RESID 19 (G): CA 45.650 45.650 45.765 -0.115 RESID 19 (G): H 8.256 8.256 8.394 -0.138 RESID 20 (E): N 120.763 120.763 121.611 -0.848 RESID 20 (E): HA 4.477 4.477 4.441 0.036 RESID 20 (E): C 176.905 176.905 176.905 0.000 RESID 20 (E): CA 56.896 56.896 57.136 -0.240 RESID 20 (E): CB 30.160 30.160 29.462 0.698 RESID 20 (E): H 8.508 8.508 8.438 0.070 RESID 21 (T): N 114.316 114.316 114.445 -0.129 RESID 21 (T): HA 4.529 4.529 4.189 0.340 RESID 21 (T): C 174.564 174.564 173.388 1.176 RESID 21 (T): CA 61.942 61.942 63.049 -1.107 RESID 21 (T): CB 70.323 70.323 68.710 1.613 RESID 21 (T): H 8.258 8.258 7.940 0.318 RESID 22 (D): N 122.479 122.479 116.768 5.711 RESID 22 (D): HA 4.728 4.728 4.673 0.055 RESID 22 (D): C 176.913 176.913 175.607 1.306 RESID 22 (D): CA 54.806 54.806 54.689 0.117 RESID 22 (D): CB 41.144 41.144 43.128 -1.984 RESID 22 (D): H 8.506 8.506 7.255 1.251 RESID 23 (G): N 109.608 109.608 112.305 -2.697 RESID 23 (G): C 174.806 174.806 174.424 0.382 RESID 23 (G): CA 45.969 45.969 44.703 1.266 RESID 23 (G): H 8.503 8.503 8.521 -0.018 RESID 24 (T): N 116.205 116.205 116.289 -0.084 RESID 24 (T): HA 4.333 4.333 4.141 0.192 RESID 24 (T): C 174.247 174.247 174.340 -0.093 RESID 24 (T): CA 63.240 63.240 63.826 -0.586 RESID 24 (T): CB 70.056 70.056 69.537 0.519 RESID 24 (T): H 8.152 8.152 7.534 0.618 RESID 25 (D): N 124.096 124.096 126.370 -2.274 RESID 25 (D): HA 4.718 4.718 4.627 0.091 RESID 25 (D): C 176.223 176.223 176.019 0.204 RESID 25 (D): CA 54.536 54.536 53.878 0.658 RESID 25 (D): CB 41.163 41.163 41.135 0.028 RESID 25 (D): H 8.620 8.620 8.531 0.089 RESID 26 (L): N 123.934 123.934 126.225 -2.291 RESID 26 (L): HA 4.365 4.365 4.420 -0.055 RESID 26 (L): C 176.356 176.356 176.002 0.354 RESID 26 (L): CA 54.374 54.374 54.454 -0.080 RESID 26 (L): CB 41.235 41.235 41.328 -0.093 RESID 26 (L): H 8.482 8.482 8.309 0.173 RESID 27 (S): N 115.330 115.330 115.658 -0.328 RESID 27 (S): HA 4.300 4.300 4.557 -0.257 RESID 27 (S): C 175.077 175.077 175.090 -0.013 RESID 27 (S): CA 59.917 59.917 58.807 1.110 RESID 27 (S): CB 64.229 64.229 63.948 0.281 RESID 27 (S): H 8.214 8.214 7.429 0.785 RESID 28 (G): N 111.630 111.630 115.522 -3.892 RESID 28 (G): C 174.303 174.303 173.413 0.890 RESID 28 (G): CA 45.500 45.500 45.050 0.450 RESID 28 (G): H 8.592 8.592 8.711 -0.119 RESID 29 (D): N 123.552 123.552 121.914 1.638 RESID 29 (D): HA 4.851 4.851 4.779 0.072 RESID 29 (D): C 176.494 176.494 175.700 0.794 RESID 29 (D): CA 54.312 54.312 53.613 0.699 RESID 29 (D): CB 39.771 39.771 41.440 -1.669 RESID 29 (D): H 8.690 8.690 8.319 0.371 RESID 30 (F): N 122.578 122.578 123.170 -0.592 RESID 30 (F): HA 4.764 4.764 4.564 0.200 RESID 30 (F): C 175.529 175.529 175.186 0.343 RESID 30 (F): CA 57.493 57.493 57.366 0.127 RESID 30 (F): CB 40.639 40.639 39.039 1.600 RESID 30 (F): H 8.076 8.076 8.249 -0.173 RESID 31 (L): N 119.188 119.188 122.909 -3.721 RESID 31 (L): HA 3.302 3.302 3.681 -0.379 RESID 31 (L): C 176.503 176.503 176.406 0.097 RESID 31 (L): CA 57.940 57.940 56.527 1.413 RESID 31 (L): CB 42.218 42.218 42.048 0.170 RESID 31 (L): H 7.535 7.535 7.219 0.316 RESID 32 (D): N 112.101 112.101 116.902 -4.801 RESID 32 (D): HA 5.047 5.047 4.586 0.461 RESID 32 (D): C 176.064 176.064 175.541 0.523 RESID 32 (D): CA 53.755 53.755 53.947 -0.192 RESID 32 (D): CB 41.824 41.824 41.544 0.280 RESID 32 (D): H 8.087 8.087 7.901 0.186 RESID 33 (L): N 122.380 122.380 120.699 1.681 RESID 33 (L): HA 4.309 4.309 4.542 -0.233 RESID 33 (L): C 174.879 174.879 175.300 -0.421 RESID 33 (L): CA 54.566 54.566 54.102 0.464 RESID 33 (L): CB 42.528 42.528 44.126 -1.598 RESID 33 (L): H 7.222 7.222 7.153 0.069 RESID 34 (R): N 116.439 116.439 118.949 -2.510 RESID 34 (R): HA 4.725 4.725 4.585 0.140 RESID 34 (R): C 179.778 179.778 178.063 1.715 RESID 34 (R): CA 55.536 55.536 55.512 0.024 RESID 34 (R): CB 30.173 30.173 31.126 -0.953 RESID 34 (R): H 8.487 8.487 8.181 0.306 RESID 35 (F): N 123.548 123.548 121.895 1.653 RESID 35 (F): HA 4.385 4.385 4.181 0.204 RESID 35 (F): C 178.776 178.776 177.932 0.844 RESID 35 (F): CA 63.121 63.121 62.928 0.193 RESID 35 (F): CB 37.967 37.967 38.940 -0.973 RESID 35 (F): H 8.455 8.455 9.133 -0.678 RESID 36 (E): N 117.380 117.380 117.113 0.267 RESID 36 (E): HA 4.358 4.358 4.114 0.244 RESID 36 (E): C 178.612 178.612 177.632 0.980 RESID 36 (E): CA 59.145 59.145 58.667 0.478 RESID 36 (E): CB 29.301 29.301 29.283 0.018 RESID 36 (E): H 9.560 9.560 8.806 0.754 RESID 37 (D): N 118.596 118.596 118.451 0.145 RESID 37 (D): HA 4.810 4.810 4.560 0.250 RESID 37 (D): C 177.993 177.993 177.664 0.329 RESID 37 (D): CA 56.474 56.474 56.065 0.409 RESID 37 (D): CB 41.411 41.411 41.383 0.028 RESID 37 (D): H 7.546 7.546 7.513 0.033 RESID 38 (I): N 113.080 113.080 112.278 0.802 RESID 38 (I): HA 4.663 4.663 4.416 0.247 RESID 38 (I): C 176.140 176.140 176.467 -0.327 RESID 38 (I): CA 62.038 62.038 60.836 1.202 RESID 38 (I): CB 38.755 38.755 37.282 1.473 RESID 38 (I): H 7.725 7.725 7.573 0.152 RESID 39 (G): N 107.376 107.376 107.985 -0.609 RESID 39 (G): C 174.497 174.497 174.414 0.083 RESID 39 (G): CA 46.580 46.580 45.710 0.870 RESID 39 (G): H 7.736 7.736 7.623 0.113 RESID 40 (Y): N 121.883 121.883 120.934 0.949 RESID 40 (Y): HA 4.583 4.583 4.567 0.016 RESID 40 (Y): C 174.479 174.479 174.740 -0.261 RESID 40 (Y): CA 58.153 58.153 58.791 -0.638 RESID 40 (Y): CB 40.535 40.535 38.616 1.919 RESID 40 (Y): H 8.059 8.059 8.485 -0.426 RESID 41 (D): N 124.021 124.021 123.336 0.685 RESID 41 (D): HA 4.739 4.739 4.762 -0.023 RESID 41 (D): C 175.831 175.831 177.193 -1.362 RESID 41 (D): CA 52.669 52.669 52.590 0.079 RESID 41 (D): CB 42.015 42.015 43.749 -1.734 RESID 41 (D): H 7.992 7.992 8.083 -0.091 RESID 42 (S): N 114.198 114.198 116.271 -2.073 RESID 42 (S): HA 4.272 4.272 4.254 0.018 RESID 42 (S): C 176.102 176.102 176.722 -0.620 RESID 42 (S): CA 60.657 60.657 61.174 -0.517 RESID 42 (S): CB 66.110 66.110 62.865 3.245 RESID 43 (L): N 124.254 124.254 122.195 2.059 RESID 43 (L): HA 4.269 4.269 4.263 0.006 RESID 43 (L): C 179.140 179.140 178.848 0.292 RESID 43 (L): CA 58.567 58.567 57.310 1.257 RESID 43 (L): CB 41.178 41.178 41.504 -0.326 RESID 43 (L): H 7.792 7.792 7.762 0.030 RESID 44 (A): N 123.473 123.473 121.135 2.338 RESID 44 (A): HA 4.318 4.318 4.158 0.160 RESID 44 (A): C 181.903 181.903 179.446 2.457 RESID 44 (A): CA 55.068 55.068 54.787 0.281 RESID 44 (A): CB 18.556 18.556 18.314 0.242 RESID 44 (A): H 8.140 8.140 7.993 0.147 RESID 45 (L): N 121.524 121.524 121.045 0.479 RESID 45 (L): HA 3.898 3.898 4.014 -0.116 RESID 45 (L): C 179.040 179.040 178.527 0.513 RESID 45 (L): CA 58.475 58.475 57.431 1.044 RESID 45 (L): CB 41.780 41.780 40.892 0.887 RESID 45 (L): H 8.442 8.442 8.194 0.248 RESID 46 (M): N 119.769 119.769 117.737 2.032 RESID 46 (M): HA 4.265 4.265 3.935 0.330 RESID 46 (M): C 180.609 180.609 178.672 1.937 RESID 46 (M): CA 58.853 58.853 59.837 -0.984 RESID 46 (M): CB 32.119 32.119 32.014 0.105 RESID 46 (M): H 8.234 8.234 7.773 0.461 RESID 47 (E): N 121.097 121.097 117.377 3.720 RESID 47 (E): HA 4.228 4.228 4.147 0.081 RESID 47 (E): C 179.333 179.333 178.087 1.246 RESID 47 (E): CA 59.644 59.644 59.151 0.493 RESID 47 (E): CB 28.977 28.977 29.216 -0.239 RESID 47 (E): H 8.517 8.517 7.906 0.611 RESID 48 (T): N 118.834 118.834 115.425 3.409 RESID 48 (T): HA 3.961 3.961 4.284 -0.323 RESID 48 (T): C 176.348 176.348 175.912 0.436 RESID 48 (T): CA 67.842 67.842 65.743 2.099 RESID 48 (T): CB 68.056 68.056 69.299 -1.242 RESID 48 (T): H 8.325 8.325 7.668 0.657 RESID 49 (A): N 123.924 123.924 123.928 -0.004 RESID 49 (A): HA 3.926 3.926 4.073 -0.147 RESID 49 (A): C 178.608 178.608 179.271 -0.663 RESID 49 (A): CA 56.247 56.247 55.236 1.011 RESID 49 (A): CB 17.569 17.569 18.158 -0.589 RESID 49 (A): H 8.747 8.747 8.571 0.176 RESID 50 (A): N 119.691 119.691 120.597 -0.906 RESID 50 (A): HA 4.269 4.269 4.087 0.182 RESID 50 (A): C 181.310 181.310 179.154 2.156 RESID 50 (A): CA 55.422 55.422 54.834 0.588 RESID 50 (A): CB 18.171 18.171 18.190 -0.019 RESID 50 (A): H 8.245 8.245 8.233 0.012 RESID 51 (R): N 119.913 119.913 119.645 0.268 RESID 51 (R): HA 4.247 4.247 4.073 0.174 RESID 51 (R): C 179.808 179.808 178.632 1.176 RESID 51 (R): CA 59.673 59.673 59.118 0.555 RESID 51 (R): CB 30.539 30.539 29.879 0.660 RESID 51 (R): H 8.129 8.129 7.869 0.260 RESID 52 (L): N 120.624 120.624 119.496 1.128 RESID 52 (L): HA 4.319 4.319 4.112 0.207 RESID 52 (L): C 179.192 179.192 179.031 0.161 RESID 52 (L): CA 58.253 58.253 58.066 0.187 RESID 52 (L): CB 42.812 42.812 41.581 1.231 RESID 52 (L): H 8.423 8.423 7.880 0.543 RESID 53 (E): N 119.779 119.779 120.513 -0.734 RESID 53 (E): HA 4.108 4.108 3.977 0.131 RESID 53 (E): C 179.388 179.388 179.578 -0.190 RESID 53 (E): CA 60.211 60.211 59.904 0.307 RESID 53 (E): CB 29.143 29.143 29.515 -0.372 RESID 53 (E): H 8.974 8.974 8.830 0.144 RESID 54 (S): N 113.169 113.169 113.716 -0.547 RESID 54 (S): HA 4.384 4.384 4.348 0.036 RESID 54 (S): C 176.953 176.953 175.730 1.223 RESID 54 (S): CA 61.279 61.279 60.863 0.416 RESID 54 (S): CB 63.402 63.402 63.025 0.377 RESID 54 (S): H 8.037 8.037 8.308 -0.271 RESID 55 (R): N 120.851 120.851 120.738 0.113 RESID 55 (R): HA 4.100 4.100 4.054 0.046 RESID 55 (R): C 177.905 177.905 177.918 -0.013 RESID 55 (R): CA 58.949 58.949 58.677 0.272 RESID 55 (R): CB 30.896 30.896 30.679 0.217 RESID 55 (R): H 8.099 8.099 7.975 0.124 RESID 56 (Y): N 113.669 113.669 115.400 -1.731 RESID 56 (Y): HA 4.687 4.687 4.578 0.109 RESID 56 (Y): C 176.069 176.069 175.935 0.134 RESID 56 (Y): CA 59.055 59.055 59.138 -0.083 RESID 56 (Y): CB 39.465 39.465 39.660 -0.195 RESID 56 (Y): H 8.158 8.158 8.242 -0.084 RESID 57 (G): N 109.856 109.856 108.592 1.264 RESID 57 (G): C 174.642 174.642 173.531 1.111 RESID 57 (G): CA 47.476 47.476 44.800 2.676 RESID 57 (G): H 7.982 7.982 8.118 -0.136 RESID 58 (V): N 112.572 112.572 116.091 -3.519 RESID 58 (V): HA 4.676 4.676 4.636 0.040 RESID 58 (V): C 174.069 174.069 173.891 0.178 RESID 58 (V): CA 59.313 59.313 59.471 -0.158 RESID 58 (V): CB 34.744 34.744 34.636 0.108 RESID 58 (V): H 7.497 7.497 7.795 -0.298 RESID 59 (S): N 117.179 117.179 114.941 2.238 RESID 59 (S): HA 4.846 4.846 5.052 -0.206 RESID 59 (S): C 173.699 173.699 173.192 0.507 RESID 59 (S): CA 57.401 57.401 57.779 -0.378 RESID 59 (S): CB 64.502 64.502 65.368 -0.866 RESID 59 (S): H 8.489 8.489 8.112 0.377 RESID 60 (I): N 125.858 125.858 124.871 0.987 RESID 60 (I): HA 4.651 4.651 4.449 0.202 RESID 60 (I): CA 57.694 57.694 58.226 -0.532 RESID 60 (I): CB 40.500 40.500 39.816 0.683 RESID 60 (I): H 8.222 8.222 8.686 -0.464 RESID 61 (P): HA 4.530 4.530 4.527 0.003 RESID 61 (P): C 177.512 177.512 176.925 0.587 RESID 61 (P): CA 63.561 63.561 62.673 0.888 RESID 61 (P): CB 32.770 32.770 32.426 0.344 RESID 62 (D): N 123.459 123.459 122.296 1.163 RESID 62 (D): HA 4.449 4.449 4.208 0.241 RESID 62 (D): C 177.284 177.284 177.439 -0.155 RESID 62 (D): CA 57.112 57.112 57.324 -0.212 RESID 62 (D): CB 40.740 40.740 40.295 0.445 RESID 62 (D): H 8.831 8.831 8.678 0.153 RESID 63 (D): N 116.794 116.794 119.395 -2.601 RESID 63 (D): HA 4.529 4.529 4.455 0.074 RESID 63 (D): C 177.294 177.294 178.760 -1.466 RESID 63 (D): CA 54.956 54.956 56.383 -1.427 RESID 63 (D): CB 39.687 39.687 40.449 -0.762 RESID 63 (D): H 8.617 8.617 8.711 -0.094 RESID 64 (V): N 119.209 119.209 119.314 -0.105 RESID 64 (V): HA 3.812 3.812 3.782 0.030 RESID 64 (V): C 177.556 177.556 176.104 1.452 RESID 64 (V): CA 65.179 65.179 64.509 0.670 RESID 64 (V): CB 32.413 32.413 31.468 0.945 RESID 64 (V): H 7.407 7.407 7.559 -0.152 RESID 65 (A): N 122.418 122.418 121.211 1.207 RESID 65 (A): HA 3.987 3.987 4.138 -0.151 RESID 65 (A): C 177.994 177.994 178.950 -0.956 RESID 65 (A): CA 54.842 54.842 54.026 0.816 RESID 65 (A): CB 18.522 18.522 18.827 -0.305 RESID 65 (A): H 8.246 8.246 7.372 0.874 RESID 66 (G): N 100.378 100.378 105.007 -4.629 RESID 66 (G): C 174.387 174.387 175.412 -1.025 RESID 66 (G): CA 46.015 46.015 45.217 0.798 RESID 66 (G): H 8.021 8.021 7.649 0.372 RESID 67 (R): N 116.838 116.838 119.060 -2.222 RESID 67 (R): HA 4.623 4.623 4.439 0.184 RESID 67 (R): C 176.509 176.509 176.375 0.134 RESID 67 (R): CA 55.883 55.883 55.833 0.050 RESID 67 (R): CB 31.911 31.911 30.786 1.125 RESID 67 (R): H 7.483 7.483 7.538 -0.055 RESID 68 (V): N 114.649 114.649 114.201 0.448 RESID 68 (V): HA 4.468 4.468 4.107 0.361 RESID 68 (V): C 175.192 175.192 174.818 0.374 RESID 68 (V): CA 61.819 61.819 60.988 0.831 RESID 68 (V): CB 33.624 33.624 33.478 0.146 RESID 68 (V): H 7.284 7.284 7.205 0.079 RESID 69 (D): N 120.972 120.972 120.028 0.944 RESID 69 (D): HA 5.264 5.264 5.089 0.175 RESID 69 (D): C 176.970 176.970 175.782 1.188 RESID 69 (D): CA 55.811 55.811 54.910 0.901 RESID 69 (D): CB 44.441 44.441 44.478 -0.037 RESID 69 (D): H 9.167 9.167 9.644 -0.477 RESID 70 (T): N 108.311 108.311 110.864 -2.553 RESID 70 (T): HA 4.939 4.939 5.145 -0.206 RESID 70 (T): CA 57.823 57.823 58.139 -0.316 RESID 70 (T): CB 71.412 71.412 70.598 0.814 RESID 70 (T): H 7.477 7.477 8.152 -0.675 RESID 71 (P): HA 4.235 4.235 3.929 0.306 RESID 71 (P): C 177.422 177.422 177.651 -0.229 RESID 71 (P): CA 66.002 66.002 65.333 0.669 RESID 71 (P): CB 32.686 32.686 31.296 1.390 RESID 72 (R): N 117.972 117.972 116.540 1.432 RESID 72 (R): HA 3.609 3.609 3.907 -0.298 RESID 72 (R): C 177.616 177.616 178.190 -0.574 RESID 72 (R): CA 60.243 60.243 59.370 0.873 RESID 72 (R): CB 30.524 30.524 29.156 1.368 RESID 72 (R): H 9.016 9.016 7.955 1.061 RESID 73 (E): N 116.790 116.790 120.844 -4.054 RESID 73 (E): HA 4.242 4.242 4.111 0.131 RESID 73 (E): C 180.200 180.200 178.889 1.311 RESID 73 (E): CA 59.226 59.226 58.932 0.294 RESID 73 (E): CB 30.069 30.069 29.544 0.525 RESID 73 (E): H 7.838 7.838 7.864 -0.026 RESID 74 (L): N 120.656 120.656 121.759 -1.103 RESID 74 (L): HA 4.313 4.313 4.117 0.196 RESID 74 (L): C 177.023 177.023 178.567 -1.544 RESID 74 (L): CA 58.179 58.179 57.703 0.476 RESID 74 (L): CB 42.292 42.292 41.647 0.645 RESID 74 (L): H 7.703 7.703 7.538 0.165 RESID 75 (L): N 121.434 121.434 119.998 1.436 RESID 75 (L): HA 3.894 3.894 3.931 -0.037 RESID 75 (L): C 178.169 178.169 178.247 -0.078 RESID 75 (L): CA 58.562 58.562 58.416 0.146 RESID 75 (L): CB 42.408 42.408 41.546 0.862 RESID 75 (L): H 8.743 8.743 8.605 0.138 RESID 76 (D): N 117.849 117.849 119.363 -1.514 RESID 76 (D): HA 4.488 4.488 4.343 0.145 RESID 76 (D): C 180.127 180.127 178.425 1.702 RESID 76 (D): CA 57.487 57.487 57.369 0.118 RESID 76 (D): CB 40.085 40.085 40.761 -0.677 RESID 76 (D): H 8.711 8.711 7.849 0.862 RESID 77 (L): N 123.252 123.252 120.475 2.777 RESID 77 (L): HA 4.303 4.303 3.929 0.374 RESID 77 (L): C 180.621 180.621 179.266 1.355 RESID 77 (L): CA 58.439 58.439 58.030 0.409 RESID 77 (L): CB 42.905 42.905 41.802 1.103 RESID 77 (L): H 8.009 8.009 8.242 -0.233 RESID 78 (I): N 120.216 120.216 119.276 0.940 RESID 78 (I): HA 3.750 3.750 3.583 0.167 RESID 78 (I): C 177.713 177.713 178.041 -0.328 RESID 78 (I): CA 64.757 64.757 63.732 1.025 RESID 78 (I): CB 37.402 37.402 36.517 0.884 RESID 78 (I): H 8.294 8.294 7.967 0.327 RESID 79 (N): N 118.191 118.191 118.942 -0.751 RESID 79 (N): HA 4.912 4.912 4.246 0.666 RESID 79 (N): C 179.524 179.524 177.938 1.586 RESID 79 (N): CA 55.473 55.473 56.456 -0.984 RESID 79 (N): CB 37.331 37.331 38.160 -0.829 RESID 79 (N): H 8.887 8.887 8.761 0.126 RESID 80 (G): N 110.387 110.387 107.350 3.037 RESID 80 (G): C 175.783 175.783 175.344 0.439 RESID 80 (G): CA 47.166 47.166 47.030 0.136 RESID 80 (G): H 8.436 8.436 8.543 -0.107 RESID 81 (A): N 124.420 124.420 124.958 -0.538 RESID 81 (A): HA 4.460 4.460 4.469 -0.009 RESID 81 (A): C 179.892 179.892 179.444 0.448 RESID 81 (A): CA 54.389 54.389 54.045 0.344 RESID 81 (A): CB 18.824 18.824 18.710 0.114 RESID 81 (A): H 7.606 7.606 7.439 0.167 RESID 82 (L): N 120.239 120.239 120.222 0.017 RESID 82 (L): HA 4.214 4.214 4.055 0.159 RESID 82 (L): C 178.884 178.884 177.974 0.910 RESID 82 (L): CA 57.098 57.098 57.176 -0.078 RESID 82 (L): CB 42.739 42.739 41.757 0.982 RESID 82 (L): H 8.285 8.285 8.345 -0.060 RESID 83 (A): N 121.614 121.614 120.336 1.278 RESID 83 (A): HA 4.299 4.299 4.105 0.194 RESID 83 (A): C 178.788 178.788 178.801 -0.013 RESID 83 (A): CA 54.049 54.049 54.418 -0.369 RESID 83 (A): CB 18.944 18.944 18.310 0.634 RESID 83 (A): H 7.973 7.973 8.481 -0.508 RESID 84 (E): N 117.412 117.412 118.291 -0.879 RESID 84 (E): HA 4.385 4.385 4.149 0.236 RESID 84 (E): C 176.406 176.406 177.657 -1.251 RESID 84 (E): CA 56.872 56.872 57.883 -1.010 RESID 84 (E): CB 29.773 29.773 29.949 -0.176 RESID 84 (E): H 7.753 7.753 7.765 -0.012 RESID 85 (A): N 124.256 124.256 122.112 2.144 RESID 85 (A): HA 4.471 4.471 4.349 0.122 RESID 85 (A): C 176.625 176.625 177.545 -0.920 RESID 85 (A): CA 52.679 52.679 52.467 0.212 RESID 85 (A): CB 19.702 19.702 19.489 0.213 RESID 85 (A): H 7.832 7.832 7.383 0.449 N HA C CA CB H RESID 3 (T): -3.953 0.058 -0.265 0.255 1.808 0.001 RESID 4 (L): -1.021 -0.172 2.102 1.491 -2.404 0.306 RESID 5 (L): -1.902 0.227 1.653 0.772 0.845 1.185 RESID 6 (T): -2.252 0.066 0.756 0.084 2.071 1.075 RESID 7 (T): -0.535 -0.143 -0.098 0.270 -0.051 0.480 RESID 8 (D): 0.272 0.144 0.327 -0.616 0.946 -0.442 RESID 9 (D): 0.912 0.037 1.196 0.850 0.204 0.413 RESID 10 (L): 0.072 0.121 -0.752 0.415 0.126 -0.152 RESID 11 (R): 1.530 0.049 -0.502 1.071 0.895 0.139 RESID 12 (R): -2.699 0.016 0.101 0.427 0.587 0.423 RESID 13 (A): -2.490 -0.096 0.430 0.383 0.067 0.129 RESID 14 (L): 0.805 0.159 1.358 0.441 0.090 -0.212 RESID 15 (V): 0.562 0.183 0.974 -0.541 0.362 0.974 RESID 16 (E): -1.057 0.157 0.236 -0.518 0.176 -0.136 RESID 17 (S): 1.546 0.085 0.203 0.462 0.394 -0.116 RESID 18 (A): 2.318 -0.155 1.781 2.053 -0.572 0.279 RESID 19 (G): 0.323 ----- 0.911 -0.115 ----- -0.138 RESID 20 (E): -0.848 0.036 0.000 -0.240 0.698 0.070 RESID 21 (T): -0.129 0.340 1.176 -1.107 1.613 0.318 RESID 22 (D): 5.711 0.055 1.306 0.117 -1.984 1.251 RESID 23 (G): -2.697 ----- 0.382 1.266 ----- -0.018 RESID 24 (T): -0.084 0.192 -0.093 -0.586 0.519 0.618 RESID 25 (D): -2.274 0.091 0.204 0.658 0.028 0.089 RESID 26 (L): -2.291 -0.055 0.354 -0.080 -0.093 0.173 RESID 27 (S): -0.328 -0.257 -0.013 1.110 0.281 0.785 RESID 28 (G): -3.892 ----- 0.890 0.450 ----- -0.119 RESID 29 (D): 1.638 0.072 0.794 0.699 -1.669 0.371 RESID 30 (F): -0.592 0.200 0.343 0.127 1.600 -0.173 RESID 31 (L): -3.721 -0.379 0.097 1.413 0.170 0.316 RESID 32 (D): -4.801 0.461 0.523 -0.192 0.280 0.186 RESID 33 (L): 1.681 -0.233 -0.421 0.464 -1.598 0.069 RESID 34 (R): -2.510 0.140 1.715 0.024 -0.953 0.306 RESID 35 (F): 1.653 0.204 0.844 0.193 -0.973 -0.678 RESID 36 (E): 0.267 0.244 0.980 0.478 0.018 0.754 RESID 37 (D): 0.145 0.250 0.329 0.409 0.028 0.033 RESID 38 (I): 0.802 0.247 -0.327 1.202 1.473 0.152 RESID 39 (G): -0.609 ----- 0.083 0.870 ----- 0.113 RESID 40 (Y): 0.949 0.016 -0.261 -0.638 1.919 -0.426 RESID 41 (D): 0.685 -0.023 -1.362 0.079 -1.734 -0.091 RESID 42 (S): -2.073 0.018 -0.620 -0.517 3.245 ----- RESID 43 (L): 2.059 0.006 0.292 1.257 -0.326 0.030 RESID 44 (A): 2.338 0.160 2.457 0.281 0.242 0.147 RESID 45 (L): 0.479 -0.116 0.513 1.044 0.887 0.248 RESID 46 (M): 2.032 0.330 1.937 -0.984 0.105 0.461 RESID 47 (E): 3.720 0.081 1.246 0.493 -0.239 0.611 RESID 48 (T): 3.409 -0.323 0.436 2.099 -1.242 0.657 RESID 49 (A): -0.004 -0.147 -0.663 1.011 -0.589 0.176 RESID 50 (A): -0.906 0.182 2.156 0.588 -0.019 0.012 RESID 51 (R): 0.268 0.174 1.176 0.555 0.660 0.260 RESID 52 (L): 1.128 0.207 0.161 0.187 1.231 0.543 RESID 53 (E): -0.734 0.131 -0.190 0.307 -0.372 0.144 RESID 54 (S): -0.547 0.036 1.223 0.416 0.377 -0.271 RESID 55 (R): 0.113 0.046 -0.013 0.272 0.217 0.124 RESID 56 (Y): -1.731 0.109 0.134 -0.083 -0.195 -0.084 RESID 57 (G): 1.264 ----- 1.111 2.676 ----- -0.136 RESID 58 (V): -3.519 0.040 0.178 -0.158 0.108 -0.298 RESID 59 (S): 2.238 -0.206 0.507 -0.378 -0.866 0.377 RESID 60 (I): 0.987 0.202 ----- -0.532 0.683 -0.464 RESID 61 (P): ----- 0.003 0.587 0.888 0.344 ----- RESID 62 (D): 1.163 0.241 -0.155 -0.212 0.445 0.153 RESID 63 (D): -2.601 0.074 -1.466 -1.427 -0.762 -0.094 RESID 64 (V): -0.105 0.030 1.452 0.670 0.945 -0.152 RESID 65 (A): 1.207 -0.151 -0.956 0.816 -0.305 0.874 RESID 66 (G): -4.629 ----- -1.025 0.798 ----- 0.372 RESID 67 (R): -2.222 0.184 0.134 0.050 1.125 -0.055 RESID 68 (V): 0.448 0.361 0.374 0.831 0.146 0.079 RESID 69 (D): 0.944 0.175 1.188 0.901 -0.037 -0.477 RESID 70 (T): -2.553 -0.206 ----- -0.316 0.814 -0.675 RESID 71 (P): ----- 0.306 -0.229 0.669 1.390 ----- RESID 72 (R): 1.432 -0.298 -0.574 0.873 1.368 1.061 RESID 73 (E): -4.054 0.131 1.311 0.294 0.525 -0.026 RESID 74 (L): -1.103 0.196 -1.544 0.476 0.645 0.165 RESID 75 (L): 1.436 -0.037 -0.078 0.146 0.862 0.138 RESID 76 (D): -1.514 0.145 1.702 0.118 -0.677 0.862 RESID 77 (L): 2.777 0.374 1.355 0.409 1.103 -0.233 RESID 78 (I): 0.940 0.167 -0.328 1.025 0.884 0.327 RESID 79 (N): -0.751 0.666 1.586 -0.984 -0.829 0.126 RESID 80 (G): 3.037 ----- 0.439 0.136 ----- -0.107 RESID 81 (A): -0.538 -0.009 0.448 0.344 0.114 0.167 RESID 82 (L): 0.017 0.159 0.910 -0.078 0.982 -0.060 RESID 83 (A): 1.278 0.194 -0.013 -0.369 0.634 -0.508 RESID 84 (E): -0.879 0.236 -1.251 -1.010 -0.176 -0.012 RESID 85 (A): 2.144 0.122 -0.920 0.212 0.213 0.449 DATA CS_STAT_INFO N RMS: 2.037 ppm Count: 81 Average Difference: 0.153 +/- 2.044 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 91 Average Difference: -0.105 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 82 Average Difference: -0.359 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 0.785 ppm Count: 84 Average Difference: -0.336 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 77 Average Difference: -0.255 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 80 Average Difference: -0.165 +/- 0.408 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.624 -0.345 RESID 2 (A): C 173.785 173.785 176.569 -2.784 RESID 2 (A): CA 52.136 52.136 52.776 -0.640 RESID 2 (A): CB 20.083 20.083 20.301 -0.218 RESID 3 (T): N 117.799 117.799 114.172 3.627 RESID 3 (T): HA 4.398 4.398 4.224 0.174 RESID 3 (T): C 172.979 172.979 173.504 -0.525 RESID 3 (T): CA 62.907 62.907 62.282 0.625 RESID 3 (T): CB 70.082 70.082 68.712 1.370 RESID 3 (T): H 8.703 8.703 7.949 0.754 RESID 4 (L): N 124.656 124.656 122.323 2.333 RESID 4 (L): HA 4.373 4.373 4.142 0.231 RESID 4 (L): C 177.215 177.215 176.257 0.958 RESID 4 (L): CA 54.852 54.852 54.895 -0.043 RESID 4 (L): CB 42.864 42.864 42.872 -0.008 RESID 4 (L): H 8.155 8.155 8.054 0.101 RESID 5 (L): N 124.772 124.772 127.580 -2.808 RESID 5 (L): HA 4.530 4.530 4.302 0.228 RESID 5 (L): C 177.915 177.915 176.727 1.188 RESID 5 (L): CA 55.564 55.564 55.241 0.323 RESID 5 (L): CB 42.806 42.806 42.143 0.663 RESID 5 (L): H 9.421 9.421 8.771 0.650 RESID 6 (T): N 115.077 115.077 117.707 -2.630 RESID 6 (T): HA 4.745 4.745 4.600 0.145 RESID 6 (T): C 175.958 175.958 175.332 0.626 RESID 6 (T): CA 60.159 60.159 60.715 -0.555 RESID 6 (T): CB 72.442 72.442 70.344 2.098 RESID 6 (T): H 9.006 9.006 8.255 0.751 RESID 7 (T): N 115.895 115.895 114.349 1.546 RESID 7 (T): HA 3.867 3.867 4.153 -0.286 RESID 7 (T): C 176.622 176.622 176.260 0.362 RESID 7 (T): CA 67.331 67.331 66.710 0.621 RESID 7 (T): CB 68.496 68.496 68.523 -0.027 RESID 7 (T): H 8.864 8.864 8.314 0.550 RESID 8 (D): N 120.253 120.253 121.024 -0.771 RESID 8 (D): HA 4.629 4.629 4.439 0.190 RESID 8 (D): C 178.593 178.593 178.462 0.131 RESID 8 (D): CA 57.740 57.740 58.664 -0.924 RESID 8 (D): CB 41.273 41.273 40.337 0.936 RESID 8 (D): H 8.289 8.289 8.677 -0.388 RESID 9 (D): N 120.653 120.653 120.034 0.619 RESID 9 (D): HA 4.560 4.560 4.452 0.107 RESID 9 (D): C 179.465 179.465 178.184 1.281 RESID 9 (D): CA 57.608 57.608 57.150 0.458 RESID 9 (D): CB 41.559 41.559 41.069 0.490 RESID 9 (D): H 7.916 7.916 7.654 0.262 RESID 10 (L): N 121.585 121.585 121.124 0.461 RESID 10 (L): HA 4.216 4.216 4.140 0.076 RESID 10 (L): C 177.517 177.517 178.200 -0.683 RESID 10 (L): CA 58.031 58.031 57.738 0.293 RESID 10 (L): CB 42.146 42.146 42.074 0.072 RESID 10 (L): H 8.086 8.086 7.541 0.545 RESID 11 (R): N 120.099 120.099 119.452 0.647 RESID 11 (R): HA 3.514 3.514 3.424 0.090 RESID 11 (R): C 177.769 177.769 178.358 -0.589 RESID 11 (R): CA 60.715 60.715 59.779 0.936 RESID 11 (R): CB 30.775 30.775 29.845 0.930 RESID 11 (R): H 8.852 8.852 8.378 0.474 RESID 12 (R): N 115.840 115.840 118.477 -2.637 RESID 12 (R): HA 4.032 4.032 3.963 0.069 RESID 12 (R): C 178.492 178.492 178.531 -0.039 RESID 12 (R): CA 59.592 59.592 59.275 0.317 RESID 12 (R): CB 30.583 30.583 29.989 0.594 RESID 12 (R): H 7.996 7.996 7.880 0.116 RESID 13 (A): N 120.184 120.184 122.754 -2.570 RESID 13 (A): HA 4.401 4.401 4.155 0.246 RESID 13 (A): C 180.114 180.114 179.846 0.268 RESID 13 (A): CA 54.938 54.938 55.104 -0.166 RESID 13 (A): CB 18.756 18.756 18.609 0.147 RESID 13 (A): H 7.705 7.705 7.887 -0.182 RESID 14 (L): N 119.427 119.427 119.381 0.046 RESID 14 (L): HA 4.424 4.424 4.426 -0.002 RESID 14 (L): C 179.766 179.766 179.583 0.183 RESID 14 (L): CA 57.568 57.568 57.662 -0.094 RESID 14 (L): CB 42.039 42.039 41.442 0.597 RESID 14 (L): H 8.424 8.424 8.385 0.039 RESID 15 (V): N 121.004 121.004 121.699 -0.695 RESID 15 (V): HA 3.920 3.920 3.727 0.193 RESID 15 (V): C 179.014 179.014 178.443 0.571 RESID 15 (V): CA 66.259 66.259 66.166 0.093 RESID 15 (V): CB 32.137 32.137 30.852 1.285 RESID 15 (V): H 8.519 8.519 7.877 0.642 RESID 16 (E): N 119.984 119.984 119.491 0.493 RESID 16 (E): HA 4.206 4.206 4.037 0.169 RESID 16 (E): C 178.547 178.547 177.909 0.638 RESID 16 (E): CA 59.042 59.042 59.095 -0.053 RESID 16 (E): CB 29.692 29.692 29.562 0.130 RESID 16 (E): H 8.218 8.218 8.160 0.058 RESID 17 (S): N 113.928 113.928 112.944 0.984 RESID 17 (S): HA 4.577 4.577 4.449 0.128 RESID 17 (S): C 174.273 174.273 172.916 1.357 RESID 17 (S): CA 59.940 59.940 59.665 0.275 RESID 17 (S): CB 64.378 64.378 63.927 0.451 RESID 17 (S): H 7.798 7.798 7.982 -0.184 RESID 18 (A): N 123.357 123.357 122.156 1.201 RESID 18 (A): HA 4.347 4.347 4.471 -0.124 RESID 18 (A): C 178.292 178.292 176.021 2.271 RESID 18 (A): CA 52.991 52.991 51.355 1.636 RESID 18 (A): CB 19.965 19.965 20.741 -0.776 RESID 18 (A): H 7.813 7.813 7.481 0.332 RESID 19 (G): N 107.711 107.711 109.204 -1.493 RESID 19 (G): C 174.440 174.440 173.565 0.875 RESID 19 (G): CA 45.650 45.650 45.514 0.136 RESID 19 (G): H 8.256 8.256 8.523 -0.267 RESID 20 (E): N 120.763 120.763 117.744 3.019 RESID 20 (E): HA 4.477 4.477 4.304 0.173 RESID 20 (E): C 176.905 176.905 175.307 1.598 RESID 20 (E): CA 56.896 56.896 56.464 0.432 RESID 20 (E): CB 30.160 30.160 29.803 0.357 RESID 20 (E): H 8.508 8.508 8.104 0.404 RESID 21 (T): N 114.316 114.316 114.681 -0.365 RESID 21 (T): HA 4.529 4.529 4.566 -0.037 RESID 21 (T): C 174.564 174.564 172.904 1.660 RESID 21 (T): CA 61.942 61.942 62.017 -0.075 RESID 21 (T): CB 70.323 70.323 69.634 0.689 RESID 21 (T): H 8.258 8.258 7.948 0.310 RESID 22 (D): N 122.479 122.479 123.564 -1.085 RESID 22 (D): HA 4.728 4.728 4.578 0.150 RESID 22 (D): C 176.913 176.913 177.043 -0.130 RESID 22 (D): CA 54.806 54.806 56.256 -1.450 RESID 22 (D): CB 41.144 41.144 40.761 0.383 RESID 22 (D): H 8.506 8.506 8.276 0.230 RESID 23 (G): N 109.608 109.608 111.079 -1.471 RESID 23 (G): C 174.806 174.806 173.986 0.820 RESID 23 (G): CA 45.969 45.969 44.529 1.440 RESID 23 (G): H 8.503 8.503 8.229 0.274 RESID 24 (T): N 116.205 116.205 115.966 0.239 RESID 24 (T): HA 4.333 4.333 4.277 0.056 RESID 24 (T): C 174.247 174.247 174.559 -0.312 RESID 24 (T): CA 63.240 63.240 62.113 1.127 RESID 24 (T): CB 70.056 70.056 69.363 0.693 RESID 24 (T): H 8.152 8.152 7.943 0.209 RESID 25 (D): N 124.096 124.096 128.388 -4.292 RESID 25 (D): HA 4.718 4.718 4.494 0.224 RESID 25 (D): C 176.223 176.223 175.070 1.153 RESID 25 (D): CA 54.536 54.536 55.080 -0.544 RESID 25 (D): CB 41.163 41.163 39.919 1.244 RESID 25 (D): H 8.620 8.620 8.811 -0.191 RESID 26 (L): N 123.934 123.934 122.481 1.453 RESID 26 (L): HA 4.365 4.365 4.507 -0.142 RESID 26 (L): C 176.356 176.356 174.759 1.597 RESID 26 (L): CA 54.374 54.374 54.112 0.262 RESID 26 (L): CB 41.235 41.235 43.075 -1.839 RESID 26 (L): H 8.482 8.482 7.838 0.644 RESID 27 (S): N 115.330 115.330 113.386 1.944 RESID 27 (S): HA 4.300 4.300 4.673 -0.373 RESID 27 (S): C 175.077 175.077 175.501 -0.424 RESID 27 (S): CA 59.917 59.917 57.939 1.978 RESID 27 (S): CB 64.229 64.229 65.849 -1.620 RESID 27 (S): H 8.214 8.214 7.437 0.777 RESID 28 (G): N 111.630 111.630 111.644 -0.014 RESID 28 (G): C 174.303 174.303 173.580 0.723 RESID 28 (G): CA 45.500 45.500 45.306 0.194 RESID 28 (G): H 8.592 8.592 8.630 -0.038 RESID 29 (D): N 123.552 123.552 123.186 0.366 RESID 29 (D): HA 4.851 4.851 4.784 0.067 RESID 29 (D): C 176.494 176.494 175.480 1.014 RESID 29 (D): CA 54.312 54.312 53.335 0.977 RESID 29 (D): CB 39.771 39.771 40.889 -1.118 RESID 29 (D): H 8.690 8.690 8.354 0.336 RESID 30 (F): N 122.578 122.578 121.784 0.794 RESID 30 (F): HA 4.764 4.764 4.644 0.120 RESID 30 (F): C 175.529 175.529 174.913 0.616 RESID 30 (F): CA 57.493 57.493 57.102 0.391 RESID 30 (F): CB 40.639 40.639 39.421 1.218 RESID 30 (F): H 8.076 8.076 8.228 -0.152 RESID 31 (L): N 119.188 119.188 121.758 -2.570 RESID 31 (L): HA 3.302 3.302 3.925 -0.623 RESID 31 (L): C 176.503 176.503 177.138 -0.635 RESID 31 (L): CA 57.940 57.940 56.313 1.627 RESID 31 (L): CB 42.218 42.218 40.756 1.462 RESID 31 (L): H 7.535 7.535 7.752 -0.217 RESID 32 (D): N 112.101 112.101 117.640 -5.539 RESID 32 (D): HA 5.047 5.047 4.560 0.487 RESID 32 (D): C 176.064 176.064 175.153 0.911 RESID 32 (D): CA 53.755 53.755 54.157 -0.402 RESID 32 (D): CB 41.824 41.824 41.301 0.523 RESID 32 (D): H 8.087 8.087 8.524 -0.437 RESID 33 (L): N 122.380 122.380 119.676 2.704 RESID 33 (L): HA 4.309 4.309 4.534 -0.225 RESID 33 (L): C 174.879 174.879 174.874 0.005 RESID 33 (L): CA 54.566 54.566 53.452 1.115 RESID 33 (L): CB 42.528 42.528 44.682 -2.154 RESID 33 (L): H 7.222 7.222 7.020 0.202 RESID 34 (R): N 116.439 116.439 121.829 -5.390 RESID 34 (R): HA 4.725 4.725 4.537 0.188 RESID 34 (R): C 179.778 179.778 177.291 2.487 RESID 34 (R): CA 55.536 55.536 55.117 0.419 RESID 34 (R): CB 30.173 30.173 31.642 -1.469 RESID 34 (R): H 8.487 8.487 8.192 0.295 RESID 35 (F): N 123.548 123.548 121.925 1.623 RESID 35 (F): HA 4.385 4.385 4.026 0.359 RESID 35 (F): C 178.776 178.776 177.668 1.108 RESID 35 (F): CA 63.121 63.121 62.721 0.399 RESID 35 (F): CB 37.967 37.967 38.685 -0.718 RESID 35 (F): H 8.455 8.455 9.096 -0.641 RESID 36 (E): N 117.380 117.380 116.857 0.523 RESID 36 (E): HA 4.358 4.358 4.202 0.156 RESID 36 (E): C 178.612 178.612 177.544 1.068 RESID 36 (E): CA 59.145 59.145 58.532 0.613 RESID 36 (E): CB 29.301 29.301 29.269 0.032 RESID 36 (E): H 9.560 9.560 8.787 0.773 RESID 37 (D): N 118.596 118.596 117.952 0.644 RESID 37 (D): HA 4.810 4.810 4.643 0.167 RESID 37 (D): C 177.993 177.993 177.264 0.729 RESID 37 (D): CA 56.474 56.474 55.774 0.700 RESID 37 (D): CB 41.411 41.411 41.739 -0.327 RESID 37 (D): H 7.546 7.546 7.836 -0.290 RESID 38 (I): N 113.080 113.080 112.474 0.606 RESID 38 (I): HA 4.663 4.663 4.525 0.138 RESID 38 (I): C 176.140 176.140 176.836 -0.696 RESID 38 (I): CA 62.038 62.038 60.927 1.111 RESID 38 (I): CB 38.755 38.755 37.841 0.914 RESID 38 (I): H 7.725 7.725 7.229 0.496 RESID 39 (G): N 107.376 107.376 108.976 -1.600 RESID 39 (G): C 174.497 174.497 174.491 0.006 RESID 39 (G): CA 46.580 46.580 45.745 0.835 RESID 39 (G): H 7.736 7.736 7.775 -0.039 RESID 40 (Y): N 121.883 121.883 120.753 1.130 RESID 40 (Y): HA 4.583 4.583 4.589 -0.006 RESID 40 (Y): C 174.479 174.479 175.214 -0.735 RESID 40 (Y): CA 58.153 58.153 58.579 -0.426 RESID 40 (Y): CB 40.535 40.535 38.899 1.636 RESID 40 (Y): H 8.059 8.059 8.364 -0.305 RESID 41 (D): N 124.021 124.021 123.095 0.926 RESID 41 (D): HA 4.739 4.739 4.764 -0.025 RESID 41 (D): C 175.831 175.831 177.110 -1.279 RESID 41 (D): CA 52.669 52.669 52.777 -0.108 RESID 41 (D): CB 42.015 42.015 43.789 -1.774 RESID 41 (D): H 7.992 7.992 8.300 -0.308 RESID 42 (S): N 114.198 114.198 115.999 -1.801 RESID 42 (S): HA 4.272 4.272 4.378 -0.106 RESID 42 (S): C 176.102 176.102 176.854 -0.752 RESID 42 (S): CA 60.657 60.657 60.798 -0.141 RESID 42 (S): CB 66.110 66.110 63.068 3.042 RESID 43 (L): N 124.254 124.254 121.732 2.522 RESID 43 (L): HA 4.269 4.269 3.989 0.280 RESID 43 (L): C 179.140 179.140 178.433 0.707 RESID 43 (L): CA 58.567 58.567 58.084 0.483 RESID 43 (L): CB 41.178 41.178 41.231 -0.053 RESID 43 (L): H 7.792 7.792 8.054 -0.262 RESID 44 (A): N 123.473 123.473 120.278 3.195 RESID 44 (A): HA 4.318 4.318 3.849 0.469 RESID 44 (A): C 181.903 181.903 179.584 2.319 RESID 44 (A): CA 55.068 55.068 54.635 0.433 RESID 44 (A): CB 18.556 18.556 17.978 0.578 RESID 44 (A): H 8.140 8.140 7.875 0.265 RESID 45 (L): N 121.524 121.524 120.479 1.045 RESID 45 (L): HA 3.898 3.898 4.060 -0.162 RESID 45 (L): C 179.040 179.040 178.748 0.292 RESID 45 (L): CA 58.475 58.475 57.468 1.007 RESID 45 (L): CB 41.780 41.780 40.918 0.862 RESID 45 (L): H 8.442 8.442 7.556 0.886 RESID 46 (M): N 119.769 119.769 118.082 1.687 RESID 46 (M): HA 4.265 4.265 3.872 0.393 RESID 46 (M): C 180.609 180.609 178.436 2.173 RESID 46 (M): CA 58.853 58.853 59.864 -1.011 RESID 46 (M): CB 32.119 32.119 31.919 0.200 RESID 46 (M): H 8.234 8.234 8.350 -0.116 RESID 47 (E): N 121.097 121.097 118.803 2.294 RESID 47 (E): HA 4.228 4.228 4.033 0.195 RESID 47 (E): C 179.333 179.333 179.442 -0.109 RESID 47 (E): CA 59.644 59.644 59.548 0.096 RESID 47 (E): CB 28.977 28.977 29.087 -0.110 RESID 47 (E): H 8.517 8.517 8.239 0.278 RESID 48 (T): N 118.834 118.834 117.183 1.651 RESID 48 (T): HA 3.961 3.961 4.063 -0.102 RESID 48 (T): C 176.348 176.348 176.556 -0.208 RESID 48 (T): CA 67.842 67.842 66.501 1.341 RESID 48 (T): CB 68.056 68.056 68.924 -0.868 RESID 48 (T): H 8.325 8.325 8.186 0.139 RESID 49 (A): N 123.924 123.924 123.080 0.844 RESID 49 (A): HA 3.926 3.926 4.066 -0.140 RESID 49 (A): C 178.608 178.608 179.398 -0.790 RESID 49 (A): CA 56.247 56.247 55.016 1.232 RESID 49 (A): CB 17.569 17.569 18.182 -0.613 RESID 49 (A): H 8.747 8.747 8.034 0.713 RESID 50 (A): N 119.691 119.691 121.559 -1.868 RESID 50 (A): HA 4.269 4.269 4.391 -0.122 RESID 50 (A): C 181.310 181.310 179.269 2.041 RESID 50 (A): CA 55.422 55.422 54.701 0.721 RESID 50 (A): CB 18.171 18.171 18.278 -0.107 RESID 50 (A): H 8.245 8.245 8.625 -0.380 RESID 51 (R): N 119.913 119.913 118.724 1.189 RESID 51 (R): HA 4.247 4.247 4.152 0.095 RESID 51 (R): C 179.808 179.808 178.546 1.262 RESID 51 (R): CA 59.673 59.673 58.786 0.887 RESID 51 (R): CB 30.539 30.539 29.975 0.564 RESID 51 (R): H 8.129 8.129 8.085 0.044 RESID 52 (L): N 120.624 120.624 118.690 1.934 RESID 52 (L): HA 4.319 4.319 4.332 -0.013 RESID 52 (L): C 179.192 179.192 178.802 0.390 RESID 52 (L): CA 58.253 58.253 57.404 0.849 RESID 52 (L): CB 42.812 42.812 41.740 1.072 RESID 52 (L): H 8.423 8.423 7.348 1.075 RESID 53 (E): N 119.779 119.779 120.750 -0.971 RESID 53 (E): HA 4.108 4.108 3.968 0.140 RESID 53 (E): C 179.388 179.388 179.450 -0.062 RESID 53 (E): CA 60.211 60.211 60.146 0.065 RESID 53 (E): CB 29.143 29.143 29.430 -0.287 RESID 53 (E): H 8.974 8.974 8.655 0.319 RESID 54 (S): N 113.169 113.169 113.297 -0.128 RESID 54 (S): HA 4.384 4.384 4.278 0.106 RESID 54 (S): C 176.953 176.953 175.824 1.129 RESID 54 (S): CA 61.279 61.279 61.118 0.161 RESID 54 (S): CB 63.402 63.402 63.229 0.173 RESID 54 (S): H 8.037 8.037 8.021 0.016 RESID 55 (R): N 120.851 120.851 121.103 -0.252 RESID 55 (R): HA 4.100 4.100 4.208 -0.108 RESID 55 (R): C 177.905 177.905 177.835 0.070 RESID 55 (R): CA 58.949 58.949 58.050 0.899 RESID 55 (R): CB 30.896 30.896 30.867 0.028 RESID 55 (R): H 8.099 8.099 7.539 0.560 RESID 56 (Y): N 113.669 113.669 117.171 -3.502 RESID 56 (Y): HA 4.687 4.687 4.506 0.181 RESID 56 (Y): C 176.069 176.069 176.800 -0.731 RESID 56 (Y): CA 59.055 59.055 59.676 -0.621 RESID 56 (Y): CB 39.465 39.465 39.658 -0.193 RESID 56 (Y): H 8.158 8.158 8.432 -0.274 RESID 57 (G): N 109.856 109.856 108.202 1.654 RESID 57 (G): C 174.642 174.642 173.755 0.887 RESID 57 (G): CA 47.476 47.476 44.837 2.639 RESID 57 (G): H 7.982 7.982 8.163 -0.181 RESID 58 (V): N 112.572 112.572 115.062 -2.490 RESID 58 (V): HA 4.676 4.676 4.617 0.059 RESID 58 (V): C 174.069 174.069 173.497 0.572 RESID 58 (V): CA 59.313 59.313 59.404 -0.091 RESID 58 (V): CB 34.744 34.744 34.614 0.130 RESID 58 (V): H 7.497 7.497 7.643 -0.146 RESID 59 (S): N 117.179 117.179 114.365 2.814 RESID 59 (S): HA 4.846 4.846 5.189 -0.343 RESID 59 (S): C 173.699 173.699 173.251 0.448 RESID 59 (S): CA 57.401 57.401 57.835 -0.434 RESID 59 (S): CB 64.502 64.502 64.731 -0.229 RESID 59 (S): H 8.489 8.489 8.084 0.405 RESID 60 (I): N 125.858 125.858 126.030 -0.172 RESID 60 (I): HA 4.651 4.651 4.436 0.215 RESID 60 (I): CA 57.694 57.694 58.395 -0.701 RESID 60 (I): CB 40.500 40.500 39.718 0.782 RESID 60 (I): H 8.222 8.222 9.157 -0.935 RESID 61 (P): HA 4.530 4.530 4.516 0.014 RESID 61 (P): C 177.512 177.512 176.878 0.634 RESID 61 (P): CA 63.561 63.561 62.369 1.192 RESID 61 (P): CB 32.770 32.770 32.373 0.397 RESID 62 (D): N 123.459 123.459 122.700 0.759 RESID 62 (D): HA 4.449 4.449 4.147 0.302 RESID 62 (D): C 177.284 177.284 177.864 -0.580 RESID 62 (D): CA 57.112 57.112 57.249 -0.137 RESID 62 (D): CB 40.740 40.740 40.592 0.149 RESID 62 (D): H 8.831 8.831 8.619 0.212 RESID 63 (D): N 116.794 116.794 118.982 -2.188 RESID 63 (D): HA 4.529 4.529 4.403 0.126 RESID 63 (D): C 177.294 177.294 178.407 -1.113 RESID 63 (D): CA 54.956 54.956 56.665 -1.709 RESID 63 (D): CB 39.687 39.687 40.751 -1.064 RESID 63 (D): H 8.617 8.617 8.560 0.057 RESID 64 (V): N 119.209 119.209 119.535 -0.326 RESID 64 (V): HA 3.812 3.812 3.845 -0.033 RESID 64 (V): C 177.556 177.556 177.759 -0.203 RESID 64 (V): CA 65.179 65.179 64.963 0.216 RESID 64 (V): CB 32.413 32.413 31.538 0.875 RESID 64 (V): H 7.407 7.407 7.701 -0.294 RESID 65 (A): N 122.418 122.418 123.438 -1.020 RESID 65 (A): HA 3.987 3.987 4.145 -0.158 RESID 65 (A): C 177.994 177.994 178.578 -0.584 RESID 65 (A): CA 54.842 54.842 54.533 0.309 RESID 65 (A): CB 18.522 18.522 18.323 0.199 RESID 65 (A): H 8.246 8.246 7.460 0.786 RESID 66 (G): N 100.378 100.378 104.360 -3.982 RESID 66 (G): C 174.387 174.387 175.035 -0.648 RESID 66 (G): CA 46.015 46.015 45.786 0.229 RESID 66 (G): H 8.021 8.021 7.882 0.139 RESID 67 (R): N 116.838 116.838 119.202 -2.364 RESID 67 (R): HA 4.623 4.623 4.482 0.141 RESID 67 (R): C 176.509 176.509 176.223 0.286 RESID 67 (R): CA 55.883 55.883 54.694 1.189 RESID 67 (R): CB 31.911 31.911 30.172 1.739 RESID 67 (R): H 7.483 7.483 7.752 -0.269 RESID 68 (V): N 114.649 114.649 116.533 -1.884 RESID 68 (V): HA 4.468 4.468 4.202 0.266 RESID 68 (V): C 175.192 175.192 175.454 -0.262 RESID 68 (V): CA 61.819 61.819 60.650 1.169 RESID 68 (V): CB 33.624 33.624 33.206 0.418 RESID 68 (V): H 7.284 7.284 7.260 0.024 RESID 69 (D): N 120.972 120.972 116.460 4.512 RESID 69 (D): HA 5.264 5.264 4.823 0.441 RESID 69 (D): C 176.970 176.970 175.315 1.655 RESID 69 (D): CA 55.811 55.811 55.371 0.440 RESID 69 (D): CB 44.441 44.441 42.665 1.776 RESID 69 (D): H 9.167 9.167 8.547 0.620 RESID 70 (T): N 108.311 108.311 110.678 -2.367 RESID 70 (T): HA 4.939 4.939 5.037 -0.098 RESID 70 (T): CA 57.823 57.823 58.267 -0.444 RESID 70 (T): CB 71.412 71.412 70.781 0.631 RESID 70 (T): H 7.477 7.477 7.812 -0.335 RESID 71 (P): HA 4.235 4.235 4.178 0.057 RESID 71 (P): C 177.422 177.422 177.502 -0.080 RESID 71 (P): CA 66.002 66.002 65.308 0.693 RESID 71 (P): CB 32.686 32.686 31.338 1.348 RESID 72 (R): N 117.972 117.972 116.968 1.004 RESID 72 (R): HA 3.609 3.609 4.015 -0.406 RESID 72 (R): C 177.616 177.616 178.316 -0.700 RESID 72 (R): CA 60.243 60.243 59.200 1.043 RESID 72 (R): CB 30.524 30.524 29.301 1.223 RESID 72 (R): H 9.016 9.016 7.784 1.232 RESID 73 (E): N 116.790 116.790 120.072 -3.282 RESID 73 (E): HA 4.242 4.242 4.185 0.057 RESID 73 (E): C 180.200 180.200 178.694 1.506 RESID 73 (E): CA 59.226 59.226 58.392 0.834 RESID 73 (E): CB 30.069 30.069 29.085 0.984 RESID 73 (E): H 7.838 7.838 7.877 -0.039 RESID 74 (L): N 120.656 120.656 122.084 -1.428 RESID 74 (L): HA 4.313 4.313 4.176 0.137 RESID 74 (L): C 177.023 177.023 178.418 -1.395 RESID 74 (L): CA 58.179 58.179 57.490 0.688 RESID 74 (L): CB 42.292 42.292 41.628 0.664 RESID 74 (L): H 7.703 7.703 7.423 0.280 RESID 75 (L): N 121.434 121.434 119.367 2.067 RESID 75 (L): HA 3.894 3.894 3.993 -0.099 RESID 75 (L): C 178.169 178.169 177.704 0.465 RESID 75 (L): CA 58.562 58.562 58.081 0.481 RESID 75 (L): CB 42.408 42.408 41.435 0.973 RESID 75 (L): H 8.743 8.743 8.544 0.199 RESID 76 (D): N 117.849 117.849 119.633 -1.784 RESID 76 (D): HA 4.488 4.488 4.335 0.153 RESID 76 (D): C 180.127 180.127 178.516 1.611 RESID 76 (D): CA 57.487 57.487 57.545 -0.058 RESID 76 (D): CB 40.085 40.085 40.785 -0.700 RESID 76 (D): H 8.711 8.711 7.646 1.065 RESID 77 (L): N 123.252 123.252 120.300 2.952 RESID 77 (L): HA 4.303 4.303 3.928 0.375 RESID 77 (L): C 180.621 180.621 179.170 1.451 RESID 77 (L): CA 58.439 58.439 57.958 0.481 RESID 77 (L): CB 42.905 42.905 41.741 1.164 RESID 77 (L): H 8.009 8.009 7.524 0.485 RESID 78 (I): N 120.216 120.216 119.920 0.296 RESID 78 (I): HA 3.750 3.750 3.560 0.190 RESID 78 (I): C 177.713 177.713 178.227 -0.514 RESID 78 (I): CA 64.757 64.757 64.320 0.437 RESID 78 (I): CB 37.402 37.402 36.422 0.980 RESID 78 (I): H 8.294 8.294 7.758 0.536 RESID 79 (N): N 118.191 118.191 117.732 0.459 RESID 79 (N): HA 4.912 4.912 4.398 0.514 RESID 79 (N): C 179.524 179.524 178.332 1.192 RESID 79 (N): CA 55.473 55.473 55.710 -0.237 RESID 79 (N): CB 37.331 37.331 37.893 -0.562 RESID 79 (N): H 8.887 8.887 8.305 0.582 RESID 80 (G): N 110.387 110.387 108.584 1.803 RESID 80 (G): C 175.783 175.783 175.298 0.485 RESID 80 (G): CA 47.166 47.166 46.616 0.550 RESID 80 (G): H 8.436 8.436 8.391 0.045 RESID 81 (A): N 124.420 124.420 124.278 0.142 RESID 81 (A): HA 4.460 4.460 4.218 0.242 RESID 81 (A): C 179.892 179.892 179.980 -0.088 RESID 81 (A): CA 54.389 54.389 54.421 -0.032 RESID 81 (A): CB 18.824 18.824 18.461 0.363 RESID 81 (A): H 7.606 7.606 7.975 -0.369 RESID 82 (L): N 120.239 120.239 120.594 -0.355 RESID 82 (L): HA 4.214 4.214 4.057 0.157 RESID 82 (L): C 178.884 178.884 177.683 1.201 RESID 82 (L): CA 57.098 57.098 57.527 -0.429 RESID 82 (L): CB 42.739 42.739 41.794 0.945 RESID 82 (L): H 8.285 8.285 8.556 -0.271 RESID 83 (A): N 121.614 121.614 120.378 1.236 RESID 83 (A): HA 4.299 4.299 4.099 0.200 RESID 83 (A): C 178.788 178.788 178.923 -0.135 RESID 83 (A): CA 54.049 54.049 54.628 -0.579 RESID 83 (A): CB 18.944 18.944 17.989 0.955 RESID 83 (A): H 7.973 7.973 7.757 0.216 RESID 84 (E): N 117.412 117.412 118.690 -1.278 RESID 84 (E): HA 4.385 4.385 4.196 0.189 RESID 84 (E): C 176.406 176.406 177.465 -1.059 RESID 84 (E): CA 56.872 56.872 57.653 -0.781 RESID 84 (E): CB 29.773 29.773 30.002 -0.229 RESID 84 (E): H 7.753 7.753 7.900 -0.147 RESID 85 (A): N 124.256 124.256 120.777 3.479 RESID 85 (A): HA 4.471 4.471 4.493 -0.022 RESID 85 (A): C 176.625 176.625 176.773 -0.148 RESID 85 (A): CA 52.679 52.679 52.546 0.133 RESID 85 (A): CB 19.702 19.702 20.450 -0.748 RESID 85 (A): H 7.832 7.832 7.615 0.217 N HA C CA CB H RESID 3 (T): 3.627 0.174 -0.525 0.625 1.370 0.754 RESID 4 (L): 2.333 0.231 0.958 -0.043 -0.008 0.101 RESID 5 (L): -2.808 0.228 1.188 0.323 0.663 0.650 RESID 6 (T): -2.630 0.145 0.626 -0.555 2.098 0.751 RESID 7 (T): 1.546 -0.286 0.362 0.621 -0.027 0.550 RESID 8 (D): -0.771 0.190 0.131 -0.924 0.936 -0.388 RESID 9 (D): 0.619 0.107 1.281 0.458 0.490 0.262 RESID 10 (L): 0.461 0.076 -0.683 0.293 0.072 0.545 RESID 11 (R): 0.647 0.090 -0.589 0.936 0.930 0.474 RESID 12 (R): -2.637 0.069 -0.039 0.317 0.594 0.116 RESID 13 (A): -2.570 0.246 0.268 -0.166 0.147 -0.182 RESID 14 (L): 0.046 -0.002 0.183 -0.094 0.597 0.039 RESID 15 (V): -0.695 0.193 0.571 0.093 1.285 0.642 RESID 16 (E): 0.493 0.169 0.638 -0.053 0.130 0.058 RESID 17 (S): 0.984 0.128 1.357 0.275 0.451 -0.184 RESID 18 (A): 1.201 -0.124 2.271 1.636 -0.776 0.332 RESID 19 (G): -1.493 ----- 0.875 0.136 ----- -0.267 RESID 20 (E): 3.019 0.173 1.598 0.432 0.357 0.404 RESID 21 (T): -0.365 -0.037 1.660 -0.075 0.689 0.310 RESID 22 (D): -1.085 0.150 -0.130 -1.450 0.383 0.230 RESID 23 (G): -1.471 ----- 0.820 1.440 ----- 0.274 RESID 24 (T): 0.239 0.056 -0.312 1.127 0.693 0.209 RESID 25 (D): -4.292 0.224 1.153 -0.544 1.244 -0.191 RESID 26 (L): 1.453 -0.142 1.597 0.262 -1.839 0.644 RESID 27 (S): 1.944 -0.373 -0.424 1.978 -1.620 0.777 RESID 28 (G): -0.014 ----- 0.723 0.194 ----- -0.038 RESID 29 (D): 0.366 0.067 1.014 0.977 -1.118 0.336 RESID 30 (F): 0.794 0.120 0.616 0.391 1.218 -0.152 RESID 31 (L): -2.570 -0.623 -0.635 1.627 1.462 -0.217 RESID 32 (D): -5.539 0.487 0.911 -0.402 0.523 -0.437 RESID 33 (L): 2.704 -0.225 0.005 1.115 -2.154 0.202 RESID 34 (R): -5.390 0.188 2.487 0.419 -1.469 0.295 RESID 35 (F): 1.623 0.359 1.108 0.399 -0.718 -0.641 RESID 36 (E): 0.523 0.156 1.068 0.613 0.032 0.773 RESID 37 (D): 0.644 0.167 0.729 0.700 -0.327 -0.290 RESID 38 (I): 0.606 0.138 -0.696 1.111 0.914 0.496 RESID 39 (G): -1.600 ----- 0.006 0.835 ----- -0.039 RESID 40 (Y): 1.130 -0.006 -0.735 -0.426 1.636 -0.305 RESID 41 (D): 0.926 -0.025 -1.279 -0.108 -1.774 -0.308 RESID 42 (S): -1.801 -0.106 -0.752 -0.141 3.042 ----- RESID 43 (L): 2.522 0.280 0.707 0.483 -0.053 -0.262 RESID 44 (A): 3.195 0.469 2.319 0.433 0.578 0.265 RESID 45 (L): 1.045 -0.162 0.292 1.007 0.862 0.886 RESID 46 (M): 1.687 0.393 2.173 -1.011 0.200 -0.116 RESID 47 (E): 2.294 0.195 -0.109 0.096 -0.110 0.278 RESID 48 (T): 1.651 -0.102 -0.208 1.341 -0.868 0.139 RESID 49 (A): 0.844 -0.140 -0.790 1.232 -0.613 0.713 RESID 50 (A): -1.868 -0.122 2.041 0.721 -0.107 -0.380 RESID 51 (R): 1.189 0.095 1.262 0.887 0.564 0.044 RESID 52 (L): 1.934 -0.013 0.390 0.849 1.072 1.075 RESID 53 (E): -0.971 0.140 -0.062 0.065 -0.287 0.319 RESID 54 (S): -0.128 0.106 1.129 0.161 0.173 0.016 RESID 55 (R): -0.252 -0.108 0.070 0.899 0.028 0.560 RESID 56 (Y): -3.502 0.181 -0.731 -0.621 -0.193 -0.274 RESID 57 (G): 1.654 ----- 0.887 2.639 ----- -0.181 RESID 58 (V): -2.490 0.059 0.572 -0.091 0.130 -0.146 RESID 59 (S): 2.814 -0.343 0.448 -0.434 -0.229 0.405 RESID 60 (I): -0.172 0.215 ----- -0.701 0.782 -0.935 RESID 61 (P): ----- 0.014 0.634 1.192 0.397 ----- RESID 62 (D): 0.759 0.302 -0.580 -0.137 0.149 0.212 RESID 63 (D): -2.188 0.126 -1.113 -1.709 -1.064 0.057 RESID 64 (V): -0.326 -0.033 -0.203 0.216 0.875 -0.294 RESID 65 (A): -1.020 -0.158 -0.584 0.309 0.199 0.786 RESID 66 (G): -3.982 ----- -0.648 0.229 ----- 0.139 RESID 67 (R): -2.364 0.141 0.286 1.189 1.739 -0.269 RESID 68 (V): -1.884 0.266 -0.262 1.169 0.418 0.024 RESID 69 (D): 4.512 0.441 1.655 0.440 1.776 0.620 RESID 70 (T): -2.367 -0.098 ----- -0.444 0.631 -0.335 RESID 71 (P): ----- 0.057 -0.080 0.693 1.348 ----- RESID 72 (R): 1.004 -0.406 -0.700 1.043 1.223 1.232 RESID 73 (E): -3.282 0.057 1.506 0.834 0.984 -0.039 RESID 74 (L): -1.428 0.137 -1.395 0.688 0.664 0.280 RESID 75 (L): 2.067 -0.099 0.465 0.481 0.973 0.199 RESID 76 (D): -1.784 0.153 1.611 -0.058 -0.700 1.065 RESID 77 (L): 2.952 0.375 1.451 0.481 1.164 0.485 RESID 78 (I): 0.296 0.190 -0.514 0.437 0.980 0.536 RESID 79 (N): 0.459 0.514 1.192 -0.237 -0.562 0.582 RESID 80 (G): 1.803 ----- 0.485 0.550 ----- 0.045 RESID 81 (A): 0.142 0.242 -0.088 -0.032 0.363 -0.369 RESID 82 (L): -0.355 0.157 1.201 -0.429 0.945 -0.271 RESID 83 (A): 1.236 0.200 -0.135 -0.579 0.955 0.216 RESID 84 (E): -1.278 0.189 -1.059 -0.781 -0.229 -0.147 RESID 85 (A): 3.479 -0.022 -0.148 0.133 -0.748 0.217 DATA CS_STAT_INFO N RMS: 2.090 ppm Count: 81 Average Difference: 0.024 +/- 2.103 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 91 Average Difference: -0.110 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 82 Average Difference: -0.366 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 84 Average Difference: -0.326 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 77 Average Difference: -0.316 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 80 Average Difference: -0.174 +/- 0.422 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.818 -0.539 RESID 2 (A): C 173.785 173.785 176.185 -2.400 RESID 2 (A): CA 52.136 52.136 51.527 0.609 RESID 2 (A): CB 20.083 20.083 21.003 -0.920 RESID 3 (T): N 117.799 117.799 116.884 0.915 RESID 3 (T): HA 4.398 4.398 4.276 0.122 RESID 3 (T): C 172.979 172.979 173.191 -0.212 RESID 3 (T): CA 62.907 62.907 63.005 -0.098 RESID 3 (T): CB 70.082 70.082 67.989 2.093 RESID 3 (T): H 8.703 8.703 8.331 0.372 RESID 4 (L): N 124.656 124.656 127.127 -2.471 RESID 4 (L): HA 4.373 4.373 4.276 0.097 RESID 4 (L): C 177.215 177.215 176.165 1.050 RESID 4 (L): CA 54.852 54.852 54.096 0.756 RESID 4 (L): CB 42.864 42.864 42.831 0.033 RESID 4 (L): H 8.155 8.155 8.141 0.014 RESID 5 (L): N 124.772 124.772 129.427 -4.655 RESID 5 (L): HA 4.530 4.530 4.316 0.214 RESID 5 (L): C 177.915 177.915 176.591 1.324 RESID 5 (L): CA 55.564 55.564 55.993 -0.429 RESID 5 (L): CB 42.806 42.806 42.163 0.643 RESID 5 (L): H 9.421 9.421 8.662 0.759 RESID 6 (T): N 115.077 115.077 111.418 3.659 RESID 6 (T): HA 4.745 4.745 4.562 0.183 RESID 6 (T): C 175.958 175.958 175.441 0.517 RESID 6 (T): CA 60.159 60.159 59.677 0.482 RESID 6 (T): CB 72.442 72.442 70.922 1.520 RESID 6 (T): H 9.006 9.006 7.902 1.104 RESID 7 (T): N 115.895 115.895 116.541 -0.646 RESID 7 (T): HA 3.867 3.867 3.990 -0.123 RESID 7 (T): C 176.622 176.622 176.747 -0.125 RESID 7 (T): CA 67.331 67.331 66.719 0.612 RESID 7 (T): CB 68.496 68.496 68.480 0.016 RESID 7 (T): H 8.864 8.864 8.438 0.426 RESID 8 (D): N 120.253 120.253 119.718 0.535 RESID 8 (D): HA 4.629 4.629 4.381 0.248 RESID 8 (D): C 178.593 178.593 178.438 0.155 RESID 8 (D): CA 57.740 57.740 58.583 -0.843 RESID 8 (D): CB 41.273 41.273 40.248 1.024 RESID 8 (D): H 8.289 8.289 8.744 -0.455 RESID 9 (D): N 120.653 120.653 119.834 0.819 RESID 9 (D): HA 4.560 4.560 4.572 -0.012 RESID 9 (D): C 179.465 179.465 178.321 1.144 RESID 9 (D): CA 57.608 57.608 56.602 1.006 RESID 9 (D): CB 41.559 41.559 41.273 0.286 RESID 9 (D): H 7.916 7.916 7.849 0.067 RESID 10 (L): N 121.585 121.585 121.742 -0.157 RESID 10 (L): HA 4.216 4.216 4.117 0.099 RESID 10 (L): C 177.517 177.517 178.222 -0.705 RESID 10 (L): CA 58.031 58.031 57.873 0.158 RESID 10 (L): CB 42.146 42.146 42.025 0.121 RESID 10 (L): H 8.086 8.086 7.698 0.388 RESID 11 (R): N 120.099 120.099 119.349 0.750 RESID 11 (R): HA 3.514 3.514 3.582 -0.068 RESID 11 (R): C 177.769 177.769 178.361 -0.592 RESID 11 (R): CA 60.715 60.715 59.981 0.734 RESID 11 (R): CB 30.775 30.775 29.923 0.852 RESID 11 (R): H 8.852 8.852 8.697 0.155 RESID 12 (R): N 115.840 115.840 118.580 -2.740 RESID 12 (R): HA 4.032 4.032 4.006 0.026 RESID 12 (R): C 178.492 178.492 178.781 -0.289 RESID 12 (R): CA 59.592 59.592 59.214 0.378 RESID 12 (R): CB 30.583 30.583 30.065 0.518 RESID 12 (R): H 7.996 7.996 7.530 0.466 RESID 13 (A): N 120.184 120.184 121.889 -1.705 RESID 13 (A): HA 4.401 4.401 4.210 0.191 RESID 13 (A): C 180.114 180.114 179.846 0.268 RESID 13 (A): CA 54.938 54.938 54.783 0.155 RESID 13 (A): CB 18.756 18.756 18.595 0.161 RESID 13 (A): H 7.705 7.705 8.072 -0.367 RESID 14 (L): N 119.427 119.427 119.692 -0.265 RESID 14 (L): HA 4.424 4.424 4.168 0.256 RESID 14 (L): C 179.766 179.766 179.159 0.607 RESID 14 (L): CA 57.568 57.568 57.595 -0.027 RESID 14 (L): CB 42.039 42.039 42.159 -0.120 RESID 14 (L): H 8.424 8.424 8.234 0.190 RESID 15 (V): N 121.004 121.004 118.552 2.452 RESID 15 (V): HA 3.920 3.920 3.831 0.089 RESID 15 (V): C 179.014 179.014 178.529 0.485 RESID 15 (V): CA 66.259 66.259 66.116 0.143 RESID 15 (V): CB 32.137 32.137 31.422 0.715 RESID 15 (V): H 8.519 8.519 7.447 1.072 RESID 16 (E): N 119.984 119.984 118.514 1.470 RESID 16 (E): HA 4.206 4.206 4.117 0.089 RESID 16 (E): C 178.547 178.547 177.892 0.655 RESID 16 (E): CA 59.042 59.042 58.889 0.153 RESID 16 (E): CB 29.692 29.692 28.875 0.817 RESID 16 (E): H 8.218 8.218 7.854 0.364 RESID 17 (S): N 113.928 113.928 114.012 -0.084 RESID 17 (S): HA 4.577 4.577 4.722 -0.145 RESID 17 (S): C 174.273 174.273 173.721 0.552 RESID 17 (S): CA 59.940 59.940 58.969 0.970 RESID 17 (S): CB 64.378 64.378 63.672 0.706 RESID 17 (S): H 7.798 7.798 7.644 0.154 RESID 18 (A): N 123.357 123.357 124.382 -1.025 RESID 18 (A): HA 4.347 4.347 4.357 -0.010 RESID 18 (A): C 178.292 178.292 176.742 1.550 RESID 18 (A): CA 52.991 52.991 51.401 1.590 RESID 18 (A): CB 19.965 19.965 19.170 0.795 RESID 18 (A): H 7.813 7.813 7.404 0.409 RESID 19 (G): N 107.711 107.711 109.905 -2.194 RESID 19 (G): C 174.440 174.440 174.769 -0.329 RESID 19 (G): CA 45.650 45.650 46.037 -0.387 RESID 19 (G): H 8.256 8.256 8.787 -0.531 RESID 20 (E): N 120.763 120.763 120.302 0.461 RESID 20 (E): HA 4.477 4.477 4.294 0.183 RESID 20 (E): C 176.905 176.905 175.904 1.001 RESID 20 (E): CA 56.896 56.896 56.673 0.223 RESID 20 (E): CB 30.160 30.160 29.380 0.780 RESID 20 (E): H 8.508 8.508 8.352 0.156 RESID 21 (T): N 114.316 114.316 117.452 -3.136 RESID 21 (T): HA 4.529 4.529 4.481 0.048 RESID 21 (T): C 174.564 174.564 173.164 1.400 RESID 21 (T): CA 61.942 61.942 62.249 -0.307 RESID 21 (T): CB 70.323 70.323 68.854 1.469 RESID 21 (T): H 8.258 8.258 7.717 0.541 RESID 22 (D): N 122.479 122.479 124.701 -2.222 RESID 22 (D): HA 4.728 4.728 4.785 -0.057 RESID 22 (D): C 176.913 176.913 175.895 1.018 RESID 22 (D): CA 54.806 54.806 53.322 1.484 RESID 22 (D): CB 41.144 41.144 40.892 0.252 RESID 22 (D): H 8.506 8.506 8.186 0.320 RESID 23 (G): N 109.608 109.608 113.090 -3.482 RESID 23 (G): C 174.806 174.806 174.169 0.637 RESID 23 (G): CA 45.969 45.969 45.834 0.135 RESID 23 (G): H 8.503 8.503 8.377 0.126 RESID 24 (T): N 116.205 116.205 115.793 0.412 RESID 24 (T): HA 4.333 4.333 4.380 -0.047 RESID 24 (T): C 174.247 174.247 174.721 -0.474 RESID 24 (T): CA 63.240 63.240 61.118 2.122 RESID 24 (T): CB 70.056 70.056 68.538 1.518 RESID 24 (T): H 8.152 8.152 7.730 0.422 RESID 25 (D): N 124.096 124.096 124.757 -0.661 RESID 25 (D): HA 4.718 4.718 4.364 0.354 RESID 25 (D): C 176.223 176.223 175.267 0.956 RESID 25 (D): CA 54.536 54.536 54.525 0.011 RESID 25 (D): CB 41.163 41.163 41.461 -0.298 RESID 25 (D): H 8.620 8.620 8.512 0.108 RESID 26 (L): N 123.934 123.934 122.183 1.751 RESID 26 (L): HA 4.365 4.365 4.456 -0.091 RESID 26 (L): C 176.356 176.356 174.993 1.363 RESID 26 (L): CA 54.374 54.374 54.401 -0.027 RESID 26 (L): CB 41.235 41.235 42.559 -1.323 RESID 26 (L): H 8.482 8.482 8.182 0.300 RESID 27 (S): N 115.330 115.330 116.186 -0.856 RESID 27 (S): HA 4.300 4.300 4.572 -0.272 RESID 27 (S): C 175.077 175.077 174.857 0.220 RESID 27 (S): CA 59.917 59.917 58.556 1.361 RESID 27 (S): CB 64.229 64.229 63.563 0.665 RESID 27 (S): H 8.214 8.214 7.657 0.557 RESID 28 (G): N 111.630 111.630 115.584 -3.954 RESID 28 (G): C 174.303 174.303 173.318 0.985 RESID 28 (G): CA 45.500 45.500 44.856 0.644 RESID 28 (G): H 8.592 8.592 8.604 -0.012 RESID 29 (D): N 123.552 123.552 123.667 -0.115 RESID 29 (D): HA 4.851 4.851 4.776 0.075 RESID 29 (D): C 176.494 176.494 175.612 0.882 RESID 29 (D): CA 54.312 54.312 53.641 0.671 RESID 29 (D): CB 39.771 39.771 41.199 -1.428 RESID 29 (D): H 8.690 8.690 8.498 0.192 RESID 30 (F): N 122.578 122.578 121.174 1.404 RESID 30 (F): HA 4.764 4.764 4.777 -0.013 RESID 30 (F): C 175.529 175.529 174.844 0.685 RESID 30 (F): CA 57.493 57.493 56.606 0.887 RESID 30 (F): CB 40.639 40.639 39.179 1.460 RESID 30 (F): H 8.076 8.076 8.221 -0.145 RESID 31 (L): N 119.188 119.188 122.475 -3.287 RESID 31 (L): HA 3.302 3.302 3.748 -0.446 RESID 31 (L): C 176.503 176.503 177.042 -0.539 RESID 31 (L): CA 57.940 57.940 56.600 1.340 RESID 31 (L): CB 42.218 42.218 41.089 1.129 RESID 31 (L): H 7.535 7.535 7.623 -0.088 RESID 32 (D): N 112.101 112.101 113.314 -1.213 RESID 32 (D): HA 5.047 5.047 4.480 0.567 RESID 32 (D): C 176.064 176.064 175.063 1.001 RESID 32 (D): CA 53.755 53.755 52.712 1.043 RESID 32 (D): CB 41.824 41.824 41.397 0.427 RESID 32 (D): H 8.087 8.087 8.255 -0.168 RESID 33 (L): N 122.380 122.380 122.808 -0.428 RESID 33 (L): HA 4.309 4.309 4.228 0.081 RESID 33 (L): C 174.879 174.879 175.918 -1.039 RESID 33 (L): CA 54.566 54.566 54.607 -0.041 RESID 33 (L): CB 42.528 42.528 42.161 0.367 RESID 33 (L): H 7.222 7.222 7.120 0.102 RESID 34 (R): N 116.439 116.439 125.193 -8.754 RESID 34 (R): HA 4.725 4.725 4.317 0.408 RESID 34 (R): C 179.778 179.778 177.212 2.566 RESID 34 (R): CA 55.536 55.536 56.542 -1.006 RESID 34 (R): CB 30.173 30.173 30.306 -0.133 RESID 34 (R): H 8.487 8.487 8.188 0.299 RESID 35 (F): N 123.548 123.548 123.257 0.291 RESID 35 (F): HA 4.385 4.385 4.083 0.302 RESID 35 (F): C 178.776 178.776 177.836 0.940 RESID 35 (F): CA 63.121 63.121 62.970 0.151 RESID 35 (F): CB 37.967 37.967 38.621 -0.654 RESID 35 (F): H 8.455 8.455 8.466 -0.011 RESID 36 (E): N 117.380 117.380 116.832 0.548 RESID 36 (E): HA 4.358 4.358 4.117 0.241 RESID 36 (E): C 178.612 178.612 177.493 1.119 RESID 36 (E): CA 59.145 59.145 58.300 0.845 RESID 36 (E): CB 29.301 29.301 28.980 0.321 RESID 36 (E): H 9.560 9.560 8.879 0.681 RESID 37 (D): N 118.596 118.596 120.163 -1.567 RESID 37 (D): HA 4.810 4.810 4.565 0.245 RESID 37 (D): C 177.993 177.993 177.727 0.266 RESID 37 (D): CA 56.474 56.474 56.131 0.343 RESID 37 (D): CB 41.411 41.411 41.627 -0.216 RESID 37 (D): H 7.546 7.546 7.680 -0.134 RESID 38 (I): N 113.080 113.080 113.799 -0.719 RESID 38 (I): HA 4.663 4.663 4.505 0.158 RESID 38 (I): C 176.140 176.140 176.464 -0.324 RESID 38 (I): CA 62.038 62.038 60.735 1.303 RESID 38 (I): CB 38.755 38.755 37.611 1.145 RESID 38 (I): H 7.725 7.725 7.513 0.212 RESID 39 (G): N 107.376 107.376 108.301 -0.925 RESID 39 (G): C 174.497 174.497 174.514 -0.017 RESID 39 (G): CA 46.580 46.580 45.681 0.899 RESID 39 (G): H 7.736 7.736 7.798 -0.062 RESID 40 (Y): N 121.883 121.883 121.127 0.756 RESID 40 (Y): HA 4.583 4.583 4.611 -0.028 RESID 40 (Y): C 174.479 174.479 175.007 -0.528 RESID 40 (Y): CA 58.153 58.153 57.922 0.230 RESID 40 (Y): CB 40.535 40.535 38.681 1.853 RESID 40 (Y): H 8.059 8.059 8.316 -0.257 RESID 41 (D): N 124.021 124.021 124.362 -0.341 RESID 41 (D): HA 4.739 4.739 4.706 0.033 RESID 41 (D): C 175.831 175.831 177.051 -1.220 RESID 41 (D): CA 52.669 52.669 54.711 -2.042 RESID 41 (D): CB 42.015 42.015 42.331 -0.316 RESID 41 (D): H 7.992 7.992 8.226 -0.234 RESID 42 (S): N 114.198 114.198 116.751 -2.553 RESID 42 (S): HA 4.272 4.272 4.151 0.121 RESID 42 (S): C 176.102 176.102 176.558 -0.456 RESID 42 (S): CA 60.657 60.657 61.749 -1.092 RESID 42 (S): CB 66.110 66.110 62.469 3.641 RESID 43 (L): N 124.254 124.254 120.913 3.341 RESID 43 (L): HA 4.269 4.269 3.991 0.278 RESID 43 (L): C 179.140 179.140 179.101 0.039 RESID 43 (L): CA 58.567 58.567 57.176 1.391 RESID 43 (L): CB 41.178 41.178 41.289 -0.111 RESID 43 (L): H 7.792 7.792 8.426 -0.634 RESID 44 (A): N 123.473 123.473 121.308 2.165 RESID 44 (A): HA 4.318 4.318 4.093 0.225 RESID 44 (A): C 181.903 181.903 179.537 2.366 RESID 44 (A): CA 55.068 55.068 54.577 0.491 RESID 44 (A): CB 18.556 18.556 18.732 -0.176 RESID 44 (A): H 8.140 8.140 7.114 1.026 RESID 45 (L): N 121.524 121.524 121.406 0.118 RESID 45 (L): HA 3.898 3.898 4.161 -0.263 RESID 45 (L): C 179.040 179.040 178.421 0.619 RESID 45 (L): CA 58.475 58.475 57.101 1.374 RESID 45 (L): CB 41.780 41.780 41.409 0.371 RESID 45 (L): H 8.442 8.442 8.038 0.404 RESID 46 (M): N 119.769 119.769 116.260 3.509 RESID 46 (M): HA 4.265 4.265 4.164 0.101 RESID 46 (M): C 180.609 180.609 177.680 2.929 RESID 46 (M): CA 58.853 58.853 58.293 0.560 RESID 46 (M): CB 32.119 32.119 31.221 0.897 RESID 46 (M): H 8.234 8.234 8.822 -0.588 RESID 47 (E): N 121.097 121.097 120.683 0.414 RESID 47 (E): HA 4.228 4.228 4.063 0.165 RESID 47 (E): C 179.333 179.333 178.769 0.564 RESID 47 (E): CA 59.644 59.644 59.691 -0.047 RESID 47 (E): CB 28.977 28.977 29.319 -0.342 RESID 47 (E): H 8.517 8.517 7.622 0.895 RESID 48 (T): N 118.834 118.834 117.591 1.243 RESID 48 (T): HA 3.961 3.961 4.026 -0.065 RESID 48 (T): C 176.348 176.348 176.700 -0.352 RESID 48 (T): CA 67.842 67.842 66.917 0.925 RESID 48 (T): CB 68.056 68.056 68.530 -0.474 RESID 48 (T): H 8.325 8.325 8.051 0.274 RESID 49 (A): N 123.924 123.924 123.056 0.868 RESID 49 (A): HA 3.926 3.926 4.043 -0.117 RESID 49 (A): C 178.608 178.608 179.303 -0.695 RESID 49 (A): CA 56.247 56.247 55.175 1.072 RESID 49 (A): CB 17.569 17.569 18.099 -0.530 RESID 49 (A): H 8.747 8.747 8.395 0.352 RESID 50 (A): N 119.691 119.691 121.232 -1.541 RESID 50 (A): HA 4.269 4.269 4.480 -0.211 RESID 50 (A): C 181.310 181.310 179.426 1.884 RESID 50 (A): CA 55.422 55.422 54.488 0.934 RESID 50 (A): CB 18.171 18.171 18.481 -0.310 RESID 50 (A): H 8.245 8.245 8.112 0.133 RESID 51 (R): N 119.913 119.913 119.498 0.415 RESID 51 (R): HA 4.247 4.247 4.079 0.168 RESID 51 (R): C 179.808 179.808 178.772 1.036 RESID 51 (R): CA 59.673 59.673 59.195 0.478 RESID 51 (R): CB 30.539 30.539 30.012 0.527 RESID 51 (R): H 8.129 8.129 8.183 -0.054 RESID 52 (L): N 120.624 120.624 119.524 1.100 RESID 52 (L): HA 4.319 4.319 4.122 0.197 RESID 52 (L): C 179.192 179.192 179.047 0.145 RESID 52 (L): CA 58.253 58.253 58.084 0.169 RESID 52 (L): CB 42.812 42.812 41.605 1.207 RESID 52 (L): H 8.423 8.423 8.083 0.340 RESID 53 (E): N 119.779 119.779 120.284 -0.505 RESID 53 (E): HA 4.108 4.108 4.036 0.072 RESID 53 (E): C 179.388 179.388 179.486 -0.098 RESID 53 (E): CA 60.211 60.211 60.070 0.141 RESID 53 (E): CB 29.143 29.143 29.422 -0.279 RESID 53 (E): H 8.974 8.974 8.707 0.267 RESID 54 (S): N 113.169 113.169 114.166 -0.997 RESID 54 (S): HA 4.384 4.384 4.386 -0.002 RESID 54 (S): C 176.953 176.953 175.708 1.245 RESID 54 (S): CA 61.279 61.279 61.540 -0.261 RESID 54 (S): CB 63.402 63.402 63.307 0.095 RESID 54 (S): H 8.037 8.037 7.981 0.056 RESID 55 (R): N 120.851 120.851 120.446 0.405 RESID 55 (R): HA 4.100 4.100 4.110 -0.010 RESID 55 (R): C 177.905 177.905 177.651 0.254 RESID 55 (R): CA 58.949 58.949 58.673 0.276 RESID 55 (R): CB 30.896 30.896 30.782 0.114 RESID 55 (R): H 8.099 8.099 7.904 0.195 RESID 56 (Y): N 113.669 113.669 115.617 -1.948 RESID 56 (Y): HA 4.687 4.687 4.608 0.079 RESID 56 (Y): C 176.069 176.069 175.903 0.166 RESID 56 (Y): CA 59.055 59.055 59.079 -0.024 RESID 56 (Y): CB 39.465 39.465 39.715 -0.249 RESID 56 (Y): H 8.158 8.158 8.282 -0.124 RESID 57 (G): N 109.856 109.856 108.288 1.568 RESID 57 (G): C 174.642 174.642 173.108 1.534 RESID 57 (G): CA 47.476 47.476 44.934 2.542 RESID 57 (G): H 7.982 7.982 8.045 -0.063 RESID 58 (V): N 112.572 112.572 113.136 -0.564 RESID 58 (V): HA 4.676 4.676 4.670 0.006 RESID 58 (V): C 174.069 174.069 174.018 0.051 RESID 58 (V): CA 59.313 59.313 59.043 0.270 RESID 58 (V): CB 34.744 34.744 35.012 -0.268 RESID 58 (V): H 7.497 7.497 7.499 -0.002 RESID 59 (S): N 117.179 117.179 115.245 1.934 RESID 59 (S): HA 4.846 4.846 5.013 -0.167 RESID 59 (S): C 173.699 173.699 173.446 0.253 RESID 59 (S): CA 57.401 57.401 58.288 -0.887 RESID 59 (S): CB 64.502 64.502 64.828 -0.326 RESID 59 (S): H 8.489 8.489 8.188 0.301 RESID 60 (I): N 125.858 125.858 126.655 -0.797 RESID 60 (I): HA 4.651 4.651 4.433 0.218 RESID 60 (I): CA 57.694 57.694 58.167 -0.473 RESID 60 (I): CB 40.500 40.500 39.395 1.105 RESID 60 (I): H 8.222 8.222 9.100 -0.878 RESID 61 (P): HA 4.530 4.530 4.591 -0.061 RESID 61 (P): C 177.512 177.512 177.220 0.292 RESID 61 (P): CA 63.561 63.561 62.340 1.220 RESID 61 (P): CB 32.770 32.770 32.645 0.125 RESID 62 (D): N 123.459 123.459 121.084 2.375 RESID 62 (D): HA 4.449 4.449 4.216 0.233 RESID 62 (D): C 177.284 177.284 177.350 -0.066 RESID 62 (D): CA 57.112 57.112 57.656 -0.544 RESID 62 (D): CB 40.740 40.740 40.365 0.375 RESID 62 (D): H 8.831 8.831 8.677 0.154 RESID 63 (D): N 116.794 116.794 117.468 -0.674 RESID 63 (D): HA 4.529 4.529 4.420 0.109 RESID 63 (D): C 177.294 177.294 177.345 -0.051 RESID 63 (D): CA 54.956 54.956 56.210 -1.254 RESID 63 (D): CB 39.687 39.687 40.092 -0.405 RESID 63 (D): H 8.617 8.617 8.529 0.088 RESID 64 (V): N 119.209 119.209 119.737 -0.528 RESID 64 (V): HA 3.812 3.812 3.939 -0.127 RESID 64 (V): C 177.556 177.556 176.948 0.608 RESID 64 (V): CA 65.179 65.179 64.160 1.019 RESID 64 (V): CB 32.413 32.413 32.021 0.392 RESID 64 (V): H 7.407 7.407 7.369 0.038 RESID 65 (A): N 122.418 122.418 122.721 -0.303 RESID 65 (A): HA 3.987 3.987 4.040 -0.053 RESID 65 (A): C 177.994 177.994 179.456 -1.462 RESID 65 (A): CA 54.842 54.842 54.830 0.012 RESID 65 (A): CB 18.522 18.522 18.430 0.092 RESID 65 (A): H 8.246 8.246 7.690 0.556 RESID 66 (G): N 100.378 100.378 105.695 -5.317 RESID 66 (G): C 174.387 174.387 174.956 -0.569 RESID 66 (G): CA 46.015 46.015 45.304 0.711 RESID 66 (G): H 8.021 8.021 8.010 0.011 RESID 67 (R): N 116.838 116.838 118.603 -1.765 RESID 67 (R): HA 4.623 4.623 4.282 0.341 RESID 67 (R): C 176.509 176.509 176.183 0.326 RESID 67 (R): CA 55.883 55.883 56.074 -0.191 RESID 67 (R): CB 31.911 31.911 30.305 1.606 RESID 67 (R): H 7.483 7.483 8.106 -0.623 RESID 68 (V): N 114.649 114.649 113.760 0.889 RESID 68 (V): HA 4.468 4.468 4.173 0.295 RESID 68 (V): C 175.192 175.192 174.757 0.435 RESID 68 (V): CA 61.819 61.819 61.000 0.819 RESID 68 (V): CB 33.624 33.624 33.684 -0.060 RESID 68 (V): H 7.284 7.284 7.269 0.015 RESID 69 (D): N 120.972 120.972 119.782 1.190 RESID 69 (D): HA 5.264 5.264 5.078 0.186 RESID 69 (D): C 176.970 176.970 175.693 1.277 RESID 69 (D): CA 55.811 55.811 55.010 0.801 RESID 69 (D): CB 44.441 44.441 44.076 0.365 RESID 69 (D): H 9.167 9.167 9.493 -0.326 RESID 70 (T): N 108.311 108.311 110.485 -2.174 RESID 70 (T): HA 4.939 4.939 4.782 0.157 RESID 70 (T): CA 57.823 57.823 58.592 -0.769 RESID 70 (T): CB 71.412 71.412 70.242 1.170 RESID 70 (T): H 7.477 7.477 8.604 -1.127 RESID 71 (P): HA 4.235 4.235 4.322 -0.087 RESID 71 (P): C 177.422 177.422 177.788 -0.366 RESID 71 (P): CA 66.002 66.002 65.920 0.082 RESID 71 (P): CB 32.686 32.686 31.605 1.081 RESID 72 (R): N 117.972 117.972 116.728 1.244 RESID 72 (R): HA 3.609 3.609 3.923 -0.314 RESID 72 (R): C 177.616 177.616 178.572 -0.956 RESID 72 (R): CA 60.243 60.243 59.280 0.963 RESID 72 (R): CB 30.524 30.524 29.232 1.292 RESID 72 (R): H 9.016 9.016 7.701 1.315 RESID 73 (E): N 116.790 116.790 120.567 -3.777 RESID 73 (E): HA 4.242 4.242 4.090 0.152 RESID 73 (E): C 180.200 180.200 179.013 1.187 RESID 73 (E): CA 59.226 59.226 58.923 0.303 RESID 73 (E): CB 30.069 30.069 29.434 0.635 RESID 73 (E): H 7.838 7.838 7.890 -0.052 RESID 74 (L): N 120.656 120.656 121.576 -0.920 RESID 74 (L): HA 4.313 4.313 4.090 0.223 RESID 74 (L): C 177.023 177.023 178.449 -1.426 RESID 74 (L): CA 58.179 58.179 57.653 0.526 RESID 74 (L): CB 42.292 42.292 41.665 0.627 RESID 74 (L): H 7.703 7.703 7.477 0.226 RESID 75 (L): N 121.434 121.434 119.702 1.732 RESID 75 (L): HA 3.894 3.894 3.960 -0.066 RESID 75 (L): C 178.169 178.169 177.927 0.242 RESID 75 (L): CA 58.562 58.562 58.326 0.236 RESID 75 (L): CB 42.408 42.408 41.619 0.789 RESID 75 (L): H 8.743 8.743 8.463 0.280 RESID 76 (D): N 117.849 117.849 119.270 -1.421 RESID 76 (D): HA 4.488 4.488 4.314 0.174 RESID 76 (D): C 180.127 180.127 178.438 1.689 RESID 76 (D): CA 57.487 57.487 57.589 -0.102 RESID 76 (D): CB 40.085 40.085 40.906 -0.821 RESID 76 (D): H 8.711 8.711 7.682 1.029 RESID 77 (L): N 123.252 123.252 120.662 2.590 RESID 77 (L): HA 4.303 4.303 3.942 0.361 RESID 77 (L): C 180.621 180.621 179.135 1.486 RESID 77 (L): CA 58.439 58.439 57.996 0.443 RESID 77 (L): CB 42.905 42.905 41.751 1.154 RESID 77 (L): H 8.009 8.009 7.731 0.278 RESID 78 (I): N 120.216 120.216 120.230 -0.014 RESID 78 (I): HA 3.750 3.750 3.559 0.191 RESID 78 (I): C 177.713 177.713 178.367 -0.654 RESID 78 (I): CA 64.757 64.757 64.159 0.598 RESID 78 (I): CB 37.402 37.402 36.359 1.043 RESID 78 (I): H 8.294 8.294 8.226 0.068 RESID 79 (N): N 118.191 118.191 118.182 0.009 RESID 79 (N): HA 4.912 4.912 4.329 0.583 RESID 79 (N): C 179.524 179.524 178.231 1.293 RESID 79 (N): CA 55.473 55.473 56.121 -0.648 RESID 79 (N): CB 37.331 37.331 37.937 -0.606 RESID 79 (N): H 8.887 8.887 8.237 0.650 RESID 80 (G): N 110.387 110.387 108.176 2.211 RESID 80 (G): C 175.783 175.783 175.557 0.226 RESID 80 (G): CA 47.166 47.166 46.924 0.242 RESID 80 (G): H 8.436 8.436 8.399 0.037 RESID 81 (A): N 124.420 124.420 123.862 0.558 RESID 81 (A): HA 4.460 4.460 4.282 0.178 RESID 81 (A): C 179.892 179.892 179.019 0.873 RESID 81 (A): CA 54.389 54.389 54.347 0.042 RESID 81 (A): CB 18.824 18.824 18.423 0.401 RESID 81 (A): H 7.606 7.606 8.336 -0.730 RESID 82 (L): N 120.239 120.239 119.443 0.796 RESID 82 (L): HA 4.214 4.214 4.256 -0.042 RESID 82 (L): C 178.884 178.884 178.422 0.462 RESID 82 (L): CA 57.098 57.098 56.743 0.355 RESID 82 (L): CB 42.739 42.739 41.841 0.898 RESID 82 (L): H 8.285 8.285 7.841 0.444 RESID 83 (A): N 121.614 121.614 122.216 -0.602 RESID 83 (A): HA 4.299 4.299 4.112 0.187 RESID 83 (A): C 178.788 178.788 179.191 -0.403 RESID 83 (A): CA 54.049 54.049 54.377 -0.328 RESID 83 (A): CB 18.944 18.944 18.813 0.131 RESID 83 (A): H 7.973 7.973 7.815 0.158 RESID 84 (E): N 117.412 117.412 116.311 1.101 RESID 84 (E): HA 4.385 4.385 4.296 0.089 RESID 84 (E): C 176.406 176.406 176.318 0.088 RESID 84 (E): CA 56.872 56.872 56.301 0.571 RESID 84 (E): CB 29.773 29.773 30.131 -0.358 RESID 84 (E): H 7.753 7.753 7.777 -0.024 RESID 85 (A): N 124.256 124.256 121.213 3.043 RESID 85 (A): HA 4.471 4.471 4.049 0.422 RESID 85 (A): C 176.625 176.625 177.108 -0.483 RESID 85 (A): CA 52.679 52.679 52.596 0.083 RESID 85 (A): CB 19.702 19.702 16.903 2.799 RESID 85 (A): H 7.832 7.832 7.485 0.347 N HA C CA CB H RESID 3 (T): 0.915 0.122 -0.212 -0.098 2.093 0.372 RESID 4 (L): -2.471 0.097 1.050 0.756 0.033 0.014 RESID 5 (L): -4.655 0.214 1.324 -0.429 0.643 0.759 RESID 6 (T): 3.659 0.183 0.517 0.482 1.520 1.104 RESID 7 (T): -0.646 -0.123 -0.125 0.612 0.016 0.426 RESID 8 (D): 0.535 0.248 0.155 -0.843 1.024 -0.455 RESID 9 (D): 0.819 -0.012 1.144 1.006 0.286 0.067 RESID 10 (L): -0.157 0.099 -0.705 0.158 0.121 0.388 RESID 11 (R): 0.750 -0.068 -0.592 0.734 0.852 0.155 RESID 12 (R): -2.740 0.026 -0.289 0.378 0.518 0.466 RESID 13 (A): -1.705 0.191 0.268 0.155 0.161 -0.367 RESID 14 (L): -0.265 0.256 0.607 -0.027 -0.120 0.190 RESID 15 (V): 2.452 0.089 0.485 0.143 0.715 1.072 RESID 16 (E): 1.470 0.089 0.655 0.153 0.817 0.364 RESID 17 (S): -0.084 -0.145 0.552 0.970 0.706 0.154 RESID 18 (A): -1.025 -0.010 1.550 1.590 0.795 0.409 RESID 19 (G): -2.194 ----- -0.329 -0.387 ----- -0.531 RESID 20 (E): 0.461 0.183 1.001 0.223 0.780 0.156 RESID 21 (T): -3.136 0.048 1.400 -0.307 1.469 0.541 RESID 22 (D): -2.222 -0.057 1.018 1.484 0.252 0.320 RESID 23 (G): -3.482 ----- 0.637 0.135 ----- 0.126 RESID 24 (T): 0.412 -0.047 -0.474 2.122 1.518 0.422 RESID 25 (D): -0.661 0.354 0.956 0.011 -0.298 0.108 RESID 26 (L): 1.751 -0.091 1.363 -0.027 -1.323 0.300 RESID 27 (S): -0.856 -0.272 0.220 1.361 0.665 0.557 RESID 28 (G): -3.954 ----- 0.985 0.644 ----- -0.012 RESID 29 (D): -0.115 0.075 0.882 0.671 -1.428 0.192 RESID 30 (F): 1.404 -0.013 0.685 0.887 1.460 -0.145 RESID 31 (L): -3.287 -0.446 -0.539 1.340 1.129 -0.088 RESID 32 (D): -1.213 0.567 1.001 1.043 0.427 -0.168 RESID 33 (L): -0.428 0.081 -1.039 -0.041 0.367 0.102 RESID 34 (R): -8.754 0.408 2.566 -1.006 -0.133 0.299 RESID 35 (F): 0.291 0.302 0.940 0.151 -0.654 -0.011 RESID 36 (E): 0.548 0.241 1.119 0.845 0.321 0.681 RESID 37 (D): -1.567 0.245 0.266 0.343 -0.216 -0.134 RESID 38 (I): -0.719 0.158 -0.324 1.303 1.145 0.212 RESID 39 (G): -0.925 ----- -0.017 0.899 ----- -0.062 RESID 40 (Y): 0.756 -0.028 -0.528 0.230 1.853 -0.257 RESID 41 (D): -0.341 0.033 -1.220 -2.042 -0.316 -0.234 RESID 42 (S): -2.553 0.121 -0.456 -1.092 3.641 ----- RESID 43 (L): 3.341 0.278 0.039 1.391 -0.111 -0.634 RESID 44 (A): 2.165 0.225 2.366 0.491 -0.176 1.026 RESID 45 (L): 0.118 -0.263 0.619 1.374 0.371 0.404 RESID 46 (M): 3.509 0.101 2.929 0.560 0.897 -0.588 RESID 47 (E): 0.414 0.165 0.564 -0.047 -0.342 0.895 RESID 48 (T): 1.243 -0.065 -0.352 0.925 -0.474 0.274 RESID 49 (A): 0.868 -0.117 -0.695 1.072 -0.530 0.352 RESID 50 (A): -1.541 -0.211 1.884 0.934 -0.310 0.133 RESID 51 (R): 0.415 0.168 1.036 0.478 0.527 -0.054 RESID 52 (L): 1.100 0.197 0.145 0.169 1.207 0.340 RESID 53 (E): -0.505 0.072 -0.098 0.141 -0.279 0.267 RESID 54 (S): -0.997 -0.002 1.245 -0.261 0.095 0.056 RESID 55 (R): 0.405 -0.010 0.254 0.276 0.114 0.195 RESID 56 (Y): -1.948 0.079 0.166 -0.024 -0.249 -0.124 RESID 57 (G): 1.568 ----- 1.534 2.542 ----- -0.063 RESID 58 (V): -0.564 0.006 0.051 0.270 -0.268 -0.002 RESID 59 (S): 1.934 -0.167 0.253 -0.887 -0.326 0.301 RESID 60 (I): -0.797 0.218 ----- -0.473 1.105 -0.878 RESID 61 (P): ----- -0.061 0.292 1.220 0.125 ----- RESID 62 (D): 2.375 0.233 -0.066 -0.544 0.375 0.154 RESID 63 (D): -0.674 0.109 -0.051 -1.254 -0.405 0.088 RESID 64 (V): -0.528 -0.127 0.608 1.019 0.392 0.038 RESID 65 (A): -0.303 -0.053 -1.462 0.012 0.092 0.556 RESID 66 (G): -5.317 ----- -0.569 0.711 ----- 0.011 RESID 67 (R): -1.765 0.341 0.326 -0.191 1.606 -0.623 RESID 68 (V): 0.889 0.295 0.435 0.819 -0.060 0.015 RESID 69 (D): 1.190 0.186 1.277 0.801 0.365 -0.326 RESID 70 (T): -2.174 0.157 ----- -0.769 1.170 -1.127 RESID 71 (P): ----- -0.087 -0.366 0.082 1.081 ----- RESID 72 (R): 1.244 -0.314 -0.956 0.963 1.292 1.315 RESID 73 (E): -3.777 0.152 1.187 0.303 0.635 -0.052 RESID 74 (L): -0.920 0.223 -1.426 0.526 0.627 0.226 RESID 75 (L): 1.732 -0.066 0.242 0.236 0.789 0.280 RESID 76 (D): -1.421 0.174 1.689 -0.102 -0.821 1.029 RESID 77 (L): 2.590 0.361 1.486 0.443 1.154 0.278 RESID 78 (I): -0.014 0.191 -0.654 0.598 1.043 0.068 RESID 79 (N): 0.009 0.583 1.293 -0.648 -0.606 0.650 RESID 80 (G): 2.211 ----- 0.226 0.242 ----- 0.037 RESID 81 (A): 0.558 0.178 0.873 0.042 0.401 -0.730 RESID 82 (L): 0.796 -0.042 0.462 0.355 0.898 0.444 RESID 83 (A): -0.602 0.187 -0.403 -0.328 0.131 0.158 RESID 84 (E): 1.101 0.089 0.088 0.571 -0.358 -0.024 RESID 85 (A): 3.043 0.422 -0.483 0.083 2.799 0.347 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 81 Average Difference: 0.283 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 91 Average Difference: -0.114 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 82 Average Difference: -0.367 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.816 ppm Count: 84 Average Difference: -0.348 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 77 Average Difference: -0.440 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 80 Average Difference: -0.153 +/- 0.438 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.597 -0.318 RESID 2 (A): C 173.785 173.785 177.493 -3.708 RESID 2 (A): CA 52.136 52.136 51.785 0.351 RESID 2 (A): CB 20.083 20.083 18.800 1.283 RESID 3 (T): N 117.799 117.799 119.909 -2.110 RESID 3 (T): HA 4.398 4.398 4.434 -0.036 RESID 3 (T): C 172.979 172.979 173.886 -0.907 RESID 3 (T): CA 62.907 62.907 61.813 1.094 RESID 3 (T): CB 70.082 70.082 67.735 2.347 RESID 3 (T): H 8.703 8.703 8.656 0.047 RESID 4 (L): N 124.656 124.656 123.212 1.444 RESID 4 (L): HA 4.373 4.373 4.440 -0.067 RESID 4 (L): C 177.215 177.215 175.680 1.535 RESID 4 (L): CA 54.852 54.852 53.979 0.873 RESID 4 (L): CB 42.864 42.864 43.691 -0.827 RESID 4 (L): H 8.155 8.155 7.598 0.557 RESID 5 (L): N 124.772 124.772 128.180 -3.408 RESID 5 (L): HA 4.530 4.530 4.407 0.123 RESID 5 (L): C 177.915 177.915 176.563 1.352 RESID 5 (L): CA 55.564 55.564 55.009 0.555 RESID 5 (L): CB 42.806 42.806 42.187 0.619 RESID 5 (L): H 9.421 9.421 8.617 0.804 RESID 6 (T): N 115.077 115.077 116.866 -1.789 RESID 6 (T): HA 4.745 4.745 4.600 0.145 RESID 6 (T): C 175.958 175.958 175.552 0.406 RESID 6 (T): CA 60.159 60.159 60.672 -0.513 RESID 6 (T): CB 72.442 72.442 70.484 1.958 RESID 6 (T): H 9.006 9.006 8.154 0.852 RESID 7 (T): N 115.895 115.895 115.816 0.079 RESID 7 (T): HA 3.867 3.867 4.116 -0.249 RESID 7 (T): C 176.622 176.622 176.570 0.052 RESID 7 (T): CA 67.331 67.331 67.026 0.305 RESID 7 (T): CB 68.496 68.496 68.280 0.216 RESID 7 (T): H 8.864 8.864 8.609 0.255 RESID 8 (D): N 120.253 120.253 120.260 -0.007 RESID 8 (D): HA 4.629 4.629 4.432 0.197 RESID 8 (D): C 178.593 178.593 178.439 0.154 RESID 8 (D): CA 57.740 57.740 58.590 -0.850 RESID 8 (D): CB 41.273 41.273 40.312 0.961 RESID 8 (D): H 8.289 8.289 8.666 -0.377 RESID 9 (D): N 120.653 120.653 120.292 0.361 RESID 9 (D): HA 4.560 4.560 4.542 0.018 RESID 9 (D): C 179.465 179.465 178.427 1.038 RESID 9 (D): CA 57.608 57.608 56.755 0.853 RESID 9 (D): CB 41.559 41.559 41.387 0.172 RESID 9 (D): H 7.916 7.916 7.547 0.369 RESID 10 (L): N 121.585 121.585 121.471 0.114 RESID 10 (L): HA 4.216 4.216 4.049 0.167 RESID 10 (L): C 177.517 177.517 178.137 -0.620 RESID 10 (L): CA 58.031 58.031 58.026 0.005 RESID 10 (L): CB 42.146 42.146 42.015 0.131 RESID 10 (L): H 8.086 8.086 8.273 -0.187 RESID 11 (R): N 120.099 120.099 118.311 1.788 RESID 11 (R): HA 3.514 3.514 3.505 0.009 RESID 11 (R): C 177.769 177.769 178.084 -0.315 RESID 11 (R): CA 60.715 60.715 60.175 0.540 RESID 11 (R): CB 30.775 30.775 29.965 0.810 RESID 11 (R): H 8.852 8.852 8.219 0.633 RESID 12 (R): N 115.840 115.840 118.504 -2.664 RESID 12 (R): HA 4.032 4.032 3.980 0.052 RESID 12 (R): C 178.492 178.492 178.450 0.042 RESID 12 (R): CA 59.592 59.592 59.144 0.448 RESID 12 (R): CB 30.583 30.583 29.854 0.729 RESID 12 (R): H 7.996 7.996 7.435 0.561 RESID 13 (A): N 120.184 120.184 122.376 -2.192 RESID 13 (A): HA 4.401 4.401 4.214 0.187 RESID 13 (A): C 180.114 180.114 179.895 0.219 RESID 13 (A): CA 54.938 54.938 54.711 0.227 RESID 13 (A): CB 18.756 18.756 18.683 0.073 RESID 13 (A): H 7.705 7.705 7.544 0.161 RESID 14 (L): N 119.427 119.427 120.240 -0.813 RESID 14 (L): HA 4.424 4.424 4.155 0.269 RESID 14 (L): C 179.766 179.766 178.925 0.841 RESID 14 (L): CA 57.568 57.568 58.234 -0.666 RESID 14 (L): CB 42.039 42.039 42.047 -0.008 RESID 14 (L): H 8.424 8.424 8.480 -0.056 RESID 15 (V): N 121.004 121.004 119.169 1.835 RESID 15 (V): HA 3.920 3.920 3.626 0.294 RESID 15 (V): C 179.014 179.014 178.525 0.489 RESID 15 (V): CA 66.259 66.259 67.145 -0.886 RESID 15 (V): CB 32.137 32.137 31.694 0.443 RESID 15 (V): H 8.519 8.519 7.772 0.747 RESID 16 (E): N 119.984 119.984 118.192 1.792 RESID 16 (E): HA 4.206 4.206 4.003 0.203 RESID 16 (E): C 178.547 178.547 178.846 -0.299 RESID 16 (E): CA 59.042 59.042 59.005 0.037 RESID 16 (E): CB 29.692 29.692 29.513 0.179 RESID 16 (E): H 8.218 8.218 8.188 0.030 RESID 17 (S): N 113.928 113.928 114.500 -0.572 RESID 17 (S): HA 4.577 4.577 4.306 0.271 RESID 17 (S): C 174.273 174.273 174.638 -0.365 RESID 17 (S): CA 59.940 59.940 60.308 -0.368 RESID 17 (S): CB 64.378 64.378 63.235 1.143 RESID 17 (S): H 7.798 7.798 7.984 -0.186 RESID 18 (A): N 123.357 123.357 122.585 0.772 RESID 18 (A): HA 4.347 4.347 4.027 0.320 RESID 18 (A): C 178.292 178.292 178.173 0.119 RESID 18 (A): CA 52.991 52.991 52.843 0.149 RESID 18 (A): CB 19.965 19.965 19.140 0.825 RESID 18 (A): H 7.813 7.813 7.448 0.365 RESID 19 (G): N 107.711 107.711 108.179 -0.468 RESID 19 (G): C 174.440 174.440 174.302 0.138 RESID 19 (G): CA 45.650 45.650 45.109 0.541 RESID 19 (G): H 8.256 8.256 7.859 0.397 RESID 20 (E): N 120.763 120.763 121.927 -1.164 RESID 20 (E): HA 4.477 4.477 4.516 -0.039 RESID 20 (E): C 176.905 176.905 176.942 -0.037 RESID 20 (E): CA 56.896 56.896 55.685 1.211 RESID 20 (E): CB 30.160 30.160 29.656 0.504 RESID 20 (E): H 8.508 8.508 8.655 -0.147 RESID 21 (T): N 114.316 114.316 117.527 -3.211 RESID 21 (T): HA 4.529 4.529 4.130 0.399 RESID 21 (T): C 174.564 174.564 173.678 0.886 RESID 21 (T): CA 61.942 61.942 62.035 -0.093 RESID 21 (T): CB 70.323 70.323 67.887 2.436 RESID 21 (T): H 8.258 8.258 7.750 0.508 RESID 22 (D): N 122.479 122.479 122.295 0.184 RESID 22 (D): HA 4.728 4.728 4.401 0.327 RESID 22 (D): C 176.913 176.913 175.803 1.110 RESID 22 (D): CA 54.806 54.806 54.912 -0.106 RESID 22 (D): CB 41.144 41.144 41.685 -0.541 RESID 22 (D): H 8.506 8.506 8.024 0.482 RESID 23 (G): N 109.608 109.608 110.797 -1.189 RESID 23 (G): C 174.806 174.806 174.472 0.334 RESID 23 (G): CA 45.969 45.969 45.231 0.738 RESID 23 (G): H 8.503 8.503 8.481 0.022 RESID 24 (T): N 116.205 116.205 118.726 -2.521 RESID 24 (T): HA 4.333 4.333 4.434 -0.101 RESID 24 (T): C 174.247 174.247 174.120 0.127 RESID 24 (T): CA 63.240 63.240 61.287 1.953 RESID 24 (T): CB 70.056 70.056 70.394 -0.338 RESID 24 (T): H 8.152 8.152 7.803 0.349 RESID 25 (D): N 124.096 124.096 128.385 -4.289 RESID 25 (D): HA 4.718 4.718 4.554 0.164 RESID 25 (D): C 176.223 176.223 175.906 0.317 RESID 25 (D): CA 54.536 54.536 54.580 -0.044 RESID 25 (D): CB 41.163 41.163 41.211 -0.048 RESID 25 (D): H 8.620 8.620 8.626 -0.006 RESID 26 (L): N 123.934 123.934 125.733 -1.799 RESID 26 (L): HA 4.365 4.365 4.590 -0.225 RESID 26 (L): C 176.356 176.356 176.475 -0.119 RESID 26 (L): CA 54.374 54.374 53.756 0.618 RESID 26 (L): CB 41.235 41.235 41.867 -0.632 RESID 26 (L): H 8.482 8.482 8.373 0.109 RESID 27 (S): N 115.330 115.330 114.531 0.799 RESID 27 (S): HA 4.300 4.300 4.470 -0.170 RESID 27 (S): C 175.077 175.077 175.014 0.063 RESID 27 (S): CA 59.917 59.917 58.495 1.422 RESID 27 (S): CB 64.229 64.229 63.802 0.427 RESID 27 (S): H 8.214 8.214 7.992 0.222 RESID 28 (G): N 111.630 111.630 109.727 1.903 RESID 28 (G): C 174.303 174.303 173.008 1.295 RESID 28 (G): CA 45.500 45.500 45.343 0.157 RESID 28 (G): H 8.592 8.592 7.492 1.100 RESID 29 (D): N 123.552 123.552 122.501 1.051 RESID 29 (D): HA 4.851 4.851 4.253 0.598 RESID 29 (D): C 176.494 176.494 176.958 -0.464 RESID 29 (D): CA 54.312 54.312 55.655 -1.343 RESID 29 (D): CB 39.771 39.771 39.913 -0.142 RESID 29 (D): H 8.690 8.690 8.937 -0.247 RESID 30 (F): N 122.578 122.578 114.975 7.603 RESID 30 (F): HA 4.764 4.764 4.445 0.319 RESID 30 (F): C 175.529 175.529 176.686 -1.157 RESID 30 (F): CA 57.493 57.493 57.955 -0.462 RESID 30 (F): CB 40.639 40.639 38.625 2.014 RESID 30 (F): H 8.076 8.076 8.414 -0.338 RESID 31 (L): N 119.188 119.188 121.507 -2.319 RESID 31 (L): HA 3.302 3.302 3.408 -0.106 RESID 31 (L): C 176.503 176.503 176.121 0.382 RESID 31 (L): CA 57.940 57.940 57.044 0.896 RESID 31 (L): CB 42.218 42.218 41.591 0.627 RESID 31 (L): H 7.535 7.535 7.442 0.093 RESID 32 (D): N 112.101 112.101 115.450 -3.349 RESID 32 (D): HA 5.047 5.047 4.639 0.408 RESID 32 (D): C 176.064 176.064 174.831 1.233 RESID 32 (D): CA 53.755 53.755 53.712 0.043 RESID 32 (D): CB 41.824 41.824 41.675 0.149 RESID 32 (D): H 8.087 8.087 7.789 0.298 RESID 33 (L): N 122.380 122.380 122.374 0.006 RESID 33 (L): HA 4.309 4.309 4.361 -0.052 RESID 33 (L): C 174.879 174.879 175.669 -0.790 RESID 33 (L): CA 54.566 54.566 54.222 0.344 RESID 33 (L): CB 42.528 42.528 43.115 -0.587 RESID 33 (L): H 7.222 7.222 7.380 -0.158 RESID 34 (R): N 116.439 116.439 123.883 -7.444 RESID 34 (R): HA 4.725 4.725 4.347 0.378 RESID 34 (R): C 179.778 179.778 177.601 2.177 RESID 34 (R): CA 55.536 55.536 55.758 -0.222 RESID 34 (R): CB 30.173 30.173 30.713 -0.540 RESID 34 (R): H 8.487 8.487 8.348 0.139 RESID 35 (F): N 123.548 123.548 121.660 1.888 RESID 35 (F): HA 4.385 4.385 4.090 0.295 RESID 35 (F): C 178.776 178.776 177.688 1.088 RESID 35 (F): CA 63.121 63.121 61.725 1.396 RESID 35 (F): CB 37.967 37.967 38.181 -0.214 RESID 35 (F): H 8.455 8.455 8.875 -0.420 RESID 36 (E): N 117.380 117.380 118.875 -1.495 RESID 36 (E): HA 4.358 4.358 4.115 0.243 RESID 36 (E): C 178.612 178.612 178.439 0.173 RESID 36 (E): CA 59.145 59.145 59.437 -0.291 RESID 36 (E): CB 29.301 29.301 28.774 0.527 RESID 36 (E): H 9.560 9.560 8.683 0.877 RESID 37 (D): N 118.596 118.596 119.073 -0.477 RESID 37 (D): HA 4.810 4.810 4.459 0.351 RESID 37 (D): C 177.993 177.993 178.262 -0.269 RESID 37 (D): CA 56.474 56.474 56.632 -0.158 RESID 37 (D): CB 41.411 41.411 40.876 0.535 RESID 37 (D): H 7.546 7.546 7.493 0.053 RESID 38 (I): N 113.080 113.080 111.621 1.459 RESID 38 (I): HA 4.663 4.663 4.280 0.383 RESID 38 (I): C 176.140 176.140 176.463 -0.323 RESID 38 (I): CA 62.038 62.038 61.166 0.872 RESID 38 (I): CB 38.755 38.755 37.379 1.376 RESID 38 (I): H 7.725 7.725 7.787 -0.062 RESID 39 (G): N 107.376 107.376 109.034 -1.658 RESID 39 (G): C 174.497 174.497 174.694 -0.197 RESID 39 (G): CA 46.580 46.580 46.025 0.555 RESID 39 (G): H 7.736 7.736 7.508 0.228 RESID 40 (Y): N 121.883 121.883 120.583 1.300 RESID 40 (Y): HA 4.583 4.583 4.420 0.163 RESID 40 (Y): C 174.479 174.479 176.154 -1.675 RESID 40 (Y): CA 58.153 58.153 58.004 0.149 RESID 40 (Y): CB 40.535 40.535 38.349 2.186 RESID 40 (Y): H 8.059 8.059 8.614 -0.555 RESID 41 (D): N 124.021 124.021 123.923 0.098 RESID 41 (D): HA 4.739 4.739 4.657 0.082 RESID 41 (D): C 175.831 175.831 177.406 -1.575 RESID 41 (D): CA 52.669 52.669 54.059 -1.390 RESID 41 (D): CB 42.015 42.015 43.258 -1.243 RESID 41 (D): H 7.992 7.992 8.362 -0.370 RESID 42 (S): N 114.198 114.198 117.020 -2.822 RESID 42 (S): HA 4.272 4.272 4.325 -0.053 RESID 42 (S): C 176.102 176.102 176.916 -0.814 RESID 42 (S): CA 60.657 60.657 60.804 -0.147 RESID 42 (S): CB 66.110 66.110 63.183 2.927 RESID 43 (L): N 124.254 124.254 122.680 1.574 RESID 43 (L): HA 4.269 4.269 4.114 0.155 RESID 43 (L): C 179.140 179.140 178.438 0.702 RESID 43 (L): CA 58.567 58.567 57.678 0.889 RESID 43 (L): CB 41.178 41.178 41.500 -0.322 RESID 43 (L): H 7.792 7.792 8.850 -1.058 RESID 44 (A): N 123.473 123.473 121.894 1.579 RESID 44 (A): HA 4.318 4.318 3.986 0.332 RESID 44 (A): C 181.903 181.903 179.860 2.043 RESID 44 (A): CA 55.068 55.068 54.834 0.234 RESID 44 (A): CB 18.556 18.556 18.232 0.324 RESID 44 (A): H 8.140 8.140 7.770 0.370 RESID 45 (L): N 121.524 121.524 120.136 1.388 RESID 45 (L): HA 3.898 3.898 4.011 -0.113 RESID 45 (L): C 179.040 179.040 178.530 0.510 RESID 45 (L): CA 58.475 58.475 57.882 0.593 RESID 45 (L): CB 41.780 41.780 41.014 0.766 RESID 45 (L): H 8.442 8.442 7.724 0.718 RESID 46 (M): N 119.769 119.769 118.126 1.643 RESID 46 (M): HA 4.265 4.265 3.937 0.328 RESID 46 (M): C 180.609 180.609 178.759 1.850 RESID 46 (M): CA 58.853 58.853 59.934 -1.081 RESID 46 (M): CB 32.119 32.119 32.079 0.040 RESID 46 (M): H 8.234 8.234 7.595 0.639 RESID 47 (E): N 121.097 121.097 118.525 2.572 RESID 47 (E): HA 4.228 4.228 3.907 0.321 RESID 47 (E): C 179.333 179.333 179.153 0.180 RESID 47 (E): CA 59.644 59.644 59.706 -0.062 RESID 47 (E): CB 28.977 28.977 29.414 -0.437 RESID 47 (E): H 8.517 8.517 8.755 -0.238 RESID 48 (T): N 118.834 118.834 116.606 2.228 RESID 48 (T): HA 3.961 3.961 4.089 -0.128 RESID 48 (T): C 176.348 176.348 176.290 0.058 RESID 48 (T): CA 67.842 67.842 66.612 1.230 RESID 48 (T): CB 68.056 68.056 68.718 -0.662 RESID 48 (T): H 8.325 8.325 7.964 0.361 RESID 49 (A): N 123.924 123.924 123.053 0.871 RESID 49 (A): HA 3.926 3.926 4.031 -0.105 RESID 49 (A): C 178.608 178.608 179.405 -0.797 RESID 49 (A): CA 56.247 56.247 55.042 1.204 RESID 49 (A): CB 17.569 17.569 18.100 -0.531 RESID 49 (A): H 8.747 8.747 8.070 0.677 RESID 50 (A): N 119.691 119.691 120.736 -1.045 RESID 50 (A): HA 4.269 4.269 4.370 -0.102 RESID 50 (A): C 181.310 181.310 179.265 2.045 RESID 50 (A): CA 55.422 55.422 54.631 0.791 RESID 50 (A): CB 18.171 18.171 18.450 -0.279 RESID 50 (A): H 8.245 8.245 8.718 -0.473 RESID 51 (R): N 119.913 119.913 118.790 1.123 RESID 51 (R): HA 4.247 4.247 4.160 0.087 RESID 51 (R): C 179.808 179.808 178.652 1.156 RESID 51 (R): CA 59.673 59.673 58.604 1.069 RESID 51 (R): CB 30.539 30.539 29.868 0.671 RESID 51 (R): H 8.129 8.129 7.611 0.518 RESID 52 (L): N 120.624 120.624 119.417 1.207 RESID 52 (L): HA 4.319 4.319 4.152 0.167 RESID 52 (L): C 179.192 179.192 178.881 0.311 RESID 52 (L): CA 58.253 58.253 57.866 0.387 RESID 52 (L): CB 42.812 42.812 41.560 1.252 RESID 52 (L): H 8.423 8.423 7.527 0.896 RESID 53 (E): N 119.779 119.779 120.191 -0.412 RESID 53 (E): HA 4.108 4.108 4.085 0.023 RESID 53 (E): C 179.388 179.388 179.654 -0.266 RESID 53 (E): CA 60.211 60.211 59.755 0.455 RESID 53 (E): CB 29.143 29.143 29.282 -0.139 RESID 53 (E): H 8.974 8.974 8.743 0.231 RESID 54 (S): N 113.169 113.169 115.195 -2.026 RESID 54 (S): HA 4.384 4.384 4.275 0.109 RESID 54 (S): C 176.953 176.953 175.740 1.213 RESID 54 (S): CA 61.279 61.279 61.355 -0.076 RESID 54 (S): CB 63.402 63.402 62.909 0.493 RESID 54 (S): H 8.037 8.037 8.049 -0.012 RESID 55 (R): N 120.851 120.851 121.157 -0.306 RESID 55 (R): HA 4.100 4.100 4.208 -0.108 RESID 55 (R): C 177.905 177.905 178.624 -0.719 RESID 55 (R): CA 58.949 58.949 58.154 0.795 RESID 55 (R): CB 30.896 30.896 30.845 0.051 RESID 55 (R): H 8.099 8.099 7.450 0.649 RESID 56 (Y): N 113.669 113.669 116.236 -2.567 RESID 56 (Y): HA 4.687 4.687 4.418 0.269 RESID 56 (Y): C 176.069 176.069 176.630 -0.561 RESID 56 (Y): CA 59.055 59.055 59.106 -0.051 RESID 56 (Y): CB 39.465 39.465 39.334 0.131 RESID 56 (Y): H 8.158 8.158 8.451 -0.293 RESID 57 (G): N 109.856 109.856 107.645 2.211 RESID 57 (G): C 174.642 174.642 174.199 0.443 RESID 57 (G): CA 47.476 47.476 45.064 2.412 RESID 57 (G): H 7.982 7.982 7.927 0.055 RESID 58 (V): N 112.572 112.572 113.131 -0.559 RESID 58 (V): HA 4.676 4.676 4.470 0.206 RESID 58 (V): C 174.069 174.069 174.194 -0.125 RESID 58 (V): CA 59.313 59.313 59.620 -0.307 RESID 58 (V): CB 34.744 34.744 33.990 0.754 RESID 58 (V): H 7.497 7.497 7.121 0.376 RESID 59 (S): N 117.179 117.179 114.571 2.608 RESID 59 (S): HA 4.846 4.846 4.951 -0.105 RESID 59 (S): C 173.699 173.699 173.188 0.511 RESID 59 (S): CA 57.401 57.401 58.043 -0.642 RESID 59 (S): CB 64.502 64.502 64.845 -0.343 RESID 59 (S): H 8.489 8.489 8.138 0.351 RESID 60 (I): N 125.858 125.858 126.587 -0.729 RESID 60 (I): HA 4.651 4.651 4.551 0.100 RESID 60 (I): CA 57.694 57.694 58.360 -0.666 RESID 60 (I): CB 40.500 40.500 39.102 1.398 RESID 60 (I): H 8.222 8.222 9.633 -1.411 RESID 61 (P): HA 4.530 4.530 4.472 0.058 RESID 61 (P): C 177.512 177.512 177.419 0.093 RESID 61 (P): CA 63.561 63.561 62.383 1.178 RESID 61 (P): CB 32.770 32.770 32.422 0.347 RESID 62 (D): N 123.459 123.459 122.500 0.959 RESID 62 (D): HA 4.449 4.449 4.185 0.264 RESID 62 (D): C 177.284 177.284 177.994 -0.710 RESID 62 (D): CA 57.112 57.112 57.590 -0.478 RESID 62 (D): CB 40.740 40.740 40.605 0.135 RESID 62 (D): H 8.831 8.831 8.727 0.104 RESID 63 (D): N 116.794 116.794 119.060 -2.266 RESID 63 (D): HA 4.529 4.529 4.400 0.129 RESID 63 (D): C 177.294 177.294 177.634 -0.340 RESID 63 (D): CA 54.956 54.956 56.605 -1.649 RESID 63 (D): CB 39.687 39.687 40.782 -1.095 RESID 63 (D): H 8.617 8.617 8.433 0.184 RESID 64 (V): N 119.209 119.209 118.755 0.454 RESID 64 (V): HA 3.812 3.812 3.949 -0.137 RESID 64 (V): C 177.556 177.556 177.708 -0.152 RESID 64 (V): CA 65.179 65.179 64.730 0.449 RESID 64 (V): CB 32.413 32.413 31.965 0.448 RESID 64 (V): H 7.407 7.407 7.603 -0.196 RESID 65 (A): N 122.418 122.418 124.009 -1.591 RESID 65 (A): HA 3.987 3.987 4.066 -0.079 RESID 65 (A): C 177.994 177.994 178.870 -0.876 RESID 65 (A): CA 54.842 54.842 54.687 0.155 RESID 65 (A): CB 18.522 18.522 18.217 0.305 RESID 65 (A): H 8.246 8.246 7.716 0.530 RESID 66 (G): N 100.378 100.378 103.992 -3.614 RESID 66 (G): C 174.387 174.387 174.798 -0.411 RESID 66 (G): CA 46.015 46.015 45.279 0.736 RESID 66 (G): H 8.021 8.021 7.901 0.120 RESID 67 (R): N 116.838 116.838 119.287 -2.449 RESID 67 (R): HA 4.623 4.623 4.575 0.048 RESID 67 (R): C 176.509 176.509 175.877 0.632 RESID 67 (R): CA 55.883 55.883 55.722 0.161 RESID 67 (R): CB 31.911 31.911 31.315 0.596 RESID 67 (R): H 7.483 7.483 7.797 -0.314 RESID 68 (V): N 114.649 114.649 115.369 -0.720 RESID 68 (V): HA 4.468 4.468 4.285 0.183 RESID 68 (V): C 175.192 175.192 174.600 0.592 RESID 68 (V): CA 61.819 61.819 60.292 1.527 RESID 68 (V): CB 33.624 33.624 33.658 -0.034 RESID 68 (V): H 7.284 7.284 7.337 -0.053 RESID 69 (D): N 120.972 120.972 120.370 0.602 RESID 69 (D): HA 5.264 5.264 4.999 0.265 RESID 69 (D): C 176.970 176.970 175.443 1.527 RESID 69 (D): CA 55.811 55.811 55.261 0.550 RESID 69 (D): CB 44.441 44.441 43.759 0.682 RESID 69 (D): H 9.167 9.167 9.364 -0.197 RESID 70 (T): N 108.311 108.311 111.312 -3.001 RESID 70 (T): HA 4.939 4.939 4.611 0.328 RESID 70 (T): CA 57.823 57.823 58.440 -0.616 RESID 70 (T): CB 71.412 71.412 70.311 1.101 RESID 70 (T): H 7.477 7.477 8.770 -1.293 RESID 71 (P): HA 4.235 4.235 4.261 -0.026 RESID 71 (P): C 177.422 177.422 177.717 -0.295 RESID 71 (P): CA 66.002 66.002 65.582 0.420 RESID 71 (P): CB 32.686 32.686 31.576 1.109 RESID 72 (R): N 117.972 117.972 117.374 0.598 RESID 72 (R): HA 3.609 3.609 3.916 -0.307 RESID 72 (R): C 177.616 177.616 178.404 -0.788 RESID 72 (R): CA 60.243 60.243 59.440 0.803 RESID 72 (R): CB 30.524 30.524 29.177 1.347 RESID 72 (R): H 9.016 9.016 7.740 1.276 RESID 73 (E): N 116.790 116.790 120.385 -3.595 RESID 73 (E): HA 4.242 4.242 4.079 0.163 RESID 73 (E): C 180.200 180.200 179.015 1.185 RESID 73 (E): CA 59.226 59.226 58.882 0.344 RESID 73 (E): CB 30.069 30.069 29.369 0.700 RESID 73 (E): H 7.838 7.838 7.795 0.043 RESID 74 (L): N 120.656 120.656 121.556 -0.900 RESID 74 (L): HA 4.313 4.313 4.160 0.153 RESID 74 (L): C 177.023 177.023 178.778 -1.755 RESID 74 (L): CA 58.179 58.179 57.713 0.466 RESID 74 (L): CB 42.292 42.292 41.672 0.620 RESID 74 (L): H 7.703 7.703 7.351 0.352 RESID 75 (L): N 121.434 121.434 119.866 1.568 RESID 75 (L): HA 3.894 3.894 3.944 -0.050 RESID 75 (L): C 178.169 178.169 177.932 0.237 RESID 75 (L): CA 58.562 58.562 58.322 0.240 RESID 75 (L): CB 42.408 42.408 41.565 0.843 RESID 75 (L): H 8.743 8.743 8.513 0.230 RESID 76 (D): N 117.849 117.849 119.013 -1.164 RESID 76 (D): HA 4.488 4.488 4.310 0.178 RESID 76 (D): C 180.127 180.127 178.475 1.652 RESID 76 (D): CA 57.487 57.487 57.567 -0.080 RESID 76 (D): CB 40.085 40.085 40.944 -0.859 RESID 76 (D): H 8.711 8.711 7.870 0.841 RESID 77 (L): N 123.252 123.252 120.483 2.769 RESID 77 (L): HA 4.303 4.303 3.957 0.346 RESID 77 (L): C 180.621 180.621 179.128 1.493 RESID 77 (L): CA 58.439 58.439 57.867 0.572 RESID 77 (L): CB 42.905 42.905 41.806 1.099 RESID 77 (L): H 8.009 8.009 7.696 0.313 RESID 78 (I): N 120.216 120.216 120.048 0.168 RESID 78 (I): HA 3.750 3.750 3.552 0.198 RESID 78 (I): C 177.713 177.713 178.252 -0.539 RESID 78 (I): CA 64.757 64.757 64.438 0.319 RESID 78 (I): CB 37.402 37.402 36.480 0.922 RESID 78 (I): H 8.294 8.294 7.984 0.310 RESID 79 (N): N 118.191 118.191 117.728 0.463 RESID 79 (N): HA 4.912 4.912 4.405 0.507 RESID 79 (N): C 179.524 179.524 178.243 1.281 RESID 79 (N): CA 55.473 55.473 55.749 -0.276 RESID 79 (N): CB 37.331 37.331 37.865 -0.534 RESID 79 (N): H 8.887 8.887 8.296 0.591 RESID 80 (G): N 110.387 110.387 108.268 2.119 RESID 80 (G): C 175.783 175.783 175.253 0.530 RESID 80 (G): CA 47.166 47.166 46.760 0.406 RESID 80 (G): H 8.436 8.436 8.177 0.259 RESID 81 (A): N 124.420 124.420 124.632 -0.212 RESID 81 (A): HA 4.460 4.460 4.140 0.320 RESID 81 (A): C 179.892 179.892 179.102 0.790 RESID 81 (A): CA 54.389 54.389 54.221 0.168 RESID 81 (A): CB 18.824 18.824 18.741 0.083 RESID 81 (A): H 7.606 7.606 7.687 -0.081 RESID 82 (L): N 120.239 120.239 119.397 0.842 RESID 82 (L): HA 4.214 4.214 4.037 0.177 RESID 82 (L): C 178.884 178.884 178.163 0.721 RESID 82 (L): CA 57.098 57.098 57.262 -0.164 RESID 82 (L): CB 42.739 42.739 41.835 0.904 RESID 82 (L): H 8.285 8.285 8.350 -0.065 RESID 83 (A): N 121.614 121.614 120.525 1.089 RESID 83 (A): HA 4.299 4.299 4.104 0.195 RESID 83 (A): C 178.788 178.788 179.893 -1.105 RESID 83 (A): CA 54.049 54.049 54.940 -0.891 RESID 83 (A): CB 18.944 18.944 18.063 0.881 RESID 83 (A): H 7.973 7.973 7.589 0.384 RESID 84 (E): N 117.412 117.412 118.760 -1.348 RESID 84 (E): HA 4.385 4.385 4.238 0.147 RESID 84 (E): C 176.406 176.406 177.696 -1.290 RESID 84 (E): CA 56.872 56.872 58.181 -1.309 RESID 84 (E): CB 29.773 29.773 29.609 0.164 RESID 84 (E): H 7.753 7.753 7.975 -0.222 RESID 85 (A): N 124.256 124.256 119.635 4.621 RESID 85 (A): HA 4.471 4.471 4.385 0.087 RESID 85 (A): C 176.625 176.625 177.269 -0.644 RESID 85 (A): CA 52.679 52.679 52.014 0.665 RESID 85 (A): CB 19.702 19.702 19.131 0.571 RESID 85 (A): H 7.832 7.832 7.502 0.330 N HA C CA CB H RESID 3 (T): -2.110 -0.036 -0.907 1.094 2.347 0.047 RESID 4 (L): 1.444 -0.067 1.535 0.873 -0.827 0.557 RESID 5 (L): -3.408 0.123 1.352 0.555 0.619 0.804 RESID 6 (T): -1.789 0.145 0.406 -0.513 1.958 0.852 RESID 7 (T): 0.079 -0.249 0.052 0.305 0.216 0.255 RESID 8 (D): -0.007 0.197 0.154 -0.850 0.961 -0.377 RESID 9 (D): 0.361 0.018 1.038 0.853 0.172 0.369 RESID 10 (L): 0.114 0.167 -0.620 0.005 0.131 -0.187 RESID 11 (R): 1.788 0.009 -0.315 0.540 0.810 0.633 RESID 12 (R): -2.664 0.052 0.042 0.448 0.729 0.561 RESID 13 (A): -2.192 0.187 0.219 0.227 0.073 0.161 RESID 14 (L): -0.813 0.269 0.841 -0.666 -0.008 -0.056 RESID 15 (V): 1.835 0.294 0.489 -0.886 0.443 0.747 RESID 16 (E): 1.792 0.203 -0.299 0.037 0.179 0.030 RESID 17 (S): -0.572 0.271 -0.365 -0.368 1.143 -0.186 RESID 18 (A): 0.772 0.320 0.119 0.149 0.825 0.365 RESID 19 (G): -0.468 ----- 0.138 0.541 ----- 0.397 RESID 20 (E): -1.164 -0.039 -0.037 1.211 0.504 -0.147 RESID 21 (T): -3.211 0.399 0.886 -0.093 2.436 0.508 RESID 22 (D): 0.184 0.327 1.110 -0.106 -0.541 0.482 RESID 23 (G): -1.189 ----- 0.334 0.738 ----- 0.022 RESID 24 (T): -2.521 -0.101 0.127 1.953 -0.338 0.349 RESID 25 (D): -4.289 0.164 0.317 -0.044 -0.048 -0.006 RESID 26 (L): -1.799 -0.225 -0.119 0.618 -0.632 0.109 RESID 27 (S): 0.799 -0.170 0.063 1.422 0.427 0.222 RESID 28 (G): 1.903 ----- 1.295 0.157 ----- 1.100 RESID 29 (D): 1.051 0.598 -0.464 -1.343 -0.142 -0.247 RESID 30 (F): 7.603 0.319 -1.157 -0.462 2.014 -0.338 RESID 31 (L): -2.319 -0.106 0.382 0.896 0.627 0.093 RESID 32 (D): -3.349 0.408 1.233 0.043 0.149 0.298 RESID 33 (L): 0.006 -0.052 -0.790 0.344 -0.587 -0.158 RESID 34 (R): -7.444 0.378 2.177 -0.222 -0.540 0.139 RESID 35 (F): 1.888 0.295 1.088 1.396 -0.214 -0.420 RESID 36 (E): -1.495 0.243 0.173 -0.291 0.527 0.877 RESID 37 (D): -0.477 0.351 -0.269 -0.158 0.535 0.053 RESID 38 (I): 1.459 0.383 -0.323 0.872 1.376 -0.062 RESID 39 (G): -1.658 ----- -0.197 0.555 ----- 0.228 RESID 40 (Y): 1.300 0.163 -1.675 0.149 2.186 -0.555 RESID 41 (D): 0.098 0.082 -1.575 -1.390 -1.243 -0.370 RESID 42 (S): -2.822 -0.053 -0.814 -0.147 2.927 ----- RESID 43 (L): 1.574 0.155 0.702 0.889 -0.322 -1.058 RESID 44 (A): 1.579 0.332 2.043 0.234 0.324 0.370 RESID 45 (L): 1.388 -0.113 0.510 0.593 0.766 0.718 RESID 46 (M): 1.643 0.328 1.850 -1.081 0.040 0.639 RESID 47 (E): 2.572 0.321 0.180 -0.062 -0.437 -0.238 RESID 48 (T): 2.228 -0.128 0.058 1.230 -0.662 0.361 RESID 49 (A): 0.871 -0.105 -0.797 1.204 -0.531 0.677 RESID 50 (A): -1.045 -0.102 2.045 0.791 -0.279 -0.473 RESID 51 (R): 1.123 0.087 1.156 1.069 0.671 0.518 RESID 52 (L): 1.207 0.167 0.311 0.387 1.252 0.896 RESID 53 (E): -0.412 0.023 -0.266 0.455 -0.139 0.231 RESID 54 (S): -2.026 0.109 1.213 -0.076 0.493 -0.012 RESID 55 (R): -0.306 -0.108 -0.719 0.795 0.051 0.649 RESID 56 (Y): -2.567 0.269 -0.561 -0.051 0.131 -0.293 RESID 57 (G): 2.211 ----- 0.443 2.412 ----- 0.055 RESID 58 (V): -0.559 0.206 -0.125 -0.307 0.754 0.376 RESID 59 (S): 2.608 -0.105 0.511 -0.642 -0.343 0.351 RESID 60 (I): -0.729 0.100 ----- -0.666 1.398 -1.411 RESID 61 (P): ----- 0.058 0.093 1.178 0.347 ----- RESID 62 (D): 0.959 0.264 -0.710 -0.478 0.135 0.104 RESID 63 (D): -2.266 0.129 -0.340 -1.649 -1.095 0.184 RESID 64 (V): 0.454 -0.137 -0.152 0.449 0.448 -0.196 RESID 65 (A): -1.591 -0.079 -0.876 0.155 0.305 0.530 RESID 66 (G): -3.614 ----- -0.411 0.736 ----- 0.120 RESID 67 (R): -2.449 0.048 0.632 0.161 0.596 -0.314 RESID 68 (V): -0.720 0.183 0.592 1.527 -0.034 -0.053 RESID 69 (D): 0.602 0.265 1.527 0.550 0.682 -0.197 RESID 70 (T): -3.001 0.328 ----- -0.616 1.101 -1.293 RESID 71 (P): ----- -0.026 -0.295 0.420 1.109 ----- RESID 72 (R): 0.598 -0.307 -0.788 0.803 1.347 1.276 RESID 73 (E): -3.595 0.163 1.185 0.344 0.700 0.043 RESID 74 (L): -0.900 0.153 -1.755 0.466 0.620 0.352 RESID 75 (L): 1.568 -0.050 0.237 0.240 0.843 0.230 RESID 76 (D): -1.164 0.178 1.652 -0.080 -0.859 0.841 RESID 77 (L): 2.769 0.346 1.493 0.572 1.099 0.313 RESID 78 (I): 0.168 0.198 -0.539 0.319 0.922 0.310 RESID 79 (N): 0.463 0.507 1.281 -0.276 -0.534 0.591 RESID 80 (G): 2.119 ----- 0.530 0.406 ----- 0.259 RESID 81 (A): -0.212 0.320 0.790 0.168 0.083 -0.081 RESID 82 (L): 0.842 0.177 0.721 -0.164 0.904 -0.065 RESID 83 (A): 1.089 0.195 -1.105 -0.891 0.881 0.384 RESID 84 (E): -1.348 0.147 -1.290 -1.309 0.164 -0.222 RESID 85 (A): 4.621 0.087 -0.644 0.665 0.571 0.330 DATA CS_STAT_INFO N RMS: 2.178 ppm Count: 81 Average Difference: 0.204 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 91 Average Difference: -0.142 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 82 Average Difference: -0.150 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 84 Average Difference: -0.234 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 77 Average Difference: -0.441 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 80 Average Difference: -0.162 +/- 0.475 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.606 -0.327 RESID 2 (A): C 173.785 173.785 176.664 -2.879 RESID 2 (A): CA 52.136 52.136 52.492 -0.356 RESID 2 (A): CB 20.083 20.083 19.828 0.255 RESID 3 (T): N 117.799 117.799 115.578 2.221 RESID 3 (T): HA 4.398 4.398 4.581 -0.183 RESID 3 (T): C 172.979 172.979 172.831 0.148 RESID 3 (T): CA 62.907 62.907 62.277 0.630 RESID 3 (T): CB 70.082 70.082 70.526 -0.444 RESID 3 (T): H 8.703 8.703 8.074 0.629 RESID 4 (L): N 124.656 124.656 128.326 -3.670 RESID 4 (L): HA 4.373 4.373 4.658 -0.285 RESID 4 (L): C 177.215 177.215 175.798 1.417 RESID 4 (L): CA 54.852 54.852 53.614 1.238 RESID 4 (L): CB 42.864 42.864 43.932 -1.068 RESID 4 (L): H 8.155 8.155 8.491 -0.336 RESID 5 (L): N 124.772 124.772 127.665 -2.893 RESID 5 (L): HA 4.530 4.530 4.259 0.271 RESID 5 (L): C 177.915 177.915 177.131 0.784 RESID 5 (L): CA 55.564 55.564 55.768 -0.204 RESID 5 (L): CB 42.806 42.806 42.350 0.456 RESID 5 (L): H 9.421 9.421 8.676 0.745 RESID 6 (T): N 115.077 115.077 114.515 0.562 RESID 6 (T): HA 4.745 4.745 4.673 0.072 RESID 6 (T): C 175.958 175.958 175.554 0.404 RESID 6 (T): CA 60.159 60.159 60.484 -0.325 RESID 6 (T): CB 72.442 72.442 70.670 1.772 RESID 6 (T): H 9.006 9.006 9.354 -0.348 RESID 7 (T): N 115.895 115.895 115.095 0.800 RESID 7 (T): HA 3.867 3.867 4.058 -0.191 RESID 7 (T): C 176.622 176.622 176.410 0.212 RESID 7 (T): CA 67.331 67.331 66.050 1.280 RESID 7 (T): CB 68.496 68.496 68.548 -0.052 RESID 7 (T): H 8.864 8.864 8.423 0.441 RESID 8 (D): N 120.253 120.253 121.250 -0.997 RESID 8 (D): HA 4.629 4.629 4.425 0.204 RESID 8 (D): C 178.593 178.593 177.969 0.624 RESID 8 (D): CA 57.740 57.740 58.049 -0.309 RESID 8 (D): CB 41.273 41.273 40.729 0.544 RESID 8 (D): H 8.289 8.289 8.600 -0.311 RESID 9 (D): N 120.653 120.653 120.267 0.386 RESID 9 (D): HA 4.560 4.560 4.353 0.207 RESID 9 (D): C 179.465 179.465 178.560 0.905 RESID 9 (D): CA 57.608 57.608 57.657 -0.049 RESID 9 (D): CB 41.559 41.559 40.829 0.730 RESID 9 (D): H 7.916 7.916 7.662 0.254 RESID 10 (L): N 121.585 121.585 120.837 0.748 RESID 10 (L): HA 4.216 4.216 4.137 0.079 RESID 10 (L): C 177.517 177.517 178.215 -0.698 RESID 10 (L): CA 58.031 58.031 57.550 0.481 RESID 10 (L): CB 42.146 42.146 42.033 0.113 RESID 10 (L): H 8.086 8.086 7.598 0.488 RESID 11 (R): N 120.099 120.099 119.462 0.637 RESID 11 (R): HA 3.514 3.514 3.820 -0.306 RESID 11 (R): C 177.769 177.769 178.459 -0.690 RESID 11 (R): CA 60.715 60.715 60.051 0.664 RESID 11 (R): CB 30.775 30.775 29.983 0.791 RESID 11 (R): H 8.852 8.852 8.320 0.532 RESID 12 (R): N 115.840 115.840 118.488 -2.648 RESID 12 (R): HA 4.032 4.032 4.059 -0.027 RESID 12 (R): C 178.492 178.492 178.735 -0.243 RESID 12 (R): CA 59.592 59.592 59.205 0.387 RESID 12 (R): CB 30.583 30.583 30.134 0.449 RESID 12 (R): H 7.996 7.996 7.896 0.100 RESID 13 (A): N 120.184 120.184 122.225 -2.041 RESID 13 (A): HA 4.401 4.401 4.512 -0.111 RESID 13 (A): C 180.114 180.114 179.736 0.378 RESID 13 (A): CA 54.938 54.938 54.387 0.551 RESID 13 (A): CB 18.756 18.756 18.859 -0.103 RESID 13 (A): H 7.705 7.705 7.638 0.067 RESID 14 (L): N 119.427 119.427 121.016 -1.589 RESID 14 (L): HA 4.424 4.424 4.240 0.184 RESID 14 (L): C 179.766 179.766 179.409 0.357 RESID 14 (L): CA 57.568 57.568 57.751 -0.183 RESID 14 (L): CB 42.039 42.039 42.182 -0.143 RESID 14 (L): H 8.424 8.424 8.529 -0.105 RESID 15 (V): N 121.004 121.004 119.811 1.193 RESID 15 (V): HA 3.920 3.920 3.610 0.310 RESID 15 (V): C 179.014 179.014 177.980 1.034 RESID 15 (V): CA 66.259 66.259 66.863 -0.604 RESID 15 (V): CB 32.137 32.137 31.528 0.609 RESID 15 (V): H 8.519 8.519 8.005 0.514 RESID 16 (E): N 119.984 119.984 118.297 1.687 RESID 16 (E): HA 4.206 4.206 4.046 0.160 RESID 16 (E): C 178.547 178.547 177.639 0.908 RESID 16 (E): CA 59.042 59.042 59.276 -0.234 RESID 16 (E): CB 29.692 29.692 29.638 0.054 RESID 16 (E): H 8.218 8.218 7.748 0.470 RESID 17 (S): N 113.928 113.928 110.547 3.381 RESID 17 (S): HA 4.577 4.577 4.478 0.099 RESID 17 (S): C 174.273 174.273 174.691 -0.418 RESID 17 (S): CA 59.940 59.940 58.248 1.692 RESID 17 (S): CB 64.378 64.378 62.788 1.589 RESID 17 (S): H 7.798 7.798 7.534 0.264 RESID 18 (A): N 123.357 123.357 122.521 0.836 RESID 18 (A): HA 4.347 4.347 4.175 0.172 RESID 18 (A): C 178.292 178.292 178.111 0.181 RESID 18 (A): CA 52.991 52.991 53.040 -0.049 RESID 18 (A): CB 19.965 19.965 19.882 0.083 RESID 18 (A): H 7.813 7.813 7.534 0.279 RESID 19 (G): N 107.711 107.711 107.920 -0.209 RESID 19 (G): C 174.440 174.440 174.436 0.004 RESID 19 (G): CA 45.650 45.650 45.526 0.124 RESID 19 (G): H 8.256 8.256 7.951 0.305 RESID 20 (E): N 120.763 120.763 122.459 -1.696 RESID 20 (E): HA 4.477 4.477 4.569 -0.092 RESID 20 (E): C 176.905 176.905 176.560 0.345 RESID 20 (E): CA 56.896 56.896 55.486 1.410 RESID 20 (E): CB 30.160 30.160 29.979 0.181 RESID 20 (E): H 8.508 8.508 8.695 -0.187 RESID 21 (T): N 114.316 114.316 116.877 -2.561 RESID 21 (T): HA 4.529 4.529 4.228 0.301 RESID 21 (T): C 174.564 174.564 174.232 0.332 RESID 21 (T): CA 61.942 61.942 62.064 -0.122 RESID 21 (T): CB 70.323 70.323 70.080 0.243 RESID 21 (T): H 8.258 8.258 7.938 0.320 RESID 22 (D): N 122.479 122.479 119.385 3.094 RESID 22 (D): HA 4.728 4.728 4.550 0.178 RESID 22 (D): C 176.913 176.913 176.372 0.541 RESID 22 (D): CA 54.806 54.806 54.027 0.779 RESID 22 (D): CB 41.144 41.144 40.581 0.563 RESID 22 (D): H 8.506 8.506 8.328 0.178 RESID 23 (G): N 109.608 109.608 110.163 -0.555 RESID 23 (G): C 174.806 174.806 174.863 -0.057 RESID 23 (G): CA 45.969 45.969 45.021 0.948 RESID 23 (G): H 8.503 8.503 8.696 -0.193 RESID 24 (T): N 116.205 116.205 113.541 2.664 RESID 24 (T): HA 4.333 4.333 4.018 0.315 RESID 24 (T): C 174.247 174.247 174.322 -0.075 RESID 24 (T): CA 63.240 63.240 63.902 -0.662 RESID 24 (T): CB 70.056 70.056 69.011 1.045 RESID 24 (T): H 8.152 8.152 7.645 0.507 RESID 25 (D): N 124.096 124.096 121.837 2.259 RESID 25 (D): HA 4.718 4.718 4.642 0.076 RESID 25 (D): C 176.223 176.223 175.188 1.035 RESID 25 (D): CA 54.536 54.536 54.328 0.208 RESID 25 (D): CB 41.163 41.163 39.155 2.008 RESID 25 (D): H 8.620 8.620 8.624 -0.004 RESID 26 (L): N 123.934 123.934 119.560 4.374 RESID 26 (L): HA 4.365 4.365 4.111 0.254 RESID 26 (L): C 176.356 176.356 176.279 0.077 RESID 26 (L): CA 54.374 54.374 55.097 -0.723 RESID 26 (L): CB 41.235 41.235 42.920 -1.685 RESID 26 (L): H 8.482 8.482 7.359 1.123 RESID 27 (S): N 115.330 115.330 115.311 0.019 RESID 27 (S): HA 4.300 4.300 4.542 -0.242 RESID 27 (S): C 175.077 175.077 173.780 1.297 RESID 27 (S): CA 59.917 59.917 58.175 1.742 RESID 27 (S): CB 64.229 64.229 63.642 0.587 RESID 27 (S): H 8.214 8.214 7.647 0.567 RESID 28 (G): N 111.630 111.630 113.524 -1.894 RESID 28 (G): C 174.303 174.303 173.496 0.807 RESID 28 (G): CA 45.500 45.500 44.774 0.726 RESID 28 (G): H 8.592 8.592 8.786 -0.194 RESID 29 (D): N 123.552 123.552 118.123 5.429 RESID 29 (D): HA 4.851 4.851 4.459 0.392 RESID 29 (D): C 176.494 176.494 174.878 1.616 RESID 29 (D): CA 54.312 54.312 54.907 -0.595 RESID 29 (D): CB 39.771 39.771 41.176 -1.405 RESID 29 (D): H 8.690 8.690 8.276 0.414 RESID 30 (F): N 122.578 122.578 119.281 3.297 RESID 30 (F): HA 4.764 4.764 4.624 0.140 RESID 30 (F): C 175.529 175.529 174.476 1.053 RESID 30 (F): CA 57.493 57.493 56.227 1.266 RESID 30 (F): CB 40.639 40.639 38.597 2.042 RESID 30 (F): H 8.076 8.076 7.895 0.181 RESID 31 (L): N 119.188 119.188 124.451 -5.263 RESID 31 (L): HA 3.302 3.302 3.561 -0.259 RESID 31 (L): C 176.503 176.503 176.358 0.145 RESID 31 (L): CA 57.940 57.940 57.418 0.522 RESID 31 (L): CB 42.218 42.218 42.000 0.218 RESID 31 (L): H 7.535 7.535 7.360 0.175 RESID 32 (D): N 112.101 112.101 115.649 -3.548 RESID 32 (D): HA 5.047 5.047 4.605 0.442 RESID 32 (D): C 176.064 176.064 175.225 0.839 RESID 32 (D): CA 53.755 53.755 53.955 -0.200 RESID 32 (D): CB 41.824 41.824 41.228 0.596 RESID 32 (D): H 8.087 8.087 8.274 -0.187 RESID 33 (L): N 122.380 122.380 121.295 1.085 RESID 33 (L): HA 4.309 4.309 4.332 -0.023 RESID 33 (L): C 174.879 174.879 174.968 -0.089 RESID 33 (L): CA 54.566 54.566 54.806 -0.239 RESID 33 (L): CB 42.528 42.528 43.294 -0.766 RESID 33 (L): H 7.222 7.222 7.232 -0.010 RESID 34 (R): N 116.439 116.439 119.976 -3.537 RESID 34 (R): HA 4.725 4.725 4.617 0.108 RESID 34 (R): C 179.778 179.778 177.940 1.838 RESID 34 (R): CA 55.536 55.536 54.352 1.183 RESID 34 (R): CB 30.173 30.173 31.047 -0.873 RESID 34 (R): H 8.487 8.487 8.073 0.414 RESID 35 (F): N 123.548 123.548 122.268 1.280 RESID 35 (F): HA 4.385 4.385 4.209 0.176 RESID 35 (F): C 178.776 178.776 177.442 1.334 RESID 35 (F): CA 63.121 63.121 62.373 0.748 RESID 35 (F): CB 37.967 37.967 38.759 -0.792 RESID 35 (F): H 8.455 8.455 9.113 -0.658 RESID 36 (E): N 117.380 117.380 117.290 0.090 RESID 36 (E): HA 4.358 4.358 4.131 0.227 RESID 36 (E): C 178.612 178.612 178.046 0.566 RESID 36 (E): CA 59.145 59.145 58.750 0.395 RESID 36 (E): CB 29.301 29.301 28.941 0.360 RESID 36 (E): H 9.560 9.560 8.751 0.809 RESID 37 (D): N 118.596 118.596 118.701 -0.105 RESID 37 (D): HA 4.810 4.810 4.575 0.235 RESID 37 (D): C 177.993 177.993 177.548 0.445 RESID 37 (D): CA 56.474 56.474 56.635 -0.161 RESID 37 (D): CB 41.411 41.411 41.392 0.019 RESID 37 (D): H 7.546 7.546 7.807 -0.261 RESID 38 (I): N 113.080 113.080 113.045 0.035 RESID 38 (I): HA 4.663 4.663 4.402 0.261 RESID 38 (I): C 176.140 176.140 176.742 -0.602 RESID 38 (I): CA 62.038 62.038 61.304 0.734 RESID 38 (I): CB 38.755 38.755 37.763 0.993 RESID 38 (I): H 7.725 7.725 7.335 0.390 RESID 39 (G): N 107.376 107.376 108.865 -1.489 RESID 39 (G): C 174.497 174.497 174.576 -0.079 RESID 39 (G): CA 46.580 46.580 46.129 0.451 RESID 39 (G): H 7.736 7.736 7.862 -0.126 RESID 40 (Y): N 121.883 121.883 119.895 1.988 RESID 40 (Y): HA 4.583 4.583 4.507 0.076 RESID 40 (Y): C 174.479 174.479 175.806 -1.327 RESID 40 (Y): CA 58.153 58.153 59.230 -1.077 RESID 40 (Y): CB 40.535 40.535 39.343 1.192 RESID 40 (Y): H 8.059 8.059 7.827 0.232 RESID 41 (D): N 124.021 124.021 122.223 1.798 RESID 41 (D): HA 4.739 4.739 4.698 0.041 RESID 41 (D): C 175.831 175.831 177.173 -1.342 RESID 41 (D): CA 52.669 52.669 53.763 -1.094 RESID 41 (D): CB 42.015 42.015 43.284 -1.269 RESID 41 (D): H 7.992 7.992 8.211 -0.219 RESID 42 (S): N 114.198 114.198 116.388 -2.190 RESID 42 (S): HA 4.272 4.272 4.378 -0.106 RESID 42 (S): C 176.102 176.102 176.869 -0.767 RESID 42 (S): CA 60.657 60.657 60.764 -0.107 RESID 42 (S): CB 66.110 66.110 63.273 2.837 RESID 43 (L): N 124.254 124.254 121.352 2.902 RESID 43 (L): HA 4.269 4.269 4.037 0.232 RESID 43 (L): C 179.140 179.140 178.337 0.803 RESID 43 (L): CA 58.567 58.567 58.001 0.566 RESID 43 (L): CB 41.178 41.178 41.510 -0.332 RESID 43 (L): H 7.792 7.792 9.181 -1.389 RESID 44 (A): N 123.473 123.473 121.553 1.920 RESID 44 (A): HA 4.318 4.318 4.072 0.246 RESID 44 (A): C 181.903 181.903 179.674 2.229 RESID 44 (A): CA 55.068 55.068 54.967 0.102 RESID 44 (A): CB 18.556 18.556 18.335 0.221 RESID 44 (A): H 8.140 8.140 7.921 0.219 RESID 45 (L): N 121.524 121.524 120.302 1.222 RESID 45 (L): HA 3.898 3.898 4.269 -0.371 RESID 45 (L): C 179.040 179.040 178.579 0.461 RESID 45 (L): CA 58.475 58.475 56.571 1.904 RESID 45 (L): CB 41.780 41.780 41.306 0.474 RESID 45 (L): H 8.442 8.442 7.617 0.825 RESID 46 (M): N 119.769 119.769 119.496 0.273 RESID 46 (M): HA 4.265 4.265 3.906 0.359 RESID 46 (M): C 180.609 180.609 178.688 1.921 RESID 46 (M): CA 58.853 58.853 60.220 -1.367 RESID 46 (M): CB 32.119 32.119 31.997 0.122 RESID 46 (M): H 8.234 8.234 8.309 -0.075 RESID 47 (E): N 121.097 121.097 119.409 1.688 RESID 47 (E): HA 4.228 4.228 4.016 0.212 RESID 47 (E): C 179.333 179.333 179.424 -0.091 RESID 47 (E): CA 59.644 59.644 59.472 0.172 RESID 47 (E): CB 28.977 28.977 29.538 -0.561 RESID 47 (E): H 8.517 8.517 8.538 -0.021 RESID 48 (T): N 118.834 118.834 116.492 2.342 RESID 48 (T): HA 3.961 3.961 4.081 -0.120 RESID 48 (T): C 176.348 176.348 176.347 0.001 RESID 48 (T): CA 67.842 67.842 66.399 1.443 RESID 48 (T): CB 68.056 68.056 68.663 -0.607 RESID 48 (T): H 8.325 8.325 8.152 0.173 RESID 49 (A): N 123.924 123.924 123.258 0.666 RESID 49 (A): HA 3.926 3.926 4.046 -0.120 RESID 49 (A): C 178.608 178.608 179.428 -0.820 RESID 49 (A): CA 56.247 56.247 55.105 1.143 RESID 49 (A): CB 17.569 17.569 18.149 -0.580 RESID 49 (A): H 8.747 8.747 8.256 0.491 RESID 50 (A): N 119.691 119.691 121.218 -1.527 RESID 50 (A): HA 4.269 4.269 4.208 0.061 RESID 50 (A): C 181.310 181.310 179.331 1.979 RESID 50 (A): CA 55.422 55.422 54.927 0.495 RESID 50 (A): CB 18.171 18.171 18.386 -0.215 RESID 50 (A): H 8.245 8.245 8.707 -0.462 RESID 51 (R): N 119.913 119.913 118.965 0.948 RESID 51 (R): HA 4.247 4.247 4.114 0.133 RESID 51 (R): C 179.808 179.808 178.679 1.129 RESID 51 (R): CA 59.673 59.673 58.743 0.930 RESID 51 (R): CB 30.539 30.539 29.637 0.902 RESID 51 (R): H 8.129 8.129 7.722 0.407 RESID 52 (L): N 120.624 120.624 119.321 1.303 RESID 52 (L): HA 4.319 4.319 4.231 0.088 RESID 52 (L): C 179.192 179.192 179.137 0.055 RESID 52 (L): CA 58.253 58.253 58.057 0.196 RESID 52 (L): CB 42.812 42.812 41.560 1.252 RESID 52 (L): H 8.423 8.423 7.548 0.875 RESID 53 (E): N 119.779 119.779 120.458 -0.679 RESID 53 (E): HA 4.108 4.108 4.072 0.036 RESID 53 (E): C 179.388 179.388 179.734 -0.346 RESID 53 (E): CA 60.211 60.211 59.885 0.326 RESID 53 (E): CB 29.143 29.143 29.552 -0.409 RESID 53 (E): H 8.974 8.974 8.886 0.088 RESID 54 (S): N 113.169 113.169 113.561 -0.392 RESID 54 (S): HA 4.384 4.384 4.382 0.002 RESID 54 (S): C 176.953 176.953 175.547 1.406 RESID 54 (S): CA 61.279 61.279 60.896 0.383 RESID 54 (S): CB 63.402 63.402 63.057 0.345 RESID 54 (S): H 8.037 8.037 8.449 -0.412 RESID 55 (R): N 120.851 120.851 120.593 0.258 RESID 55 (R): HA 4.100 4.100 4.084 0.016 RESID 55 (R): C 177.905 177.905 177.726 0.179 RESID 55 (R): CA 58.949 58.949 58.306 0.643 RESID 55 (R): CB 30.896 30.896 30.780 0.116 RESID 55 (R): H 8.099 8.099 7.782 0.317 RESID 56 (Y): N 113.669 113.669 115.354 -1.685 RESID 56 (Y): HA 4.687 4.687 4.580 0.107 RESID 56 (Y): C 176.069 176.069 175.427 0.642 RESID 56 (Y): CA 59.055 59.055 57.899 1.156 RESID 56 (Y): CB 39.465 39.465 39.225 0.240 RESID 56 (Y): H 8.158 8.158 7.923 0.235 RESID 57 (G): N 109.856 109.856 108.968 0.888 RESID 57 (G): C 174.642 174.642 174.115 0.527 RESID 57 (G): CA 47.476 47.476 45.200 2.276 RESID 57 (G): H 7.982 7.982 7.872 0.110 RESID 58 (V): N 112.572 112.572 114.555 -1.983 RESID 58 (V): HA 4.676 4.676 4.658 0.018 RESID 58 (V): C 174.069 174.069 173.280 0.789 RESID 58 (V): CA 59.313 59.313 59.211 0.102 RESID 58 (V): CB 34.744 34.744 35.028 -0.284 RESID 58 (V): H 7.497 7.497 7.934 -0.437 RESID 59 (S): N 117.179 117.179 114.516 2.663 RESID 59 (S): HA 4.846 4.846 4.957 -0.111 RESID 59 (S): C 173.699 173.699 173.280 0.419 RESID 59 (S): CA 57.401 57.401 57.563 -0.162 RESID 59 (S): CB 64.502 64.502 64.969 -0.467 RESID 59 (S): H 8.489 8.489 8.131 0.358 RESID 60 (I): N 125.858 125.858 126.876 -1.018 RESID 60 (I): HA 4.651 4.651 4.542 0.109 RESID 60 (I): CA 57.694 57.694 58.217 -0.523 RESID 60 (I): CB 40.500 40.500 40.427 0.073 RESID 60 (I): H 8.222 8.222 9.274 -1.052 RESID 61 (P): HA 4.530 4.530 4.569 -0.039 RESID 61 (P): C 177.512 177.512 176.875 0.637 RESID 61 (P): CA 63.561 63.561 62.548 1.013 RESID 61 (P): CB 32.770 32.770 32.387 0.383 RESID 62 (D): N 123.459 123.459 122.421 1.038 RESID 62 (D): HA 4.449 4.449 4.185 0.264 RESID 62 (D): C 177.284 177.284 177.310 -0.026 RESID 62 (D): CA 57.112 57.112 56.987 0.125 RESID 62 (D): CB 40.740 40.740 40.664 0.076 RESID 62 (D): H 8.831 8.831 8.613 0.218 RESID 63 (D): N 116.794 116.794 117.758 -0.964 RESID 63 (D): HA 4.529 4.529 4.397 0.132 RESID 63 (D): C 177.294 177.294 177.971 -0.677 RESID 63 (D): CA 54.956 54.956 56.445 -1.489 RESID 63 (D): CB 39.687 39.687 40.521 -0.834 RESID 63 (D): H 8.617 8.617 8.533 0.084 RESID 64 (V): N 119.209 119.209 120.641 -1.432 RESID 64 (V): HA 3.812 3.812 3.899 -0.087 RESID 64 (V): C 177.556 177.556 178.338 -0.782 RESID 64 (V): CA 65.179 65.179 64.432 0.747 RESID 64 (V): CB 32.413 32.413 30.869 1.544 RESID 64 (V): H 7.407 7.407 7.818 -0.411 RESID 65 (A): N 122.418 122.418 122.965 -0.547 RESID 65 (A): HA 3.987 3.987 4.074 -0.087 RESID 65 (A): C 177.994 177.994 178.558 -0.564 RESID 65 (A): CA 54.842 54.842 54.427 0.415 RESID 65 (A): CB 18.522 18.522 18.389 0.133 RESID 65 (A): H 8.246 8.246 7.612 0.634 RESID 66 (G): N 100.378 100.378 103.889 -3.511 RESID 66 (G): C 174.387 174.387 174.717 -0.330 RESID 66 (G): CA 46.015 46.015 45.209 0.806 RESID 66 (G): H 8.021 8.021 7.623 0.398 RESID 67 (R): N 116.838 116.838 119.875 -3.037 RESID 67 (R): HA 4.623 4.623 4.538 0.085 RESID 67 (R): C 176.509 176.509 175.316 1.193 RESID 67 (R): CA 55.883 55.883 55.495 0.388 RESID 67 (R): CB 31.911 31.911 31.080 0.831 RESID 67 (R): H 7.483 7.483 7.676 -0.193 RESID 68 (V): N 114.649 114.649 116.667 -2.018 RESID 68 (V): HA 4.468 4.468 4.273 0.195 RESID 68 (V): C 175.192 175.192 174.909 0.283 RESID 68 (V): CA 61.819 61.819 60.919 0.901 RESID 68 (V): CB 33.624 33.624 33.892 -0.268 RESID 68 (V): H 7.284 7.284 7.190 0.094 RESID 69 (D): N 120.972 120.972 120.379 0.593 RESID 69 (D): HA 5.264 5.264 4.832 0.432 RESID 69 (D): C 176.970 176.970 175.581 1.389 RESID 69 (D): CA 55.811 55.811 55.510 0.301 RESID 69 (D): CB 44.441 44.441 42.367 2.074 RESID 69 (D): H 9.167 9.167 8.889 0.278 RESID 70 (T): N 108.311 108.311 107.939 0.372 RESID 70 (T): HA 4.939 4.939 5.034 -0.095 RESID 70 (T): CA 57.823 57.823 58.184 -0.361 RESID 70 (T): CB 71.412 71.412 70.632 0.780 RESID 70 (T): H 7.477 7.477 7.528 -0.051 RESID 71 (P): HA 4.235 4.235 4.178 0.057 RESID 71 (P): C 177.422 177.422 177.666 -0.244 RESID 71 (P): CA 66.002 66.002 65.599 0.403 RESID 71 (P): CB 32.686 32.686 31.377 1.309 RESID 72 (R): N 117.972 117.972 116.096 1.876 RESID 72 (R): HA 3.609 3.609 3.888 -0.279 RESID 72 (R): C 177.616 177.616 178.174 -0.558 RESID 72 (R): CA 60.243 60.243 59.236 1.007 RESID 72 (R): CB 30.524 30.524 29.118 1.406 RESID 72 (R): H 9.016 9.016 7.578 1.438 RESID 73 (E): N 116.790 116.790 120.127 -3.337 RESID 73 (E): HA 4.242 4.242 4.151 0.091 RESID 73 (E): C 180.200 180.200 178.851 1.349 RESID 73 (E): CA 59.226 59.226 58.640 0.586 RESID 73 (E): CB 30.069 30.069 29.165 0.904 RESID 73 (E): H 7.838 7.838 7.869 -0.031 RESID 74 (L): N 120.656 120.656 121.524 -0.868 RESID 74 (L): HA 4.313 4.313 4.148 0.165 RESID 74 (L): C 177.023 177.023 178.691 -1.668 RESID 74 (L): CA 58.179 58.179 57.366 0.813 RESID 74 (L): CB 42.292 42.292 41.596 0.696 RESID 74 (L): H 7.703 7.703 7.457 0.246 RESID 75 (L): N 121.434 121.434 120.100 1.334 RESID 75 (L): HA 3.894 3.894 3.958 -0.064 RESID 75 (L): C 178.169 178.169 177.909 0.260 RESID 75 (L): CA 58.562 58.562 58.209 0.353 RESID 75 (L): CB 42.408 42.408 41.605 0.803 RESID 75 (L): H 8.743 8.743 8.764 -0.021 RESID 76 (D): N 117.849 117.849 119.561 -1.712 RESID 76 (D): HA 4.488 4.488 4.579 -0.091 RESID 76 (D): C 180.127 180.127 178.541 1.586 RESID 76 (D): CA 57.487 57.487 57.324 0.163 RESID 76 (D): CB 40.085 40.085 40.898 -0.813 RESID 76 (D): H 8.711 8.711 7.870 0.841 RESID 77 (L): N 123.252 123.252 120.349 2.903 RESID 77 (L): HA 4.303 4.303 3.991 0.312 RESID 77 (L): C 180.621 180.621 179.464 1.157 RESID 77 (L): CA 58.439 58.439 57.655 0.784 RESID 77 (L): CB 42.905 42.905 41.843 1.062 RESID 77 (L): H 8.009 8.009 7.663 0.346 RESID 78 (I): N 120.216 120.216 119.889 0.327 RESID 78 (I): HA 3.750 3.750 3.646 0.104 RESID 78 (I): C 177.713 177.713 177.972 -0.259 RESID 78 (I): CA 64.757 64.757 63.458 1.299 RESID 78 (I): CB 37.402 37.402 36.604 0.798 RESID 78 (I): H 8.294 8.294 7.717 0.577 RESID 79 (N): N 118.191 118.191 119.275 -1.084 RESID 79 (N): HA 4.912 4.912 4.186 0.726 RESID 79 (N): C 179.524 179.524 177.871 1.653 RESID 79 (N): CA 55.473 55.473 56.624 -1.151 RESID 79 (N): CB 37.331 37.331 38.124 -0.793 RESID 79 (N): H 8.887 8.887 8.734 0.153 RESID 80 (G): N 110.387 110.387 107.065 3.322 RESID 80 (G): C 175.783 175.783 175.418 0.365 RESID 80 (G): CA 47.166 47.166 47.028 0.139 RESID 80 (G): H 8.436 8.436 8.576 -0.140 RESID 81 (A): N 124.420 124.420 123.818 0.602 RESID 81 (A): HA 4.460 4.460 4.297 0.163 RESID 81 (A): C 179.892 179.892 179.490 0.402 RESID 81 (A): CA 54.389 54.389 54.252 0.137 RESID 81 (A): CB 18.824 18.824 18.470 0.354 RESID 81 (A): H 7.606 7.606 7.545 0.061 RESID 82 (L): N 120.239 120.239 120.764 -0.525 RESID 82 (L): HA 4.214 4.214 4.098 0.116 RESID 82 (L): C 178.884 178.884 178.122 0.762 RESID 82 (L): CA 57.098 57.098 57.390 -0.292 RESID 82 (L): CB 42.739 42.739 41.761 0.978 RESID 82 (L): H 8.285 8.285 8.133 0.152 RESID 83 (A): N 121.614 121.614 121.167 0.447 RESID 83 (A): HA 4.299 4.299 4.129 0.170 RESID 83 (A): C 178.788 178.788 179.310 -0.522 RESID 83 (A): CA 54.049 54.049 54.660 -0.611 RESID 83 (A): CB 18.944 18.944 18.278 0.666 RESID 83 (A): H 7.973 7.973 8.060 -0.087 RESID 84 (E): N 117.412 117.412 118.161 -0.749 RESID 84 (E): HA 4.385 4.385 4.178 0.207 RESID 84 (E): C 176.406 176.406 178.449 -2.043 RESID 84 (E): CA 56.872 56.872 58.171 -1.299 RESID 84 (E): CB 29.773 29.773 29.436 0.337 RESID 84 (E): H 7.753 7.753 7.790 -0.037 RESID 85 (A): N 124.256 124.256 119.917 4.339 RESID 85 (A): HA 4.471 4.471 4.189 0.282 RESID 85 (A): C 176.625 176.625 177.070 -0.445 RESID 85 (A): CA 52.679 52.679 52.271 0.408 RESID 85 (A): CB 19.702 19.702 19.364 0.338 RESID 85 (A): H 7.832 7.832 7.473 0.359 N HA C CA CB H RESID 3 (T): 2.221 -0.183 0.148 0.630 -0.444 0.629 RESID 4 (L): -3.670 -0.285 1.417 1.238 -1.068 -0.336 RESID 5 (L): -2.893 0.271 0.784 -0.204 0.456 0.745 RESID 6 (T): 0.562 0.072 0.404 -0.325 1.772 -0.348 RESID 7 (T): 0.800 -0.191 0.212 1.280 -0.052 0.441 RESID 8 (D): -0.997 0.204 0.624 -0.309 0.544 -0.311 RESID 9 (D): 0.386 0.207 0.905 -0.049 0.730 0.254 RESID 10 (L): 0.748 0.079 -0.698 0.481 0.113 0.488 RESID 11 (R): 0.637 -0.306 -0.690 0.664 0.791 0.532 RESID 12 (R): -2.648 -0.027 -0.243 0.387 0.449 0.100 RESID 13 (A): -2.041 -0.111 0.378 0.551 -0.103 0.067 RESID 14 (L): -1.589 0.184 0.357 -0.183 -0.143 -0.105 RESID 15 (V): 1.193 0.310 1.034 -0.604 0.609 0.514 RESID 16 (E): 1.687 0.160 0.908 -0.234 0.054 0.470 RESID 17 (S): 3.381 0.099 -0.418 1.692 1.589 0.264 RESID 18 (A): 0.836 0.172 0.181 -0.049 0.083 0.279 RESID 19 (G): -0.209 ----- 0.004 0.124 ----- 0.305 RESID 20 (E): -1.696 -0.092 0.345 1.410 0.181 -0.187 RESID 21 (T): -2.561 0.301 0.332 -0.122 0.243 0.320 RESID 22 (D): 3.094 0.178 0.541 0.779 0.563 0.178 RESID 23 (G): -0.555 ----- -0.057 0.948 ----- -0.193 RESID 24 (T): 2.664 0.315 -0.075 -0.662 1.045 0.507 RESID 25 (D): 2.259 0.076 1.035 0.208 2.008 -0.004 RESID 26 (L): 4.374 0.254 0.077 -0.723 -1.685 1.123 RESID 27 (S): 0.019 -0.242 1.297 1.742 0.587 0.567 RESID 28 (G): -1.894 ----- 0.807 0.726 ----- -0.194 RESID 29 (D): 5.429 0.392 1.616 -0.595 -1.405 0.414 RESID 30 (F): 3.297 0.140 1.053 1.266 2.042 0.181 RESID 31 (L): -5.263 -0.259 0.145 0.522 0.218 0.175 RESID 32 (D): -3.548 0.442 0.839 -0.200 0.596 -0.187 RESID 33 (L): 1.085 -0.023 -0.089 -0.239 -0.766 -0.010 RESID 34 (R): -3.537 0.108 1.838 1.183 -0.873 0.414 RESID 35 (F): 1.280 0.176 1.334 0.748 -0.792 -0.658 RESID 36 (E): 0.090 0.227 0.566 0.395 0.360 0.809 RESID 37 (D): -0.105 0.235 0.445 -0.161 0.019 -0.261 RESID 38 (I): 0.035 0.261 -0.602 0.734 0.993 0.390 RESID 39 (G): -1.489 ----- -0.079 0.451 ----- -0.126 RESID 40 (Y): 1.988 0.076 -1.327 -1.077 1.192 0.232 RESID 41 (D): 1.798 0.041 -1.342 -1.094 -1.269 -0.219 RESID 42 (S): -2.190 -0.106 -0.767 -0.107 2.837 ----- RESID 43 (L): 2.902 0.232 0.803 0.566 -0.332 -1.389 RESID 44 (A): 1.920 0.246 2.229 0.102 0.221 0.219 RESID 45 (L): 1.222 -0.371 0.461 1.904 0.474 0.825 RESID 46 (M): 0.273 0.359 1.921 -1.367 0.122 -0.075 RESID 47 (E): 1.688 0.212 -0.091 0.172 -0.561 -0.021 RESID 48 (T): 2.342 -0.120 0.001 1.443 -0.607 0.173 RESID 49 (A): 0.666 -0.120 -0.820 1.143 -0.580 0.491 RESID 50 (A): -1.527 0.061 1.979 0.495 -0.215 -0.462 RESID 51 (R): 0.948 0.133 1.129 0.930 0.902 0.407 RESID 52 (L): 1.303 0.088 0.055 0.196 1.252 0.875 RESID 53 (E): -0.679 0.036 -0.346 0.326 -0.409 0.088 RESID 54 (S): -0.392 0.002 1.406 0.383 0.345 -0.412 RESID 55 (R): 0.258 0.016 0.179 0.643 0.116 0.317 RESID 56 (Y): -1.685 0.107 0.642 1.156 0.240 0.235 RESID 57 (G): 0.888 ----- 0.527 2.276 ----- 0.110 RESID 58 (V): -1.983 0.018 0.789 0.102 -0.284 -0.437 RESID 59 (S): 2.663 -0.111 0.419 -0.162 -0.467 0.358 RESID 60 (I): -1.018 0.109 ----- -0.523 0.073 -1.052 RESID 61 (P): ----- -0.039 0.637 1.013 0.383 ----- RESID 62 (D): 1.038 0.264 -0.026 0.125 0.076 0.218 RESID 63 (D): -0.964 0.132 -0.677 -1.489 -0.834 0.084 RESID 64 (V): -1.432 -0.087 -0.782 0.747 1.544 -0.411 RESID 65 (A): -0.547 -0.087 -0.564 0.415 0.133 0.634 RESID 66 (G): -3.511 ----- -0.330 0.806 ----- 0.398 RESID 67 (R): -3.037 0.085 1.193 0.388 0.831 -0.193 RESID 68 (V): -2.018 0.195 0.283 0.901 -0.268 0.094 RESID 69 (D): 0.593 0.432 1.389 0.301 2.074 0.278 RESID 70 (T): 0.372 -0.095 ----- -0.361 0.780 -0.051 RESID 71 (P): ----- 0.057 -0.244 0.403 1.309 ----- RESID 72 (R): 1.876 -0.279 -0.558 1.007 1.406 1.438 RESID 73 (E): -3.337 0.091 1.349 0.586 0.904 -0.031 RESID 74 (L): -0.868 0.165 -1.668 0.813 0.696 0.246 RESID 75 (L): 1.334 -0.064 0.260 0.353 0.803 -0.021 RESID 76 (D): -1.712 -0.091 1.586 0.163 -0.813 0.841 RESID 77 (L): 2.903 0.312 1.157 0.784 1.062 0.346 RESID 78 (I): 0.327 0.104 -0.259 1.299 0.798 0.577 RESID 79 (N): -1.084 0.726 1.653 -1.151 -0.793 0.153 RESID 80 (G): 3.322 ----- 0.365 0.139 ----- -0.140 RESID 81 (A): 0.602 0.163 0.402 0.137 0.354 0.061 RESID 82 (L): -0.525 0.116 0.762 -0.292 0.978 0.152 RESID 83 (A): 0.447 0.170 -0.522 -0.611 0.666 -0.087 RESID 84 (E): -0.749 0.207 -2.043 -1.299 0.337 -0.037 RESID 85 (A): 4.339 0.282 -0.445 0.408 0.338 0.359 DATA CS_STAT_INFO N RMS: 2.107 ppm Count: 81 Average Difference: -0.125 +/- 2.117 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 91 Average Difference: -0.125 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 82 Average Difference: -0.300 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 84 Average Difference: -0.312 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 77 Average Difference: -0.322 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 80 Average Difference: -0.155 +/- 0.437 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.279 4.279 4.580 -0.301 RESID 2 (A): C 173.785 173.785 177.951 -4.166 RESID 2 (A): CA 52.136 52.136 51.793 0.343 RESID 2 (A): CB 20.083 20.083 19.644 0.439 RESID 3 (T): N 117.799 117.799 118.514 -0.715 RESID 3 (T): HA 4.398 4.398 4.274 0.124 RESID 3 (T): C 172.979 172.979 173.692 -0.713 RESID 3 (T): CA 62.907 62.907 62.714 0.193 RESID 3 (T): CB 70.082 70.082 67.895 2.187 RESID 3 (T): H 8.703 8.703 8.412 0.291 RESID 4 (L): N 124.656 124.656 125.777 -1.121 RESID 4 (L): HA 4.373 4.373 4.110 0.263 RESID 4 (L): C 177.215 177.215 176.231 0.984 RESID 4 (L): CA 54.852 54.852 54.846 0.006 RESID 4 (L): CB 42.864 42.864 42.896 -0.032 RESID 4 (L): H 8.155 8.155 7.918 0.237 RESID 5 (L): N 124.772 124.772 126.226 -1.454 RESID 5 (L): HA 4.530 4.530 4.257 0.273 RESID 5 (L): C 177.915 177.915 177.025 0.890 RESID 5 (L): CA 55.564 55.564 55.594 -0.030 RESID 5 (L): CB 42.806 42.806 42.209 0.597 RESID 5 (L): H 9.421 9.421 8.415 1.006 RESID 6 (T): N 115.077 115.077 114.689 0.388 RESID 6 (T): HA 4.745 4.745 4.575 0.170 RESID 6 (T): C 175.958 175.958 175.752 0.206 RESID 6 (T): CA 60.159 60.159 60.724 -0.565 RESID 6 (T): CB 72.442 72.442 70.095 2.347 RESID 6 (T): H 9.006 9.006 7.766 1.240 RESID 7 (T): N 115.895 115.895 113.655 2.240 RESID 7 (T): HA 3.867 3.867 4.258 -0.391 RESID 7 (T): C 176.622 176.622 175.608 1.014 RESID 7 (T): CA 67.331 67.331 65.555 1.776 RESID 7 (T): CB 68.496 68.496 68.608 -0.112 RESID 7 (T): H 8.864 8.864 8.490 0.374 RESID 8 (D): N 120.253 120.253 121.579 -1.326 RESID 8 (D): HA 4.629 4.629 4.611 0.018 RESID 8 (D): C 178.593 178.593 177.519 1.074 RESID 8 (D): CA 57.740 57.740 57.868 -0.128 RESID 8 (D): CB 41.273 41.273 40.906 0.367 RESID 8 (D): H 8.289 8.289 7.602 0.687 RESID 9 (D): N 120.653 120.653 121.250 -0.597 RESID 9 (D): HA 4.560 4.560 4.459 0.101 RESID 9 (D): C 179.465 179.465 178.507 0.958 RESID 9 (D): CA 57.608 57.608 57.310 0.298 RESID 9 (D): CB 41.559 41.559 41.344 0.215 RESID 9 (D): H 7.916 7.916 7.796 0.120 RESID 10 (L): N 121.585 121.585 120.760 0.825 RESID 10 (L): HA 4.216 4.216 4.084 0.132 RESID 10 (L): C 177.517 177.517 178.298 -0.781 RESID 10 (L): CA 58.031 58.031 58.048 -0.017 RESID 10 (L): CB 42.146 42.146 42.129 0.017 RESID 10 (L): H 8.086 8.086 7.643 0.443 RESID 11 (R): N 120.099 120.099 118.702 1.397 RESID 11 (R): HA 3.514 3.514 3.842 -0.328 RESID 11 (R): C 177.769 177.769 178.387 -0.618 RESID 11 (R): CA 60.715 60.715 59.672 1.043 RESID 11 (R): CB 30.775 30.775 29.795 0.980 RESID 11 (R): H 8.852 8.852 7.615 1.237 RESID 12 (R): N 115.840 115.840 118.587 -2.747 RESID 12 (R): HA 4.032 4.032 3.982 0.050 RESID 12 (R): C 178.492 178.492 178.644 -0.152 RESID 12 (R): CA 59.592 59.592 59.432 0.160 RESID 12 (R): CB 30.583 30.583 30.105 0.478 RESID 12 (R): H 7.996 7.996 7.895 0.101 RESID 13 (A): N 120.184 120.184 121.871 -1.687 RESID 13 (A): HA 4.401 4.401 4.214 0.187 RESID 13 (A): C 180.114 180.114 179.851 0.263 RESID 13 (A): CA 54.938 54.938 54.822 0.116 RESID 13 (A): CB 18.756 18.756 18.567 0.189 RESID 13 (A): H 7.705 7.705 7.737 -0.032 RESID 14 (L): N 119.427 119.427 120.044 -0.617 RESID 14 (L): HA 4.424 4.424 4.199 0.225 RESID 14 (L): C 179.766 179.766 179.245 0.521 RESID 14 (L): CA 57.568 57.568 57.717 -0.149 RESID 14 (L): CB 42.039 42.039 42.182 -0.143 RESID 14 (L): H 8.424 8.424 8.255 0.169 RESID 15 (V): N 121.004 121.004 118.516 2.488 RESID 15 (V): HA 3.920 3.920 3.639 0.281 RESID 15 (V): C 179.014 179.014 177.846 1.168 RESID 15 (V): CA 66.259 66.259 66.574 -0.315 RESID 15 (V): CB 32.137 32.137 31.416 0.721 RESID 15 (V): H 8.519 8.519 8.040 0.479 RESID 16 (E): N 119.984 119.984 117.762 2.222 RESID 16 (E): HA 4.206 4.206 4.115 0.091 RESID 16 (E): C 178.547 178.547 178.188 0.359 RESID 16 (E): CA 59.042 59.042 58.951 0.091 RESID 16 (E): CB 29.692 29.692 29.028 0.664 RESID 16 (E): H 8.218 8.218 7.758 0.460 RESID 17 (S): N 113.928 113.928 113.987 -0.059 RESID 17 (S): HA 4.577 4.577 4.588 -0.011 RESID 17 (S): C 174.273 174.273 175.727 -1.454 RESID 17 (S): CA 59.940 59.940 59.782 0.158 RESID 17 (S): CB 64.378 64.378 63.394 0.984 RESID 17 (S): H 7.798 7.798 7.643 0.155 RESID 18 (A): N 123.357 123.357 123.392 -0.035 RESID 18 (A): HA 4.347 4.347 3.939 0.408 RESID 18 (A): C 178.292 178.292 179.219 -0.927 RESID 18 (A): CA 52.991 52.991 53.829 -0.838 RESID 18 (A): CB 19.965 19.965 18.118 1.847 RESID 18 (A): H 7.813 7.813 7.669 0.144 RESID 19 (G): N 107.711 107.711 105.888 1.823 RESID 19 (G): C 174.440 174.440 175.024 -0.584 RESID 19 (G): CA 45.650 45.650 46.362 -0.712 RESID 19 (G): H 8.256 8.256 7.939 0.317 RESID 20 (E): N 120.763 120.763 118.630 2.133 RESID 20 (E): HA 4.477 4.477 4.663 -0.186 RESID 20 (E): C 176.905 176.905 175.939 0.966 RESID 20 (E): CA 56.896 56.896 55.478 1.418 RESID 20 (E): CB 30.160 30.160 30.176 -0.016 RESID 20 (E): H 8.508 8.508 7.675 0.833 RESID 21 (T): N 114.316 114.316 114.317 -0.001 RESID 21 (T): HA 4.529 4.529 4.479 0.050 RESID 21 (T): C 174.564 174.564 172.845 1.719 RESID 21 (T): CA 61.942 61.942 60.441 1.501 RESID 21 (T): CB 70.323 70.323 71.081 -0.758 RESID 21 (T): H 8.258 8.258 7.390 0.868 RESID 22 (D): N 122.479 122.479 123.954 -1.475 RESID 22 (D): HA 4.728 4.728 4.772 -0.044 RESID 22 (D): C 176.913 176.913 176.466 0.447 RESID 22 (D): CA 54.806 54.806 54.516 0.290 RESID 22 (D): CB 41.144 41.144 40.761 0.383 RESID 22 (D): H 8.506 8.506 8.582 -0.076 RESID 23 (G): N 109.608 109.608 111.553 -1.945 RESID 23 (G): C 174.806 174.806 174.275 0.531 RESID 23 (G): CA 45.969 45.969 45.391 0.578 RESID 23 (G): H 8.503 8.503 8.296 0.207 RESID 24 (T): N 116.205 116.205 116.580 -0.375 RESID 24 (T): HA 4.333 4.333 4.426 -0.093 RESID 24 (T): C 174.247 174.247 174.506 -0.259 RESID 24 (T): CA 63.240 63.240 60.397 2.843 RESID 24 (T): CB 70.056 70.056 69.782 0.274 RESID 24 (T): H 8.152 8.152 8.260 -0.108 RESID 25 (D): N 124.096 124.096 122.761 1.335 RESID 25 (D): HA 4.718 4.718 4.784 -0.066 RESID 25 (D): C 176.223 176.223 175.232 0.991 RESID 25 (D): CA 54.536 54.536 53.837 0.699 RESID 25 (D): CB 41.163 41.163 40.920 0.243 RESID 25 (D): H 8.620 8.620 8.532 0.088 RESID 26 (L): N 123.934 123.934 127.765 -3.831 RESID 26 (L): HA 4.365 4.365 4.362 0.003 RESID 26 (L): C 176.356 176.356 174.606 1.750 RESID 26 (L): CA 54.374 54.374 54.481 -0.107 RESID 26 (L): CB 41.235 41.235 40.745 0.490 RESID 26 (L): H 8.482 8.482 8.545 -0.063 RESID 27 (S): N 115.330 115.330 116.744 -1.414 RESID 27 (S): HA 4.300 4.300 4.517 -0.217 RESID 27 (S): C 175.077 175.077 173.466 1.611 RESID 27 (S): CA 59.917 59.917 57.441 2.476 RESID 27 (S): CB 64.229 64.229 64.768 -0.539 RESID 27 (S): H 8.214 8.214 7.741 0.473 RESID 28 (G): N 111.630 111.630 109.213 2.417 RESID 28 (G): C 174.303 174.303 173.454 0.849 RESID 28 (G): CA 45.500 45.500 44.791 0.709 RESID 28 (G): H 8.592 8.592 8.223 0.369 RESID 29 (D): N 123.552 123.552 123.760 -0.208 RESID 29 (D): HA 4.851 4.851 4.819 0.032 RESID 29 (D): C 176.494 176.494 176.158 0.336 RESID 29 (D): CA 54.312 54.312 53.358 0.954 RESID 29 (D): CB 39.771 39.771 40.233 -0.462 RESID 29 (D): H 8.690 8.690 8.433 0.257 RESID 30 (F): N 122.578 122.578 122.774 -0.196 RESID 30 (F): HA 4.764 4.764 4.824 -0.060 RESID 30 (F): C 175.529 175.529 175.382 0.147 RESID 30 (F): CA 57.493 57.493 56.047 1.446 RESID 30 (F): CB 40.639 40.639 38.674 1.965 RESID 30 (F): H 8.076 8.076 8.072 0.004 RESID 31 (L): N 119.188 119.188 121.942 -2.754 RESID 31 (L): HA 3.302 3.302 3.701 -0.399 RESID 31 (L): C 176.503 176.503 176.970 -0.467 RESID 31 (L): CA 57.940 57.940 56.415 1.525 RESID 31 (L): CB 42.218 42.218 40.671 1.547 RESID 31 (L): H 7.535 7.535 7.564 -0.029 RESID 32 (D): N 112.101 112.101 115.735 -3.634 RESID 32 (D): HA 5.047 5.047 4.662 0.385 RESID 32 (D): C 176.064 176.064 174.899 1.165 RESID 32 (D): CA 53.755 53.755 53.786 -0.031 RESID 32 (D): CB 41.824 41.824 42.279 -0.455 RESID 32 (D): H 8.087 8.087 7.857 0.230 RESID 33 (L): N 122.380 122.380 122.687 -0.307 RESID 33 (L): HA 4.309 4.309 4.228 0.081 RESID 33 (L): C 174.879 174.879 175.959 -1.080 RESID 33 (L): CA 54.566 54.566 54.427 0.139 RESID 33 (L): CB 42.528 42.528 42.150 0.378 RESID 33 (L): H 7.222 7.222 7.149 0.073 RESID 34 (R): N 116.439 116.439 125.466 -9.027 RESID 34 (R): HA 4.725 4.725 4.219 0.506 RESID 34 (R): C 179.778 179.778 176.997 2.781 RESID 34 (R): CA 55.536 55.536 56.853 -1.317 RESID 34 (R): CB 30.173 30.173 30.302 -0.129 RESID 34 (R): H 8.487 8.487 8.174 0.313 RESID 35 (F): N 123.548 123.548 124.032 -0.484 RESID 35 (F): HA 4.385 4.385 4.031 0.354 RESID 35 (F): C 178.776 178.776 177.784 0.992 RESID 35 (F): CA 63.121 63.121 62.812 0.309 RESID 35 (F): CB 37.967 37.967 38.431 -0.464 RESID 35 (F): H 8.455 8.455 7.911 0.544 RESID 36 (E): N 117.380 117.380 116.489 0.891 RESID 36 (E): HA 4.358 4.358 4.115 0.243 RESID 36 (E): C 178.612 178.612 177.370 1.242 RESID 36 (E): CA 59.145 59.145 58.439 0.706 RESID 36 (E): CB 29.301 29.301 28.970 0.331 RESID 36 (E): H 9.560 9.560 8.813 0.747 RESID 37 (D): N 118.596 118.596 120.155 -1.559 RESID 37 (D): HA 4.810 4.810 4.551 0.259 RESID 37 (D): C 177.993 177.993 177.826 0.167 RESID 37 (D): CA 56.474 56.474 55.788 0.686 RESID 37 (D): CB 41.411 41.411 42.068 -0.657 RESID 37 (D): H 7.546 7.546 7.665 -0.119 RESID 38 (I): N 113.080 113.080 113.768 -0.688 RESID 38 (I): HA 4.663 4.663 4.386 0.277 RESID 38 (I): C 176.140 176.140 175.905 0.235 RESID 38 (I): CA 62.038 62.038 60.806 1.232 RESID 38 (I): CB 38.755 38.755 37.125 1.630 RESID 38 (I): H 7.725 7.725 7.858 -0.133 RESID 39 (G): N 107.376 107.376 107.358 0.018 RESID 39 (G): C 174.497 174.497 174.383 0.114 RESID 39 (G): CA 46.580 46.580 45.391 1.190 RESID 39 (G): H 7.736 7.736 7.918 -0.182 RESID 40 (Y): N 121.883 121.883 120.849 1.034 RESID 40 (Y): HA 4.583 4.583 4.669 -0.086 RESID 40 (Y): C 174.479 174.479 174.800 -0.321 RESID 40 (Y): CA 58.153 58.153 58.394 -0.241 RESID 40 (Y): CB 40.535 40.535 38.929 1.606 RESID 40 (Y): H 8.059 8.059 8.601 -0.542 RESID 41 (D): N 124.021 124.021 123.888 0.133 RESID 41 (D): HA 4.739 4.739 4.820 -0.081 RESID 41 (D): C 175.831 175.831 176.999 -1.168 RESID 41 (D): CA 52.669 52.669 54.001 -1.331 RESID 41 (D): CB 42.015 42.015 43.012 -0.997 RESID 41 (D): H 7.992 7.992 8.451 -0.459 RESID 42 (S): N 114.198 114.198 116.113 -1.915 RESID 42 (S): HA 4.272 4.272 4.249 0.023 RESID 42 (S): C 176.102 176.102 176.814 -0.712 RESID 42 (S): CA 60.657 60.657 61.077 -0.420 RESID 42 (S): CB 66.110 66.110 62.870 3.240 RESID 43 (L): N 124.254 124.254 122.068 2.186 RESID 43 (L): HA 4.269 4.269 4.161 0.108 RESID 43 (L): C 179.140 179.140 179.166 -0.026 RESID 43 (L): CA 58.567 58.567 57.316 1.250 RESID 43 (L): CB 41.178 41.178 40.998 0.180 RESID 43 (L): H 7.792 7.792 8.232 -0.440 RESID 44 (A): N 123.473 123.473 121.693 1.780 RESID 44 (A): HA 4.318 4.318 4.152 0.166 RESID 44 (A): C 181.903 181.903 180.133 1.770 RESID 44 (A): CA 55.068 55.068 54.905 0.163 RESID 44 (A): CB 18.556 18.556 18.369 0.187 RESID 44 (A): H 8.140 8.140 8.148 -0.008 RESID 45 (L): N 121.524 121.524 120.339 1.185 RESID 45 (L): HA 3.898 3.898 4.075 -0.177 RESID 45 (L): C 179.040 179.040 178.632 0.408 RESID 45 (L): CA 58.475 58.475 57.569 0.906 RESID 45 (L): CB 41.780 41.780 40.948 0.832 RESID 45 (L): H 8.442 8.442 7.690 0.752 RESID 46 (M): N 119.769 119.769 118.621 1.148 RESID 46 (M): HA 4.265 4.265 3.898 0.367 RESID 46 (M): C 180.609 180.609 178.454 2.155 RESID 46 (M): CA 58.853 58.853 60.087 -1.234 RESID 46 (M): CB 32.119 32.119 31.959 0.160 RESID 46 (M): H 8.234 8.234 7.850 0.384 RESID 47 (E): N 121.097 121.097 119.617 1.480 RESID 47 (E): HA 4.228 4.228 4.058 0.170 RESID 47 (E): C 179.333 179.333 179.248 0.085 RESID 47 (E): CA 59.644 59.644 59.886 -0.242 RESID 47 (E): CB 28.977 28.977 29.487 -0.510 RESID 47 (E): H 8.517 8.517 8.372 0.145 RESID 48 (T): N 118.834 118.834 116.714 2.120 RESID 48 (T): HA 3.961 3.961 4.092 -0.131 RESID 48 (T): C 176.348 176.348 176.419 -0.071 RESID 48 (T): CA 67.842 67.842 66.762 1.080 RESID 48 (T): CB 68.056 68.056 68.708 -0.652 RESID 48 (T): H 8.325 8.325 7.953 0.372 RESID 49 (A): N 123.924 123.924 123.061 0.863 RESID 49 (A): HA 3.926 3.926 4.021 -0.095 RESID 49 (A): C 178.608 178.608 179.360 -0.752 RESID 49 (A): CA 56.247 56.247 55.011 1.236 RESID 49 (A): CB 17.569 17.569 18.087 -0.518 RESID 49 (A): H 8.747 8.747 8.301 0.446 RESID 50 (A): N 119.691 119.691 120.659 -0.968 RESID 50 (A): HA 4.269 4.269 4.305 -0.036 RESID 50 (A): C 181.310 181.310 179.374 1.936 RESID 50 (A): CA 55.422 55.422 54.946 0.476 RESID 50 (A): CB 18.171 18.171 18.404 -0.233 RESID 50 (A): H 8.245 8.245 8.721 -0.476 RESID 51 (R): N 119.913 119.913 117.994 1.919 RESID 51 (R): HA 4.247 4.247 4.133 0.114 RESID 51 (R): C 179.808 179.808 178.180 1.628 RESID 51 (R): CA 59.673 59.673 58.555 1.118 RESID 51 (R): CB 30.539 30.539 29.747 0.792 RESID 51 (R): H 8.129 8.129 7.693 0.436 RESID 52 (L): N 120.624 120.624 119.471 1.153 RESID 52 (L): HA 4.319 4.319 4.265 0.054 RESID 52 (L): C 179.192 179.192 178.724 0.468 RESID 52 (L): CA 58.253 58.253 57.448 0.805 RESID 52 (L): CB 42.812 42.812 41.958 0.854 RESID 52 (L): H 8.423 8.423 7.694 0.729 RESID 53 (E): N 119.779 119.779 120.757 -0.978 RESID 53 (E): HA 4.108 4.108 3.990 0.118 RESID 53 (E): C 179.388 179.388 179.410 -0.022 RESID 53 (E): CA 60.211 60.211 60.252 -0.042 RESID 53 (E): CB 29.143 29.143 29.514 -0.371 RESID 53 (E): H 8.974 8.974 8.880 0.094 RESID 54 (S): N 113.169 113.169 112.984 0.185 RESID 54 (S): HA 4.384 4.384 4.362 0.022 RESID 54 (S): C 176.953 176.953 175.504 1.449 RESID 54 (S): CA 61.279 61.279 61.577 -0.298 RESID 54 (S): CB 63.402 63.402 63.186 0.216 RESID 54 (S): H 8.037 8.037 8.254 -0.217 RESID 55 (R): N 120.851 120.851 119.887 0.964 RESID 55 (R): HA 4.100 4.100 4.185 -0.085 RESID 55 (R): C 177.905 177.905 177.131 0.774 RESID 55 (R): CA 58.949 58.949 58.008 0.941 RESID 55 (R): CB 30.896 30.896 30.696 0.200 RESID 55 (R): H 8.099 8.099 7.451 0.648 RESID 56 (Y): N 113.669 113.669 115.836 -2.167 RESID 56 (Y): HA 4.687 4.687 4.589 0.098 RESID 56 (Y): C 176.069 176.069 175.884 0.185 RESID 56 (Y): CA 59.055 59.055 58.258 0.797 RESID 56 (Y): CB 39.465 39.465 39.833 -0.368 RESID 56 (Y): H 8.158 8.158 8.023 0.135 RESID 57 (G): N 109.856 109.856 109.422 0.434 RESID 57 (G): C 174.642 174.642 174.146 0.496 RESID 57 (G): CA 47.476 47.476 44.994 2.482 RESID 57 (G): H 7.982 7.982 8.347 -0.365 RESID 58 (V): N 112.572 112.572 114.169 -1.597 RESID 58 (V): HA 4.676 4.676 4.670 0.006 RESID 58 (V): C 174.069 174.069 173.370 0.699 RESID 58 (V): CA 59.313 59.313 59.157 0.156 RESID 58 (V): CB 34.744 34.744 34.606 0.138 RESID 58 (V): H 7.497 7.497 7.784 -0.287 RESID 59 (S): N 117.179 117.179 114.257 2.922 RESID 59 (S): HA 4.846 4.846 4.863 -0.017 RESID 59 (S): C 173.699 173.699 173.080 0.619 RESID 59 (S): CA 57.401 57.401 57.369 0.032 RESID 59 (S): CB 64.502 64.502 64.680 -0.178 RESID 59 (S): H 8.489 8.489 8.046 0.443 RESID 60 (I): N 125.858 125.858 127.065 -1.207 RESID 60 (I): HA 4.651 4.651 4.546 0.105 RESID 60 (I): CA 57.694 57.694 58.310 -0.616 RESID 60 (I): CB 40.500 40.500 40.506 -0.006 RESID 60 (I): H 8.222 8.222 9.221 -0.999 RESID 61 (P): HA 4.530 4.530 4.487 0.043 RESID 61 (P): C 177.512 177.512 176.932 0.580 RESID 61 (P): CA 63.561 63.561 62.828 0.733 RESID 61 (P): CB 32.770 32.770 32.387 0.383 RESID 62 (D): N 123.459 123.459 123.182 0.277 RESID 62 (D): HA 4.449 4.449 4.198 0.251 RESID 62 (D): C 177.284 177.284 178.232 -0.948 RESID 62 (D): CA 57.112 57.112 58.250 -1.138 RESID 62 (D): CB 40.740 40.740 40.759 -0.019 RESID 62 (D): H 8.831 8.831 8.758 0.073 RESID 63 (D): N 116.794 116.794 117.294 -0.500 RESID 63 (D): HA 4.529 4.529 4.433 0.096 RESID 63 (D): C 177.294 177.294 177.825 -0.531 RESID 63 (D): CA 54.956 54.956 56.403 -1.446 RESID 63 (D): CB 39.687 39.687 40.778 -1.091 RESID 63 (D): H 8.617 8.617 8.436 0.181 RESID 64 (V): N 119.209 119.209 118.386 0.823 RESID 64 (V): HA 3.812 3.812 3.831 -0.019 RESID 64 (V): C 177.556 177.556 177.304 0.252 RESID 64 (V): CA 65.179 65.179 64.221 0.958 RESID 64 (V): CB 32.413 32.413 31.888 0.525 RESID 64 (V): H 7.407 7.407 7.739 -0.332 RESID 65 (A): N 122.418 122.418 123.557 -1.139 RESID 65 (A): HA 3.987 3.987 4.141 -0.154 RESID 65 (A): C 177.994 177.994 178.386 -0.392 RESID 65 (A): CA 54.842 54.842 55.035 -0.193 RESID 65 (A): CB 18.522 18.522 18.586 -0.064 RESID 65 (A): H 8.246 8.246 7.416 0.830 RESID 66 (G): N 100.378 100.378 103.592 -3.214 RESID 66 (G): C 174.387 174.387 174.165 0.222 RESID 66 (G): CA 46.015 46.015 44.435 1.580 RESID 66 (G): H 8.021 8.021 7.821 0.200 RESID 67 (R): N 116.838 116.838 120.242 -3.404 RESID 67 (R): HA 4.623 4.623 4.508 0.115 RESID 67 (R): C 176.509 176.509 175.641 0.868 RESID 67 (R): CA 55.883 55.883 55.650 0.233 RESID 67 (R): CB 31.911 31.911 31.280 0.631 RESID 67 (R): H 7.483 7.483 7.579 -0.096 RESID 68 (V): N 114.649 114.649 115.546 -0.897 RESID 68 (V): HA 4.468 4.468 4.493 -0.025 RESID 68 (V): C 175.192 175.192 174.628 0.564 RESID 68 (V): CA 61.819 61.819 60.275 1.544 RESID 68 (V): CB 33.624 33.624 33.925 -0.301 RESID 68 (V): H 7.284 7.284 7.407 -0.123 RESID 69 (D): N 120.972 120.972 119.371 1.601 RESID 69 (D): HA 5.264 5.264 4.887 0.377 RESID 69 (D): C 176.970 176.970 175.975 0.995 RESID 69 (D): CA 55.811 55.811 55.649 0.162 RESID 69 (D): CB 44.441 44.441 43.044 1.397 RESID 69 (D): H 9.167 9.167 8.897 0.270 RESID 70 (T): N 108.311 108.311 111.867 -3.556 RESID 70 (T): HA 4.939 4.939 4.723 0.216 RESID 70 (T): CA 57.823 57.823 58.821 -0.998 RESID 70 (T): CB 71.412 71.412 69.671 1.741 RESID 70 (T): H 7.477 7.477 8.653 -1.176 RESID 71 (P): HA 4.235 4.235 4.519 -0.284 RESID 71 (P): C 177.422 177.422 177.564 -0.142 RESID 71 (P): CA 66.002 66.002 65.540 0.462 RESID 71 (P): CB 32.686 32.686 31.514 1.172 RESID 72 (R): N 117.972 117.972 117.256 0.716 RESID 72 (R): HA 3.609 3.609 3.967 -0.358 RESID 72 (R): C 177.616 177.616 178.391 -0.775 RESID 72 (R): CA 60.243 60.243 59.275 0.968 RESID 72 (R): CB 30.524 30.524 29.295 1.229 RESID 72 (R): H 9.016 9.016 7.715 1.301 RESID 73 (E): N 116.790 116.790 120.049 -3.259 RESID 73 (E): HA 4.242 4.242 4.132 0.110 RESID 73 (E): C 180.200 180.200 178.784 1.416 RESID 73 (E): CA 59.226 59.226 58.644 0.582 RESID 73 (E): CB 30.069 30.069 29.430 0.639 RESID 73 (E): H 7.838 7.838 7.820 0.018 RESID 74 (L): N 120.656 120.656 122.203 -1.547 RESID 74 (L): HA 4.313 4.313 4.018 0.295 RESID 74 (L): C 177.023 177.023 178.224 -1.201 RESID 74 (L): CA 58.179 58.179 57.855 0.324 RESID 74 (L): CB 42.292 42.292 42.196 0.096 RESID 74 (L): H 7.703 7.703 7.430 0.273 RESID 75 (L): N 121.434 121.434 119.328 2.106 RESID 75 (L): HA 3.894 3.894 3.962 -0.068 RESID 75 (L): C 178.169 178.169 177.737 0.432 RESID 75 (L): CA 58.562 58.562 57.960 0.602 RESID 75 (L): CB 42.408 42.408 41.680 0.728 RESID 75 (L): H 8.743 8.743 8.270 0.473 RESID 76 (D): N 117.849 117.849 119.550 -1.701 RESID 76 (D): HA 4.488 4.488 4.372 0.116 RESID 76 (D): C 180.127 180.127 178.707 1.420 RESID 76 (D): CA 57.487 57.487 57.459 0.028 RESID 76 (D): CB 40.085 40.085 40.827 -0.742 RESID 76 (D): H 8.711 8.711 7.725 0.986 RESID 77 (L): N 123.252 123.252 120.527 2.725 RESID 77 (L): HA 4.303 4.303 4.026 0.278 RESID 77 (L): C 180.621 180.621 179.055 1.566 RESID 77 (L): CA 58.439 58.439 57.733 0.706 RESID 77 (L): CB 42.905 42.905 41.926 0.979 RESID 77 (L): H 8.009 8.009 7.528 0.481 RESID 78 (I): N 120.216 120.216 120.610 -0.394 RESID 78 (I): HA 3.750 3.750 3.592 0.158 RESID 78 (I): C 177.713 177.713 178.368 -0.655 RESID 78 (I): CA 64.757 64.757 64.434 0.323 RESID 78 (I): CB 37.402 37.402 36.503 0.899 RESID 78 (I): H 8.294 8.294 8.103 0.191 RESID 79 (N): N 118.191 118.191 118.170 0.021 RESID 79 (N): HA 4.912 4.912 4.451 0.461 RESID 79 (N): C 179.524 179.524 178.217 1.307 RESID 79 (N): CA 55.473 55.473 56.064 -0.591 RESID 79 (N): CB 37.331 37.331 37.815 -0.484 RESID 79 (N): H 8.887 8.887 8.544 0.343 RESID 80 (G): N 110.387 110.387 108.232 2.155 RESID 80 (G): C 175.783 175.783 175.403 0.380 RESID 80 (G): CA 47.166 47.166 46.833 0.333 RESID 80 (G): H 8.436 8.436 8.082 0.354 RESID 81 (A): N 124.420 124.420 124.039 0.381 RESID 81 (A): HA 4.460 4.460 4.294 0.166 RESID 81 (A): C 179.892 179.892 179.534 0.358 RESID 81 (A): CA 54.389 54.389 54.201 0.188 RESID 81 (A): CB 18.824 18.824 18.477 0.347 RESID 81 (A): H 7.606 7.606 7.925 -0.319 RESID 82 (L): N 120.239 120.239 120.286 -0.047 RESID 82 (L): HA 4.214 4.214 4.110 0.104 RESID 82 (L): C 178.884 178.884 177.934 0.950 RESID 82 (L): CA 57.098 57.098 56.885 0.213 RESID 82 (L): CB 42.739 42.739 42.007 0.732 RESID 82 (L): H 8.285 8.285 8.031 0.254 RESID 83 (A): N 121.614 121.614 121.281 0.333 RESID 83 (A): HA 4.299 4.299 4.133 0.167 RESID 83 (A): C 178.788 178.788 178.696 0.092 RESID 83 (A): CA 54.049 54.049 54.559 -0.510 RESID 83 (A): CB 18.944 18.944 18.328 0.616 RESID 83 (A): H 7.973 7.973 7.966 0.007 RESID 84 (E): N 117.412 117.412 118.207 -0.795 RESID 84 (E): HA 4.385 4.385 4.288 0.097 RESID 84 (E): C 176.406 176.406 176.874 -0.468 RESID 84 (E): CA 56.872 56.872 56.958 -0.085 RESID 84 (E): CB 29.773 29.773 29.402 0.371 RESID 84 (E): H 7.753 7.753 7.846 -0.093 RESID 85 (A): N 124.256 124.256 120.901 3.355 RESID 85 (A): HA 4.471 4.471 4.390 0.081 RESID 85 (A): C 176.625 176.625 177.020 -0.395 RESID 85 (A): CA 52.679 52.679 52.358 0.321 RESID 85 (A): CB 19.702 19.702 19.951 -0.249 RESID 85 (A): H 7.832 7.832 7.684 0.148 N HA C CA CB H RESID 3 (T): -0.715 0.124 -0.713 0.193 2.187 0.291 RESID 4 (L): -1.121 0.263 0.984 0.006 -0.032 0.237 RESID 5 (L): -1.454 0.273 0.890 -0.030 0.597 1.006 RESID 6 (T): 0.388 0.170 0.206 -0.565 2.347 1.240 RESID 7 (T): 2.240 -0.391 1.014 1.776 -0.112 0.374 RESID 8 (D): -1.326 0.018 1.074 -0.128 0.367 0.687 RESID 9 (D): -0.597 0.101 0.958 0.298 0.215 0.120 RESID 10 (L): 0.825 0.132 -0.781 -0.017 0.017 0.443 RESID 11 (R): 1.397 -0.328 -0.618 1.043 0.980 1.237 RESID 12 (R): -2.747 0.050 -0.152 0.160 0.478 0.101 RESID 13 (A): -1.687 0.187 0.263 0.116 0.189 -0.032 RESID 14 (L): -0.617 0.225 0.521 -0.149 -0.143 0.169 RESID 15 (V): 2.488 0.281 1.168 -0.315 0.721 0.479 RESID 16 (E): 2.222 0.091 0.359 0.091 0.664 0.460 RESID 17 (S): -0.059 -0.011 -1.454 0.158 0.984 0.155 RESID 18 (A): -0.035 0.408 -0.927 -0.838 1.847 0.144 RESID 19 (G): 1.823 ----- -0.584 -0.712 ----- 0.317 RESID 20 (E): 2.133 -0.186 0.966 1.418 -0.016 0.833 RESID 21 (T): -0.001 0.050 1.719 1.501 -0.758 0.868 RESID 22 (D): -1.475 -0.044 0.447 0.290 0.383 -0.076 RESID 23 (G): -1.945 ----- 0.531 0.578 ----- 0.207 RESID 24 (T): -0.375 -0.093 -0.259 2.843 0.274 -0.108 RESID 25 (D): 1.335 -0.066 0.991 0.699 0.243 0.088 RESID 26 (L): -3.831 0.003 1.750 -0.107 0.490 -0.063 RESID 27 (S): -1.414 -0.217 1.611 2.476 -0.539 0.473 RESID 28 (G): 2.417 ----- 0.849 0.709 ----- 0.369 RESID 29 (D): -0.208 0.032 0.336 0.954 -0.462 0.257 RESID 30 (F): -0.196 -0.060 0.147 1.446 1.965 0.004 RESID 31 (L): -2.754 -0.399 -0.467 1.525 1.547 -0.029 RESID 32 (D): -3.634 0.385 1.165 -0.031 -0.455 0.230 RESID 33 (L): -0.307 0.081 -1.080 0.139 0.378 0.073 RESID 34 (R): -9.027 0.506 2.781 -1.317 -0.129 0.313 RESID 35 (F): -0.484 0.354 0.992 0.309 -0.464 0.544 RESID 36 (E): 0.891 0.243 1.242 0.706 0.331 0.747 RESID 37 (D): -1.559 0.259 0.167 0.686 -0.657 -0.119 RESID 38 (I): -0.688 0.277 0.235 1.232 1.630 -0.133 RESID 39 (G): 0.018 ----- 0.114 1.190 ----- -0.182 RESID 40 (Y): 1.034 -0.086 -0.321 -0.241 1.606 -0.542 RESID 41 (D): 0.133 -0.081 -1.168 -1.331 -0.997 -0.459 RESID 42 (S): -1.915 0.023 -0.712 -0.420 3.240 ----- RESID 43 (L): 2.186 0.108 -0.026 1.250 0.180 -0.440 RESID 44 (A): 1.780 0.166 1.770 0.163 0.187 -0.008 RESID 45 (L): 1.185 -0.177 0.408 0.906 0.832 0.752 RESID 46 (M): 1.148 0.367 2.155 -1.234 0.160 0.384 RESID 47 (E): 1.480 0.170 0.085 -0.242 -0.510 0.145 RESID 48 (T): 2.120 -0.131 -0.071 1.080 -0.652 0.372 RESID 49 (A): 0.863 -0.095 -0.752 1.236 -0.518 0.446 RESID 50 (A): -0.968 -0.036 1.936 0.476 -0.233 -0.476 RESID 51 (R): 1.919 0.114 1.628 1.118 0.792 0.436 RESID 52 (L): 1.153 0.054 0.468 0.805 0.854 0.729 RESID 53 (E): -0.978 0.118 -0.022 -0.042 -0.371 0.094 RESID 54 (S): 0.185 0.022 1.449 -0.298 0.216 -0.217 RESID 55 (R): 0.964 -0.085 0.774 0.941 0.200 0.648 RESID 56 (Y): -2.167 0.098 0.185 0.797 -0.368 0.135 RESID 57 (G): 0.434 ----- 0.496 2.482 ----- -0.365 RESID 58 (V): -1.597 0.006 0.699 0.156 0.138 -0.287 RESID 59 (S): 2.922 -0.017 0.619 0.032 -0.178 0.443 RESID 60 (I): -1.207 0.105 ----- -0.616 -0.006 -0.999 RESID 61 (P): ----- 0.043 0.580 0.733 0.383 ----- RESID 62 (D): 0.277 0.251 -0.948 -1.138 -0.019 0.073 RESID 63 (D): -0.500 0.096 -0.531 -1.446 -1.091 0.181 RESID 64 (V): 0.823 -0.019 0.252 0.958 0.525 -0.332 RESID 65 (A): -1.139 -0.154 -0.392 -0.193 -0.064 0.830 RESID 66 (G): -3.214 ----- 0.222 1.580 ----- 0.200 RESID 67 (R): -3.404 0.115 0.868 0.233 0.631 -0.096 RESID 68 (V): -0.897 -0.025 0.564 1.544 -0.301 -0.123 RESID 69 (D): 1.601 0.377 0.995 0.162 1.397 0.270 RESID 70 (T): -3.556 0.216 ----- -0.998 1.741 -1.176 RESID 71 (P): ----- -0.284 -0.142 0.462 1.172 ----- RESID 72 (R): 0.716 -0.358 -0.775 0.968 1.229 1.301 RESID 73 (E): -3.259 0.110 1.416 0.582 0.639 0.018 RESID 74 (L): -1.547 0.295 -1.201 0.324 0.096 0.273 RESID 75 (L): 2.106 -0.068 0.432 0.602 0.728 0.473 RESID 76 (D): -1.701 0.116 1.420 0.028 -0.742 0.986 RESID 77 (L): 2.725 0.278 1.566 0.706 0.979 0.481 RESID 78 (I): -0.394 0.158 -0.655 0.323 0.899 0.191 RESID 79 (N): 0.021 0.461 1.307 -0.591 -0.484 0.343 RESID 80 (G): 2.155 ----- 0.380 0.333 ----- 0.354 RESID 81 (A): 0.381 0.166 0.358 0.188 0.347 -0.319 RESID 82 (L): -0.047 0.104 0.950 0.213 0.732 0.254 RESID 83 (A): 0.333 0.167 0.092 -0.510 0.616 0.007 RESID 84 (E): -0.795 0.097 -0.468 -0.085 0.371 -0.093 RESID 85 (A): 3.355 0.081 -0.395 0.321 -0.249 0.148 DATA CS_STAT_INFO N RMS: 1.969 ppm Count: 81 Average Difference: 0.190 +/- 1.972 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 91 Average Difference: -0.099 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 82 Average Difference: -0.339 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 84 Average Difference: -0.369 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 77 Average Difference: -0.385 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 80 Average Difference: -0.210 +/- 0.448 ppm