For BMRB entry 25508: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 124.493 1.088 RESID 2 (A): HA 4.204 4.204 4.641 -0.437 RESID 2 (A): C 176.764 176.764 176.814 -0.050 RESID 2 (A): CA 52.280 52.280 52.990 -0.710 RESID 2 (A): CB 19.494 19.494 19.633 -0.139 RESID 2 (A): H 8.203 8.203 8.761 -0.558 RESID 3 (R): N 123.058 123.058 117.216 5.842 RESID 3 (R): HA 4.247 4.247 4.547 -0.300 RESID 3 (R): C 174.914 174.914 174.706 0.208 RESID 3 (R): CA 55.678 55.678 54.954 0.724 RESID 3 (R): CB 31.276 31.276 32.781 -1.505 RESID 3 (R): H 8.649 8.649 8.263 0.386 RESID 4 (M): N 125.010 125.010 118.640 6.370 RESID 4 (M): HA 4.966 4.966 4.786 0.180 RESID 4 (M): C 176.144 176.144 175.352 0.792 RESID 4 (M): CA 53.311 53.311 54.631 -1.320 RESID 4 (M): CB 32.120 32.120 33.100 -0.980 RESID 4 (M): H 8.427 8.427 8.448 -0.021 RESID 5 (I): N 117.850 117.850 117.931 -0.081 RESID 5 (I): HA 4.623 4.623 4.625 -0.002 RESID 5 (I): C 174.207 174.207 173.353 0.854 RESID 5 (I): CA 58.353 58.353 58.846 -0.493 RESID 5 (I): CB 42.910 42.910 41.814 1.096 RESID 5 (I): H 8.860 8.860 8.878 -0.018 RESID 6 (H): N 120.378 120.378 118.881 1.497 RESID 6 (H): HA 4.301 4.301 5.088 -0.787 RESID 6 (H): C 173.087 173.087 175.248 -2.161 RESID 6 (H): CA 56.131 56.131 53.969 2.162 RESID 6 (H): CB 28.508 28.508 28.220 0.288 RESID 6 (H): H 8.506 8.506 8.179 0.327 RESID 7 (C): N 131.021 131.021 121.320 9.701 RESID 7 (C): HA 4.154 4.154 4.288 -0.134 RESID 7 (C): C 177.621 177.621 175.941 1.680 RESID 7 (C): CA 61.346 61.346 58.601 2.745 RESID 7 (C): CB 31.004 31.004 27.221 3.783 RESID 7 (C): H 7.873 7.873 7.876 -0.003 RESID 8 (A): N 133.325 133.325 127.873 5.452 RESID 8 (A): HA 4.229 4.229 3.817 0.412 RESID 8 (A): C 178.608 178.608 177.839 0.769 RESID 8 (A): CA 54.478 54.478 54.203 0.275 RESID 8 (A): CB 19.264 19.264 17.940 1.324 RESID 8 (A): H 9.543 9.543 8.048 1.495 RESID 9 (K): N 122.128 122.128 115.291 6.837 RESID 9 (K): CA 56.353 56.353 57.914 -1.561 RESID 9 (K): CB 33.619 33.619 32.383 1.236 RESID 9 (K): H 9.739 9.739 8.356 1.383 RESID 10 (L): HA 4.194 4.194 5.024 -0.830 RESID 10 (L): C 178.870 178.870 176.722 2.148 RESID 10 (L): CA 55.934 55.934 54.795 1.139 RESID 10 (L): CB 42.693 42.693 44.383 -1.690 RESID 11 (G): N 107.385 107.385 105.769 1.616 RESID 11 (G): C 173.268 173.268 173.764 -0.496 RESID 11 (G): CA 46.756 46.756 44.941 1.815 RESID 11 (G): H 8.258 8.258 8.290 -0.032 RESID 12 (K): N 112.456 112.456 119.067 -6.611 RESID 12 (K): HA 4.547 4.547 4.636 -0.089 RESID 12 (K): C 173.822 173.822 174.608 -0.786 RESID 12 (K): CA 53.523 53.523 53.973 -0.450 RESID 12 (K): CB 35.156 35.156 35.455 -0.299 RESID 12 (K): H 6.772 6.772 7.630 -0.858 RESID 13 (E): N 121.058 121.058 119.773 1.285 RESID 13 (E): HA 4.874 4.874 4.662 0.212 RESID 13 (E): C 176.290 176.290 175.474 0.816 RESID 13 (E): CA 56.291 56.291 55.866 0.425 RESID 13 (E): CB 29.827 29.827 30.500 -0.673 RESID 13 (E): H 8.402 8.402 8.600 -0.198 RESID 14 (A): N 127.978 127.978 127.735 0.243 RESID 14 (A): HA 4.514 4.514 4.710 -0.196 RESID 14 (A): C 175.156 175.156 175.301 -0.145 RESID 14 (A): CA 51.437 51.437 50.368 1.069 RESID 14 (A): CB 23.586 23.586 22.382 1.204 RESID 14 (A): H 9.330 9.330 8.532 0.798 RESID 15 (E): N 120.272 120.272 118.155 2.117 RESID 15 (E): HA 4.573 4.573 4.738 -0.165 RESID 15 (E): C 178.292 178.292 176.515 1.777 RESID 15 (E): CA 57.645 57.645 55.302 2.343 RESID 15 (E): CB 30.016 30.016 31.024 -1.008 RESID 15 (E): H 8.560 8.560 8.529 0.031 RESID 16 (G): N 113.246 113.246 109.407 3.839 RESID 16 (G): C 172.877 172.877 174.452 -1.575 RESID 16 (G): CA 44.636 44.636 43.712 0.924 RESID 16 (G): H 9.236 9.236 8.392 0.844 RESID 17 (L): N 120.058 120.058 121.950 -1.892 RESID 17 (L): HA 3.960 3.960 4.150 -0.190 RESID 17 (L): C 177.457 177.457 177.599 -0.142 RESID 17 (L): CA 55.375 55.375 56.596 -1.221 RESID 17 (L): CB 43.355 43.355 42.196 1.159 RESID 17 (L): H 9.482 9.482 8.549 0.933 RESID 18 (D): N 118.600 118.600 117.441 1.159 RESID 18 (D): HA 4.531 4.531 4.198 0.333 RESID 18 (D): C 175.929 175.929 174.074 1.855 RESID 18 (D): CA 56.544 56.544 55.396 1.148 RESID 18 (D): CB 41.655 41.655 39.761 1.894 RESID 18 (D): H 8.848 8.848 8.427 0.421 RESID 19 (F): N 113.195 113.195 116.284 -3.089 RESID 19 (F): CA 55.070 55.070 54.939 0.131 RESID 19 (F): CB 38.588 38.588 42.390 -3.802 RESID 19 (F): H 7.108 7.108 7.486 -0.378 RESID 21 (P): HA 4.357 4.357 4.530 -0.173 RESID 21 (P): C 174.627 174.627 176.146 -1.519 RESID 21 (P): CA 63.914 63.914 64.377 -0.463 RESID 21 (P): CB 31.431 31.431 32.386 -0.955 RESID 22 (L): N 117.643 117.643 117.556 0.087 RESID 22 (L): CA 51.462 51.462 51.954 -0.492 RESID 22 (L): CB 46.011 46.011 45.046 0.965 RESID 22 (L): H 6.788 6.788 7.436 -0.648 RESID 24 (G): N 105.443 105.443 113.475 -8.032 RESID 24 (G): C 175.297 175.297 174.082 1.215 RESID 24 (G): CA 45.381 45.381 44.985 0.396 RESID 24 (G): H 8.367 8.367 7.603 0.764 RESID 25 (E): N 122.031 122.031 120.141 1.890 RESID 25 (E): HA 3.887 3.887 4.258 -0.371 RESID 25 (E): C 179.015 179.015 178.531 0.484 RESID 25 (E): CA 59.283 59.283 58.027 1.256 RESID 25 (E): CB 29.176 29.176 29.829 -0.653 RESID 25 (E): H 8.737 8.737 8.680 0.057 RESID 26 (L): N 120.531 120.531 121.337 -0.806 RESID 26 (L): HA 4.104 4.104 4.057 0.047 RESID 26 (L): C 178.836 178.836 178.901 -0.065 RESID 26 (L): CA 57.981 57.981 57.610 0.371 RESID 26 (L): CB 40.939 40.939 41.634 -0.695 RESID 26 (L): H 8.852 8.852 7.940 0.912 RESID 27 (G): N 102.599 102.599 105.989 -3.390 RESID 27 (G): C 175.874 175.874 175.887 -0.013 RESID 27 (G): CA 48.024 48.024 47.483 0.541 RESID 27 (G): H 6.894 6.894 8.940 -2.046 RESID 28 (K): N 122.738 122.738 121.052 1.686 RESID 28 (K): HA 3.914 3.914 4.451 -0.537 RESID 28 (K): C 177.965 177.965 178.751 -0.786 RESID 28 (K): CA 59.844 59.844 59.090 0.754 RESID 28 (K): CB 32.169 32.169 32.058 0.111 RESID 28 (K): H 7.449 7.449 7.510 -0.061 RESID 29 (R): N 119.988 119.988 116.366 3.622 RESID 29 (R): HA 3.998 3.998 4.339 -0.341 RESID 29 (R): CA 59.876 59.876 57.551 2.325 RESID 29 (R): CB 30.829 30.829 30.186 0.643 RESID 29 (R): H 8.194 8.194 7.964 0.230 RESID 30 (L): N 119.547 119.547 121.736 -2.189 RESID 30 (L): HA 3.849 3.849 4.260 -0.411 RESID 30 (L): C 177.351 177.351 178.554 -1.203 RESID 30 (L): CA 58.068 58.068 58.137 -0.069 RESID 30 (L): CB 41.547 41.547 42.200 -0.653 RESID 30 (L): H 8.333 8.333 8.011 0.322 RESID 31 (Y): N 118.033 118.033 117.434 0.599 RESID 31 (Y): HA 3.895 3.895 4.176 -0.281 RESID 31 (Y): C 178.434 178.434 176.522 1.912 RESID 31 (Y): CA 61.391 61.391 60.388 1.003 RESID 31 (Y): CB 39.083 39.083 37.874 1.209 RESID 31 (Y): H 8.106 8.106 8.483 -0.377 RESID 32 (E): N 117.126 117.126 116.492 0.634 RESID 32 (E): HA 3.926 3.926 3.837 0.089 RESID 32 (E): C 178.370 178.370 175.892 2.478 RESID 32 (E): CA 58.603 58.603 56.453 2.150 RESID 32 (E): CB 30.580 30.580 28.736 1.844 RESID 32 (E): H 8.260 8.260 7.706 0.554 RESID 33 (S): N 108.887 108.887 114.664 -5.777 RESID 33 (S): HA 4.910 4.910 4.455 0.455 RESID 33 (S): C 171.776 171.776 173.757 -1.981 RESID 33 (S): CA 60.399 60.399 59.789 0.610 RESID 33 (S): CB 67.057 67.057 66.006 1.051 RESID 33 (S): H 7.553 7.553 7.351 0.202 RESID 34 (V): N 120.097 120.097 121.521 -1.424 RESID 34 (V): CA 61.287 61.287 61.832 -0.545 RESID 34 (V): CB 34.048 34.048 32.871 1.177 RESID 34 (V): H 8.396 8.396 8.056 0.340 RESID 35 (S): HA 4.107 4.107 5.241 -1.134 RESID 35 (S): C 174.321 174.321 174.655 -0.334 RESID 35 (S): CA 58.771 58.771 56.254 2.517 RESID 35 (S): CB 66.899 66.899 66.973 -0.074 RESID 36 (K): N 119.115 119.115 120.630 -1.515 RESID 36 (K): HA 4.016 4.016 3.992 0.024 RESID 36 (K): C 179.407 179.407 177.851 1.556 RESID 36 (K): CA 60.728 60.728 59.534 1.194 RESID 36 (K): CB 32.746 32.746 32.472 0.274 RESID 36 (K): H 8.562 8.562 8.628 -0.066 RESID 37 (Q): N 118.142 118.142 118.039 0.103 RESID 37 (Q): HA 3.970 3.970 4.351 -0.381 RESID 37 (Q): C 177.580 177.580 177.870 -0.290 RESID 37 (Q): CA 59.134 59.134 57.786 1.348 RESID 37 (Q): CB 28.534 28.534 28.642 -0.107 RESID 37 (Q): H 8.958 8.958 7.577 1.381 RESID 38 (A): N 121.173 121.173 123.254 -2.081 RESID 38 (A): HA 4.409 4.409 4.150 0.259 RESID 38 (A): C 181.081 181.081 178.787 2.294 RESID 38 (A): CA 55.065 55.065 54.550 0.515 RESID 38 (A): CB 19.574 19.574 18.291 1.283 RESID 38 (A): H 8.233 8.233 7.705 0.528 RESID 39 (W): N 121.046 121.046 120.748 0.298 RESID 39 (W): HA 4.898 4.898 4.253 0.645 RESID 39 (W): C 176.886 176.886 177.426 -0.540 RESID 39 (W): CA 60.403 60.403 60.870 -0.467 RESID 39 (W): CB 30.640 30.640 29.382 1.258 RESID 39 (W): H 8.891 8.891 8.512 0.379 RESID 40 (Q): N 117.010 117.010 115.939 1.071 RESID 40 (Q): HA 3.715 3.715 3.923 -0.208 RESID 40 (Q): C 179.512 179.512 178.469 1.043 RESID 40 (Q): CA 59.159 59.159 58.974 0.185 RESID 40 (Q): CB 27.821 27.821 27.950 -0.129 RESID 40 (Q): H 8.541 8.541 7.903 0.638 RESID 41 (D): N 120.036 120.036 120.831 -0.795 RESID 41 (D): HA 4.396 4.396 4.410 -0.014 RESID 41 (D): C 179.637 179.637 177.711 1.926 RESID 41 (D): CA 57.571 57.571 57.224 0.347 RESID 41 (D): CB 40.205 40.205 40.778 -0.573 RESID 41 (D): H 8.119 8.119 7.769 0.350 RESID 42 (W): N 123.295 123.295 121.359 1.936 RESID 42 (W): HA 3.992 3.992 4.212 -0.220 RESID 42 (W): C 176.559 176.559 177.975 -1.416 RESID 42 (W): CA 58.825 58.825 61.042 -2.217 RESID 42 (W): CB 30.101 30.101 29.103 0.998 RESID 42 (W): H 8.015 8.015 7.570 0.445 RESID 43 (L): N 118.444 118.444 118.064 0.380 RESID 43 (L): HA 3.073 3.073 3.833 -0.760 RESID 43 (L): C 180.127 180.127 178.892 1.235 RESID 43 (L): CA 57.710 57.710 57.099 0.611 RESID 43 (L): CB 40.675 40.675 41.021 -0.346 RESID 43 (L): H 8.027 8.027 7.342 0.685 RESID 44 (K): N 117.577 117.577 119.197 -1.620 RESID 44 (K): HA 3.871 3.871 3.821 0.050 RESID 44 (K): C 179.010 179.010 178.814 0.196 RESID 44 (K): CA 59.496 59.496 60.123 -0.627 RESID 44 (K): CB 32.301 32.301 32.076 0.225 RESID 44 (K): H 7.065 7.065 7.305 -0.240 RESID 45 (Q): N 120.755 120.755 117.682 3.073 RESID 45 (Q): HA 3.834 3.834 3.867 -0.033 RESID 45 (Q): C 177.807 177.807 178.101 -0.294 RESID 45 (Q): CA 57.760 57.760 58.605 -0.845 RESID 45 (Q): CB 27.623 27.623 27.933 -0.310 RESID 45 (Q): H 7.033 7.033 7.600 -0.567 RESID 46 (Q): N 120.768 120.768 120.226 0.542 RESID 46 (Q): HA 3.065 3.065 3.664 -0.599 RESID 46 (Q): C 177.167 177.167 178.446 -1.279 RESID 46 (Q): CA 59.136 59.136 59.299 -0.163 RESID 46 (Q): CB 28.416 28.416 28.351 0.065 RESID 46 (Q): H 8.346 8.346 7.558 0.788 RESID 47 (T): N 114.925 114.925 116.635 -1.710 RESID 47 (T): HA 3.690 3.690 3.912 -0.222 RESID 47 (T): C 175.615 175.615 176.522 -0.907 RESID 47 (T): CA 66.804 66.804 66.564 0.240 RESID 47 (T): CB 68.895 68.895 68.690 0.205 RESID 47 (T): H 7.629 7.629 7.589 0.040 RESID 48 (M): N 120.050 120.050 121.104 -1.054 RESID 48 (M): HA 4.117 4.117 4.053 0.064 RESID 48 (M): C 177.928 177.928 178.360 -0.432 RESID 48 (M): CA 59.041 59.041 58.863 0.178 RESID 48 (M): CB 31.985 31.985 31.976 0.010 RESID 48 (M): H 7.077 7.077 7.616 -0.539 RESID 49 (L): N 120.156 120.156 119.783 0.373 RESID 49 (L): HA 3.991 3.991 4.161 -0.170 RESID 49 (L): C 180.284 180.284 179.563 0.721 RESID 49 (L): CA 58.157 58.157 58.054 0.103 RESID 49 (L): CB 42.723 42.723 41.246 1.477 RESID 49 (L): H 7.982 7.982 8.507 -0.525 RESID 50 (I): N 119.987 119.987 120.058 -0.071 RESID 50 (I): HA 3.487 3.487 3.482 0.005 RESID 50 (I): C 178.074 178.074 177.743 0.331 RESID 50 (I): CA 65.734 65.734 65.584 0.150 RESID 50 (I): CB 38.622 38.622 37.546 1.076 RESID 50 (I): H 8.275 8.275 7.853 0.422 RESID 51 (N): N 117.331 117.331 116.460 0.871 RESID 51 (N): HA 4.493 4.493 4.475 0.018 RESID 51 (N): C 178.621 178.621 176.619 2.002 RESID 51 (N): CA 55.787 55.787 56.001 -0.214 RESID 51 (N): CB 38.273 38.273 39.197 -0.924 RESID 51 (N): H 7.902 7.902 8.244 -0.342 RESID 52 (E): N 120.128 120.128 119.232 0.896 RESID 52 (E): HA 4.006 4.006 4.167 -0.161 RESID 52 (E): C 177.628 177.628 177.868 -0.240 RESID 52 (E): CA 59.034 59.034 58.463 0.571 RESID 52 (E): CB 29.714 29.714 29.893 -0.179 RESID 52 (E): H 8.958 8.958 8.072 0.886 RESID 53 (N): N 112.872 112.872 114.048 -1.176 RESID 53 (N): HA 4.666 4.666 4.731 -0.065 RESID 53 (N): C 173.022 173.022 174.371 -1.349 RESID 53 (N): CA 53.416 53.416 53.407 0.009 RESID 53 (N): CB 38.938 38.938 40.354 -1.416 RESID 53 (N): H 7.535 7.535 8.041 -0.506 RESID 54 (R): N 118.579 118.579 116.092 2.487 RESID 54 (R): HA 3.975 3.975 4.007 -0.032 RESID 54 (R): C 176.170 176.170 175.667 0.503 RESID 54 (R): CA 56.615 56.615 56.469 0.146 RESID 54 (R): CB 27.180 27.180 26.926 0.254 RESID 54 (R): H 7.696 7.696 7.691 0.005 RESID 55 (L): N 116.705 116.705 118.020 -1.315 RESID 55 (L): HA 4.097 4.097 4.122 -0.025 RESID 55 (L): C 176.242 176.242 177.535 -1.293 RESID 55 (L): CA 55.099 55.099 54.547 0.552 RESID 55 (L): CB 42.694 42.694 42.639 0.055 RESID 55 (L): H 7.927 7.927 7.546 0.381 RESID 56 (N): N 120.616 120.616 118.170 2.446 RESID 56 (N): HA 4.708 4.708 4.890 -0.182 RESID 56 (N): C 176.058 176.058 175.656 0.402 RESID 56 (N): CA 51.440 51.440 52.057 -0.617 RESID 56 (N): CB 38.554 38.554 38.747 -0.193 RESID 56 (N): H 8.530 8.530 8.487 0.043 RESID 57 (M): N 121.659 121.659 123.068 -1.409 RESID 57 (M): HA 4.341 4.341 4.024 0.317 RESID 57 (M): C 176.694 176.694 177.266 -0.572 RESID 57 (M): CA 55.717 55.717 58.816 -3.099 RESID 57 (M): CB 30.266 30.266 32.492 -2.226 RESID 57 (M): H 8.628 8.628 8.294 0.334 RESID 58 (A): N 120.515 120.515 119.606 0.909 RESID 58 (A): HA 4.267 4.267 4.140 0.127 RESID 58 (A): C 177.625 177.625 177.922 -0.297 RESID 58 (A): CA 52.643 52.643 53.545 -0.902 RESID 58 (A): CB 18.667 18.667 18.658 0.009 RESID 58 (A): H 7.988 7.988 7.939 0.049 RESID 59 (D): N 121.926 121.926 116.903 5.023 RESID 59 (D): CA 50.871 50.871 51.889 -1.018 RESID 59 (D): CB 42.450 42.450 41.770 0.680 RESID 59 (D): H 8.024 8.024 7.686 0.338 RESID 60 (P): HA 4.186 4.186 4.376 -0.190 RESID 60 (P): C 179.232 179.232 178.151 1.081 RESID 60 (P): CA 65.347 65.347 64.522 0.825 RESID 60 (P): CB 32.399 32.399 32.314 0.085 RESID 61 (R): N 117.390 117.390 118.267 -0.877 RESID 61 (R): HA 4.107 4.107 4.123 -0.016 RESID 61 (R): C 179.817 179.817 178.180 1.637 RESID 61 (R): CA 59.098 59.098 58.993 0.105 RESID 61 (R): CB 29.670 29.670 29.013 0.657 RESID 61 (R): H 8.597 8.597 8.635 -0.038 RESID 62 (A): N 124.172 124.172 120.187 3.985 RESID 62 (A): HA 4.201 4.201 4.291 -0.090 RESID 62 (A): C 179.726 179.726 179.485 0.241 RESID 62 (A): CA 55.011 55.011 54.344 0.667 RESID 62 (A): CB 19.251 19.251 18.666 0.585 RESID 62 (A): H 7.597 7.597 7.716 -0.119 RESID 63 (R): N 116.483 116.483 118.479 -1.996 RESID 63 (R): HA 3.985 3.985 4.251 -0.266 RESID 63 (R): C 179.234 179.234 178.606 0.628 RESID 63 (R): CA 60.029 60.029 58.529 1.500 RESID 63 (R): CB 29.806 29.806 30.399 -0.593 RESID 63 (R): H 7.640 7.640 7.742 -0.102 RESID 64 (Q): N 119.143 119.143 119.714 -0.571 RESID 64 (Q): HA 4.095 4.095 4.163 -0.068 RESID 64 (Q): C 178.261 178.261 177.670 0.591 RESID 64 (Q): CA 59.183 59.183 58.707 0.476 RESID 64 (Q): CB 28.266 28.266 29.031 -0.765 RESID 64 (Q): H 8.114 8.114 8.581 -0.467 RESID 65 (Y): N 121.413 121.413 119.087 2.326 RESID 65 (Y): HA 4.321 4.321 4.316 0.005 RESID 65 (Y): C 180.478 180.478 177.702 2.776 RESID 65 (Y): CA 61.407 61.407 60.950 0.457 RESID 65 (Y): CB 37.831 37.831 38.663 -0.832 RESID 65 (Y): H 7.929 7.929 7.682 0.247 RESID 66 (L): N 119.499 119.499 119.923 -0.424 RESID 66 (L): HA 3.870 3.870 3.889 -0.019 RESID 66 (L): C 180.847 180.847 178.956 1.891 RESID 66 (L): CA 57.959 57.959 57.025 0.934 RESID 66 (L): CB 41.522 41.522 42.006 -0.484 RESID 66 (L): H 8.328 8.328 7.696 0.632 RESID 67 (M): N 122.316 122.316 117.803 4.513 RESID 67 (M): HA 4.100 4.100 4.272 -0.172 RESID 67 (M): C 178.402 178.402 177.680 0.722 RESID 67 (M): CA 59.693 59.693 58.996 0.697 RESID 67 (M): CB 32.202 32.202 32.338 -0.136 RESID 67 (M): H 8.480 8.480 7.688 0.792 RESID 68 (K): N 120.460 120.460 116.907 3.553 RESID 68 (K): HA 4.160 4.160 4.188 -0.028 RESID 68 (K): C 179.963 179.963 178.895 1.068 RESID 68 (K): CA 58.857 58.857 58.399 0.458 RESID 68 (K): CB 31.276 31.276 31.940 -0.664 RESID 68 (K): H 8.024 8.024 7.571 0.453 RESID 69 (Q): N 117.834 117.834 117.102 0.732 RESID 69 (Q): HA 3.858 3.858 4.363 -0.505 RESID 69 (Q): C 178.013 178.013 177.578 0.435 RESID 69 (Q): CA 58.097 58.097 57.340 0.757 RESID 69 (Q): CB 27.601 27.601 28.492 -0.891 RESID 69 (Q): H 8.281 8.281 8.087 0.194 RESID 70 (T): N 119.066 119.066 115.469 3.597 RESID 70 (T): HA 2.666 2.666 4.367 -1.701 RESID 70 (T): C 175.189 175.189 175.505 -0.316 RESID 70 (T): CA 66.732 66.732 65.933 0.799 RESID 70 (T): CB 68.451 68.451 68.938 -0.487 RESID 70 (T): H 8.245 8.245 7.791 0.454 RESID 71 (E): N 121.112 121.112 121.792 -0.680 RESID 71 (E): HA 3.873 3.873 4.197 -0.324 RESID 71 (E): C 177.903 177.903 177.865 0.038 RESID 71 (E): CA 60.325 60.325 58.905 1.420 RESID 71 (E): CB 30.065 30.065 29.772 0.293 RESID 71 (E): H 7.872 7.872 7.968 -0.096 RESID 72 (K): N 118.112 118.112 118.766 -0.654 RESID 72 (K): HA 3.853 3.853 4.068 -0.215 RESID 72 (K): C 178.447 178.447 178.750 -0.303 RESID 72 (K): CA 59.199 59.199 58.829 0.370 RESID 72 (K): CB 32.705 32.705 31.987 0.718 RESID 72 (K): H 7.932 7.932 7.627 0.305 RESID 73 (Y): N 119.703 119.703 120.298 -0.595 RESID 73 (Y): HA 3.704 3.704 4.277 -0.573 RESID 73 (Y): C 176.953 176.953 177.163 -0.210 RESID 73 (Y): CA 61.540 61.540 60.420 1.120 RESID 73 (Y): CB 38.266 38.266 38.280 -0.014 RESID 73 (Y): H 7.800 7.800 7.711 0.089 RESID 74 (F): N 111.749 111.749 118.020 -6.271 RESID 74 (F): HA 3.886 3.886 4.044 -0.158 RESID 74 (F): C 176.300 176.300 177.597 -1.297 RESID 74 (F): CA 61.784 61.784 59.957 1.827 RESID 74 (F): CB 39.690 39.690 39.551 0.139 RESID 74 (F): H 7.139 7.139 7.473 -0.334 RESID 75 (F): N 114.845 114.845 118.342 -3.497 RESID 75 (F): HA 5.009 5.009 4.173 0.836 RESID 75 (F): C 176.448 176.448 176.558 -0.110 RESID 75 (F): CA 56.575 56.575 58.343 -1.768 RESID 75 (F): CB 40.353 40.353 37.828 2.525 RESID 75 (F): H 8.275 8.275 7.464 0.811 RESID 76 (G): N 109.977 109.977 108.322 1.655 RESID 76 (G): C 173.602 173.602 174.479 -0.877 RESID 76 (G): CA 45.375 45.375 45.478 -0.103 RESID 76 (G): H 7.836 7.836 7.659 0.177 RESID 77 (E): N 120.068 120.068 122.233 -2.165 RESID 77 (E): HA 4.259 4.259 3.920 0.339 RESID 77 (E): C 176.925 176.925 177.677 -0.752 RESID 77 (E): CA 56.647 56.647 57.539 -0.892 RESID 77 (E): CB 30.694 30.694 29.755 0.939 RESID 77 (E): H 8.445 8.445 8.388 0.057 RESID 78 (G): N 110.135 110.135 110.399 -0.264 RESID 78 (G): C 174.241 174.241 172.965 1.276 RESID 78 (G): CA 45.368 45.368 44.901 0.467 RESID 78 (G): H 8.457 8.457 7.758 0.699 RESID 79 (A): N 123.773 123.773 126.259 -2.486 RESID 79 (A): HA 4.208 4.208 4.645 -0.437 RESID 79 (A): C 177.657 177.657 175.221 2.436 RESID 79 (A): CA 52.782 52.782 51.693 1.089 RESID 79 (A): CB 19.145 19.145 21.186 -2.041 RESID 79 (A): H 8.195 8.195 7.929 0.266 RESID 80 (D): N 118.833 118.833 121.468 -2.635 RESID 80 (D): HA 4.473 4.473 4.837 -0.364 RESID 80 (D): C 176.374 176.374 174.358 2.016 RESID 80 (D): CA 54.383 54.383 53.490 0.893 RESID 80 (D): CB 40.940 40.940 43.169 -2.229 RESID 80 (D): H 8.347 8.347 8.374 -0.027 RESID 81 (Q): N 120.376 120.376 118.791 1.585 RESID 81 (Q): HA 4.225 4.225 4.566 -0.341 RESID 81 (Q): C 176.029 176.029 173.966 2.063 RESID 81 (Q): CA 55.969 55.969 54.494 1.475 RESID 81 (Q): CB 29.242 29.242 30.831 -1.589 RESID 81 (Q): H 8.188 8.188 8.390 -0.202 RESID 82 (A): N 124.734 124.734 124.802 -0.068 RESID 82 (A): HA 4.271 4.271 4.879 -0.608 RESID 82 (A): C 178.011 178.011 177.006 1.005 RESID 82 (A): CA 52.680 52.680 51.457 1.223 RESID 82 (A): CB 19.023 19.023 18.404 0.619 RESID 82 (A): H 8.307 8.307 8.592 -0.285 RESID 83 (S): N 114.999 114.999 117.830 -2.831 RESID 83 (S): HA 4.368 4.368 4.521 -0.153 RESID 83 (S): C 175.141 175.141 173.125 2.016 RESID 83 (S): CA 58.843 58.843 58.071 0.772 RESID 83 (S): CB 63.849 63.849 63.854 -0.005 RESID 83 (S): H 8.269 8.269 8.653 -0.384 RESID 84 (G): N 110.722 110.722 108.784 1.938 RESID 84 (G): C 173.457 173.457 172.342 1.115 RESID 84 (G): CA 45.168 45.168 44.608 0.560 RESID 84 (G): H 8.324 8.324 8.109 0.215 RESID 85 (Y): N 121.054 121.054 119.527 1.527 RESID 85 (Y): HA 4.395 4.395 4.749 -0.354 RESID 85 (Y): C 174.866 174.866 175.029 -0.163 RESID 85 (Y): CA 58.433 58.433 57.252 1.181 RESID 85 (Y): CB 38.856 38.856 40.742 -1.886 RESID 85 (Y): H 7.982 7.982 8.137 -0.155 RESID 86 (V): N 127.973 127.973 123.912 4.061 RESID 86 (V): CA 58.815 58.815 58.914 -0.099 RESID 86 (V): CB 33.360 33.360 32.929 0.430 RESID 86 (V): H 7.734 7.734 8.593 -0.859 RESID 88 (P): HA 4.320 4.320 4.416 -0.096 RESID 88 (P): C 176.654 176.654 176.147 0.507 RESID 88 (P): CA 62.735 62.735 62.879 -0.144 RESID 88 (P): CB 32.007 32.007 32.228 -0.221 RESID 89 (A): N 124.497 124.497 120.223 4.274 RESID 89 (A): HA 4.213 4.213 4.581 -0.368 RESID 89 (A): C 177.739 177.739 176.140 1.599 RESID 89 (A): CA 52.564 52.564 51.843 0.721 RESID 89 (A): CB 19.103 19.103 20.487 -1.384 RESID 89 (A): H 8.332 8.332 8.003 0.329 RESID 90 (Q): N 119.712 119.712 118.714 0.998 RESID 90 (Q): HA 4.301 4.301 4.928 -0.627 RESID 90 (Q): C 175.302 175.302 176.300 -0.998 RESID 90 (Q): CA 55.717 55.717 56.160 -0.443 RESID 90 (Q): CB 29.764 29.764 30.635 -0.871 RESID 90 (Q): H 8.338 8.338 10.150 -1.812 N HA C CA CB H RESID 3 (R): 5.842 -0.300 0.208 0.724 -1.505 0.386 RESID 4 (M): 6.370 0.180 0.792 -1.320 -0.980 -0.021 RESID 5 (I): -0.081 -0.002 0.854 -0.493 1.096 -0.018 RESID 6 (H): 1.497 -0.787 -2.161 2.162 0.288 0.327 RESID 7 (C): 9.701 -0.134 1.680 2.745 3.783 -0.003 RESID 8 (A): 5.452 0.412 0.769 0.275 1.324 1.495 RESID 9 (K): 6.837 ----- ----- -1.561 1.236 1.383 RESID 10 (L): ----- -0.830 2.148 1.139 -1.690 ----- RESID 11 (G): 1.616 ----- -0.496 1.815 ----- -0.032 RESID 12 (K): -6.611 -0.089 -0.786 -0.450 -0.299 -0.858 RESID 13 (E): 1.285 0.212 0.816 0.425 -0.673 -0.198 RESID 14 (A): 0.243 -0.196 -0.145 1.069 1.204 0.798 RESID 15 (E): 2.117 -0.165 1.777 2.343 -1.008 0.031 RESID 16 (G): 3.839 ----- -1.575 0.924 ----- 0.844 RESID 17 (L): -1.892 -0.190 -0.142 -1.221 1.159 0.933 RESID 18 (D): 1.159 0.333 1.855 1.148 1.894 0.421 RESID 19 (F): -3.089 ----- ----- 0.131 -3.802 -0.378 RESID 21 (P): ----- -0.173 -1.519 -0.463 -0.955 ----- RESID 22 (L): 0.087 ----- ----- -0.492 0.965 -0.648 RESID 24 (G): -8.032 ----- 1.215 0.396 ----- 0.764 RESID 25 (E): 1.890 -0.371 0.484 1.256 -0.653 0.057 RESID 26 (L): -0.806 0.047 -0.065 0.371 -0.695 0.912 RESID 27 (G): -3.390 ----- -0.013 0.541 ----- -2.046 RESID 28 (K): 1.686 -0.537 -0.786 0.754 0.111 -0.061 RESID 29 (R): 3.622 -0.341 ----- 2.325 0.643 0.230 RESID 30 (L): -2.189 -0.411 -1.203 -0.069 -0.653 0.322 RESID 31 (Y): 0.599 -0.281 1.912 1.003 1.209 -0.377 RESID 32 (E): 0.634 0.089 2.478 2.150 1.844 0.554 RESID 33 (S): -5.777 0.455 -1.981 0.610 1.051 0.202 RESID 34 (V): -1.424 ----- ----- -0.545 1.177 0.340 RESID 35 (S): ----- -1.134 -0.334 2.517 -0.074 ----- RESID 36 (K): -1.515 0.024 1.556 1.194 0.274 -0.066 RESID 37 (Q): 0.103 -0.381 -0.290 1.348 -0.107 1.381 RESID 38 (A): -2.081 0.259 2.294 0.515 1.283 0.528 RESID 39 (W): 0.298 0.645 -0.540 -0.467 1.258 0.379 RESID 40 (Q): 1.071 -0.208 1.043 0.185 -0.129 0.638 RESID 41 (D): -0.795 -0.014 1.926 0.347 -0.573 0.350 RESID 42 (W): 1.936 -0.220 -1.416 -2.217 0.998 0.445 RESID 43 (L): 0.380 -0.760 1.235 0.611 -0.346 0.685 RESID 44 (K): -1.620 0.050 0.196 -0.627 0.225 -0.240 RESID 45 (Q): 3.073 -0.033 -0.294 -0.845 -0.310 -0.567 RESID 46 (Q): 0.542 -0.599 -1.279 -0.163 0.065 0.788 RESID 47 (T): -1.710 -0.222 -0.907 0.240 0.205 0.040 RESID 48 (M): -1.054 0.064 -0.432 0.178 0.010 -0.539 RESID 49 (L): 0.373 -0.170 0.721 0.103 1.477 -0.525 RESID 50 (I): -0.071 0.005 0.331 0.150 1.076 0.422 RESID 51 (N): 0.871 0.018 2.002 -0.214 -0.924 -0.342 RESID 52 (E): 0.896 -0.161 -0.240 0.571 -0.179 0.886 RESID 53 (N): -1.176 -0.065 -1.349 0.009 -1.416 -0.506 RESID 54 (R): 2.487 -0.032 0.503 0.146 0.254 0.005 RESID 55 (L): -1.315 -0.025 -1.293 0.552 0.055 0.381 RESID 56 (N): 2.446 -0.182 0.402 -0.617 -0.193 0.043 RESID 57 (M): -1.409 0.317 -0.572 -3.099 -2.226 0.334 RESID 58 (A): 0.909 0.127 -0.297 -0.902 0.009 0.049 RESID 59 (D): 5.023 ----- ----- -1.018 0.680 0.338 RESID 60 (P): ----- -0.190 1.081 0.825 0.085 ----- RESID 61 (R): -0.877 -0.016 1.637 0.105 0.657 -0.038 RESID 62 (A): 3.985 -0.090 0.241 0.667 0.585 -0.119 RESID 63 (R): -1.996 -0.266 0.628 1.500 -0.593 -0.102 RESID 64 (Q): -0.571 -0.068 0.591 0.476 -0.765 -0.467 RESID 65 (Y): 2.326 0.005 2.776 0.457 -0.832 0.247 RESID 66 (L): -0.424 -0.019 1.891 0.934 -0.484 0.632 RESID 67 (M): 4.513 -0.172 0.722 0.697 -0.136 0.792 RESID 68 (K): 3.553 -0.028 1.068 0.458 -0.664 0.453 RESID 69 (Q): 0.732 -0.505 0.435 0.757 -0.891 0.194 RESID 70 (T): 3.597 -1.701 -0.316 0.799 -0.487 0.454 RESID 71 (E): -0.680 -0.324 0.038 1.420 0.293 -0.096 RESID 72 (K): -0.654 -0.215 -0.303 0.370 0.718 0.305 RESID 73 (Y): -0.595 -0.573 -0.210 1.120 -0.014 0.089 RESID 74 (F): -6.271 -0.158 -1.297 1.827 0.139 -0.334 RESID 75 (F): -3.497 0.836 -0.110 -1.768 2.525 0.811 RESID 76 (G): 1.655 ----- -0.877 -0.103 ----- 0.177 RESID 77 (E): -2.165 0.339 -0.752 -0.892 0.939 0.057 RESID 78 (G): -0.264 ----- 1.276 0.467 ----- 0.699 RESID 79 (A): -2.486 -0.437 2.436 1.089 -2.041 0.266 RESID 80 (D): -2.635 -0.364 2.016 0.893 -2.229 -0.027 RESID 81 (Q): 1.585 -0.341 2.063 1.475 -1.589 -0.202 RESID 82 (A): -0.068 -0.608 1.005 1.223 0.619 -0.285 RESID 83 (S): -2.831 -0.153 2.016 0.772 -0.005 -0.384 RESID 84 (G): 1.938 ----- 1.115 0.560 ----- 0.215 RESID 85 (Y): 1.527 -0.354 -0.163 1.181 -1.886 -0.155 RESID 86 (V): 4.061 ----- ----- -0.099 0.430 -0.859 RESID 88 (P): ----- -0.096 0.507 -0.144 -0.221 ----- RESID 89 (A): 4.274 -0.368 1.599 0.721 -1.384 0.329 RESID 90 (Q): 0.998 -0.627 -0.998 -0.443 -0.871 -1.812 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 81 Average Difference: -0.477 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 84 Average Difference: 0.155 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 79 Average Difference: -0.369 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 86 Average Difference: -0.382 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 79 Average Difference: 0.010 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 81 Average Difference: -0.130 +/- 0.591 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 128.454 -2.873 RESID 2 (A): HA 4.204 4.204 4.213 -0.009 RESID 2 (A): C 176.764 176.764 177.379 -0.615 RESID 2 (A): CA 52.280 52.280 53.474 -1.194 RESID 2 (A): CB 19.494 19.494 19.527 -0.033 RESID 2 (A): H 8.203 8.203 8.630 -0.427 RESID 3 (R): N 123.058 123.058 115.972 7.086 RESID 3 (R): HA 4.247 4.247 4.575 -0.328 RESID 3 (R): C 174.914 174.914 174.490 0.424 RESID 3 (R): CA 55.678 55.678 54.982 0.696 RESID 3 (R): CB 31.276 31.276 33.262 -1.986 RESID 3 (R): H 8.649 8.649 8.197 0.452 RESID 4 (M): N 125.010 125.010 118.088 6.922 RESID 4 (M): HA 4.966 4.966 4.910 0.056 RESID 4 (M): C 176.144 176.144 174.808 1.336 RESID 4 (M): CA 53.311 53.311 54.624 -1.313 RESID 4 (M): CB 32.120 32.120 33.734 -1.614 RESID 4 (M): H 8.427 8.427 8.384 0.043 RESID 5 (I): N 117.850 117.850 117.542 0.308 RESID 5 (I): HA 4.623 4.623 4.618 0.005 RESID 5 (I): C 174.207 174.207 173.591 0.616 RESID 5 (I): CA 58.353 58.353 59.062 -0.709 RESID 5 (I): CB 42.910 42.910 42.076 0.834 RESID 5 (I): H 8.860 8.860 8.781 0.079 RESID 6 (H): N 120.378 120.378 118.955 1.423 RESID 6 (H): HA 4.301 4.301 5.057 -0.756 RESID 6 (H): C 173.087 173.087 175.262 -2.175 RESID 6 (H): CA 56.131 56.131 53.999 2.132 RESID 6 (H): CB 28.508 28.508 28.234 0.274 RESID 6 (H): H 8.506 8.506 8.112 0.394 RESID 7 (C): N 131.021 131.021 121.562 9.459 RESID 7 (C): HA 4.154 4.154 4.121 0.033 RESID 7 (C): C 177.621 177.621 175.899 1.722 RESID 7 (C): CA 61.346 61.346 58.673 2.673 RESID 7 (C): CB 31.004 31.004 27.035 3.969 RESID 7 (C): H 7.873 7.873 7.899 -0.026 RESID 8 (A): N 133.325 133.325 128.453 4.872 RESID 8 (A): HA 4.229 4.229 3.888 0.341 RESID 8 (A): C 178.608 178.608 177.606 1.002 RESID 8 (A): CA 54.478 54.478 53.735 0.743 RESID 8 (A): CB 19.264 19.264 17.379 1.885 RESID 8 (A): H 9.543 9.543 7.858 1.685 RESID 9 (K): N 122.128 122.128 116.226 5.902 RESID 9 (K): CA 56.353 56.353 57.647 -1.294 RESID 9 (K): CB 33.619 33.619 32.331 1.288 RESID 9 (K): H 9.739 9.739 8.193 1.546 RESID 10 (L): HA 4.194 4.194 4.530 -0.336 RESID 10 (L): C 178.870 178.870 177.508 1.362 RESID 10 (L): CA 55.934 55.934 54.856 1.078 RESID 10 (L): CB 42.693 42.693 44.281 -1.588 RESID 11 (G): N 107.385 107.385 106.198 1.187 RESID 11 (G): C 173.268 173.268 173.578 -0.310 RESID 11 (G): CA 46.756 46.756 44.914 1.842 RESID 11 (G): H 8.258 8.258 8.359 -0.101 RESID 12 (K): N 112.456 112.456 119.053 -6.597 RESID 12 (K): HA 4.547 4.547 4.639 -0.092 RESID 12 (K): C 173.822 173.822 174.592 -0.770 RESID 12 (K): CA 53.523 53.523 54.018 -0.495 RESID 12 (K): CB 35.156 35.156 35.500 -0.344 RESID 12 (K): H 6.772 6.772 7.651 -0.879 RESID 13 (E): N 121.058 121.058 119.776 1.282 RESID 13 (E): HA 4.874 4.874 4.643 0.231 RESID 13 (E): C 176.290 176.290 175.491 0.799 RESID 13 (E): CA 56.291 56.291 55.880 0.411 RESID 13 (E): CB 29.827 29.827 30.486 -0.659 RESID 13 (E): H 8.402 8.402 8.603 -0.201 RESID 14 (A): N 127.978 127.978 127.857 0.121 RESID 14 (A): HA 4.514 4.514 4.674 -0.160 RESID 14 (A): C 175.156 175.156 175.536 -0.380 RESID 14 (A): CA 51.437 51.437 50.481 0.956 RESID 14 (A): CB 23.586 23.586 22.221 1.365 RESID 14 (A): H 9.330 9.330 8.562 0.768 RESID 15 (E): N 120.272 120.272 118.485 1.787 RESID 15 (E): HA 4.573 4.573 4.792 -0.219 RESID 15 (E): C 178.292 178.292 176.785 1.507 RESID 15 (E): CA 57.645 57.645 55.167 2.478 RESID 15 (E): CB 30.016 30.016 30.665 -0.649 RESID 15 (E): H 8.560 8.560 8.539 0.021 RESID 16 (G): N 113.246 113.246 110.300 2.946 RESID 16 (G): C 172.877 172.877 174.594 -1.717 RESID 16 (G): CA 44.636 44.636 44.448 0.188 RESID 16 (G): H 9.236 9.236 8.598 0.638 RESID 17 (L): N 120.058 120.058 122.554 -2.496 RESID 17 (L): HA 3.960 3.960 4.174 -0.214 RESID 17 (L): C 177.457 177.457 177.681 -0.224 RESID 17 (L): CA 55.375 55.375 56.395 -1.020 RESID 17 (L): CB 43.355 43.355 42.380 0.975 RESID 17 (L): H 9.482 9.482 8.623 0.859 RESID 18 (D): N 118.600 118.600 117.138 1.462 RESID 18 (D): HA 4.531 4.531 4.261 0.270 RESID 18 (D): C 175.929 175.929 174.582 1.347 RESID 18 (D): CA 56.544 56.544 55.517 1.027 RESID 18 (D): CB 41.655 41.655 39.739 1.916 RESID 18 (D): H 8.848 8.848 8.510 0.338 RESID 19 (F): N 113.195 113.195 116.491 -3.296 RESID 19 (F): CA 55.070 55.070 54.600 0.470 RESID 19 (F): CB 38.588 38.588 41.366 -2.778 RESID 19 (F): H 7.108 7.108 7.381 -0.273 RESID 21 (P): HA 4.357 4.357 4.668 -0.311 RESID 21 (P): C 174.627 174.627 176.695 -2.068 RESID 21 (P): CA 63.914 63.914 64.548 -0.634 RESID 21 (P): CB 31.431 31.431 32.472 -1.041 RESID 22 (L): N 117.643 117.643 118.887 -1.244 RESID 22 (L): CA 51.462 51.462 51.834 -0.372 RESID 22 (L): CB 46.011 46.011 42.925 3.086 RESID 22 (L): H 6.788 6.788 7.717 -0.929 RESID 24 (G): N 105.443 105.443 111.886 -6.443 RESID 24 (G): C 175.297 175.297 174.908 0.389 RESID 24 (G): CA 45.381 45.381 44.524 0.857 RESID 24 (G): H 8.367 8.367 7.795 0.572 RESID 25 (E): N 122.031 122.031 120.161 1.870 RESID 25 (E): HA 3.887 3.887 4.204 -0.317 RESID 25 (E): C 179.015 179.015 178.272 0.743 RESID 25 (E): CA 59.283 59.283 58.203 1.079 RESID 25 (E): CB 29.176 29.176 29.752 -0.576 RESID 25 (E): H 8.737 8.737 8.672 0.065 RESID 26 (L): N 120.531 120.531 120.686 -0.155 RESID 26 (L): HA 4.104 4.104 4.025 0.079 RESID 26 (L): C 178.836 178.836 178.510 0.326 RESID 26 (L): CA 57.981 57.981 58.113 -0.132 RESID 26 (L): CB 40.939 40.939 41.427 -0.488 RESID 26 (L): H 8.852 8.852 8.038 0.814 RESID 27 (G): N 102.599 102.599 105.342 -2.743 RESID 27 (G): C 175.874 175.874 176.075 -0.201 RESID 27 (G): CA 48.024 48.024 47.334 0.689 RESID 27 (G): H 6.894 6.894 8.689 -1.795 RESID 28 (K): N 122.738 122.738 120.531 2.207 RESID 28 (K): HA 3.914 3.914 4.372 -0.458 RESID 28 (K): C 177.965 177.965 179.072 -1.107 RESID 28 (K): CA 59.844 59.844 59.495 0.350 RESID 28 (K): CB 32.169 32.169 32.357 -0.188 RESID 28 (K): H 7.449 7.449 7.721 -0.272 RESID 29 (R): N 119.988 119.988 116.154 3.834 RESID 29 (R): HA 3.998 3.998 4.322 -0.324 RESID 29 (R): CA 59.876 59.876 57.399 2.477 RESID 29 (R): CB 30.829 30.829 30.461 0.368 RESID 29 (R): H 8.194 8.194 7.647 0.547 RESID 30 (L): N 119.547 119.547 119.631 -0.084 RESID 30 (L): HA 3.849 3.849 4.220 -0.371 RESID 30 (L): C 177.351 177.351 178.722 -1.371 RESID 30 (L): CA 58.068 58.068 57.599 0.469 RESID 30 (L): CB 41.547 41.547 42.629 -1.082 RESID 30 (L): H 8.333 8.333 7.843 0.490 RESID 31 (Y): N 118.033 118.033 116.929 1.104 RESID 31 (Y): HA 3.895 3.895 4.451 -0.556 RESID 31 (Y): C 178.434 178.434 176.569 1.865 RESID 31 (Y): CA 61.391 61.391 58.994 2.397 RESID 31 (Y): CB 39.083 39.083 38.449 0.634 RESID 31 (Y): H 8.106 8.106 8.320 -0.214 RESID 32 (E): N 117.126 117.126 117.280 -0.154 RESID 32 (E): HA 3.926 3.926 3.870 0.056 RESID 32 (E): C 178.370 178.370 176.693 1.677 RESID 32 (E): CA 58.603 58.603 57.005 1.598 RESID 32 (E): CB 30.580 30.580 28.660 1.919 RESID 32 (E): H 8.260 8.260 7.514 0.746 RESID 33 (S): N 108.887 108.887 113.484 -4.597 RESID 33 (S): HA 4.910 4.910 4.550 0.360 RESID 33 (S): C 171.776 171.776 173.412 -1.636 RESID 33 (S): CA 60.399 60.399 59.257 1.142 RESID 33 (S): CB 67.057 67.057 66.214 0.843 RESID 33 (S): H 7.553 7.553 7.196 0.357 RESID 34 (V): N 120.097 120.097 122.032 -1.935 RESID 34 (V): CA 61.287 61.287 61.207 0.080 RESID 34 (V): CB 34.048 34.048 31.965 2.083 RESID 34 (V): H 8.396 8.396 7.978 0.418 RESID 35 (S): HA 4.107 4.107 4.853 -0.746 RESID 35 (S): C 174.321 174.321 175.316 -0.995 RESID 35 (S): CA 58.771 58.771 56.875 1.896 RESID 35 (S): CB 66.899 66.899 65.413 1.486 RESID 36 (K): N 119.115 119.115 121.406 -2.291 RESID 36 (K): HA 4.016 4.016 4.036 -0.020 RESID 36 (K): C 179.407 179.407 178.650 0.757 RESID 36 (K): CA 60.728 60.728 59.847 0.881 RESID 36 (K): CB 32.746 32.746 32.530 0.216 RESID 36 (K): H 8.562 8.562 8.183 0.379 RESID 37 (Q): N 118.142 118.142 118.693 -0.551 RESID 37 (Q): HA 3.970 3.970 4.175 -0.205 RESID 37 (Q): C 177.580 177.580 177.913 -0.333 RESID 37 (Q): CA 59.134 59.134 58.585 0.549 RESID 37 (Q): CB 28.534 28.534 27.955 0.579 RESID 37 (Q): H 8.958 8.958 8.411 0.547 RESID 38 (A): N 121.173 121.173 120.679 0.494 RESID 38 (A): HA 4.409 4.409 4.234 0.175 RESID 38 (A): C 181.081 181.081 178.339 2.742 RESID 38 (A): CA 55.065 55.065 53.355 1.710 RESID 38 (A): CB 19.574 19.574 18.109 1.465 RESID 38 (A): H 8.233 8.233 8.177 0.056 RESID 39 (W): N 121.046 121.046 120.439 0.607 RESID 39 (W): HA 4.898 4.898 4.322 0.576 RESID 39 (W): C 176.886 176.886 177.316 -0.430 RESID 39 (W): CA 60.403 60.403 60.562 -0.159 RESID 39 (W): CB 30.640 30.640 29.618 1.022 RESID 39 (W): H 8.891 8.891 7.976 0.915 RESID 40 (Q): N 117.010 117.010 116.499 0.511 RESID 40 (Q): HA 3.715 3.715 3.989 -0.274 RESID 40 (Q): C 179.512 179.512 178.658 0.854 RESID 40 (Q): CA 59.159 59.159 58.944 0.215 RESID 40 (Q): CB 27.821 27.821 27.770 0.051 RESID 40 (Q): H 8.541 8.541 7.584 0.957 RESID 41 (D): N 120.036 120.036 121.239 -1.203 RESID 41 (D): HA 4.396 4.396 4.411 -0.015 RESID 41 (D): C 179.637 179.637 177.608 2.029 RESID 41 (D): CA 57.571 57.571 56.911 0.660 RESID 41 (D): CB 40.205 40.205 40.511 -0.306 RESID 41 (D): H 8.119 8.119 7.800 0.319 RESID 42 (W): N 123.295 123.295 119.693 3.602 RESID 42 (W): HA 3.992 3.992 4.258 -0.266 RESID 42 (W): C 176.559 176.559 177.058 -0.499 RESID 42 (W): CA 58.825 58.825 59.044 -0.219 RESID 42 (W): CB 30.101 30.101 29.547 0.554 RESID 42 (W): H 8.015 8.015 7.541 0.474 RESID 43 (L): N 118.444 118.444 117.063 1.381 RESID 43 (L): HA 3.073 3.073 3.645 -0.572 RESID 43 (L): C 180.127 180.127 178.487 1.640 RESID 43 (L): CA 57.710 57.710 56.025 1.685 RESID 43 (L): CB 40.675 40.675 41.057 -0.382 RESID 43 (L): H 8.027 8.027 7.569 0.458 RESID 44 (K): N 117.577 117.577 120.954 -3.377 RESID 44 (K): HA 3.871 3.871 3.978 -0.107 RESID 44 (K): C 179.010 179.010 178.367 0.643 RESID 44 (K): CA 59.496 59.496 58.705 0.791 RESID 44 (K): CB 32.301 32.301 32.092 0.209 RESID 44 (K): H 7.065 7.065 7.349 -0.284 RESID 45 (Q): N 120.755 120.755 117.623 3.132 RESID 45 (Q): HA 3.834 3.834 3.997 -0.163 RESID 45 (Q): C 177.807 177.807 177.987 -0.180 RESID 45 (Q): CA 57.760 57.760 58.499 -0.739 RESID 45 (Q): CB 27.623 27.623 28.011 -0.388 RESID 45 (Q): H 7.033 7.033 7.762 -0.729 RESID 46 (Q): N 120.768 120.768 120.191 0.577 RESID 46 (Q): HA 3.065 3.065 3.661 -0.596 RESID 46 (Q): C 177.167 177.167 178.108 -0.941 RESID 46 (Q): CA 59.136 59.136 59.159 -0.023 RESID 46 (Q): CB 28.416 28.416 28.245 0.171 RESID 46 (Q): H 8.346 8.346 7.542 0.804 RESID 47 (T): N 114.925 114.925 115.395 -0.470 RESID 47 (T): HA 3.690 3.690 4.027 -0.337 RESID 47 (T): C 175.615 175.615 176.374 -0.759 RESID 47 (T): CA 66.804 66.804 66.199 0.605 RESID 47 (T): CB 68.895 68.895 68.652 0.243 RESID 47 (T): H 7.629 7.629 7.336 0.293 RESID 48 (M): N 120.050 120.050 120.762 -0.712 RESID 48 (M): HA 4.117 4.117 4.182 -0.065 RESID 48 (M): C 177.928 177.928 178.134 -0.206 RESID 48 (M): CA 59.041 59.041 59.184 -0.143 RESID 48 (M): CB 31.985 31.985 32.628 -0.643 RESID 48 (M): H 7.077 7.077 7.652 -0.575 RESID 49 (L): N 120.156 120.156 120.791 -0.635 RESID 49 (L): HA 3.991 3.991 4.246 -0.255 RESID 49 (L): C 180.284 180.284 178.935 1.349 RESID 49 (L): CA 58.157 58.157 57.903 0.254 RESID 49 (L): CB 42.723 42.723 42.515 0.208 RESID 49 (L): H 7.982 7.982 7.914 0.068 RESID 50 (I): N 119.987 119.987 120.288 -0.301 RESID 50 (I): HA 3.487 3.487 3.500 -0.013 RESID 50 (I): C 178.074 178.074 177.511 0.563 RESID 50 (I): CA 65.734 65.734 65.831 -0.097 RESID 50 (I): CB 38.622 38.622 37.587 1.035 RESID 50 (I): H 8.275 8.275 7.982 0.293 RESID 51 (N): N 117.331 117.331 115.601 1.730 RESID 51 (N): HA 4.493 4.493 4.449 0.044 RESID 51 (N): C 178.621 178.621 176.196 2.425 RESID 51 (N): CA 55.787 55.787 56.109 -0.322 RESID 51 (N): CB 38.273 38.273 38.852 -0.579 RESID 51 (N): H 7.902 7.902 7.890 0.012 RESID 52 (E): N 120.128 120.128 119.736 0.392 RESID 52 (E): HA 4.006 4.006 4.091 -0.085 RESID 52 (E): C 177.628 177.628 178.272 -0.644 RESID 52 (E): CA 59.034 59.034 58.932 0.102 RESID 52 (E): CB 29.714 29.714 30.267 -0.553 RESID 52 (E): H 8.958 8.958 7.654 1.304 RESID 53 (N): N 112.872 112.872 116.022 -3.150 RESID 53 (N): HA 4.666 4.666 4.538 0.128 RESID 53 (N): C 173.022 173.022 175.125 -2.103 RESID 53 (N): CA 53.416 53.416 54.672 -1.256 RESID 53 (N): CB 38.938 38.938 39.051 -0.113 RESID 53 (N): H 7.535 7.535 8.126 -0.591 RESID 54 (R): N 118.579 118.579 113.852 4.727 RESID 54 (R): HA 3.975 3.975 4.029 -0.054 RESID 54 (R): C 176.170 176.170 175.480 0.690 RESID 54 (R): CA 56.615 56.615 56.297 0.318 RESID 54 (R): CB 27.180 27.180 27.026 0.155 RESID 54 (R): H 7.696 7.696 7.451 0.245 RESID 55 (L): N 116.705 116.705 118.574 -1.869 RESID 55 (L): HA 4.097 4.097 4.245 -0.148 RESID 55 (L): C 176.242 176.242 177.277 -1.035 RESID 55 (L): CA 55.099 55.099 54.428 0.671 RESID 55 (L): CB 42.694 42.694 42.204 0.490 RESID 55 (L): H 7.927 7.927 7.781 0.146 RESID 56 (N): N 120.616 120.616 118.495 2.121 RESID 56 (N): HA 4.708 4.708 4.946 -0.238 RESID 56 (N): C 176.058 176.058 175.491 0.567 RESID 56 (N): CA 51.440 51.440 51.544 -0.104 RESID 56 (N): CB 38.554 38.554 37.979 0.575 RESID 56 (N): H 8.530 8.530 8.497 0.033 RESID 57 (M): N 121.659 121.659 122.891 -1.232 RESID 57 (M): HA 4.341 4.341 4.063 0.278 RESID 57 (M): C 176.694 176.694 177.083 -0.389 RESID 57 (M): CA 55.717 55.717 58.838 -3.121 RESID 57 (M): CB 30.266 30.266 32.343 -2.077 RESID 57 (M): H 8.628 8.628 8.709 -0.081 RESID 58 (A): N 120.515 120.515 119.949 0.566 RESID 58 (A): HA 4.267 4.267 4.130 0.137 RESID 58 (A): C 177.625 177.625 178.195 -0.570 RESID 58 (A): CA 52.643 52.643 53.365 -0.722 RESID 58 (A): CB 18.667 18.667 18.824 -0.157 RESID 58 (A): H 7.988 7.988 7.767 0.221 RESID 59 (D): N 121.926 121.926 118.123 3.803 RESID 59 (D): CA 50.871 50.871 51.986 -1.115 RESID 59 (D): CB 42.450 42.450 41.969 0.481 RESID 59 (D): H 8.024 8.024 7.769 0.255 RESID 60 (P): HA 4.186 4.186 4.358 -0.172 RESID 60 (P): C 179.232 179.232 178.110 1.122 RESID 60 (P): CA 65.347 65.347 64.382 0.965 RESID 60 (P): CB 32.399 32.399 32.409 -0.010 RESID 61 (R): N 117.390 117.390 118.873 -1.483 RESID 61 (R): HA 4.107 4.107 4.110 -0.003 RESID 61 (R): C 179.817 179.817 178.232 1.585 RESID 61 (R): CA 59.098 59.098 59.088 0.010 RESID 61 (R): CB 29.670 29.670 29.003 0.667 RESID 61 (R): H 8.597 8.597 8.573 0.024 RESID 62 (A): N 124.172 124.172 120.478 3.694 RESID 62 (A): HA 4.201 4.201 4.282 -0.081 RESID 62 (A): C 179.726 179.726 179.868 -0.142 RESID 62 (A): CA 55.011 55.011 54.604 0.407 RESID 62 (A): CB 19.251 19.251 18.482 0.769 RESID 62 (A): H 7.597 7.597 7.685 -0.088 RESID 63 (R): N 116.483 116.483 117.821 -1.338 RESID 63 (R): HA 3.985 3.985 4.218 -0.233 RESID 63 (R): C 179.234 179.234 178.912 0.322 RESID 63 (R): CA 60.029 60.029 58.941 1.089 RESID 63 (R): CB 29.806 29.806 30.239 -0.433 RESID 63 (R): H 7.640 7.640 7.854 -0.214 RESID 64 (Q): N 119.143 119.143 118.952 0.191 RESID 64 (Q): HA 4.095 4.095 4.269 -0.174 RESID 64 (Q): C 178.261 178.261 176.513 1.748 RESID 64 (Q): CA 59.183 59.183 57.110 2.073 RESID 64 (Q): CB 28.266 28.266 28.727 -0.461 RESID 64 (Q): H 8.114 8.114 8.280 -0.166 RESID 65 (Y): N 121.413 121.413 120.210 1.203 RESID 65 (Y): HA 4.321 4.321 4.381 -0.060 RESID 65 (Y): C 180.478 180.478 177.814 2.664 RESID 65 (Y): CA 61.407 61.407 60.541 0.867 RESID 65 (Y): CB 37.831 37.831 38.861 -1.030 RESID 65 (Y): H 7.929 7.929 7.656 0.273 RESID 66 (L): N 119.499 119.499 120.476 -0.977 RESID 66 (L): HA 3.870 3.870 3.845 0.025 RESID 66 (L): C 180.847 180.847 178.859 1.988 RESID 66 (L): CA 57.959 57.959 57.826 0.133 RESID 66 (L): CB 41.522 41.522 41.852 -0.330 RESID 66 (L): H 8.328 8.328 8.246 0.082 RESID 67 (M): N 122.316 122.316 117.355 4.961 RESID 67 (M): HA 4.100 4.100 4.100 0.000 RESID 67 (M): C 178.402 178.402 177.831 0.571 RESID 67 (M): CA 59.693 59.693 59.013 0.680 RESID 67 (M): CB 32.202 32.202 32.439 -0.237 RESID 67 (M): H 8.480 8.480 7.949 0.531 RESID 68 (K): N 120.460 120.460 116.876 3.584 RESID 68 (K): HA 4.160 4.160 4.170 -0.010 RESID 68 (K): C 179.963 179.963 179.007 0.956 RESID 68 (K): CA 58.857 58.857 58.305 0.552 RESID 68 (K): CB 31.276 31.276 31.826 -0.550 RESID 68 (K): H 8.024 8.024 7.531 0.493 RESID 69 (Q): N 117.834 117.834 117.241 0.593 RESID 69 (Q): HA 3.858 3.858 4.350 -0.492 RESID 69 (Q): C 178.013 178.013 177.302 0.711 RESID 69 (Q): CA 58.097 58.097 57.296 0.801 RESID 69 (Q): CB 27.601 27.601 28.386 -0.785 RESID 69 (Q): H 8.281 8.281 7.938 0.343 RESID 70 (T): N 119.066 119.066 115.801 3.265 RESID 70 (T): HA 2.666 2.666 4.121 -1.455 RESID 70 (T): C 175.189 175.189 175.537 -0.348 RESID 70 (T): CA 66.732 66.732 65.127 1.605 RESID 70 (T): CB 68.451 68.451 68.522 -0.071 RESID 70 (T): H 8.245 8.245 7.652 0.593 RESID 71 (E): N 121.112 121.112 122.197 -1.085 RESID 71 (E): HA 3.873 3.873 4.143 -0.270 RESID 71 (E): C 177.903 177.903 178.588 -0.685 RESID 71 (E): CA 60.325 60.325 59.615 0.710 RESID 71 (E): CB 30.065 30.065 29.724 0.341 RESID 71 (E): H 7.872 7.872 8.115 -0.243 RESID 72 (K): N 118.112 118.112 118.737 -0.625 RESID 72 (K): HA 3.853 3.853 4.172 -0.319 RESID 72 (K): C 178.447 178.447 179.070 -0.623 RESID 72 (K): CA 59.199 59.199 58.824 0.375 RESID 72 (K): CB 32.705 32.705 32.049 0.656 RESID 72 (K): H 7.932 7.932 7.748 0.184 RESID 73 (Y): N 119.703 119.703 119.418 0.285 RESID 73 (Y): HA 3.704 3.704 4.210 -0.506 RESID 73 (Y): C 176.953 176.953 177.434 -0.481 RESID 73 (Y): CA 61.540 61.540 60.969 0.570 RESID 73 (Y): CB 38.266 38.266 38.334 -0.068 RESID 73 (Y): H 7.800 7.800 7.800 0.000 RESID 74 (F): N 111.749 111.749 118.027 -6.278 RESID 74 (F): HA 3.886 3.886 4.167 -0.281 RESID 74 (F): C 176.300 176.300 177.113 -0.813 RESID 74 (F): CA 61.784 61.784 59.009 2.775 RESID 74 (F): CB 39.690 39.690 39.806 -0.116 RESID 74 (F): H 7.139 7.139 7.431 -0.292 RESID 75 (F): N 114.845 114.845 117.001 -2.156 RESID 75 (F): HA 5.009 5.009 4.025 0.984 RESID 75 (F): C 176.448 176.448 176.770 -0.322 RESID 75 (F): CA 56.575 56.575 58.067 -1.492 RESID 75 (F): CB 40.353 40.353 38.543 1.810 RESID 75 (F): H 8.275 8.275 7.353 0.922 RESID 76 (G): N 109.977 109.977 107.119 2.858 RESID 76 (G): C 173.602 173.602 175.422 -1.820 RESID 76 (G): CA 45.375 45.375 45.924 -0.549 RESID 76 (G): H 7.836 7.836 7.788 0.048 RESID 77 (E): N 120.068 120.068 118.314 1.754 RESID 77 (E): HA 4.259 4.259 4.012 0.247 RESID 77 (E): C 176.925 176.925 177.104 -0.179 RESID 77 (E): CA 56.647 56.647 57.725 -1.078 RESID 77 (E): CB 30.694 30.694 29.347 1.347 RESID 77 (E): H 8.445 8.445 8.420 0.025 RESID 78 (G): N 110.135 110.135 107.405 2.730 RESID 78 (G): C 174.241 174.241 173.770 0.471 RESID 78 (G): CA 45.368 45.368 44.478 0.890 RESID 78 (G): H 8.457 8.457 7.914 0.543 RESID 79 (A): N 123.773 123.773 126.117 -2.344 RESID 79 (A): HA 4.208 4.208 4.261 -0.053 RESID 79 (A): C 177.657 177.657 175.830 1.827 RESID 79 (A): CA 52.782 52.782 53.284 -0.502 RESID 79 (A): CB 19.145 19.145 18.741 0.404 RESID 79 (A): H 8.195 8.195 8.156 0.039 RESID 80 (D): N 118.833 118.833 119.554 -0.721 RESID 80 (D): HA 4.473 4.473 4.697 -0.224 RESID 80 (D): C 176.374 176.374 174.360 2.014 RESID 80 (D): CA 54.383 54.383 53.385 0.998 RESID 80 (D): CB 40.940 40.940 42.549 -1.609 RESID 80 (D): H 8.347 8.347 7.935 0.412 RESID 81 (Q): N 120.376 120.376 120.781 -0.405 RESID 81 (Q): HA 4.225 4.225 4.871 -0.646 RESID 81 (Q): C 176.029 176.029 174.061 1.968 RESID 81 (Q): CA 55.969 55.969 54.500 1.469 RESID 81 (Q): CB 29.242 29.242 31.248 -2.006 RESID 81 (Q): H 8.188 8.188 8.629 -0.441 RESID 82 (A): N 124.734 124.734 122.872 1.862 RESID 82 (A): HA 4.271 4.271 4.719 -0.448 RESID 82 (A): C 178.011 178.011 175.744 2.267 RESID 82 (A): CA 52.680 52.680 52.229 0.451 RESID 82 (A): CB 19.023 19.023 20.376 -1.353 RESID 82 (A): H 8.307 8.307 8.617 -0.310 RESID 83 (S): N 114.999 114.999 119.338 -4.339 RESID 83 (S): HA 4.368 4.368 4.783 -0.415 RESID 83 (S): C 175.141 175.141 173.401 1.740 RESID 83 (S): CA 58.843 58.843 57.820 1.023 RESID 83 (S): CB 63.849 63.849 64.829 -0.980 RESID 83 (S): H 8.269 8.269 8.826 -0.557 RESID 84 (G): N 110.722 110.722 109.441 1.281 RESID 84 (G): C 173.457 173.457 172.972 0.485 RESID 84 (G): CA 45.168 45.168 45.131 0.037 RESID 84 (G): H 8.324 8.324 8.148 0.176 RESID 85 (Y): N 121.054 121.054 121.580 -0.526 RESID 85 (Y): HA 4.395 4.395 4.370 0.024 RESID 85 (Y): C 174.866 174.866 176.961 -2.095 RESID 85 (Y): CA 58.433 58.433 57.988 0.445 RESID 85 (Y): CB 38.856 38.856 39.560 -0.704 RESID 85 (Y): H 7.982 7.982 8.350 -0.368 RESID 86 (V): N 127.973 127.973 118.445 9.528 RESID 86 (V): CA 58.815 58.815 61.046 -2.231 RESID 86 (V): CB 33.360 33.360 31.058 2.302 RESID 86 (V): H 7.734 7.734 7.503 0.231 RESID 88 (P): HA 4.320 4.320 4.458 -0.138 RESID 88 (P): C 176.654 176.654 175.731 0.923 RESID 88 (P): CA 62.735 62.735 62.634 0.101 RESID 88 (P): CB 32.007 32.007 32.470 -0.463 RESID 89 (A): N 124.497 124.497 122.218 2.279 RESID 89 (A): HA 4.213 4.213 4.644 -0.431 RESID 89 (A): C 177.739 177.739 176.635 1.104 RESID 89 (A): CA 52.564 52.564 51.693 0.871 RESID 89 (A): CB 19.103 19.103 19.617 -0.514 RESID 89 (A): H 8.332 8.332 8.278 0.054 RESID 90 (Q): N 119.712 119.712 120.603 -0.891 RESID 90 (Q): HA 4.301 4.301 4.779 -0.478 RESID 90 (Q): C 175.302 175.302 176.098 -0.796 RESID 90 (Q): CA 55.717 55.717 55.260 0.457 RESID 90 (Q): CB 29.764 29.764 29.990 -0.226 RESID 90 (Q): H 8.338 8.338 8.832 -0.494 N HA C CA CB H RESID 3 (R): 7.086 -0.328 0.424 0.696 -1.986 0.452 RESID 4 (M): 6.922 0.056 1.336 -1.313 -1.614 0.043 RESID 5 (I): 0.308 0.005 0.616 -0.709 0.834 0.079 RESID 6 (H): 1.423 -0.756 -2.175 2.132 0.274 0.394 RESID 7 (C): 9.459 0.033 1.722 2.673 3.969 -0.026 RESID 8 (A): 4.872 0.341 1.002 0.743 1.885 1.685 RESID 9 (K): 5.902 ----- ----- -1.294 1.288 1.546 RESID 10 (L): ----- -0.336 1.362 1.078 -1.588 ----- RESID 11 (G): 1.187 ----- -0.310 1.842 ----- -0.101 RESID 12 (K): -6.597 -0.092 -0.770 -0.495 -0.344 -0.879 RESID 13 (E): 1.282 0.231 0.799 0.411 -0.659 -0.201 RESID 14 (A): 0.121 -0.160 -0.380 0.956 1.365 0.768 RESID 15 (E): 1.787 -0.219 1.507 2.478 -0.649 0.021 RESID 16 (G): 2.946 ----- -1.717 0.188 ----- 0.638 RESID 17 (L): -2.496 -0.214 -0.224 -1.020 0.975 0.859 RESID 18 (D): 1.462 0.270 1.347 1.027 1.916 0.338 RESID 19 (F): -3.296 ----- ----- 0.470 -2.778 -0.273 RESID 21 (P): ----- -0.311 -2.068 -0.634 -1.041 ----- RESID 22 (L): -1.244 ----- ----- -0.372 3.086 -0.929 RESID 24 (G): -6.443 ----- 0.389 0.857 ----- 0.572 RESID 25 (E): 1.870 -0.317 0.743 1.079 -0.576 0.065 RESID 26 (L): -0.155 0.079 0.326 -0.132 -0.488 0.814 RESID 27 (G): -2.743 ----- -0.201 0.689 ----- -1.795 RESID 28 (K): 2.207 -0.458 -1.107 0.350 -0.188 -0.272 RESID 29 (R): 3.834 -0.324 ----- 2.477 0.368 0.547 RESID 30 (L): -0.084 -0.371 -1.371 0.469 -1.082 0.490 RESID 31 (Y): 1.104 -0.556 1.865 2.397 0.634 -0.214 RESID 32 (E): -0.154 0.056 1.677 1.598 1.919 0.746 RESID 33 (S): -4.597 0.360 -1.636 1.142 0.843 0.357 RESID 34 (V): -1.935 ----- ----- 0.080 2.083 0.418 RESID 35 (S): ----- -0.746 -0.995 1.896 1.486 ----- RESID 36 (K): -2.291 -0.020 0.757 0.881 0.216 0.379 RESID 37 (Q): -0.551 -0.205 -0.333 0.549 0.579 0.547 RESID 38 (A): 0.494 0.175 2.742 1.710 1.465 0.056 RESID 39 (W): 0.607 0.576 -0.430 -0.159 1.022 0.915 RESID 40 (Q): 0.511 -0.274 0.854 0.215 0.051 0.957 RESID 41 (D): -1.203 -0.015 2.029 0.660 -0.306 0.319 RESID 42 (W): 3.602 -0.266 -0.499 -0.219 0.554 0.474 RESID 43 (L): 1.381 -0.572 1.640 1.685 -0.382 0.458 RESID 44 (K): -3.377 -0.107 0.643 0.791 0.209 -0.284 RESID 45 (Q): 3.132 -0.163 -0.180 -0.739 -0.388 -0.729 RESID 46 (Q): 0.577 -0.596 -0.941 -0.023 0.171 0.804 RESID 47 (T): -0.470 -0.337 -0.759 0.605 0.243 0.293 RESID 48 (M): -0.712 -0.065 -0.206 -0.143 -0.643 -0.575 RESID 49 (L): -0.635 -0.255 1.349 0.254 0.208 0.068 RESID 50 (I): -0.301 -0.013 0.563 -0.097 1.035 0.293 RESID 51 (N): 1.730 0.044 2.425 -0.322 -0.579 0.012 RESID 52 (E): 0.392 -0.085 -0.644 0.102 -0.553 1.304 RESID 53 (N): -3.150 0.128 -2.103 -1.256 -0.113 -0.591 RESID 54 (R): 4.727 -0.054 0.690 0.318 0.155 0.245 RESID 55 (L): -1.869 -0.148 -1.035 0.671 0.490 0.146 RESID 56 (N): 2.121 -0.238 0.567 -0.104 0.575 0.033 RESID 57 (M): -1.232 0.278 -0.389 -3.121 -2.077 -0.081 RESID 58 (A): 0.566 0.137 -0.570 -0.722 -0.157 0.221 RESID 59 (D): 3.803 ----- ----- -1.115 0.481 0.255 RESID 60 (P): ----- -0.172 1.122 0.965 -0.010 ----- RESID 61 (R): -1.483 -0.003 1.585 0.010 0.667 0.024 RESID 62 (A): 3.694 -0.081 -0.142 0.407 0.769 -0.088 RESID 63 (R): -1.338 -0.233 0.322 1.089 -0.433 -0.214 RESID 64 (Q): 0.191 -0.174 1.748 2.073 -0.461 -0.166 RESID 65 (Y): 1.203 -0.060 2.664 0.867 -1.030 0.273 RESID 66 (L): -0.977 0.025 1.988 0.133 -0.330 0.082 RESID 67 (M): 4.961 0.000 0.571 0.680 -0.237 0.531 RESID 68 (K): 3.584 -0.010 0.956 0.552 -0.550 0.493 RESID 69 (Q): 0.593 -0.492 0.711 0.801 -0.785 0.343 RESID 70 (T): 3.265 -1.455 -0.348 1.605 -0.071 0.593 RESID 71 (E): -1.085 -0.270 -0.685 0.710 0.341 -0.243 RESID 72 (K): -0.625 -0.319 -0.623 0.375 0.656 0.184 RESID 73 (Y): 0.285 -0.506 -0.481 0.570 -0.068 0.000 RESID 74 (F): -6.278 -0.281 -0.813 2.775 -0.116 -0.292 RESID 75 (F): -2.156 0.984 -0.322 -1.492 1.810 0.922 RESID 76 (G): 2.858 ----- -1.820 -0.549 ----- 0.048 RESID 77 (E): 1.754 0.247 -0.179 -1.078 1.347 0.025 RESID 78 (G): 2.730 ----- 0.471 0.890 ----- 0.543 RESID 79 (A): -2.344 -0.053 1.827 -0.502 0.404 0.039 RESID 80 (D): -0.721 -0.224 2.014 0.998 -1.609 0.412 RESID 81 (Q): -0.405 -0.646 1.968 1.469 -2.006 -0.441 RESID 82 (A): 1.862 -0.448 2.267 0.451 -1.353 -0.310 RESID 83 (S): -4.339 -0.415 1.740 1.023 -0.980 -0.557 RESID 84 (G): 1.281 ----- 0.485 0.037 ----- 0.176 RESID 85 (Y): -0.526 0.024 -2.095 0.445 -0.704 -0.368 RESID 86 (V): 9.528 ----- ----- -2.231 2.302 0.231 RESID 88 (P): ----- -0.138 0.923 0.101 -0.463 ----- RESID 89 (A): 2.279 -0.431 1.104 0.871 -0.514 0.054 RESID 90 (Q): -0.891 -0.478 -0.796 0.457 -0.226 -0.494 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 81 Average Difference: -0.567 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 84 Average Difference: 0.125 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 79 Average Difference: -0.302 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 86 Average Difference: -0.413 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 79 Average Difference: -0.108 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 81 Average Difference: -0.161 +/- 0.542 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 130.410 -4.829 RESID 2 (A): HA 4.204 4.204 4.377 -0.173 RESID 2 (A): C 176.764 176.764 176.988 -0.224 RESID 2 (A): CA 52.280 52.280 52.877 -0.597 RESID 2 (A): CB 19.494 19.494 19.194 0.300 RESID 2 (A): H 8.203 8.203 8.543 -0.340 RESID 3 (R): N 123.058 123.058 114.544 8.514 RESID 3 (R): HA 4.247 4.247 4.434 -0.187 RESID 3 (R): C 174.914 174.914 174.100 0.814 RESID 3 (R): CA 55.678 55.678 55.723 -0.045 RESID 3 (R): CB 31.276 31.276 33.052 -1.776 RESID 3 (R): H 8.649 8.649 7.933 0.716 RESID 4 (M): N 125.010 125.010 118.642 6.368 RESID 4 (M): HA 4.966 4.966 4.908 0.058 RESID 4 (M): C 176.144 176.144 174.666 1.478 RESID 4 (M): CA 53.311 53.311 54.789 -1.478 RESID 4 (M): CB 32.120 32.120 34.199 -2.079 RESID 4 (M): H 8.427 8.427 8.383 0.044 RESID 5 (I): N 117.850 117.850 117.838 0.012 RESID 5 (I): HA 4.623 4.623 4.607 0.016 RESID 5 (I): C 174.207 174.207 173.651 0.556 RESID 5 (I): CA 58.353 58.353 58.919 -0.566 RESID 5 (I): CB 42.910 42.910 41.984 0.926 RESID 5 (I): H 8.860 8.860 8.798 0.062 RESID 6 (H): N 120.378 120.378 119.114 1.264 RESID 6 (H): HA 4.301 4.301 5.064 -0.763 RESID 6 (H): C 173.087 173.087 174.987 -1.900 RESID 6 (H): CA 56.131 56.131 53.882 2.249 RESID 6 (H): CB 28.508 28.508 28.552 -0.044 RESID 6 (H): H 8.506 8.506 8.230 0.276 RESID 7 (C): N 131.021 131.021 122.299 8.722 RESID 7 (C): HA 4.154 4.154 4.191 -0.037 RESID 7 (C): C 177.621 177.621 175.820 1.801 RESID 7 (C): CA 61.346 61.346 58.501 2.845 RESID 7 (C): CB 31.004 31.004 25.815 5.189 RESID 7 (C): H 7.873 7.873 8.565 -0.692 RESID 8 (A): N 133.325 133.325 127.897 5.428 RESID 8 (A): HA 4.229 4.229 3.582 0.647 RESID 8 (A): C 178.608 178.608 177.774 0.834 RESID 8 (A): CA 54.478 54.478 53.518 0.960 RESID 8 (A): CB 19.264 19.264 17.491 1.773 RESID 8 (A): H 9.543 9.543 7.842 1.701 RESID 9 (K): N 122.128 122.128 116.527 5.601 RESID 9 (K): CA 56.353 56.353 57.921 -1.568 RESID 9 (K): CB 33.619 33.619 32.521 1.098 RESID 9 (K): H 9.739 9.739 8.161 1.578 RESID 10 (L): HA 4.194 4.194 4.692 -0.498 RESID 10 (L): C 178.870 178.870 177.665 1.205 RESID 10 (L): CA 55.934 55.934 54.952 0.982 RESID 10 (L): CB 42.693 42.693 43.855 -1.162 RESID 11 (G): N 107.385 107.385 105.801 1.584 RESID 11 (G): C 173.268 173.268 174.004 -0.736 RESID 11 (G): CA 46.756 46.756 44.918 1.838 RESID 11 (G): H 8.258 8.258 8.304 -0.046 RESID 12 (K): N 112.456 112.456 119.333 -6.877 RESID 12 (K): HA 4.547 4.547 4.695 -0.148 RESID 12 (K): C 173.822 173.822 174.835 -1.013 RESID 12 (K): CA 53.523 53.523 53.687 -0.164 RESID 12 (K): CB 35.156 35.156 34.478 0.678 RESID 12 (K): H 6.772 6.772 7.615 -0.843 RESID 13 (E): N 121.058 121.058 119.709 1.349 RESID 13 (E): HA 4.874 4.874 4.674 0.200 RESID 13 (E): C 176.290 176.290 175.439 0.851 RESID 13 (E): CA 56.291 56.291 55.793 0.498 RESID 13 (E): CB 29.827 29.827 30.675 -0.849 RESID 13 (E): H 8.402 8.402 8.554 -0.152 RESID 14 (A): N 127.978 127.978 128.724 -0.746 RESID 14 (A): HA 4.514 4.514 4.682 -0.168 RESID 14 (A): C 175.156 175.156 175.633 -0.477 RESID 14 (A): CA 51.437 51.437 50.529 0.909 RESID 14 (A): CB 23.586 23.586 21.910 1.676 RESID 14 (A): H 9.330 9.330 8.733 0.597 RESID 15 (E): N 120.272 120.272 118.298 1.974 RESID 15 (E): HA 4.573 4.573 4.667 -0.094 RESID 15 (E): C 178.292 178.292 177.281 1.011 RESID 15 (E): CA 57.645 57.645 54.910 2.735 RESID 15 (E): CB 30.016 30.016 30.704 -0.688 RESID 15 (E): H 8.560 8.560 8.464 0.096 RESID 16 (G): N 113.246 113.246 108.371 4.875 RESID 16 (G): C 172.877 172.877 174.459 -1.582 RESID 16 (G): CA 44.636 44.636 44.216 0.420 RESID 16 (G): H 9.236 9.236 8.306 0.930 RESID 17 (L): N 120.058 120.058 121.364 -1.306 RESID 17 (L): HA 3.960 3.960 4.161 -0.201 RESID 17 (L): C 177.457 177.457 177.427 0.030 RESID 17 (L): CA 55.375 55.375 56.125 -0.750 RESID 17 (L): CB 43.355 43.355 42.253 1.102 RESID 17 (L): H 9.482 9.482 7.848 1.634 RESID 18 (D): N 118.600 118.600 117.496 1.104 RESID 18 (D): HA 4.531 4.531 4.446 0.085 RESID 18 (D): C 175.929 175.929 174.565 1.364 RESID 18 (D): CA 56.544 56.544 55.685 0.859 RESID 18 (D): CB 41.655 41.655 40.247 1.408 RESID 18 (D): H 8.848 8.848 8.328 0.520 RESID 19 (F): N 113.195 113.195 116.924 -3.729 RESID 19 (F): CA 55.070 55.070 54.398 0.672 RESID 19 (F): CB 38.588 38.588 42.213 -3.625 RESID 19 (F): H 7.108 7.108 7.657 -0.549 RESID 21 (P): HA 4.357 4.357 4.508 -0.151 RESID 21 (P): C 174.627 174.627 176.592 -1.965 RESID 21 (P): CA 63.914 63.914 64.154 -0.240 RESID 21 (P): CB 31.431 31.431 32.399 -0.968 RESID 22 (L): N 117.643 117.643 117.595 0.048 RESID 22 (L): CA 51.462 51.462 52.143 -0.681 RESID 22 (L): CB 46.011 46.011 44.339 1.672 RESID 22 (L): H 6.788 6.788 7.503 -0.715 RESID 24 (G): N 105.443 105.443 112.105 -6.662 RESID 24 (G): C 175.297 175.297 174.502 0.795 RESID 24 (G): CA 45.381 45.381 44.635 0.746 RESID 24 (G): H 8.367 8.367 7.832 0.535 RESID 25 (E): N 122.031 122.031 119.887 2.144 RESID 25 (E): HA 3.887 3.887 4.329 -0.442 RESID 25 (E): C 179.015 179.015 178.177 0.838 RESID 25 (E): CA 59.283 59.283 57.884 1.399 RESID 25 (E): CB 29.176 29.176 29.865 -0.689 RESID 25 (E): H 8.737 8.737 8.603 0.134 RESID 26 (L): N 120.531 120.531 120.595 -0.064 RESID 26 (L): HA 4.104 4.104 3.977 0.127 RESID 26 (L): C 178.836 178.836 178.410 0.426 RESID 26 (L): CA 57.981 57.981 57.824 0.157 RESID 26 (L): CB 40.939 40.939 41.458 -0.519 RESID 26 (L): H 8.852 8.852 8.062 0.790 RESID 27 (G): N 102.599 102.599 106.084 -3.485 RESID 27 (G): C 175.874 175.874 175.862 0.012 RESID 27 (G): CA 48.024 48.024 47.091 0.933 RESID 27 (G): H 6.894 6.894 8.337 -1.443 RESID 28 (K): N 122.738 122.738 120.890 1.848 RESID 28 (K): HA 3.914 3.914 4.425 -0.511 RESID 28 (K): C 177.965 177.965 178.343 -0.378 RESID 28 (K): CA 59.844 59.844 58.906 0.938 RESID 28 (K): CB 32.169 32.169 32.503 -0.334 RESID 28 (K): H 7.449 7.449 8.060 -0.611 RESID 29 (R): N 119.988 119.988 116.366 3.622 RESID 29 (R): HA 3.998 3.998 4.466 -0.469 RESID 29 (R): CA 59.876 59.876 57.525 2.351 RESID 29 (R): CB 30.829 30.829 30.508 0.321 RESID 29 (R): H 8.194 8.194 7.641 0.553 RESID 30 (L): N 119.547 119.547 121.139 -1.592 RESID 30 (L): HA 3.849 3.849 4.203 -0.354 RESID 30 (L): C 177.351 177.351 178.267 -0.916 RESID 30 (L): CA 58.068 58.068 57.514 0.554 RESID 30 (L): CB 41.547 41.547 42.541 -0.994 RESID 30 (L): H 8.333 8.333 7.839 0.494 RESID 31 (Y): N 118.033 118.033 117.453 0.580 RESID 31 (Y): HA 3.895 3.895 4.122 -0.227 RESID 31 (Y): C 178.434 178.434 176.307 2.127 RESID 31 (Y): CA 61.391 61.391 60.598 0.793 RESID 31 (Y): CB 39.083 39.083 37.800 1.282 RESID 31 (Y): H 8.106 8.106 8.263 -0.157 RESID 32 (E): N 117.126 117.126 115.147 1.979 RESID 32 (E): HA 3.926 3.926 3.822 0.104 RESID 32 (E): C 178.370 178.370 176.180 2.190 RESID 32 (E): CA 58.603 58.603 56.189 2.414 RESID 32 (E): CB 30.580 30.580 28.790 1.790 RESID 32 (E): H 8.260 8.260 7.857 0.403 RESID 33 (S): N 108.887 108.887 115.029 -6.142 RESID 33 (S): HA 4.910 4.910 4.402 0.508 RESID 33 (S): C 171.776 171.776 173.788 -2.012 RESID 33 (S): CA 60.399 60.399 59.825 0.573 RESID 33 (S): CB 67.057 67.057 65.837 1.220 RESID 33 (S): H 7.553 7.553 7.918 -0.365 RESID 34 (V): N 120.097 120.097 120.561 -0.464 RESID 34 (V): CA 61.287 61.287 61.759 -0.472 RESID 34 (V): CB 34.048 34.048 33.365 0.683 RESID 34 (V): H 8.396 8.396 8.158 0.238 RESID 35 (S): HA 4.107 4.107 5.090 -0.983 RESID 35 (S): C 174.321 174.321 174.487 -0.166 RESID 35 (S): CA 58.771 58.771 56.276 2.495 RESID 35 (S): CB 66.899 66.899 66.349 0.550 RESID 36 (K): N 119.115 119.115 121.973 -2.858 RESID 36 (K): HA 4.016 4.016 4.124 -0.108 RESID 36 (K): C 179.407 179.407 178.507 0.900 RESID 36 (K): CA 60.728 60.728 58.723 2.005 RESID 36 (K): CB 32.746 32.746 32.531 0.215 RESID 36 (K): H 8.562 8.562 8.208 0.354 RESID 37 (Q): N 118.142 118.142 118.402 -0.260 RESID 37 (Q): HA 3.970 3.970 4.194 -0.224 RESID 37 (Q): C 177.580 177.580 177.482 0.098 RESID 37 (Q): CA 59.134 59.134 58.388 0.746 RESID 37 (Q): CB 28.534 28.534 28.278 0.256 RESID 37 (Q): H 8.958 8.958 8.560 0.398 RESID 38 (A): N 121.173 121.173 121.505 -0.332 RESID 38 (A): HA 4.409 4.409 4.365 0.044 RESID 38 (A): C 181.081 181.081 178.985 2.096 RESID 38 (A): CA 55.065 55.065 53.002 2.063 RESID 38 (A): CB 19.574 19.574 18.139 1.435 RESID 38 (A): H 8.233 8.233 7.699 0.534 RESID 39 (W): N 121.046 121.046 121.446 -0.400 RESID 39 (W): HA 4.898 4.898 4.265 0.633 RESID 39 (W): C 176.886 176.886 177.506 -0.620 RESID 39 (W): CA 60.403 60.403 61.132 -0.729 RESID 39 (W): CB 30.640 30.640 29.463 1.177 RESID 39 (W): H 8.891 8.891 7.979 0.912 RESID 40 (Q): N 117.010 117.010 115.580 1.430 RESID 40 (Q): HA 3.715 3.715 3.885 -0.170 RESID 40 (Q): C 179.512 179.512 178.430 1.082 RESID 40 (Q): CA 59.159 59.159 58.922 0.237 RESID 40 (Q): CB 27.821 27.821 27.842 -0.021 RESID 40 (Q): H 8.541 8.541 8.181 0.360 RESID 41 (D): N 120.036 120.036 120.474 -0.438 RESID 41 (D): HA 4.396 4.396 4.408 -0.012 RESID 41 (D): C 179.637 179.637 177.677 1.960 RESID 41 (D): CA 57.571 57.571 57.149 0.422 RESID 41 (D): CB 40.205 40.205 40.780 -0.575 RESID 41 (D): H 8.119 8.119 8.092 0.027 RESID 42 (W): N 123.295 123.295 119.398 3.897 RESID 42 (W): HA 3.992 3.992 4.234 -0.242 RESID 42 (W): C 176.559 176.559 177.541 -0.982 RESID 42 (W): CA 58.825 58.825 59.489 -0.664 RESID 42 (W): CB 30.101 30.101 29.610 0.491 RESID 42 (W): H 8.015 8.015 8.118 -0.103 RESID 43 (L): N 118.444 118.444 116.664 1.780 RESID 43 (L): HA 3.073 3.073 3.671 -0.598 RESID 43 (L): C 180.127 180.127 178.218 1.909 RESID 43 (L): CA 57.710 57.710 56.067 1.643 RESID 43 (L): CB 40.675 40.675 41.188 -0.513 RESID 43 (L): H 8.027 8.027 7.186 0.841 RESID 44 (K): N 117.577 117.577 120.483 -2.906 RESID 44 (K): HA 3.871 3.871 3.932 -0.061 RESID 44 (K): C 179.010 179.010 178.314 0.696 RESID 44 (K): CA 59.496 59.496 58.904 0.592 RESID 44 (K): CB 32.301 32.301 32.012 0.289 RESID 44 (K): H 7.065 7.065 7.227 -0.162 RESID 45 (Q): N 120.755 120.755 118.015 2.740 RESID 45 (Q): HA 3.834 3.834 3.958 -0.124 RESID 45 (Q): C 177.807 177.807 178.075 -0.268 RESID 45 (Q): CA 57.760 57.760 58.672 -0.912 RESID 45 (Q): CB 27.623 27.623 27.990 -0.367 RESID 45 (Q): H 7.033 7.033 7.849 -0.816 RESID 46 (Q): N 120.768 120.768 119.521 1.247 RESID 46 (Q): HA 3.065 3.065 3.631 -0.566 RESID 46 (Q): C 177.167 177.167 178.223 -1.056 RESID 46 (Q): CA 59.136 59.136 59.272 -0.136 RESID 46 (Q): CB 28.416 28.416 27.846 0.570 RESID 46 (Q): H 8.346 8.346 7.546 0.800 RESID 47 (T): N 114.925 114.925 115.229 -0.304 RESID 47 (T): HA 3.690 3.690 4.011 -0.321 RESID 47 (T): C 175.615 175.615 176.214 -0.599 RESID 47 (T): CA 66.804 66.804 66.669 0.134 RESID 47 (T): CB 68.895 68.895 68.567 0.328 RESID 47 (T): H 7.629 7.629 7.318 0.311 RESID 48 (M): N 120.050 120.050 122.048 -1.998 RESID 48 (M): HA 4.117 4.117 4.106 0.011 RESID 48 (M): C 177.928 177.928 178.557 -0.629 RESID 48 (M): CA 59.041 59.041 58.637 0.404 RESID 48 (M): CB 31.985 31.985 32.215 -0.230 RESID 48 (M): H 7.077 7.077 7.699 -0.622 RESID 49 (L): N 120.156 120.156 119.387 0.769 RESID 49 (L): HA 3.991 3.991 4.192 -0.201 RESID 49 (L): C 180.284 180.284 179.600 0.684 RESID 49 (L): CA 58.157 58.157 58.289 -0.132 RESID 49 (L): CB 42.723 42.723 41.236 1.487 RESID 49 (L): H 7.982 7.982 8.552 -0.570 RESID 50 (I): N 119.987 119.987 120.339 -0.352 RESID 50 (I): HA 3.487 3.487 3.500 -0.013 RESID 50 (I): C 178.074 178.074 177.801 0.273 RESID 50 (I): CA 65.734 65.734 65.668 0.066 RESID 50 (I): CB 38.622 38.622 37.561 1.061 RESID 50 (I): H 8.275 8.275 7.684 0.591 RESID 51 (N): N 117.331 117.331 116.053 1.278 RESID 51 (N): HA 4.493 4.493 4.499 -0.006 RESID 51 (N): C 178.621 178.621 176.776 1.845 RESID 51 (N): CA 55.787 55.787 55.922 -0.135 RESID 51 (N): CB 38.273 38.273 38.829 -0.556 RESID 51 (N): H 7.902 7.902 8.408 -0.506 RESID 52 (E): N 120.128 120.128 119.873 0.255 RESID 52 (E): HA 4.006 4.006 4.233 -0.227 RESID 52 (E): C 177.628 177.628 178.036 -0.408 RESID 52 (E): CA 59.034 59.034 58.588 0.446 RESID 52 (E): CB 29.714 29.714 30.259 -0.545 RESID 52 (E): H 8.958 8.958 7.971 0.987 RESID 53 (N): N 112.872 112.872 114.694 -1.822 RESID 53 (N): HA 4.666 4.666 4.637 0.029 RESID 53 (N): C 173.022 173.022 174.786 -1.764 RESID 53 (N): CA 53.416 53.416 53.914 -0.498 RESID 53 (N): CB 38.938 38.938 39.268 -0.330 RESID 53 (N): H 7.535 7.535 8.202 -0.667 RESID 54 (R): N 118.579 118.579 115.584 2.995 RESID 54 (R): HA 3.975 3.975 4.067 -0.092 RESID 54 (R): C 176.170 176.170 175.347 0.823 RESID 54 (R): CA 56.615 56.615 56.561 0.054 RESID 54 (R): CB 27.180 27.180 26.951 0.229 RESID 54 (R): H 7.696 7.696 7.588 0.108 RESID 55 (L): N 116.705 116.705 118.617 -1.912 RESID 55 (L): HA 4.097 4.097 4.243 -0.146 RESID 55 (L): C 176.242 176.242 177.217 -0.975 RESID 55 (L): CA 55.099 55.099 54.236 0.863 RESID 55 (L): CB 42.694 42.694 42.539 0.155 RESID 55 (L): H 7.927 7.927 7.510 0.417 RESID 56 (N): N 120.616 120.616 118.547 2.069 RESID 56 (N): HA 4.708 4.708 4.947 -0.239 RESID 56 (N): C 176.058 176.058 175.871 0.187 RESID 56 (N): CA 51.440 51.440 52.023 -0.583 RESID 56 (N): CB 38.554 38.554 38.681 -0.127 RESID 56 (N): H 8.530 8.530 8.558 -0.028 RESID 57 (M): N 121.659 121.659 123.188 -1.529 RESID 57 (M): HA 4.341 4.341 4.043 0.298 RESID 57 (M): C 176.694 176.694 177.836 -1.142 RESID 57 (M): CA 55.717 55.717 59.084 -3.367 RESID 57 (M): CB 30.266 30.266 32.675 -2.409 RESID 57 (M): H 8.628 8.628 8.461 0.167 RESID 58 (A): N 120.515 120.515 119.751 0.764 RESID 58 (A): HA 4.267 4.267 4.136 0.131 RESID 58 (A): C 177.625 177.625 177.701 -0.076 RESID 58 (A): CA 52.643 52.643 53.467 -0.823 RESID 58 (A): CB 18.667 18.667 18.543 0.124 RESID 58 (A): H 7.988 7.988 8.021 -0.033 RESID 59 (D): N 121.926 121.926 116.854 5.072 RESID 59 (D): CA 50.871 50.871 51.767 -0.896 RESID 59 (D): CB 42.450 42.450 42.416 0.034 RESID 59 (D): H 8.024 8.024 7.944 0.080 RESID 60 (P): HA 4.186 4.186 4.399 -0.213 RESID 60 (P): C 179.232 179.232 178.063 1.169 RESID 60 (P): CA 65.347 65.347 64.334 1.013 RESID 60 (P): CB 32.399 32.399 32.326 0.073 RESID 61 (R): N 117.390 117.390 118.801 -1.411 RESID 61 (R): HA 4.107 4.107 4.143 -0.036 RESID 61 (R): C 179.817 179.817 178.136 1.681 RESID 61 (R): CA 59.098 59.098 58.909 0.189 RESID 61 (R): CB 29.670 29.670 29.104 0.566 RESID 61 (R): H 8.597 8.597 8.569 0.028 RESID 62 (A): N 124.172 124.172 120.187 3.985 RESID 62 (A): HA 4.201 4.201 4.302 -0.101 RESID 62 (A): C 179.726 179.726 179.609 0.117 RESID 62 (A): CA 55.011 55.011 54.397 0.614 RESID 62 (A): CB 19.251 19.251 18.495 0.756 RESID 62 (A): H 7.597 7.597 7.608 -0.011 RESID 63 (R): N 116.483 116.483 117.776 -1.293 RESID 63 (R): HA 3.985 3.985 4.322 -0.337 RESID 63 (R): C 179.234 179.234 178.674 0.560 RESID 63 (R): CA 60.029 60.029 57.721 2.308 RESID 63 (R): CB 29.806 29.806 29.628 0.177 RESID 63 (R): H 7.640 7.640 7.902 -0.262 RESID 64 (Q): N 119.143 119.143 119.280 -0.137 RESID 64 (Q): HA 4.095 4.095 4.191 -0.096 RESID 64 (Q): C 178.261 178.261 177.672 0.589 RESID 64 (Q): CA 59.183 59.183 58.500 0.683 RESID 64 (Q): CB 28.266 28.266 29.089 -0.823 RESID 64 (Q): H 8.114 8.114 8.299 -0.184 RESID 65 (Y): N 121.413 121.413 119.838 1.575 RESID 65 (Y): HA 4.321 4.321 4.332 -0.011 RESID 65 (Y): C 180.478 180.478 177.614 2.864 RESID 65 (Y): CA 61.407 61.407 60.956 0.451 RESID 65 (Y): CB 37.831 37.831 38.747 -0.916 RESID 65 (Y): H 7.929 7.929 7.699 0.230 RESID 66 (L): N 119.499 119.499 120.109 -0.610 RESID 66 (L): HA 3.870 3.870 3.981 -0.111 RESID 66 (L): C 180.847 180.847 179.027 1.820 RESID 66 (L): CA 57.959 57.959 57.294 0.665 RESID 66 (L): CB 41.522 41.522 42.110 -0.588 RESID 66 (L): H 8.328 8.328 7.757 0.571 RESID 67 (M): N 122.316 122.316 117.773 4.543 RESID 67 (M): HA 4.100 4.100 4.137 -0.037 RESID 67 (M): C 178.402 178.402 177.613 0.789 RESID 67 (M): CA 59.693 59.693 58.878 0.815 RESID 67 (M): CB 32.202 32.202 32.336 -0.134 RESID 67 (M): H 8.480 8.480 7.798 0.682 RESID 68 (K): N 120.460 120.460 117.141 3.319 RESID 68 (K): HA 4.160 4.160 4.185 -0.025 RESID 68 (K): C 179.963 179.963 178.856 1.107 RESID 68 (K): CA 58.857 58.857 58.136 0.721 RESID 68 (K): CB 31.276 31.276 31.944 -0.668 RESID 68 (K): H 8.024 8.024 7.385 0.639 RESID 69 (Q): N 117.834 117.834 117.534 0.300 RESID 69 (Q): HA 3.858 3.858 4.360 -0.502 RESID 69 (Q): C 178.013 178.013 177.563 0.450 RESID 69 (Q): CA 58.097 58.097 57.828 0.269 RESID 69 (Q): CB 27.601 27.601 28.839 -1.238 RESID 69 (Q): H 8.281 8.281 8.048 0.233 RESID 70 (T): N 119.066 119.066 116.095 2.971 RESID 70 (T): HA 2.666 2.666 4.215 -1.549 RESID 70 (T): C 175.189 175.189 175.634 -0.445 RESID 70 (T): CA 66.732 66.732 65.576 1.156 RESID 70 (T): CB 68.451 68.451 68.713 -0.263 RESID 70 (T): H 8.245 8.245 7.764 0.481 RESID 71 (E): N 121.112 121.112 122.012 -0.900 RESID 71 (E): HA 3.873 3.873 4.161 -0.288 RESID 71 (E): C 177.903 177.903 178.894 -0.991 RESID 71 (E): CA 60.325 60.325 59.694 0.631 RESID 71 (E): CB 30.065 30.065 29.709 0.356 RESID 71 (E): H 7.872 7.872 8.094 -0.222 RESID 72 (K): N 118.112 118.112 118.799 -0.687 RESID 72 (K): HA 3.853 3.853 4.277 -0.424 RESID 72 (K): C 178.447 178.447 179.026 -0.579 RESID 72 (K): CA 59.199 59.199 58.495 0.704 RESID 72 (K): CB 32.705 32.705 31.834 0.871 RESID 72 (K): H 7.932 7.932 7.876 0.056 RESID 73 (Y): N 119.703 119.703 119.098 0.605 RESID 73 (Y): HA 3.704 3.704 4.252 -0.548 RESID 73 (Y): C 176.953 176.953 177.357 -0.404 RESID 73 (Y): CA 61.540 61.540 61.242 0.298 RESID 73 (Y): CB 38.266 38.266 38.587 -0.320 RESID 73 (Y): H 7.800 7.800 7.866 -0.066 RESID 74 (F): N 111.749 111.749 118.136 -6.387 RESID 74 (F): HA 3.886 3.886 4.267 -0.381 RESID 74 (F): C 176.300 176.300 176.991 -0.691 RESID 74 (F): CA 61.784 61.784 58.942 2.842 RESID 74 (F): CB 39.690 39.690 39.977 -0.287 RESID 74 (F): H 7.139 7.139 7.705 -0.566 RESID 75 (F): N 114.845 114.845 117.210 -2.365 RESID 75 (F): HA 5.009 5.009 3.994 1.015 RESID 75 (F): C 176.448 176.448 176.566 -0.118 RESID 75 (F): CA 56.575 56.575 59.387 -2.812 RESID 75 (F): CB 40.353 40.353 38.990 1.363 RESID 75 (F): H 8.275 8.275 7.981 0.294 RESID 76 (G): N 109.977 109.977 107.707 2.270 RESID 76 (G): C 173.602 173.602 174.303 -0.701 RESID 76 (G): CA 45.375 45.375 45.935 -0.561 RESID 76 (G): H 7.836 7.836 7.851 -0.015 RESID 77 (E): N 120.068 120.068 116.785 3.283 RESID 77 (E): HA 4.259 4.259 4.318 -0.059 RESID 77 (E): C 176.925 176.925 176.836 0.089 RESID 77 (E): CA 56.647 56.647 56.401 0.246 RESID 77 (E): CB 30.694 30.694 30.349 0.345 RESID 77 (E): H 8.445 8.445 7.933 0.512 RESID 78 (G): N 110.135 110.135 109.404 0.731 RESID 78 (G): C 174.241 174.241 173.623 0.618 RESID 78 (G): CA 45.368 45.368 45.173 0.195 RESID 78 (G): H 8.457 8.457 8.296 0.162 RESID 79 (A): N 123.773 123.773 121.870 1.903 RESID 79 (A): HA 4.208 4.208 4.750 -0.542 RESID 79 (A): C 177.657 177.657 175.693 1.964 RESID 79 (A): CA 52.782 52.782 51.356 1.426 RESID 79 (A): CB 19.145 19.145 21.070 -1.925 RESID 79 (A): H 8.195 8.195 7.905 0.290 RESID 80 (D): N 118.833 118.833 122.520 -3.687 RESID 80 (D): HA 4.473 4.473 4.706 -0.233 RESID 80 (D): C 176.374 176.374 175.299 1.075 RESID 80 (D): CA 54.383 54.383 54.189 0.194 RESID 80 (D): CB 40.940 40.940 44.149 -3.209 RESID 80 (D): H 8.347 8.347 8.486 -0.139 RESID 81 (Q): N 120.376 120.376 123.232 -2.856 RESID 81 (Q): HA 4.225 4.225 4.250 -0.025 RESID 81 (Q): C 176.029 176.029 175.153 0.876 RESID 81 (Q): CA 55.969 55.969 56.934 -0.965 RESID 81 (Q): CB 29.242 29.242 29.445 -0.203 RESID 81 (Q): H 8.188 8.188 8.436 -0.248 RESID 82 (A): N 124.734 124.734 123.762 0.972 RESID 82 (A): HA 4.271 4.271 4.624 -0.353 RESID 82 (A): C 178.011 178.011 176.560 1.451 RESID 82 (A): CA 52.680 52.680 52.150 0.530 RESID 82 (A): CB 19.023 19.023 20.215 -1.192 RESID 82 (A): H 8.307 8.307 8.435 -0.128 RESID 83 (S): N 114.999 114.999 116.043 -1.044 RESID 83 (S): HA 4.368 4.368 4.629 -0.261 RESID 83 (S): C 175.141 175.141 173.496 1.645 RESID 83 (S): CA 58.843 58.843 58.763 0.080 RESID 83 (S): CB 63.849 63.849 64.494 -0.645 RESID 83 (S): H 8.269 8.269 8.480 -0.211 RESID 84 (G): N 110.722 110.722 111.112 -0.390 RESID 84 (G): C 173.457 173.457 172.213 1.244 RESID 84 (G): CA 45.168 45.168 44.873 0.295 RESID 84 (G): H 8.324 8.324 8.349 -0.025 RESID 85 (Y): N 121.054 121.054 120.336 0.718 RESID 85 (Y): HA 4.395 4.395 5.097 -0.702 RESID 85 (Y): C 174.866 174.866 175.709 -0.843 RESID 85 (Y): CA 58.433 58.433 57.309 1.124 RESID 85 (Y): CB 38.856 38.856 41.327 -2.470 RESID 85 (Y): H 7.982 7.982 8.439 -0.457 RESID 86 (V): N 127.973 127.973 122.852 5.121 RESID 86 (V): CA 58.815 58.815 60.742 -1.927 RESID 86 (V): CB 33.360 33.360 31.555 1.805 RESID 86 (V): H 7.734 7.734 8.552 -0.818 RESID 88 (P): HA 4.320 4.320 4.455 -0.135 RESID 88 (P): C 176.654 176.654 175.661 0.993 RESID 88 (P): CA 62.735 62.735 62.681 0.054 RESID 88 (P): CB 32.007 32.007 32.432 -0.425 RESID 89 (A): N 124.497 124.497 121.666 2.831 RESID 89 (A): HA 4.213 4.213 4.679 -0.466 RESID 89 (A): C 177.739 177.739 176.444 1.295 RESID 89 (A): CA 52.564 52.564 51.795 0.769 RESID 89 (A): CB 19.103 19.103 20.544 -1.440 RESID 89 (A): H 8.332 8.332 8.159 0.173 RESID 90 (Q): N 119.712 119.712 121.427 -1.715 RESID 90 (Q): HA 4.301 4.301 4.699 -0.398 RESID 90 (Q): C 175.302 175.302 175.977 -0.675 RESID 90 (Q): CA 55.717 55.717 55.563 0.154 RESID 90 (Q): CB 29.764 29.764 29.432 0.332 RESID 90 (Q): H 8.338 8.338 8.536 -0.198 N HA C CA CB H RESID 3 (R): 8.514 -0.187 0.814 -0.045 -1.776 0.716 RESID 4 (M): 6.368 0.058 1.478 -1.478 -2.079 0.044 RESID 5 (I): 0.012 0.016 0.556 -0.566 0.926 0.062 RESID 6 (H): 1.264 -0.763 -1.900 2.249 -0.044 0.276 RESID 7 (C): 8.722 -0.037 1.801 2.845 5.189 -0.692 RESID 8 (A): 5.428 0.647 0.834 0.960 1.773 1.701 RESID 9 (K): 5.601 ----- ----- -1.568 1.098 1.578 RESID 10 (L): ----- -0.498 1.205 0.982 -1.162 ----- RESID 11 (G): 1.584 ----- -0.736 1.838 ----- -0.046 RESID 12 (K): -6.877 -0.148 -1.013 -0.164 0.678 -0.843 RESID 13 (E): 1.349 0.200 0.851 0.498 -0.849 -0.152 RESID 14 (A): -0.746 -0.168 -0.477 0.909 1.676 0.597 RESID 15 (E): 1.974 -0.094 1.011 2.735 -0.688 0.096 RESID 16 (G): 4.875 ----- -1.582 0.420 ----- 0.930 RESID 17 (L): -1.306 -0.201 0.030 -0.750 1.102 1.634 RESID 18 (D): 1.104 0.085 1.364 0.859 1.408 0.520 RESID 19 (F): -3.729 ----- ----- 0.672 -3.625 -0.549 RESID 21 (P): ----- -0.151 -1.965 -0.240 -0.968 ----- RESID 22 (L): 0.048 ----- ----- -0.681 1.672 -0.715 RESID 24 (G): -6.662 ----- 0.795 0.746 ----- 0.535 RESID 25 (E): 2.144 -0.442 0.838 1.399 -0.689 0.134 RESID 26 (L): -0.064 0.127 0.426 0.157 -0.519 0.790 RESID 27 (G): -3.485 ----- 0.012 0.933 ----- -1.443 RESID 28 (K): 1.848 -0.511 -0.378 0.938 -0.334 -0.611 RESID 29 (R): 3.622 -0.469 ----- 2.351 0.321 0.553 RESID 30 (L): -1.592 -0.354 -0.916 0.554 -0.994 0.494 RESID 31 (Y): 0.580 -0.227 2.127 0.793 1.282 -0.157 RESID 32 (E): 1.979 0.104 2.190 2.414 1.790 0.403 RESID 33 (S): -6.142 0.508 -2.012 0.573 1.220 -0.365 RESID 34 (V): -0.464 ----- ----- -0.472 0.683 0.238 RESID 35 (S): ----- -0.983 -0.166 2.495 0.550 ----- RESID 36 (K): -2.858 -0.108 0.900 2.005 0.215 0.354 RESID 37 (Q): -0.260 -0.224 0.098 0.746 0.256 0.398 RESID 38 (A): -0.332 0.044 2.096 2.063 1.435 0.534 RESID 39 (W): -0.400 0.633 -0.620 -0.729 1.177 0.912 RESID 40 (Q): 1.430 -0.170 1.082 0.237 -0.021 0.360 RESID 41 (D): -0.438 -0.012 1.960 0.422 -0.575 0.027 RESID 42 (W): 3.897 -0.242 -0.982 -0.664 0.491 -0.103 RESID 43 (L): 1.780 -0.598 1.909 1.643 -0.513 0.841 RESID 44 (K): -2.906 -0.061 0.696 0.592 0.289 -0.162 RESID 45 (Q): 2.740 -0.124 -0.268 -0.912 -0.367 -0.816 RESID 46 (Q): 1.247 -0.566 -1.056 -0.136 0.570 0.800 RESID 47 (T): -0.304 -0.321 -0.599 0.134 0.328 0.311 RESID 48 (M): -1.998 0.011 -0.629 0.404 -0.230 -0.622 RESID 49 (L): 0.769 -0.201 0.684 -0.132 1.487 -0.570 RESID 50 (I): -0.352 -0.013 0.273 0.066 1.061 0.591 RESID 51 (N): 1.278 -0.006 1.845 -0.135 -0.556 -0.506 RESID 52 (E): 0.255 -0.227 -0.408 0.446 -0.545 0.987 RESID 53 (N): -1.822 0.029 -1.764 -0.498 -0.330 -0.667 RESID 54 (R): 2.995 -0.092 0.823 0.054 0.229 0.108 RESID 55 (L): -1.912 -0.146 -0.975 0.863 0.155 0.417 RESID 56 (N): 2.069 -0.239 0.187 -0.583 -0.127 -0.028 RESID 57 (M): -1.529 0.298 -1.142 -3.367 -2.409 0.167 RESID 58 (A): 0.764 0.131 -0.076 -0.823 0.124 -0.033 RESID 59 (D): 5.072 ----- ----- -0.896 0.034 0.080 RESID 60 (P): ----- -0.213 1.169 1.013 0.073 ----- RESID 61 (R): -1.411 -0.036 1.681 0.189 0.566 0.028 RESID 62 (A): 3.985 -0.101 0.117 0.614 0.756 -0.011 RESID 63 (R): -1.293 -0.337 0.560 2.308 0.177 -0.262 RESID 64 (Q): -0.137 -0.096 0.589 0.683 -0.823 -0.184 RESID 65 (Y): 1.575 -0.011 2.864 0.451 -0.916 0.230 RESID 66 (L): -0.610 -0.111 1.820 0.665 -0.588 0.571 RESID 67 (M): 4.543 -0.037 0.789 0.815 -0.134 0.682 RESID 68 (K): 3.319 -0.025 1.107 0.721 -0.668 0.639 RESID 69 (Q): 0.300 -0.502 0.450 0.269 -1.238 0.233 RESID 70 (T): 2.971 -1.549 -0.445 1.156 -0.263 0.481 RESID 71 (E): -0.900 -0.288 -0.991 0.631 0.356 -0.222 RESID 72 (K): -0.687 -0.424 -0.579 0.704 0.871 0.056 RESID 73 (Y): 0.605 -0.548 -0.404 0.298 -0.320 -0.066 RESID 74 (F): -6.387 -0.381 -0.691 2.842 -0.287 -0.566 RESID 75 (F): -2.365 1.015 -0.118 -2.812 1.363 0.294 RESID 76 (G): 2.270 ----- -0.701 -0.561 ----- -0.015 RESID 77 (E): 3.283 -0.059 0.089 0.246 0.345 0.512 RESID 78 (G): 0.731 ----- 0.618 0.195 ----- 0.162 RESID 79 (A): 1.903 -0.542 1.964 1.426 -1.925 0.290 RESID 80 (D): -3.687 -0.233 1.075 0.194 -3.209 -0.139 RESID 81 (Q): -2.856 -0.025 0.876 -0.965 -0.203 -0.248 RESID 82 (A): 0.972 -0.353 1.451 0.530 -1.192 -0.128 RESID 83 (S): -1.044 -0.261 1.645 0.080 -0.645 -0.211 RESID 84 (G): -0.390 ----- 1.244 0.295 ----- -0.025 RESID 85 (Y): 0.718 -0.702 -0.843 1.124 -2.470 -0.457 RESID 86 (V): 5.121 ----- ----- -1.927 1.805 -0.818 RESID 88 (P): ----- -0.135 0.993 0.054 -0.425 ----- RESID 89 (A): 2.831 -0.466 1.295 0.769 -1.440 0.173 RESID 90 (Q): -1.715 -0.398 -0.675 0.154 0.332 -0.198 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 81 Average Difference: -0.518 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 84 Average Difference: 0.154 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 79 Average Difference: -0.328 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 86 Average Difference: -0.404 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 79 Average Difference: -0.000 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 81 Average Difference: -0.118 +/- 0.567 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 125.919 -0.338 RESID 2 (A): HA 4.204 4.204 4.444 -0.240 RESID 2 (A): C 176.764 176.764 176.948 -0.184 RESID 2 (A): CA 52.280 52.280 52.900 -0.620 RESID 2 (A): CB 19.494 19.494 19.578 -0.084 RESID 2 (A): H 8.203 8.203 8.875 -0.672 RESID 3 (R): N 123.058 123.058 115.710 7.348 RESID 3 (R): HA 4.247 4.247 4.393 -0.146 RESID 3 (R): C 174.914 174.914 174.108 0.806 RESID 3 (R): CA 55.678 55.678 55.674 0.004 RESID 3 (R): CB 31.276 31.276 33.309 -2.033 RESID 3 (R): H 8.649 8.649 7.719 0.930 RESID 4 (M): N 125.010 125.010 119.514 5.496 RESID 4 (M): HA 4.966 4.966 4.732 0.234 RESID 4 (M): C 176.144 176.144 175.103 1.041 RESID 4 (M): CA 53.311 53.311 55.132 -1.821 RESID 4 (M): CB 32.120 32.120 33.253 -1.133 RESID 4 (M): H 8.427 8.427 8.533 -0.106 RESID 5 (I): N 117.850 117.850 119.618 -1.768 RESID 5 (I): HA 4.623 4.623 4.684 -0.061 RESID 5 (I): C 174.207 174.207 173.570 0.637 RESID 5 (I): CA 58.353 58.353 58.812 -0.459 RESID 5 (I): CB 42.910 42.910 41.969 0.941 RESID 5 (I): H 8.860 8.860 8.556 0.304 RESID 6 (H): N 120.378 120.378 120.914 -0.536 RESID 6 (H): HA 4.301 4.301 4.944 -0.643 RESID 6 (H): C 173.087 173.087 175.118 -2.031 RESID 6 (H): CA 56.131 56.131 54.841 1.290 RESID 6 (H): CB 28.508 28.508 29.586 -1.078 RESID 6 (H): H 8.506 8.506 8.647 -0.141 RESID 7 (C): N 131.021 131.021 127.208 3.813 RESID 7 (C): HA 4.154 4.154 4.063 0.091 RESID 7 (C): C 177.621 177.621 175.369 2.252 RESID 7 (C): CA 61.346 61.346 59.323 2.023 RESID 7 (C): CB 31.004 31.004 28.145 2.859 RESID 7 (C): H 7.873 7.873 7.946 -0.073 RESID 8 (A): N 133.325 133.325 130.422 2.903 RESID 8 (A): HA 4.229 4.229 4.059 0.170 RESID 8 (A): C 178.608 178.608 176.657 1.951 RESID 8 (A): CA 54.478 54.478 52.971 1.507 RESID 8 (A): CB 19.264 19.264 17.853 1.411 RESID 8 (A): H 9.543 9.543 7.941 1.602 RESID 9 (K): N 122.128 122.128 117.244 4.884 RESID 9 (K): CA 56.353 56.353 57.345 -0.992 RESID 9 (K): CB 33.619 33.619 33.373 0.245 RESID 9 (K): H 9.739 9.739 7.559 2.180 RESID 10 (L): HA 4.194 4.194 4.371 -0.177 RESID 10 (L): C 178.870 178.870 178.025 0.845 RESID 10 (L): CA 55.934 55.934 55.257 0.677 RESID 10 (L): CB 42.693 42.693 43.052 -0.359 RESID 11 (G): N 107.385 107.385 104.504 2.881 RESID 11 (G): C 173.268 173.268 173.733 -0.465 RESID 11 (G): CA 46.756 46.756 44.728 2.028 RESID 11 (G): H 8.258 8.258 7.753 0.505 RESID 12 (K): N 112.456 112.456 118.357 -5.901 RESID 12 (K): HA 4.547 4.547 4.427 0.120 RESID 12 (K): C 173.822 173.822 173.880 -0.058 RESID 12 (K): CA 53.523 53.523 53.552 -0.029 RESID 12 (K): CB 35.156 35.156 35.151 0.005 RESID 12 (K): H 6.772 6.772 7.353 -0.581 RESID 13 (E): N 121.058 121.058 119.684 1.374 RESID 13 (E): HA 4.874 4.874 4.351 0.523 RESID 13 (E): C 176.290 176.290 175.632 0.658 RESID 13 (E): CA 56.291 56.291 56.166 0.125 RESID 13 (E): CB 29.827 29.827 30.280 -0.453 RESID 13 (E): H 8.402 8.402 8.464 -0.062 RESID 14 (A): N 127.978 127.978 128.745 -0.767 RESID 14 (A): HA 4.514 4.514 4.590 -0.076 RESID 14 (A): C 175.156 175.156 175.567 -0.411 RESID 14 (A): CA 51.437 51.437 50.465 0.972 RESID 14 (A): CB 23.586 23.586 22.062 1.524 RESID 14 (A): H 9.330 9.330 8.810 0.520 RESID 15 (E): N 120.272 120.272 118.704 1.568 RESID 15 (E): HA 4.573 4.573 4.500 0.073 RESID 15 (E): C 178.292 178.292 177.119 1.173 RESID 15 (E): CA 57.645 57.645 56.072 1.573 RESID 15 (E): CB 30.016 30.016 30.559 -0.543 RESID 15 (E): H 8.560 8.560 8.476 0.084 RESID 16 (G): N 113.246 113.246 108.294 4.952 RESID 16 (G): C 172.877 172.877 173.283 -0.406 RESID 16 (G): CA 44.636 44.636 43.313 1.323 RESID 16 (G): H 9.236 9.236 8.081 1.155 RESID 17 (L): N 120.058 120.058 120.050 0.008 RESID 17 (L): HA 3.960 3.960 3.856 0.104 RESID 17 (L): C 177.457 177.457 176.391 1.066 RESID 17 (L): CA 55.375 55.375 55.464 -0.089 RESID 17 (L): CB 43.355 43.355 42.470 0.885 RESID 17 (L): H 9.482 9.482 7.933 1.549 RESID 18 (D): N 118.600 118.600 117.476 1.124 RESID 18 (D): HA 4.531 4.531 4.629 -0.098 RESID 18 (D): C 175.929 175.929 174.064 1.865 RESID 18 (D): CA 56.544 56.544 53.647 2.897 RESID 18 (D): CB 41.655 41.655 41.091 0.564 RESID 18 (D): H 8.848 8.848 7.469 1.379 RESID 19 (F): N 113.195 113.195 114.660 -1.465 RESID 19 (F): CA 55.070 55.070 55.176 -0.106 RESID 19 (F): CB 38.588 38.588 38.238 0.350 RESID 19 (F): H 7.108 7.108 6.819 0.289 RESID 21 (P): HA 4.357 4.357 4.608 -0.251 RESID 21 (P): C 174.627 174.627 176.410 -1.783 RESID 21 (P): CA 63.914 63.914 64.305 -0.391 RESID 21 (P): CB 31.431 31.431 33.043 -1.612 RESID 22 (L): N 117.643 117.643 117.926 -0.283 RESID 22 (L): CA 51.462 51.462 51.796 -0.334 RESID 22 (L): CB 46.011 46.011 45.581 0.430 RESID 22 (L): H 6.788 6.788 7.583 -0.795 RESID 24 (G): N 105.443 105.443 112.841 -7.398 RESID 24 (G): C 175.297 175.297 174.229 1.068 RESID 24 (G): CA 45.381 45.381 45.477 -0.096 RESID 24 (G): H 8.367 8.367 7.567 0.800 RESID 25 (E): N 122.031 122.031 119.422 2.609 RESID 25 (E): HA 3.887 3.887 4.360 -0.473 RESID 25 (E): C 179.015 179.015 177.420 1.595 RESID 25 (E): CA 59.283 59.283 57.851 1.432 RESID 25 (E): CB 29.176 29.176 29.690 -0.514 RESID 25 (E): H 8.737 8.737 8.820 -0.083 RESID 26 (L): N 120.531 120.531 120.297 0.234 RESID 26 (L): HA 4.104 4.104 4.173 -0.069 RESID 26 (L): C 178.836 178.836 178.935 -0.099 RESID 26 (L): CA 57.981 57.981 57.071 0.910 RESID 26 (L): CB 40.939 40.939 41.841 -0.902 RESID 26 (L): H 8.852 8.852 8.130 0.722 RESID 27 (G): N 102.599 102.599 105.834 -3.235 RESID 27 (G): C 175.874 175.874 175.791 0.083 RESID 27 (G): CA 48.024 48.024 47.027 0.997 RESID 27 (G): H 6.894 6.894 8.587 -1.693 RESID 28 (K): N 122.738 122.738 120.773 1.965 RESID 28 (K): HA 3.914 3.914 4.275 -0.361 RESID 28 (K): C 177.965 177.965 178.593 -0.628 RESID 28 (K): CA 59.844 59.844 59.150 0.694 RESID 28 (K): CB 32.169 32.169 32.444 -0.275 RESID 28 (K): H 7.449 7.449 7.574 -0.125 RESID 29 (R): N 119.988 119.988 116.248 3.740 RESID 29 (R): HA 3.998 3.998 4.279 -0.281 RESID 29 (R): CA 59.876 59.876 57.154 2.722 RESID 29 (R): CB 30.829 30.829 30.252 0.577 RESID 29 (R): H 8.194 8.194 7.985 0.209 RESID 30 (L): N 119.547 119.547 120.236 -0.689 RESID 30 (L): HA 3.849 3.849 4.229 -0.380 RESID 30 (L): C 177.351 177.351 178.844 -1.493 RESID 30 (L): CA 58.068 58.068 57.650 0.418 RESID 30 (L): CB 41.547 41.547 41.603 -0.056 RESID 30 (L): H 8.333 8.333 7.943 0.390 RESID 31 (Y): N 118.033 118.033 116.861 1.172 RESID 31 (Y): HA 3.895 3.895 4.228 -0.333 RESID 31 (Y): C 178.434 178.434 176.170 2.264 RESID 31 (Y): CA 61.391 61.391 59.721 1.670 RESID 31 (Y): CB 39.083 39.083 38.062 1.021 RESID 31 (Y): H 8.106 8.106 7.829 0.277 RESID 32 (E): N 117.126 117.126 115.543 1.583 RESID 32 (E): HA 3.926 3.926 3.835 0.091 RESID 32 (E): C 178.370 178.370 175.908 2.462 RESID 32 (E): CA 58.603 58.603 56.401 2.202 RESID 32 (E): CB 30.580 30.580 28.752 1.828 RESID 32 (E): H 8.260 8.260 7.775 0.485 RESID 33 (S): N 108.887 108.887 114.344 -5.457 RESID 33 (S): HA 4.910 4.910 4.696 0.214 RESID 33 (S): C 171.776 171.776 173.804 -2.028 RESID 33 (S): CA 60.399 60.399 58.680 1.719 RESID 33 (S): CB 67.057 67.057 65.197 1.860 RESID 33 (S): H 7.553 7.553 7.205 0.348 RESID 34 (V): N 120.097 120.097 121.655 -1.558 RESID 34 (V): CA 61.287 61.287 63.586 -2.299 RESID 34 (V): CB 34.048 34.048 32.803 1.245 RESID 34 (V): H 8.396 8.396 8.113 0.283 RESID 35 (S): HA 4.107 4.107 5.028 -0.921 RESID 35 (S): C 174.321 174.321 174.610 -0.289 RESID 35 (S): CA 58.771 58.771 56.964 1.807 RESID 35 (S): CB 66.899 66.899 65.594 1.305 RESID 36 (K): N 119.115 119.115 121.179 -2.064 RESID 36 (K): HA 4.016 4.016 4.122 -0.106 RESID 36 (K): C 179.407 179.407 178.356 1.051 RESID 36 (K): CA 60.728 60.728 58.286 2.442 RESID 36 (K): CB 32.746 32.746 32.423 0.323 RESID 36 (K): H 8.562 8.562 8.670 -0.108 RESID 37 (Q): N 118.142 118.142 117.874 0.268 RESID 37 (Q): HA 3.970 3.970 4.276 -0.306 RESID 37 (Q): C 177.580 177.580 178.131 -0.551 RESID 37 (Q): CA 59.134 59.134 58.306 0.828 RESID 37 (Q): CB 28.534 28.534 28.472 0.062 RESID 37 (Q): H 8.958 8.958 8.147 0.811 RESID 38 (A): N 121.173 121.173 123.143 -1.970 RESID 38 (A): HA 4.409 4.409 4.198 0.211 RESID 38 (A): C 181.081 181.081 178.972 2.109 RESID 38 (A): CA 55.065 55.065 54.215 0.850 RESID 38 (A): CB 19.574 19.574 18.066 1.508 RESID 38 (A): H 8.233 8.233 8.059 0.174 RESID 39 (W): N 121.046 121.046 119.869 1.177 RESID 39 (W): HA 4.898 4.898 4.339 0.559 RESID 39 (W): C 176.886 176.886 177.300 -0.414 RESID 39 (W): CA 60.403 60.403 60.179 0.224 RESID 39 (W): CB 30.640 30.640 29.602 1.038 RESID 39 (W): H 8.891 8.891 8.303 0.588 RESID 40 (Q): N 117.010 117.010 115.370 1.640 RESID 40 (Q): HA 3.715 3.715 4.005 -0.290 RESID 40 (Q): C 179.512 179.512 177.857 1.655 RESID 40 (Q): CA 59.159 59.159 58.196 0.963 RESID 40 (Q): CB 27.821 27.821 28.201 -0.381 RESID 40 (Q): H 8.541 8.541 7.546 0.995 RESID 41 (D): N 120.036 120.036 121.439 -1.403 RESID 41 (D): HA 4.396 4.396 4.368 0.028 RESID 41 (D): C 179.637 179.637 177.762 1.875 RESID 41 (D): CA 57.571 57.571 57.360 0.211 RESID 41 (D): CB 40.205 40.205 40.686 -0.481 RESID 41 (D): H 8.119 8.119 7.457 0.662 RESID 42 (W): N 123.295 123.295 120.995 2.300 RESID 42 (W): HA 3.992 3.992 4.242 -0.250 RESID 42 (W): C 176.559 176.559 178.095 -1.536 RESID 42 (W): CA 58.825 58.825 61.345 -2.520 RESID 42 (W): CB 30.101 30.101 29.398 0.703 RESID 42 (W): H 8.015 8.015 8.061 -0.046 RESID 43 (L): N 118.444 118.444 116.674 1.770 RESID 43 (L): HA 3.073 3.073 3.959 -0.886 RESID 43 (L): C 180.127 180.127 178.606 1.521 RESID 43 (L): CA 57.710 57.710 56.033 1.677 RESID 43 (L): CB 40.675 40.675 41.217 -0.542 RESID 43 (L): H 8.027 8.027 7.005 1.022 RESID 44 (K): N 117.577 117.577 120.463 -2.886 RESID 44 (K): HA 3.871 3.871 3.942 -0.071 RESID 44 (K): C 179.010 179.010 178.275 0.735 RESID 44 (K): CA 59.496 59.496 58.727 0.769 RESID 44 (K): CB 32.301 32.301 31.939 0.361 RESID 44 (K): H 7.065 7.065 7.569 -0.504 RESID 45 (Q): N 120.755 120.755 118.024 2.731 RESID 45 (Q): HA 3.834 3.834 3.937 -0.103 RESID 45 (Q): C 177.807 177.807 178.225 -0.418 RESID 45 (Q): CA 57.760 57.760 58.653 -0.893 RESID 45 (Q): CB 27.623 27.623 27.917 -0.294 RESID 45 (Q): H 7.033 7.033 7.669 -0.636 RESID 46 (Q): N 120.768 120.768 119.212 1.556 RESID 46 (Q): HA 3.065 3.065 3.758 -0.693 RESID 46 (Q): C 177.167 177.167 178.121 -0.954 RESID 46 (Q): CA 59.136 59.136 59.361 -0.225 RESID 46 (Q): CB 28.416 28.416 28.105 0.311 RESID 46 (Q): H 8.346 8.346 7.620 0.726 RESID 47 (T): N 114.925 114.925 115.658 -0.733 RESID 47 (T): HA 3.690 3.690 4.023 -0.333 RESID 47 (T): C 175.615 175.615 176.230 -0.615 RESID 47 (T): CA 66.804 66.804 66.087 0.717 RESID 47 (T): CB 68.895 68.895 68.197 0.698 RESID 47 (T): H 7.629 7.629 7.385 0.244 RESID 48 (M): N 120.050 120.050 120.972 -0.922 RESID 48 (M): HA 4.117 4.117 4.055 0.062 RESID 48 (M): C 177.928 177.928 178.544 -0.616 RESID 48 (M): CA 59.041 59.041 59.770 -0.729 RESID 48 (M): CB 31.985 31.985 32.382 -0.397 RESID 48 (M): H 7.077 7.077 7.643 -0.566 RESID 49 (L): N 120.156 120.156 119.851 0.305 RESID 49 (L): HA 3.991 3.991 4.108 -0.117 RESID 49 (L): C 180.284 180.284 179.221 1.063 RESID 49 (L): CA 58.157 58.157 57.980 0.177 RESID 49 (L): CB 42.723 42.723 41.001 1.722 RESID 49 (L): H 7.982 7.982 8.660 -0.678 RESID 50 (I): N 119.987 119.987 120.099 -0.112 RESID 50 (I): HA 3.487 3.487 3.502 -0.015 RESID 50 (I): C 178.074 178.074 177.745 0.329 RESID 50 (I): CA 65.734 65.734 65.657 0.077 RESID 50 (I): CB 38.622 38.622 37.555 1.067 RESID 50 (I): H 8.275 8.275 8.038 0.237 RESID 51 (N): N 117.331 117.331 117.058 0.273 RESID 51 (N): HA 4.493 4.493 4.473 0.020 RESID 51 (N): C 178.621 178.621 177.078 1.543 RESID 51 (N): CA 55.787 55.787 55.772 0.015 RESID 51 (N): CB 38.273 38.273 38.855 -0.582 RESID 51 (N): H 7.902 7.902 8.324 -0.422 RESID 52 (E): N 120.128 120.128 120.999 -0.871 RESID 52 (E): HA 4.006 4.006 4.159 -0.153 RESID 52 (E): C 177.628 177.628 177.816 -0.188 RESID 52 (E): CA 59.034 59.034 59.090 -0.056 RESID 52 (E): CB 29.714 29.714 29.854 -0.140 RESID 52 (E): H 8.958 8.958 8.291 0.667 RESID 53 (N): N 112.872 112.872 115.766 -2.894 RESID 53 (N): HA 4.666 4.666 4.551 0.115 RESID 53 (N): C 173.022 173.022 175.372 -2.350 RESID 53 (N): CA 53.416 53.416 54.261 -0.845 RESID 53 (N): CB 38.938 38.938 38.710 0.228 RESID 53 (N): H 7.535 7.535 8.274 -0.739 RESID 54 (R): N 118.579 118.579 115.558 3.021 RESID 54 (R): HA 3.975 3.975 4.040 -0.065 RESID 54 (R): C 176.170 176.170 175.532 0.638 RESID 54 (R): CA 56.615 56.615 56.554 0.061 RESID 54 (R): CB 27.180 27.180 27.338 -0.158 RESID 54 (R): H 7.696 7.696 7.395 0.301 RESID 55 (L): N 116.705 116.705 117.998 -1.293 RESID 55 (L): HA 4.097 4.097 4.225 -0.128 RESID 55 (L): C 176.242 176.242 177.280 -1.038 RESID 55 (L): CA 55.099 55.099 54.100 0.999 RESID 55 (L): CB 42.694 42.694 42.862 -0.168 RESID 55 (L): H 7.927 7.927 7.566 0.361 RESID 56 (N): N 120.616 120.616 118.742 1.874 RESID 56 (N): HA 4.708 4.708 4.955 -0.247 RESID 56 (N): C 176.058 176.058 175.690 0.368 RESID 56 (N): CA 51.440 51.440 51.801 -0.361 RESID 56 (N): CB 38.554 38.554 38.361 0.193 RESID 56 (N): H 8.530 8.530 8.536 -0.006 RESID 57 (M): N 121.659 121.659 122.798 -1.139 RESID 57 (M): HA 4.341 4.341 4.073 0.268 RESID 57 (M): C 176.694 176.694 176.946 -0.252 RESID 57 (M): CA 55.717 55.717 58.584 -2.867 RESID 57 (M): CB 30.266 30.266 32.671 -2.405 RESID 57 (M): H 8.628 8.628 8.295 0.333 RESID 58 (A): N 120.515 120.515 119.460 1.055 RESID 58 (A): HA 4.267 4.267 4.173 0.094 RESID 58 (A): C 177.625 177.625 177.765 -0.140 RESID 58 (A): CA 52.643 52.643 53.304 -0.661 RESID 58 (A): CB 18.667 18.667 18.773 -0.105 RESID 58 (A): H 7.988 7.988 7.896 0.092 RESID 59 (D): N 121.926 121.926 116.770 5.156 RESID 59 (D): CA 50.871 50.871 51.695 -0.824 RESID 59 (D): CB 42.450 42.450 42.030 0.420 RESID 59 (D): H 8.024 8.024 7.908 0.116 RESID 60 (P): HA 4.186 4.186 4.389 -0.203 RESID 60 (P): C 179.232 179.232 178.056 1.176 RESID 60 (P): CA 65.347 65.347 64.403 0.944 RESID 60 (P): CB 32.399 32.399 32.384 0.015 RESID 61 (R): N 117.390 117.390 118.709 -1.319 RESID 61 (R): HA 4.107 4.107 4.110 -0.003 RESID 61 (R): C 179.817 179.817 178.350 1.467 RESID 61 (R): CA 59.098 59.098 58.753 0.345 RESID 61 (R): CB 29.670 29.670 28.735 0.935 RESID 61 (R): H 8.597 8.597 8.581 0.016 RESID 62 (A): N 124.172 124.172 120.143 4.029 RESID 62 (A): HA 4.201 4.201 4.350 -0.149 RESID 62 (A): C 179.726 179.726 179.662 0.064 RESID 62 (A): CA 55.011 55.011 54.304 0.707 RESID 62 (A): CB 19.251 19.251 18.526 0.725 RESID 62 (A): H 7.597 7.597 7.640 -0.043 RESID 63 (R): N 116.483 116.483 118.099 -1.616 RESID 63 (R): HA 3.985 3.985 4.327 -0.342 RESID 63 (R): C 179.234 179.234 178.803 0.431 RESID 63 (R): CA 60.029 60.029 57.666 2.363 RESID 63 (R): CB 29.806 29.806 29.677 0.129 RESID 63 (R): H 7.640 7.640 7.816 -0.176 RESID 64 (Q): N 119.143 119.143 118.935 0.208 RESID 64 (Q): HA 4.095 4.095 4.256 -0.161 RESID 64 (Q): C 178.261 178.261 177.236 1.025 RESID 64 (Q): CA 59.183 59.183 58.032 1.151 RESID 64 (Q): CB 28.266 28.266 29.136 -0.869 RESID 64 (Q): H 8.114 8.114 8.438 -0.324 RESID 65 (Y): N 121.413 121.413 119.971 1.442 RESID 65 (Y): HA 4.321 4.321 4.331 -0.010 RESID 65 (Y): C 180.478 180.478 177.646 2.832 RESID 65 (Y): CA 61.407 61.407 61.157 0.250 RESID 65 (Y): CB 37.831 37.831 38.855 -1.024 RESID 65 (Y): H 7.929 7.929 7.645 0.284 RESID 66 (L): N 119.499 119.499 120.328 -0.829 RESID 66 (L): HA 3.870 3.870 3.871 -0.001 RESID 66 (L): C 180.847 180.847 179.135 1.712 RESID 66 (L): CA 57.959 57.959 57.885 0.074 RESID 66 (L): CB 41.522 41.522 41.986 -0.464 RESID 66 (L): H 8.328 8.328 7.774 0.554 RESID 67 (M): N 122.316 122.316 116.690 5.626 RESID 67 (M): HA 4.100 4.100 4.257 -0.157 RESID 67 (M): C 178.402 178.402 177.898 0.504 RESID 67 (M): CA 59.693 59.693 58.818 0.875 RESID 67 (M): CB 32.202 32.202 32.413 -0.211 RESID 67 (M): H 8.480 8.480 7.812 0.668 RESID 68 (K): N 120.460 120.460 117.633 2.827 RESID 68 (K): HA 4.160 4.160 4.177 -0.017 RESID 68 (K): C 179.963 179.963 179.041 0.922 RESID 68 (K): CA 58.857 58.857 58.507 0.350 RESID 68 (K): CB 31.276 31.276 31.858 -0.582 RESID 68 (K): H 8.024 8.024 7.803 0.221 RESID 69 (Q): N 117.834 117.834 117.497 0.337 RESID 69 (Q): HA 3.858 3.858 4.289 -0.431 RESID 69 (Q): C 178.013 178.013 177.562 0.451 RESID 69 (Q): CA 58.097 58.097 57.820 0.277 RESID 69 (Q): CB 27.601 27.601 28.723 -1.122 RESID 69 (Q): H 8.281 8.281 8.092 0.189 RESID 70 (T): N 119.066 119.066 115.928 3.138 RESID 70 (T): HA 2.666 2.666 4.389 -1.723 RESID 70 (T): C 175.189 175.189 175.488 -0.299 RESID 70 (T): CA 66.732 66.732 65.617 1.115 RESID 70 (T): CB 68.451 68.451 68.959 -0.508 RESID 70 (T): H 8.245 8.245 7.802 0.443 RESID 71 (E): N 121.112 121.112 121.863 -0.751 RESID 71 (E): HA 3.873 3.873 4.129 -0.256 RESID 71 (E): C 177.903 177.903 178.044 -0.141 RESID 71 (E): CA 60.325 60.325 59.445 0.880 RESID 71 (E): CB 30.065 30.065 29.777 0.288 RESID 71 (E): H 7.872 7.872 8.282 -0.410 RESID 72 (K): N 118.112 118.112 118.317 -0.205 RESID 72 (K): HA 3.853 3.853 4.056 -0.203 RESID 72 (K): C 178.447 178.447 178.315 0.132 RESID 72 (K): CA 59.199 59.199 58.715 0.484 RESID 72 (K): CB 32.705 32.705 32.026 0.679 RESID 72 (K): H 7.932 7.932 7.628 0.304 RESID 73 (Y): N 119.703 119.703 119.910 -0.207 RESID 73 (Y): HA 3.704 3.704 4.225 -0.521 RESID 73 (Y): C 176.953 176.953 177.126 -0.173 RESID 73 (Y): CA 61.540 61.540 61.259 0.281 RESID 73 (Y): CB 38.266 38.266 38.451 -0.185 RESID 73 (Y): H 7.800 7.800 7.616 0.184 RESID 74 (F): N 111.749 111.749 117.248 -5.499 RESID 74 (F): HA 3.886 3.886 3.980 -0.094 RESID 74 (F): C 176.300 176.300 176.803 -0.503 RESID 74 (F): CA 61.784 61.784 59.417 2.367 RESID 74 (F): CB 39.690 39.690 39.411 0.279 RESID 74 (F): H 7.139 7.139 7.514 -0.375 RESID 75 (F): N 114.845 114.845 118.196 -3.351 RESID 75 (F): HA 5.009 5.009 4.082 0.927 RESID 75 (F): C 176.448 176.448 176.373 0.075 RESID 75 (F): CA 56.575 56.575 57.847 -1.272 RESID 75 (F): CB 40.353 40.353 38.413 1.940 RESID 75 (F): H 8.275 8.275 7.525 0.750 RESID 76 (G): N 109.977 109.977 108.211 1.766 RESID 76 (G): C 173.602 173.602 174.579 -0.977 RESID 76 (G): CA 45.375 45.375 45.499 -0.124 RESID 76 (G): H 7.836 7.836 7.708 0.128 RESID 77 (E): N 120.068 120.068 123.529 -3.461 RESID 77 (E): HA 4.259 4.259 4.005 0.254 RESID 77 (E): C 176.925 176.925 178.462 -1.537 RESID 77 (E): CA 56.647 56.647 58.393 -1.746 RESID 77 (E): CB 30.694 30.694 29.482 1.212 RESID 77 (E): H 8.445 8.445 8.524 -0.079 RESID 78 (G): N 110.135 110.135 107.823 2.312 RESID 78 (G): C 174.241 174.241 173.163 1.078 RESID 78 (G): CA 45.368 45.368 44.386 0.982 RESID 78 (G): H 8.457 8.457 7.864 0.593 RESID 79 (A): N 123.773 123.773 121.623 2.150 RESID 79 (A): HA 4.208 4.208 4.484 -0.276 RESID 79 (A): C 177.657 177.657 175.391 2.266 RESID 79 (A): CA 52.782 52.782 51.071 1.711 RESID 79 (A): CB 19.145 19.145 20.706 -1.561 RESID 79 (A): H 8.195 8.195 7.247 0.948 RESID 80 (D): N 118.833 118.833 120.933 -2.100 RESID 80 (D): HA 4.473 4.473 4.755 -0.282 RESID 80 (D): C 176.374 176.374 175.653 0.721 RESID 80 (D): CA 54.383 54.383 54.028 0.355 RESID 80 (D): CB 40.940 40.940 40.020 0.920 RESID 80 (D): H 8.347 8.347 8.454 -0.107 RESID 81 (Q): N 120.376 120.376 119.282 1.094 RESID 81 (Q): HA 4.225 4.225 4.466 -0.241 RESID 81 (Q): C 176.029 176.029 175.071 0.958 RESID 81 (Q): CA 55.969 55.969 55.176 0.793 RESID 81 (Q): CB 29.242 29.242 30.172 -0.930 RESID 81 (Q): H 8.188 8.188 7.840 0.348 RESID 82 (A): N 124.734 124.734 123.295 1.439 RESID 82 (A): HA 4.271 4.271 4.102 0.169 RESID 82 (A): C 178.011 178.011 177.192 0.819 RESID 82 (A): CA 52.680 52.680 52.715 -0.035 RESID 82 (A): CB 19.023 19.023 18.074 0.949 RESID 82 (A): H 8.307 8.307 8.614 -0.307 RESID 83 (S): N 114.999 114.999 114.182 0.817 RESID 83 (S): HA 4.368 4.368 4.441 -0.073 RESID 83 (S): C 175.141 175.141 175.088 0.053 RESID 83 (S): CA 58.843 58.843 57.652 1.191 RESID 83 (S): CB 63.849 63.849 63.748 0.100 RESID 83 (S): H 8.269 8.269 8.367 -0.098 RESID 84 (G): N 110.722 110.722 109.551 1.171 RESID 84 (G): C 173.457 173.457 173.409 0.048 RESID 84 (G): CA 45.168 45.168 45.064 0.104 RESID 84 (G): H 8.324 8.324 8.177 0.147 RESID 85 (Y): N 121.054 121.054 119.827 1.227 RESID 85 (Y): HA 4.395 4.395 4.877 -0.482 RESID 85 (Y): C 174.866 174.866 174.792 0.074 RESID 85 (Y): CA 58.433 58.433 57.530 0.903 RESID 85 (Y): CB 38.856 38.856 40.437 -1.581 RESID 85 (Y): H 7.982 7.982 7.914 0.068 RESID 86 (V): N 127.973 127.973 122.602 5.371 RESID 86 (V): CA 58.815 58.815 60.575 -1.760 RESID 86 (V): CB 33.360 33.360 33.210 0.150 RESID 86 (V): H 7.734 7.734 8.536 -0.802 RESID 88 (P): HA 4.320 4.320 4.419 -0.099 RESID 88 (P): C 176.654 176.654 176.406 0.248 RESID 88 (P): CA 62.735 62.735 62.519 0.216 RESID 88 (P): CB 32.007 32.007 32.101 -0.094 RESID 89 (A): N 124.497 124.497 122.691 1.806 RESID 89 (A): HA 4.213 4.213 4.336 -0.123 RESID 89 (A): C 177.739 177.739 178.644 -0.905 RESID 89 (A): CA 52.564 52.564 52.182 0.382 RESID 89 (A): CB 19.103 19.103 19.834 -0.731 RESID 89 (A): H 8.332 8.332 8.096 0.236 RESID 90 (Q): N 119.712 119.712 121.765 -2.053 RESID 90 (Q): HA 4.301 4.301 4.056 0.245 RESID 90 (Q): C 175.302 175.302 176.538 -1.236 RESID 90 (Q): CA 55.717 55.717 56.352 -0.635 RESID 90 (Q): CB 29.764 29.764 28.921 0.843 RESID 90 (Q): H 8.338 8.338 8.472 -0.134 N HA C CA CB H RESID 3 (R): 7.348 -0.146 0.806 0.004 -2.033 0.930 RESID 4 (M): 5.496 0.234 1.041 -1.821 -1.133 -0.106 RESID 5 (I): -1.768 -0.061 0.637 -0.459 0.941 0.304 RESID 6 (H): -0.536 -0.643 -2.031 1.290 -1.078 -0.141 RESID 7 (C): 3.813 0.091 2.252 2.023 2.859 -0.073 RESID 8 (A): 2.903 0.170 1.951 1.507 1.411 1.602 RESID 9 (K): 4.884 ----- ----- -0.992 0.245 2.180 RESID 10 (L): ----- -0.177 0.845 0.677 -0.359 ----- RESID 11 (G): 2.881 ----- -0.465 2.028 ----- 0.505 RESID 12 (K): -5.901 0.120 -0.058 -0.029 0.005 -0.581 RESID 13 (E): 1.374 0.523 0.658 0.125 -0.453 -0.062 RESID 14 (A): -0.767 -0.076 -0.411 0.972 1.524 0.520 RESID 15 (E): 1.568 0.073 1.173 1.573 -0.543 0.084 RESID 16 (G): 4.952 ----- -0.406 1.323 ----- 1.155 RESID 17 (L): 0.008 0.104 1.066 -0.089 0.885 1.549 RESID 18 (D): 1.124 -0.098 1.865 2.897 0.564 1.379 RESID 19 (F): -1.465 ----- ----- -0.106 0.350 0.289 RESID 21 (P): ----- -0.251 -1.783 -0.391 -1.612 ----- RESID 22 (L): -0.283 ----- ----- -0.334 0.430 -0.795 RESID 24 (G): -7.398 ----- 1.068 -0.096 ----- 0.800 RESID 25 (E): 2.609 -0.473 1.595 1.432 -0.514 -0.083 RESID 26 (L): 0.234 -0.069 -0.099 0.910 -0.902 0.722 RESID 27 (G): -3.235 ----- 0.083 0.997 ----- -1.693 RESID 28 (K): 1.965 -0.361 -0.628 0.694 -0.275 -0.125 RESID 29 (R): 3.740 -0.281 ----- 2.722 0.577 0.209 RESID 30 (L): -0.689 -0.380 -1.493 0.418 -0.056 0.390 RESID 31 (Y): 1.172 -0.333 2.264 1.670 1.021 0.277 RESID 32 (E): 1.583 0.091 2.462 2.202 1.828 0.485 RESID 33 (S): -5.457 0.214 -2.028 1.719 1.860 0.348 RESID 34 (V): -1.558 ----- ----- -2.299 1.245 0.283 RESID 35 (S): ----- -0.921 -0.289 1.807 1.305 ----- RESID 36 (K): -2.064 -0.106 1.051 2.442 0.323 -0.108 RESID 37 (Q): 0.268 -0.306 -0.551 0.828 0.062 0.811 RESID 38 (A): -1.970 0.211 2.109 0.850 1.508 0.174 RESID 39 (W): 1.177 0.559 -0.414 0.224 1.038 0.588 RESID 40 (Q): 1.640 -0.290 1.655 0.963 -0.381 0.995 RESID 41 (D): -1.403 0.028 1.875 0.211 -0.481 0.662 RESID 42 (W): 2.300 -0.250 -1.536 -2.520 0.703 -0.046 RESID 43 (L): 1.770 -0.886 1.521 1.677 -0.542 1.022 RESID 44 (K): -2.886 -0.071 0.735 0.769 0.361 -0.504 RESID 45 (Q): 2.731 -0.103 -0.418 -0.893 -0.294 -0.636 RESID 46 (Q): 1.556 -0.693 -0.954 -0.225 0.311 0.726 RESID 47 (T): -0.733 -0.333 -0.615 0.717 0.698 0.244 RESID 48 (M): -0.922 0.062 -0.616 -0.729 -0.397 -0.566 RESID 49 (L): 0.305 -0.117 1.063 0.177 1.722 -0.678 RESID 50 (I): -0.112 -0.015 0.329 0.077 1.067 0.237 RESID 51 (N): 0.273 0.020 1.543 0.015 -0.582 -0.422 RESID 52 (E): -0.871 -0.153 -0.188 -0.056 -0.140 0.667 RESID 53 (N): -2.894 0.115 -2.350 -0.845 0.228 -0.739 RESID 54 (R): 3.021 -0.065 0.638 0.061 -0.158 0.301 RESID 55 (L): -1.293 -0.128 -1.038 0.999 -0.168 0.361 RESID 56 (N): 1.874 -0.247 0.368 -0.361 0.193 -0.006 RESID 57 (M): -1.139 0.268 -0.252 -2.867 -2.405 0.333 RESID 58 (A): 1.055 0.094 -0.140 -0.661 -0.105 0.092 RESID 59 (D): 5.156 ----- ----- -0.824 0.420 0.116 RESID 60 (P): ----- -0.203 1.176 0.944 0.015 ----- RESID 61 (R): -1.319 -0.003 1.467 0.345 0.935 0.016 RESID 62 (A): 4.029 -0.149 0.064 0.707 0.725 -0.043 RESID 63 (R): -1.616 -0.342 0.431 2.363 0.129 -0.176 RESID 64 (Q): 0.208 -0.161 1.025 1.151 -0.869 -0.324 RESID 65 (Y): 1.442 -0.010 2.832 0.250 -1.024 0.284 RESID 66 (L): -0.829 -0.001 1.712 0.074 -0.464 0.554 RESID 67 (M): 5.626 -0.157 0.504 0.875 -0.211 0.668 RESID 68 (K): 2.827 -0.017 0.922 0.350 -0.582 0.221 RESID 69 (Q): 0.337 -0.431 0.451 0.277 -1.122 0.189 RESID 70 (T): 3.138 -1.723 -0.299 1.115 -0.508 0.443 RESID 71 (E): -0.751 -0.256 -0.141 0.880 0.288 -0.410 RESID 72 (K): -0.205 -0.203 0.132 0.484 0.679 0.304 RESID 73 (Y): -0.207 -0.521 -0.173 0.281 -0.185 0.184 RESID 74 (F): -5.499 -0.094 -0.503 2.367 0.279 -0.375 RESID 75 (F): -3.351 0.927 0.075 -1.272 1.940 0.750 RESID 76 (G): 1.766 ----- -0.977 -0.124 ----- 0.128 RESID 77 (E): -3.461 0.254 -1.537 -1.746 1.212 -0.079 RESID 78 (G): 2.312 ----- 1.078 0.982 ----- 0.593 RESID 79 (A): 2.150 -0.276 2.266 1.711 -1.561 0.948 RESID 80 (D): -2.100 -0.282 0.721 0.355 0.920 -0.107 RESID 81 (Q): 1.094 -0.241 0.958 0.793 -0.930 0.348 RESID 82 (A): 1.439 0.169 0.819 -0.035 0.949 -0.307 RESID 83 (S): 0.817 -0.073 0.053 1.191 0.100 -0.098 RESID 84 (G): 1.171 ----- 0.048 0.104 ----- 0.147 RESID 85 (Y): 1.227 -0.482 0.074 0.903 -1.581 0.068 RESID 86 (V): 5.371 ----- ----- -1.760 0.150 -0.802 RESID 88 (P): ----- -0.099 0.248 0.216 -0.094 ----- RESID 89 (A): 1.806 -0.123 -0.905 0.382 -0.731 0.236 RESID 90 (Q): -2.053 0.245 -1.236 -0.635 0.843 -0.134 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 81 Average Difference: -0.500 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 84 Average Difference: 0.134 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 79 Average Difference: -0.316 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 86 Average Difference: -0.411 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 79 Average Difference: -0.130 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 81 Average Difference: -0.204 +/- 0.602 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 125.451 0.130 RESID 2 (A): HA 4.204 4.204 4.546 -0.342 RESID 2 (A): C 176.764 176.764 176.836 -0.072 RESID 2 (A): CA 52.280 52.280 52.627 -0.347 RESID 2 (A): CB 19.494 19.494 19.678 -0.184 RESID 2 (A): H 8.203 8.203 8.439 -0.236 RESID 3 (R): N 123.058 123.058 116.608 6.450 RESID 3 (R): HA 4.247 4.247 4.453 -0.206 RESID 3 (R): C 174.914 174.914 174.304 0.610 RESID 3 (R): CA 55.678 55.678 55.717 -0.039 RESID 3 (R): CB 31.276 31.276 32.717 -1.441 RESID 3 (R): H 8.649 8.649 7.989 0.660 RESID 4 (M): N 125.010 125.010 118.899 6.111 RESID 4 (M): HA 4.966 4.966 4.886 0.080 RESID 4 (M): C 176.144 176.144 174.620 1.524 RESID 4 (M): CA 53.311 53.311 54.858 -1.547 RESID 4 (M): CB 32.120 32.120 34.004 -1.883 RESID 4 (M): H 8.427 8.427 8.371 0.056 RESID 5 (I): N 117.850 117.850 117.003 0.847 RESID 5 (I): HA 4.623 4.623 4.649 -0.026 RESID 5 (I): C 174.207 174.207 173.887 0.320 RESID 5 (I): CA 58.353 58.353 58.835 -0.482 RESID 5 (I): CB 42.910 42.910 41.892 1.018 RESID 5 (I): H 8.860 8.860 8.692 0.168 RESID 6 (H): N 120.378 120.378 117.588 2.790 RESID 6 (H): HA 4.301 4.301 4.942 -0.641 RESID 6 (H): C 173.087 173.087 174.987 -1.900 RESID 6 (H): CA 56.131 56.131 53.776 2.355 RESID 6 (H): CB 28.508 28.508 28.099 0.409 RESID 6 (H): H 8.506 8.506 8.216 0.290 RESID 7 (C): N 131.021 131.021 124.744 6.277 RESID 7 (C): HA 4.154 4.154 3.945 0.209 RESID 7 (C): C 177.621 177.621 175.560 2.061 RESID 7 (C): CA 61.346 61.346 59.786 1.560 RESID 7 (C): CB 31.004 31.004 27.925 3.079 RESID 7 (C): H 7.873 7.873 8.104 -0.231 RESID 8 (A): N 133.325 133.325 130.218 3.107 RESID 8 (A): HA 4.229 4.229 4.125 0.104 RESID 8 (A): C 178.608 178.608 176.951 1.657 RESID 8 (A): CA 54.478 54.478 53.393 1.085 RESID 8 (A): CB 19.264 19.264 17.893 1.371 RESID 8 (A): H 9.543 9.543 8.078 1.465 RESID 9 (K): N 122.128 122.128 116.301 5.827 RESID 9 (K): CA 56.353 56.353 57.377 -1.024 RESID 9 (K): CB 33.619 33.619 33.919 -0.300 RESID 9 (K): H 9.739 9.739 7.678 2.061 RESID 10 (L): HA 4.194 4.194 4.363 -0.169 RESID 10 (L): C 178.870 178.870 177.609 1.261 RESID 10 (L): CA 55.934 55.934 56.224 -0.290 RESID 10 (L): CB 42.693 42.693 42.945 -0.252 RESID 11 (G): N 107.385 107.385 102.927 4.458 RESID 11 (G): C 173.268 173.268 173.607 -0.339 RESID 11 (G): CA 46.756 46.756 44.922 1.833 RESID 11 (G): H 8.258 8.258 7.785 0.473 RESID 12 (K): N 112.456 112.456 118.582 -6.126 RESID 12 (K): HA 4.547 4.547 4.749 -0.202 RESID 12 (K): C 173.822 173.822 174.520 -0.698 RESID 12 (K): CA 53.523 53.523 53.375 0.148 RESID 12 (K): CB 35.156 35.156 33.998 1.157 RESID 12 (K): H 6.772 6.772 7.779 -1.007 RESID 13 (E): N 121.058 121.058 119.839 1.219 RESID 13 (E): HA 4.874 4.874 4.630 0.244 RESID 13 (E): C 176.290 176.290 175.978 0.312 RESID 13 (E): CA 56.291 56.291 55.937 0.354 RESID 13 (E): CB 29.827 29.827 29.939 -0.112 RESID 13 (E): H 8.402 8.402 8.474 -0.072 RESID 14 (A): N 127.978 127.978 127.692 0.286 RESID 14 (A): HA 4.514 4.514 4.894 -0.380 RESID 14 (A): C 175.156 175.156 175.738 -0.582 RESID 14 (A): CA 51.437 51.437 50.183 1.254 RESID 14 (A): CB 23.586 23.586 22.020 1.566 RESID 14 (A): H 9.330 9.330 8.861 0.469 RESID 15 (E): N 120.272 120.272 118.999 1.273 RESID 15 (E): HA 4.573 4.573 4.462 0.111 RESID 15 (E): C 178.292 178.292 177.148 1.144 RESID 15 (E): CA 57.645 57.645 56.769 0.876 RESID 15 (E): CB 30.016 30.016 30.634 -0.618 RESID 15 (E): H 8.560 8.560 8.617 -0.057 RESID 16 (G): N 113.246 113.246 107.851 5.395 RESID 16 (G): C 172.877 172.877 173.955 -1.078 RESID 16 (G): CA 44.636 44.636 43.797 0.839 RESID 16 (G): H 9.236 9.236 8.128 1.108 RESID 17 (L): N 120.058 120.058 122.155 -2.097 RESID 17 (L): HA 3.960 3.960 4.058 -0.098 RESID 17 (L): C 177.457 177.457 177.640 -0.183 RESID 17 (L): CA 55.375 55.375 56.748 -1.373 RESID 17 (L): CB 43.355 43.355 42.547 0.808 RESID 17 (L): H 9.482 9.482 8.482 1.000 RESID 18 (D): N 118.600 118.600 117.406 1.194 RESID 18 (D): HA 4.531 4.531 4.466 0.065 RESID 18 (D): C 175.929 175.929 174.663 1.266 RESID 18 (D): CA 56.544 56.544 55.700 0.844 RESID 18 (D): CB 41.655 41.655 39.772 1.883 RESID 18 (D): H 8.848 8.848 8.261 0.587 RESID 19 (F): N 113.195 113.195 117.732 -4.537 RESID 19 (F): CA 55.070 55.070 53.827 1.244 RESID 19 (F): CB 38.588 38.588 40.855 -2.268 RESID 19 (F): H 7.108 7.108 7.662 -0.554 RESID 21 (P): HA 4.357 4.357 4.232 0.125 RESID 21 (P): C 174.627 174.627 176.181 -1.554 RESID 21 (P): CA 63.914 63.914 64.282 -0.368 RESID 21 (P): CB 31.431 31.431 32.170 -0.739 RESID 22 (L): N 117.643 117.643 119.523 -1.880 RESID 22 (L): CA 51.462 51.462 51.205 0.257 RESID 22 (L): CB 46.011 46.011 43.276 2.736 RESID 22 (L): H 6.788 6.788 7.607 -0.819 RESID 24 (G): N 105.443 105.443 108.916 -3.473 RESID 24 (G): C 175.297 175.297 175.596 -0.299 RESID 24 (G): CA 45.381 45.381 44.272 1.109 RESID 24 (G): H 8.367 8.367 7.818 0.549 RESID 25 (E): N 122.031 122.031 118.285 3.746 RESID 25 (E): HA 3.887 3.887 4.222 -0.335 RESID 25 (E): C 179.015 179.015 177.344 1.671 RESID 25 (E): CA 59.283 59.283 57.712 1.571 RESID 25 (E): CB 29.176 29.176 29.842 -0.666 RESID 25 (E): H 8.737 8.737 8.601 0.136 RESID 26 (L): N 120.531 120.531 120.374 0.157 RESID 26 (L): HA 4.104 4.104 4.383 -0.279 RESID 26 (L): C 178.836 178.836 178.688 0.148 RESID 26 (L): CA 57.981 57.981 56.850 1.131 RESID 26 (L): CB 40.939 40.939 42.091 -1.152 RESID 26 (L): H 8.852 8.852 7.848 1.004 RESID 27 (G): N 102.599 102.599 105.431 -2.832 RESID 27 (G): C 175.874 175.874 175.905 -0.031 RESID 27 (G): CA 48.024 48.024 47.411 0.613 RESID 27 (G): H 6.894 6.894 8.586 -1.692 RESID 28 (K): N 122.738 122.738 119.399 3.339 RESID 28 (K): HA 3.914 3.914 4.486 -0.572 RESID 28 (K): C 177.965 177.965 178.474 -0.509 RESID 28 (K): CA 59.844 59.844 58.804 1.040 RESID 28 (K): CB 32.169 32.169 32.137 0.032 RESID 28 (K): H 7.449 7.449 7.556 -0.107 RESID 29 (R): N 119.988 119.988 118.233 1.755 RESID 29 (R): HA 3.998 3.998 4.332 -0.334 RESID 29 (R): CA 59.876 59.876 57.769 2.107 RESID 29 (R): CB 30.829 30.829 30.271 0.558 RESID 29 (R): H 8.194 8.194 7.788 0.406 RESID 30 (L): N 119.547 119.547 120.155 -0.608 RESID 30 (L): HA 3.849 3.849 4.479 -0.630 RESID 30 (L): C 177.351 177.351 178.304 -0.953 RESID 30 (L): CA 58.068 58.068 58.132 -0.064 RESID 30 (L): CB 41.547 41.547 42.795 -1.248 RESID 30 (L): H 8.333 8.333 8.073 0.260 RESID 31 (Y): N 118.033 118.033 116.968 1.065 RESID 31 (Y): HA 3.895 3.895 4.175 -0.280 RESID 31 (Y): C 178.434 178.434 176.263 2.171 RESID 31 (Y): CA 61.391 61.391 59.999 1.392 RESID 31 (Y): CB 39.083 39.083 37.942 1.141 RESID 31 (Y): H 8.106 8.106 7.904 0.202 RESID 32 (E): N 117.126 117.126 116.200 0.926 RESID 32 (E): HA 3.926 3.926 3.739 0.187 RESID 32 (E): C 178.370 178.370 176.012 2.358 RESID 32 (E): CA 58.603 58.603 56.688 1.915 RESID 32 (E): CB 30.580 30.580 28.758 1.822 RESID 32 (E): H 8.260 8.260 7.663 0.597 RESID 33 (S): N 108.887 108.887 113.924 -5.037 RESID 33 (S): HA 4.910 4.910 4.355 0.555 RESID 33 (S): C 171.776 171.776 173.901 -2.125 RESID 33 (S): CA 60.399 60.399 58.907 1.492 RESID 33 (S): CB 67.057 67.057 65.374 1.683 RESID 33 (S): H 7.553 7.553 7.255 0.298 RESID 34 (V): N 120.097 120.097 121.402 -1.305 RESID 34 (V): CA 61.287 61.287 62.937 -1.650 RESID 34 (V): CB 34.048 34.048 32.718 1.330 RESID 34 (V): H 8.396 8.396 7.969 0.427 RESID 35 (S): HA 4.107 4.107 4.898 -0.791 RESID 35 (S): C 174.321 174.321 174.358 -0.037 RESID 35 (S): CA 58.771 58.771 55.745 3.026 RESID 35 (S): CB 66.899 66.899 65.346 1.553 RESID 36 (K): N 119.115 119.115 120.985 -1.870 RESID 36 (K): HA 4.016 4.016 4.223 -0.207 RESID 36 (K): C 179.407 179.407 177.626 1.781 RESID 36 (K): CA 60.728 60.728 57.917 2.811 RESID 36 (K): CB 32.746 32.746 32.549 0.197 RESID 36 (K): H 8.562 8.562 8.391 0.171 RESID 37 (Q): N 118.142 118.142 118.771 -0.629 RESID 37 (Q): HA 3.970 3.970 4.276 -0.306 RESID 37 (Q): C 177.580 177.580 177.745 -0.165 RESID 37 (Q): CA 59.134 59.134 58.031 1.103 RESID 37 (Q): CB 28.534 28.534 28.765 -0.231 RESID 37 (Q): H 8.958 8.958 7.549 1.409 RESID 38 (A): N 121.173 121.173 122.708 -1.535 RESID 38 (A): HA 4.409 4.409 4.195 0.214 RESID 38 (A): C 181.081 181.081 178.486 2.595 RESID 38 (A): CA 55.065 55.065 53.681 1.384 RESID 38 (A): CB 19.574 19.574 17.782 1.792 RESID 38 (A): H 8.233 8.233 8.202 0.031 RESID 39 (W): N 121.046 121.046 120.306 0.740 RESID 39 (W): HA 4.898 4.898 4.015 0.883 RESID 39 (W): C 176.886 176.886 177.376 -0.490 RESID 39 (W): CA 60.403 60.403 60.180 0.223 RESID 39 (W): CB 30.640 30.640 29.440 1.200 RESID 39 (W): H 8.891 8.891 7.737 1.154 RESID 40 (Q): N 117.010 117.010 116.285 0.725 RESID 40 (Q): HA 3.715 3.715 3.685 0.030 RESID 40 (Q): C 179.512 179.512 177.994 1.518 RESID 40 (Q): CA 59.159 59.159 58.996 0.163 RESID 40 (Q): CB 27.821 27.821 28.260 -0.439 RESID 40 (Q): H 8.541 8.541 7.569 0.972 RESID 41 (D): N 120.036 120.036 119.476 0.560 RESID 41 (D): HA 4.396 4.396 4.438 -0.042 RESID 41 (D): C 179.637 179.637 178.405 1.232 RESID 41 (D): CA 57.571 57.571 56.845 0.726 RESID 41 (D): CB 40.205 40.205 40.679 -0.474 RESID 41 (D): H 8.119 8.119 8.278 -0.159 RESID 42 (W): N 123.295 123.295 119.328 3.967 RESID 42 (W): HA 3.992 3.992 4.457 -0.465 RESID 42 (W): C 176.559 176.559 178.321 -1.762 RESID 42 (W): CA 58.825 58.825 59.947 -1.122 RESID 42 (W): CB 30.101 30.101 29.655 0.446 RESID 42 (W): H 8.015 8.015 8.223 -0.208 RESID 43 (L): N 118.444 118.444 118.330 0.114 RESID 43 (L): HA 3.073 3.073 4.001 -0.928 RESID 43 (L): C 180.127 180.127 178.282 1.845 RESID 43 (L): CA 57.710 57.710 57.358 0.352 RESID 43 (L): CB 40.675 40.675 40.952 -0.277 RESID 43 (L): H 8.027 8.027 7.985 0.042 RESID 44 (K): N 117.577 117.577 119.969 -2.392 RESID 44 (K): HA 3.871 3.871 3.836 0.035 RESID 44 (K): C 179.010 179.010 178.758 0.252 RESID 44 (K): CA 59.496 59.496 59.390 0.106 RESID 44 (K): CB 32.301 32.301 32.029 0.272 RESID 44 (K): H 7.065 7.065 7.856 -0.791 RESID 45 (Q): N 120.755 120.755 117.703 3.052 RESID 45 (Q): HA 3.834 3.834 4.023 -0.189 RESID 45 (Q): C 177.807 177.807 178.243 -0.436 RESID 45 (Q): CA 57.760 57.760 58.553 -0.793 RESID 45 (Q): CB 27.623 27.623 27.598 0.025 RESID 45 (Q): H 7.033 7.033 7.746 -0.713 RESID 46 (Q): N 120.768 120.768 118.336 2.432 RESID 46 (Q): HA 3.065 3.065 3.993 -0.928 RESID 46 (Q): C 177.167 177.167 178.091 -0.924 RESID 46 (Q): CA 59.136 59.136 59.370 -0.234 RESID 46 (Q): CB 28.416 28.416 28.430 -0.014 RESID 46 (Q): H 8.346 8.346 7.652 0.694 RESID 47 (T): N 114.925 114.925 114.654 0.271 RESID 47 (T): HA 3.690 3.690 4.296 -0.606 RESID 47 (T): C 175.615 175.615 175.821 -0.206 RESID 47 (T): CA 66.804 66.804 65.668 1.136 RESID 47 (T): CB 68.895 68.895 68.964 -0.069 RESID 47 (T): H 7.629 7.629 7.530 0.099 RESID 48 (M): N 120.050 120.050 121.684 -1.634 RESID 48 (M): HA 4.117 4.117 4.208 -0.091 RESID 48 (M): C 177.928 177.928 178.523 -0.595 RESID 48 (M): CA 59.041 59.041 58.338 0.703 RESID 48 (M): CB 31.985 31.985 31.872 0.113 RESID 48 (M): H 7.077 7.077 7.599 -0.522 RESID 49 (L): N 120.156 120.156 119.367 0.789 RESID 49 (L): HA 3.991 3.991 4.126 -0.135 RESID 49 (L): C 180.284 180.284 179.259 1.025 RESID 49 (L): CA 58.157 58.157 57.835 0.322 RESID 49 (L): CB 42.723 42.723 40.862 1.861 RESID 49 (L): H 7.982 7.982 8.486 -0.504 RESID 50 (I): N 119.987 119.987 119.580 0.407 RESID 50 (I): HA 3.487 3.487 3.589 -0.102 RESID 50 (I): C 178.074 178.074 177.571 0.503 RESID 50 (I): CA 65.734 65.734 65.366 0.368 RESID 50 (I): CB 38.622 38.622 37.655 0.967 RESID 50 (I): H 8.275 8.275 7.536 0.739 RESID 51 (N): N 117.331 117.331 116.416 0.915 RESID 51 (N): HA 4.493 4.493 4.586 -0.093 RESID 51 (N): C 178.621 178.621 176.625 1.996 RESID 51 (N): CA 55.787 55.787 55.750 0.037 RESID 51 (N): CB 38.273 38.273 39.122 -0.849 RESID 51 (N): H 7.902 7.902 7.987 -0.085 RESID 52 (E): N 120.128 120.128 119.490 0.638 RESID 52 (E): HA 4.006 4.006 4.228 -0.222 RESID 52 (E): C 177.628 177.628 177.245 0.383 RESID 52 (E): CA 59.034 59.034 58.310 0.724 RESID 52 (E): CB 29.714 29.714 29.920 -0.206 RESID 52 (E): H 8.958 8.958 8.127 0.831 RESID 53 (N): N 112.872 112.872 114.985 -2.113 RESID 53 (N): HA 4.666 4.666 4.795 -0.129 RESID 53 (N): C 173.022 173.022 174.580 -1.558 RESID 53 (N): CA 53.416 53.416 53.464 -0.048 RESID 53 (N): CB 38.938 38.938 39.587 -0.650 RESID 53 (N): H 7.535 7.535 8.031 -0.496 RESID 54 (R): N 118.579 118.579 118.692 -0.113 RESID 54 (R): HA 3.975 3.975 4.061 -0.086 RESID 54 (R): C 176.170 176.170 175.249 0.921 RESID 54 (R): CA 56.615 56.615 56.493 0.122 RESID 54 (R): CB 27.180 27.180 27.603 -0.423 RESID 54 (R): H 7.696 7.696 7.894 -0.198 RESID 55 (L): N 116.705 116.705 117.286 -0.581 RESID 55 (L): HA 4.097 4.097 4.242 -0.145 RESID 55 (L): C 176.242 176.242 176.829 -0.587 RESID 55 (L): CA 55.099 55.099 54.412 0.687 RESID 55 (L): CB 42.694 42.694 42.629 0.065 RESID 55 (L): H 7.927 7.927 7.498 0.429 RESID 56 (N): N 120.616 120.616 118.555 2.061 RESID 56 (N): HA 4.708 4.708 4.893 -0.185 RESID 56 (N): C 176.058 176.058 176.199 -0.141 RESID 56 (N): CA 51.440 51.440 52.475 -1.035 RESID 56 (N): CB 38.554 38.554 38.955 -0.400 RESID 56 (N): H 8.530 8.530 8.617 -0.087 RESID 57 (M): N 121.659 121.659 122.738 -1.079 RESID 57 (M): HA 4.341 4.341 4.151 0.190 RESID 57 (M): C 176.694 176.694 177.030 -0.336 RESID 57 (M): CA 55.717 55.717 58.321 -2.604 RESID 57 (M): CB 30.266 30.266 32.771 -2.505 RESID 57 (M): H 8.628 8.628 8.247 0.381 RESID 58 (A): N 120.515 120.515 119.741 0.774 RESID 58 (A): HA 4.267 4.267 4.163 0.104 RESID 58 (A): C 177.625 177.625 177.473 0.152 RESID 58 (A): CA 52.643 52.643 53.435 -0.792 RESID 58 (A): CB 18.667 18.667 18.794 -0.127 RESID 58 (A): H 7.988 7.988 8.114 -0.126 RESID 59 (D): N 121.926 121.926 115.223 6.703 RESID 59 (D): CA 50.871 50.871 50.833 0.038 RESID 59 (D): CB 42.450 42.450 40.617 1.833 RESID 59 (D): H 8.024 8.024 7.729 0.295 RESID 60 (P): HA 4.186 4.186 4.361 -0.175 RESID 60 (P): C 179.232 179.232 177.821 1.411 RESID 60 (P): CA 65.347 65.347 64.239 1.108 RESID 60 (P): CB 32.399 32.399 32.218 0.181 RESID 61 (R): N 117.390 117.390 118.651 -1.261 RESID 61 (R): HA 4.107 4.107 4.095 0.012 RESID 61 (R): C 179.817 179.817 178.399 1.418 RESID 61 (R): CA 59.098 59.098 58.574 0.524 RESID 61 (R): CB 29.670 29.670 28.627 1.043 RESID 61 (R): H 8.597 8.597 8.539 0.058 RESID 62 (A): N 124.172 124.172 120.301 3.871 RESID 62 (A): HA 4.201 4.201 4.307 -0.106 RESID 62 (A): C 179.726 179.726 179.594 0.132 RESID 62 (A): CA 55.011 55.011 54.327 0.684 RESID 62 (A): CB 19.251 19.251 18.612 0.639 RESID 62 (A): H 7.597 7.597 7.640 -0.043 RESID 63 (R): N 116.483 116.483 118.354 -1.871 RESID 63 (R): HA 3.985 3.985 4.195 -0.210 RESID 63 (R): C 179.234 179.234 178.642 0.592 RESID 63 (R): CA 60.029 60.029 58.909 1.120 RESID 63 (R): CB 29.806 29.806 30.277 -0.471 RESID 63 (R): H 7.640 7.640 8.161 -0.520 RESID 64 (Q): N 119.143 119.143 119.081 0.062 RESID 64 (Q): HA 4.095 4.095 4.144 -0.049 RESID 64 (Q): C 178.261 178.261 177.201 1.060 RESID 64 (Q): CA 59.183 59.183 58.606 0.577 RESID 64 (Q): CB 28.266 28.266 28.953 -0.687 RESID 64 (Q): H 8.114 8.114 8.333 -0.219 RESID 65 (Y): N 121.413 121.413 119.044 2.369 RESID 65 (Y): HA 4.321 4.321 4.360 -0.039 RESID 65 (Y): C 180.478 180.478 177.467 3.011 RESID 65 (Y): CA 61.407 61.407 60.799 0.608 RESID 65 (Y): CB 37.831 37.831 38.981 -1.150 RESID 65 (Y): H 7.929 7.929 7.626 0.303 RESID 66 (L): N 119.499 119.499 119.981 -0.482 RESID 66 (L): HA 3.870 3.870 3.863 0.007 RESID 66 (L): C 180.847 180.847 178.778 2.069 RESID 66 (L): CA 57.959 57.959 57.364 0.595 RESID 66 (L): CB 41.522 41.522 41.960 -0.438 RESID 66 (L): H 8.328 8.328 7.755 0.573 RESID 67 (M): N 122.316 122.316 117.516 4.800 RESID 67 (M): HA 4.100 4.100 4.150 -0.050 RESID 67 (M): C 178.402 178.402 177.794 0.608 RESID 67 (M): CA 59.693 59.693 58.008 1.685 RESID 67 (M): CB 32.202 32.202 31.587 0.615 RESID 67 (M): H 8.480 8.480 7.780 0.700 RESID 68 (K): N 120.460 120.460 117.729 2.731 RESID 68 (K): HA 4.160 4.160 4.176 -0.016 RESID 68 (K): C 179.963 179.963 179.359 0.604 RESID 68 (K): CA 58.857 58.857 58.373 0.484 RESID 68 (K): CB 31.276 31.276 31.737 -0.461 RESID 68 (K): H 8.024 8.024 7.438 0.586 RESID 69 (Q): N 117.834 117.834 118.225 -0.391 RESID 69 (Q): HA 3.858 3.858 4.174 -0.316 RESID 69 (Q): C 178.013 178.013 177.437 0.576 RESID 69 (Q): CA 58.097 58.097 58.149 -0.052 RESID 69 (Q): CB 27.601 27.601 29.325 -1.724 RESID 69 (Q): H 8.281 8.281 8.087 0.194 RESID 70 (T): N 119.066 119.066 115.603 3.463 RESID 70 (T): HA 2.666 2.666 3.870 -1.204 RESID 70 (T): C 175.189 175.189 175.384 -0.195 RESID 70 (T): CA 66.732 66.732 65.359 1.373 RESID 70 (T): CB 68.451 68.451 68.982 -0.531 RESID 70 (T): H 8.245 8.245 7.619 0.626 RESID 71 (E): N 121.112 121.112 121.428 -0.316 RESID 71 (E): HA 3.873 3.873 4.092 -0.219 RESID 71 (E): C 177.903 177.903 177.903 0.000 RESID 71 (E): CA 60.325 60.325 59.319 1.006 RESID 71 (E): CB 30.065 30.065 29.916 0.149 RESID 71 (E): H 7.872 7.872 8.437 -0.565 RESID 72 (K): N 118.112 118.112 118.273 -0.161 RESID 72 (K): HA 3.853 3.853 4.036 -0.183 RESID 72 (K): C 178.447 178.447 178.231 0.216 RESID 72 (K): CA 59.199 59.199 58.637 0.562 RESID 72 (K): CB 32.705 32.705 31.993 0.712 RESID 72 (K): H 7.932 7.932 7.578 0.354 RESID 73 (Y): N 119.703 119.703 119.823 -0.120 RESID 73 (Y): HA 3.704 3.704 4.185 -0.481 RESID 73 (Y): C 176.953 176.953 176.944 0.009 RESID 73 (Y): CA 61.540 61.540 60.801 0.739 RESID 73 (Y): CB 38.266 38.266 38.319 -0.054 RESID 73 (Y): H 7.800 7.800 7.673 0.127 RESID 74 (F): N 111.749 111.749 117.611 -5.862 RESID 74 (F): HA 3.886 3.886 4.448 -0.562 RESID 74 (F): C 176.300 176.300 177.305 -1.005 RESID 74 (F): CA 61.784 61.784 59.297 2.487 RESID 74 (F): CB 39.690 39.690 40.396 -0.706 RESID 74 (F): H 7.139 7.139 7.578 -0.439 RESID 75 (F): N 114.845 114.845 118.009 -3.164 RESID 75 (F): HA 5.009 5.009 4.375 0.634 RESID 75 (F): C 176.448 176.448 176.787 -0.339 RESID 75 (F): CA 56.575 56.575 58.435 -1.860 RESID 75 (F): CB 40.353 40.353 37.861 2.493 RESID 75 (F): H 8.275 8.275 7.575 0.700 RESID 76 (G): N 109.977 109.977 108.437 1.540 RESID 76 (G): C 173.602 173.602 174.263 -0.661 RESID 76 (G): CA 45.375 45.375 45.447 -0.072 RESID 76 (G): H 7.836 7.836 7.648 0.188 RESID 77 (E): N 120.068 120.068 121.048 -0.980 RESID 77 (E): HA 4.259 4.259 3.901 0.358 RESID 77 (E): C 176.925 176.925 177.602 -0.677 RESID 77 (E): CA 56.647 56.647 57.736 -1.089 RESID 77 (E): CB 30.694 30.694 29.732 0.963 RESID 77 (E): H 8.445 8.445 8.152 0.293 RESID 78 (G): N 110.135 110.135 106.769 3.366 RESID 78 (G): C 174.241 174.241 172.822 1.419 RESID 78 (G): CA 45.368 45.368 44.566 0.802 RESID 78 (G): H 8.457 8.457 8.168 0.289 RESID 79 (A): N 123.773 123.773 122.320 1.453 RESID 79 (A): HA 4.208 4.208 3.957 0.251 RESID 79 (A): C 177.657 177.657 174.832 2.825 RESID 79 (A): CA 52.782 52.782 51.815 0.967 RESID 79 (A): CB 19.145 19.145 20.638 -1.493 RESID 79 (A): H 8.195 8.195 7.317 0.878 RESID 80 (D): N 118.833 118.833 118.954 -0.121 RESID 80 (D): HA 4.473 4.473 4.858 -0.385 RESID 80 (D): C 176.374 176.374 175.884 0.490 RESID 80 (D): CA 54.383 54.383 54.394 -0.011 RESID 80 (D): CB 40.940 40.940 41.624 -0.684 RESID 80 (D): H 8.347 8.347 8.416 -0.069 RESID 81 (Q): N 120.376 120.376 118.633 1.743 RESID 81 (Q): HA 4.225 4.225 4.859 -0.634 RESID 81 (Q): C 176.029 176.029 174.395 1.634 RESID 81 (Q): CA 55.969 55.969 54.837 1.132 RESID 81 (Q): CB 29.242 29.242 31.978 -2.736 RESID 81 (Q): H 8.188 8.188 7.940 0.248 RESID 82 (A): N 124.734 124.734 124.575 0.159 RESID 82 (A): HA 4.271 4.271 4.725 -0.454 RESID 82 (A): C 178.011 178.011 176.292 1.719 RESID 82 (A): CA 52.680 52.680 52.636 0.044 RESID 82 (A): CB 19.023 19.023 19.223 -0.200 RESID 82 (A): H 8.307 8.307 8.741 -0.434 RESID 83 (S): N 114.999 114.999 113.482 1.517 RESID 83 (S): HA 4.368 4.368 4.530 -0.162 RESID 83 (S): C 175.141 175.141 173.249 1.892 RESID 83 (S): CA 58.843 58.843 58.404 0.439 RESID 83 (S): CB 63.849 63.849 64.188 -0.339 RESID 83 (S): H 8.269 8.269 7.810 0.459 RESID 84 (G): N 110.722 110.722 109.285 1.437 RESID 84 (G): C 173.457 173.457 172.557 0.900 RESID 84 (G): CA 45.168 45.168 45.497 -0.329 RESID 84 (G): H 8.324 8.324 8.268 0.056 RESID 85 (Y): N 121.054 121.054 120.614 0.440 RESID 85 (Y): HA 4.395 4.395 4.605 -0.210 RESID 85 (Y): C 174.866 174.866 174.938 -0.072 RESID 85 (Y): CA 58.433 58.433 57.562 0.871 RESID 85 (Y): CB 38.856 38.856 41.688 -2.832 RESID 85 (Y): H 7.982 7.982 8.040 -0.058 RESID 86 (V): N 127.973 127.973 118.657 9.316 RESID 86 (V): CA 58.815 58.815 62.234 -3.419 RESID 86 (V): CB 33.360 33.360 31.024 2.336 RESID 86 (V): H 7.734 7.734 8.550 -0.816 RESID 88 (P): HA 4.320 4.320 4.415 -0.095 RESID 88 (P): C 176.654 176.654 175.741 0.913 RESID 88 (P): CA 62.735 62.735 62.991 -0.256 RESID 88 (P): CB 32.007 32.007 32.487 -0.480 RESID 89 (A): N 124.497 124.497 121.952 2.545 RESID 89 (A): HA 4.213 4.213 4.376 -0.163 RESID 89 (A): C 177.739 177.739 176.198 1.541 RESID 89 (A): CA 52.564 52.564 51.761 0.803 RESID 89 (A): CB 19.103 19.103 20.406 -1.303 RESID 89 (A): H 8.332 8.332 7.961 0.371 RESID 90 (Q): N 119.712 119.712 120.357 -0.645 RESID 90 (Q): HA 4.301 4.301 4.713 -0.412 RESID 90 (Q): C 175.302 175.302 175.970 -0.668 RESID 90 (Q): CA 55.717 55.717 55.752 -0.035 RESID 90 (Q): CB 29.764 29.764 30.041 -0.277 RESID 90 (Q): H 8.338 8.338 8.532 -0.194 N HA C CA CB H RESID 3 (R): 6.450 -0.206 0.610 -0.039 -1.441 0.660 RESID 4 (M): 6.111 0.080 1.524 -1.547 -1.883 0.056 RESID 5 (I): 0.847 -0.026 0.320 -0.482 1.018 0.168 RESID 6 (H): 2.790 -0.641 -1.900 2.355 0.409 0.290 RESID 7 (C): 6.277 0.209 2.061 1.560 3.079 -0.231 RESID 8 (A): 3.107 0.104 1.657 1.085 1.371 1.465 RESID 9 (K): 5.827 ----- ----- -1.024 -0.300 2.061 RESID 10 (L): ----- -0.169 1.261 -0.290 -0.252 ----- RESID 11 (G): 4.458 ----- -0.339 1.833 ----- 0.473 RESID 12 (K): -6.126 -0.202 -0.698 0.148 1.157 -1.007 RESID 13 (E): 1.219 0.244 0.312 0.354 -0.112 -0.072 RESID 14 (A): 0.286 -0.380 -0.582 1.254 1.566 0.469 RESID 15 (E): 1.273 0.111 1.144 0.876 -0.618 -0.057 RESID 16 (G): 5.395 ----- -1.078 0.839 ----- 1.108 RESID 17 (L): -2.097 -0.098 -0.183 -1.373 0.808 1.000 RESID 18 (D): 1.194 0.065 1.266 0.844 1.883 0.587 RESID 19 (F): -4.537 ----- ----- 1.244 -2.268 -0.554 RESID 21 (P): ----- 0.125 -1.554 -0.368 -0.739 ----- RESID 22 (L): -1.880 ----- ----- 0.257 2.736 -0.819 RESID 24 (G): -3.473 ----- -0.299 1.109 ----- 0.549 RESID 25 (E): 3.746 -0.335 1.671 1.571 -0.666 0.136 RESID 26 (L): 0.157 -0.279 0.148 1.131 -1.152 1.004 RESID 27 (G): -2.832 ----- -0.031 0.613 ----- -1.692 RESID 28 (K): 3.339 -0.572 -0.509 1.040 0.032 -0.107 RESID 29 (R): 1.755 -0.334 ----- 2.107 0.558 0.406 RESID 30 (L): -0.608 -0.630 -0.953 -0.064 -1.248 0.260 RESID 31 (Y): 1.065 -0.280 2.171 1.392 1.141 0.202 RESID 32 (E): 0.926 0.187 2.358 1.915 1.822 0.597 RESID 33 (S): -5.037 0.555 -2.125 1.492 1.683 0.298 RESID 34 (V): -1.305 ----- ----- -1.650 1.330 0.427 RESID 35 (S): ----- -0.791 -0.037 3.026 1.553 ----- RESID 36 (K): -1.870 -0.207 1.781 2.811 0.197 0.171 RESID 37 (Q): -0.629 -0.306 -0.165 1.103 -0.231 1.409 RESID 38 (A): -1.535 0.214 2.595 1.384 1.792 0.031 RESID 39 (W): 0.740 0.883 -0.490 0.223 1.200 1.154 RESID 40 (Q): 0.725 0.030 1.518 0.163 -0.439 0.972 RESID 41 (D): 0.560 -0.042 1.232 0.726 -0.474 -0.159 RESID 42 (W): 3.967 -0.465 -1.762 -1.122 0.446 -0.208 RESID 43 (L): 0.114 -0.928 1.845 0.352 -0.277 0.042 RESID 44 (K): -2.392 0.035 0.252 0.106 0.272 -0.791 RESID 45 (Q): 3.052 -0.189 -0.436 -0.793 0.025 -0.713 RESID 46 (Q): 2.432 -0.928 -0.924 -0.234 -0.014 0.694 RESID 47 (T): 0.271 -0.606 -0.206 1.136 -0.069 0.099 RESID 48 (M): -1.634 -0.091 -0.595 0.703 0.113 -0.522 RESID 49 (L): 0.789 -0.135 1.025 0.322 1.861 -0.504 RESID 50 (I): 0.407 -0.102 0.503 0.368 0.967 0.739 RESID 51 (N): 0.915 -0.093 1.996 0.037 -0.849 -0.085 RESID 52 (E): 0.638 -0.222 0.383 0.724 -0.206 0.831 RESID 53 (N): -2.113 -0.129 -1.558 -0.048 -0.650 -0.496 RESID 54 (R): -0.113 -0.086 0.921 0.122 -0.423 -0.198 RESID 55 (L): -0.581 -0.145 -0.587 0.687 0.065 0.429 RESID 56 (N): 2.061 -0.185 -0.141 -1.035 -0.400 -0.087 RESID 57 (M): -1.079 0.190 -0.336 -2.604 -2.505 0.381 RESID 58 (A): 0.774 0.104 0.152 -0.792 -0.127 -0.126 RESID 59 (D): 6.703 ----- ----- 0.038 1.833 0.295 RESID 60 (P): ----- -0.175 1.411 1.108 0.181 ----- RESID 61 (R): -1.261 0.012 1.418 0.524 1.043 0.058 RESID 62 (A): 3.871 -0.106 0.132 0.684 0.639 -0.043 RESID 63 (R): -1.871 -0.210 0.592 1.120 -0.471 -0.520 RESID 64 (Q): 0.062 -0.049 1.060 0.577 -0.687 -0.219 RESID 65 (Y): 2.369 -0.039 3.011 0.608 -1.150 0.303 RESID 66 (L): -0.482 0.007 2.069 0.595 -0.438 0.573 RESID 67 (M): 4.800 -0.050 0.608 1.685 0.615 0.700 RESID 68 (K): 2.731 -0.016 0.604 0.484 -0.461 0.586 RESID 69 (Q): -0.391 -0.316 0.576 -0.052 -1.724 0.194 RESID 70 (T): 3.463 -1.204 -0.195 1.373 -0.531 0.626 RESID 71 (E): -0.316 -0.219 0.000 1.006 0.149 -0.565 RESID 72 (K): -0.161 -0.183 0.216 0.562 0.712 0.354 RESID 73 (Y): -0.120 -0.481 0.009 0.739 -0.054 0.127 RESID 74 (F): -5.862 -0.562 -1.005 2.487 -0.706 -0.439 RESID 75 (F): -3.164 0.634 -0.339 -1.860 2.493 0.700 RESID 76 (G): 1.540 ----- -0.661 -0.072 ----- 0.188 RESID 77 (E): -0.980 0.358 -0.677 -1.089 0.963 0.293 RESID 78 (G): 3.366 ----- 1.419 0.802 ----- 0.289 RESID 79 (A): 1.453 0.251 2.825 0.967 -1.493 0.878 RESID 80 (D): -0.121 -0.385 0.490 -0.011 -0.684 -0.069 RESID 81 (Q): 1.743 -0.634 1.634 1.132 -2.736 0.248 RESID 82 (A): 0.159 -0.454 1.719 0.044 -0.200 -0.434 RESID 83 (S): 1.517 -0.162 1.892 0.439 -0.339 0.459 RESID 84 (G): 1.437 ----- 0.900 -0.329 ----- 0.056 RESID 85 (Y): 0.440 -0.210 -0.072 0.871 -2.832 -0.058 RESID 86 (V): 9.316 ----- ----- -3.419 2.336 -0.816 RESID 88 (P): ----- -0.095 0.913 -0.256 -0.480 ----- RESID 89 (A): 2.545 -0.163 1.541 0.803 -1.303 0.371 RESID 90 (Q): -0.645 -0.412 -0.668 -0.035 -0.277 -0.194 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 81 Average Difference: -0.816 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 84 Average Difference: 0.153 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 79 Average Difference: -0.438 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 86 Average Difference: -0.427 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 79 Average Difference: -0.075 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 81 Average Difference: -0.178 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 127.334 -1.753 RESID 2 (A): HA 4.204 4.204 4.387 -0.183 RESID 2 (A): C 176.764 176.764 176.653 0.111 RESID 2 (A): CA 52.280 52.280 53.078 -0.798 RESID 2 (A): CB 19.494 19.494 19.563 -0.069 RESID 2 (A): H 8.203 8.203 8.698 -0.495 RESID 3 (R): N 123.058 123.058 115.836 7.222 RESID 3 (R): HA 4.247 4.247 4.462 -0.215 RESID 3 (R): C 174.914 174.914 173.911 1.003 RESID 3 (R): CA 55.678 55.678 55.610 0.068 RESID 3 (R): CB 31.276 31.276 32.995 -1.719 RESID 3 (R): H 8.649 8.649 7.630 1.019 RESID 4 (M): N 125.010 125.010 118.388 6.622 RESID 4 (M): HA 4.966 4.966 4.844 0.122 RESID 4 (M): C 176.144 176.144 174.673 1.471 RESID 4 (M): CA 53.311 53.311 55.056 -1.745 RESID 4 (M): CB 32.120 32.120 33.503 -1.383 RESID 4 (M): H 8.427 8.427 8.465 -0.038 RESID 5 (I): N 117.850 117.850 117.543 0.307 RESID 5 (I): HA 4.623 4.623 4.630 -0.007 RESID 5 (I): C 174.207 174.207 173.760 0.447 RESID 5 (I): CA 58.353 58.353 58.788 -0.435 RESID 5 (I): CB 42.910 42.910 42.148 0.762 RESID 5 (I): H 8.860 8.860 8.852 0.008 RESID 6 (H): N 120.378 120.378 118.282 2.096 RESID 6 (H): HA 4.301 4.301 5.060 -0.759 RESID 6 (H): C 173.087 173.087 174.798 -1.711 RESID 6 (H): CA 56.131 56.131 53.667 2.464 RESID 6 (H): CB 28.508 28.508 28.092 0.416 RESID 6 (H): H 8.506 8.506 8.207 0.299 RESID 7 (C): N 131.021 131.021 124.678 6.343 RESID 7 (C): HA 4.154 4.154 3.979 0.175 RESID 7 (C): C 177.621 177.621 175.765 1.856 RESID 7 (C): CA 61.346 61.346 60.106 1.240 RESID 7 (C): CB 31.004 31.004 28.621 2.383 RESID 7 (C): H 7.873 7.873 8.189 -0.316 RESID 8 (A): N 133.325 133.325 130.903 2.422 RESID 8 (A): HA 4.229 4.229 3.829 0.400 RESID 8 (A): C 178.608 178.608 176.743 1.865 RESID 8 (A): CA 54.478 54.478 52.970 1.508 RESID 8 (A): CB 19.264 19.264 17.572 1.692 RESID 8 (A): H 9.543 9.543 8.024 1.519 RESID 9 (K): N 122.128 122.128 117.207 4.921 RESID 9 (K): CA 56.353 56.353 57.798 -1.445 RESID 9 (K): CB 33.619 33.619 32.581 1.038 RESID 9 (K): H 9.739 9.739 7.556 2.183 RESID 10 (L): HA 4.194 4.194 4.634 -0.440 RESID 10 (L): C 178.870 178.870 177.934 0.936 RESID 10 (L): CA 55.934 55.934 55.082 0.852 RESID 10 (L): CB 42.693 42.693 43.342 -0.649 RESID 11 (G): N 107.385 107.385 105.348 2.037 RESID 11 (G): C 173.268 173.268 174.119 -0.851 RESID 11 (G): CA 46.756 46.756 45.086 1.670 RESID 11 (G): H 8.258 8.258 8.142 0.116 RESID 12 (K): N 112.456 112.456 119.322 -6.866 RESID 12 (K): HA 4.547 4.547 4.624 -0.077 RESID 12 (K): C 173.822 173.822 174.745 -0.923 RESID 12 (K): CA 53.523 53.523 53.946 -0.423 RESID 12 (K): CB 35.156 35.156 34.762 0.394 RESID 12 (K): H 6.772 6.772 7.810 -1.038 RESID 13 (E): N 121.058 121.058 120.030 1.028 RESID 13 (E): HA 4.874 4.874 4.586 0.288 RESID 13 (E): C 176.290 176.290 175.635 0.655 RESID 13 (E): CA 56.291 56.291 56.051 0.240 RESID 13 (E): CB 29.827 29.827 30.323 -0.496 RESID 13 (E): H 8.402 8.402 8.542 -0.140 RESID 14 (A): N 127.978 127.978 128.934 -0.956 RESID 14 (A): HA 4.514 4.514 4.653 -0.139 RESID 14 (A): C 175.156 175.156 175.568 -0.412 RESID 14 (A): CA 51.437 51.437 50.542 0.895 RESID 14 (A): CB 23.586 23.586 22.221 1.365 RESID 14 (A): H 9.330 9.330 8.911 0.419 RESID 15 (E): N 120.272 120.272 118.865 1.407 RESID 15 (E): HA 4.573 4.573 4.515 0.058 RESID 15 (E): C 178.292 178.292 176.945 1.347 RESID 15 (E): CA 57.645 57.645 55.729 1.916 RESID 15 (E): CB 30.016 30.016 30.540 -0.524 RESID 15 (E): H 8.560 8.560 8.519 0.041 RESID 16 (G): N 113.246 113.246 108.412 4.834 RESID 16 (G): C 172.877 172.877 173.761 -0.884 RESID 16 (G): CA 44.636 44.636 43.639 0.998 RESID 16 (G): H 9.236 9.236 8.162 1.074 RESID 17 (L): N 120.058 120.058 119.884 0.174 RESID 17 (L): HA 3.960 3.960 4.173 -0.213 RESID 17 (L): C 177.457 177.457 176.953 0.504 RESID 17 (L): CA 55.375 55.375 54.066 1.309 RESID 17 (L): CB 43.355 43.355 41.777 1.578 RESID 17 (L): H 9.482 9.482 8.182 1.300 RESID 18 (D): N 118.600 118.600 116.884 1.716 RESID 18 (D): HA 4.531 4.531 4.440 0.091 RESID 18 (D): C 175.929 175.929 173.822 2.107 RESID 18 (D): CA 56.544 56.544 53.361 3.183 RESID 18 (D): CB 41.655 41.655 40.938 0.717 RESID 18 (D): H 8.848 8.848 8.238 0.610 RESID 19 (F): N 113.195 113.195 118.826 -5.631 RESID 19 (F): CA 55.070 55.070 54.904 0.166 RESID 19 (F): CB 38.588 38.588 42.019 -3.431 RESID 19 (F): H 7.108 7.108 7.378 -0.270 RESID 21 (P): HA 4.357 4.357 4.482 -0.125 RESID 21 (P): C 174.627 174.627 175.878 -1.251 RESID 21 (P): CA 63.914 63.914 64.300 -0.386 RESID 21 (P): CB 31.431 31.431 32.351 -0.920 RESID 22 (L): N 117.643 117.643 119.440 -1.797 RESID 22 (L): CA 51.462 51.462 51.653 -0.191 RESID 22 (L): CB 46.011 46.011 45.079 0.932 RESID 22 (L): H 6.788 6.788 7.313 -0.525 RESID 24 (G): N 105.443 105.443 112.615 -7.172 RESID 24 (G): C 175.297 175.297 174.185 1.112 RESID 24 (G): CA 45.381 45.381 45.635 -0.254 RESID 24 (G): H 8.367 8.367 7.681 0.686 RESID 25 (E): N 122.031 122.031 119.509 2.522 RESID 25 (E): HA 3.887 3.887 4.379 -0.492 RESID 25 (E): C 179.015 179.015 178.695 0.320 RESID 25 (E): CA 59.283 59.283 56.782 2.501 RESID 25 (E): CB 29.176 29.176 30.169 -0.993 RESID 25 (E): H 8.737 8.737 8.443 0.294 RESID 26 (L): N 120.531 120.531 121.003 -0.472 RESID 26 (L): HA 4.104 4.104 4.068 0.036 RESID 26 (L): C 178.836 178.836 179.101 -0.265 RESID 26 (L): CA 57.981 57.981 57.126 0.855 RESID 26 (L): CB 40.939 40.939 41.786 -0.847 RESID 26 (L): H 8.852 8.852 8.041 0.811 RESID 27 (G): N 102.599 102.599 105.781 -3.182 RESID 27 (G): C 175.874 175.874 175.552 0.322 RESID 27 (G): CA 48.024 48.024 47.078 0.946 RESID 27 (G): H 6.894 6.894 8.586 -1.692 RESID 28 (K): N 122.738 122.738 121.043 1.695 RESID 28 (K): HA 3.914 3.914 4.255 -0.341 RESID 28 (K): C 177.965 177.965 178.572 -0.607 RESID 28 (K): CA 59.844 59.844 59.247 0.597 RESID 28 (K): CB 32.169 32.169 32.501 -0.332 RESID 28 (K): H 7.449 7.449 7.942 -0.493 RESID 29 (R): N 119.988 119.988 116.209 3.779 RESID 29 (R): HA 3.998 3.998 4.466 -0.468 RESID 29 (R): CA 59.876 59.876 57.492 2.384 RESID 29 (R): CB 30.829 30.829 30.233 0.596 RESID 29 (R): H 8.194 8.194 7.740 0.454 RESID 30 (L): N 119.547 119.547 119.910 -0.363 RESID 30 (L): HA 3.849 3.849 4.303 -0.454 RESID 30 (L): C 177.351 177.351 178.946 -1.595 RESID 30 (L): CA 58.068 58.068 57.821 0.247 RESID 30 (L): CB 41.547 41.547 42.214 -0.667 RESID 30 (L): H 8.333 8.333 7.426 0.907 RESID 31 (Y): N 118.033 118.033 117.392 0.641 RESID 31 (Y): HA 3.895 3.895 4.281 -0.386 RESID 31 (Y): C 178.434 178.434 175.834 2.600 RESID 31 (Y): CA 61.391 61.391 59.824 1.567 RESID 31 (Y): CB 39.083 39.083 38.428 0.654 RESID 31 (Y): H 8.106 8.106 8.238 -0.132 RESID 32 (E): N 117.126 117.126 115.570 1.556 RESID 32 (E): HA 3.926 3.926 3.838 0.088 RESID 32 (E): C 178.370 178.370 175.756 2.614 RESID 32 (E): CA 58.603 58.603 56.157 2.446 RESID 32 (E): CB 30.580 30.580 29.218 1.362 RESID 32 (E): H 8.260 8.260 7.844 0.416 RESID 33 (S): N 108.887 108.887 114.255 -5.368 RESID 33 (S): HA 4.910 4.910 4.532 0.378 RESID 33 (S): C 171.776 171.776 173.868 -2.092 RESID 33 (S): CA 60.399 60.399 58.919 1.480 RESID 33 (S): CB 67.057 67.057 65.420 1.637 RESID 33 (S): H 7.553 7.553 7.221 0.332 RESID 34 (V): N 120.097 120.097 121.721 -1.624 RESID 34 (V): CA 61.287 61.287 63.756 -2.469 RESID 34 (V): CB 34.048 34.048 32.812 1.236 RESID 34 (V): H 8.396 8.396 8.206 0.190 RESID 35 (S): HA 4.107 4.107 4.938 -0.831 RESID 35 (S): C 174.321 174.321 174.936 -0.615 RESID 35 (S): CA 58.771 58.771 56.458 2.313 RESID 35 (S): CB 66.899 66.899 66.019 0.880 RESID 36 (K): N 119.115 119.115 121.998 -2.883 RESID 36 (K): HA 4.016 4.016 4.066 -0.050 RESID 36 (K): C 179.407 179.407 178.310 1.097 RESID 36 (K): CA 60.728 60.728 59.406 1.322 RESID 36 (K): CB 32.746 32.746 32.523 0.223 RESID 36 (K): H 8.562 8.562 8.656 -0.094 RESID 37 (Q): N 118.142 118.142 117.815 0.327 RESID 37 (Q): HA 3.970 3.970 4.243 -0.273 RESID 37 (Q): C 177.580 177.580 178.025 -0.445 RESID 37 (Q): CA 59.134 59.134 58.203 0.931 RESID 37 (Q): CB 28.534 28.534 28.436 0.099 RESID 37 (Q): H 8.958 8.958 8.028 0.930 RESID 38 (A): N 121.173 121.173 123.431 -2.258 RESID 38 (A): HA 4.409 4.409 3.836 0.573 RESID 38 (A): C 181.081 181.081 178.999 2.082 RESID 38 (A): CA 55.065 55.065 54.518 0.547 RESID 38 (A): CB 19.574 19.574 17.892 1.682 RESID 38 (A): H 8.233 8.233 8.133 0.100 RESID 39 (W): N 121.046 121.046 119.569 1.477 RESID 39 (W): HA 4.898 4.898 4.442 0.456 RESID 39 (W): C 176.886 176.886 177.437 -0.551 RESID 39 (W): CA 60.403 60.403 60.272 0.131 RESID 39 (W): CB 30.640 30.640 29.542 1.098 RESID 39 (W): H 8.891 8.891 8.157 0.734 RESID 40 (Q): N 117.010 117.010 115.048 1.962 RESID 40 (Q): HA 3.715 3.715 4.062 -0.347 RESID 40 (Q): C 179.512 179.512 177.904 1.608 RESID 40 (Q): CA 59.159 59.159 57.761 1.398 RESID 40 (Q): CB 27.821 27.821 28.512 -0.691 RESID 40 (Q): H 8.541 8.541 7.588 0.953 RESID 41 (D): N 120.036 120.036 121.921 -1.885 RESID 41 (D): HA 4.396 4.396 4.290 0.106 RESID 41 (D): C 179.637 179.637 177.772 1.865 RESID 41 (D): CA 57.571 57.571 56.671 0.900 RESID 41 (D): CB 40.205 40.205 40.480 -0.275 RESID 41 (D): H 8.119 8.119 7.289 0.830 RESID 42 (W): N 123.295 123.295 118.935 4.360 RESID 42 (W): HA 3.992 3.992 4.298 -0.306 RESID 42 (W): C 176.559 176.559 178.711 -2.152 RESID 42 (W): CA 58.825 58.825 59.248 -0.423 RESID 42 (W): CB 30.101 30.101 29.316 0.785 RESID 42 (W): H 8.015 8.015 8.264 -0.249 RESID 43 (L): N 118.444 118.444 118.038 0.406 RESID 43 (L): HA 3.073 3.073 3.905 -0.832 RESID 43 (L): C 180.127 180.127 178.560 1.567 RESID 43 (L): CA 57.710 57.710 57.425 0.284 RESID 43 (L): CB 40.675 40.675 41.226 -0.551 RESID 43 (L): H 8.027 8.027 7.662 0.365 RESID 44 (K): N 117.577 117.577 119.508 -1.931 RESID 44 (K): HA 3.871 3.871 3.884 -0.013 RESID 44 (K): C 179.010 179.010 178.953 0.057 RESID 44 (K): CA 59.496 59.496 59.681 -0.185 RESID 44 (K): CB 32.301 32.301 32.232 0.069 RESID 44 (K): H 7.065 7.065 7.323 -0.258 RESID 45 (Q): N 120.755 120.755 117.582 3.173 RESID 45 (Q): HA 3.834 3.834 4.040 -0.206 RESID 45 (Q): C 177.807 177.807 178.112 -0.305 RESID 45 (Q): CA 57.760 57.760 58.583 -0.823 RESID 45 (Q): CB 27.623 27.623 27.971 -0.348 RESID 45 (Q): H 7.033 7.033 7.649 -0.616 RESID 46 (Q): N 120.768 120.768 119.391 1.377 RESID 46 (Q): HA 3.065 3.065 3.987 -0.922 RESID 46 (Q): C 177.167 177.167 178.235 -1.068 RESID 46 (Q): CA 59.136 59.136 59.381 -0.245 RESID 46 (Q): CB 28.416 28.416 28.593 -0.176 RESID 46 (Q): H 8.346 8.346 7.808 0.538 RESID 47 (T): N 114.925 114.925 114.303 0.622 RESID 47 (T): HA 3.690 3.690 4.205 -0.515 RESID 47 (T): C 175.615 175.615 175.955 -0.340 RESID 47 (T): CA 66.804 66.804 65.947 0.857 RESID 47 (T): CB 68.895 68.895 68.645 0.250 RESID 47 (T): H 7.629 7.629 7.559 0.070 RESID 48 (M): N 120.050 120.050 121.045 -0.995 RESID 48 (M): HA 4.117 4.117 4.302 -0.185 RESID 48 (M): C 177.928 177.928 178.211 -0.283 RESID 48 (M): CA 59.041 59.041 58.467 0.574 RESID 48 (M): CB 31.985 31.985 32.148 -0.163 RESID 48 (M): H 7.077 7.077 7.542 -0.465 RESID 49 (L): N 120.156 120.156 119.749 0.407 RESID 49 (L): HA 3.991 3.991 4.167 -0.176 RESID 49 (L): C 180.284 180.284 179.253 1.031 RESID 49 (L): CA 58.157 58.157 57.303 0.854 RESID 49 (L): CB 42.723 42.723 41.470 1.253 RESID 49 (L): H 7.982 7.982 8.775 -0.793 RESID 50 (I): N 119.987 119.987 119.719 0.268 RESID 50 (I): HA 3.487 3.487 3.562 -0.075 RESID 50 (I): C 178.074 178.074 177.626 0.448 RESID 50 (I): CA 65.734 65.734 65.686 0.048 RESID 50 (I): CB 38.622 38.622 37.574 1.048 RESID 50 (I): H 8.275 8.275 7.744 0.531 RESID 51 (N): N 117.331 117.331 116.617 0.714 RESID 51 (N): HA 4.493 4.493 4.539 -0.046 RESID 51 (N): C 178.621 178.621 176.924 1.697 RESID 51 (N): CA 55.787 55.787 55.758 0.029 RESID 51 (N): CB 38.273 38.273 38.906 -0.633 RESID 51 (N): H 7.902 7.902 7.789 0.113 RESID 52 (E): N 120.128 120.128 121.010 -0.882 RESID 52 (E): HA 4.006 4.006 4.151 -0.145 RESID 52 (E): C 177.628 177.628 178.230 -0.602 RESID 52 (E): CA 59.034 59.034 58.892 0.142 RESID 52 (E): CB 29.714 29.714 29.826 -0.112 RESID 52 (E): H 8.958 8.958 7.985 0.973 RESID 53 (N): N 112.872 112.872 116.028 -3.156 RESID 53 (N): HA 4.666 4.666 4.496 0.170 RESID 53 (N): C 173.022 173.022 175.879 -2.857 RESID 53 (N): CA 53.416 53.416 54.386 -0.970 RESID 53 (N): CB 38.938 38.938 38.730 0.208 RESID 53 (N): H 7.535 7.535 8.232 -0.697 RESID 54 (R): N 118.579 118.579 114.654 3.925 RESID 54 (R): HA 3.975 3.975 4.085 -0.110 RESID 54 (R): C 176.170 176.170 175.330 0.840 RESID 54 (R): CA 56.615 56.615 56.603 0.012 RESID 54 (R): CB 27.180 27.180 26.789 0.391 RESID 54 (R): H 7.696 7.696 7.723 -0.027 RESID 55 (L): N 116.705 116.705 118.923 -2.218 RESID 55 (L): HA 4.097 4.097 4.351 -0.254 RESID 55 (L): C 176.242 176.242 177.172 -0.930 RESID 55 (L): CA 55.099 55.099 53.893 1.206 RESID 55 (L): CB 42.694 42.694 42.737 -0.043 RESID 55 (L): H 7.927 7.927 7.539 0.388 RESID 56 (N): N 120.616 120.616 118.909 1.707 RESID 56 (N): HA 4.708 4.708 4.971 -0.263 RESID 56 (N): C 176.058 176.058 175.748 0.310 RESID 56 (N): CA 51.440 51.440 51.784 -0.344 RESID 56 (N): CB 38.554 38.554 38.294 0.260 RESID 56 (N): H 8.530 8.530 8.557 -0.027 RESID 57 (M): N 121.659 121.659 122.878 -1.219 RESID 57 (M): HA 4.341 4.341 4.116 0.225 RESID 57 (M): C 176.694 176.694 176.891 -0.197 RESID 57 (M): CA 55.717 55.717 58.381 -2.664 RESID 57 (M): CB 30.266 30.266 32.530 -2.264 RESID 57 (M): H 8.628 8.628 8.560 0.068 RESID 58 (A): N 120.515 120.515 120.607 -0.092 RESID 58 (A): HA 4.267 4.267 4.159 0.108 RESID 58 (A): C 177.625 177.625 177.971 -0.346 RESID 58 (A): CA 52.643 52.643 53.373 -0.730 RESID 58 (A): CB 18.667 18.667 18.979 -0.312 RESID 58 (A): H 7.988 7.988 8.007 -0.019 RESID 59 (D): N 121.926 121.926 116.517 5.409 RESID 59 (D): CA 50.871 50.871 51.725 -0.854 RESID 59 (D): CB 42.450 42.450 42.161 0.289 RESID 59 (D): H 8.024 8.024 7.866 0.158 RESID 60 (P): HA 4.186 4.186 4.385 -0.199 RESID 60 (P): C 179.232 179.232 178.038 1.194 RESID 60 (P): CA 65.347 65.347 64.343 1.004 RESID 60 (P): CB 32.399 32.399 32.303 0.096 RESID 61 (R): N 117.390 117.390 118.859 -1.469 RESID 61 (R): HA 4.107 4.107 4.155 -0.048 RESID 61 (R): C 179.817 179.817 178.080 1.737 RESID 61 (R): CA 59.098 59.098 58.827 0.271 RESID 61 (R): CB 29.670 29.670 29.018 0.652 RESID 61 (R): H 8.597 8.597 8.588 0.009 RESID 62 (A): N 124.172 124.172 120.607 3.565 RESID 62 (A): HA 4.201 4.201 4.238 -0.037 RESID 62 (A): C 179.726 179.726 179.620 0.106 RESID 62 (A): CA 55.011 55.011 54.761 0.250 RESID 62 (A): CB 19.251 19.251 18.635 0.616 RESID 62 (A): H 7.597 7.597 7.663 -0.066 RESID 63 (R): N 116.483 116.483 118.336 -1.853 RESID 63 (R): HA 3.985 3.985 4.264 -0.279 RESID 63 (R): C 179.234 179.234 178.743 0.491 RESID 63 (R): CA 60.029 60.029 58.920 1.109 RESID 63 (R): CB 29.806 29.806 29.924 -0.118 RESID 63 (R): H 7.640 7.640 7.420 0.220 RESID 64 (Q): N 119.143 119.143 118.140 1.003 RESID 64 (Q): HA 4.095 4.095 4.096 -0.001 RESID 64 (Q): C 178.261 178.261 176.890 1.371 RESID 64 (Q): CA 59.183 59.183 58.663 0.520 RESID 64 (Q): CB 28.266 28.266 28.756 -0.490 RESID 64 (Q): H 8.114 8.114 8.497 -0.383 RESID 65 (Y): N 121.413 121.413 118.555 2.858 RESID 65 (Y): HA 4.321 4.321 4.414 -0.093 RESID 65 (Y): C 180.478 180.478 177.834 2.644 RESID 65 (Y): CA 61.407 61.407 60.364 1.042 RESID 65 (Y): CB 37.831 37.831 39.060 -1.230 RESID 65 (Y): H 7.929 7.929 7.511 0.418 RESID 66 (L): N 119.499 119.499 121.549 -2.050 RESID 66 (L): HA 3.870 3.870 3.670 0.200 RESID 66 (L): C 180.847 180.847 178.529 2.318 RESID 66 (L): CA 57.959 57.959 58.076 -0.117 RESID 66 (L): CB 41.522 41.522 41.935 -0.413 RESID 66 (L): H 8.328 8.328 7.564 0.764 RESID 67 (M): N 122.316 122.316 114.947 7.369 RESID 67 (M): HA 4.100 4.100 4.091 0.009 RESID 67 (M): C 178.402 178.402 178.064 0.338 RESID 67 (M): CA 59.693 59.693 58.653 1.040 RESID 67 (M): CB 32.202 32.202 32.227 -0.025 RESID 67 (M): H 8.480 8.480 8.017 0.463 RESID 68 (K): N 120.460 120.460 116.888 3.572 RESID 68 (K): HA 4.160 4.160 4.324 -0.164 RESID 68 (K): C 179.963 179.963 178.814 1.149 RESID 68 (K): CA 58.857 58.857 56.969 1.887 RESID 68 (K): CB 31.276 31.276 31.619 -0.343 RESID 68 (K): H 8.024 8.024 7.825 0.199 RESID 69 (Q): N 117.834 117.834 117.977 -0.143 RESID 69 (Q): HA 3.858 3.858 4.306 -0.448 RESID 69 (Q): C 178.013 178.013 177.402 0.611 RESID 69 (Q): CA 58.097 58.097 57.430 0.667 RESID 69 (Q): CB 27.601 27.601 28.609 -1.008 RESID 69 (Q): H 8.281 8.281 7.842 0.439 RESID 70 (T): N 119.066 119.066 115.935 3.131 RESID 70 (T): HA 2.666 2.666 4.045 -1.379 RESID 70 (T): C 175.189 175.189 175.216 -0.027 RESID 70 (T): CA 66.732 66.732 65.525 1.207 RESID 70 (T): CB 68.451 68.451 68.576 -0.125 RESID 70 (T): H 8.245 8.245 7.934 0.311 RESID 71 (E): N 121.112 121.112 121.593 -0.481 RESID 71 (E): HA 3.873 3.873 4.031 -0.158 RESID 71 (E): C 177.903 177.903 178.058 -0.155 RESID 71 (E): CA 60.325 60.325 59.514 0.811 RESID 71 (E): CB 30.065 30.065 29.667 0.398 RESID 71 (E): H 7.872 7.872 7.742 0.130 RESID 72 (K): N 118.112 118.112 118.070 0.042 RESID 72 (K): HA 3.853 3.853 4.063 -0.210 RESID 72 (K): C 178.447 178.447 178.757 -0.310 RESID 72 (K): CA 59.199 59.199 58.786 0.413 RESID 72 (K): CB 32.705 32.705 32.240 0.465 RESID 72 (K): H 7.932 7.932 7.740 0.192 RESID 73 (Y): N 119.703 119.703 120.297 -0.594 RESID 73 (Y): HA 3.704 3.704 4.245 -0.541 RESID 73 (Y): C 176.953 176.953 177.527 -0.574 RESID 73 (Y): CA 61.540 61.540 62.051 -0.511 RESID 73 (Y): CB 38.266 38.266 38.566 -0.300 RESID 73 (Y): H 7.800 7.800 7.321 0.479 RESID 74 (F): N 111.749 111.749 117.458 -5.709 RESID 74 (F): HA 3.886 3.886 4.440 -0.554 RESID 74 (F): C 176.300 176.300 176.955 -0.655 RESID 74 (F): CA 61.784 61.784 59.864 1.920 RESID 74 (F): CB 39.690 39.690 39.657 0.033 RESID 74 (F): H 7.139 7.139 7.785 -0.646 RESID 75 (F): N 114.845 114.845 116.565 -1.720 RESID 75 (F): HA 5.009 5.009 4.159 0.850 RESID 75 (F): C 176.448 176.448 176.299 0.149 RESID 75 (F): CA 56.575 56.575 57.897 -1.322 RESID 75 (F): CB 40.353 40.353 38.264 2.089 RESID 75 (F): H 8.275 8.275 7.546 0.729 RESID 76 (G): N 109.977 109.977 107.197 2.780 RESID 76 (G): C 173.602 173.602 174.572 -0.970 RESID 76 (G): CA 45.375 45.375 45.287 0.088 RESID 76 (G): H 7.836 7.836 7.611 0.225 RESID 77 (E): N 120.068 120.068 123.399 -3.331 RESID 77 (E): HA 4.259 4.259 4.027 0.232 RESID 77 (E): C 176.925 176.925 178.678 -1.753 RESID 77 (E): CA 56.647 56.647 58.405 -1.758 RESID 77 (E): CB 30.694 30.694 29.452 1.242 RESID 77 (E): H 8.445 8.445 8.554 -0.109 RESID 78 (G): N 110.135 110.135 108.278 1.857 RESID 78 (G): C 174.241 174.241 172.905 1.336 RESID 78 (G): CA 45.368 45.368 44.417 0.951 RESID 78 (G): H 8.457 8.457 7.944 0.513 RESID 79 (A): N 123.773 123.773 121.619 2.154 RESID 79 (A): HA 4.208 4.208 4.572 -0.364 RESID 79 (A): C 177.657 177.657 174.991 2.666 RESID 79 (A): CA 52.782 52.782 51.288 1.494 RESID 79 (A): CB 19.145 19.145 20.530 -1.385 RESID 79 (A): H 8.195 8.195 7.119 1.076 RESID 80 (D): N 118.833 118.833 119.860 -1.027 RESID 80 (D): HA 4.473 4.473 4.735 -0.262 RESID 80 (D): C 176.374 176.374 175.917 0.457 RESID 80 (D): CA 54.383 54.383 53.186 1.197 RESID 80 (D): CB 40.940 40.940 41.677 -0.737 RESID 80 (D): H 8.347 8.347 8.345 0.002 RESID 81 (Q): N 120.376 120.376 119.171 1.205 RESID 81 (Q): HA 4.225 4.225 4.205 0.020 RESID 81 (Q): C 176.029 176.029 175.473 0.556 RESID 81 (Q): CA 55.969 55.969 55.787 0.182 RESID 81 (Q): CB 29.242 29.242 29.276 -0.034 RESID 81 (Q): H 8.188 8.188 8.262 -0.074 RESID 82 (A): N 124.734 124.734 123.811 0.923 RESID 82 (A): HA 4.271 4.271 4.640 -0.369 RESID 82 (A): C 178.011 178.011 177.176 0.835 RESID 82 (A): CA 52.680 52.680 51.087 1.593 RESID 82 (A): CB 19.023 19.023 19.849 -0.825 RESID 82 (A): H 8.307 8.307 8.200 0.107 RESID 83 (S): N 114.999 114.999 118.404 -3.405 RESID 83 (S): HA 4.368 4.368 4.436 -0.068 RESID 83 (S): C 175.141 175.141 175.693 -0.552 RESID 83 (S): CA 58.843 58.843 57.752 1.091 RESID 83 (S): CB 63.849 63.849 63.809 0.040 RESID 83 (S): H 8.269 8.269 8.539 -0.270 RESID 84 (G): N 110.722 110.722 109.143 1.579 RESID 84 (G): C 173.457 173.457 173.511 -0.054 RESID 84 (G): CA 45.168 45.168 45.256 -0.088 RESID 84 (G): H 8.324 8.324 8.609 -0.285 RESID 85 (Y): N 121.054 121.054 119.153 1.901 RESID 85 (Y): HA 4.395 4.395 4.416 -0.021 RESID 85 (Y): C 174.866 174.866 176.041 -1.175 RESID 85 (Y): CA 58.433 58.433 59.221 -0.788 RESID 85 (Y): CB 38.856 38.856 39.052 -0.196 RESID 85 (Y): H 7.982 7.982 7.993 -0.011 RESID 86 (V): N 127.973 127.973 121.677 6.296 RESID 86 (V): CA 58.815 58.815 60.431 -1.615 RESID 86 (V): CB 33.360 33.360 32.401 0.959 RESID 86 (V): H 7.734 7.734 8.500 -0.766 RESID 88 (P): HA 4.320 4.320 4.483 -0.163 RESID 88 (P): C 176.654 176.654 175.690 0.964 RESID 88 (P): CA 62.735 62.735 62.587 0.148 RESID 88 (P): CB 32.007 32.007 32.461 -0.454 RESID 89 (A): N 124.497 124.497 122.907 1.590 RESID 89 (A): HA 4.213 4.213 4.542 -0.329 RESID 89 (A): C 177.739 177.739 176.730 1.009 RESID 89 (A): CA 52.564 52.564 51.538 1.026 RESID 89 (A): CB 19.103 19.103 19.430 -0.327 RESID 89 (A): H 8.332 8.332 8.103 0.229 RESID 90 (Q): N 119.712 119.712 122.542 -2.830 RESID 90 (Q): HA 4.301 4.301 4.672 -0.371 RESID 90 (Q): C 175.302 175.302 175.269 0.033 RESID 90 (Q): CA 55.717 55.717 55.854 -0.137 RESID 90 (Q): CB 29.764 29.764 30.207 -0.443 RESID 90 (Q): H 8.338 8.338 8.668 -0.330 N HA C CA CB H RESID 3 (R): 7.222 -0.215 1.003 0.068 -1.719 1.019 RESID 4 (M): 6.622 0.122 1.471 -1.745 -1.383 -0.038 RESID 5 (I): 0.307 -0.007 0.447 -0.435 0.762 0.008 RESID 6 (H): 2.096 -0.759 -1.711 2.464 0.416 0.299 RESID 7 (C): 6.343 0.175 1.856 1.240 2.383 -0.316 RESID 8 (A): 2.422 0.400 1.865 1.508 1.692 1.519 RESID 9 (K): 4.921 ----- ----- -1.445 1.038 2.183 RESID 10 (L): ----- -0.440 0.936 0.852 -0.649 ----- RESID 11 (G): 2.037 ----- -0.851 1.670 ----- 0.116 RESID 12 (K): -6.866 -0.077 -0.923 -0.423 0.394 -1.038 RESID 13 (E): 1.028 0.288 0.655 0.240 -0.496 -0.140 RESID 14 (A): -0.956 -0.139 -0.412 0.895 1.365 0.419 RESID 15 (E): 1.407 0.058 1.347 1.916 -0.524 0.041 RESID 16 (G): 4.834 ----- -0.884 0.998 ----- 1.074 RESID 17 (L): 0.174 -0.213 0.504 1.309 1.578 1.300 RESID 18 (D): 1.716 0.091 2.107 3.183 0.717 0.610 RESID 19 (F): -5.631 ----- ----- 0.166 -3.431 -0.270 RESID 21 (P): ----- -0.125 -1.251 -0.386 -0.920 ----- RESID 22 (L): -1.797 ----- ----- -0.191 0.932 -0.525 RESID 24 (G): -7.172 ----- 1.112 -0.254 ----- 0.686 RESID 25 (E): 2.522 -0.492 0.320 2.501 -0.993 0.294 RESID 26 (L): -0.472 0.036 -0.265 0.855 -0.847 0.811 RESID 27 (G): -3.182 ----- 0.322 0.946 ----- -1.692 RESID 28 (K): 1.695 -0.341 -0.607 0.597 -0.332 -0.493 RESID 29 (R): 3.779 -0.468 ----- 2.384 0.596 0.454 RESID 30 (L): -0.363 -0.454 -1.595 0.247 -0.667 0.907 RESID 31 (Y): 0.641 -0.386 2.600 1.567 0.654 -0.132 RESID 32 (E): 1.556 0.088 2.614 2.446 1.362 0.416 RESID 33 (S): -5.368 0.378 -2.092 1.480 1.637 0.332 RESID 34 (V): -1.624 ----- ----- -2.469 1.236 0.190 RESID 35 (S): ----- -0.831 -0.615 2.313 0.880 ----- RESID 36 (K): -2.883 -0.050 1.097 1.322 0.223 -0.094 RESID 37 (Q): 0.327 -0.273 -0.445 0.931 0.099 0.930 RESID 38 (A): -2.258 0.573 2.082 0.547 1.682 0.100 RESID 39 (W): 1.477 0.456 -0.551 0.131 1.098 0.734 RESID 40 (Q): 1.962 -0.347 1.608 1.398 -0.691 0.953 RESID 41 (D): -1.885 0.106 1.865 0.900 -0.275 0.830 RESID 42 (W): 4.360 -0.306 -2.152 -0.423 0.785 -0.249 RESID 43 (L): 0.406 -0.832 1.567 0.284 -0.551 0.365 RESID 44 (K): -1.931 -0.013 0.057 -0.185 0.069 -0.258 RESID 45 (Q): 3.173 -0.206 -0.305 -0.823 -0.348 -0.616 RESID 46 (Q): 1.377 -0.922 -1.068 -0.245 -0.176 0.538 RESID 47 (T): 0.622 -0.515 -0.340 0.857 0.250 0.070 RESID 48 (M): -0.995 -0.185 -0.283 0.574 -0.163 -0.465 RESID 49 (L): 0.407 -0.176 1.031 0.854 1.253 -0.793 RESID 50 (I): 0.268 -0.075 0.448 0.048 1.048 0.531 RESID 51 (N): 0.714 -0.046 1.697 0.029 -0.633 0.113 RESID 52 (E): -0.882 -0.145 -0.602 0.142 -0.112 0.973 RESID 53 (N): -3.156 0.170 -2.857 -0.970 0.208 -0.697 RESID 54 (R): 3.925 -0.110 0.840 0.012 0.391 -0.027 RESID 55 (L): -2.218 -0.254 -0.930 1.206 -0.043 0.388 RESID 56 (N): 1.707 -0.263 0.310 -0.344 0.260 -0.027 RESID 57 (M): -1.219 0.225 -0.197 -2.664 -2.264 0.068 RESID 58 (A): -0.092 0.108 -0.346 -0.730 -0.312 -0.019 RESID 59 (D): 5.409 ----- ----- -0.854 0.289 0.158 RESID 60 (P): ----- -0.199 1.194 1.004 0.096 ----- RESID 61 (R): -1.469 -0.048 1.737 0.271 0.652 0.009 RESID 62 (A): 3.565 -0.037 0.106 0.250 0.616 -0.066 RESID 63 (R): -1.853 -0.279 0.491 1.109 -0.118 0.220 RESID 64 (Q): 1.003 -0.001 1.371 0.520 -0.490 -0.383 RESID 65 (Y): 2.858 -0.093 2.644 1.042 -1.230 0.418 RESID 66 (L): -2.050 0.200 2.318 -0.117 -0.413 0.764 RESID 67 (M): 7.369 0.009 0.338 1.040 -0.025 0.463 RESID 68 (K): 3.572 -0.164 1.149 1.887 -0.343 0.199 RESID 69 (Q): -0.143 -0.448 0.611 0.667 -1.008 0.439 RESID 70 (T): 3.131 -1.379 -0.027 1.207 -0.125 0.311 RESID 71 (E): -0.481 -0.158 -0.155 0.811 0.398 0.130 RESID 72 (K): 0.042 -0.210 -0.310 0.413 0.465 0.192 RESID 73 (Y): -0.594 -0.541 -0.574 -0.511 -0.300 0.479 RESID 74 (F): -5.709 -0.554 -0.655 1.920 0.033 -0.646 RESID 75 (F): -1.720 0.850 0.149 -1.322 2.089 0.729 RESID 76 (G): 2.780 ----- -0.970 0.088 ----- 0.225 RESID 77 (E): -3.331 0.232 -1.753 -1.758 1.242 -0.109 RESID 78 (G): 1.857 ----- 1.336 0.951 ----- 0.513 RESID 79 (A): 2.154 -0.364 2.666 1.494 -1.385 1.076 RESID 80 (D): -1.027 -0.262 0.457 1.197 -0.737 0.002 RESID 81 (Q): 1.205 0.020 0.556 0.182 -0.034 -0.074 RESID 82 (A): 0.923 -0.369 0.835 1.593 -0.825 0.107 RESID 83 (S): -3.405 -0.068 -0.552 1.091 0.040 -0.270 RESID 84 (G): 1.579 ----- -0.054 -0.088 ----- -0.285 RESID 85 (Y): 1.901 -0.021 -1.175 -0.788 -0.196 -0.011 RESID 86 (V): 6.296 ----- ----- -1.615 0.959 -0.766 RESID 88 (P): ----- -0.163 0.964 0.148 -0.454 ----- RESID 89 (A): 1.590 -0.329 1.009 1.026 -0.327 0.229 RESID 90 (Q): -2.830 -0.371 0.033 -0.137 -0.443 -0.330 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 81 Average Difference: -0.518 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 84 Average Difference: 0.152 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 79 Average Difference: -0.308 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 86 Average Difference: -0.457 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 79 Average Difference: -0.074 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 81 Average Difference: -0.180 +/- 0.595 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 126.523 -0.942 RESID 2 (A): HA 4.204 4.204 4.452 -0.248 RESID 2 (A): C 176.764 176.764 177.415 -0.651 RESID 2 (A): CA 52.280 52.280 53.193 -0.913 RESID 2 (A): CB 19.494 19.494 20.106 -0.612 RESID 2 (A): H 8.203 8.203 8.608 -0.405 RESID 3 (R): N 123.058 123.058 115.207 7.851 RESID 3 (R): HA 4.247 4.247 4.473 -0.226 RESID 3 (R): C 174.914 174.914 173.933 0.981 RESID 3 (R): CA 55.678 55.678 55.814 -0.136 RESID 3 (R): CB 31.276 31.276 32.353 -1.077 RESID 3 (R): H 8.649 8.649 7.817 0.832 RESID 4 (M): N 125.010 125.010 118.991 6.019 RESID 4 (M): HA 4.966 4.966 4.845 0.121 RESID 4 (M): C 176.144 176.144 175.184 0.960 RESID 4 (M): CA 53.311 53.311 54.839 -1.528 RESID 4 (M): CB 32.120 32.120 33.608 -1.488 RESID 4 (M): H 8.427 8.427 8.451 -0.024 RESID 5 (I): N 117.850 117.850 118.189 -0.339 RESID 5 (I): HA 4.623 4.623 4.623 0.000 RESID 5 (I): C 174.207 174.207 173.457 0.750 RESID 5 (I): CA 58.353 58.353 58.818 -0.465 RESID 5 (I): CB 42.910 42.910 41.783 1.127 RESID 5 (I): H 8.860 8.860 8.934 -0.074 RESID 6 (H): N 120.378 120.378 118.867 1.511 RESID 6 (H): HA 4.301 4.301 5.085 -0.784 RESID 6 (H): C 173.087 173.087 175.235 -2.148 RESID 6 (H): CA 56.131 56.131 53.963 2.168 RESID 6 (H): CB 28.508 28.508 28.279 0.229 RESID 6 (H): H 8.506 8.506 8.222 0.284 RESID 7 (C): N 131.021 131.021 121.423 9.598 RESID 7 (C): HA 4.154 4.154 4.320 -0.166 RESID 7 (C): C 177.621 177.621 175.994 1.627 RESID 7 (C): CA 61.346 61.346 58.658 2.688 RESID 7 (C): CB 31.004 31.004 26.860 4.144 RESID 7 (C): H 7.873 7.873 7.906 -0.033 RESID 8 (A): N 133.325 133.325 129.922 3.403 RESID 8 (A): HA 4.229 4.229 3.861 0.368 RESID 8 (A): C 178.608 178.608 178.164 0.444 RESID 8 (A): CA 54.478 54.478 54.178 0.300 RESID 8 (A): CB 19.264 19.264 18.248 1.016 RESID 8 (A): H 9.543 9.543 8.331 1.212 RESID 9 (K): N 122.128 122.128 116.022 6.106 RESID 9 (K): CA 56.353 56.353 57.222 -0.869 RESID 9 (K): CB 33.619 33.619 32.356 1.263 RESID 9 (K): H 9.739 9.739 8.249 1.490 RESID 10 (L): HA 4.194 4.194 4.576 -0.382 RESID 10 (L): C 178.870 178.870 177.496 1.374 RESID 10 (L): CA 55.934 55.934 54.969 0.965 RESID 10 (L): CB 42.693 42.693 44.350 -1.657 RESID 11 (G): N 107.385 107.385 106.452 0.933 RESID 11 (G): C 173.268 173.268 173.550 -0.282 RESID 11 (G): CA 46.756 46.756 45.031 1.726 RESID 11 (G): H 8.258 8.258 8.393 -0.135 RESID 12 (K): N 112.456 112.456 118.957 -6.501 RESID 12 (K): HA 4.547 4.547 4.619 -0.072 RESID 12 (K): C 173.822 173.822 174.549 -0.727 RESID 12 (K): CA 53.523 53.523 54.208 -0.685 RESID 12 (K): CB 35.156 35.156 35.209 -0.053 RESID 12 (K): H 6.772 6.772 7.607 -0.835 RESID 13 (E): N 121.058 121.058 119.839 1.219 RESID 13 (E): HA 4.874 4.874 4.648 0.226 RESID 13 (E): C 176.290 176.290 175.464 0.826 RESID 13 (E): CA 56.291 56.291 55.805 0.486 RESID 13 (E): CB 29.827 29.827 30.549 -0.722 RESID 13 (E): H 8.402 8.402 8.587 -0.185 RESID 14 (A): N 127.978 127.978 128.662 -0.684 RESID 14 (A): HA 4.514 4.514 4.715 -0.201 RESID 14 (A): C 175.156 175.156 175.705 -0.549 RESID 14 (A): CA 51.437 51.437 50.489 0.948 RESID 14 (A): CB 23.586 23.586 21.988 1.598 RESID 14 (A): H 9.330 9.330 8.682 0.648 RESID 15 (E): N 120.272 120.272 118.017 2.255 RESID 15 (E): HA 4.573 4.573 4.570 0.003 RESID 15 (E): C 178.292 178.292 176.751 1.541 RESID 15 (E): CA 57.645 57.645 55.584 2.062 RESID 15 (E): CB 30.016 30.016 31.211 -1.195 RESID 15 (E): H 8.560 8.560 8.534 0.026 RESID 16 (G): N 113.246 113.246 107.906 5.340 RESID 16 (G): C 172.877 172.877 174.383 -1.506 RESID 16 (G): CA 44.636 44.636 44.112 0.524 RESID 16 (G): H 9.236 9.236 8.363 0.873 RESID 17 (L): N 120.058 120.058 122.120 -2.062 RESID 17 (L): HA 3.960 3.960 4.002 -0.042 RESID 17 (L): C 177.457 177.457 177.673 -0.216 RESID 17 (L): CA 55.375 55.375 56.535 -1.160 RESID 17 (L): CB 43.355 43.355 42.247 1.108 RESID 17 (L): H 9.482 9.482 8.523 0.959 RESID 18 (D): N 118.600 118.600 117.497 1.103 RESID 18 (D): HA 4.531 4.531 4.319 0.212 RESID 18 (D): C 175.929 175.929 174.656 1.273 RESID 18 (D): CA 56.544 56.544 55.545 0.999 RESID 18 (D): CB 41.655 41.655 40.014 1.641 RESID 18 (D): H 8.848 8.848 8.428 0.420 RESID 19 (F): N 113.195 113.195 117.899 -4.704 RESID 19 (F): CA 55.070 55.070 54.539 0.531 RESID 19 (F): CB 38.588 38.588 41.145 -2.557 RESID 19 (F): H 7.108 7.108 7.603 -0.495 RESID 21 (P): HA 4.357 4.357 4.464 -0.107 RESID 21 (P): C 174.627 174.627 175.885 -1.258 RESID 21 (P): CA 63.914 63.914 64.138 -0.223 RESID 21 (P): CB 31.431 31.431 32.373 -0.942 RESID 22 (L): N 117.643 117.643 116.737 0.906 RESID 22 (L): CA 51.462 51.462 52.455 -0.993 RESID 22 (L): CB 46.011 46.011 44.217 1.794 RESID 22 (L): H 6.788 6.788 7.266 -0.478 RESID 24 (G): N 105.443 105.443 109.033 -3.590 RESID 24 (G): C 175.297 175.297 175.746 -0.449 RESID 24 (G): CA 45.381 45.381 44.334 1.048 RESID 24 (G): H 8.367 8.367 7.905 0.462 RESID 25 (E): N 122.031 122.031 119.899 2.132 RESID 25 (E): HA 3.887 3.887 4.092 -0.205 RESID 25 (E): C 179.015 179.015 178.734 0.281 RESID 25 (E): CA 59.283 59.283 58.792 0.491 RESID 25 (E): CB 29.176 29.176 29.583 -0.407 RESID 25 (E): H 8.737 8.737 8.758 -0.021 RESID 26 (L): N 120.531 120.531 120.922 -0.391 RESID 26 (L): HA 4.104 4.104 3.925 0.179 RESID 26 (L): C 178.836 178.836 178.575 0.261 RESID 26 (L): CA 57.981 57.981 57.906 0.076 RESID 26 (L): CB 40.939 40.939 41.757 -0.818 RESID 26 (L): H 8.852 8.852 8.193 0.659 RESID 27 (G): N 102.599 102.599 104.841 -2.242 RESID 27 (G): C 175.874 175.874 175.917 -0.043 RESID 27 (G): CA 48.024 48.024 47.034 0.990 RESID 27 (G): H 6.894 6.894 8.255 -1.361 RESID 28 (K): N 122.738 122.738 120.946 1.792 RESID 28 (K): HA 3.914 3.914 4.339 -0.425 RESID 28 (K): C 177.965 177.965 178.657 -0.692 RESID 28 (K): CA 59.844 59.844 58.952 0.893 RESID 28 (K): CB 32.169 32.169 32.492 -0.323 RESID 28 (K): H 7.449 7.449 7.517 -0.068 RESID 29 (R): N 119.988 119.988 116.479 3.509 RESID 29 (R): HA 3.998 3.998 4.360 -0.362 RESID 29 (R): CA 59.876 59.876 57.311 2.565 RESID 29 (R): CB 30.829 30.829 30.105 0.724 RESID 29 (R): H 8.194 8.194 7.756 0.438 RESID 30 (L): N 119.547 119.547 120.143 -0.596 RESID 30 (L): HA 3.849 3.849 4.228 -0.379 RESID 30 (L): C 177.351 177.351 178.679 -1.328 RESID 30 (L): CA 58.068 58.068 57.753 0.315 RESID 30 (L): CB 41.547 41.547 42.465 -0.918 RESID 30 (L): H 8.333 8.333 7.873 0.460 RESID 31 (Y): N 118.033 118.033 117.106 0.927 RESID 31 (Y): HA 3.895 3.895 4.300 -0.405 RESID 31 (Y): C 178.434 178.434 176.361 2.073 RESID 31 (Y): CA 61.391 61.391 59.678 1.713 RESID 31 (Y): CB 39.083 39.083 38.098 0.985 RESID 31 (Y): H 8.106 8.106 8.073 0.033 RESID 32 (E): N 117.126 117.126 116.817 0.309 RESID 32 (E): HA 3.926 3.926 3.681 0.245 RESID 32 (E): C 178.370 178.370 175.988 2.382 RESID 32 (E): CA 58.603 58.603 56.937 1.666 RESID 32 (E): CB 30.580 30.580 28.808 1.772 RESID 32 (E): H 8.260 8.260 7.582 0.678 RESID 33 (S): N 108.887 108.887 114.525 -5.638 RESID 33 (S): HA 4.910 4.910 4.341 0.569 RESID 33 (S): C 171.776 171.776 173.890 -2.114 RESID 33 (S): CA 60.399 60.399 58.427 1.972 RESID 33 (S): CB 67.057 67.057 64.299 2.758 RESID 33 (S): H 7.553 7.553 7.098 0.455 RESID 34 (V): N 120.097 120.097 123.223 -3.126 RESID 34 (V): CA 61.287 61.287 63.203 -1.916 RESID 34 (V): CB 34.048 34.048 32.250 1.798 RESID 34 (V): H 8.396 8.396 8.007 0.389 RESID 35 (S): HA 4.107 4.107 5.388 -1.281 RESID 35 (S): C 174.321 174.321 175.181 -0.860 RESID 35 (S): CA 58.771 58.771 55.941 2.830 RESID 35 (S): CB 66.899 66.899 66.400 0.499 RESID 36 (K): N 119.115 119.115 121.210 -2.095 RESID 36 (K): HA 4.016 4.016 3.991 0.025 RESID 36 (K): C 179.407 179.407 177.621 1.786 RESID 36 (K): CA 60.728 60.728 58.838 1.890 RESID 36 (K): CB 32.746 32.746 32.300 0.446 RESID 36 (K): H 8.562 8.562 8.336 0.226 RESID 37 (Q): N 118.142 118.142 117.542 0.600 RESID 37 (Q): HA 3.970 3.970 4.363 -0.393 RESID 37 (Q): C 177.580 177.580 177.916 -0.336 RESID 37 (Q): CA 59.134 59.134 58.031 1.103 RESID 37 (Q): CB 28.534 28.534 28.698 -0.164 RESID 37 (Q): H 8.958 8.958 7.939 1.018 RESID 38 (A): N 121.173 121.173 123.241 -2.068 RESID 38 (A): HA 4.409 4.409 4.187 0.222 RESID 38 (A): C 181.081 181.081 178.883 2.198 RESID 38 (A): CA 55.065 55.065 54.416 0.649 RESID 38 (A): CB 19.574 19.574 18.215 1.359 RESID 38 (A): H 8.233 8.233 7.684 0.549 RESID 39 (W): N 121.046 121.046 120.576 0.470 RESID 39 (W): HA 4.898 4.898 4.309 0.589 RESID 39 (W): C 176.886 176.886 177.744 -0.858 RESID 39 (W): CA 60.403 60.403 60.675 -0.272 RESID 39 (W): CB 30.640 30.640 29.513 1.127 RESID 39 (W): H 8.891 8.891 8.299 0.592 RESID 40 (Q): N 117.010 117.010 116.387 0.623 RESID 40 (Q): HA 3.715 3.715 4.007 -0.292 RESID 40 (Q): C 179.512 179.512 178.512 1.000 RESID 40 (Q): CA 59.159 59.159 59.002 0.157 RESID 40 (Q): CB 27.821 27.821 27.892 -0.071 RESID 40 (Q): H 8.541 8.541 7.779 0.762 RESID 41 (D): N 120.036 120.036 120.583 -0.547 RESID 41 (D): HA 4.396 4.396 4.395 0.001 RESID 41 (D): C 179.637 179.637 178.080 1.557 RESID 41 (D): CA 57.571 57.571 57.034 0.537 RESID 41 (D): CB 40.205 40.205 40.654 -0.449 RESID 41 (D): H 8.119 8.119 7.785 0.334 RESID 42 (W): N 123.295 123.295 120.676 2.619 RESID 42 (W): HA 3.992 3.992 4.327 -0.335 RESID 42 (W): C 176.559 176.559 177.779 -1.220 RESID 42 (W): CA 58.825 58.825 61.029 -2.204 RESID 42 (W): CB 30.101 30.101 29.354 0.747 RESID 42 (W): H 8.015 8.015 7.572 0.443 RESID 43 (L): N 118.444 118.444 118.019 0.425 RESID 43 (L): HA 3.073 3.073 3.970 -0.897 RESID 43 (L): C 180.127 180.127 178.753 1.374 RESID 43 (L): CA 57.710 57.710 56.332 1.378 RESID 43 (L): CB 40.675 40.675 41.393 -0.718 RESID 43 (L): H 8.027 8.027 7.262 0.765 RESID 44 (K): N 117.577 117.577 119.907 -2.330 RESID 44 (K): HA 3.871 3.871 3.945 -0.074 RESID 44 (K): C 179.010 179.010 178.346 0.664 RESID 44 (K): CA 59.496 59.496 58.736 0.760 RESID 44 (K): CB 32.301 32.301 31.965 0.336 RESID 44 (K): H 7.065 7.065 7.194 -0.129 RESID 45 (Q): N 120.755 120.755 118.394 2.361 RESID 45 (Q): HA 3.834 3.834 3.897 -0.063 RESID 45 (Q): C 177.807 177.807 178.328 -0.521 RESID 45 (Q): CA 57.760 57.760 58.612 -0.852 RESID 45 (Q): CB 27.623 27.623 27.526 0.097 RESID 45 (Q): H 7.033 7.033 7.592 -0.559 RESID 46 (Q): N 120.768 120.768 118.590 2.178 RESID 46 (Q): HA 3.065 3.065 3.668 -0.603 RESID 46 (Q): C 177.167 177.167 178.065 -0.898 RESID 46 (Q): CA 59.136 59.136 58.909 0.227 RESID 46 (Q): CB 28.416 28.416 28.194 0.222 RESID 46 (Q): H 8.346 8.346 7.673 0.673 RESID 47 (T): N 114.925 114.925 115.443 -0.518 RESID 47 (T): HA 3.690 3.690 4.147 -0.457 RESID 47 (T): C 175.615 175.615 176.081 -0.466 RESID 47 (T): CA 66.804 66.804 65.559 1.245 RESID 47 (T): CB 68.895 68.895 68.658 0.237 RESID 47 (T): H 7.629 7.629 7.439 0.190 RESID 48 (M): N 120.050 120.050 121.725 -1.675 RESID 48 (M): HA 4.117 4.117 4.035 0.082 RESID 48 (M): C 177.928 177.928 177.830 0.098 RESID 48 (M): CA 59.041 59.041 58.479 0.562 RESID 48 (M): CB 31.985 31.985 31.670 0.315 RESID 48 (M): H 7.077 7.077 7.886 -0.809 RESID 49 (L): N 120.156 120.156 118.743 1.413 RESID 49 (L): HA 3.991 3.991 4.093 -0.102 RESID 49 (L): C 180.284 180.284 179.194 1.090 RESID 49 (L): CA 58.157 58.157 57.813 0.344 RESID 49 (L): CB 42.723 42.723 40.588 2.135 RESID 49 (L): H 7.982 7.982 8.718 -0.736 RESID 50 (I): N 119.987 119.987 119.503 0.484 RESID 50 (I): HA 3.487 3.487 3.593 -0.106 RESID 50 (I): C 178.074 178.074 178.348 -0.274 RESID 50 (I): CA 65.734 65.734 65.296 0.438 RESID 50 (I): CB 38.622 38.622 37.506 1.116 RESID 50 (I): H 8.275 8.275 7.472 0.803 RESID 51 (N): N 117.331 117.331 117.885 -0.554 RESID 51 (N): HA 4.493 4.493 4.433 0.060 RESID 51 (N): C 178.621 178.621 177.147 1.474 RESID 51 (N): CA 55.787 55.787 56.341 -0.554 RESID 51 (N): CB 38.273 38.273 38.737 -0.464 RESID 51 (N): H 7.902 7.902 8.348 -0.446 RESID 52 (E): N 120.128 120.128 119.381 0.747 RESID 52 (E): HA 4.006 4.006 4.178 -0.172 RESID 52 (E): C 177.628 177.628 178.358 -0.730 RESID 52 (E): CA 59.034 59.034 58.603 0.431 RESID 52 (E): CB 29.714 29.714 29.833 -0.119 RESID 52 (E): H 8.958 8.958 8.236 0.722 RESID 53 (N): N 112.872 112.872 115.105 -2.233 RESID 53 (N): HA 4.666 4.666 4.589 0.077 RESID 53 (N): C 173.022 173.022 175.221 -2.199 RESID 53 (N): CA 53.416 53.416 53.825 -0.409 RESID 53 (N): CB 38.938 38.938 38.933 0.005 RESID 53 (N): H 7.535 7.535 8.241 -0.706 RESID 54 (R): N 118.579 118.579 117.969 0.610 RESID 54 (R): HA 3.975 3.975 4.034 -0.059 RESID 54 (R): C 176.170 176.170 175.002 1.168 RESID 54 (R): CA 56.615 56.615 56.558 0.057 RESID 54 (R): CB 27.180 27.180 27.713 -0.533 RESID 54 (R): H 7.696 7.696 7.784 -0.088 RESID 55 (L): N 116.705 116.705 119.865 -3.160 RESID 55 (L): HA 4.097 4.097 4.491 -0.394 RESID 55 (L): C 176.242 176.242 176.921 -0.679 RESID 55 (L): CA 55.099 55.099 53.027 2.072 RESID 55 (L): CB 42.694 42.694 43.819 -1.125 RESID 55 (L): H 7.927 7.927 7.675 0.252 RESID 56 (N): N 120.616 120.616 119.359 1.257 RESID 56 (N): HA 4.708 4.708 4.864 -0.156 RESID 56 (N): C 176.058 176.058 176.134 -0.076 RESID 56 (N): CA 51.440 51.440 52.177 -0.737 RESID 56 (N): CB 38.554 38.554 38.234 0.320 RESID 56 (N): H 8.530 8.530 8.580 -0.050 RESID 57 (M): N 121.659 121.659 122.475 -0.816 RESID 57 (M): HA 4.341 4.341 4.082 0.259 RESID 57 (M): C 176.694 176.694 177.768 -1.074 RESID 57 (M): CA 55.717 55.717 59.450 -3.733 RESID 57 (M): CB 30.266 30.266 31.994 -1.728 RESID 57 (M): H 8.628 8.628 7.753 0.875 RESID 58 (A): N 120.515 120.515 121.445 -0.930 RESID 58 (A): HA 4.267 4.267 4.104 0.163 RESID 58 (A): C 177.625 177.625 177.701 -0.076 RESID 58 (A): CA 52.643 52.643 53.857 -1.214 RESID 58 (A): CB 18.667 18.667 18.307 0.360 RESID 58 (A): H 7.988 7.988 8.203 -0.215 RESID 59 (D): N 121.926 121.926 117.298 4.628 RESID 59 (D): CA 50.871 50.871 51.198 -0.327 RESID 59 (D): CB 42.450 42.450 40.632 1.818 RESID 59 (D): H 8.024 8.024 7.719 0.305 RESID 60 (P): HA 4.186 4.186 4.402 -0.216 RESID 60 (P): C 179.232 179.232 178.130 1.102 RESID 60 (P): CA 65.347 65.347 64.405 0.942 RESID 60 (P): CB 32.399 32.399 32.413 -0.014 RESID 61 (R): N 117.390 117.390 119.112 -1.722 RESID 61 (R): HA 4.107 4.107 4.136 -0.029 RESID 61 (R): C 179.817 179.817 178.205 1.612 RESID 61 (R): CA 59.098 59.098 59.334 -0.235 RESID 61 (R): CB 29.670 29.670 29.217 0.453 RESID 61 (R): H 8.597 8.597 8.497 0.100 RESID 62 (A): N 124.172 124.172 120.077 4.095 RESID 62 (A): HA 4.201 4.201 4.381 -0.180 RESID 62 (A): C 179.726 179.726 179.450 0.276 RESID 62 (A): CA 55.011 55.011 54.243 0.768 RESID 62 (A): CB 19.251 19.251 18.520 0.731 RESID 62 (A): H 7.597 7.597 7.574 0.023 RESID 63 (R): N 116.483 116.483 117.754 -1.271 RESID 63 (R): HA 3.985 3.985 4.270 -0.285 RESID 63 (R): C 179.234 179.234 178.629 0.605 RESID 63 (R): CA 60.029 60.029 57.531 2.498 RESID 63 (R): CB 29.806 29.806 29.611 0.195 RESID 63 (R): H 7.640 7.640 7.868 -0.228 RESID 64 (Q): N 119.143 119.143 118.371 0.772 RESID 64 (Q): HA 4.095 4.095 4.212 -0.117 RESID 64 (Q): C 178.261 178.261 176.484 1.777 RESID 64 (Q): CA 59.183 59.183 58.197 0.986 RESID 64 (Q): CB 28.266 28.266 29.025 -0.759 RESID 64 (Q): H 8.114 8.114 7.867 0.247 RESID 65 (Y): N 121.413 121.413 118.335 3.078 RESID 65 (Y): HA 4.321 4.321 4.508 -0.187 RESID 65 (Y): C 180.478 180.478 176.919 3.559 RESID 65 (Y): CA 61.407 61.407 60.126 1.281 RESID 65 (Y): CB 37.831 37.831 39.491 -1.660 RESID 65 (Y): H 7.929 7.929 7.687 0.242 RESID 66 (L): N 119.499 119.499 121.157 -1.658 RESID 66 (L): HA 3.870 3.870 3.835 0.035 RESID 66 (L): C 180.847 180.847 178.789 2.058 RESID 66 (L): CA 57.959 57.959 57.838 0.121 RESID 66 (L): CB 41.522 41.522 41.726 -0.204 RESID 66 (L): H 8.328 8.328 7.762 0.566 RESID 67 (M): N 122.316 122.316 116.529 5.787 RESID 67 (M): HA 4.100 4.100 4.289 -0.189 RESID 67 (M): C 178.402 178.402 177.397 1.005 RESID 67 (M): CA 59.693 59.693 58.568 1.125 RESID 67 (M): CB 32.202 32.202 32.035 0.167 RESID 67 (M): H 8.480 8.480 7.876 0.604 RESID 68 (K): N 120.460 120.460 117.482 2.978 RESID 68 (K): HA 4.160 4.160 4.184 -0.024 RESID 68 (K): C 179.963 179.963 179.228 0.735 RESID 68 (K): CA 58.857 58.857 58.202 0.655 RESID 68 (K): CB 31.276 31.276 31.548 -0.272 RESID 68 (K): H 8.024 8.024 8.059 -0.035 RESID 69 (Q): N 117.834 117.834 118.832 -0.998 RESID 69 (Q): HA 3.858 3.858 4.246 -0.388 RESID 69 (Q): C 178.013 178.013 177.258 0.755 RESID 69 (Q): CA 58.097 58.097 57.886 0.211 RESID 69 (Q): CB 27.601 27.601 28.682 -1.081 RESID 69 (Q): H 8.281 8.281 8.113 0.168 RESID 70 (T): N 119.066 119.066 115.872 3.194 RESID 70 (T): HA 2.666 2.666 4.363 -1.697 RESID 70 (T): C 175.189 175.189 175.615 -0.426 RESID 70 (T): CA 66.732 66.732 66.188 0.544 RESID 70 (T): CB 68.451 68.451 69.105 -0.654 RESID 70 (T): H 8.245 8.245 7.804 0.441 RESID 71 (E): N 121.112 121.112 121.800 -0.688 RESID 71 (E): HA 3.873 3.873 4.129 -0.256 RESID 71 (E): C 177.903 177.903 177.829 0.074 RESID 71 (E): CA 60.325 60.325 59.290 1.035 RESID 71 (E): CB 30.065 30.065 29.973 0.092 RESID 71 (E): H 7.872 7.872 8.629 -0.757 RESID 72 (K): N 118.112 118.112 118.517 -0.405 RESID 72 (K): HA 3.853 3.853 4.084 -0.231 RESID 72 (K): C 178.447 178.447 178.242 0.205 RESID 72 (K): CA 59.199 59.199 58.351 0.848 RESID 72 (K): CB 32.705 32.705 31.728 0.977 RESID 72 (K): H 7.932 7.932 7.592 0.340 RESID 73 (Y): N 119.703 119.703 119.994 -0.291 RESID 73 (Y): HA 3.704 3.704 4.341 -0.637 RESID 73 (Y): C 176.953 176.953 176.975 -0.022 RESID 73 (Y): CA 61.540 61.540 59.866 1.674 RESID 73 (Y): CB 38.266 38.266 38.190 0.076 RESID 73 (Y): H 7.800 7.800 7.759 0.041 RESID 74 (F): N 111.749 111.749 116.339 -4.590 RESID 74 (F): HA 3.886 3.886 4.023 -0.137 RESID 74 (F): C 176.300 176.300 177.675 -1.375 RESID 74 (F): CA 61.784 61.784 61.016 0.768 RESID 74 (F): CB 39.690 39.690 39.135 0.555 RESID 74 (F): H 7.139 7.139 7.399 -0.260 RESID 75 (F): N 114.845 114.845 116.448 -1.603 RESID 75 (F): HA 5.009 5.009 4.399 0.610 RESID 75 (F): C 176.448 176.448 176.431 0.017 RESID 75 (F): CA 56.575 56.575 58.461 -1.885 RESID 75 (F): CB 40.353 40.353 37.929 2.424 RESID 75 (F): H 8.275 8.275 7.384 0.891 RESID 76 (G): N 109.977 109.977 106.911 3.066 RESID 76 (G): C 173.602 173.602 175.393 -1.791 RESID 76 (G): CA 45.375 45.375 45.262 0.113 RESID 76 (G): H 7.836 7.836 7.601 0.235 RESID 77 (E): N 120.068 120.068 123.153 -3.085 RESID 77 (E): HA 4.259 4.259 3.951 0.308 RESID 77 (E): C 176.925 176.925 178.319 -1.394 RESID 77 (E): CA 56.647 56.647 58.656 -2.009 RESID 77 (E): CB 30.694 30.694 29.228 1.466 RESID 77 (E): H 8.445 8.445 8.578 -0.133 RESID 78 (G): N 110.135 110.135 107.582 2.553 RESID 78 (G): C 174.241 174.241 174.684 -0.443 RESID 78 (G): CA 45.368 45.368 44.966 0.402 RESID 78 (G): H 8.457 8.457 7.822 0.635 RESID 79 (A): N 123.773 123.773 123.011 0.762 RESID 79 (A): HA 4.208 4.208 4.202 0.006 RESID 79 (A): C 177.657 177.657 176.612 1.045 RESID 79 (A): CA 52.782 52.782 52.862 -0.080 RESID 79 (A): CB 19.145 19.145 19.571 -0.426 RESID 79 (A): H 8.195 8.195 7.634 0.561 RESID 80 (D): N 118.833 118.833 118.424 0.409 RESID 80 (D): HA 4.473 4.473 4.714 -0.241 RESID 80 (D): C 176.374 176.374 175.388 0.986 RESID 80 (D): CA 54.383 54.383 53.990 0.393 RESID 80 (D): CB 40.940 40.940 41.313 -0.373 RESID 80 (D): H 8.347 8.347 8.500 -0.153 RESID 81 (Q): N 120.376 120.376 119.557 0.819 RESID 81 (Q): HA 4.225 4.225 4.525 -0.300 RESID 81 (Q): C 176.029 176.029 175.941 0.088 RESID 81 (Q): CA 55.969 55.969 55.503 0.466 RESID 81 (Q): CB 29.242 29.242 30.349 -1.107 RESID 81 (Q): H 8.188 8.188 8.042 0.146 RESID 82 (A): N 124.734 124.734 125.932 -1.198 RESID 82 (A): HA 4.271 4.271 4.606 -0.335 RESID 82 (A): C 178.011 178.011 176.501 1.510 RESID 82 (A): CA 52.680 52.680 51.965 0.715 RESID 82 (A): CB 19.023 19.023 18.030 0.993 RESID 82 (A): H 8.307 8.307 8.616 -0.309 RESID 83 (S): N 114.999 114.999 114.623 0.376 RESID 83 (S): HA 4.368 4.368 4.570 -0.202 RESID 83 (S): C 175.141 175.141 173.328 1.813 RESID 83 (S): CA 58.843 58.843 58.551 0.292 RESID 83 (S): CB 63.849 63.849 65.057 -1.208 RESID 83 (S): H 8.269 8.269 7.851 0.418 RESID 84 (G): N 110.722 110.722 111.030 -0.308 RESID 84 (G): C 173.457 173.457 172.684 0.773 RESID 84 (G): CA 45.168 45.168 45.451 -0.283 RESID 84 (G): H 8.324 8.324 8.237 0.087 RESID 85 (Y): N 121.054 121.054 123.561 -2.507 RESID 85 (Y): HA 4.395 4.395 4.773 -0.378 RESID 85 (Y): C 174.866 174.866 175.419 -0.553 RESID 85 (Y): CA 58.433 58.433 57.435 0.998 RESID 85 (Y): CB 38.856 38.856 40.046 -1.190 RESID 85 (Y): H 7.982 7.982 8.037 -0.055 RESID 86 (V): N 127.973 127.973 120.049 7.924 RESID 86 (V): CA 58.815 58.815 61.770 -2.955 RESID 86 (V): CB 33.360 33.360 30.441 2.919 RESID 86 (V): H 7.734 7.734 8.626 -0.892 RESID 88 (P): HA 4.320 4.320 4.501 -0.181 RESID 88 (P): C 176.654 176.654 175.490 1.164 RESID 88 (P): CA 62.735 62.735 62.867 -0.132 RESID 88 (P): CB 32.007 32.007 32.263 -0.256 RESID 89 (A): N 124.497 124.497 120.701 3.796 RESID 89 (A): HA 4.213 4.213 4.634 -0.421 RESID 89 (A): C 177.739 177.739 177.281 0.458 RESID 89 (A): CA 52.564 52.564 51.881 0.683 RESID 89 (A): CB 19.103 19.103 20.988 -1.885 RESID 89 (A): H 8.332 8.332 8.566 -0.234 RESID 90 (Q): N 119.712 119.712 119.194 0.518 RESID 90 (Q): HA 4.301 4.301 4.536 -0.235 RESID 90 (Q): C 175.302 175.302 176.889 -1.587 RESID 90 (Q): CA 55.717 55.717 57.199 -1.482 RESID 90 (Q): CB 29.764 29.764 29.646 0.118 RESID 90 (Q): H 8.338 8.338 9.062 -0.725 N HA C CA CB H RESID 3 (R): 7.851 -0.226 0.981 -0.136 -1.077 0.832 RESID 4 (M): 6.019 0.121 0.960 -1.528 -1.488 -0.024 RESID 5 (I): -0.339 0.000 0.750 -0.465 1.127 -0.074 RESID 6 (H): 1.511 -0.784 -2.148 2.168 0.229 0.284 RESID 7 (C): 9.598 -0.166 1.627 2.688 4.144 -0.033 RESID 8 (A): 3.403 0.368 0.444 0.300 1.016 1.212 RESID 9 (K): 6.106 ----- ----- -0.869 1.263 1.490 RESID 10 (L): ----- -0.382 1.374 0.965 -1.657 ----- RESID 11 (G): 0.933 ----- -0.282 1.726 ----- -0.135 RESID 12 (K): -6.501 -0.072 -0.727 -0.685 -0.053 -0.835 RESID 13 (E): 1.219 0.226 0.826 0.486 -0.722 -0.185 RESID 14 (A): -0.684 -0.201 -0.549 0.948 1.598 0.648 RESID 15 (E): 2.255 0.003 1.541 2.062 -1.195 0.026 RESID 16 (G): 5.340 ----- -1.506 0.524 ----- 0.873 RESID 17 (L): -2.062 -0.042 -0.216 -1.160 1.108 0.959 RESID 18 (D): 1.103 0.212 1.273 0.999 1.641 0.420 RESID 19 (F): -4.704 ----- ----- 0.531 -2.557 -0.495 RESID 21 (P): ----- -0.107 -1.258 -0.223 -0.942 ----- RESID 22 (L): 0.906 ----- ----- -0.993 1.794 -0.478 RESID 24 (G): -3.590 ----- -0.449 1.048 ----- 0.462 RESID 25 (E): 2.132 -0.205 0.281 0.491 -0.407 -0.021 RESID 26 (L): -0.391 0.179 0.261 0.076 -0.818 0.659 RESID 27 (G): -2.242 ----- -0.043 0.990 ----- -1.361 RESID 28 (K): 1.792 -0.425 -0.692 0.893 -0.323 -0.068 RESID 29 (R): 3.509 -0.362 ----- 2.565 0.724 0.438 RESID 30 (L): -0.596 -0.379 -1.328 0.315 -0.918 0.460 RESID 31 (Y): 0.927 -0.405 2.073 1.713 0.985 0.033 RESID 32 (E): 0.309 0.245 2.382 1.666 1.772 0.678 RESID 33 (S): -5.638 0.569 -2.114 1.972 2.758 0.455 RESID 34 (V): -3.126 ----- ----- -1.916 1.798 0.389 RESID 35 (S): ----- -1.281 -0.860 2.830 0.499 ----- RESID 36 (K): -2.095 0.025 1.786 1.890 0.446 0.226 RESID 37 (Q): 0.600 -0.393 -0.336 1.103 -0.164 1.018 RESID 38 (A): -2.068 0.222 2.198 0.649 1.359 0.549 RESID 39 (W): 0.470 0.589 -0.858 -0.272 1.127 0.592 RESID 40 (Q): 0.623 -0.292 1.000 0.157 -0.071 0.762 RESID 41 (D): -0.547 0.001 1.557 0.537 -0.449 0.334 RESID 42 (W): 2.619 -0.335 -1.220 -2.204 0.747 0.443 RESID 43 (L): 0.425 -0.897 1.374 1.378 -0.718 0.765 RESID 44 (K): -2.330 -0.074 0.664 0.760 0.336 -0.129 RESID 45 (Q): 2.361 -0.063 -0.521 -0.852 0.097 -0.559 RESID 46 (Q): 2.178 -0.603 -0.898 0.227 0.222 0.673 RESID 47 (T): -0.518 -0.457 -0.466 1.245 0.237 0.190 RESID 48 (M): -1.675 0.082 0.098 0.562 0.315 -0.809 RESID 49 (L): 1.413 -0.102 1.090 0.344 2.135 -0.736 RESID 50 (I): 0.484 -0.106 -0.274 0.438 1.116 0.803 RESID 51 (N): -0.554 0.060 1.474 -0.554 -0.464 -0.446 RESID 52 (E): 0.747 -0.172 -0.730 0.431 -0.119 0.722 RESID 53 (N): -2.233 0.077 -2.199 -0.409 0.005 -0.706 RESID 54 (R): 0.610 -0.059 1.168 0.057 -0.533 -0.088 RESID 55 (L): -3.160 -0.394 -0.679 2.072 -1.125 0.252 RESID 56 (N): 1.257 -0.156 -0.076 -0.737 0.320 -0.050 RESID 57 (M): -0.816 0.259 -1.074 -3.733 -1.728 0.875 RESID 58 (A): -0.930 0.163 -0.076 -1.214 0.360 -0.215 RESID 59 (D): 4.628 ----- ----- -0.327 1.818 0.305 RESID 60 (P): ----- -0.216 1.102 0.942 -0.014 ----- RESID 61 (R): -1.722 -0.029 1.612 -0.235 0.453 0.100 RESID 62 (A): 4.095 -0.180 0.276 0.768 0.731 0.023 RESID 63 (R): -1.271 -0.285 0.605 2.498 0.195 -0.228 RESID 64 (Q): 0.772 -0.117 1.777 0.986 -0.759 0.247 RESID 65 (Y): 3.078 -0.187 3.559 1.281 -1.660 0.242 RESID 66 (L): -1.658 0.035 2.058 0.121 -0.204 0.566 RESID 67 (M): 5.787 -0.189 1.005 1.125 0.167 0.604 RESID 68 (K): 2.978 -0.024 0.735 0.655 -0.272 -0.035 RESID 69 (Q): -0.998 -0.388 0.755 0.211 -1.081 0.168 RESID 70 (T): 3.194 -1.697 -0.426 0.544 -0.654 0.441 RESID 71 (E): -0.688 -0.256 0.074 1.035 0.092 -0.757 RESID 72 (K): -0.405 -0.231 0.205 0.848 0.977 0.340 RESID 73 (Y): -0.291 -0.637 -0.022 1.674 0.076 0.041 RESID 74 (F): -4.590 -0.137 -1.375 0.768 0.555 -0.260 RESID 75 (F): -1.603 0.610 0.017 -1.885 2.424 0.891 RESID 76 (G): 3.066 ----- -1.791 0.113 ----- 0.235 RESID 77 (E): -3.085 0.308 -1.394 -2.009 1.466 -0.133 RESID 78 (G): 2.553 ----- -0.443 0.402 ----- 0.635 RESID 79 (A): 0.762 0.006 1.045 -0.080 -0.426 0.561 RESID 80 (D): 0.409 -0.241 0.986 0.393 -0.373 -0.153 RESID 81 (Q): 0.819 -0.300 0.088 0.466 -1.107 0.146 RESID 82 (A): -1.198 -0.335 1.510 0.715 0.993 -0.309 RESID 83 (S): 0.376 -0.202 1.813 0.292 -1.208 0.418 RESID 84 (G): -0.308 ----- 0.773 -0.283 ----- 0.087 RESID 85 (Y): -2.507 -0.378 -0.553 0.998 -1.190 -0.055 RESID 86 (V): 7.924 ----- ----- -2.955 2.919 -0.892 RESID 88 (P): ----- -0.181 1.164 -0.132 -0.256 ----- RESID 89 (A): 3.796 -0.421 0.458 0.683 -1.885 -0.234 RESID 90 (Q): 0.518 -0.235 -1.587 -1.482 0.118 -0.725 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 81 Average Difference: -0.560 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 84 Average Difference: 0.145 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 79 Average Difference: -0.240 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 86 Average Difference: -0.338 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 79 Average Difference: -0.190 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 81 Average Difference: -0.160 +/- 0.536 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 124.792 0.789 RESID 2 (A): HA 4.204 4.204 4.210 -0.006 RESID 2 (A): C 176.764 176.764 177.479 -0.715 RESID 2 (A): CA 52.280 52.280 53.686 -1.406 RESID 2 (A): CB 19.494 19.494 19.167 0.327 RESID 2 (A): H 8.203 8.203 8.304 -0.101 RESID 3 (R): N 123.058 123.058 115.604 7.454 RESID 3 (R): HA 4.247 4.247 4.545 -0.298 RESID 3 (R): C 174.914 174.914 174.555 0.359 RESID 3 (R): CA 55.678 55.678 55.019 0.659 RESID 3 (R): CB 31.276 31.276 33.427 -2.151 RESID 3 (R): H 8.649 8.649 8.165 0.484 RESID 4 (M): N 125.010 125.010 118.871 6.139 RESID 4 (M): HA 4.966 4.966 4.921 0.045 RESID 4 (M): C 176.144 176.144 174.665 1.479 RESID 4 (M): CA 53.311 53.311 55.051 -1.740 RESID 4 (M): CB 32.120 32.120 33.357 -1.237 RESID 4 (M): H 8.427 8.427 8.529 -0.102 RESID 5 (I): N 117.850 117.850 117.701 0.149 RESID 5 (I): HA 4.623 4.623 4.626 -0.003 RESID 5 (I): C 174.207 174.207 173.625 0.582 RESID 5 (I): CA 58.353 58.353 59.035 -0.682 RESID 5 (I): CB 42.910 42.910 42.056 0.854 RESID 5 (I): H 8.860 8.860 8.474 0.386 RESID 6 (H): N 120.378 120.378 118.899 1.479 RESID 6 (H): HA 4.301 4.301 5.096 -0.795 RESID 6 (H): C 173.087 173.087 175.251 -2.164 RESID 6 (H): CA 56.131 56.131 53.885 2.246 RESID 6 (H): CB 28.508 28.508 28.182 0.326 RESID 6 (H): H 8.506 8.506 8.137 0.369 RESID 7 (C): N 131.021 131.021 121.557 9.464 RESID 7 (C): HA 4.154 4.154 4.260 -0.106 RESID 7 (C): C 177.621 177.621 175.866 1.755 RESID 7 (C): CA 61.346 61.346 58.543 2.803 RESID 7 (C): CB 31.004 31.004 27.219 3.785 RESID 7 (C): H 7.873 7.873 7.931 -0.058 RESID 8 (A): N 133.325 133.325 128.143 5.182 RESID 8 (A): HA 4.229 4.229 3.817 0.412 RESID 8 (A): C 178.608 178.608 177.504 1.104 RESID 8 (A): CA 54.478 54.478 53.369 1.109 RESID 8 (A): CB 19.264 19.264 17.740 1.524 RESID 8 (A): H 9.543 9.543 7.858 1.685 RESID 9 (K): N 122.128 122.128 115.956 6.172 RESID 9 (K): CA 56.353 56.353 57.934 -1.581 RESID 9 (K): CB 33.619 33.619 32.506 1.113 RESID 9 (K): H 9.739 9.739 8.199 1.540 RESID 10 (L): HA 4.194 4.194 4.546 -0.352 RESID 10 (L): C 178.870 178.870 177.268 1.602 RESID 10 (L): CA 55.934 55.934 54.645 1.289 RESID 10 (L): CB 42.693 42.693 43.735 -1.042 RESID 11 (G): N 107.385 107.385 106.495 0.890 RESID 11 (G): C 173.268 173.268 173.091 0.177 RESID 11 (G): CA 46.756 46.756 44.823 1.933 RESID 11 (G): H 8.258 8.258 8.455 -0.197 RESID 12 (K): N 112.456 112.456 118.603 -6.147 RESID 12 (K): HA 4.547 4.547 4.606 -0.059 RESID 12 (K): C 173.822 173.822 174.238 -0.416 RESID 12 (K): CA 53.523 53.523 53.937 -0.414 RESID 12 (K): CB 35.156 35.156 35.359 -0.203 RESID 12 (K): H 6.772 6.772 7.537 -0.765 RESID 13 (E): N 121.058 121.058 119.621 1.437 RESID 13 (E): HA 4.874 4.874 4.661 0.213 RESID 13 (E): C 176.290 176.290 175.560 0.730 RESID 13 (E): CA 56.291 56.291 55.913 0.378 RESID 13 (E): CB 29.827 29.827 30.595 -0.768 RESID 13 (E): H 8.402 8.402 8.611 -0.209 RESID 14 (A): N 127.978 127.978 128.342 -0.364 RESID 14 (A): HA 4.514 4.514 4.738 -0.224 RESID 14 (A): C 175.156 175.156 175.441 -0.285 RESID 14 (A): CA 51.437 51.437 50.617 0.820 RESID 14 (A): CB 23.586 23.586 21.811 1.775 RESID 14 (A): H 9.330 9.330 8.580 0.750 RESID 15 (E): N 120.272 120.272 118.422 1.850 RESID 15 (E): HA 4.573 4.573 4.839 -0.266 RESID 15 (E): C 178.292 178.292 177.025 1.267 RESID 15 (E): CA 57.645 57.645 55.537 2.108 RESID 15 (E): CB 30.016 30.016 30.361 -0.345 RESID 15 (E): H 8.560 8.560 8.549 0.011 RESID 16 (G): N 113.246 113.246 109.883 3.363 RESID 16 (G): C 172.877 172.877 174.498 -1.621 RESID 16 (G): CA 44.636 44.636 44.328 0.308 RESID 16 (G): H 9.236 9.236 8.347 0.889 RESID 17 (L): N 120.058 120.058 121.934 -1.876 RESID 17 (L): HA 3.960 3.960 4.072 -0.112 RESID 17 (L): C 177.457 177.457 177.251 0.206 RESID 17 (L): CA 55.375 55.375 55.891 -0.516 RESID 17 (L): CB 43.355 43.355 42.357 0.998 RESID 17 (L): H 9.482 9.482 8.234 1.248 RESID 18 (D): N 118.600 118.600 117.959 0.641 RESID 18 (D): HA 4.531 4.531 4.427 0.104 RESID 18 (D): C 175.929 175.929 174.430 1.499 RESID 18 (D): CA 56.544 56.544 55.578 0.966 RESID 18 (D): CB 41.655 41.655 40.126 1.529 RESID 18 (D): H 8.848 8.848 8.313 0.535 RESID 19 (F): N 113.195 113.195 117.240 -4.045 RESID 19 (F): CA 55.070 55.070 55.308 -0.238 RESID 19 (F): CB 38.588 38.588 40.981 -2.393 RESID 19 (F): H 7.108 7.108 7.408 -0.300 RESID 21 (P): HA 4.357 4.357 4.642 -0.285 RESID 21 (P): C 174.627 174.627 176.130 -1.503 RESID 21 (P): CA 63.914 63.914 64.385 -0.470 RESID 21 (P): CB 31.431 31.431 32.622 -1.191 RESID 22 (L): N 117.643 117.643 116.244 1.399 RESID 22 (L): CA 51.462 51.462 52.032 -0.570 RESID 22 (L): CB 46.011 46.011 44.569 1.442 RESID 22 (L): H 6.788 6.788 7.412 -0.624 RESID 24 (G): N 105.443 105.443 109.165 -3.722 RESID 24 (G): C 175.297 175.297 175.484 -0.187 RESID 24 (G): CA 45.381 45.381 43.866 1.515 RESID 24 (G): H 8.367 8.367 7.684 0.683 RESID 25 (E): N 122.031 122.031 119.926 2.105 RESID 25 (E): HA 3.887 3.887 4.105 -0.218 RESID 25 (E): C 179.015 179.015 177.853 1.162 RESID 25 (E): CA 59.283 59.283 58.655 0.628 RESID 25 (E): CB 29.176 29.176 29.614 -0.438 RESID 25 (E): H 8.737 8.737 8.828 -0.091 RESID 26 (L): N 120.531 120.531 118.796 1.735 RESID 26 (L): HA 4.104 4.104 4.211 -0.107 RESID 26 (L): C 178.836 178.836 178.150 0.686 RESID 26 (L): CA 57.981 57.981 56.665 1.316 RESID 26 (L): CB 40.939 40.939 41.818 -0.879 RESID 26 (L): H 8.852 8.852 7.819 1.033 RESID 27 (G): N 102.599 102.599 106.947 -4.348 RESID 27 (G): C 175.874 175.874 175.642 0.232 RESID 27 (G): CA 48.024 48.024 47.398 0.626 RESID 27 (G): H 6.894 6.894 7.613 -0.719 RESID 28 (K): N 122.738 122.738 119.870 2.868 RESID 28 (K): HA 3.914 3.914 4.423 -0.509 RESID 28 (K): C 177.965 177.965 178.483 -0.518 RESID 28 (K): CA 59.844 59.844 58.991 0.853 RESID 28 (K): CB 32.169 32.169 32.080 0.089 RESID 28 (K): H 7.449 7.449 7.660 -0.211 RESID 29 (R): N 119.988 119.988 116.796 3.192 RESID 29 (R): HA 3.998 3.998 4.323 -0.325 RESID 29 (R): CA 59.876 59.876 57.351 2.525 RESID 29 (R): CB 30.829 30.829 30.126 0.703 RESID 29 (R): H 8.194 8.194 7.433 0.761 RESID 30 (L): N 119.547 119.547 119.528 0.019 RESID 30 (L): HA 3.849 3.849 4.311 -0.462 RESID 30 (L): C 177.351 177.351 178.569 -1.218 RESID 30 (L): CA 58.068 58.068 57.775 0.293 RESID 30 (L): CB 41.547 41.547 42.823 -1.276 RESID 30 (L): H 8.333 8.333 7.952 0.381 RESID 31 (Y): N 118.033 118.033 117.510 0.523 RESID 31 (Y): HA 3.895 3.895 4.212 -0.317 RESID 31 (Y): C 178.434 178.434 176.384 2.050 RESID 31 (Y): CA 61.391 61.391 60.504 0.887 RESID 31 (Y): CB 39.083 39.083 37.893 1.190 RESID 31 (Y): H 8.106 8.106 8.112 -0.006 RESID 32 (E): N 117.126 117.126 116.274 0.852 RESID 32 (E): HA 3.926 3.926 3.790 0.136 RESID 32 (E): C 178.370 178.370 175.897 2.473 RESID 32 (E): CA 58.603 58.603 56.694 1.909 RESID 32 (E): CB 30.580 30.580 28.779 1.801 RESID 32 (E): H 8.260 8.260 7.617 0.643 RESID 33 (S): N 108.887 108.887 114.898 -6.011 RESID 33 (S): HA 4.910 4.910 4.466 0.444 RESID 33 (S): C 171.776 171.776 174.098 -2.322 RESID 33 (S): CA 60.399 60.399 58.937 1.462 RESID 33 (S): CB 67.057 67.057 65.392 1.665 RESID 33 (S): H 7.553 7.553 7.543 0.010 RESID 34 (V): N 120.097 120.097 117.840 2.257 RESID 34 (V): CA 61.287 61.287 61.863 -0.576 RESID 34 (V): CB 34.048 34.048 32.927 1.121 RESID 34 (V): H 8.396 8.396 8.077 0.319 RESID 35 (S): HA 4.107 4.107 4.972 -0.865 RESID 35 (S): C 174.321 174.321 174.805 -0.484 RESID 35 (S): CA 58.771 58.771 56.289 2.482 RESID 35 (S): CB 66.899 66.899 66.411 0.488 RESID 36 (K): N 119.115 119.115 122.205 -3.090 RESID 36 (K): HA 4.016 4.016 4.065 -0.049 RESID 36 (K): C 179.407 179.407 178.075 1.332 RESID 36 (K): CA 60.728 60.728 59.184 1.544 RESID 36 (K): CB 32.746 32.746 32.542 0.203 RESID 36 (K): H 8.562 8.562 8.635 -0.073 RESID 37 (Q): N 118.142 118.142 118.982 -0.840 RESID 37 (Q): HA 3.970 3.970 4.237 -0.267 RESID 37 (Q): C 177.580 177.580 177.501 0.079 RESID 37 (Q): CA 59.134 59.134 58.418 0.716 RESID 37 (Q): CB 28.534 28.534 27.970 0.564 RESID 37 (Q): H 8.958 8.958 8.423 0.535 RESID 38 (A): N 121.173 121.173 122.237 -1.064 RESID 38 (A): HA 4.409 4.409 4.150 0.259 RESID 38 (A): C 181.081 181.081 179.317 1.764 RESID 38 (A): CA 55.065 55.065 54.225 0.840 RESID 38 (A): CB 19.574 19.574 18.003 1.571 RESID 38 (A): H 8.233 8.233 8.148 0.085 RESID 39 (W): N 121.046 121.046 120.305 0.741 RESID 39 (W): HA 4.898 4.898 4.396 0.502 RESID 39 (W): C 176.886 176.886 177.777 -0.891 RESID 39 (W): CA 60.403 60.403 60.608 -0.205 RESID 39 (W): CB 30.640 30.640 29.659 0.981 RESID 39 (W): H 8.891 8.891 8.563 0.328 RESID 40 (Q): N 117.010 117.010 116.712 0.298 RESID 40 (Q): HA 3.715 3.715 3.892 -0.177 RESID 40 (Q): C 179.512 179.512 178.380 1.132 RESID 40 (Q): CA 59.159 59.159 58.578 0.581 RESID 40 (Q): CB 27.821 27.821 28.019 -0.198 RESID 40 (Q): H 8.541 8.541 7.556 0.985 RESID 41 (D): N 120.036 120.036 120.458 -0.422 RESID 41 (D): HA 4.396 4.396 4.357 0.039 RESID 41 (D): C 179.637 179.637 178.222 1.415 RESID 41 (D): CA 57.571 57.571 57.337 0.234 RESID 41 (D): CB 40.205 40.205 40.911 -0.706 RESID 41 (D): H 8.119 8.119 7.550 0.569 RESID 42 (W): N 123.295 123.295 120.978 2.317 RESID 42 (W): HA 3.992 3.992 4.292 -0.300 RESID 42 (W): C 176.559 176.559 177.999 -1.440 RESID 42 (W): CA 58.825 58.825 60.559 -1.734 RESID 42 (W): CB 30.101 30.101 29.265 0.836 RESID 42 (W): H 8.015 8.015 8.659 -0.644 RESID 43 (L): N 118.444 118.444 119.246 -0.802 RESID 43 (L): HA 3.073 3.073 3.425 -0.352 RESID 43 (L): C 180.127 180.127 178.535 1.592 RESID 43 (L): CA 57.710 57.710 57.575 0.135 RESID 43 (L): CB 40.675 40.675 41.360 -0.685 RESID 43 (L): H 8.027 8.027 7.018 1.009 RESID 44 (K): N 117.577 117.577 119.127 -1.550 RESID 44 (K): HA 3.871 3.871 3.805 0.066 RESID 44 (K): C 179.010 179.010 179.078 -0.068 RESID 44 (K): CA 59.496 59.496 59.347 0.149 RESID 44 (K): CB 32.301 32.301 31.810 0.491 RESID 44 (K): H 7.065 7.065 7.370 -0.305 RESID 45 (Q): N 120.755 120.755 117.666 3.089 RESID 45 (Q): HA 3.834 3.834 3.975 -0.141 RESID 45 (Q): C 177.807 177.807 178.158 -0.351 RESID 45 (Q): CA 57.760 57.760 58.567 -0.807 RESID 45 (Q): CB 27.623 27.623 27.809 -0.186 RESID 45 (Q): H 7.033 7.033 7.628 -0.595 RESID 46 (Q): N 120.768 120.768 118.964 1.804 RESID 46 (Q): HA 3.065 3.065 3.849 -0.784 RESID 46 (Q): C 177.167 177.167 178.221 -1.054 RESID 46 (Q): CA 59.136 59.136 59.325 -0.189 RESID 46 (Q): CB 28.416 28.416 28.345 0.071 RESID 46 (Q): H 8.346 8.346 7.729 0.617 RESID 47 (T): N 114.925 114.925 115.497 -0.572 RESID 47 (T): HA 3.690 3.690 4.116 -0.426 RESID 47 (T): C 175.615 175.615 176.407 -0.792 RESID 47 (T): CA 66.804 66.804 65.398 1.405 RESID 47 (T): CB 68.895 68.895 68.749 0.146 RESID 47 (T): H 7.629 7.629 7.524 0.105 RESID 48 (M): N 120.050 120.050 121.301 -1.251 RESID 48 (M): HA 4.117 4.117 4.175 -0.058 RESID 48 (M): C 177.928 177.928 178.333 -0.405 RESID 48 (M): CA 59.041 59.041 58.723 0.318 RESID 48 (M): CB 31.985 31.985 32.077 -0.092 RESID 48 (M): H 7.077 7.077 7.607 -0.530 RESID 49 (L): N 120.156 120.156 119.074 1.082 RESID 49 (L): HA 3.991 3.991 4.097 -0.106 RESID 49 (L): C 180.284 180.284 179.187 1.097 RESID 49 (L): CA 58.157 58.157 57.364 0.793 RESID 49 (L): CB 42.723 42.723 41.297 1.426 RESID 49 (L): H 7.982 7.982 8.727 -0.745 RESID 50 (I): N 119.987 119.987 119.800 0.187 RESID 50 (I): HA 3.487 3.487 3.546 -0.059 RESID 50 (I): C 178.074 178.074 177.530 0.544 RESID 50 (I): CA 65.734 65.734 65.372 0.362 RESID 50 (I): CB 38.622 38.622 37.528 1.095 RESID 50 (I): H 8.275 8.275 7.558 0.717 RESID 51 (N): N 117.331 117.331 116.849 0.482 RESID 51 (N): HA 4.493 4.493 4.534 -0.041 RESID 51 (N): C 178.621 178.621 176.986 1.635 RESID 51 (N): CA 55.787 55.787 55.775 0.012 RESID 51 (N): CB 38.273 38.273 38.983 -0.710 RESID 51 (N): H 7.902 7.902 8.018 -0.116 RESID 52 (E): N 120.128 120.128 120.166 -0.038 RESID 52 (E): HA 4.006 4.006 4.214 -0.208 RESID 52 (E): C 177.628 177.628 177.858 -0.230 RESID 52 (E): CA 59.034 59.034 58.451 0.583 RESID 52 (E): CB 29.714 29.714 29.855 -0.141 RESID 52 (E): H 8.958 8.958 8.024 0.934 RESID 53 (N): N 112.872 112.872 115.261 -2.389 RESID 53 (N): HA 4.666 4.666 4.631 0.035 RESID 53 (N): C 173.022 173.022 174.616 -1.594 RESID 53 (N): CA 53.416 53.416 53.549 -0.133 RESID 53 (N): CB 38.938 38.938 39.032 -0.094 RESID 53 (N): H 7.535 7.535 8.133 -0.598 RESID 54 (R): N 118.579 118.579 116.190 2.389 RESID 54 (R): HA 3.975 3.975 4.091 -0.116 RESID 54 (R): C 176.170 176.170 175.179 0.991 RESID 54 (R): CA 56.615 56.615 56.650 -0.035 RESID 54 (R): CB 27.180 27.180 27.139 0.041 RESID 54 (R): H 7.696 7.696 7.389 0.307 RESID 55 (L): N 116.705 116.705 119.302 -2.597 RESID 55 (L): HA 4.097 4.097 4.414 -0.317 RESID 55 (L): C 176.242 176.242 177.315 -1.073 RESID 55 (L): CA 55.099 55.099 53.529 1.570 RESID 55 (L): CB 42.694 42.694 42.862 -0.168 RESID 55 (L): H 7.927 7.927 7.538 0.389 RESID 56 (N): N 120.616 120.616 119.013 1.603 RESID 56 (N): HA 4.708 4.708 4.898 -0.190 RESID 56 (N): C 176.058 176.058 175.978 0.080 RESID 56 (N): CA 51.440 51.440 51.971 -0.531 RESID 56 (N): CB 38.554 38.554 38.164 0.390 RESID 56 (N): H 8.530 8.530 8.567 -0.037 RESID 57 (M): N 121.659 121.659 121.908 -0.249 RESID 57 (M): HA 4.341 4.341 4.082 0.259 RESID 57 (M): C 176.694 176.694 177.718 -1.024 RESID 57 (M): CA 55.717 55.717 59.483 -3.766 RESID 57 (M): CB 30.266 30.266 32.008 -1.742 RESID 57 (M): H 8.628 8.628 7.710 0.918 RESID 58 (A): N 120.515 120.515 121.133 -0.618 RESID 58 (A): HA 4.267 4.267 4.096 0.171 RESID 58 (A): C 177.625 177.625 177.855 -0.230 RESID 58 (A): CA 52.643 52.643 53.801 -1.158 RESID 58 (A): CB 18.667 18.667 18.350 0.317 RESID 58 (A): H 7.988 7.988 8.127 -0.139 RESID 59 (D): N 121.926 121.926 116.759 5.167 RESID 59 (D): CA 50.871 50.871 51.396 -0.525 RESID 59 (D): CB 42.450 42.450 41.624 0.826 RESID 59 (D): H 8.024 8.024 7.636 0.388 RESID 60 (P): HA 4.186 4.186 4.382 -0.196 RESID 60 (P): C 179.232 179.232 177.815 1.417 RESID 60 (P): CA 65.347 65.347 64.341 1.006 RESID 60 (P): CB 32.399 32.399 32.346 0.052 RESID 61 (R): N 117.390 117.390 118.884 -1.494 RESID 61 (R): HA 4.107 4.107 4.159 -0.052 RESID 61 (R): C 179.817 179.817 178.157 1.660 RESID 61 (R): CA 59.098 59.098 58.691 0.407 RESID 61 (R): CB 29.670 29.670 28.794 0.876 RESID 61 (R): H 8.597 8.597 8.600 -0.003 RESID 62 (A): N 124.172 124.172 119.959 4.213 RESID 62 (A): HA 4.201 4.201 4.323 -0.122 RESID 62 (A): C 179.726 179.726 179.465 0.261 RESID 62 (A): CA 55.011 55.011 54.234 0.777 RESID 62 (A): CB 19.251 19.251 18.570 0.681 RESID 62 (A): H 7.597 7.597 7.573 0.024 RESID 63 (R): N 116.483 116.483 117.643 -1.160 RESID 63 (R): HA 3.985 3.985 4.292 -0.307 RESID 63 (R): C 179.234 179.234 178.816 0.418 RESID 63 (R): CA 60.029 60.029 57.368 2.661 RESID 63 (R): CB 29.806 29.806 29.512 0.294 RESID 63 (R): H 7.640 7.640 7.821 -0.181 RESID 64 (Q): N 119.143 119.143 117.481 1.662 RESID 64 (Q): HA 4.095 4.095 4.218 -0.123 RESID 64 (Q): C 178.261 178.261 176.787 1.474 RESID 64 (Q): CA 59.183 59.183 58.227 0.956 RESID 64 (Q): CB 28.266 28.266 29.005 -0.739 RESID 64 (Q): H 8.114 8.114 8.145 -0.031 RESID 65 (Y): N 121.413 121.413 118.698 2.715 RESID 65 (Y): HA 4.321 4.321 4.501 -0.180 RESID 65 (Y): C 180.478 180.478 176.857 3.621 RESID 65 (Y): CA 61.407 61.407 60.142 1.265 RESID 65 (Y): CB 37.831 37.831 39.384 -1.553 RESID 65 (Y): H 7.929 7.929 7.710 0.219 RESID 66 (L): N 119.499 119.499 121.118 -1.619 RESID 66 (L): HA 3.870 3.870 3.985 -0.115 RESID 66 (L): C 180.847 180.847 178.853 1.994 RESID 66 (L): CA 57.959 57.959 57.600 0.359 RESID 66 (L): CB 41.522 41.522 41.948 -0.426 RESID 66 (L): H 8.328 8.328 7.823 0.505 RESID 67 (M): N 122.316 122.316 116.486 5.830 RESID 67 (M): HA 4.100 4.100 4.327 -0.227 RESID 67 (M): C 178.402 178.402 177.306 1.096 RESID 67 (M): CA 59.693 59.693 58.640 1.053 RESID 67 (M): CB 32.202 32.202 32.047 0.155 RESID 67 (M): H 8.480 8.480 7.832 0.648 RESID 68 (K): N 120.460 120.460 117.322 3.138 RESID 68 (K): HA 4.160 4.160 4.150 0.010 RESID 68 (K): C 179.963 179.963 179.185 0.778 RESID 68 (K): CA 58.857 58.857 58.379 0.478 RESID 68 (K): CB 31.276 31.276 31.637 -0.360 RESID 68 (K): H 8.024 8.024 7.706 0.318 RESID 69 (Q): N 117.834 117.834 118.273 -0.439 RESID 69 (Q): HA 3.858 3.858 4.286 -0.428 RESID 69 (Q): C 178.013 178.013 177.503 0.510 RESID 69 (Q): CA 58.097 58.097 57.850 0.247 RESID 69 (Q): CB 27.601 27.601 28.843 -1.242 RESID 69 (Q): H 8.281 8.281 8.097 0.184 RESID 70 (T): N 119.066 119.066 115.415 3.651 RESID 70 (T): HA 2.666 2.666 4.240 -1.574 RESID 70 (T): C 175.189 175.189 175.612 -0.423 RESID 70 (T): CA 66.732 66.732 65.497 1.235 RESID 70 (T): CB 68.451 68.451 69.034 -0.583 RESID 70 (T): H 8.245 8.245 7.823 0.422 RESID 71 (E): N 121.112 121.112 122.270 -1.158 RESID 71 (E): HA 3.873 3.873 4.185 -0.312 RESID 71 (E): C 177.903 177.903 177.990 -0.087 RESID 71 (E): CA 60.325 60.325 59.305 1.020 RESID 71 (E): CB 30.065 30.065 29.730 0.335 RESID 71 (E): H 7.872 7.872 8.461 -0.589 RESID 72 (K): N 118.112 118.112 118.766 -0.654 RESID 72 (K): HA 3.853 3.853 4.071 -0.218 RESID 72 (K): C 178.447 178.447 178.414 0.033 RESID 72 (K): CA 59.199 59.199 58.276 0.923 RESID 72 (K): CB 32.705 32.705 31.751 0.954 RESID 72 (K): H 7.932 7.932 7.594 0.338 RESID 73 (Y): N 119.703 119.703 119.654 0.049 RESID 73 (Y): HA 3.704 3.704 4.167 -0.463 RESID 73 (Y): C 176.953 176.953 176.485 0.468 RESID 73 (Y): CA 61.540 61.540 60.993 0.547 RESID 73 (Y): CB 38.266 38.266 38.361 -0.095 RESID 73 (Y): H 7.800 7.800 7.747 0.053 RESID 74 (F): N 111.749 111.749 117.925 -6.176 RESID 74 (F): HA 3.886 3.886 4.014 -0.128 RESID 74 (F): C 176.300 176.300 176.394 -0.094 RESID 74 (F): CA 61.784 61.784 58.278 3.506 RESID 74 (F): CB 39.690 39.690 39.694 -0.004 RESID 74 (F): H 7.139 7.139 7.356 -0.217 RESID 75 (F): N 114.845 114.845 116.860 -2.015 RESID 75 (F): HA 5.009 5.009 4.002 1.007 RESID 75 (F): C 176.448 176.448 176.590 -0.142 RESID 75 (F): CA 56.575 56.575 57.871 -1.296 RESID 75 (F): CB 40.353 40.353 38.113 2.240 RESID 75 (F): H 8.275 8.275 7.172 1.103 RESID 76 (G): N 109.977 109.977 108.438 1.539 RESID 76 (G): C 173.602 173.602 174.663 -1.061 RESID 76 (G): CA 45.375 45.375 45.490 -0.115 RESID 76 (G): H 7.836 7.836 7.665 0.171 RESID 77 (E): N 120.068 120.068 121.996 -1.928 RESID 77 (E): HA 4.259 4.259 3.908 0.351 RESID 77 (E): C 176.925 176.925 178.245 -1.320 RESID 77 (E): CA 56.647 56.647 57.581 -0.934 RESID 77 (E): CB 30.694 30.694 29.595 1.099 RESID 77 (E): H 8.445 8.445 8.459 -0.014 RESID 78 (G): N 110.135 110.135 108.825 1.310 RESID 78 (G): C 174.241 174.241 174.461 -0.220 RESID 78 (G): CA 45.368 45.368 45.561 -0.193 RESID 78 (G): H 8.457 8.457 7.703 0.754 RESID 79 (A): N 123.773 123.773 122.075 1.698 RESID 79 (A): HA 4.208 4.208 4.442 -0.234 RESID 79 (A): C 177.657 177.657 176.217 1.440 RESID 79 (A): CA 52.782 52.782 51.861 0.921 RESID 79 (A): CB 19.145 19.145 19.583 -0.438 RESID 79 (A): H 8.195 8.195 7.418 0.777 RESID 80 (D): N 118.833 118.833 118.768 0.065 RESID 80 (D): HA 4.473 4.473 4.867 -0.394 RESID 80 (D): C 176.374 176.374 175.293 1.081 RESID 80 (D): CA 54.383 54.383 53.828 0.555 RESID 80 (D): CB 40.940 40.940 42.794 -1.854 RESID 80 (D): H 8.347 8.347 8.012 0.335 RESID 81 (Q): N 120.376 120.376 121.081 -0.705 RESID 81 (Q): HA 4.225 4.225 4.440 -0.215 RESID 81 (Q): C 176.029 176.029 174.195 1.834 RESID 81 (Q): CA 55.969 55.969 54.714 1.255 RESID 81 (Q): CB 29.242 29.242 29.800 -0.558 RESID 81 (Q): H 8.188 8.188 8.270 -0.082 RESID 82 (A): N 124.734 124.734 120.705 4.029 RESID 82 (A): HA 4.271 4.271 4.576 -0.305 RESID 82 (A): C 178.011 178.011 177.069 0.942 RESID 82 (A): CA 52.680 52.680 52.237 0.443 RESID 82 (A): CB 19.023 19.023 20.458 -1.435 RESID 82 (A): H 8.307 8.307 8.197 0.110 RESID 83 (S): N 114.999 114.999 118.881 -3.882 RESID 83 (S): HA 4.368 4.368 4.515 -0.147 RESID 83 (S): C 175.141 175.141 174.031 1.110 RESID 83 (S): CA 58.843 58.843 57.278 1.565 RESID 83 (S): CB 63.849 63.849 61.743 2.106 RESID 83 (S): H 8.269 8.269 8.692 -0.423 RESID 84 (G): N 110.722 110.722 108.425 2.297 RESID 84 (G): C 173.457 173.457 172.347 1.110 RESID 84 (G): CA 45.168 45.168 45.767 -0.599 RESID 84 (G): H 8.324 8.324 7.198 1.126 RESID 85 (Y): N 121.054 121.054 118.529 2.525 RESID 85 (Y): HA 4.395 4.395 4.883 -0.488 RESID 85 (Y): C 174.866 174.866 175.016 -0.150 RESID 85 (Y): CA 58.433 58.433 56.688 1.745 RESID 85 (Y): CB 38.856 38.856 41.698 -2.842 RESID 85 (Y): H 7.982 7.982 8.256 -0.274 RESID 86 (V): N 127.973 127.973 118.104 9.869 RESID 86 (V): CA 58.815 58.815 59.347 -0.532 RESID 86 (V): CB 33.360 33.360 32.410 0.950 RESID 86 (V): H 7.734 7.734 8.232 -0.498 RESID 88 (P): HA 4.320 4.320 4.349 -0.029 RESID 88 (P): C 176.654 176.654 176.923 -0.269 RESID 88 (P): CA 62.735 62.735 63.609 -0.874 RESID 88 (P): CB 32.007 32.007 31.561 0.446 RESID 89 (A): N 124.497 124.497 124.530 -0.033 RESID 89 (A): HA 4.213 4.213 4.222 -0.009 RESID 89 (A): C 177.739 177.739 177.247 0.492 RESID 89 (A): CA 52.564 52.564 52.987 -0.423 RESID 89 (A): CB 19.103 19.103 19.628 -0.525 RESID 89 (A): H 8.332 8.332 7.886 0.446 RESID 90 (Q): N 119.712 119.712 122.627 -2.915 RESID 90 (Q): HA 4.301 4.301 4.408 -0.107 RESID 90 (Q): C 175.302 175.302 176.044 -0.742 RESID 90 (Q): CA 55.717 55.717 54.554 1.163 RESID 90 (Q): CB 29.764 29.764 30.366 -0.602 RESID 90 (Q): H 8.338 8.338 8.080 0.258 N HA C CA CB H RESID 3 (R): 7.454 -0.298 0.359 0.659 -2.151 0.484 RESID 4 (M): 6.139 0.045 1.479 -1.740 -1.237 -0.102 RESID 5 (I): 0.149 -0.003 0.582 -0.682 0.854 0.386 RESID 6 (H): 1.479 -0.795 -2.164 2.246 0.326 0.369 RESID 7 (C): 9.464 -0.106 1.755 2.803 3.785 -0.058 RESID 8 (A): 5.182 0.412 1.104 1.109 1.524 1.685 RESID 9 (K): 6.172 ----- ----- -1.581 1.113 1.540 RESID 10 (L): ----- -0.352 1.602 1.289 -1.042 ----- RESID 11 (G): 0.890 ----- 0.177 1.933 ----- -0.197 RESID 12 (K): -6.147 -0.059 -0.416 -0.414 -0.203 -0.765 RESID 13 (E): 1.437 0.213 0.730 0.378 -0.768 -0.209 RESID 14 (A): -0.364 -0.224 -0.285 0.820 1.775 0.750 RESID 15 (E): 1.850 -0.266 1.267 2.108 -0.345 0.011 RESID 16 (G): 3.363 ----- -1.621 0.308 ----- 0.889 RESID 17 (L): -1.876 -0.112 0.206 -0.516 0.998 1.248 RESID 18 (D): 0.641 0.104 1.499 0.966 1.529 0.535 RESID 19 (F): -4.045 ----- ----- -0.238 -2.393 -0.300 RESID 21 (P): ----- -0.285 -1.503 -0.470 -1.191 ----- RESID 22 (L): 1.399 ----- ----- -0.570 1.442 -0.624 RESID 24 (G): -3.722 ----- -0.187 1.515 ----- 0.683 RESID 25 (E): 2.105 -0.218 1.162 0.628 -0.438 -0.091 RESID 26 (L): 1.735 -0.107 0.686 1.316 -0.879 1.033 RESID 27 (G): -4.348 ----- 0.232 0.626 ----- -0.719 RESID 28 (K): 2.868 -0.509 -0.518 0.853 0.089 -0.211 RESID 29 (R): 3.192 -0.325 ----- 2.525 0.703 0.761 RESID 30 (L): 0.019 -0.462 -1.218 0.293 -1.276 0.381 RESID 31 (Y): 0.523 -0.317 2.050 0.887 1.190 -0.006 RESID 32 (E): 0.852 0.136 2.473 1.909 1.801 0.643 RESID 33 (S): -6.011 0.444 -2.322 1.462 1.665 0.010 RESID 34 (V): 2.257 ----- ----- -0.576 1.121 0.319 RESID 35 (S): ----- -0.865 -0.484 2.482 0.488 ----- RESID 36 (K): -3.090 -0.049 1.332 1.544 0.203 -0.073 RESID 37 (Q): -0.840 -0.267 0.079 0.716 0.564 0.535 RESID 38 (A): -1.064 0.259 1.764 0.840 1.571 0.085 RESID 39 (W): 0.741 0.502 -0.891 -0.205 0.981 0.328 RESID 40 (Q): 0.298 -0.177 1.132 0.581 -0.198 0.985 RESID 41 (D): -0.422 0.039 1.415 0.234 -0.706 0.569 RESID 42 (W): 2.317 -0.300 -1.440 -1.734 0.836 -0.644 RESID 43 (L): -0.802 -0.352 1.592 0.135 -0.685 1.009 RESID 44 (K): -1.550 0.066 -0.068 0.149 0.491 -0.305 RESID 45 (Q): 3.089 -0.141 -0.351 -0.807 -0.186 -0.595 RESID 46 (Q): 1.804 -0.784 -1.054 -0.189 0.071 0.617 RESID 47 (T): -0.572 -0.426 -0.792 1.405 0.146 0.105 RESID 48 (M): -1.251 -0.058 -0.405 0.318 -0.092 -0.530 RESID 49 (L): 1.082 -0.106 1.097 0.793 1.426 -0.745 RESID 50 (I): 0.187 -0.059 0.544 0.362 1.095 0.717 RESID 51 (N): 0.482 -0.041 1.635 0.012 -0.710 -0.116 RESID 52 (E): -0.038 -0.208 -0.230 0.583 -0.141 0.934 RESID 53 (N): -2.389 0.035 -1.594 -0.133 -0.094 -0.598 RESID 54 (R): 2.389 -0.116 0.991 -0.035 0.041 0.307 RESID 55 (L): -2.597 -0.317 -1.073 1.570 -0.168 0.389 RESID 56 (N): 1.603 -0.190 0.080 -0.531 0.390 -0.037 RESID 57 (M): -0.249 0.259 -1.024 -3.766 -1.742 0.918 RESID 58 (A): -0.618 0.171 -0.230 -1.158 0.317 -0.139 RESID 59 (D): 5.167 ----- ----- -0.525 0.826 0.388 RESID 60 (P): ----- -0.196 1.417 1.006 0.052 ----- RESID 61 (R): -1.494 -0.052 1.660 0.407 0.876 -0.003 RESID 62 (A): 4.213 -0.122 0.261 0.777 0.681 0.024 RESID 63 (R): -1.160 -0.307 0.418 2.661 0.294 -0.181 RESID 64 (Q): 1.662 -0.123 1.474 0.956 -0.739 -0.031 RESID 65 (Y): 2.715 -0.180 3.621 1.265 -1.553 0.219 RESID 66 (L): -1.619 -0.115 1.994 0.359 -0.426 0.505 RESID 67 (M): 5.830 -0.227 1.096 1.053 0.155 0.648 RESID 68 (K): 3.138 0.010 0.778 0.478 -0.360 0.318 RESID 69 (Q): -0.439 -0.428 0.510 0.247 -1.242 0.184 RESID 70 (T): 3.651 -1.574 -0.423 1.235 -0.583 0.422 RESID 71 (E): -1.158 -0.312 -0.087 1.020 0.335 -0.589 RESID 72 (K): -0.654 -0.218 0.033 0.923 0.954 0.338 RESID 73 (Y): 0.049 -0.463 0.468 0.547 -0.095 0.053 RESID 74 (F): -6.176 -0.128 -0.094 3.506 -0.004 -0.217 RESID 75 (F): -2.015 1.007 -0.142 -1.296 2.240 1.103 RESID 76 (G): 1.539 ----- -1.061 -0.115 ----- 0.171 RESID 77 (E): -1.928 0.351 -1.320 -0.934 1.099 -0.014 RESID 78 (G): 1.310 ----- -0.220 -0.193 ----- 0.754 RESID 79 (A): 1.698 -0.234 1.440 0.921 -0.438 0.777 RESID 80 (D): 0.065 -0.394 1.081 0.555 -1.854 0.335 RESID 81 (Q): -0.705 -0.215 1.834 1.255 -0.558 -0.082 RESID 82 (A): 4.029 -0.305 0.942 0.443 -1.435 0.110 RESID 83 (S): -3.882 -0.147 1.110 1.565 2.106 -0.423 RESID 84 (G): 2.297 ----- 1.110 -0.599 ----- 1.126 RESID 85 (Y): 2.525 -0.488 -0.150 1.745 -2.842 -0.274 RESID 86 (V): 9.869 ----- ----- -0.532 0.950 -0.498 RESID 88 (P): ----- -0.029 -0.269 -0.874 0.446 ----- RESID 89 (A): -0.033 -0.009 0.492 -0.423 -0.525 0.446 RESID 90 (Q): -2.915 -0.107 -0.742 1.163 -0.602 0.258 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 81 Average Difference: -0.710 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 84 Average Difference: 0.146 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 79 Average Difference: -0.325 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 86 Average Difference: -0.467 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 79 Average Difference: -0.126 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 81 Average Difference: -0.221 +/- 0.542 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 127.374 -1.793 RESID 2 (A): HA 4.204 4.204 4.459 -0.255 RESID 2 (A): C 176.764 176.764 176.916 -0.152 RESID 2 (A): CA 52.280 52.280 52.791 -0.511 RESID 2 (A): CB 19.494 19.494 20.787 -1.293 RESID 2 (A): H 8.203 8.203 8.649 -0.446 RESID 3 (R): N 123.058 123.058 116.828 6.230 RESID 3 (R): HA 4.247 4.247 4.606 -0.359 RESID 3 (R): C 174.914 174.914 174.214 0.700 RESID 3 (R): CA 55.678 55.678 55.165 0.513 RESID 3 (R): CB 31.276 31.276 33.651 -2.375 RESID 3 (R): H 8.649 8.649 8.220 0.429 RESID 4 (M): N 125.010 125.010 118.381 6.629 RESID 4 (M): HA 4.966 4.966 4.861 0.105 RESID 4 (M): C 176.144 176.144 174.920 1.224 RESID 4 (M): CA 53.311 53.311 54.703 -1.391 RESID 4 (M): CB 32.120 32.120 33.241 -1.121 RESID 4 (M): H 8.427 8.427 8.433 -0.006 RESID 5 (I): N 117.850 117.850 117.928 -0.078 RESID 5 (I): HA 4.623 4.623 4.588 0.035 RESID 5 (I): C 174.207 174.207 173.671 0.536 RESID 5 (I): CA 58.353 58.353 59.031 -0.677 RESID 5 (I): CB 42.910 42.910 41.974 0.936 RESID 5 (I): H 8.860 8.860 8.610 0.250 RESID 6 (H): N 120.378 120.378 118.917 1.461 RESID 6 (H): HA 4.301 4.301 5.067 -0.766 RESID 6 (H): C 173.087 173.087 175.031 -1.944 RESID 6 (H): CA 56.131 56.131 54.010 2.121 RESID 6 (H): CB 28.508 28.508 28.396 0.112 RESID 6 (H): H 8.506 8.506 8.174 0.332 RESID 7 (C): N 131.021 131.021 121.564 9.457 RESID 7 (C): HA 4.154 4.154 4.110 0.044 RESID 7 (C): C 177.621 177.621 175.936 1.685 RESID 7 (C): CA 61.346 61.346 58.771 2.575 RESID 7 (C): CB 31.004 31.004 27.013 3.991 RESID 7 (C): H 7.873 7.873 8.608 -0.735 RESID 8 (A): N 133.325 133.325 128.689 4.636 RESID 8 (A): HA 4.229 4.229 3.991 0.238 RESID 8 (A): C 178.608 178.608 177.856 0.752 RESID 8 (A): CA 54.478 54.478 53.860 0.618 RESID 8 (A): CB 19.264 19.264 18.104 1.160 RESID 8 (A): H 9.543 9.543 7.739 1.804 RESID 9 (K): N 122.128 122.128 115.819 6.309 RESID 9 (K): CA 56.353 56.353 57.781 -1.428 RESID 9 (K): CB 33.619 33.619 32.140 1.479 RESID 9 (K): H 9.739 9.739 8.376 1.363 RESID 10 (L): HA 4.194 4.194 4.605 -0.411 RESID 10 (L): C 178.870 178.870 177.586 1.284 RESID 10 (L): CA 55.934 55.934 54.925 1.009 RESID 10 (L): CB 42.693 42.693 44.197 -1.504 RESID 11 (G): N 107.385 107.385 107.333 0.052 RESID 11 (G): C 173.268 173.268 173.775 -0.507 RESID 11 (G): CA 46.756 46.756 44.941 1.815 RESID 11 (G): H 8.258 8.258 8.585 -0.327 RESID 12 (K): N 112.456 112.456 119.056 -6.600 RESID 12 (K): HA 4.547 4.547 4.616 -0.069 RESID 12 (K): C 173.822 173.822 174.147 -0.325 RESID 12 (K): CA 53.523 53.523 54.335 -0.812 RESID 12 (K): CB 35.156 35.156 34.574 0.582 RESID 12 (K): H 6.772 6.772 7.560 -0.788 RESID 13 (E): N 121.058 121.058 119.680 1.378 RESID 13 (E): HA 4.874 4.874 4.630 0.244 RESID 13 (E): C 176.290 176.290 175.491 0.799 RESID 13 (E): CA 56.291 56.291 55.862 0.429 RESID 13 (E): CB 29.827 29.827 30.615 -0.788 RESID 13 (E): H 8.402 8.402 8.580 -0.178 RESID 14 (A): N 127.978 127.978 128.495 -0.517 RESID 14 (A): HA 4.514 4.514 4.690 -0.176 RESID 14 (A): C 175.156 175.156 175.576 -0.420 RESID 14 (A): CA 51.437 51.437 50.451 0.986 RESID 14 (A): CB 23.586 23.586 22.106 1.480 RESID 14 (A): H 9.330 9.330 8.645 0.685 RESID 15 (E): N 120.272 120.272 118.447 1.825 RESID 15 (E): HA 4.573 4.573 4.601 -0.028 RESID 15 (E): C 178.292 178.292 176.928 1.364 RESID 15 (E): CA 57.645 57.645 55.625 2.020 RESID 15 (E): CB 30.016 30.016 30.981 -0.965 RESID 15 (E): H 8.560 8.560 8.501 0.059 RESID 16 (G): N 113.246 113.246 108.616 4.630 RESID 16 (G): C 172.877 172.877 174.272 -1.395 RESID 16 (G): CA 44.636 44.636 44.019 0.617 RESID 16 (G): H 9.236 9.236 8.328 0.908 RESID 17 (L): N 120.058 120.058 121.112 -1.054 RESID 17 (L): HA 3.960 3.960 4.071 -0.111 RESID 17 (L): C 177.457 177.457 177.542 -0.085 RESID 17 (L): CA 55.375 55.375 56.339 -0.964 RESID 17 (L): CB 43.355 43.355 42.252 1.103 RESID 17 (L): H 9.482 9.482 7.992 1.490 RESID 18 (D): N 118.600 118.600 117.207 1.393 RESID 18 (D): HA 4.531 4.531 4.390 0.141 RESID 18 (D): C 175.929 175.929 174.540 1.389 RESID 18 (D): CA 56.544 56.544 55.475 1.069 RESID 18 (D): CB 41.655 41.655 39.495 2.160 RESID 18 (D): H 8.848 8.848 8.288 0.560 RESID 19 (F): N 113.195 113.195 116.631 -3.436 RESID 19 (F): CA 55.070 55.070 54.740 0.330 RESID 19 (F): CB 38.588 38.588 41.194 -2.606 RESID 19 (F): H 7.108 7.108 7.521 -0.413 RESID 21 (P): HA 4.357 4.357 4.661 -0.304 RESID 21 (P): C 174.627 174.627 175.958 -1.331 RESID 21 (P): CA 63.914 63.914 63.912 0.002 RESID 21 (P): CB 31.431 31.431 32.824 -1.393 RESID 22 (L): N 117.643 117.643 117.073 0.570 RESID 22 (L): CA 51.462 51.462 53.016 -1.554 RESID 22 (L): CB 46.011 46.011 44.961 1.050 RESID 22 (L): H 6.788 6.788 7.405 -0.617 RESID 24 (G): N 105.443 105.443 112.388 -6.945 RESID 24 (G): C 175.297 175.297 174.122 1.175 RESID 24 (G): CA 45.381 45.381 45.556 -0.175 RESID 24 (G): H 8.367 8.367 7.783 0.584 RESID 25 (E): N 122.031 122.031 118.663 3.368 RESID 25 (E): HA 3.887 3.887 4.367 -0.480 RESID 25 (E): C 179.015 179.015 177.243 1.772 RESID 25 (E): CA 59.283 59.283 58.172 1.111 RESID 25 (E): CB 29.176 29.176 29.751 -0.575 RESID 25 (E): H 8.737 8.737 8.815 -0.078 RESID 26 (L): N 120.531 120.531 120.791 -0.260 RESID 26 (L): HA 4.104 4.104 4.303 -0.199 RESID 26 (L): C 178.836 178.836 178.404 0.432 RESID 26 (L): CA 57.981 57.981 56.820 1.161 RESID 26 (L): CB 40.939 40.939 41.742 -0.803 RESID 26 (L): H 8.852 8.852 7.762 1.090 RESID 27 (G): N 102.599 102.599 106.586 -3.987 RESID 27 (G): C 175.874 175.874 175.831 0.043 RESID 27 (G): CA 48.024 48.024 47.533 0.491 RESID 27 (G): H 6.894 6.894 8.747 -1.853 RESID 28 (K): N 122.738 122.738 119.551 3.187 RESID 28 (K): HA 3.914 3.914 4.429 -0.515 RESID 28 (K): C 177.965 177.965 178.347 -0.382 RESID 28 (K): CA 59.844 59.844 58.898 0.946 RESID 28 (K): CB 32.169 32.169 32.061 0.108 RESID 28 (K): H 7.449 7.449 7.712 -0.263 RESID 29 (R): N 119.988 119.988 117.247 2.741 RESID 29 (R): HA 3.998 3.998 4.351 -0.353 RESID 29 (R): CA 59.876 59.876 57.237 2.639 RESID 29 (R): CB 30.829 30.829 29.953 0.876 RESID 29 (R): H 8.194 8.194 7.540 0.654 RESID 30 (L): N 119.547 119.547 121.499 -1.952 RESID 30 (L): HA 3.849 3.849 4.654 -0.805 RESID 30 (L): C 177.351 177.351 178.949 -1.598 RESID 30 (L): CA 58.068 58.068 57.614 0.454 RESID 30 (L): CB 41.547 41.547 43.136 -1.589 RESID 30 (L): H 8.333 8.333 7.939 0.394 RESID 31 (Y): N 118.033 118.033 117.895 0.138 RESID 31 (Y): HA 3.895 3.895 4.107 -0.212 RESID 31 (Y): C 178.434 178.434 176.254 2.180 RESID 31 (Y): CA 61.391 61.391 60.877 0.514 RESID 31 (Y): CB 39.083 39.083 37.794 1.290 RESID 31 (Y): H 8.106 8.106 8.598 -0.492 RESID 32 (E): N 117.126 117.126 115.877 1.249 RESID 32 (E): HA 3.926 3.926 3.779 0.147 RESID 32 (E): C 178.370 178.370 176.083 2.287 RESID 32 (E): CA 58.603 58.603 56.091 2.512 RESID 32 (E): CB 30.580 30.580 28.897 1.683 RESID 32 (E): H 8.260 8.260 7.988 0.272 RESID 33 (S): N 108.887 108.887 114.108 -5.221 RESID 33 (S): HA 4.910 4.910 4.417 0.493 RESID 33 (S): C 171.776 171.776 174.534 -2.758 RESID 33 (S): CA 60.399 60.399 59.559 0.840 RESID 33 (S): CB 67.057 67.057 65.720 1.337 RESID 33 (S): H 7.553 7.553 7.822 -0.269 RESID 34 (V): N 120.097 120.097 117.227 2.870 RESID 34 (V): CA 61.287 61.287 60.855 0.432 RESID 34 (V): CB 34.048 34.048 32.831 1.217 RESID 34 (V): H 8.396 8.396 8.164 0.232 RESID 35 (S): HA 4.107 4.107 4.961 -0.854 RESID 35 (S): C 174.321 174.321 174.538 -0.217 RESID 35 (S): CA 58.771 58.771 56.094 2.677 RESID 35 (S): CB 66.899 66.899 66.636 0.263 RESID 36 (K): N 119.115 119.115 121.820 -2.705 RESID 36 (K): HA 4.016 4.016 3.922 0.094 RESID 36 (K): C 179.407 179.407 177.648 1.759 RESID 36 (K): CA 60.728 60.728 59.166 1.562 RESID 36 (K): CB 32.746 32.746 32.481 0.265 RESID 36 (K): H 8.562 8.562 8.263 0.299 RESID 37 (Q): N 118.142 118.142 118.636 -0.494 RESID 37 (Q): HA 3.970 3.970 4.217 -0.247 RESID 37 (Q): C 177.580 177.580 177.761 -0.181 RESID 37 (Q): CA 59.134 59.134 58.486 0.647 RESID 37 (Q): CB 28.534 28.534 28.137 0.398 RESID 37 (Q): H 8.958 8.958 8.309 0.649 RESID 38 (A): N 121.173 121.173 121.626 -0.453 RESID 38 (A): HA 4.409 4.409 4.110 0.299 RESID 38 (A): C 181.081 181.081 178.447 2.634 RESID 38 (A): CA 55.065 55.065 53.950 1.115 RESID 38 (A): CB 19.574 19.574 17.904 1.670 RESID 38 (A): H 8.233 8.233 8.237 -0.004 RESID 39 (W): N 121.046 121.046 119.929 1.117 RESID 39 (W): HA 4.898 4.898 3.760 1.138 RESID 39 (W): C 176.886 176.886 177.516 -0.630 RESID 39 (W): CA 60.403 60.403 59.826 0.577 RESID 39 (W): CB 30.640 30.640 29.375 1.264 RESID 39 (W): H 8.891 8.891 7.962 0.929 RESID 40 (Q): N 117.010 117.010 115.972 1.038 RESID 40 (Q): HA 3.715 3.715 3.861 -0.146 RESID 40 (Q): C 179.512 179.512 177.888 1.624 RESID 40 (Q): CA 59.159 59.159 58.889 0.270 RESID 40 (Q): CB 27.821 27.821 28.012 -0.191 RESID 40 (Q): H 8.541 8.541 7.640 0.901 RESID 41 (D): N 120.036 120.036 120.869 -0.833 RESID 41 (D): HA 4.396 4.396 4.399 -0.003 RESID 41 (D): C 179.637 179.637 178.129 1.508 RESID 41 (D): CA 57.571 57.571 57.339 0.232 RESID 41 (D): CB 40.205 40.205 40.555 -0.350 RESID 41 (D): H 8.119 8.119 7.593 0.526 RESID 42 (W): N 123.295 123.295 119.743 3.552 RESID 42 (W): HA 3.992 3.992 4.237 -0.245 RESID 42 (W): C 176.559 176.559 178.383 -1.824 RESID 42 (W): CA 58.825 58.825 61.142 -2.317 RESID 42 (W): CB 30.101 30.101 28.777 1.323 RESID 42 (W): H 8.015 8.015 7.617 0.398 RESID 43 (L): N 118.444 118.444 118.398 0.046 RESID 43 (L): HA 3.073 3.073 4.105 -1.032 RESID 43 (L): C 180.127 180.127 179.361 0.766 RESID 43 (L): CA 57.710 57.710 57.548 0.162 RESID 43 (L): CB 40.675 40.675 41.126 -0.451 RESID 43 (L): H 8.027 8.027 7.374 0.653 RESID 44 (K): N 117.577 117.577 119.897 -2.320 RESID 44 (K): HA 3.871 3.871 3.985 -0.114 RESID 44 (K): C 179.010 179.010 178.576 0.434 RESID 44 (K): CA 59.496 59.496 58.755 0.741 RESID 44 (K): CB 32.301 32.301 32.018 0.283 RESID 44 (K): H 7.065 7.065 7.366 -0.301 RESID 45 (Q): N 120.755 120.755 118.382 2.373 RESID 45 (Q): HA 3.834 3.834 3.991 -0.157 RESID 45 (Q): C 177.807 177.807 178.357 -0.550 RESID 45 (Q): CA 57.760 57.760 58.476 -0.716 RESID 45 (Q): CB 27.623 27.623 28.136 -0.513 RESID 45 (Q): H 7.033 7.033 7.646 -0.613 RESID 46 (Q): N 120.768 120.768 119.927 0.841 RESID 46 (Q): HA 3.065 3.065 3.844 -0.779 RESID 46 (Q): C 177.167 177.167 178.406 -1.239 RESID 46 (Q): CA 59.136 59.136 59.760 -0.624 RESID 46 (Q): CB 28.416 28.416 28.605 -0.189 RESID 46 (Q): H 8.346 8.346 8.669 -0.323 RESID 47 (T): N 114.925 114.925 115.105 -0.180 RESID 47 (T): HA 3.690 3.690 4.102 -0.412 RESID 47 (T): C 175.615 175.615 176.183 -0.568 RESID 47 (T): CA 66.804 66.804 66.434 0.370 RESID 47 (T): CB 68.895 68.895 68.477 0.418 RESID 47 (T): H 7.629 7.629 7.480 0.149 RESID 48 (M): N 120.050 120.050 120.614 -0.564 RESID 48 (M): HA 4.117 4.117 4.187 -0.070 RESID 48 (M): C 177.928 177.928 178.549 -0.621 RESID 48 (M): CA 59.041 59.041 59.525 -0.484 RESID 48 (M): CB 31.985 31.985 32.450 -0.465 RESID 48 (M): H 7.077 7.077 7.468 -0.391 RESID 49 (L): N 120.156 120.156 119.577 0.579 RESID 49 (L): HA 3.991 3.991 4.156 -0.165 RESID 49 (L): C 180.284 180.284 178.988 1.296 RESID 49 (L): CA 58.157 58.157 57.006 1.151 RESID 49 (L): CB 42.723 42.723 41.677 1.046 RESID 49 (L): H 7.982 7.982 7.978 0.004 RESID 50 (I): N 119.987 119.987 120.311 -0.324 RESID 50 (I): HA 3.487 3.487 3.482 0.005 RESID 50 (I): C 178.074 178.074 177.679 0.395 RESID 50 (I): CA 65.734 65.734 65.902 -0.168 RESID 50 (I): CB 38.622 38.622 37.535 1.087 RESID 50 (I): H 8.275 8.275 8.351 -0.076 RESID 51 (N): N 117.331 117.331 116.275 1.056 RESID 51 (N): HA 4.493 4.493 4.484 0.009 RESID 51 (N): C 178.621 178.621 176.586 2.035 RESID 51 (N): CA 55.787 55.787 56.226 -0.439 RESID 51 (N): CB 38.273 38.273 38.771 -0.498 RESID 51 (N): H 7.902 7.902 8.039 -0.137 RESID 52 (E): N 120.128 120.128 119.943 0.185 RESID 52 (E): HA 4.006 4.006 4.098 -0.092 RESID 52 (E): C 177.628 177.628 178.365 -0.737 RESID 52 (E): CA 59.034 59.034 58.972 0.062 RESID 52 (E): CB 29.714 29.714 30.101 -0.387 RESID 52 (E): H 8.958 8.958 7.646 1.312 RESID 53 (N): N 112.872 112.872 115.998 -3.126 RESID 53 (N): HA 4.666 4.666 4.481 0.184 RESID 53 (N): C 173.022 173.022 175.573 -2.551 RESID 53 (N): CA 53.416 53.416 54.164 -0.748 RESID 53 (N): CB 38.938 38.938 38.693 0.245 RESID 53 (N): H 7.535 7.535 8.165 -0.630 RESID 54 (R): N 118.579 118.579 114.532 4.047 RESID 54 (R): HA 3.975 3.975 4.044 -0.069 RESID 54 (R): C 176.170 176.170 175.288 0.882 RESID 54 (R): CA 56.615 56.615 56.593 0.023 RESID 54 (R): CB 27.180 27.180 26.782 0.398 RESID 54 (R): H 7.696 7.696 7.759 -0.063 RESID 55 (L): N 116.705 116.705 117.912 -1.207 RESID 55 (L): HA 4.097 4.097 4.291 -0.194 RESID 55 (L): C 176.242 176.242 176.841 -0.599 RESID 55 (L): CA 55.099 55.099 53.980 1.119 RESID 55 (L): CB 42.694 42.694 42.648 0.046 RESID 55 (L): H 7.927 7.927 7.540 0.387 RESID 56 (N): N 120.616 120.616 118.764 1.852 RESID 56 (N): HA 4.708 4.708 4.905 -0.197 RESID 56 (N): C 176.058 176.058 176.171 -0.113 RESID 56 (N): CA 51.440 51.440 52.376 -0.936 RESID 56 (N): CB 38.554 38.554 39.109 -0.555 RESID 56 (N): H 8.530 8.530 8.645 -0.115 RESID 57 (M): N 121.659 121.659 123.372 -1.713 RESID 57 (M): HA 4.341 4.341 4.047 0.294 RESID 57 (M): C 176.694 176.694 177.695 -1.001 RESID 57 (M): CA 55.717 55.717 58.996 -3.279 RESID 57 (M): CB 30.266 30.266 32.699 -2.433 RESID 57 (M): H 8.628 8.628 8.450 0.178 RESID 58 (A): N 120.515 120.515 120.435 0.080 RESID 58 (A): HA 4.267 4.267 4.079 0.188 RESID 58 (A): C 177.625 177.625 177.915 -0.290 RESID 58 (A): CA 52.643 52.643 53.553 -0.909 RESID 58 (A): CB 18.667 18.667 18.564 0.103 RESID 58 (A): H 7.988 7.988 8.234 -0.246 RESID 59 (D): N 121.926 121.926 116.081 5.845 RESID 59 (D): CA 50.871 50.871 51.278 -0.407 RESID 59 (D): CB 42.450 42.450 40.770 1.680 RESID 59 (D): H 8.024 8.024 7.774 0.250 RESID 60 (P): HA 4.186 4.186 4.331 -0.145 RESID 60 (P): C 179.232 179.232 177.827 1.405 RESID 60 (P): CA 65.347 65.347 64.063 1.284 RESID 60 (P): CB 32.399 32.399 32.297 0.101 RESID 61 (R): N 117.390 117.390 118.782 -1.392 RESID 61 (R): HA 4.107 4.107 4.073 0.034 RESID 61 (R): C 179.817 179.817 178.296 1.521 RESID 61 (R): CA 59.098 59.098 58.753 0.345 RESID 61 (R): CB 29.670 29.670 28.734 0.936 RESID 61 (R): H 8.597 8.597 8.520 0.077 RESID 62 (A): N 124.172 124.172 120.406 3.766 RESID 62 (A): HA 4.201 4.201 4.210 -0.009 RESID 62 (A): C 179.726 179.726 179.643 0.083 RESID 62 (A): CA 55.011 55.011 54.617 0.394 RESID 62 (A): CB 19.251 19.251 18.567 0.684 RESID 62 (A): H 7.597 7.597 7.654 -0.057 RESID 63 (R): N 116.483 116.483 118.255 -1.772 RESID 63 (R): HA 3.985 3.985 4.175 -0.190 RESID 63 (R): C 179.234 179.234 178.916 0.318 RESID 63 (R): CA 60.029 60.029 58.900 1.129 RESID 63 (R): CB 29.806 29.806 30.078 -0.272 RESID 63 (R): H 7.640 7.640 7.512 0.128 RESID 64 (Q): N 119.143 119.143 117.693 1.450 RESID 64 (Q): HA 4.095 4.095 4.119 -0.024 RESID 64 (Q): C 178.261 178.261 176.975 1.286 RESID 64 (Q): CA 59.183 59.183 58.383 0.799 RESID 64 (Q): CB 28.266 28.266 29.053 -0.787 RESID 64 (Q): H 8.114 8.114 8.194 -0.080 RESID 65 (Y): N 121.413 121.413 118.616 2.797 RESID 65 (Y): HA 4.321 4.321 4.444 -0.123 RESID 65 (Y): C 180.478 180.478 176.710 3.768 RESID 65 (Y): CA 61.407 61.407 60.115 1.292 RESID 65 (Y): CB 37.831 37.831 39.348 -1.517 RESID 65 (Y): H 7.929 7.929 7.513 0.416 RESID 66 (L): N 119.499 119.499 121.038 -1.539 RESID 66 (L): HA 3.870 3.870 3.804 0.066 RESID 66 (L): C 180.847 180.847 178.060 2.787 RESID 66 (L): CA 57.959 57.959 57.369 0.590 RESID 66 (L): CB 41.522 41.522 41.730 -0.208 RESID 66 (L): H 8.328 8.328 7.589 0.739 RESID 67 (M): N 122.316 122.316 116.527 5.789 RESID 67 (M): HA 4.100 4.100 4.074 0.026 RESID 67 (M): C 178.402 178.402 177.637 0.765 RESID 67 (M): CA 59.693 59.693 58.472 1.221 RESID 67 (M): CB 32.202 32.202 32.055 0.147 RESID 67 (M): H 8.480 8.480 7.544 0.936 RESID 68 (K): N 120.460 120.460 116.753 3.707 RESID 68 (K): HA 4.160 4.160 4.122 0.038 RESID 68 (K): C 179.963 179.963 179.005 0.958 RESID 68 (K): CA 58.857 58.857 58.188 0.669 RESID 68 (K): CB 31.276 31.276 31.643 -0.367 RESID 68 (K): H 8.024 8.024 7.564 0.460 RESID 69 (Q): N 117.834 117.834 118.172 -0.338 RESID 69 (Q): HA 3.858 3.858 4.118 -0.260 RESID 69 (Q): C 178.013 178.013 177.058 0.955 RESID 69 (Q): CA 58.097 58.097 57.414 0.683 RESID 69 (Q): CB 27.601 27.601 28.458 -0.857 RESID 69 (Q): H 8.281 8.281 7.763 0.518 RESID 70 (T): N 119.066 119.066 114.502 4.564 RESID 70 (T): HA 2.666 2.666 3.923 -1.257 RESID 70 (T): C 175.189 175.189 175.767 -0.578 RESID 70 (T): CA 66.732 66.732 65.413 1.319 RESID 70 (T): CB 68.451 68.451 68.732 -0.281 RESID 70 (T): H 8.245 8.245 7.333 0.912 RESID 71 (E): N 121.112 121.112 121.995 -0.883 RESID 71 (E): HA 3.873 3.873 4.107 -0.234 RESID 71 (E): C 177.903 177.903 178.226 -0.323 RESID 71 (E): CA 60.325 60.325 59.564 0.761 RESID 71 (E): CB 30.065 30.065 29.822 0.243 RESID 71 (E): H 7.872 7.872 7.863 0.009 RESID 72 (K): N 118.112 118.112 117.856 0.256 RESID 72 (K): HA 3.853 3.853 4.049 -0.196 RESID 72 (K): C 178.447 178.447 179.250 -0.803 RESID 72 (K): CA 59.199 59.199 58.256 0.943 RESID 72 (K): CB 32.705 32.705 31.872 0.833 RESID 72 (K): H 7.932 7.932 7.633 0.299 RESID 73 (Y): N 119.703 119.703 119.860 -0.157 RESID 73 (Y): HA 3.704 3.704 4.010 -0.306 RESID 73 (Y): C 176.953 176.953 176.615 0.338 RESID 73 (Y): CA 61.540 61.540 61.159 0.381 RESID 73 (Y): CB 38.266 38.266 38.409 -0.143 RESID 73 (Y): H 7.800 7.800 7.233 0.567 RESID 74 (F): N 111.749 111.749 114.517 -2.768 RESID 74 (F): HA 3.886 3.886 4.331 -0.445 RESID 74 (F): C 176.300 176.300 176.913 -0.613 RESID 74 (F): CA 61.784 61.784 59.895 1.889 RESID 74 (F): CB 39.690 39.690 39.360 0.330 RESID 74 (F): H 7.139 7.139 7.383 -0.244 RESID 75 (F): N 114.845 114.845 116.577 -1.732 RESID 75 (F): HA 5.009 5.009 4.756 0.253 RESID 75 (F): C 176.448 176.448 176.652 -0.204 RESID 75 (F): CA 56.575 56.575 56.330 0.245 RESID 75 (F): CB 40.353 40.353 37.346 3.007 RESID 75 (F): H 8.275 8.275 7.322 0.953 RESID 76 (G): N 109.977 109.977 109.963 0.014 RESID 76 (G): C 173.602 173.602 174.934 -1.332 RESID 76 (G): CA 45.375 45.375 44.773 0.602 RESID 76 (G): H 7.836 7.836 7.688 0.148 RESID 77 (E): N 120.068 120.068 120.345 -0.277 RESID 77 (E): HA 4.259 4.259 4.056 0.203 RESID 77 (E): C 176.925 176.925 177.046 -0.121 RESID 77 (E): CA 56.647 56.647 58.069 -1.422 RESID 77 (E): CB 30.694 30.694 29.566 1.128 RESID 77 (E): H 8.445 8.445 8.458 -0.013 RESID 78 (G): N 110.135 110.135 106.080 4.055 RESID 78 (G): C 174.241 174.241 173.159 1.082 RESID 78 (G): CA 45.368 45.368 45.183 0.185 RESID 78 (G): H 8.457 8.457 7.709 0.748 RESID 79 (A): N 123.773 123.773 123.610 0.163 RESID 79 (A): HA 4.208 4.208 4.026 0.182 RESID 79 (A): C 177.657 177.657 177.013 0.644 RESID 79 (A): CA 52.782 52.782 52.610 0.172 RESID 79 (A): CB 19.145 19.145 18.278 0.867 RESID 79 (A): H 8.195 8.195 8.337 -0.142 RESID 80 (D): N 118.833 118.833 118.532 0.301 RESID 80 (D): HA 4.473 4.473 4.704 -0.231 RESID 80 (D): C 176.374 176.374 176.133 0.241 RESID 80 (D): CA 54.383 54.383 53.983 0.399 RESID 80 (D): CB 40.940 40.940 40.372 0.568 RESID 80 (D): H 8.347 8.347 8.416 -0.069 RESID 81 (Q): N 120.376 120.376 121.105 -0.729 RESID 81 (Q): HA 4.225 4.225 4.521 -0.296 RESID 81 (Q): C 176.029 176.029 174.958 1.071 RESID 81 (Q): CA 55.969 55.969 55.052 0.917 RESID 81 (Q): CB 29.242 29.242 28.877 0.365 RESID 81 (Q): H 8.188 8.188 7.877 0.311 RESID 82 (A): N 124.734 124.734 122.563 2.171 RESID 82 (A): HA 4.271 4.271 4.609 -0.338 RESID 82 (A): C 178.011 178.011 176.628 1.383 RESID 82 (A): CA 52.680 52.680 51.742 0.938 RESID 82 (A): CB 19.023 19.023 19.478 -0.455 RESID 82 (A): H 8.307 8.307 7.809 0.498 RESID 83 (S): N 114.999 114.999 115.886 -0.887 RESID 83 (S): HA 4.368 4.368 4.544 -0.176 RESID 83 (S): C 175.141 175.141 174.157 0.984 RESID 83 (S): CA 58.843 58.843 57.963 0.880 RESID 83 (S): CB 63.849 63.849 63.814 0.035 RESID 83 (S): H 8.269 8.269 7.986 0.283 RESID 84 (G): N 110.722 110.722 112.710 -1.988 RESID 84 (G): C 173.457 173.457 172.432 1.025 RESID 84 (G): CA 45.168 45.168 45.250 -0.082 RESID 84 (G): H 8.324 8.324 8.197 0.127 RESID 85 (Y): N 121.054 121.054 119.330 1.724 RESID 85 (Y): HA 4.395 4.395 4.656 -0.261 RESID 85 (Y): C 174.866 174.866 175.209 -0.343 RESID 85 (Y): CA 58.433 58.433 57.715 0.718 RESID 85 (Y): CB 38.856 38.856 40.044 -1.188 RESID 85 (Y): H 7.982 7.982 8.108 -0.126 RESID 86 (V): N 127.973 127.973 120.073 7.900 RESID 86 (V): CA 58.815 58.815 61.729 -2.914 RESID 86 (V): CB 33.360 33.360 30.312 3.048 RESID 86 (V): H 7.734 7.734 8.609 -0.875 RESID 88 (P): HA 4.320 4.320 4.472 -0.152 RESID 88 (P): C 176.654 176.654 175.669 0.985 RESID 88 (P): CA 62.735 62.735 62.582 0.153 RESID 88 (P): CB 32.007 32.007 32.567 -0.560 RESID 89 (A): N 124.497 124.497 121.358 3.139 RESID 89 (A): HA 4.213 4.213 4.585 -0.372 RESID 89 (A): C 177.739 177.739 177.354 0.385 RESID 89 (A): CA 52.564 52.564 51.467 1.097 RESID 89 (A): CB 19.103 19.103 20.426 -1.323 RESID 89 (A): H 8.332 8.332 8.149 0.183 RESID 90 (Q): N 119.712 119.712 121.688 -1.976 RESID 90 (Q): HA 4.301 4.301 4.367 -0.065 RESID 90 (Q): C 175.302 175.302 176.446 -1.144 RESID 90 (Q): CA 55.717 55.717 55.971 -0.254 RESID 90 (Q): CB 29.764 29.764 28.251 1.513 RESID 90 (Q): H 8.338 8.338 8.596 -0.258 N HA C CA CB H RESID 3 (R): 6.230 -0.359 0.700 0.513 -2.375 0.429 RESID 4 (M): 6.629 0.105 1.224 -1.391 -1.121 -0.006 RESID 5 (I): -0.078 0.035 0.536 -0.677 0.936 0.250 RESID 6 (H): 1.461 -0.766 -1.944 2.121 0.112 0.332 RESID 7 (C): 9.457 0.044 1.685 2.575 3.991 -0.735 RESID 8 (A): 4.636 0.238 0.752 0.618 1.160 1.804 RESID 9 (K): 6.309 ----- ----- -1.428 1.479 1.363 RESID 10 (L): ----- -0.411 1.284 1.009 -1.504 ----- RESID 11 (G): 0.052 ----- -0.507 1.815 ----- -0.327 RESID 12 (K): -6.600 -0.069 -0.325 -0.812 0.582 -0.788 RESID 13 (E): 1.378 0.244 0.799 0.429 -0.788 -0.178 RESID 14 (A): -0.517 -0.176 -0.420 0.986 1.480 0.685 RESID 15 (E): 1.825 -0.028 1.364 2.020 -0.965 0.059 RESID 16 (G): 4.630 ----- -1.395 0.617 ----- 0.908 RESID 17 (L): -1.054 -0.111 -0.085 -0.964 1.103 1.490 RESID 18 (D): 1.393 0.141 1.389 1.069 2.160 0.560 RESID 19 (F): -3.436 ----- ----- 0.330 -2.606 -0.413 RESID 21 (P): ----- -0.304 -1.331 0.002 -1.393 ----- RESID 22 (L): 0.570 ----- ----- -1.554 1.050 -0.617 RESID 24 (G): -6.945 ----- 1.175 -0.175 ----- 0.584 RESID 25 (E): 3.368 -0.480 1.772 1.111 -0.575 -0.078 RESID 26 (L): -0.260 -0.199 0.432 1.161 -0.803 1.090 RESID 27 (G): -3.987 ----- 0.043 0.491 ----- -1.853 RESID 28 (K): 3.187 -0.515 -0.382 0.946 0.108 -0.263 RESID 29 (R): 2.741 -0.353 ----- 2.639 0.876 0.654 RESID 30 (L): -1.952 -0.805 -1.598 0.454 -1.589 0.394 RESID 31 (Y): 0.138 -0.212 2.180 0.514 1.290 -0.492 RESID 32 (E): 1.249 0.147 2.287 2.512 1.683 0.272 RESID 33 (S): -5.221 0.493 -2.758 0.840 1.337 -0.269 RESID 34 (V): 2.870 ----- ----- 0.432 1.217 0.232 RESID 35 (S): ----- -0.854 -0.217 2.677 0.263 ----- RESID 36 (K): -2.705 0.094 1.759 1.562 0.265 0.299 RESID 37 (Q): -0.494 -0.247 -0.181 0.647 0.398 0.649 RESID 38 (A): -0.453 0.299 2.634 1.115 1.670 -0.004 RESID 39 (W): 1.117 1.138 -0.630 0.577 1.264 0.929 RESID 40 (Q): 1.038 -0.146 1.624 0.270 -0.191 0.901 RESID 41 (D): -0.833 -0.003 1.508 0.232 -0.350 0.526 RESID 42 (W): 3.552 -0.245 -1.824 -2.317 1.323 0.398 RESID 43 (L): 0.046 -1.032 0.766 0.162 -0.451 0.653 RESID 44 (K): -2.320 -0.114 0.434 0.741 0.283 -0.301 RESID 45 (Q): 2.373 -0.157 -0.550 -0.716 -0.513 -0.613 RESID 46 (Q): 0.841 -0.779 -1.239 -0.624 -0.189 -0.323 RESID 47 (T): -0.180 -0.412 -0.568 0.370 0.418 0.149 RESID 48 (M): -0.564 -0.070 -0.621 -0.484 -0.465 -0.391 RESID 49 (L): 0.579 -0.165 1.296 1.151 1.046 0.004 RESID 50 (I): -0.324 0.005 0.395 -0.168 1.087 -0.076 RESID 51 (N): 1.056 0.009 2.035 -0.439 -0.498 -0.137 RESID 52 (E): 0.185 -0.092 -0.737 0.062 -0.387 1.312 RESID 53 (N): -3.126 0.184 -2.551 -0.748 0.245 -0.630 RESID 54 (R): 4.047 -0.069 0.882 0.023 0.398 -0.063 RESID 55 (L): -1.207 -0.194 -0.599 1.119 0.046 0.387 RESID 56 (N): 1.852 -0.197 -0.113 -0.936 -0.555 -0.115 RESID 57 (M): -1.713 0.294 -1.001 -3.279 -2.433 0.178 RESID 58 (A): 0.080 0.188 -0.290 -0.909 0.103 -0.246 RESID 59 (D): 5.845 ----- ----- -0.407 1.680 0.250 RESID 60 (P): ----- -0.145 1.405 1.284 0.101 ----- RESID 61 (R): -1.392 0.034 1.521 0.345 0.936 0.077 RESID 62 (A): 3.766 -0.009 0.083 0.394 0.684 -0.057 RESID 63 (R): -1.772 -0.190 0.318 1.129 -0.272 0.128 RESID 64 (Q): 1.450 -0.024 1.286 0.799 -0.787 -0.080 RESID 65 (Y): 2.797 -0.123 3.768 1.292 -1.517 0.416 RESID 66 (L): -1.539 0.066 2.787 0.590 -0.208 0.739 RESID 67 (M): 5.789 0.026 0.765 1.221 0.147 0.936 RESID 68 (K): 3.707 0.038 0.958 0.669 -0.367 0.460 RESID 69 (Q): -0.338 -0.260 0.955 0.683 -0.857 0.518 RESID 70 (T): 4.564 -1.257 -0.578 1.319 -0.281 0.912 RESID 71 (E): -0.883 -0.234 -0.323 0.761 0.243 0.009 RESID 72 (K): 0.256 -0.196 -0.803 0.943 0.833 0.299 RESID 73 (Y): -0.157 -0.306 0.338 0.381 -0.143 0.567 RESID 74 (F): -2.768 -0.445 -0.613 1.889 0.330 -0.244 RESID 75 (F): -1.732 0.253 -0.204 0.245 3.007 0.953 RESID 76 (G): 0.014 ----- -1.332 0.602 ----- 0.148 RESID 77 (E): -0.277 0.203 -0.121 -1.422 1.128 -0.013 RESID 78 (G): 4.055 ----- 1.082 0.185 ----- 0.748 RESID 79 (A): 0.163 0.182 0.644 0.172 0.867 -0.142 RESID 80 (D): 0.301 -0.231 0.241 0.399 0.568 -0.069 RESID 81 (Q): -0.729 -0.296 1.071 0.917 0.365 0.311 RESID 82 (A): 2.171 -0.338 1.383 0.938 -0.455 0.498 RESID 83 (S): -0.887 -0.176 0.984 0.880 0.035 0.283 RESID 84 (G): -1.988 ----- 1.025 -0.082 ----- 0.127 RESID 85 (Y): 1.724 -0.261 -0.343 0.718 -1.188 -0.126 RESID 86 (V): 7.900 ----- ----- -2.914 3.048 -0.875 RESID 88 (P): ----- -0.152 0.985 0.153 -0.560 ----- RESID 89 (A): 3.139 -0.372 0.385 1.097 -1.323 0.183 RESID 90 (Q): -1.976 -0.065 -1.144 -0.254 1.513 -0.258 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 81 Average Difference: -0.745 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 84 Average Difference: 0.141 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 79 Average Difference: -0.322 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 86 Average Difference: -0.380 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 79 Average Difference: -0.201 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 81 Average Difference: -0.183 +/- 0.583 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 125.071 0.510 RESID 2 (A): HA 4.204 4.204 4.495 -0.291 RESID 2 (A): C 176.764 176.764 176.059 0.705 RESID 2 (A): CA 52.280 52.280 52.260 0.020 RESID 2 (A): CB 19.494 19.494 20.465 -0.971 RESID 2 (A): H 8.203 8.203 8.759 -0.556 RESID 3 (R): N 123.058 123.058 116.968 6.090 RESID 3 (R): HA 4.247 4.247 4.480 -0.233 RESID 3 (R): C 174.914 174.914 174.281 0.633 RESID 3 (R): CA 55.678 55.678 55.453 0.225 RESID 3 (R): CB 31.276 31.276 33.301 -2.025 RESID 3 (R): H 8.649 8.649 8.069 0.580 RESID 4 (M): N 125.010 125.010 118.736 6.274 RESID 4 (M): HA 4.966 4.966 4.829 0.137 RESID 4 (M): C 176.144 176.144 175.071 1.073 RESID 4 (M): CA 53.311 53.311 54.840 -1.529 RESID 4 (M): CB 32.120 32.120 33.774 -1.654 RESID 4 (M): H 8.427 8.427 8.398 0.029 RESID 5 (I): N 117.850 117.850 116.721 1.129 RESID 5 (I): HA 4.623 4.623 4.655 -0.032 RESID 5 (I): C 174.207 174.207 173.568 0.639 RESID 5 (I): CA 58.353 58.353 59.075 -0.722 RESID 5 (I): CB 42.910 42.910 41.654 1.256 RESID 5 (I): H 8.860 8.860 8.621 0.239 RESID 6 (H): N 120.378 120.378 118.275 2.103 RESID 6 (H): HA 4.301 4.301 5.012 -0.711 RESID 6 (H): C 173.087 173.087 174.980 -1.893 RESID 6 (H): CA 56.131 56.131 53.753 2.378 RESID 6 (H): CB 28.508 28.508 27.962 0.546 RESID 6 (H): H 8.506 8.506 8.145 0.361 RESID 7 (C): N 131.021 131.021 125.034 5.987 RESID 7 (C): HA 4.154 4.154 4.036 0.118 RESID 7 (C): C 177.621 177.621 175.958 1.663 RESID 7 (C): CA 61.346 61.346 60.425 0.921 RESID 7 (C): CB 31.004 31.004 28.687 2.317 RESID 7 (C): H 7.873 7.873 8.259 -0.386 RESID 8 (A): N 133.325 133.325 131.797 1.528 RESID 8 (A): HA 4.229 4.229 4.145 0.084 RESID 8 (A): C 178.608 178.608 177.635 0.973 RESID 8 (A): CA 54.478 54.478 54.435 0.042 RESID 8 (A): CB 19.264 19.264 18.447 0.817 RESID 8 (A): H 9.543 9.543 8.510 1.033 RESID 9 (K): N 122.128 122.128 117.348 4.780 RESID 9 (K): CA 56.353 56.353 57.287 -0.934 RESID 9 (K): CB 33.619 33.619 32.956 0.663 RESID 9 (K): H 9.739 9.739 7.933 1.806 RESID 10 (L): HA 4.194 4.194 4.178 0.016 RESID 10 (L): C 178.870 178.870 178.339 0.531 RESID 10 (L): CA 55.934 55.934 56.360 -0.426 RESID 10 (L): CB 42.693 42.693 42.728 -0.035 RESID 11 (G): N 107.385 107.385 103.377 4.008 RESID 11 (G): C 173.268 173.268 173.786 -0.518 RESID 11 (G): CA 46.756 46.756 44.852 1.904 RESID 11 (G): H 8.258 8.258 8.060 0.198 RESID 12 (K): N 112.456 112.456 117.851 -5.395 RESID 12 (K): HA 4.547 4.547 4.723 -0.176 RESID 12 (K): C 173.822 173.822 174.231 -0.409 RESID 12 (K): CA 53.523 53.523 53.766 -0.243 RESID 12 (K): CB 35.156 35.156 33.759 1.397 RESID 12 (K): H 6.772 6.772 7.720 -0.948 RESID 13 (E): N 121.058 121.058 120.093 0.965 RESID 13 (E): HA 4.874 4.874 4.556 0.318 RESID 13 (E): C 176.290 176.290 176.073 0.217 RESID 13 (E): CA 56.291 56.291 56.557 -0.266 RESID 13 (E): CB 29.827 29.827 29.849 -0.022 RESID 13 (E): H 8.402 8.402 8.483 -0.081 RESID 14 (A): N 127.978 127.978 128.804 -0.826 RESID 14 (A): HA 4.514 4.514 4.656 -0.142 RESID 14 (A): C 175.156 175.156 175.557 -0.401 RESID 14 (A): CA 51.437 51.437 50.539 0.898 RESID 14 (A): CB 23.586 23.586 22.323 1.262 RESID 14 (A): H 9.330 9.330 9.079 0.251 RESID 15 (E): N 120.272 120.272 120.119 0.153 RESID 15 (E): HA 4.573 4.573 4.359 0.214 RESID 15 (E): C 178.292 178.292 177.416 0.876 RESID 15 (E): CA 57.645 57.645 56.533 1.112 RESID 15 (E): CB 30.016 30.016 30.726 -0.710 RESID 15 (E): H 8.560 8.560 8.518 0.042 RESID 16 (G): N 113.246 113.246 110.332 2.914 RESID 16 (G): C 172.877 172.877 174.206 -1.329 RESID 16 (G): CA 44.636 44.636 43.901 0.735 RESID 16 (G): H 9.236 9.236 8.302 0.934 RESID 17 (L): N 120.058 120.058 123.511 -3.453 RESID 17 (L): HA 3.960 3.960 3.929 0.031 RESID 17 (L): C 177.457 177.457 177.567 -0.110 RESID 17 (L): CA 55.375 55.375 57.493 -2.118 RESID 17 (L): CB 43.355 43.355 41.810 1.544 RESID 17 (L): H 9.482 9.482 8.123 1.359 RESID 18 (D): N 118.600 118.600 116.991 1.609 RESID 18 (D): HA 4.531 4.531 4.094 0.437 RESID 18 (D): C 175.929 175.929 173.660 2.269 RESID 18 (D): CA 56.544 56.544 55.130 1.414 RESID 18 (D): CB 41.655 41.655 39.987 1.668 RESID 18 (D): H 8.848 8.848 8.117 0.731 RESID 19 (F): N 113.195 113.195 115.993 -2.798 RESID 19 (F): CA 55.070 55.070 54.816 0.253 RESID 19 (F): CB 38.588 38.588 41.761 -3.172 RESID 19 (F): H 7.108 7.108 7.281 -0.173 RESID 21 (P): HA 4.357 4.357 4.352 0.005 RESID 21 (P): C 174.627 174.627 175.781 -1.154 RESID 21 (P): CA 63.914 63.914 64.431 -0.517 RESID 21 (P): CB 31.431 31.431 32.814 -1.383 RESID 22 (L): N 117.643 117.643 117.053 0.590 RESID 22 (L): CA 51.462 51.462 51.991 -0.529 RESID 22 (L): CB 46.011 46.011 43.200 2.811 RESID 22 (L): H 6.788 6.788 7.821 -1.033 RESID 24 (G): N 105.443 105.443 107.458 -2.015 RESID 24 (G): C 175.297 175.297 175.419 -0.122 RESID 24 (G): CA 45.381 45.381 43.245 2.136 RESID 24 (G): H 8.367 8.367 7.712 0.655 RESID 25 (E): N 122.031 122.031 119.854 2.177 RESID 25 (E): HA 3.887 3.887 4.060 -0.173 RESID 25 (E): C 179.015 179.015 178.510 0.505 RESID 25 (E): CA 59.283 59.283 59.637 -0.354 RESID 25 (E): CB 29.176 29.176 29.440 -0.264 RESID 25 (E): H 8.737 8.737 8.783 -0.046 RESID 26 (L): N 120.531 120.531 120.407 0.124 RESID 26 (L): HA 4.104 4.104 4.145 -0.041 RESID 26 (L): C 178.836 178.836 178.131 0.705 RESID 26 (L): CA 57.981 57.981 57.144 0.837 RESID 26 (L): CB 40.939 40.939 41.240 -0.301 RESID 26 (L): H 8.852 8.852 8.360 0.492 RESID 27 (G): N 102.599 102.599 104.990 -2.391 RESID 27 (G): C 175.874 175.874 175.658 0.216 RESID 27 (G): CA 48.024 48.024 46.772 1.252 RESID 27 (G): H 6.894 6.894 7.683 -0.789 RESID 28 (K): N 122.738 122.738 120.303 2.435 RESID 28 (K): HA 3.914 3.914 4.280 -0.366 RESID 28 (K): C 177.965 177.965 178.047 -0.082 RESID 28 (K): CA 59.844 59.844 59.015 0.829 RESID 28 (K): CB 32.169 32.169 32.349 -0.180 RESID 28 (K): H 7.449 7.449 7.805 -0.356 RESID 29 (R): N 119.988 119.988 114.969 5.019 RESID 29 (R): HA 3.998 3.998 4.357 -0.359 RESID 29 (R): CA 59.876 59.876 56.950 2.926 RESID 29 (R): CB 30.829 30.829 30.500 0.329 RESID 29 (R): H 8.194 8.194 7.353 0.841 RESID 30 (L): N 119.547 119.547 120.246 -0.699 RESID 30 (L): HA 3.849 3.849 4.145 -0.296 RESID 30 (L): C 177.351 177.351 178.594 -1.243 RESID 30 (L): CA 58.068 58.068 57.309 0.759 RESID 30 (L): CB 41.547 41.547 42.684 -1.137 RESID 30 (L): H 8.333 8.333 7.531 0.802 RESID 31 (Y): N 118.033 118.033 117.263 0.770 RESID 31 (Y): HA 3.895 3.895 4.016 -0.121 RESID 31 (Y): C 178.434 178.434 176.401 2.033 RESID 31 (Y): CA 61.391 61.391 59.806 1.585 RESID 31 (Y): CB 39.083 39.083 37.596 1.487 RESID 31 (Y): H 8.106 8.106 7.779 0.327 RESID 32 (E): N 117.126 117.126 115.308 1.818 RESID 32 (E): HA 3.926 3.926 3.818 0.108 RESID 32 (E): C 178.370 178.370 176.041 2.329 RESID 32 (E): CA 58.603 58.603 56.315 2.288 RESID 32 (E): CB 30.580 30.580 29.088 1.492 RESID 32 (E): H 8.260 8.260 7.915 0.345 RESID 33 (S): N 108.887 108.887 112.123 -3.236 RESID 33 (S): HA 4.910 4.910 4.425 0.485 RESID 33 (S): C 171.776 171.776 173.874 -2.098 RESID 33 (S): CA 60.399 60.399 58.865 1.534 RESID 33 (S): CB 67.057 67.057 65.739 1.318 RESID 33 (S): H 7.553 7.553 7.750 -0.197 RESID 34 (V): N 120.097 120.097 121.586 -1.489 RESID 34 (V): CA 61.287 61.287 61.358 -0.071 RESID 34 (V): CB 34.048 34.048 32.958 1.090 RESID 34 (V): H 8.396 8.396 7.831 0.565 RESID 35 (S): HA 4.107 4.107 5.094 -0.987 RESID 35 (S): C 174.321 174.321 174.808 -0.487 RESID 35 (S): CA 58.771 58.771 57.139 1.631 RESID 35 (S): CB 66.899 66.899 65.744 1.155 RESID 36 (K): N 119.115 119.115 121.544 -2.429 RESID 36 (K): HA 4.016 4.016 4.090 -0.074 RESID 36 (K): C 179.407 179.407 177.576 1.831 RESID 36 (K): CA 60.728 60.728 59.100 1.628 RESID 36 (K): CB 32.746 32.746 32.496 0.250 RESID 36 (K): H 8.562 8.562 8.549 0.013 RESID 37 (Q): N 118.142 118.142 117.826 0.316 RESID 37 (Q): HA 3.970 3.970 4.394 -0.424 RESID 37 (Q): C 177.580 177.580 177.862 -0.282 RESID 37 (Q): CA 59.134 59.134 57.982 1.152 RESID 37 (Q): CB 28.534 28.534 28.831 -0.297 RESID 37 (Q): H 8.958 8.958 8.052 0.906 RESID 38 (A): N 121.173 121.173 123.428 -2.255 RESID 38 (A): HA 4.409 4.409 4.300 0.109 RESID 38 (A): C 181.081 181.081 178.962 2.119 RESID 38 (A): CA 55.065 55.065 54.315 0.750 RESID 38 (A): CB 19.574 19.574 18.259 1.315 RESID 38 (A): H 8.233 8.233 8.219 0.014 RESID 39 (W): N 121.046 121.046 120.042 1.004 RESID 39 (W): HA 4.898 4.898 4.318 0.580 RESID 39 (W): C 176.886 176.886 177.482 -0.596 RESID 39 (W): CA 60.403 60.403 60.039 0.364 RESID 39 (W): CB 30.640 30.640 29.584 1.056 RESID 39 (W): H 8.891 8.891 7.940 0.951 RESID 40 (Q): N 117.010 117.010 115.086 1.924 RESID 40 (Q): HA 3.715 3.715 3.918 -0.203 RESID 40 (Q): C 179.512 179.512 177.967 1.545 RESID 40 (Q): CA 59.159 59.159 58.114 1.045 RESID 40 (Q): CB 27.821 27.821 28.223 -0.402 RESID 40 (Q): H 8.541 8.541 7.616 0.925 RESID 41 (D): N 120.036 120.036 121.573 -1.537 RESID 41 (D): HA 4.396 4.396 4.377 0.019 RESID 41 (D): C 179.637 179.637 177.964 1.673 RESID 41 (D): CA 57.571 57.571 56.810 0.760 RESID 41 (D): CB 40.205 40.205 40.834 -0.629 RESID 41 (D): H 8.119 8.119 7.759 0.360 RESID 42 (W): N 123.295 123.295 119.051 4.244 RESID 42 (W): HA 3.992 3.992 4.439 -0.447 RESID 42 (W): C 176.559 176.559 178.322 -1.763 RESID 42 (W): CA 58.825 58.825 60.929 -2.104 RESID 42 (W): CB 30.101 30.101 29.855 0.246 RESID 42 (W): H 8.015 8.015 8.377 -0.362 RESID 43 (L): N 118.444 118.444 119.106 -0.662 RESID 43 (L): HA 3.073 3.073 3.851 -0.778 RESID 43 (L): C 180.127 180.127 178.650 1.477 RESID 43 (L): CA 57.710 57.710 57.487 0.223 RESID 43 (L): CB 40.675 40.675 41.281 -0.605 RESID 43 (L): H 8.027 8.027 7.333 0.694 RESID 44 (K): N 117.577 117.577 120.000 -2.423 RESID 44 (K): HA 3.871 3.871 3.807 0.064 RESID 44 (K): C 179.010 179.010 178.714 0.296 RESID 44 (K): CA 59.496 59.496 59.585 -0.089 RESID 44 (K): CB 32.301 32.301 31.873 0.427 RESID 44 (K): H 7.065 7.065 7.434 -0.369 RESID 45 (Q): N 120.755 120.755 117.286 3.469 RESID 45 (Q): HA 3.834 3.834 3.952 -0.118 RESID 45 (Q): C 177.807 177.807 178.437 -0.630 RESID 45 (Q): CA 57.760 57.760 58.676 -0.916 RESID 45 (Q): CB 27.623 27.623 27.437 0.186 RESID 45 (Q): H 7.033 7.033 8.006 -0.973 RESID 46 (Q): N 120.768 120.768 120.026 0.742 RESID 46 (Q): HA 3.065 3.065 3.953 -0.888 RESID 46 (Q): C 177.167 177.167 178.589 -1.422 RESID 46 (Q): CA 59.136 59.136 59.680 -0.544 RESID 46 (Q): CB 28.416 28.416 28.537 -0.121 RESID 46 (Q): H 8.346 8.346 7.594 0.752 RESID 47 (T): N 114.925 114.925 115.805 -0.880 RESID 47 (T): HA 3.690 3.690 4.080 -0.390 RESID 47 (T): C 175.615 175.615 176.516 -0.901 RESID 47 (T): CA 66.804 66.804 66.650 0.154 RESID 47 (T): CB 68.895 68.895 68.793 0.102 RESID 47 (T): H 7.629 7.629 8.027 -0.398 RESID 48 (M): N 120.050 120.050 121.412 -1.362 RESID 48 (M): HA 4.117 4.117 3.980 0.137 RESID 48 (M): C 177.928 177.928 178.617 -0.689 RESID 48 (M): CA 59.041 59.041 59.739 -0.698 RESID 48 (M): CB 31.985 31.985 32.496 -0.511 RESID 48 (M): H 7.077 7.077 8.270 -1.193 RESID 49 (L): N 120.156 120.156 120.356 -0.200 RESID 49 (L): HA 3.991 3.991 4.325 -0.334 RESID 49 (L): C 180.284 180.284 179.334 0.950 RESID 49 (L): CA 58.157 58.157 59.100 -0.943 RESID 49 (L): CB 42.723 42.723 42.059 0.664 RESID 49 (L): H 7.982 7.982 8.566 -0.584 RESID 50 (I): N 119.987 119.987 119.720 0.267 RESID 50 (I): HA 3.487 3.487 3.514 -0.027 RESID 50 (I): C 178.074 178.074 177.897 0.177 RESID 50 (I): CA 65.734 65.734 65.653 0.081 RESID 50 (I): CB 38.622 38.622 37.557 1.065 RESID 50 (I): H 8.275 8.275 7.592 0.683 RESID 51 (N): N 117.331 117.331 116.628 0.703 RESID 51 (N): HA 4.493 4.493 4.461 0.032 RESID 51 (N): C 178.621 178.621 177.526 1.095 RESID 51 (N): CA 55.787 55.787 56.189 -0.402 RESID 51 (N): CB 38.273 38.273 38.788 -0.514 RESID 51 (N): H 7.902 7.902 8.427 -0.525 RESID 52 (E): N 120.128 120.128 119.885 0.243 RESID 52 (E): HA 4.006 4.006 4.202 -0.196 RESID 52 (E): C 177.628 177.628 178.284 -0.656 RESID 52 (E): CA 59.034 59.034 58.727 0.306 RESID 52 (E): CB 29.714 29.714 30.112 -0.398 RESID 52 (E): H 8.958 8.958 7.996 0.962 RESID 53 (N): N 112.872 112.872 115.159 -2.287 RESID 53 (N): HA 4.666 4.666 4.743 -0.077 RESID 53 (N): C 173.022 173.022 174.818 -1.796 RESID 53 (N): CA 53.416 53.416 53.503 -0.087 RESID 53 (N): CB 38.938 38.938 38.953 -0.015 RESID 53 (N): H 7.535 7.535 8.307 -0.772 RESID 54 (R): N 118.579 118.579 117.738 0.841 RESID 54 (R): HA 3.975 3.975 4.046 -0.071 RESID 54 (R): C 176.170 176.170 175.235 0.935 RESID 54 (R): CA 56.615 56.615 56.540 0.075 RESID 54 (R): CB 27.180 27.180 27.712 -0.532 RESID 54 (R): H 7.696 7.696 7.548 0.148 RESID 55 (L): N 116.705 116.705 118.797 -2.092 RESID 55 (L): HA 4.097 4.097 4.283 -0.186 RESID 55 (L): C 176.242 176.242 177.209 -0.967 RESID 55 (L): CA 55.099 55.099 54.406 0.693 RESID 55 (L): CB 42.694 42.694 42.953 -0.259 RESID 55 (L): H 7.927 7.927 7.732 0.195 RESID 56 (N): N 120.616 120.616 119.504 1.112 RESID 56 (N): HA 4.708 4.708 4.898 -0.190 RESID 56 (N): C 176.058 176.058 176.244 -0.186 RESID 56 (N): CA 51.440 51.440 52.116 -0.676 RESID 56 (N): CB 38.554 38.554 38.642 -0.089 RESID 56 (N): H 8.530 8.530 8.539 -0.009 RESID 57 (M): N 121.659 121.659 123.542 -1.883 RESID 57 (M): HA 4.341 4.341 4.070 0.271 RESID 57 (M): C 176.694 176.694 177.535 -0.841 RESID 57 (M): CA 55.717 55.717 58.696 -2.979 RESID 57 (M): CB 30.266 30.266 32.600 -2.334 RESID 57 (M): H 8.628 8.628 8.258 0.370 RESID 58 (A): N 120.515 120.515 120.311 0.204 RESID 58 (A): HA 4.267 4.267 4.114 0.153 RESID 58 (A): C 177.625 177.625 177.726 -0.101 RESID 58 (A): CA 52.643 52.643 53.462 -0.819 RESID 58 (A): CB 18.667 18.667 18.652 0.015 RESID 58 (A): H 7.988 7.988 8.027 -0.039 RESID 59 (D): N 121.926 121.926 116.628 5.298 RESID 59 (D): CA 50.871 50.871 51.591 -0.720 RESID 59 (D): CB 42.450 42.450 41.923 0.527 RESID 59 (D): H 8.024 8.024 7.724 0.300 RESID 60 (P): HA 4.186 4.186 4.358 -0.172 RESID 60 (P): C 179.232 179.232 177.829 1.403 RESID 60 (P): CA 65.347 65.347 64.284 1.063 RESID 60 (P): CB 32.399 32.399 32.298 0.101 RESID 61 (R): N 117.390 117.390 118.999 -1.609 RESID 61 (R): HA 4.107 4.107 4.155 -0.048 RESID 61 (R): C 179.817 179.817 178.137 1.680 RESID 61 (R): CA 59.098 59.098 58.903 0.195 RESID 61 (R): CB 29.670 29.670 28.909 0.761 RESID 61 (R): H 8.597 8.597 8.610 -0.013 RESID 62 (A): N 124.172 124.172 120.066 4.106 RESID 62 (A): HA 4.201 4.201 4.350 -0.149 RESID 62 (A): C 179.726 179.726 179.597 0.129 RESID 62 (A): CA 55.011 55.011 54.300 0.711 RESID 62 (A): CB 19.251 19.251 18.566 0.685 RESID 62 (A): H 7.597 7.597 7.614 -0.017 RESID 63 (R): N 116.483 116.483 117.898 -1.415 RESID 63 (R): HA 3.985 3.985 4.301 -0.316 RESID 63 (R): C 179.234 179.234 178.691 0.543 RESID 63 (R): CA 60.029 60.029 57.487 2.542 RESID 63 (R): CB 29.806 29.806 29.697 0.109 RESID 63 (R): H 7.640 7.640 7.862 -0.222 RESID 64 (Q): N 119.143 119.143 119.154 -0.011 RESID 64 (Q): HA 4.095 4.095 4.217 -0.122 RESID 64 (Q): C 178.261 178.261 177.112 1.149 RESID 64 (Q): CA 59.183 59.183 58.110 1.073 RESID 64 (Q): CB 28.266 28.266 28.931 -0.665 RESID 64 (Q): H 8.114 8.114 8.359 -0.245 RESID 65 (Y): N 121.413 121.413 119.383 2.030 RESID 65 (Y): HA 4.321 4.321 4.360 -0.039 RESID 65 (Y): C 180.478 180.478 177.429 3.049 RESID 65 (Y): CA 61.407 61.407 60.787 0.620 RESID 65 (Y): CB 37.831 37.831 38.968 -1.137 RESID 65 (Y): H 7.929 7.929 7.648 0.281 RESID 66 (L): N 119.499 119.499 120.260 -0.761 RESID 66 (L): HA 3.870 3.870 3.770 0.100 RESID 66 (L): C 180.847 180.847 178.405 2.442 RESID 66 (L): CA 57.959 57.959 57.818 0.141 RESID 66 (L): CB 41.522 41.522 41.702 -0.180 RESID 66 (L): H 8.328 8.328 7.666 0.662 RESID 67 (M): N 122.316 122.316 116.469 5.847 RESID 67 (M): HA 4.100 4.100 4.199 -0.099 RESID 67 (M): C 178.402 178.402 178.432 -0.030 RESID 67 (M): CA 59.693 59.693 58.687 1.006 RESID 67 (M): CB 32.202 32.202 32.441 -0.238 RESID 67 (M): H 8.480 8.480 7.684 0.796 RESID 68 (K): N 120.460 120.460 117.540 2.920 RESID 68 (K): HA 4.160 4.160 4.125 0.035 RESID 68 (K): C 179.963 179.963 179.081 0.882 RESID 68 (K): CA 58.857 58.857 58.822 0.035 RESID 68 (K): CB 31.276 31.276 31.786 -0.510 RESID 68 (K): H 8.024 8.024 7.881 0.143 RESID 69 (Q): N 117.834 117.834 118.239 -0.405 RESID 69 (Q): HA 3.858 3.858 4.290 -0.432 RESID 69 (Q): C 178.013 178.013 177.885 0.128 RESID 69 (Q): CA 58.097 58.097 57.493 0.604 RESID 69 (Q): CB 27.601 27.601 28.909 -1.308 RESID 69 (Q): H 8.281 8.281 7.570 0.711 RESID 70 (T): N 119.066 119.066 116.147 2.919 RESID 70 (T): HA 2.666 2.666 4.178 -1.512 RESID 70 (T): C 175.189 175.189 176.019 -0.830 RESID 70 (T): CA 66.732 66.732 66.381 0.351 RESID 70 (T): CB 68.451 68.451 68.829 -0.378 RESID 70 (T): H 8.245 8.245 7.832 0.413 RESID 71 (E): N 121.112 121.112 121.395 -0.283 RESID 71 (E): HA 3.873 3.873 4.139 -0.266 RESID 71 (E): C 177.903 177.903 178.332 -0.429 RESID 71 (E): CA 60.325 60.325 59.421 0.904 RESID 71 (E): CB 30.065 30.065 29.932 0.133 RESID 71 (E): H 7.872 7.872 7.996 -0.124 RESID 72 (K): N 118.112 118.112 118.022 0.090 RESID 72 (K): HA 3.853 3.853 4.100 -0.247 RESID 72 (K): C 178.447 178.447 179.310 -0.863 RESID 72 (K): CA 59.199 59.199 58.369 0.830 RESID 72 (K): CB 32.705 32.705 31.945 0.760 RESID 72 (K): H 7.932 7.932 7.768 0.164 RESID 73 (Y): N 119.703 119.703 120.441 -0.738 RESID 73 (Y): HA 3.704 3.704 4.194 -0.490 RESID 73 (Y): C 176.953 176.953 176.873 0.080 RESID 73 (Y): CA 61.540 61.540 60.894 0.646 RESID 73 (Y): CB 38.266 38.266 38.494 -0.228 RESID 73 (Y): H 7.800 7.800 7.426 0.374 RESID 74 (F): N 111.749 111.749 116.680 -4.931 RESID 74 (F): HA 3.886 3.886 4.318 -0.432 RESID 74 (F): C 176.300 176.300 175.707 0.593 RESID 74 (F): CA 61.784 61.784 59.866 1.918 RESID 74 (F): CB 39.690 39.690 41.014 -1.324 RESID 74 (F): H 7.139 7.139 7.494 -0.355 RESID 75 (F): N 114.845 114.845 115.938 -1.093 RESID 75 (F): HA 5.009 5.009 4.704 0.305 RESID 75 (F): C 176.448 176.448 176.529 -0.081 RESID 75 (F): CA 56.575 56.575 55.586 0.989 RESID 75 (F): CB 40.353 40.353 37.661 2.692 RESID 75 (F): H 8.275 8.275 7.179 1.096 RESID 76 (G): N 109.977 109.977 109.513 0.464 RESID 76 (G): C 173.602 173.602 174.932 -1.330 RESID 76 (G): CA 45.375 45.375 44.724 0.651 RESID 76 (G): H 7.836 7.836 7.534 0.302 RESID 77 (E): N 120.068 120.068 121.931 -1.863 RESID 77 (E): HA 4.259 4.259 4.027 0.232 RESID 77 (E): C 176.925 176.925 178.392 -1.467 RESID 77 (E): CA 56.647 56.647 58.438 -1.791 RESID 77 (E): CB 30.694 30.694 29.080 1.614 RESID 77 (E): H 8.445 8.445 8.587 -0.142 RESID 78 (G): N 110.135 110.135 108.155 1.980 RESID 78 (G): C 174.241 174.241 172.907 1.334 RESID 78 (G): CA 45.368 45.368 44.163 1.205 RESID 78 (G): H 8.457 8.457 8.398 0.059 RESID 79 (A): N 123.773 123.773 123.936 -0.163 RESID 79 (A): HA 4.208 4.208 4.585 -0.377 RESID 79 (A): C 177.657 177.657 176.188 1.469 RESID 79 (A): CA 52.782 52.782 51.398 1.384 RESID 79 (A): CB 19.145 19.145 20.787 -1.642 RESID 79 (A): H 8.195 8.195 7.356 0.839 RESID 80 (D): N 118.833 118.833 123.744 -4.911 RESID 80 (D): HA 4.473 4.473 4.776 -0.303 RESID 80 (D): C 176.374 176.374 175.742 0.632 RESID 80 (D): CA 54.383 54.383 54.121 0.262 RESID 80 (D): CB 40.940 40.940 40.729 0.211 RESID 80 (D): H 8.347 8.347 8.517 -0.170 RESID 81 (Q): N 120.376 120.376 122.482 -2.106 RESID 81 (Q): HA 4.225 4.225 4.697 -0.472 RESID 81 (Q): C 176.029 176.029 174.878 1.151 RESID 81 (Q): CA 55.969 55.969 54.745 1.224 RESID 81 (Q): CB 29.242 29.242 31.611 -2.369 RESID 81 (Q): H 8.188 8.188 8.589 -0.401 RESID 82 (A): N 124.734 124.734 123.165 1.569 RESID 82 (A): HA 4.271 4.271 4.620 -0.349 RESID 82 (A): C 178.011 178.011 176.429 1.582 RESID 82 (A): CA 52.680 52.680 52.490 0.190 RESID 82 (A): CB 19.023 19.023 19.588 -0.565 RESID 82 (A): H 8.307 8.307 8.531 -0.224 RESID 83 (S): N 114.999 114.999 115.210 -0.211 RESID 83 (S): HA 4.368 4.368 4.457 -0.089 RESID 83 (S): C 175.141 175.141 175.131 0.010 RESID 83 (S): CA 58.843 58.843 57.876 0.967 RESID 83 (S): CB 63.849 63.849 64.142 -0.293 RESID 83 (S): H 8.269 8.269 7.825 0.444 RESID 84 (G): N 110.722 110.722 110.829 -0.107 RESID 84 (G): C 173.457 173.457 173.417 0.040 RESID 84 (G): CA 45.168 45.168 45.702 -0.534 RESID 84 (G): H 8.324 8.324 8.659 -0.335 RESID 85 (Y): N 121.054 121.054 120.075 0.979 RESID 85 (Y): HA 4.395 4.395 4.842 -0.447 RESID 85 (Y): C 174.866 174.866 174.919 -0.053 RESID 85 (Y): CA 58.433 58.433 56.809 1.624 RESID 85 (Y): CB 38.856 38.856 40.437 -1.581 RESID 85 (Y): H 7.982 7.982 7.931 0.051 RESID 86 (V): N 127.973 127.973 119.415 8.558 RESID 86 (V): CA 58.815 58.815 59.609 -0.794 RESID 86 (V): CB 33.360 33.360 32.249 1.111 RESID 86 (V): H 7.734 7.734 8.426 -0.692 RESID 88 (P): HA 4.320 4.320 4.421 -0.101 RESID 88 (P): C 176.654 176.654 176.208 0.446 RESID 88 (P): CA 62.735 62.735 62.424 0.311 RESID 88 (P): CB 32.007 32.007 32.185 -0.178 RESID 89 (A): N 124.497 124.497 122.429 2.068 RESID 89 (A): HA 4.213 4.213 4.324 -0.111 RESID 89 (A): C 177.739 177.739 177.688 0.051 RESID 89 (A): CA 52.564 52.564 52.220 0.344 RESID 89 (A): CB 19.103 19.103 19.048 0.055 RESID 89 (A): H 8.332 8.332 8.170 0.162 RESID 90 (Q): N 119.712 119.712 122.669 -2.957 RESID 90 (Q): HA 4.301 4.301 4.299 0.002 RESID 90 (Q): C 175.302 175.302 175.957 -0.655 RESID 90 (Q): CA 55.717 55.717 55.989 -0.272 RESID 90 (Q): CB 29.764 29.764 29.503 0.261 RESID 90 (Q): H 8.338 8.338 8.926 -0.588 N HA C CA CB H RESID 3 (R): 6.090 -0.233 0.633 0.225 -2.025 0.580 RESID 4 (M): 6.274 0.137 1.073 -1.529 -1.654 0.029 RESID 5 (I): 1.129 -0.032 0.639 -0.722 1.256 0.239 RESID 6 (H): 2.103 -0.711 -1.893 2.378 0.546 0.361 RESID 7 (C): 5.987 0.118 1.663 0.921 2.317 -0.386 RESID 8 (A): 1.528 0.084 0.973 0.042 0.817 1.033 RESID 9 (K): 4.780 ----- ----- -0.934 0.663 1.806 RESID 10 (L): ----- 0.016 0.531 -0.426 -0.035 ----- RESID 11 (G): 4.008 ----- -0.518 1.904 ----- 0.198 RESID 12 (K): -5.395 -0.176 -0.409 -0.243 1.397 -0.948 RESID 13 (E): 0.965 0.318 0.217 -0.266 -0.022 -0.081 RESID 14 (A): -0.826 -0.142 -0.401 0.898 1.262 0.251 RESID 15 (E): 0.153 0.214 0.876 1.112 -0.710 0.042 RESID 16 (G): 2.914 ----- -1.329 0.735 ----- 0.934 RESID 17 (L): -3.453 0.031 -0.110 -2.118 1.544 1.359 RESID 18 (D): 1.609 0.437 2.269 1.414 1.668 0.731 RESID 19 (F): -2.798 ----- ----- 0.253 -3.172 -0.173 RESID 21 (P): ----- 0.005 -1.154 -0.517 -1.383 ----- RESID 22 (L): 0.590 ----- ----- -0.529 2.811 -1.033 RESID 24 (G): -2.015 ----- -0.122 2.136 ----- 0.655 RESID 25 (E): 2.177 -0.173 0.505 -0.354 -0.264 -0.046 RESID 26 (L): 0.124 -0.041 0.705 0.837 -0.301 0.492 RESID 27 (G): -2.391 ----- 0.216 1.252 ----- -0.789 RESID 28 (K): 2.435 -0.366 -0.082 0.829 -0.180 -0.356 RESID 29 (R): 5.019 -0.359 ----- 2.926 0.329 0.841 RESID 30 (L): -0.699 -0.296 -1.243 0.759 -1.137 0.802 RESID 31 (Y): 0.770 -0.121 2.033 1.585 1.487 0.327 RESID 32 (E): 1.818 0.108 2.329 2.288 1.492 0.345 RESID 33 (S): -3.236 0.485 -2.098 1.534 1.318 -0.197 RESID 34 (V): -1.489 ----- ----- -0.071 1.090 0.565 RESID 35 (S): ----- -0.987 -0.487 1.631 1.155 ----- RESID 36 (K): -2.429 -0.074 1.831 1.628 0.250 0.013 RESID 37 (Q): 0.316 -0.424 -0.282 1.152 -0.297 0.906 RESID 38 (A): -2.255 0.109 2.119 0.750 1.315 0.014 RESID 39 (W): 1.004 0.580 -0.596 0.364 1.056 0.951 RESID 40 (Q): 1.924 -0.203 1.545 1.045 -0.402 0.925 RESID 41 (D): -1.537 0.019 1.673 0.760 -0.629 0.360 RESID 42 (W): 4.244 -0.447 -1.763 -2.104 0.246 -0.362 RESID 43 (L): -0.662 -0.778 1.477 0.223 -0.605 0.694 RESID 44 (K): -2.423 0.064 0.296 -0.089 0.427 -0.369 RESID 45 (Q): 3.469 -0.118 -0.630 -0.916 0.186 -0.973 RESID 46 (Q): 0.742 -0.888 -1.422 -0.544 -0.121 0.752 RESID 47 (T): -0.880 -0.390 -0.901 0.154 0.102 -0.398 RESID 48 (M): -1.362 0.137 -0.689 -0.698 -0.511 -1.193 RESID 49 (L): -0.200 -0.334 0.950 -0.943 0.664 -0.584 RESID 50 (I): 0.267 -0.027 0.177 0.081 1.065 0.683 RESID 51 (N): 0.703 0.032 1.095 -0.402 -0.514 -0.525 RESID 52 (E): 0.243 -0.196 -0.656 0.306 -0.398 0.962 RESID 53 (N): -2.287 -0.077 -1.796 -0.087 -0.015 -0.772 RESID 54 (R): 0.841 -0.071 0.935 0.075 -0.532 0.148 RESID 55 (L): -2.092 -0.186 -0.967 0.693 -0.259 0.195 RESID 56 (N): 1.112 -0.190 -0.186 -0.676 -0.089 -0.009 RESID 57 (M): -1.883 0.271 -0.841 -2.979 -2.334 0.370 RESID 58 (A): 0.204 0.153 -0.101 -0.819 0.015 -0.039 RESID 59 (D): 5.298 ----- ----- -0.720 0.527 0.300 RESID 60 (P): ----- -0.172 1.403 1.063 0.101 ----- RESID 61 (R): -1.609 -0.048 1.680 0.195 0.761 -0.013 RESID 62 (A): 4.106 -0.149 0.129 0.711 0.685 -0.017 RESID 63 (R): -1.415 -0.316 0.543 2.542 0.109 -0.222 RESID 64 (Q): -0.011 -0.122 1.149 1.073 -0.665 -0.245 RESID 65 (Y): 2.030 -0.039 3.049 0.620 -1.137 0.281 RESID 66 (L): -0.761 0.100 2.442 0.141 -0.180 0.662 RESID 67 (M): 5.847 -0.099 -0.030 1.006 -0.238 0.796 RESID 68 (K): 2.920 0.035 0.882 0.035 -0.510 0.143 RESID 69 (Q): -0.405 -0.432 0.128 0.604 -1.308 0.711 RESID 70 (T): 2.919 -1.512 -0.830 0.351 -0.378 0.413 RESID 71 (E): -0.283 -0.266 -0.429 0.904 0.133 -0.124 RESID 72 (K): 0.090 -0.247 -0.863 0.830 0.760 0.164 RESID 73 (Y): -0.738 -0.490 0.080 0.646 -0.228 0.374 RESID 74 (F): -4.931 -0.432 0.593 1.918 -1.324 -0.355 RESID 75 (F): -1.093 0.305 -0.081 0.989 2.692 1.096 RESID 76 (G): 0.464 ----- -1.330 0.651 ----- 0.302 RESID 77 (E): -1.863 0.232 -1.467 -1.791 1.614 -0.142 RESID 78 (G): 1.980 ----- 1.334 1.205 ----- 0.059 RESID 79 (A): -0.163 -0.377 1.469 1.384 -1.642 0.839 RESID 80 (D): -4.911 -0.303 0.632 0.262 0.211 -0.170 RESID 81 (Q): -2.106 -0.472 1.151 1.224 -2.369 -0.401 RESID 82 (A): 1.569 -0.349 1.582 0.190 -0.565 -0.224 RESID 83 (S): -0.211 -0.089 0.010 0.967 -0.293 0.444 RESID 84 (G): -0.107 ----- 0.040 -0.534 ----- -0.335 RESID 85 (Y): 0.979 -0.447 -0.053 1.624 -1.581 0.051 RESID 86 (V): 8.558 ----- ----- -0.794 1.111 -0.692 RESID 88 (P): ----- -0.101 0.446 0.311 -0.178 ----- RESID 89 (A): 2.068 -0.111 0.051 0.344 0.055 0.162 RESID 90 (Q): -2.957 0.002 -0.655 -0.272 0.261 -0.588 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 81 Average Difference: -0.506 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 84 Average Difference: 0.143 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 79 Average Difference: -0.251 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 86 Average Difference: -0.379 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 79 Average Difference: -0.055 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 81 Average Difference: -0.149 +/- 0.585 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 127.946 -2.365 RESID 2 (A): HA 4.204 4.204 4.596 -0.392 RESID 2 (A): C 176.764 176.764 175.806 0.958 RESID 2 (A): CA 52.280 52.280 52.191 0.089 RESID 2 (A): CB 19.494 19.494 20.607 -1.113 RESID 2 (A): H 8.203 8.203 8.495 -0.292 RESID 3 (R): N 123.058 123.058 117.165 5.893 RESID 3 (R): HA 4.247 4.247 4.478 -0.231 RESID 3 (R): C 174.914 174.914 174.003 0.911 RESID 3 (R): CA 55.678 55.678 55.835 -0.157 RESID 3 (R): CB 31.276 31.276 32.508 -1.232 RESID 3 (R): H 8.649 8.649 7.846 0.803 RESID 4 (M): N 125.010 125.010 118.936 6.074 RESID 4 (M): HA 4.966 4.966 4.837 0.129 RESID 4 (M): C 176.144 176.144 174.775 1.369 RESID 4 (M): CA 53.311 53.311 54.987 -1.676 RESID 4 (M): CB 32.120 32.120 33.589 -1.468 RESID 4 (M): H 8.427 8.427 8.348 0.079 RESID 5 (I): N 117.850 117.850 117.624 0.226 RESID 5 (I): HA 4.623 4.623 4.613 0.010 RESID 5 (I): C 174.207 174.207 173.874 0.333 RESID 5 (I): CA 58.353 58.353 58.975 -0.622 RESID 5 (I): CB 42.910 42.910 42.022 0.888 RESID 5 (I): H 8.860 8.860 8.469 0.391 RESID 6 (H): N 120.378 120.378 118.663 1.715 RESID 6 (H): HA 4.301 4.301 5.241 -0.940 RESID 6 (H): C 173.087 173.087 175.393 -2.306 RESID 6 (H): CA 56.131 56.131 53.681 2.450 RESID 6 (H): CB 28.508 28.508 28.224 0.284 RESID 6 (H): H 8.506 8.506 8.148 0.358 RESID 7 (C): N 131.021 131.021 121.966 9.055 RESID 7 (C): HA 4.154 4.154 4.053 0.101 RESID 7 (C): C 177.621 177.621 175.750 1.871 RESID 7 (C): CA 61.346 61.346 59.086 2.260 RESID 7 (C): CB 31.004 31.004 27.370 3.634 RESID 7 (C): H 7.873 7.873 8.062 -0.189 RESID 8 (A): N 133.325 133.325 128.287 5.038 RESID 8 (A): HA 4.229 4.229 3.978 0.252 RESID 8 (A): C 178.608 178.608 177.475 1.133 RESID 8 (A): CA 54.478 54.478 53.535 0.943 RESID 8 (A): CB 19.264 19.264 18.079 1.185 RESID 8 (A): H 9.543 9.543 7.708 1.835 RESID 9 (K): N 122.128 122.128 117.761 4.367 RESID 9 (K): CA 56.353 56.353 58.117 -1.764 RESID 9 (K): CB 33.619 33.619 32.588 1.031 RESID 9 (K): H 9.739 9.739 8.003 1.736 RESID 10 (L): HA 4.194 4.194 4.787 -0.593 RESID 10 (L): C 178.870 178.870 178.096 0.774 RESID 10 (L): CA 55.934 55.934 55.079 0.855 RESID 10 (L): CB 42.693 42.693 43.338 -0.645 RESID 11 (G): N 107.385 107.385 105.801 1.584 RESID 11 (G): C 173.268 173.268 173.313 -0.045 RESID 11 (G): CA 46.756 46.756 44.847 1.909 RESID 11 (G): H 8.258 8.258 8.026 0.232 RESID 12 (K): N 112.456 112.456 117.376 -4.920 RESID 12 (K): HA 4.547 4.547 4.612 -0.065 RESID 12 (K): C 173.822 173.822 174.039 -0.217 RESID 12 (K): CA 53.523 53.523 54.268 -0.745 RESID 12 (K): CB 35.156 35.156 34.729 0.427 RESID 12 (K): H 6.772 6.772 7.663 -0.891 RESID 13 (E): N 121.058 121.058 120.112 0.946 RESID 13 (E): HA 4.874 4.874 4.577 0.297 RESID 13 (E): C 176.290 176.290 175.639 0.651 RESID 13 (E): CA 56.291 56.291 56.581 -0.290 RESID 13 (E): CB 29.827 29.827 30.299 -0.472 RESID 13 (E): H 8.402 8.402 8.607 -0.205 RESID 14 (A): N 127.978 127.978 128.323 -0.345 RESID 14 (A): HA 4.514 4.514 4.634 -0.120 RESID 14 (A): C 175.156 175.156 175.534 -0.378 RESID 14 (A): CA 51.437 51.437 50.871 0.566 RESID 14 (A): CB 23.586 23.586 21.944 1.642 RESID 14 (A): H 9.330 9.330 8.865 0.465 RESID 15 (E): N 120.272 120.272 119.190 1.082 RESID 15 (E): HA 4.573 4.573 4.402 0.171 RESID 15 (E): C 178.292 178.292 177.342 0.950 RESID 15 (E): CA 57.645 57.645 57.529 0.116 RESID 15 (E): CB 30.016 30.016 30.333 -0.317 RESID 15 (E): H 8.560 8.560 8.442 0.118 RESID 16 (G): N 113.246 113.246 106.751 6.495 RESID 16 (G): C 172.877 172.877 174.519 -1.642 RESID 16 (G): CA 44.636 44.636 43.774 0.862 RESID 16 (G): H 9.236 9.236 7.731 1.505 RESID 17 (L): N 120.058 120.058 122.609 -2.551 RESID 17 (L): HA 3.960 3.960 4.059 -0.099 RESID 17 (L): C 177.457 177.457 177.587 -0.130 RESID 17 (L): CA 55.375 55.375 57.261 -1.886 RESID 17 (L): CB 43.355 43.355 42.148 1.207 RESID 17 (L): H 9.482 9.482 8.257 1.225 RESID 18 (D): N 118.600 118.600 117.493 1.107 RESID 18 (D): HA 4.531 4.531 4.549 -0.018 RESID 18 (D): C 175.929 175.929 174.349 1.580 RESID 18 (D): CA 56.544 56.544 55.566 0.978 RESID 18 (D): CB 41.655 41.655 40.237 1.418 RESID 18 (D): H 8.848 8.848 8.264 0.584 RESID 19 (F): N 113.195 113.195 116.241 -3.046 RESID 19 (F): CA 55.070 55.070 55.612 -0.542 RESID 19 (F): CB 38.588 38.588 42.033 -3.445 RESID 19 (F): H 7.108 7.108 7.771 -0.663 RESID 21 (P): HA 4.357 4.357 4.569 -0.212 RESID 21 (P): C 174.627 174.627 175.641 -1.014 RESID 21 (P): CA 63.914 63.914 64.148 -0.234 RESID 21 (P): CB 31.431 31.431 32.632 -1.201 RESID 22 (L): N 117.643 117.643 111.891 5.752 RESID 22 (L): CA 51.462 51.462 52.257 -0.795 RESID 22 (L): CB 46.011 46.011 42.306 3.705 RESID 22 (L): H 6.788 6.788 7.157 -0.369 RESID 24 (G): N 105.443 105.443 107.719 -2.276 RESID 24 (G): C 175.297 175.297 175.121 0.176 RESID 24 (G): CA 45.381 45.381 43.241 2.140 RESID 24 (G): H 8.367 8.367 7.684 0.683 RESID 25 (E): N 122.031 122.031 120.631 1.400 RESID 25 (E): HA 3.887 3.887 4.070 -0.183 RESID 25 (E): C 179.015 179.015 177.863 1.152 RESID 25 (E): CA 59.283 59.283 59.314 -0.031 RESID 25 (E): CB 29.176 29.176 29.380 -0.204 RESID 25 (E): H 8.737 8.737 8.746 -0.009 RESID 26 (L): N 120.531 120.531 119.635 0.896 RESID 26 (L): HA 4.104 4.104 4.232 -0.128 RESID 26 (L): C 178.836 178.836 178.614 0.222 RESID 26 (L): CA 57.981 57.981 57.017 0.964 RESID 26 (L): CB 40.939 40.939 41.434 -0.494 RESID 26 (L): H 8.852 8.852 8.151 0.701 RESID 27 (G): N 102.599 102.599 106.366 -3.767 RESID 27 (G): C 175.874 175.874 175.443 0.431 RESID 27 (G): CA 48.024 48.024 46.693 1.331 RESID 27 (G): H 6.894 6.894 7.696 -0.802 RESID 28 (K): N 122.738 122.738 121.763 0.975 RESID 28 (K): HA 3.914 3.914 4.268 -0.354 RESID 28 (K): C 177.965 177.965 178.498 -0.533 RESID 28 (K): CA 59.844 59.844 58.990 0.854 RESID 28 (K): CB 32.169 32.169 32.415 -0.246 RESID 28 (K): H 7.449 7.449 7.528 -0.079 RESID 29 (R): N 119.988 119.988 115.920 4.068 RESID 29 (R): HA 3.998 3.998 4.457 -0.459 RESID 29 (R): CA 59.876 59.876 57.716 2.160 RESID 29 (R): CB 30.829 30.829 30.346 0.483 RESID 29 (R): H 8.194 8.194 7.522 0.672 RESID 30 (L): N 119.547 119.547 121.223 -1.676 RESID 30 (L): HA 3.849 3.849 4.294 -0.445 RESID 30 (L): C 177.351 177.351 178.292 -0.941 RESID 30 (L): CA 58.068 58.068 57.452 0.616 RESID 30 (L): CB 41.547 41.547 42.657 -1.110 RESID 30 (L): H 8.333 8.333 7.973 0.360 RESID 31 (Y): N 118.033 118.033 118.132 -0.099 RESID 31 (Y): HA 3.895 3.895 4.159 -0.264 RESID 31 (Y): C 178.434 178.434 176.138 2.296 RESID 31 (Y): CA 61.391 61.391 60.452 0.939 RESID 31 (Y): CB 39.083 39.083 37.888 1.195 RESID 31 (Y): H 8.106 8.106 8.454 -0.348 RESID 32 (E): N 117.126 117.126 114.799 2.327 RESID 32 (E): HA 3.926 3.926 3.772 0.154 RESID 32 (E): C 178.370 178.370 176.091 2.279 RESID 32 (E): CA 58.603 58.603 56.287 2.316 RESID 32 (E): CB 30.580 30.580 28.878 1.702 RESID 32 (E): H 8.260 8.260 7.975 0.285 RESID 33 (S): N 108.887 108.887 114.466 -5.579 RESID 33 (S): HA 4.910 4.910 4.547 0.363 RESID 33 (S): C 171.776 171.776 173.729 -1.953 RESID 33 (S): CA 60.399 60.399 60.144 0.255 RESID 33 (S): CB 67.057 67.057 66.469 0.588 RESID 33 (S): H 7.553 7.553 7.838 -0.285 RESID 34 (V): N 120.097 120.097 121.733 -1.636 RESID 34 (V): CA 61.287 61.287 61.648 -0.361 RESID 34 (V): CB 34.048 34.048 33.205 0.843 RESID 34 (V): H 8.396 8.396 8.249 0.147 RESID 35 (S): HA 4.107 4.107 4.997 -0.890 RESID 35 (S): C 174.321 174.321 174.655 -0.334 RESID 35 (S): CA 58.771 58.771 56.568 2.203 RESID 35 (S): CB 66.899 66.899 66.201 0.698 RESID 36 (K): N 119.115 119.115 120.277 -1.162 RESID 36 (K): HA 4.016 4.016 4.106 -0.090 RESID 36 (K): C 179.407 179.407 177.939 1.468 RESID 36 (K): CA 60.728 60.728 58.888 1.840 RESID 36 (K): CB 32.746 32.746 32.474 0.272 RESID 36 (K): H 8.562 8.562 8.283 0.279 RESID 37 (Q): N 118.142 118.142 118.268 -0.126 RESID 37 (Q): HA 3.970 3.970 4.329 -0.359 RESID 37 (Q): C 177.580 177.580 177.984 -0.404 RESID 37 (Q): CA 59.134 59.134 57.797 1.337 RESID 37 (Q): CB 28.534 28.534 29.105 -0.571 RESID 37 (Q): H 8.958 8.958 7.573 1.385 RESID 38 (A): N 121.173 121.173 123.334 -2.161 RESID 38 (A): HA 4.409 4.409 4.265 0.144 RESID 38 (A): C 181.081 181.081 178.781 2.300 RESID 38 (A): CA 55.065 55.065 54.103 0.962 RESID 38 (A): CB 19.574 19.574 18.169 1.405 RESID 38 (A): H 8.233 8.233 7.865 0.368 RESID 39 (W): N 121.046 121.046 120.634 0.412 RESID 39 (W): HA 4.898 4.898 4.301 0.597 RESID 39 (W): C 176.886 176.886 177.258 -0.372 RESID 39 (W): CA 60.403 60.403 60.826 -0.423 RESID 39 (W): CB 30.640 30.640 29.481 1.159 RESID 39 (W): H 8.891 8.891 8.033 0.858 RESID 40 (Q): N 117.010 117.010 116.084 0.926 RESID 40 (Q): HA 3.715 3.715 3.943 -0.228 RESID 40 (Q): C 179.512 179.512 178.347 1.165 RESID 40 (Q): CA 59.159 59.159 58.923 0.236 RESID 40 (Q): CB 27.821 27.821 27.960 -0.139 RESID 40 (Q): H 8.541 8.541 7.762 0.779 RESID 41 (D): N 120.036 120.036 120.329 -0.293 RESID 41 (D): HA 4.396 4.396 4.376 0.020 RESID 41 (D): C 179.637 179.637 178.038 1.599 RESID 41 (D): CA 57.571 57.571 57.327 0.244 RESID 41 (D): CB 40.205 40.205 40.848 -0.643 RESID 41 (D): H 8.119 8.119 7.927 0.192 RESID 42 (W): N 123.295 123.295 121.706 1.589 RESID 42 (W): HA 3.992 3.992 4.188 -0.196 RESID 42 (W): C 176.559 176.559 177.924 -1.365 RESID 42 (W): CA 58.825 58.825 59.828 -1.003 RESID 42 (W): CB 30.101 30.101 29.114 0.987 RESID 42 (W): H 8.015 8.015 7.296 0.719 RESID 43 (L): N 118.444 118.444 118.872 -0.428 RESID 43 (L): HA 3.073 3.073 3.356 -0.283 RESID 43 (L): C 180.127 180.127 178.912 1.215 RESID 43 (L): CA 57.710 57.710 57.482 0.228 RESID 43 (L): CB 40.675 40.675 40.868 -0.193 RESID 43 (L): H 8.027 8.027 7.574 0.453 RESID 44 (K): N 117.577 117.577 119.495 -1.918 RESID 44 (K): HA 3.871 3.871 3.824 0.047 RESID 44 (K): C 179.010 179.010 178.555 0.455 RESID 44 (K): CA 59.496 59.496 60.180 -0.684 RESID 44 (K): CB 32.301 32.301 32.161 0.140 RESID 44 (K): H 7.065 7.065 7.441 -0.376 RESID 45 (Q): N 120.755 120.755 117.201 3.554 RESID 45 (Q): HA 3.834 3.834 4.090 -0.256 RESID 45 (Q): C 177.807 177.807 178.196 -0.389 RESID 45 (Q): CA 57.760 57.760 58.401 -0.641 RESID 45 (Q): CB 27.623 27.623 27.941 -0.318 RESID 45 (Q): H 7.033 7.033 7.750 -0.717 RESID 46 (Q): N 120.768 120.768 120.676 0.092 RESID 46 (Q): HA 3.065 3.065 3.690 -0.625 RESID 46 (Q): C 177.167 177.167 178.334 -1.167 RESID 46 (Q): CA 59.136 59.136 59.637 -0.501 RESID 46 (Q): CB 28.416 28.416 28.349 0.068 RESID 46 (Q): H 8.346 8.346 8.289 0.057 RESID 47 (T): N 114.925 114.925 115.895 -0.970 RESID 47 (T): HA 3.690 3.690 3.900 -0.210 RESID 47 (T): C 175.615 175.615 176.309 -0.694 RESID 47 (T): CA 66.804 66.804 66.998 -0.194 RESID 47 (T): CB 68.895 68.895 68.670 0.225 RESID 47 (T): H 7.629 7.629 7.720 -0.091 RESID 48 (M): N 120.050 120.050 120.846 -0.796 RESID 48 (M): HA 4.117 4.117 4.115 0.002 RESID 48 (M): C 177.928 177.928 178.576 -0.648 RESID 48 (M): CA 59.041 59.041 58.424 0.617 RESID 48 (M): CB 31.985 31.985 31.776 0.208 RESID 48 (M): H 7.077 7.077 7.514 -0.437 RESID 49 (L): N 120.156 120.156 120.658 -0.502 RESID 49 (L): HA 3.991 3.991 4.118 -0.127 RESID 49 (L): C 180.284 180.284 179.506 0.778 RESID 49 (L): CA 58.157 58.157 58.328 -0.171 RESID 49 (L): CB 42.723 42.723 41.259 1.464 RESID 49 (L): H 7.982 7.982 8.606 -0.624 RESID 50 (I): N 119.987 119.987 119.494 0.493 RESID 50 (I): HA 3.487 3.487 3.472 0.015 RESID 50 (I): C 178.074 178.074 178.570 -0.496 RESID 50 (I): CA 65.734 65.734 65.697 0.037 RESID 50 (I): CB 38.622 38.622 37.513 1.109 RESID 50 (I): H 8.275 8.275 8.390 -0.115 RESID 51 (N): N 117.331 117.331 117.103 0.228 RESID 51 (N): HA 4.493 4.493 4.415 0.078 RESID 51 (N): C 178.621 178.621 175.787 2.834 RESID 51 (N): CA 55.787 55.787 56.360 -0.573 RESID 51 (N): CB 38.273 38.273 38.993 -0.721 RESID 51 (N): H 7.902 7.902 8.356 -0.454 RESID 52 (E): N 120.128 120.128 119.472 0.656 RESID 52 (E): HA 4.006 4.006 3.977 0.029 RESID 52 (E): C 177.628 177.628 178.624 -0.996 RESID 52 (E): CA 59.034 59.034 59.164 -0.130 RESID 52 (E): CB 29.714 29.714 30.105 -0.391 RESID 52 (E): H 8.958 8.958 8.106 0.852 RESID 53 (N): N 112.872 112.872 116.226 -3.354 RESID 53 (N): HA 4.666 4.666 4.485 0.181 RESID 53 (N): C 173.022 173.022 175.218 -2.196 RESID 53 (N): CA 53.416 53.416 54.434 -1.018 RESID 53 (N): CB 38.938 38.938 38.622 0.316 RESID 53 (N): H 7.535 7.535 8.325 -0.790 RESID 54 (R): N 118.579 118.579 114.370 4.209 RESID 54 (R): HA 3.975 3.975 4.068 -0.093 RESID 54 (R): C 176.170 176.170 175.248 0.922 RESID 54 (R): CA 56.615 56.615 56.529 0.086 RESID 54 (R): CB 27.180 27.180 26.941 0.239 RESID 54 (R): H 7.696 7.696 7.452 0.244 RESID 55 (L): N 116.705 116.705 118.913 -2.208 RESID 55 (L): HA 4.097 4.097 4.338 -0.241 RESID 55 (L): C 176.242 176.242 177.109 -0.867 RESID 55 (L): CA 55.099 55.099 53.817 1.282 RESID 55 (L): CB 42.694 42.694 42.717 -0.023 RESID 55 (L): H 7.927 7.927 7.576 0.351 RESID 56 (N): N 120.616 120.616 119.046 1.570 RESID 56 (N): HA 4.708 4.708 4.938 -0.230 RESID 56 (N): C 176.058 176.058 175.656 0.402 RESID 56 (N): CA 51.440 51.440 51.585 -0.145 RESID 56 (N): CB 38.554 38.554 38.192 0.362 RESID 56 (N): H 8.530 8.530 8.513 0.017 RESID 57 (M): N 121.659 121.659 123.786 -2.127 RESID 57 (M): HA 4.341 4.341 4.020 0.321 RESID 57 (M): C 176.694 176.694 177.281 -0.587 RESID 57 (M): CA 55.717 55.717 59.165 -3.448 RESID 57 (M): CB 30.266 30.266 32.522 -2.256 RESID 57 (M): H 8.628 8.628 8.546 0.082 RESID 58 (A): N 120.515 120.515 120.399 0.116 RESID 58 (A): HA 4.267 4.267 4.132 0.135 RESID 58 (A): C 177.625 177.625 177.952 -0.327 RESID 58 (A): CA 52.643 52.643 53.411 -0.768 RESID 58 (A): CB 18.667 18.667 18.800 -0.133 RESID 58 (A): H 7.988 7.988 7.823 0.165 RESID 59 (D): N 121.926 121.926 116.969 4.957 RESID 59 (D): CA 50.871 50.871 51.449 -0.578 RESID 59 (D): CB 42.450 42.450 41.650 0.800 RESID 59 (D): H 8.024 8.024 7.804 0.220 RESID 60 (P): HA 4.186 4.186 4.367 -0.181 RESID 60 (P): C 179.232 179.232 177.943 1.289 RESID 60 (P): CA 65.347 65.347 64.316 1.031 RESID 60 (P): CB 32.399 32.399 32.381 0.018 RESID 61 (R): N 117.390 117.390 118.820 -1.430 RESID 61 (R): HA 4.107 4.107 4.149 -0.042 RESID 61 (R): C 179.817 179.817 178.111 1.706 RESID 61 (R): CA 59.098 59.098 59.086 0.012 RESID 61 (R): CB 29.670 29.670 29.118 0.552 RESID 61 (R): H 8.597 8.597 8.615 -0.018 RESID 62 (A): N 124.172 124.172 119.923 4.249 RESID 62 (A): HA 4.201 4.201 4.331 -0.130 RESID 62 (A): C 179.726 179.726 179.589 0.137 RESID 62 (A): CA 55.011 55.011 54.279 0.732 RESID 62 (A): CB 19.251 19.251 18.568 0.683 RESID 62 (A): H 7.597 7.597 7.622 -0.025 RESID 63 (R): N 116.483 116.483 117.734 -1.251 RESID 63 (R): HA 3.985 3.985 4.336 -0.351 RESID 63 (R): C 179.234 179.234 178.681 0.553 RESID 63 (R): CA 60.029 60.029 57.587 2.442 RESID 63 (R): CB 29.806 29.806 29.668 0.138 RESID 63 (R): H 7.640 7.640 7.819 -0.179 RESID 64 (Q): N 119.143 119.143 118.861 0.282 RESID 64 (Q): HA 4.095 4.095 4.259 -0.164 RESID 64 (Q): C 178.261 178.261 176.765 1.496 RESID 64 (Q): CA 59.183 59.183 58.177 1.006 RESID 64 (Q): CB 28.266 28.266 29.255 -0.989 RESID 64 (Q): H 8.114 8.114 8.048 0.066 RESID 65 (Y): N 121.413 121.413 118.786 2.627 RESID 65 (Y): HA 4.321 4.321 4.489 -0.168 RESID 65 (Y): C 180.478 180.478 177.321 3.157 RESID 65 (Y): CA 61.407 61.407 60.511 0.896 RESID 65 (Y): CB 37.831 37.831 39.491 -1.660 RESID 65 (Y): H 7.929 7.929 7.674 0.255 RESID 66 (L): N 119.499 119.499 121.085 -1.586 RESID 66 (L): HA 3.870 3.870 3.979 -0.109 RESID 66 (L): C 180.847 180.847 178.402 2.445 RESID 66 (L): CA 57.959 57.959 57.931 0.028 RESID 66 (L): CB 41.522 41.522 42.154 -0.632 RESID 66 (L): H 8.328 8.328 7.820 0.508 RESID 67 (M): N 122.316 122.316 114.214 8.102 RESID 67 (M): HA 4.100 4.100 4.296 -0.196 RESID 67 (M): C 178.402 178.402 177.851 0.551 RESID 67 (M): CA 59.693 59.693 58.448 1.245 RESID 67 (M): CB 32.202 32.202 32.181 0.021 RESID 67 (M): H 8.480 8.480 7.738 0.742 RESID 68 (K): N 120.460 120.460 117.211 3.249 RESID 68 (K): HA 4.160 4.160 4.240 -0.080 RESID 68 (K): C 179.963 179.963 179.014 0.949 RESID 68 (K): CA 58.857 58.857 58.106 0.751 RESID 68 (K): CB 31.276 31.276 31.882 -0.606 RESID 68 (K): H 8.024 8.024 7.712 0.312 RESID 69 (Q): N 117.834 117.834 117.742 0.092 RESID 69 (Q): HA 3.858 3.858 4.311 -0.453 RESID 69 (Q): C 178.013 178.013 177.636 0.377 RESID 69 (Q): CA 58.097 58.097 57.484 0.613 RESID 69 (Q): CB 27.601 27.601 28.594 -0.993 RESID 69 (Q): H 8.281 8.281 7.931 0.350 RESID 70 (T): N 119.066 119.066 115.092 3.974 RESID 70 (T): HA 2.666 2.666 4.057 -1.391 RESID 70 (T): C 175.189 175.189 175.446 -0.257 RESID 70 (T): CA 66.732 66.732 65.068 1.664 RESID 70 (T): CB 68.451 68.451 68.604 -0.153 RESID 70 (T): H 8.245 8.245 8.026 0.219 RESID 71 (E): N 121.112 121.112 122.134 -1.022 RESID 71 (E): HA 3.873 3.873 4.105 -0.232 RESID 71 (E): C 177.903 177.903 178.100 -0.197 RESID 71 (E): CA 60.325 60.325 59.531 0.794 RESID 71 (E): CB 30.065 30.065 29.738 0.327 RESID 71 (E): H 7.872 7.872 7.909 -0.037 RESID 72 (K): N 118.112 118.112 117.951 0.161 RESID 72 (K): HA 3.853 3.853 4.082 -0.229 RESID 72 (K): C 178.447 178.447 178.773 -0.326 RESID 72 (K): CA 59.199 59.199 58.213 0.986 RESID 72 (K): CB 32.705 32.705 31.910 0.795 RESID 72 (K): H 7.932 7.932 7.662 0.270 RESID 73 (Y): N 119.703 119.703 119.459 0.244 RESID 73 (Y): HA 3.704 3.704 4.171 -0.467 RESID 73 (Y): C 176.953 176.953 177.532 -0.579 RESID 73 (Y): CA 61.540 61.540 62.144 -0.604 RESID 73 (Y): CB 38.266 38.266 38.779 -0.513 RESID 73 (Y): H 7.800 7.800 7.314 0.486 RESID 74 (F): N 111.749 111.749 116.972 -5.223 RESID 74 (F): HA 3.886 3.886 4.235 -0.349 RESID 74 (F): C 176.300 176.300 176.955 -0.655 RESID 74 (F): CA 61.784 61.784 60.733 1.051 RESID 74 (F): CB 39.690 39.690 39.688 0.001 RESID 74 (F): H 7.139 7.139 7.803 -0.664 RESID 75 (F): N 114.845 114.845 116.106 -1.261 RESID 75 (F): HA 5.009 5.009 4.414 0.595 RESID 75 (F): C 176.448 176.448 176.240 0.208 RESID 75 (F): CA 56.575 56.575 57.796 -1.221 RESID 75 (F): CB 40.353 40.353 38.291 2.062 RESID 75 (F): H 8.275 8.275 7.509 0.766 RESID 76 (G): N 109.977 109.977 106.523 3.454 RESID 76 (G): C 173.602 173.602 174.448 -0.846 RESID 76 (G): CA 45.375 45.375 45.182 0.193 RESID 76 (G): H 7.836 7.836 7.612 0.224 RESID 77 (E): N 120.068 120.068 122.849 -2.781 RESID 77 (E): HA 4.259 4.259 3.980 0.279 RESID 77 (E): C 176.925 176.925 178.564 -1.639 RESID 77 (E): CA 56.647 56.647 58.513 -1.866 RESID 77 (E): CB 30.694 30.694 29.435 1.259 RESID 77 (E): H 8.445 8.445 8.548 -0.103 RESID 78 (G): N 110.135 110.135 107.580 2.555 RESID 78 (G): C 174.241 174.241 173.008 1.233 RESID 78 (G): CA 45.368 45.368 44.239 1.129 RESID 78 (G): H 8.457 8.457 7.666 0.791 RESID 79 (A): N 123.773 123.773 121.821 1.952 RESID 79 (A): HA 4.208 4.208 4.596 -0.388 RESID 79 (A): C 177.657 177.657 176.132 1.525 RESID 79 (A): CA 52.782 52.782 50.931 1.851 RESID 79 (A): CB 19.145 19.145 20.614 -1.469 RESID 79 (A): H 8.195 8.195 7.279 0.916 RESID 80 (D): N 118.833 118.833 118.975 -0.142 RESID 80 (D): HA 4.473 4.473 4.748 -0.275 RESID 80 (D): C 176.374 176.374 176.784 -0.410 RESID 80 (D): CA 54.383 54.383 53.517 0.866 RESID 80 (D): CB 40.940 40.940 42.635 -1.695 RESID 80 (D): H 8.347 8.347 8.339 0.008 RESID 81 (Q): N 120.376 120.376 119.367 1.009 RESID 81 (Q): HA 4.225 4.225 4.200 0.025 RESID 81 (Q): C 176.029 176.029 175.187 0.842 RESID 81 (Q): CA 55.969 55.969 56.473 -0.504 RESID 81 (Q): CB 29.242 29.242 26.461 2.781 RESID 81 (Q): H 8.188 8.188 8.586 -0.398 RESID 82 (A): N 124.734 124.734 122.162 2.572 RESID 82 (A): HA 4.271 4.271 3.976 0.295 RESID 82 (A): C 178.011 178.011 176.090 1.921 RESID 82 (A): CA 52.680 52.680 52.741 -0.061 RESID 82 (A): CB 19.023 19.023 17.536 1.487 RESID 82 (A): H 8.307 8.307 8.284 0.023 RESID 83 (S): N 114.999 114.999 114.339 0.660 RESID 83 (S): HA 4.368 4.368 4.537 -0.169 RESID 83 (S): C 175.141 175.141 175.072 0.069 RESID 83 (S): CA 58.843 58.843 57.750 1.093 RESID 83 (S): CB 63.849 63.849 63.963 -0.114 RESID 83 (S): H 8.269 8.269 7.846 0.423 RESID 84 (G): N 110.722 110.722 112.721 -1.999 RESID 84 (G): C 173.457 173.457 173.909 -0.452 RESID 84 (G): CA 45.168 45.168 44.405 0.763 RESID 84 (G): H 8.324 8.324 8.277 0.047 RESID 85 (Y): N 121.054 121.054 122.242 -1.188 RESID 85 (Y): HA 4.395 4.395 4.468 -0.073 RESID 85 (Y): C 174.866 174.866 175.506 -0.640 RESID 85 (Y): CA 58.433 58.433 57.932 0.501 RESID 85 (Y): CB 38.856 38.856 39.148 -0.292 RESID 85 (Y): H 7.982 7.982 8.205 -0.223 RESID 86 (V): N 127.973 127.973 119.244 8.729 RESID 86 (V): CA 58.815 58.815 59.109 -0.295 RESID 86 (V): CB 33.360 33.360 32.388 0.972 RESID 86 (V): H 7.734 7.734 7.361 0.373 RESID 88 (P): HA 4.320 4.320 4.266 0.054 RESID 88 (P): C 176.654 176.654 176.350 0.304 RESID 88 (P): CA 62.735 62.735 63.602 -0.867 RESID 88 (P): CB 32.007 32.007 31.870 0.137 RESID 89 (A): N 124.497 124.497 120.363 4.134 RESID 89 (A): HA 4.213 4.213 4.070 0.143 RESID 89 (A): C 177.739 177.739 178.185 -0.446 RESID 89 (A): CA 52.564 52.564 52.555 0.009 RESID 89 (A): CB 19.103 19.103 17.244 1.859 RESID 89 (A): H 8.332 8.332 8.083 0.249 RESID 90 (Q): N 119.712 119.712 119.007 0.705 RESID 90 (Q): HA 4.301 4.301 4.222 0.079 RESID 90 (Q): C 175.302 175.302 176.839 -1.537 RESID 90 (Q): CA 55.717 55.717 56.973 -1.256 RESID 90 (Q): CB 29.764 29.764 29.516 0.248 RESID 90 (Q): H 8.338 8.338 8.600 -0.262 N HA C CA CB H RESID 3 (R): 5.893 -0.231 0.911 -0.157 -1.232 0.803 RESID 4 (M): 6.074 0.129 1.369 -1.676 -1.468 0.079 RESID 5 (I): 0.226 0.010 0.333 -0.622 0.888 0.391 RESID 6 (H): 1.715 -0.940 -2.306 2.450 0.284 0.358 RESID 7 (C): 9.055 0.101 1.871 2.260 3.634 -0.189 RESID 8 (A): 5.038 0.252 1.133 0.943 1.185 1.835 RESID 9 (K): 4.367 ----- ----- -1.764 1.031 1.736 RESID 10 (L): ----- -0.593 0.774 0.855 -0.645 ----- RESID 11 (G): 1.584 ----- -0.045 1.909 ----- 0.232 RESID 12 (K): -4.920 -0.065 -0.217 -0.745 0.427 -0.891 RESID 13 (E): 0.946 0.297 0.651 -0.290 -0.472 -0.205 RESID 14 (A): -0.345 -0.120 -0.378 0.566 1.642 0.465 RESID 15 (E): 1.082 0.171 0.950 0.116 -0.317 0.118 RESID 16 (G): 6.495 ----- -1.642 0.862 ----- 1.505 RESID 17 (L): -2.551 -0.099 -0.130 -1.886 1.207 1.225 RESID 18 (D): 1.107 -0.018 1.580 0.978 1.418 0.584 RESID 19 (F): -3.046 ----- ----- -0.542 -3.445 -0.663 RESID 21 (P): ----- -0.212 -1.014 -0.234 -1.201 ----- RESID 22 (L): 5.752 ----- ----- -0.795 3.705 -0.369 RESID 24 (G): -2.276 ----- 0.176 2.140 ----- 0.683 RESID 25 (E): 1.400 -0.183 1.152 -0.031 -0.204 -0.009 RESID 26 (L): 0.896 -0.128 0.222 0.964 -0.494 0.701 RESID 27 (G): -3.767 ----- 0.431 1.331 ----- -0.802 RESID 28 (K): 0.975 -0.354 -0.533 0.854 -0.246 -0.079 RESID 29 (R): 4.068 -0.459 ----- 2.160 0.483 0.672 RESID 30 (L): -1.676 -0.445 -0.941 0.616 -1.110 0.360 RESID 31 (Y): -0.099 -0.264 2.296 0.939 1.195 -0.348 RESID 32 (E): 2.327 0.154 2.279 2.316 1.702 0.285 RESID 33 (S): -5.579 0.363 -1.953 0.255 0.588 -0.285 RESID 34 (V): -1.636 ----- ----- -0.361 0.843 0.147 RESID 35 (S): ----- -0.890 -0.334 2.203 0.698 ----- RESID 36 (K): -1.162 -0.090 1.468 1.840 0.272 0.279 RESID 37 (Q): -0.126 -0.359 -0.404 1.337 -0.571 1.385 RESID 38 (A): -2.161 0.144 2.300 0.962 1.405 0.368 RESID 39 (W): 0.412 0.597 -0.372 -0.423 1.159 0.858 RESID 40 (Q): 0.926 -0.228 1.165 0.236 -0.139 0.779 RESID 41 (D): -0.293 0.020 1.599 0.244 -0.643 0.192 RESID 42 (W): 1.589 -0.196 -1.365 -1.003 0.987 0.719 RESID 43 (L): -0.428 -0.283 1.215 0.228 -0.193 0.453 RESID 44 (K): -1.918 0.047 0.455 -0.684 0.140 -0.376 RESID 45 (Q): 3.554 -0.256 -0.389 -0.641 -0.318 -0.717 RESID 46 (Q): 0.092 -0.625 -1.167 -0.501 0.068 0.057 RESID 47 (T): -0.970 -0.210 -0.694 -0.194 0.225 -0.091 RESID 48 (M): -0.796 0.002 -0.648 0.617 0.208 -0.437 RESID 49 (L): -0.502 -0.127 0.778 -0.171 1.464 -0.624 RESID 50 (I): 0.493 0.015 -0.496 0.037 1.109 -0.115 RESID 51 (N): 0.228 0.078 2.834 -0.573 -0.721 -0.454 RESID 52 (E): 0.656 0.029 -0.996 -0.130 -0.391 0.852 RESID 53 (N): -3.354 0.181 -2.196 -1.018 0.316 -0.790 RESID 54 (R): 4.209 -0.093 0.922 0.086 0.239 0.244 RESID 55 (L): -2.208 -0.241 -0.867 1.282 -0.023 0.351 RESID 56 (N): 1.570 -0.230 0.402 -0.145 0.362 0.017 RESID 57 (M): -2.127 0.321 -0.587 -3.448 -2.256 0.082 RESID 58 (A): 0.116 0.135 -0.327 -0.768 -0.133 0.165 RESID 59 (D): 4.957 ----- ----- -0.578 0.800 0.220 RESID 60 (P): ----- -0.181 1.289 1.031 0.018 ----- RESID 61 (R): -1.430 -0.042 1.706 0.012 0.552 -0.018 RESID 62 (A): 4.249 -0.130 0.137 0.732 0.683 -0.025 RESID 63 (R): -1.251 -0.351 0.553 2.442 0.138 -0.179 RESID 64 (Q): 0.282 -0.164 1.496 1.006 -0.989 0.066 RESID 65 (Y): 2.627 -0.168 3.157 0.896 -1.660 0.255 RESID 66 (L): -1.586 -0.109 2.445 0.028 -0.632 0.508 RESID 67 (M): 8.102 -0.196 0.551 1.245 0.021 0.742 RESID 68 (K): 3.249 -0.080 0.949 0.751 -0.606 0.312 RESID 69 (Q): 0.092 -0.453 0.377 0.613 -0.993 0.350 RESID 70 (T): 3.974 -1.391 -0.257 1.664 -0.153 0.219 RESID 71 (E): -1.022 -0.232 -0.197 0.794 0.327 -0.037 RESID 72 (K): 0.161 -0.229 -0.326 0.986 0.795 0.270 RESID 73 (Y): 0.244 -0.467 -0.579 -0.604 -0.513 0.486 RESID 74 (F): -5.223 -0.349 -0.655 1.051 0.001 -0.664 RESID 75 (F): -1.261 0.595 0.208 -1.221 2.062 0.766 RESID 76 (G): 3.454 ----- -0.846 0.193 ----- 0.224 RESID 77 (E): -2.781 0.279 -1.639 -1.866 1.259 -0.103 RESID 78 (G): 2.555 ----- 1.233 1.129 ----- 0.791 RESID 79 (A): 1.952 -0.388 1.525 1.851 -1.469 0.916 RESID 80 (D): -0.142 -0.275 -0.410 0.866 -1.695 0.008 RESID 81 (Q): 1.009 0.025 0.842 -0.504 2.781 -0.398 RESID 82 (A): 2.572 0.295 1.921 -0.061 1.487 0.023 RESID 83 (S): 0.660 -0.169 0.069 1.093 -0.114 0.423 RESID 84 (G): -1.999 ----- -0.452 0.763 ----- 0.047 RESID 85 (Y): -1.188 -0.073 -0.640 0.501 -0.292 -0.223 RESID 86 (V): 8.729 ----- ----- -0.295 0.972 0.373 RESID 88 (P): ----- 0.054 0.304 -0.867 0.137 ----- RESID 89 (A): 4.134 0.143 -0.446 0.009 1.859 0.249 RESID 90 (Q): 0.705 0.079 -1.537 -1.256 0.248 -0.262 DATA CS_STAT_INFO N RMS: 3.131 ppm Count: 81 Average Difference: -0.795 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 84 Average Difference: 0.122 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 79 Average Difference: -0.266 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 86 Average Difference: -0.294 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 79 Average Difference: -0.210 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 81 Average Difference: -0.205 +/- 0.552 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 127.096 -1.515 RESID 2 (A): HA 4.204 4.204 4.250 -0.046 RESID 2 (A): C 176.764 176.764 177.499 -0.735 RESID 2 (A): CA 52.280 52.280 53.138 -0.858 RESID 2 (A): CB 19.494 19.494 19.430 0.064 RESID 2 (A): H 8.203 8.203 8.434 -0.231 RESID 3 (R): N 123.058 123.058 115.962 7.096 RESID 3 (R): HA 4.247 4.247 4.458 -0.211 RESID 3 (R): C 174.914 174.914 174.349 0.565 RESID 3 (R): CA 55.678 55.678 55.177 0.501 RESID 3 (R): CB 31.276 31.276 33.262 -1.986 RESID 3 (R): H 8.649 8.649 7.924 0.725 RESID 4 (M): N 125.010 125.010 118.571 6.439 RESID 4 (M): HA 4.966 4.966 4.774 0.192 RESID 4 (M): C 176.144 176.144 174.595 1.549 RESID 4 (M): CA 53.311 53.311 54.883 -1.572 RESID 4 (M): CB 32.120 32.120 33.201 -1.081 RESID 4 (M): H 8.427 8.427 8.489 -0.062 RESID 5 (I): N 117.850 117.850 117.449 0.401 RESID 5 (I): HA 4.623 4.623 4.801 -0.178 RESID 5 (I): C 174.207 174.207 173.939 0.268 RESID 5 (I): CA 58.353 58.353 59.450 -1.097 RESID 5 (I): CB 42.910 42.910 42.177 0.733 RESID 5 (I): H 8.860 8.860 8.859 0.001 RESID 6 (H): N 120.378 120.378 118.020 2.358 RESID 6 (H): HA 4.301 4.301 5.105 -0.804 RESID 6 (H): C 173.087 173.087 175.019 -1.932 RESID 6 (H): CA 56.131 56.131 53.766 2.365 RESID 6 (H): CB 28.508 28.508 28.380 0.128 RESID 6 (H): H 8.506 8.506 8.272 0.234 RESID 7 (C): N 131.021 131.021 125.328 5.693 RESID 7 (C): HA 4.154 4.154 3.973 0.181 RESID 7 (C): C 177.621 177.621 175.549 2.072 RESID 7 (C): CA 61.346 61.346 59.404 1.942 RESID 7 (C): CB 31.004 31.004 27.442 3.562 RESID 7 (C): H 7.873 7.873 8.203 -0.330 RESID 8 (A): N 133.325 133.325 130.705 2.620 RESID 8 (A): HA 4.229 4.229 3.797 0.432 RESID 8 (A): C 178.608 178.608 177.099 1.509 RESID 8 (A): CA 54.478 54.478 53.662 0.816 RESID 8 (A): CB 19.264 19.264 17.517 1.747 RESID 8 (A): H 9.543 9.543 7.924 1.619 RESID 9 (K): N 122.128 122.128 117.033 5.095 RESID 9 (K): CA 56.353 56.353 57.850 -1.497 RESID 9 (K): CB 33.619 33.619 33.044 0.575 RESID 9 (K): H 9.739 9.739 7.724 2.015 RESID 10 (L): HA 4.194 4.194 4.495 -0.301 RESID 10 (L): C 178.870 178.870 178.041 0.829 RESID 10 (L): CA 55.934 55.934 55.415 0.519 RESID 10 (L): CB 42.693 42.693 43.267 -0.574 RESID 11 (G): N 107.385 107.385 104.007 3.378 RESID 11 (G): C 173.268 173.268 173.984 -0.716 RESID 11 (G): CA 46.756 46.756 44.855 1.901 RESID 11 (G): H 8.258 8.258 8.169 0.089 RESID 12 (K): N 112.456 112.456 119.316 -6.860 RESID 12 (K): HA 4.547 4.547 4.645 -0.098 RESID 12 (K): C 173.822 173.822 174.639 -0.817 RESID 12 (K): CA 53.523 53.523 53.963 -0.440 RESID 12 (K): CB 35.156 35.156 34.817 0.339 RESID 12 (K): H 6.772 6.772 7.822 -1.050 RESID 13 (E): N 121.058 121.058 120.039 1.019 RESID 13 (E): HA 4.874 4.874 4.559 0.315 RESID 13 (E): C 176.290 176.290 175.680 0.610 RESID 13 (E): CA 56.291 56.291 56.137 0.154 RESID 13 (E): CB 29.827 29.827 30.307 -0.480 RESID 13 (E): H 8.402 8.402 8.544 -0.142 RESID 14 (A): N 127.978 127.978 128.498 -0.520 RESID 14 (A): HA 4.514 4.514 4.685 -0.171 RESID 14 (A): C 175.156 175.156 175.188 -0.032 RESID 14 (A): CA 51.437 51.437 50.518 0.919 RESID 14 (A): CB 23.586 23.586 22.316 1.270 RESID 14 (A): H 9.330 9.330 8.935 0.395 RESID 15 (E): N 120.272 120.272 118.711 1.561 RESID 15 (E): HA 4.573 4.573 4.600 -0.027 RESID 15 (E): C 178.292 178.292 176.553 1.739 RESID 15 (E): CA 57.645 57.645 56.040 1.605 RESID 15 (E): CB 30.016 30.016 30.515 -0.499 RESID 15 (E): H 8.560 8.560 8.562 -0.002 RESID 16 (G): N 113.246 113.246 109.641 3.605 RESID 16 (G): C 172.877 172.877 174.071 -1.194 RESID 16 (G): CA 44.636 44.636 43.775 0.861 RESID 16 (G): H 9.236 9.236 8.178 1.058 RESID 17 (L): N 120.058 120.058 121.005 -0.947 RESID 17 (L): HA 3.960 3.960 4.125 -0.165 RESID 17 (L): C 177.457 177.457 176.732 0.725 RESID 17 (L): CA 55.375 55.375 56.029 -0.654 RESID 17 (L): CB 43.355 43.355 42.726 0.629 RESID 17 (L): H 9.482 9.482 7.867 1.615 RESID 18 (D): N 118.600 118.600 118.729 -0.129 RESID 18 (D): HA 4.531 4.531 4.834 -0.303 RESID 18 (D): C 175.929 175.929 174.678 1.251 RESID 18 (D): CA 56.544 56.544 54.145 2.399 RESID 18 (D): CB 41.655 41.655 41.056 0.599 RESID 18 (D): H 8.848 8.848 8.334 0.514 RESID 19 (F): N 113.195 113.195 119.722 -6.527 RESID 19 (F): CA 55.070 55.070 55.185 -0.115 RESID 19 (F): CB 38.588 38.588 41.619 -3.031 RESID 19 (F): H 7.108 7.108 7.450 -0.343 RESID 21 (P): HA 4.357 4.357 4.515 -0.158 RESID 21 (P): C 174.627 174.627 175.719 -1.092 RESID 21 (P): CA 63.914 63.914 64.161 -0.247 RESID 21 (P): CB 31.431 31.431 32.717 -1.286 RESID 22 (L): N 117.643 117.643 119.128 -1.485 RESID 22 (L): CA 51.462 51.462 52.010 -0.547 RESID 22 (L): CB 46.011 46.011 45.144 0.867 RESID 22 (L): H 6.788 6.788 7.316 -0.528 RESID 24 (G): N 105.443 105.443 113.607 -8.164 RESID 24 (G): C 175.297 175.297 174.413 0.884 RESID 24 (G): CA 45.381 45.381 45.467 -0.086 RESID 24 (G): H 8.367 8.367 7.548 0.819 RESID 25 (E): N 122.031 122.031 120.503 1.528 RESID 25 (E): HA 3.887 3.887 4.380 -0.493 RESID 25 (E): C 179.015 179.015 178.125 0.890 RESID 25 (E): CA 59.283 59.283 57.852 1.431 RESID 25 (E): CB 29.176 29.176 29.643 -0.467 RESID 25 (E): H 8.737 8.737 8.713 0.024 RESID 26 (L): N 120.531 120.531 120.892 -0.361 RESID 26 (L): HA 4.104 4.104 4.121 -0.017 RESID 26 (L): C 178.836 178.836 178.761 0.075 RESID 26 (L): CA 57.981 57.981 57.104 0.877 RESID 26 (L): CB 40.939 40.939 41.748 -0.809 RESID 26 (L): H 8.852 8.852 7.946 0.906 RESID 27 (G): N 102.599 102.599 105.722 -3.123 RESID 27 (G): C 175.874 175.874 175.707 0.167 RESID 27 (G): CA 48.024 48.024 47.141 0.883 RESID 27 (G): H 6.894 6.894 8.352 -1.458 RESID 28 (K): N 122.738 122.738 120.952 1.786 RESID 28 (K): HA 3.914 3.914 4.425 -0.511 RESID 28 (K): C 177.965 177.965 178.352 -0.387 RESID 28 (K): CA 59.844 59.844 58.971 0.873 RESID 28 (K): CB 32.169 32.169 32.476 -0.307 RESID 28 (K): H 7.449 7.449 7.578 -0.129 RESID 29 (R): N 119.988 119.988 116.301 3.687 RESID 29 (R): HA 3.998 3.998 4.306 -0.308 RESID 29 (R): CA 59.876 59.876 57.274 2.602 RESID 29 (R): CB 30.829 30.829 30.312 0.517 RESID 29 (R): H 8.194 8.194 7.817 0.377 RESID 30 (L): N 119.547 119.547 121.492 -1.945 RESID 30 (L): HA 3.849 3.849 4.189 -0.340 RESID 30 (L): C 177.351 177.351 178.118 -0.767 RESID 30 (L): CA 58.068 58.068 58.074 -0.006 RESID 30 (L): CB 41.547 41.547 42.470 -0.923 RESID 30 (L): H 8.333 8.333 7.953 0.380 RESID 31 (Y): N 118.033 118.033 117.525 0.508 RESID 31 (Y): HA 3.895 3.895 4.150 -0.255 RESID 31 (Y): C 178.434 178.434 176.355 2.079 RESID 31 (Y): CA 61.391 61.391 60.179 1.212 RESID 31 (Y): CB 39.083 39.083 37.931 1.152 RESID 31 (Y): H 8.106 8.106 8.276 -0.170 RESID 32 (E): N 117.126 117.126 114.977 2.149 RESID 32 (E): HA 3.926 3.926 3.811 0.115 RESID 32 (E): C 178.370 178.370 176.053 2.317 RESID 32 (E): CA 58.603 58.603 56.073 2.530 RESID 32 (E): CB 30.580 30.580 28.764 1.816 RESID 32 (E): H 8.260 8.260 7.728 0.532 RESID 33 (S): N 108.887 108.887 114.591 -5.704 RESID 33 (S): HA 4.910 4.910 4.400 0.510 RESID 33 (S): C 171.776 171.776 173.844 -2.068 RESID 33 (S): CA 60.399 60.399 59.204 1.195 RESID 33 (S): CB 67.057 67.057 65.364 1.693 RESID 33 (S): H 7.553 7.553 7.802 -0.249 RESID 34 (V): N 120.097 120.097 121.772 -1.675 RESID 34 (V): CA 61.287 61.287 61.105 0.182 RESID 34 (V): CB 34.048 34.048 33.241 0.807 RESID 34 (V): H 8.396 8.396 8.200 0.196 RESID 35 (S): HA 4.107 4.107 5.018 -0.911 RESID 35 (S): C 174.321 174.321 175.251 -0.930 RESID 35 (S): CA 58.771 58.771 56.502 2.269 RESID 35 (S): CB 66.899 66.899 65.405 1.494 RESID 36 (K): N 119.115 119.115 121.902 -2.787 RESID 36 (K): HA 4.016 4.016 4.065 -0.049 RESID 36 (K): C 179.407 179.407 178.062 1.345 RESID 36 (K): CA 60.728 60.728 58.831 1.897 RESID 36 (K): CB 32.746 32.746 32.464 0.282 RESID 36 (K): H 8.562 8.562 8.648 -0.086 RESID 37 (Q): N 118.142 118.142 118.078 0.064 RESID 37 (Q): HA 3.970 3.970 4.305 -0.335 RESID 37 (Q): C 177.580 177.580 178.024 -0.444 RESID 37 (Q): CA 59.134 59.134 58.074 1.060 RESID 37 (Q): CB 28.534 28.534 28.357 0.177 RESID 37 (Q): H 8.958 8.958 8.096 0.862 RESID 38 (A): N 121.173 121.173 123.320 -2.147 RESID 38 (A): HA 4.409 4.409 4.154 0.255 RESID 38 (A): C 181.081 181.081 179.091 1.990 RESID 38 (A): CA 55.065 55.065 54.308 0.757 RESID 38 (A): CB 19.574 19.574 17.977 1.597 RESID 38 (A): H 8.233 8.233 8.085 0.148 RESID 39 (W): N 121.046 121.046 120.612 0.434 RESID 39 (W): HA 4.898 4.898 4.287 0.611 RESID 39 (W): C 176.886 176.886 177.510 -0.624 RESID 39 (W): CA 60.403 60.403 60.347 0.056 RESID 39 (W): CB 30.640 30.640 29.573 1.067 RESID 39 (W): H 8.891 8.891 8.380 0.511 RESID 40 (Q): N 117.010 117.010 116.082 0.928 RESID 40 (Q): HA 3.715 3.715 3.721 -0.006 RESID 40 (Q): C 179.512 179.512 178.285 1.227 RESID 40 (Q): CA 59.159 59.159 58.697 0.462 RESID 40 (Q): CB 27.821 27.821 27.692 0.129 RESID 40 (Q): H 8.541 8.541 7.714 0.827 RESID 41 (D): N 120.036 120.036 120.687 -0.651 RESID 41 (D): HA 4.396 4.396 4.423 -0.027 RESID 41 (D): C 179.637 179.637 177.809 1.828 RESID 41 (D): CA 57.571 57.571 56.483 1.088 RESID 41 (D): CB 40.205 40.205 40.704 -0.499 RESID 41 (D): H 8.119 8.119 7.537 0.582 RESID 42 (W): N 123.295 123.295 121.826 1.469 RESID 42 (W): HA 3.992 3.992 4.379 -0.387 RESID 42 (W): C 176.559 176.559 177.267 -0.708 RESID 42 (W): CA 58.825 58.825 59.121 -0.296 RESID 42 (W): CB 30.101 30.101 30.528 -0.427 RESID 42 (W): H 8.015 8.015 8.117 -0.102 RESID 43 (L): N 118.444 118.444 117.121 1.323 RESID 43 (L): HA 3.073 3.073 3.247 -0.174 RESID 43 (L): C 180.127 180.127 178.234 1.893 RESID 43 (L): CA 57.710 57.710 57.299 0.411 RESID 43 (L): CB 40.675 40.675 40.731 -0.056 RESID 43 (L): H 8.027 8.027 7.706 0.321 RESID 44 (K): N 117.577 117.577 118.927 -1.350 RESID 44 (K): HA 3.871 3.871 3.853 0.018 RESID 44 (K): C 179.010 179.010 178.762 0.248 RESID 44 (K): CA 59.496 59.496 59.026 0.470 RESID 44 (K): CB 32.301 32.301 32.073 0.228 RESID 44 (K): H 7.065 7.065 7.443 -0.378 RESID 45 (Q): N 120.755 120.755 118.573 2.182 RESID 45 (Q): HA 3.834 3.834 3.929 -0.095 RESID 45 (Q): C 177.807 177.807 178.106 -0.299 RESID 45 (Q): CA 57.760 57.760 58.636 -0.876 RESID 45 (Q): CB 27.623 27.623 27.906 -0.283 RESID 45 (Q): H 7.033 7.033 7.556 -0.523 RESID 46 (Q): N 120.768 120.768 118.362 2.406 RESID 46 (Q): HA 3.065 3.065 3.793 -0.728 RESID 46 (Q): C 177.167 177.167 178.098 -0.931 RESID 46 (Q): CA 59.136 59.136 59.166 -0.030 RESID 46 (Q): CB 28.416 28.416 27.972 0.444 RESID 46 (Q): H 8.346 8.346 7.632 0.714 RESID 47 (T): N 114.925 114.925 115.576 -0.651 RESID 47 (T): HA 3.690 3.690 4.175 -0.485 RESID 47 (T): C 175.615 175.615 176.169 -0.554 RESID 47 (T): CA 66.804 66.804 64.967 1.837 RESID 47 (T): CB 68.895 68.895 68.495 0.400 RESID 47 (T): H 7.629 7.629 7.469 0.160 RESID 48 (M): N 120.050 120.050 121.693 -1.643 RESID 48 (M): HA 4.117 4.117 3.955 0.162 RESID 48 (M): C 177.928 177.928 178.039 -0.111 RESID 48 (M): CA 59.041 59.041 59.993 -0.952 RESID 48 (M): CB 31.985 31.985 32.237 -0.252 RESID 48 (M): H 7.077 7.077 7.728 -0.651 RESID 49 (L): N 120.156 120.156 118.920 1.236 RESID 49 (L): HA 3.991 3.991 4.162 -0.171 RESID 49 (L): C 180.284 180.284 179.124 1.160 RESID 49 (L): CA 58.157 58.157 57.666 0.491 RESID 49 (L): CB 42.723 42.723 40.935 1.788 RESID 49 (L): H 7.982 7.982 8.569 -0.587 RESID 50 (I): N 119.987 119.987 119.600 0.387 RESID 50 (I): HA 3.487 3.487 3.536 -0.049 RESID 50 (I): C 178.074 178.074 177.595 0.479 RESID 50 (I): CA 65.734 65.734 65.386 0.348 RESID 50 (I): CB 38.622 38.622 37.579 1.043 RESID 50 (I): H 8.275 8.275 7.487 0.788 RESID 51 (N): N 117.331 117.331 116.416 0.915 RESID 51 (N): HA 4.493 4.493 4.498 -0.005 RESID 51 (N): C 178.621 178.621 176.618 2.003 RESID 51 (N): CA 55.787 55.787 55.677 0.110 RESID 51 (N): CB 38.273 38.273 39.247 -0.974 RESID 51 (N): H 7.902 7.902 7.984 -0.082 RESID 52 (E): N 120.128 120.128 118.965 1.163 RESID 52 (E): HA 4.006 4.006 4.216 -0.210 RESID 52 (E): C 177.628 177.628 177.795 -0.167 RESID 52 (E): CA 59.034 59.034 57.918 1.116 RESID 52 (E): CB 29.714 29.714 29.843 -0.129 RESID 52 (E): H 8.958 8.958 8.051 0.907 RESID 53 (N): N 112.872 112.872 113.587 -0.715 RESID 53 (N): HA 4.666 4.666 4.764 -0.098 RESID 53 (N): C 173.022 173.022 174.480 -1.458 RESID 53 (N): CA 53.416 53.416 53.335 0.081 RESID 53 (N): CB 38.938 38.938 40.655 -1.717 RESID 53 (N): H 7.535 7.535 8.109 -0.574 RESID 54 (R): N 118.579 118.579 116.683 1.896 RESID 54 (R): HA 3.975 3.975 4.044 -0.069 RESID 54 (R): C 176.170 176.170 175.439 0.731 RESID 54 (R): CA 56.615 56.615 56.706 -0.091 RESID 54 (R): CB 27.180 27.180 26.873 0.307 RESID 54 (R): H 7.696 7.696 7.684 0.012 RESID 55 (L): N 116.705 116.705 118.905 -2.200 RESID 55 (L): HA 4.097 4.097 4.213 -0.116 RESID 55 (L): C 176.242 176.242 177.284 -1.042 RESID 55 (L): CA 55.099 55.099 54.409 0.690 RESID 55 (L): CB 42.694 42.694 42.545 0.149 RESID 55 (L): H 7.927 7.927 7.517 0.410 RESID 56 (N): N 120.616 120.616 118.364 2.252 RESID 56 (N): HA 4.708 4.708 4.893 -0.185 RESID 56 (N): C 176.058 176.058 175.785 0.273 RESID 56 (N): CA 51.440 51.440 52.150 -0.710 RESID 56 (N): CB 38.554 38.554 38.763 -0.208 RESID 56 (N): H 8.530 8.530 8.509 0.021 RESID 57 (M): N 121.659 121.659 123.420 -1.761 RESID 57 (M): HA 4.341 4.341 4.077 0.264 RESID 57 (M): C 176.694 176.694 177.181 -0.487 RESID 57 (M): CA 55.717 55.717 58.662 -2.945 RESID 57 (M): CB 30.266 30.266 32.513 -2.247 RESID 57 (M): H 8.628 8.628 8.223 0.405 RESID 58 (A): N 120.515 120.515 120.007 0.508 RESID 58 (A): HA 4.267 4.267 4.156 0.111 RESID 58 (A): C 177.625 177.625 177.879 -0.254 RESID 58 (A): CA 52.643 52.643 53.553 -0.910 RESID 58 (A): CB 18.667 18.667 18.747 -0.080 RESID 58 (A): H 7.988 7.988 7.993 -0.005 RESID 59 (D): N 121.926 121.926 116.827 5.099 RESID 59 (D): CA 50.871 50.871 51.463 -0.592 RESID 59 (D): CB 42.450 42.450 41.267 1.183 RESID 59 (D): H 8.024 8.024 7.643 0.381 RESID 60 (P): HA 4.186 4.186 4.377 -0.191 RESID 60 (P): C 179.232 179.232 177.971 1.261 RESID 60 (P): CA 65.347 65.347 64.321 1.026 RESID 60 (P): CB 32.399 32.399 32.329 0.070 RESID 61 (R): N 117.390 117.390 118.705 -1.315 RESID 61 (R): HA 4.107 4.107 4.118 -0.011 RESID 61 (R): C 179.817 179.817 178.382 1.435 RESID 61 (R): CA 59.098 59.098 58.733 0.366 RESID 61 (R): CB 29.670 29.670 29.011 0.659 RESID 61 (R): H 8.597 8.597 8.551 0.046 RESID 62 (A): N 124.172 124.172 120.235 3.937 RESID 62 (A): HA 4.201 4.201 4.310 -0.109 RESID 62 (A): C 179.726 179.726 179.665 0.061 RESID 62 (A): CA 55.011 55.011 54.459 0.552 RESID 62 (A): CB 19.251 19.251 18.616 0.635 RESID 62 (A): H 7.597 7.597 7.648 -0.051 RESID 63 (R): N 116.483 116.483 117.802 -1.319 RESID 63 (R): HA 3.985 3.985 4.300 -0.315 RESID 63 (R): C 179.234 179.234 178.533 0.701 RESID 63 (R): CA 60.029 60.029 58.928 1.101 RESID 63 (R): CB 29.806 29.806 30.342 -0.536 RESID 63 (R): H 7.640 7.640 8.162 -0.522 RESID 64 (Q): N 119.143 119.143 119.275 -0.132 RESID 64 (Q): HA 4.095 4.095 4.214 -0.119 RESID 64 (Q): C 178.261 178.261 177.110 1.151 RESID 64 (Q): CA 59.183 59.183 58.428 0.755 RESID 64 (Q): CB 28.266 28.266 29.211 -0.945 RESID 64 (Q): H 8.114 8.114 8.429 -0.315 RESID 65 (Y): N 121.413 121.413 118.803 2.610 RESID 65 (Y): HA 4.321 4.321 4.461 -0.140 RESID 65 (Y): C 180.478 180.478 176.195 4.283 RESID 65 (Y): CA 61.407 61.407 60.552 0.855 RESID 65 (Y): CB 37.831 37.831 39.240 -1.409 RESID 65 (Y): H 7.929 7.929 7.677 0.252 RESID 66 (L): N 119.499 119.499 119.110 0.389 RESID 66 (L): HA 3.870 3.870 4.109 -0.239 RESID 66 (L): C 180.847 180.847 179.100 1.747 RESID 66 (L): CA 57.959 57.959 57.172 0.787 RESID 66 (L): CB 41.522 41.522 42.597 -1.075 RESID 66 (L): H 8.328 8.328 7.778 0.550 RESID 67 (M): N 122.316 122.316 116.871 5.445 RESID 67 (M): HA 4.100 4.100 4.240 -0.140 RESID 67 (M): C 178.402 178.402 177.427 0.975 RESID 67 (M): CA 59.693 59.693 59.140 0.553 RESID 67 (M): CB 32.202 32.202 32.240 -0.038 RESID 67 (M): H 8.480 8.480 7.670 0.810 RESID 68 (K): N 120.460 120.460 117.620 2.840 RESID 68 (K): HA 4.160 4.160 4.165 -0.005 RESID 68 (K): C 179.963 179.963 178.710 1.253 RESID 68 (K): CA 58.857 58.857 58.433 0.424 RESID 68 (K): CB 31.276 31.276 31.247 0.029 RESID 68 (K): H 8.024 8.024 7.982 0.042 RESID 69 (Q): N 117.834 117.834 118.905 -1.071 RESID 69 (Q): HA 3.858 3.858 4.304 -0.446 RESID 69 (Q): C 178.013 178.013 177.309 0.704 RESID 69 (Q): CA 58.097 58.097 58.123 -0.026 RESID 69 (Q): CB 27.601 27.601 28.761 -1.160 RESID 69 (Q): H 8.281 8.281 8.073 0.208 RESID 70 (T): N 119.066 119.066 115.038 4.028 RESID 70 (T): HA 2.666 2.666 4.108 -1.442 RESID 70 (T): C 175.189 175.189 175.399 -0.210 RESID 70 (T): CA 66.732 66.732 65.851 0.881 RESID 70 (T): CB 68.451 68.451 68.504 -0.053 RESID 70 (T): H 8.245 8.245 7.728 0.517 RESID 71 (E): N 121.112 121.112 121.950 -0.838 RESID 71 (E): HA 3.873 3.873 4.102 -0.229 RESID 71 (E): C 177.903 177.903 178.242 -0.339 RESID 71 (E): CA 60.325 60.325 59.344 0.981 RESID 71 (E): CB 30.065 30.065 29.773 0.292 RESID 71 (E): H 7.872 7.872 8.119 -0.247 RESID 72 (K): N 118.112 118.112 118.128 -0.016 RESID 72 (K): HA 3.853 3.853 4.277 -0.424 RESID 72 (K): C 178.447 178.447 178.900 -0.453 RESID 72 (K): CA 59.199 59.199 58.630 0.569 RESID 72 (K): CB 32.705 32.705 31.727 0.978 RESID 72 (K): H 7.932 7.932 7.593 0.339 RESID 73 (Y): N 119.703 119.703 119.597 0.106 RESID 73 (Y): HA 3.704 3.704 4.211 -0.507 RESID 73 (Y): C 176.953 176.953 176.638 0.315 RESID 73 (Y): CA 61.540 61.540 61.307 0.233 RESID 73 (Y): CB 38.266 38.266 38.318 -0.052 RESID 73 (Y): H 7.800 7.800 7.625 0.175 RESID 74 (F): N 111.749 111.749 117.493 -5.744 RESID 74 (F): HA 3.886 3.886 3.978 -0.092 RESID 74 (F): C 176.300 176.300 177.161 -0.861 RESID 74 (F): CA 61.784 61.784 59.129 2.655 RESID 74 (F): CB 39.690 39.690 39.739 -0.049 RESID 74 (F): H 7.139 7.139 7.625 -0.486 RESID 75 (F): N 114.845 114.845 116.914 -2.069 RESID 75 (F): HA 5.009 5.009 4.092 0.917 RESID 75 (F): C 176.448 176.448 177.223 -0.775 RESID 75 (F): CA 56.575 56.575 57.505 -0.930 RESID 75 (F): CB 40.353 40.353 38.299 2.054 RESID 75 (F): H 8.275 8.275 7.324 0.951 RESID 76 (G): N 109.977 109.977 107.769 2.208 RESID 76 (G): C 173.602 173.602 176.002 -2.400 RESID 76 (G): CA 45.375 45.375 46.958 -1.583 RESID 76 (G): H 7.836 7.836 8.421 -0.585 RESID 77 (E): N 120.068 120.068 123.787 -3.719 RESID 77 (E): HA 4.259 4.259 4.428 -0.169 RESID 77 (E): C 176.925 176.925 176.894 0.031 RESID 77 (E): CA 56.647 56.647 55.392 1.255 RESID 77 (E): CB 30.694 30.694 31.099 -0.405 RESID 77 (E): H 8.445 8.445 8.266 0.179 RESID 78 (G): N 110.135 110.135 111.416 -1.281 RESID 78 (G): C 174.241 174.241 174.710 -0.469 RESID 78 (G): CA 45.368 45.368 45.453 -0.085 RESID 78 (G): H 8.457 8.457 7.864 0.593 RESID 79 (A): N 123.773 123.773 123.648 0.125 RESID 79 (A): HA 4.208 4.208 4.121 0.087 RESID 79 (A): C 177.657 177.657 176.958 0.699 RESID 79 (A): CA 52.782 52.782 52.604 0.178 RESID 79 (A): CB 19.145 19.145 19.176 -0.031 RESID 79 (A): H 8.195 8.195 8.138 0.057 RESID 80 (D): N 118.833 118.833 120.955 -2.122 RESID 80 (D): HA 4.473 4.473 4.587 -0.114 RESID 80 (D): C 176.374 176.374 175.012 1.362 RESID 80 (D): CA 54.383 54.383 53.416 0.967 RESID 80 (D): CB 40.940 40.940 42.276 -1.336 RESID 80 (D): H 8.347 8.347 8.352 -0.005 RESID 81 (Q): N 120.376 120.376 122.317 -1.941 RESID 81 (Q): HA 4.225 4.225 4.209 0.016 RESID 81 (Q): C 176.029 176.029 174.093 1.936 RESID 81 (Q): CA 55.969 55.969 55.983 -0.014 RESID 81 (Q): CB 29.242 29.242 29.319 -0.077 RESID 81 (Q): H 8.188 8.188 8.412 -0.224 RESID 82 (A): N 124.734 124.734 124.700 0.034 RESID 82 (A): HA 4.271 4.271 4.560 -0.289 RESID 82 (A): C 178.011 178.011 176.323 1.688 RESID 82 (A): CA 52.680 52.680 52.053 0.627 RESID 82 (A): CB 19.023 19.023 19.577 -0.554 RESID 82 (A): H 8.307 8.307 8.476 -0.169 RESID 83 (S): N 114.999 114.999 116.440 -1.441 RESID 83 (S): HA 4.368 4.368 4.693 -0.325 RESID 83 (S): C 175.141 175.141 173.186 1.955 RESID 83 (S): CA 58.843 58.843 58.300 0.543 RESID 83 (S): CB 63.849 63.849 64.388 -0.539 RESID 83 (S): H 8.269 8.269 8.429 -0.160 RESID 84 (G): N 110.722 110.722 111.026 -0.304 RESID 84 (G): C 173.457 173.457 172.434 1.023 RESID 84 (G): CA 45.168 45.168 44.394 0.774 RESID 84 (G): H 8.324 8.324 8.432 -0.108 RESID 85 (Y): N 121.054 121.054 122.453 -1.399 RESID 85 (Y): HA 4.395 4.395 5.333 -0.938 RESID 85 (Y): C 174.866 174.866 176.394 -1.528 RESID 85 (Y): CA 58.433 58.433 57.275 1.158 RESID 85 (Y): CB 38.856 38.856 40.490 -1.634 RESID 85 (Y): H 7.982 7.982 8.732 -0.750 RESID 86 (V): N 127.973 127.973 120.091 7.882 RESID 86 (V): CA 58.815 58.815 60.037 -1.222 RESID 86 (V): CB 33.360 33.360 32.398 0.962 RESID 86 (V): H 7.734 7.734 8.514 -0.780 RESID 88 (P): HA 4.320 4.320 4.475 -0.155 RESID 88 (P): C 176.654 176.654 175.404 1.250 RESID 88 (P): CA 62.735 62.735 62.785 -0.050 RESID 88 (P): CB 32.007 32.007 32.202 -0.195 RESID 89 (A): N 124.497 124.497 121.335 3.162 RESID 89 (A): HA 4.213 4.213 4.929 -0.716 RESID 89 (A): C 177.739 177.739 175.966 1.773 RESID 89 (A): CA 52.564 52.564 51.724 0.840 RESID 89 (A): CB 19.103 19.103 21.325 -2.222 RESID 89 (A): H 8.332 8.332 8.774 -0.442 RESID 90 (Q): N 119.712 119.712 120.270 -0.558 RESID 90 (Q): HA 4.301 4.301 5.022 -0.721 RESID 90 (Q): C 175.302 175.302 175.499 -0.197 RESID 90 (Q): CA 55.717 55.717 55.164 0.553 RESID 90 (Q): CB 29.764 29.764 30.420 -0.656 RESID 90 (Q): H 8.338 8.338 9.325 -0.987 N HA C CA CB H RESID 3 (R): 7.096 -0.211 0.565 0.501 -1.986 0.725 RESID 4 (M): 6.439 0.192 1.549 -1.572 -1.081 -0.062 RESID 5 (I): 0.401 -0.178 0.268 -1.097 0.733 0.001 RESID 6 (H): 2.358 -0.804 -1.932 2.365 0.128 0.234 RESID 7 (C): 5.693 0.181 2.072 1.942 3.562 -0.330 RESID 8 (A): 2.620 0.432 1.509 0.816 1.747 1.619 RESID 9 (K): 5.095 ----- ----- -1.497 0.575 2.015 RESID 10 (L): ----- -0.301 0.829 0.519 -0.574 ----- RESID 11 (G): 3.378 ----- -0.716 1.901 ----- 0.089 RESID 12 (K): -6.860 -0.098 -0.817 -0.440 0.339 -1.050 RESID 13 (E): 1.019 0.315 0.610 0.154 -0.480 -0.142 RESID 14 (A): -0.520 -0.171 -0.032 0.919 1.270 0.395 RESID 15 (E): 1.561 -0.027 1.739 1.605 -0.499 -0.002 RESID 16 (G): 3.605 ----- -1.194 0.861 ----- 1.058 RESID 17 (L): -0.947 -0.165 0.725 -0.654 0.629 1.615 RESID 18 (D): -0.129 -0.303 1.251 2.399 0.599 0.514 RESID 19 (F): -6.527 ----- ----- -0.115 -3.031 -0.343 RESID 21 (P): ----- -0.158 -1.092 -0.247 -1.286 ----- RESID 22 (L): -1.485 ----- ----- -0.547 0.867 -0.528 RESID 24 (G): -8.164 ----- 0.884 -0.086 ----- 0.819 RESID 25 (E): 1.528 -0.493 0.890 1.431 -0.467 0.024 RESID 26 (L): -0.361 -0.017 0.075 0.877 -0.809 0.906 RESID 27 (G): -3.123 ----- 0.167 0.883 ----- -1.458 RESID 28 (K): 1.786 -0.511 -0.387 0.873 -0.307 -0.129 RESID 29 (R): 3.687 -0.308 ----- 2.602 0.517 0.377 RESID 30 (L): -1.945 -0.340 -0.767 -0.006 -0.923 0.380 RESID 31 (Y): 0.508 -0.255 2.079 1.212 1.152 -0.170 RESID 32 (E): 2.149 0.115 2.317 2.530 1.816 0.532 RESID 33 (S): -5.704 0.510 -2.068 1.195 1.693 -0.249 RESID 34 (V): -1.675 ----- ----- 0.182 0.807 0.196 RESID 35 (S): ----- -0.911 -0.930 2.269 1.494 ----- RESID 36 (K): -2.787 -0.049 1.345 1.897 0.282 -0.086 RESID 37 (Q): 0.064 -0.335 -0.444 1.060 0.177 0.862 RESID 38 (A): -2.147 0.255 1.990 0.757 1.597 0.148 RESID 39 (W): 0.434 0.611 -0.624 0.056 1.067 0.511 RESID 40 (Q): 0.928 -0.006 1.227 0.462 0.129 0.827 RESID 41 (D): -0.651 -0.027 1.828 1.088 -0.499 0.582 RESID 42 (W): 1.469 -0.387 -0.708 -0.296 -0.427 -0.102 RESID 43 (L): 1.323 -0.174 1.893 0.411 -0.056 0.321 RESID 44 (K): -1.350 0.018 0.248 0.470 0.228 -0.378 RESID 45 (Q): 2.182 -0.095 -0.299 -0.876 -0.283 -0.523 RESID 46 (Q): 2.406 -0.728 -0.931 -0.030 0.444 0.714 RESID 47 (T): -0.651 -0.485 -0.554 1.837 0.400 0.160 RESID 48 (M): -1.643 0.162 -0.111 -0.952 -0.252 -0.651 RESID 49 (L): 1.236 -0.171 1.160 0.491 1.788 -0.587 RESID 50 (I): 0.387 -0.049 0.479 0.348 1.043 0.788 RESID 51 (N): 0.915 -0.005 2.003 0.110 -0.974 -0.082 RESID 52 (E): 1.163 -0.210 -0.167 1.116 -0.129 0.907 RESID 53 (N): -0.715 -0.098 -1.458 0.081 -1.717 -0.574 RESID 54 (R): 1.896 -0.069 0.731 -0.091 0.307 0.012 RESID 55 (L): -2.200 -0.116 -1.042 0.690 0.149 0.410 RESID 56 (N): 2.252 -0.185 0.273 -0.710 -0.208 0.021 RESID 57 (M): -1.761 0.264 -0.487 -2.945 -2.247 0.405 RESID 58 (A): 0.508 0.111 -0.254 -0.910 -0.080 -0.005 RESID 59 (D): 5.099 ----- ----- -0.592 1.183 0.381 RESID 60 (P): ----- -0.191 1.261 1.026 0.070 ----- RESID 61 (R): -1.315 -0.011 1.435 0.366 0.659 0.046 RESID 62 (A): 3.937 -0.109 0.061 0.552 0.635 -0.051 RESID 63 (R): -1.319 -0.315 0.701 1.101 -0.536 -0.522 RESID 64 (Q): -0.132 -0.119 1.151 0.755 -0.945 -0.315 RESID 65 (Y): 2.610 -0.140 4.283 0.855 -1.409 0.252 RESID 66 (L): 0.389 -0.239 1.747 0.787 -1.075 0.550 RESID 67 (M): 5.445 -0.140 0.975 0.553 -0.038 0.810 RESID 68 (K): 2.840 -0.005 1.253 0.424 0.029 0.042 RESID 69 (Q): -1.071 -0.446 0.704 -0.026 -1.160 0.208 RESID 70 (T): 4.028 -1.442 -0.210 0.881 -0.053 0.517 RESID 71 (E): -0.838 -0.229 -0.339 0.981 0.292 -0.247 RESID 72 (K): -0.016 -0.424 -0.453 0.569 0.978 0.339 RESID 73 (Y): 0.106 -0.507 0.315 0.233 -0.052 0.175 RESID 74 (F): -5.744 -0.092 -0.861 2.655 -0.049 -0.486 RESID 75 (F): -2.069 0.917 -0.775 -0.930 2.054 0.951 RESID 76 (G): 2.208 ----- -2.400 -1.583 ----- -0.585 RESID 77 (E): -3.719 -0.169 0.031 1.255 -0.405 0.179 RESID 78 (G): -1.281 ----- -0.469 -0.085 ----- 0.593 RESID 79 (A): 0.125 0.087 0.699 0.178 -0.031 0.057 RESID 80 (D): -2.122 -0.114 1.362 0.967 -1.336 -0.005 RESID 81 (Q): -1.941 0.016 1.936 -0.014 -0.077 -0.224 RESID 82 (A): 0.034 -0.289 1.688 0.627 -0.554 -0.169 RESID 83 (S): -1.441 -0.325 1.955 0.543 -0.539 -0.160 RESID 84 (G): -0.304 ----- 1.023 0.774 ----- -0.108 RESID 85 (Y): -1.399 -0.938 -1.528 1.158 -1.634 -0.750 RESID 86 (V): 7.882 ----- ----- -1.222 0.962 -0.780 RESID 88 (P): ----- -0.155 1.250 -0.050 -0.195 ----- RESID 89 (A): 3.162 -0.716 1.773 0.840 -2.222 -0.442 RESID 90 (Q): -0.558 -0.721 -0.197 0.553 -0.656 -0.987 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 81 Average Difference: -0.319 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 84 Average Difference: 0.143 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.261 ppm Count: 79 Average Difference: -0.397 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 86 Average Difference: -0.455 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 79 Average Difference: -0.015 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 81 Average Difference: -0.120 +/- 0.598 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 126.330 -0.749 RESID 2 (A): HA 4.204 4.204 4.445 -0.241 RESID 2 (A): C 176.764 176.764 177.428 -0.664 RESID 2 (A): CA 52.280 52.280 53.078 -0.798 RESID 2 (A): CB 19.494 19.494 19.176 0.318 RESID 2 (A): H 8.203 8.203 8.440 -0.237 RESID 3 (R): N 123.058 123.058 116.345 6.713 RESID 3 (R): HA 4.247 4.247 4.563 -0.316 RESID 3 (R): C 174.914 174.914 174.063 0.851 RESID 3 (R): CA 55.678 55.678 55.405 0.273 RESID 3 (R): CB 31.276 31.276 33.359 -2.083 RESID 3 (R): H 8.649 8.649 7.800 0.849 RESID 4 (M): N 125.010 125.010 118.877 6.133 RESID 4 (M): HA 4.966 4.966 4.751 0.215 RESID 4 (M): C 176.144 176.144 174.719 1.425 RESID 4 (M): CA 53.311 53.311 55.033 -1.722 RESID 4 (M): CB 32.120 32.120 33.439 -1.319 RESID 4 (M): H 8.427 8.427 8.450 -0.023 RESID 5 (I): N 117.850 117.850 116.751 1.099 RESID 5 (I): HA 4.623 4.623 4.625 -0.002 RESID 5 (I): C 174.207 174.207 173.746 0.461 RESID 5 (I): CA 58.353 58.353 59.167 -0.814 RESID 5 (I): CB 42.910 42.910 41.750 1.160 RESID 5 (I): H 8.860 8.860 8.597 0.263 RESID 6 (H): N 120.378 120.378 118.060 2.318 RESID 6 (H): HA 4.301 4.301 5.051 -0.750 RESID 6 (H): C 173.087 173.087 175.012 -1.925 RESID 6 (H): CA 56.131 56.131 53.613 2.518 RESID 6 (H): CB 28.508 28.508 28.032 0.476 RESID 6 (H): H 8.506 8.506 8.087 0.419 RESID 7 (C): N 131.021 131.021 124.997 6.024 RESID 7 (C): HA 4.154 4.154 3.951 0.203 RESID 7 (C): C 177.621 177.621 175.708 1.913 RESID 7 (C): CA 61.346 61.346 60.571 0.775 RESID 7 (C): CB 31.004 31.004 28.927 2.077 RESID 7 (C): H 7.873 7.873 8.160 -0.287 RESID 8 (A): N 133.325 133.325 130.838 2.487 RESID 8 (A): HA 4.229 4.229 3.986 0.243 RESID 8 (A): C 178.608 178.608 177.046 1.562 RESID 8 (A): CA 54.478 54.478 53.221 1.257 RESID 8 (A): CB 19.264 19.264 17.837 1.427 RESID 8 (A): H 9.543 9.543 8.076 1.467 RESID 9 (K): N 122.128 122.128 117.381 4.747 RESID 9 (K): CA 56.353 56.353 57.523 -1.169 RESID 9 (K): CB 33.619 33.619 33.050 0.569 RESID 9 (K): H 9.739 9.739 7.717 2.022 RESID 10 (L): HA 4.194 4.194 4.491 -0.297 RESID 10 (L): C 178.870 178.870 177.554 1.316 RESID 10 (L): CA 55.934 55.934 54.970 0.964 RESID 10 (L): CB 42.693 42.693 43.363 -0.670 RESID 11 (G): N 107.385 107.385 105.404 1.981 RESID 11 (G): C 173.268 173.268 174.252 -0.984 RESID 11 (G): CA 46.756 46.756 44.894 1.862 RESID 11 (G): H 8.258 8.258 8.000 0.258 RESID 12 (K): N 112.456 112.456 119.248 -6.792 RESID 12 (K): HA 4.547 4.547 4.661 -0.114 RESID 12 (K): C 173.822 173.822 174.778 -0.956 RESID 12 (K): CA 53.523 53.523 53.919 -0.396 RESID 12 (K): CB 35.156 35.156 34.351 0.805 RESID 12 (K): H 6.772 6.772 7.800 -1.028 RESID 13 (E): N 121.058 121.058 119.955 1.103 RESID 13 (E): HA 4.874 4.874 4.641 0.233 RESID 13 (E): C 176.290 176.290 175.767 0.523 RESID 13 (E): CA 56.291 56.291 55.665 0.626 RESID 13 (E): CB 29.827 29.827 29.921 -0.094 RESID 13 (E): H 8.402 8.402 8.449 -0.047 RESID 14 (A): N 127.978 127.978 128.612 -0.634 RESID 14 (A): HA 4.514 4.514 4.685 -0.171 RESID 14 (A): C 175.156 175.156 175.351 -0.195 RESID 14 (A): CA 51.437 51.437 50.527 0.910 RESID 14 (A): CB 23.586 23.586 22.067 1.520 RESID 14 (A): H 9.330 9.330 8.775 0.555 RESID 15 (E): N 120.272 120.272 119.287 0.985 RESID 15 (E): HA 4.573 4.573 4.442 0.131 RESID 15 (E): C 178.292 178.292 176.882 1.410 RESID 15 (E): CA 57.645 57.645 56.264 1.381 RESID 15 (E): CB 30.016 30.016 30.076 -0.059 RESID 15 (E): H 8.560 8.560 8.550 0.010 RESID 16 (G): N 113.246 113.246 109.941 3.305 RESID 16 (G): C 172.877 172.877 173.634 -0.757 RESID 16 (G): CA 44.636 44.636 44.013 0.623 RESID 16 (G): H 9.236 9.236 8.280 0.956 RESID 17 (L): N 120.058 120.058 119.425 0.633 RESID 17 (L): HA 3.960 3.960 4.148 -0.188 RESID 17 (L): C 177.457 177.457 176.579 0.878 RESID 17 (L): CA 55.375 55.375 56.520 -1.145 RESID 17 (L): CB 43.355 43.355 42.909 0.446 RESID 17 (L): H 9.482 9.482 7.786 1.696 RESID 18 (D): N 118.600 118.600 117.939 0.661 RESID 18 (D): HA 4.531 4.531 4.751 -0.220 RESID 18 (D): C 175.929 175.929 174.473 1.456 RESID 18 (D): CA 56.544 56.544 54.048 2.496 RESID 18 (D): CB 41.655 41.655 40.872 0.783 RESID 18 (D): H 8.848 8.848 8.342 0.506 RESID 19 (F): N 113.195 113.195 118.836 -5.641 RESID 19 (F): CA 55.070 55.070 55.495 -0.424 RESID 19 (F): CB 38.588 38.588 41.078 -2.490 RESID 19 (F): H 7.108 7.108 7.352 -0.244 RESID 21 (P): HA 4.357 4.357 4.416 -0.059 RESID 21 (P): C 174.627 174.627 176.492 -1.865 RESID 21 (P): CA 63.914 63.914 64.245 -0.331 RESID 21 (P): CB 31.431 31.431 32.475 -1.044 RESID 22 (L): N 117.643 117.643 114.811 2.832 RESID 22 (L): CA 51.462 51.462 55.041 -3.579 RESID 22 (L): CB 46.011 46.011 41.124 4.887 RESID 22 (L): H 6.788 6.788 7.502 -0.714 RESID 24 (G): N 105.443 105.443 107.810 -2.367 RESID 24 (G): C 175.297 175.297 175.062 0.235 RESID 24 (G): CA 45.381 45.381 45.295 0.086 RESID 24 (G): H 8.367 8.367 8.590 -0.223 RESID 25 (E): N 122.031 122.031 118.764 3.267 RESID 25 (E): HA 3.887 3.887 4.202 -0.315 RESID 25 (E): C 179.015 179.015 177.065 1.950 RESID 25 (E): CA 59.283 59.283 57.808 1.475 RESID 25 (E): CB 29.176 29.176 28.965 0.211 RESID 25 (E): H 8.737 8.737 8.443 0.294 RESID 26 (L): N 120.531 120.531 121.152 -0.621 RESID 26 (L): HA 4.104 4.104 4.162 -0.058 RESID 26 (L): C 178.836 178.836 178.134 0.702 RESID 26 (L): CA 57.981 57.981 55.732 2.249 RESID 26 (L): CB 40.939 40.939 41.967 -1.028 RESID 26 (L): H 8.852 8.852 8.162 0.690 RESID 27 (G): N 102.599 102.599 107.289 -4.690 RESID 27 (G): C 175.874 175.874 175.815 0.059 RESID 27 (G): CA 48.024 48.024 46.742 1.282 RESID 27 (G): H 6.894 6.894 8.038 -1.144 RESID 28 (K): N 122.738 122.738 120.188 2.550 RESID 28 (K): HA 3.914 3.914 4.191 -0.277 RESID 28 (K): C 177.965 177.965 178.075 -0.110 RESID 28 (K): CA 59.844 59.844 58.732 1.112 RESID 28 (K): CB 32.169 32.169 32.360 -0.191 RESID 28 (K): H 7.449 7.449 7.851 -0.402 RESID 29 (R): N 119.988 119.988 114.119 5.869 RESID 29 (R): HA 3.998 3.998 4.394 -0.396 RESID 29 (R): CA 59.876 59.876 57.296 2.580 RESID 29 (R): CB 30.829 30.829 30.408 0.421 RESID 29 (R): H 8.194 8.194 7.575 0.619 RESID 30 (L): N 119.547 119.547 119.777 -0.230 RESID 30 (L): HA 3.849 3.849 4.193 -0.344 RESID 30 (L): C 177.351 177.351 178.800 -1.449 RESID 30 (L): CA 58.068 58.068 57.868 0.200 RESID 30 (L): CB 41.547 41.547 42.129 -0.582 RESID 30 (L): H 8.333 8.333 7.416 0.917 RESID 31 (Y): N 118.033 118.033 117.528 0.505 RESID 31 (Y): HA 3.895 3.895 4.141 -0.246 RESID 31 (Y): C 178.434 178.434 176.560 1.874 RESID 31 (Y): CA 61.391 61.391 60.320 1.071 RESID 31 (Y): CB 39.083 39.083 37.618 1.465 RESID 31 (Y): H 8.106 8.106 8.088 0.018 RESID 32 (E): N 117.126 117.126 115.485 1.641 RESID 32 (E): HA 3.926 3.926 3.919 0.007 RESID 32 (E): C 178.370 178.370 176.285 2.085 RESID 32 (E): CA 58.603 58.603 56.829 1.774 RESID 32 (E): CB 30.580 30.580 29.023 1.557 RESID 32 (E): H 8.260 8.260 7.931 0.329 RESID 33 (S): N 108.887 108.887 113.195 -4.308 RESID 33 (S): HA 4.910 4.910 4.502 0.408 RESID 33 (S): C 171.776 171.776 174.074 -2.298 RESID 33 (S): CA 60.399 60.399 59.710 0.689 RESID 33 (S): CB 67.057 67.057 66.302 0.755 RESID 33 (S): H 7.553 7.553 7.996 -0.443 RESID 34 (V): N 120.097 120.097 118.759 1.338 RESID 34 (V): CA 61.287 61.287 62.066 -0.779 RESID 34 (V): CB 34.048 34.048 32.532 1.516 RESID 34 (V): H 8.396 8.396 8.241 0.155 RESID 35 (S): HA 4.107 4.107 5.097 -0.990 RESID 35 (S): C 174.321 174.321 174.688 -0.367 RESID 35 (S): CA 58.771 58.771 56.704 2.067 RESID 35 (S): CB 66.899 66.899 65.909 0.990 RESID 36 (K): N 119.115 119.115 121.424 -2.309 RESID 36 (K): HA 4.016 4.016 4.130 -0.114 RESID 36 (K): C 179.407 179.407 177.830 1.577 RESID 36 (K): CA 60.728 60.728 58.332 2.396 RESID 36 (K): CB 32.746 32.746 32.480 0.266 RESID 36 (K): H 8.562 8.562 8.602 -0.040 RESID 37 (Q): N 118.142 118.142 117.972 0.170 RESID 37 (Q): HA 3.970 3.970 4.274 -0.304 RESID 37 (Q): C 177.580 177.580 178.050 -0.470 RESID 37 (Q): CA 59.134 59.134 58.233 0.901 RESID 37 (Q): CB 28.534 28.534 28.395 0.139 RESID 37 (Q): H 8.958 8.958 8.100 0.859 RESID 38 (A): N 121.173 121.173 123.414 -2.241 RESID 38 (A): HA 4.409 4.409 3.822 0.587 RESID 38 (A): C 181.081 181.081 178.848 2.233 RESID 38 (A): CA 55.065 55.065 54.384 0.681 RESID 38 (A): CB 19.574 19.574 17.778 1.796 RESID 38 (A): H 8.233 8.233 8.053 0.180 RESID 39 (W): N 121.046 121.046 119.739 1.307 RESID 39 (W): HA 4.898 4.898 4.454 0.444 RESID 39 (W): C 176.886 176.886 177.770 -0.884 RESID 39 (W): CA 60.403 60.403 60.294 0.110 RESID 39 (W): CB 30.640 30.640 29.575 1.065 RESID 39 (W): H 8.891 8.891 8.048 0.843 RESID 40 (Q): N 117.010 117.010 115.653 1.357 RESID 40 (Q): HA 3.715 3.715 3.981 -0.266 RESID 40 (Q): C 179.512 179.512 177.844 1.668 RESID 40 (Q): CA 59.159 59.159 58.099 1.060 RESID 40 (Q): CB 27.821 27.821 28.388 -0.567 RESID 40 (Q): H 8.541 8.541 7.580 0.961 RESID 41 (D): N 120.036 120.036 122.226 -2.190 RESID 41 (D): HA 4.396 4.396 4.249 0.147 RESID 41 (D): C 179.637 179.637 177.746 1.891 RESID 41 (D): CA 57.571 57.571 57.108 0.462 RESID 41 (D): CB 40.205 40.205 40.386 -0.180 RESID 41 (D): H 8.119 8.119 7.305 0.814 RESID 42 (W): N 123.295 123.295 118.686 4.609 RESID 42 (W): HA 3.992 3.992 4.219 -0.227 RESID 42 (W): C 176.559 176.559 178.726 -2.167 RESID 42 (W): CA 58.825 58.825 59.906 -1.081 RESID 42 (W): CB 30.101 30.101 29.319 0.782 RESID 42 (W): H 8.015 8.015 8.191 -0.176 RESID 43 (L): N 118.444 118.444 117.919 0.525 RESID 43 (L): HA 3.073 3.073 3.828 -0.755 RESID 43 (L): C 180.127 180.127 178.846 1.281 RESID 43 (L): CA 57.710 57.710 57.676 0.034 RESID 43 (L): CB 40.675 40.675 41.229 -0.554 RESID 43 (L): H 8.027 8.027 7.644 0.383 RESID 44 (K): N 117.577 117.577 119.570 -1.993 RESID 44 (K): HA 3.871 3.871 3.949 -0.078 RESID 44 (K): C 179.010 179.010 178.988 0.022 RESID 44 (K): CA 59.496 59.496 59.197 0.298 RESID 44 (K): CB 32.301 32.301 32.110 0.191 RESID 44 (K): H 7.065 7.065 7.719 -0.654 RESID 45 (Q): N 120.755 120.755 117.592 3.163 RESID 45 (Q): HA 3.834 3.834 4.104 -0.270 RESID 45 (Q): C 177.807 177.807 178.231 -0.424 RESID 45 (Q): CA 57.760 57.760 58.571 -0.811 RESID 45 (Q): CB 27.623 27.623 28.152 -0.529 RESID 45 (Q): H 7.033 7.033 7.748 -0.715 RESID 46 (Q): N 120.768 120.768 120.095 0.673 RESID 46 (Q): HA 3.065 3.065 3.971 -0.906 RESID 46 (Q): C 177.167 177.167 178.479 -1.312 RESID 46 (Q): CA 59.136 59.136 59.593 -0.456 RESID 46 (Q): CB 28.416 28.416 28.637 -0.220 RESID 46 (Q): H 8.346 8.346 8.107 0.239 RESID 47 (T): N 114.925 114.925 114.384 0.541 RESID 47 (T): HA 3.690 3.690 4.198 -0.508 RESID 47 (T): C 175.615 175.615 175.989 -0.374 RESID 47 (T): CA 66.804 66.804 66.332 0.472 RESID 47 (T): CB 68.895 68.895 68.715 0.180 RESID 47 (T): H 7.629 7.629 7.570 0.059 RESID 48 (M): N 120.050 120.050 121.354 -1.304 RESID 48 (M): HA 4.117 4.117 4.379 -0.262 RESID 48 (M): C 177.928 177.928 178.464 -0.536 RESID 48 (M): CA 59.041 59.041 57.872 1.169 RESID 48 (M): CB 31.985 31.985 31.809 0.176 RESID 48 (M): H 7.077 7.077 7.325 -0.248 RESID 49 (L): N 120.156 120.156 120.005 0.151 RESID 49 (L): HA 3.991 3.991 4.213 -0.222 RESID 49 (L): C 180.284 180.284 179.452 0.832 RESID 49 (L): CA 58.157 58.157 57.576 0.581 RESID 49 (L): CB 42.723 42.723 41.686 1.037 RESID 49 (L): H 7.982 7.982 8.451 -0.469 RESID 50 (I): N 119.987 119.987 119.786 0.201 RESID 50 (I): HA 3.487 3.487 3.546 -0.059 RESID 50 (I): C 178.074 178.074 177.631 0.443 RESID 50 (I): CA 65.734 65.734 65.717 0.017 RESID 50 (I): CB 38.622 38.622 37.607 1.015 RESID 50 (I): H 8.275 8.275 7.753 0.522 RESID 51 (N): N 117.331 117.331 116.603 0.728 RESID 51 (N): HA 4.493 4.493 4.513 -0.020 RESID 51 (N): C 178.621 178.621 176.783 1.838 RESID 51 (N): CA 55.787 55.787 56.139 -0.352 RESID 51 (N): CB 38.273 38.273 38.899 -0.626 RESID 51 (N): H 7.902 7.902 7.955 -0.053 RESID 52 (E): N 120.128 120.128 121.506 -1.378 RESID 52 (E): HA 4.006 4.006 3.994 0.012 RESID 52 (E): C 177.628 177.628 177.709 -0.081 RESID 52 (E): CA 59.034 59.034 59.808 -0.774 RESID 52 (E): CB 29.714 29.714 29.936 -0.222 RESID 52 (E): H 8.958 8.958 8.124 0.834 RESID 53 (N): N 112.872 112.872 116.373 -3.501 RESID 53 (N): HA 4.666 4.666 4.458 0.208 RESID 53 (N): C 173.022 173.022 175.130 -2.108 RESID 53 (N): CA 53.416 53.416 54.382 -0.966 RESID 53 (N): CB 38.938 38.938 38.445 0.493 RESID 53 (N): H 7.535 7.535 8.068 -0.533 RESID 54 (R): N 118.579 118.579 114.596 3.983 RESID 54 (R): HA 3.975 3.975 4.102 -0.127 RESID 54 (R): C 176.170 176.170 175.382 0.788 RESID 54 (R): CA 56.615 56.615 56.609 0.006 RESID 54 (R): CB 27.180 27.180 27.555 -0.375 RESID 54 (R): H 7.696 7.696 7.495 0.201 RESID 55 (L): N 116.705 116.705 118.546 -1.841 RESID 55 (L): HA 4.097 4.097 4.347 -0.250 RESID 55 (L): C 176.242 176.242 177.091 -0.849 RESID 55 (L): CA 55.099 55.099 53.630 1.470 RESID 55 (L): CB 42.694 42.694 43.215 -0.521 RESID 55 (L): H 7.927 7.927 7.568 0.359 RESID 56 (N): N 120.616 120.616 119.049 1.567 RESID 56 (N): HA 4.708 4.708 4.954 -0.246 RESID 56 (N): C 176.058 176.058 175.836 0.222 RESID 56 (N): CA 51.440 51.440 51.743 -0.303 RESID 56 (N): CB 38.554 38.554 38.294 0.260 RESID 56 (N): H 8.530 8.530 8.540 -0.010 RESID 57 (M): N 121.659 121.659 124.009 -2.350 RESID 57 (M): HA 4.341 4.341 4.054 0.287 RESID 57 (M): C 176.694 176.694 177.556 -0.862 RESID 57 (M): CA 55.717 55.717 59.086 -3.369 RESID 57 (M): CB 30.266 30.266 32.458 -2.192 RESID 57 (M): H 8.628 8.628 8.653 -0.025 RESID 58 (A): N 120.515 120.515 121.038 -0.523 RESID 58 (A): HA 4.267 4.267 4.109 0.158 RESID 58 (A): C 177.625 177.625 178.065 -0.440 RESID 58 (A): CA 52.643 52.643 53.591 -0.948 RESID 58 (A): CB 18.667 18.667 18.838 -0.171 RESID 58 (A): H 7.988 7.988 7.947 0.041 RESID 59 (D): N 121.926 121.926 116.565 5.361 RESID 59 (D): CA 50.871 50.871 51.441 -0.570 RESID 59 (D): CB 42.450 42.450 41.651 0.799 RESID 59 (D): H 8.024 8.024 7.856 0.168 RESID 60 (P): HA 4.186 4.186 4.312 -0.126 RESID 60 (P): C 179.232 179.232 178.144 1.088 RESID 60 (P): CA 65.347 65.347 64.371 0.976 RESID 60 (P): CB 32.399 32.399 32.428 -0.029 RESID 61 (R): N 117.390 117.390 119.160 -1.770 RESID 61 (R): HA 4.107 4.107 4.052 0.055 RESID 61 (R): C 179.817 179.817 178.158 1.659 RESID 61 (R): CA 59.098 59.098 59.145 -0.047 RESID 61 (R): CB 29.670 29.670 28.948 0.722 RESID 61 (R): H 8.597 8.597 8.568 0.029 RESID 62 (A): N 124.172 124.172 119.897 4.275 RESID 62 (A): HA 4.201 4.201 4.161 0.040 RESID 62 (A): C 179.726 179.726 180.003 -0.277 RESID 62 (A): CA 55.011 55.011 54.657 0.354 RESID 62 (A): CB 19.251 19.251 18.471 0.780 RESID 62 (A): H 7.597 7.597 7.804 -0.207 RESID 63 (R): N 116.483 116.483 118.293 -1.810 RESID 63 (R): HA 3.985 3.985 4.234 -0.249 RESID 63 (R): C 179.234 179.234 178.374 0.860 RESID 63 (R): CA 60.029 60.029 58.759 1.270 RESID 63 (R): CB 29.806 29.806 30.262 -0.457 RESID 63 (R): H 7.640 7.640 7.940 -0.300 RESID 64 (Q): N 119.143 119.143 119.564 -0.421 RESID 64 (Q): HA 4.095 4.095 4.063 0.032 RESID 64 (Q): C 178.261 178.261 177.180 1.081 RESID 64 (Q): CA 59.183 59.183 58.681 0.502 RESID 64 (Q): CB 28.266 28.266 28.823 -0.557 RESID 64 (Q): H 8.114 8.114 8.233 -0.119 RESID 65 (Y): N 121.413 121.413 117.818 3.595 RESID 65 (Y): HA 4.321 4.321 4.455 -0.134 RESID 65 (Y): C 180.478 180.478 177.115 3.363 RESID 65 (Y): CA 61.407 61.407 60.277 1.130 RESID 65 (Y): CB 37.831 37.831 39.367 -1.536 RESID 65 (Y): H 7.929 7.929 7.674 0.255 RESID 66 (L): N 119.499 119.499 121.654 -2.155 RESID 66 (L): HA 3.870 3.870 3.873 -0.003 RESID 66 (L): C 180.847 180.847 178.881 1.966 RESID 66 (L): CA 57.959 57.959 57.913 0.046 RESID 66 (L): CB 41.522 41.522 42.090 -0.568 RESID 66 (L): H 8.328 8.328 7.615 0.713 RESID 67 (M): N 122.316 122.316 115.424 6.892 RESID 67 (M): HA 4.100 4.100 4.072 0.028 RESID 67 (M): C 178.402 178.402 177.071 1.331 RESID 67 (M): CA 59.693 59.693 58.523 1.170 RESID 67 (M): CB 32.202 32.202 31.989 0.213 RESID 67 (M): H 8.480 8.480 7.995 0.485 RESID 68 (K): N 120.460 120.460 117.276 3.184 RESID 68 (K): HA 4.160 4.160 4.110 0.050 RESID 68 (K): C 179.963 179.963 179.099 0.864 RESID 68 (K): CA 58.857 58.857 58.220 0.637 RESID 68 (K): CB 31.276 31.276 31.663 -0.387 RESID 68 (K): H 8.024 8.024 7.643 0.381 RESID 69 (Q): N 117.834 117.834 118.785 -0.951 RESID 69 (Q): HA 3.858 3.858 4.265 -0.407 RESID 69 (Q): C 178.013 178.013 177.444 0.569 RESID 69 (Q): CA 58.097 58.097 57.930 0.167 RESID 69 (Q): CB 27.601 27.601 28.895 -1.294 RESID 69 (Q): H 8.281 8.281 8.058 0.223 RESID 70 (T): N 119.066 119.066 114.784 4.282 RESID 70 (T): HA 2.666 2.666 4.103 -1.437 RESID 70 (T): C 175.189 175.189 175.648 -0.459 RESID 70 (T): CA 66.732 66.732 65.483 1.249 RESID 70 (T): CB 68.451 68.451 68.739 -0.288 RESID 70 (T): H 8.245 8.245 7.584 0.661 RESID 71 (E): N 121.112 121.112 121.650 -0.538 RESID 71 (E): HA 3.873 3.873 4.167 -0.294 RESID 71 (E): C 177.903 177.903 178.182 -0.279 RESID 71 (E): CA 60.325 60.325 59.279 1.046 RESID 71 (E): CB 30.065 30.065 29.610 0.455 RESID 71 (E): H 7.872 7.872 8.337 -0.465 RESID 72 (K): N 118.112 118.112 118.593 -0.481 RESID 72 (K): HA 3.853 3.853 4.097 -0.244 RESID 72 (K): C 178.447 178.447 178.501 -0.054 RESID 72 (K): CA 59.199 59.199 58.410 0.790 RESID 72 (K): CB 32.705 32.705 31.870 0.835 RESID 72 (K): H 7.932 7.932 7.645 0.287 RESID 73 (Y): N 119.703 119.703 119.071 0.632 RESID 73 (Y): HA 3.704 3.704 4.253 -0.549 RESID 73 (Y): C 176.953 176.953 176.920 0.033 RESID 73 (Y): CA 61.540 61.540 61.997 -0.457 RESID 73 (Y): CB 38.266 38.266 38.882 -0.616 RESID 73 (Y): H 7.800 7.800 7.816 -0.016 RESID 74 (F): N 111.749 111.749 117.806 -6.057 RESID 74 (F): HA 3.886 3.886 4.456 -0.570 RESID 74 (F): C 176.300 176.300 175.918 0.382 RESID 74 (F): CA 61.784 61.784 59.864 1.920 RESID 74 (F): CB 39.690 39.690 40.432 -0.742 RESID 74 (F): H 7.139 7.139 7.971 -0.832 RESID 75 (F): N 114.845 114.845 115.185 -0.340 RESID 75 (F): HA 5.009 5.009 4.124 0.885 RESID 75 (F): C 176.448 176.448 175.681 0.767 RESID 75 (F): CA 56.575 56.575 59.319 -2.744 RESID 75 (F): CB 40.353 40.353 38.688 1.665 RESID 75 (F): H 8.275 8.275 8.013 0.262 RESID 76 (G): N 109.977 109.977 106.206 3.771 RESID 76 (G): C 173.602 173.602 174.351 -0.749 RESID 76 (G): CA 45.375 45.375 45.209 0.167 RESID 76 (G): H 7.836 7.836 7.646 0.190 RESID 77 (E): N 120.068 120.068 123.347 -3.279 RESID 77 (E): HA 4.259 4.259 4.022 0.237 RESID 77 (E): C 176.925 176.925 178.429 -1.504 RESID 77 (E): CA 56.647 56.647 58.318 -1.671 RESID 77 (E): CB 30.694 30.694 29.369 1.325 RESID 77 (E): H 8.445 8.445 8.339 0.106 RESID 78 (G): N 110.135 110.135 107.253 2.882 RESID 78 (G): C 174.241 174.241 173.045 1.196 RESID 78 (G): CA 45.368 45.368 44.396 0.972 RESID 78 (G): H 8.457 8.457 7.885 0.572 RESID 79 (A): N 123.773 123.773 122.730 1.043 RESID 79 (A): HA 4.208 4.208 4.267 -0.059 RESID 79 (A): C 177.657 177.657 175.767 1.890 RESID 79 (A): CA 52.782 52.782 51.140 1.642 RESID 79 (A): CB 19.145 19.145 21.115 -1.970 RESID 79 (A): H 8.195 8.195 7.200 0.995 RESID 80 (D): N 118.833 118.833 121.927 -3.094 RESID 80 (D): HA 4.473 4.473 4.690 -0.217 RESID 80 (D): C 176.374 176.374 175.502 0.872 RESID 80 (D): CA 54.383 54.383 54.347 0.036 RESID 80 (D): CB 40.940 40.940 40.470 0.470 RESID 80 (D): H 8.347 8.347 8.479 -0.132 RESID 81 (Q): N 120.376 120.376 118.948 1.428 RESID 81 (Q): HA 4.225 4.225 4.566 -0.341 RESID 81 (Q): C 176.029 176.029 175.006 1.023 RESID 81 (Q): CA 55.969 55.969 54.835 1.134 RESID 81 (Q): CB 29.242 29.242 31.485 -2.243 RESID 81 (Q): H 8.188 8.188 7.776 0.412 RESID 82 (A): N 124.734 124.734 123.499 1.235 RESID 82 (A): HA 4.271 4.271 4.600 -0.329 RESID 82 (A): C 178.011 178.011 176.814 1.197 RESID 82 (A): CA 52.680 52.680 51.899 0.781 RESID 82 (A): CB 19.023 19.023 19.052 -0.029 RESID 82 (A): H 8.307 8.307 8.550 -0.243 RESID 83 (S): N 114.999 114.999 117.661 -2.662 RESID 83 (S): HA 4.368 4.368 4.501 -0.133 RESID 83 (S): C 175.141 175.141 174.157 0.984 RESID 83 (S): CA 58.843 58.843 57.945 0.898 RESID 83 (S): CB 63.849 63.849 64.774 -0.925 RESID 83 (S): H 8.269 8.269 8.429 -0.160 RESID 84 (G): N 110.722 110.722 110.737 -0.015 RESID 84 (G): C 173.457 173.457 174.041 -0.584 RESID 84 (G): CA 45.168 45.168 44.557 0.611 RESID 84 (G): H 8.324 8.324 8.246 0.078 RESID 85 (Y): N 121.054 121.054 119.412 1.642 RESID 85 (Y): HA 4.395 4.395 4.353 0.042 RESID 85 (Y): C 174.866 174.866 175.134 -0.268 RESID 85 (Y): CA 58.433 58.433 58.823 -0.390 RESID 85 (Y): CB 38.856 38.856 39.370 -0.514 RESID 85 (Y): H 7.982 7.982 8.164 -0.182 RESID 86 (V): N 127.973 127.973 123.682 4.291 RESID 86 (V): CA 58.815 58.815 59.018 -0.203 RESID 86 (V): CB 33.360 33.360 32.569 0.791 RESID 86 (V): H 7.734 7.734 7.530 0.204 RESID 88 (P): HA 4.320 4.320 4.430 -0.110 RESID 88 (P): C 176.654 176.654 175.788 0.866 RESID 88 (P): CA 62.735 62.735 62.639 0.096 RESID 88 (P): CB 32.007 32.007 32.358 -0.351 RESID 89 (A): N 124.497 124.497 122.091 2.406 RESID 89 (A): HA 4.213 4.213 4.530 -0.317 RESID 89 (A): C 177.739 177.739 176.686 1.053 RESID 89 (A): CA 52.564 52.564 51.887 0.677 RESID 89 (A): CB 19.103 19.103 19.237 -0.134 RESID 89 (A): H 8.332 8.332 8.185 0.147 RESID 90 (Q): N 119.712 119.712 123.951 -4.239 RESID 90 (Q): HA 4.301 4.301 4.542 -0.241 RESID 90 (Q): C 175.302 175.302 176.315 -1.013 RESID 90 (Q): CA 55.717 55.717 55.291 0.426 RESID 90 (Q): CB 29.764 29.764 28.312 1.452 RESID 90 (Q): H 8.338 8.338 8.737 -0.399 N HA C CA CB H RESID 3 (R): 6.713 -0.316 0.851 0.273 -2.083 0.849 RESID 4 (M): 6.133 0.215 1.425 -1.722 -1.319 -0.023 RESID 5 (I): 1.099 -0.002 0.461 -0.814 1.160 0.263 RESID 6 (H): 2.318 -0.750 -1.925 2.518 0.476 0.419 RESID 7 (C): 6.024 0.203 1.913 0.775 2.077 -0.287 RESID 8 (A): 2.487 0.243 1.562 1.257 1.427 1.467 RESID 9 (K): 4.747 ----- ----- -1.169 0.569 2.022 RESID 10 (L): ----- -0.297 1.316 0.964 -0.670 ----- RESID 11 (G): 1.981 ----- -0.984 1.862 ----- 0.258 RESID 12 (K): -6.792 -0.114 -0.956 -0.396 0.805 -1.028 RESID 13 (E): 1.103 0.233 0.523 0.626 -0.094 -0.047 RESID 14 (A): -0.634 -0.171 -0.195 0.910 1.520 0.555 RESID 15 (E): 0.985 0.131 1.410 1.381 -0.059 0.010 RESID 16 (G): 3.305 ----- -0.757 0.623 ----- 0.956 RESID 17 (L): 0.633 -0.188 0.878 -1.145 0.446 1.696 RESID 18 (D): 0.661 -0.220 1.456 2.496 0.783 0.506 RESID 19 (F): -5.641 ----- ----- -0.424 -2.490 -0.244 RESID 21 (P): ----- -0.059 -1.865 -0.331 -1.044 ----- RESID 22 (L): 2.832 ----- ----- -3.579 4.887 -0.714 RESID 24 (G): -2.367 ----- 0.235 0.086 ----- -0.223 RESID 25 (E): 3.267 -0.315 1.950 1.475 0.211 0.294 RESID 26 (L): -0.621 -0.058 0.702 2.249 -1.028 0.690 RESID 27 (G): -4.690 ----- 0.059 1.282 ----- -1.144 RESID 28 (K): 2.550 -0.277 -0.110 1.112 -0.191 -0.402 RESID 29 (R): 5.869 -0.396 ----- 2.580 0.421 0.619 RESID 30 (L): -0.230 -0.344 -1.449 0.200 -0.582 0.917 RESID 31 (Y): 0.505 -0.246 1.874 1.071 1.465 0.018 RESID 32 (E): 1.641 0.007 2.085 1.774 1.557 0.329 RESID 33 (S): -4.308 0.408 -2.298 0.689 0.755 -0.443 RESID 34 (V): 1.338 ----- ----- -0.779 1.516 0.155 RESID 35 (S): ----- -0.990 -0.367 2.067 0.990 ----- RESID 36 (K): -2.309 -0.114 1.577 2.396 0.266 -0.040 RESID 37 (Q): 0.170 -0.304 -0.470 0.901 0.139 0.859 RESID 38 (A): -2.241 0.587 2.233 0.681 1.796 0.180 RESID 39 (W): 1.307 0.444 -0.884 0.110 1.065 0.843 RESID 40 (Q): 1.357 -0.266 1.668 1.060 -0.567 0.961 RESID 41 (D): -2.190 0.147 1.891 0.462 -0.180 0.814 RESID 42 (W): 4.609 -0.227 -2.167 -1.081 0.782 -0.176 RESID 43 (L): 0.525 -0.755 1.281 0.034 -0.554 0.383 RESID 44 (K): -1.993 -0.078 0.022 0.298 0.191 -0.654 RESID 45 (Q): 3.163 -0.270 -0.424 -0.811 -0.529 -0.715 RESID 46 (Q): 0.673 -0.906 -1.312 -0.456 -0.220 0.239 RESID 47 (T): 0.541 -0.508 -0.374 0.472 0.180 0.059 RESID 48 (M): -1.304 -0.262 -0.536 1.169 0.176 -0.248 RESID 49 (L): 0.151 -0.222 0.832 0.581 1.037 -0.469 RESID 50 (I): 0.201 -0.059 0.443 0.017 1.015 0.522 RESID 51 (N): 0.728 -0.020 1.838 -0.352 -0.626 -0.053 RESID 52 (E): -1.378 0.012 -0.081 -0.774 -0.222 0.834 RESID 53 (N): -3.501 0.208 -2.108 -0.966 0.493 -0.533 RESID 54 (R): 3.983 -0.127 0.788 0.006 -0.375 0.201 RESID 55 (L): -1.841 -0.250 -0.849 1.470 -0.521 0.359 RESID 56 (N): 1.567 -0.246 0.222 -0.303 0.260 -0.010 RESID 57 (M): -2.350 0.287 -0.862 -3.369 -2.192 -0.025 RESID 58 (A): -0.523 0.158 -0.440 -0.948 -0.171 0.041 RESID 59 (D): 5.361 ----- ----- -0.570 0.799 0.168 RESID 60 (P): ----- -0.126 1.088 0.976 -0.029 ----- RESID 61 (R): -1.770 0.055 1.659 -0.047 0.722 0.029 RESID 62 (A): 4.275 0.040 -0.277 0.354 0.780 -0.207 RESID 63 (R): -1.810 -0.249 0.860 1.270 -0.457 -0.300 RESID 64 (Q): -0.421 0.032 1.081 0.502 -0.557 -0.119 RESID 65 (Y): 3.595 -0.134 3.363 1.130 -1.536 0.255 RESID 66 (L): -2.155 -0.003 1.966 0.046 -0.568 0.713 RESID 67 (M): 6.892 0.028 1.331 1.170 0.213 0.485 RESID 68 (K): 3.184 0.050 0.864 0.637 -0.387 0.381 RESID 69 (Q): -0.951 -0.407 0.569 0.167 -1.294 0.223 RESID 70 (T): 4.282 -1.437 -0.459 1.249 -0.288 0.661 RESID 71 (E): -0.538 -0.294 -0.279 1.046 0.455 -0.465 RESID 72 (K): -0.481 -0.244 -0.054 0.790 0.835 0.287 RESID 73 (Y): 0.632 -0.549 0.033 -0.457 -0.616 -0.016 RESID 74 (F): -6.057 -0.570 0.382 1.920 -0.742 -0.832 RESID 75 (F): -0.340 0.885 0.767 -2.744 1.665 0.262 RESID 76 (G): 3.771 ----- -0.749 0.167 ----- 0.190 RESID 77 (E): -3.279 0.237 -1.504 -1.671 1.325 0.106 RESID 78 (G): 2.882 ----- 1.196 0.972 ----- 0.572 RESID 79 (A): 1.043 -0.059 1.890 1.642 -1.970 0.995 RESID 80 (D): -3.094 -0.217 0.872 0.036 0.470 -0.132 RESID 81 (Q): 1.428 -0.341 1.023 1.134 -2.243 0.412 RESID 82 (A): 1.235 -0.329 1.197 0.781 -0.029 -0.243 RESID 83 (S): -2.662 -0.133 0.984 0.898 -0.925 -0.160 RESID 84 (G): -0.015 ----- -0.584 0.611 ----- 0.078 RESID 85 (Y): 1.642 0.042 -0.268 -0.390 -0.514 -0.182 RESID 86 (V): 4.291 ----- ----- -0.203 0.791 0.204 RESID 88 (P): ----- -0.110 0.866 0.096 -0.351 ----- RESID 89 (A): 2.406 -0.317 1.053 0.677 -0.134 0.147 RESID 90 (Q): -4.239 -0.241 -1.013 0.426 1.452 -0.399 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 81 Average Difference: -0.600 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 84 Average Difference: 0.144 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 79 Average Difference: -0.345 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 86 Average Difference: -0.353 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 79 Average Difference: -0.126 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 81 Average Difference: -0.169 +/- 0.562 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 123.791 1.790 RESID 2 (A): HA 4.204 4.204 4.811 -0.607 RESID 2 (A): C 176.764 176.764 177.021 -0.257 RESID 2 (A): CA 52.280 52.280 52.625 -0.345 RESID 2 (A): CB 19.494 19.494 20.007 -0.513 RESID 2 (A): H 8.203 8.203 8.505 -0.302 RESID 3 (R): N 123.058 123.058 117.091 5.967 RESID 3 (R): HA 4.247 4.247 4.673 -0.426 RESID 3 (R): C 174.914 174.914 174.161 0.753 RESID 3 (R): CA 55.678 55.678 54.728 0.950 RESID 3 (R): CB 31.276 31.276 33.682 -2.406 RESID 3 (R): H 8.649 8.649 8.371 0.278 RESID 4 (M): N 125.010 125.010 118.650 6.360 RESID 4 (M): HA 4.966 4.966 4.880 0.086 RESID 4 (M): C 176.144 176.144 175.171 0.973 RESID 4 (M): CA 53.311 53.311 54.870 -1.559 RESID 4 (M): CB 32.120 32.120 34.040 -1.920 RESID 4 (M): H 8.427 8.427 8.372 0.055 RESID 5 (I): N 117.850 117.850 119.128 -1.278 RESID 5 (I): HA 4.623 4.623 4.661 -0.038 RESID 5 (I): C 174.207 174.207 173.875 0.332 RESID 5 (I): CA 58.353 58.353 59.099 -0.746 RESID 5 (I): CB 42.910 42.910 42.153 0.757 RESID 5 (I): H 8.860 8.860 8.588 0.272 RESID 6 (H): N 120.378 120.378 118.916 1.462 RESID 6 (H): HA 4.301 4.301 5.180 -0.879 RESID 6 (H): C 173.087 173.087 175.375 -2.288 RESID 6 (H): CA 56.131 56.131 53.680 2.451 RESID 6 (H): CB 28.508 28.508 28.083 0.425 RESID 6 (H): H 8.506 8.506 8.029 0.477 RESID 7 (C): N 131.021 131.021 121.787 9.234 RESID 7 (C): HA 4.154 4.154 4.162 -0.008 RESID 7 (C): C 177.621 177.621 176.073 1.548 RESID 7 (C): CA 61.346 61.346 58.824 2.522 RESID 7 (C): CB 31.004 31.004 27.929 3.075 RESID 7 (C): H 7.873 7.873 8.050 -0.177 RESID 8 (A): N 133.325 133.325 127.899 5.426 RESID 8 (A): HA 4.229 4.229 3.670 0.559 RESID 8 (A): C 178.608 178.608 177.265 1.343 RESID 8 (A): CA 54.478 54.478 53.758 0.720 RESID 8 (A): CB 19.264 19.264 17.763 1.501 RESID 8 (A): H 9.543 9.543 7.859 1.684 RESID 9 (K): N 122.128 122.128 116.801 5.327 RESID 9 (K): CA 56.353 56.353 58.472 -2.119 RESID 9 (K): CB 33.619 33.619 32.621 0.998 RESID 9 (K): H 9.739 9.739 8.215 1.524 RESID 10 (L): HA 4.194 4.194 4.153 0.041 RESID 10 (L): C 178.870 178.870 177.033 1.837 RESID 10 (L): CA 55.934 55.934 55.921 0.013 RESID 10 (L): CB 42.693 42.693 43.148 -0.455 RESID 11 (G): N 107.385 107.385 104.717 2.668 RESID 11 (G): C 173.268 173.268 173.438 -0.170 RESID 11 (G): CA 46.756 46.756 44.873 1.883 RESID 11 (G): H 8.258 8.258 8.017 0.241 RESID 12 (K): N 112.456 112.456 116.693 -4.237 RESID 12 (K): HA 4.547 4.547 4.512 0.035 RESID 12 (K): C 173.822 173.822 173.985 -0.163 RESID 12 (K): CA 53.523 53.523 54.524 -1.001 RESID 12 (K): CB 35.156 35.156 34.380 0.776 RESID 12 (K): H 6.772 6.772 7.601 -0.829 RESID 13 (E): N 121.058 121.058 120.167 0.891 RESID 13 (E): HA 4.874 4.874 4.439 0.435 RESID 13 (E): C 176.290 176.290 175.752 0.538 RESID 13 (E): CA 56.291 56.291 56.613 -0.322 RESID 13 (E): CB 29.827 29.827 30.119 -0.292 RESID 13 (E): H 8.402 8.402 8.594 -0.192 RESID 14 (A): N 127.978 127.978 127.706 0.272 RESID 14 (A): HA 4.514 4.514 4.818 -0.304 RESID 14 (A): C 175.156 175.156 175.092 0.064 RESID 14 (A): CA 51.437 51.437 50.063 1.374 RESID 14 (A): CB 23.586 23.586 23.041 0.545 RESID 14 (A): H 9.330 9.330 8.827 0.503 RESID 15 (E): N 120.272 120.272 120.801 -0.529 RESID 15 (E): HA 4.573 4.573 4.760 -0.187 RESID 15 (E): C 178.292 178.292 176.879 1.413 RESID 15 (E): CA 57.645 57.645 55.469 2.176 RESID 15 (E): CB 30.016 30.016 29.957 0.059 RESID 15 (E): H 8.560 8.560 8.619 -0.059 RESID 16 (G): N 113.246 113.246 111.319 1.927 RESID 16 (G): C 172.877 172.877 174.493 -1.616 RESID 16 (G): CA 44.636 44.636 44.763 -0.127 RESID 16 (G): H 9.236 9.236 8.501 0.735 RESID 17 (L): N 120.058 120.058 122.145 -2.087 RESID 17 (L): HA 3.960 3.960 4.322 -0.362 RESID 17 (L): C 177.457 177.457 177.556 -0.099 RESID 17 (L): CA 55.375 55.375 55.629 -0.254 RESID 17 (L): CB 43.355 43.355 42.459 0.896 RESID 17 (L): H 9.482 9.482 8.188 1.294 RESID 18 (D): N 118.600 118.600 118.750 -0.150 RESID 18 (D): HA 4.531 4.531 4.543 -0.012 RESID 18 (D): C 175.929 175.929 174.945 0.984 RESID 18 (D): CA 56.544 56.544 55.523 1.021 RESID 18 (D): CB 41.655 41.655 39.085 2.570 RESID 18 (D): H 8.848 8.848 8.275 0.573 RESID 19 (F): N 113.195 113.195 118.118 -4.923 RESID 19 (F): CA 55.070 55.070 54.294 0.776 RESID 19 (F): CB 38.588 38.588 40.758 -2.170 RESID 19 (F): H 7.108 7.108 7.699 -0.591 RESID 21 (P): HA 4.357 4.357 4.528 -0.171 RESID 21 (P): C 174.627 174.627 176.910 -2.283 RESID 21 (P): CA 63.914 63.914 64.532 -0.619 RESID 21 (P): CB 31.431 31.431 32.195 -0.764 RESID 22 (L): N 117.643 117.643 121.434 -3.791 RESID 22 (L): CA 51.462 51.462 51.830 -0.368 RESID 22 (L): CB 46.011 46.011 42.846 3.165 RESID 22 (L): H 6.788 6.788 7.812 -1.024 RESID 24 (G): N 105.443 105.443 108.751 -3.308 RESID 24 (G): C 175.297 175.297 175.908 -0.611 RESID 24 (G): CA 45.381 45.381 44.296 1.085 RESID 24 (G): H 8.367 8.367 7.848 0.519 RESID 25 (E): N 122.031 122.031 119.394 2.637 RESID 25 (E): HA 3.887 3.887 4.156 -0.269 RESID 25 (E): C 179.015 179.015 178.541 0.474 RESID 25 (E): CA 59.283 59.283 58.345 0.938 RESID 25 (E): CB 29.176 29.176 29.617 -0.441 RESID 25 (E): H 8.737 8.737 8.677 0.060 RESID 26 (L): N 120.531 120.531 121.677 -1.146 RESID 26 (L): HA 4.104 4.104 3.823 0.281 RESID 26 (L): C 178.836 178.836 178.536 0.300 RESID 26 (L): CA 57.981 57.981 57.556 0.425 RESID 26 (L): CB 40.939 40.939 41.594 -0.656 RESID 26 (L): H 8.852 8.852 8.226 0.626 RESID 27 (G): N 102.599 102.599 104.769 -2.170 RESID 27 (G): C 175.874 175.874 175.860 0.014 RESID 27 (G): CA 48.024 48.024 47.013 1.011 RESID 27 (G): H 6.894 6.894 8.257 -1.363 RESID 28 (K): N 122.738 122.738 120.815 1.923 RESID 28 (K): HA 3.914 3.914 4.385 -0.471 RESID 28 (K): C 177.965 177.965 178.469 -0.504 RESID 28 (K): CA 59.844 59.844 58.800 1.044 RESID 28 (K): CB 32.169 32.169 32.550 -0.381 RESID 28 (K): H 7.449 7.449 7.608 -0.159 RESID 29 (R): N 119.988 119.988 116.825 3.163 RESID 29 (R): HA 3.998 3.998 4.300 -0.302 RESID 29 (R): CA 59.876 59.876 57.697 2.179 RESID 29 (R): CB 30.829 30.829 30.597 0.232 RESID 29 (R): H 8.194 8.194 7.651 0.543 RESID 30 (L): N 119.547 119.547 121.111 -1.564 RESID 30 (L): HA 3.849 3.849 4.178 -0.329 RESID 30 (L): C 177.351 177.351 178.422 -1.071 RESID 30 (L): CA 58.068 58.068 58.080 -0.011 RESID 30 (L): CB 41.547 41.547 42.324 -0.777 RESID 30 (L): H 8.333 8.333 8.056 0.277 RESID 31 (Y): N 118.033 118.033 117.952 0.081 RESID 31 (Y): HA 3.895 3.895 4.233 -0.338 RESID 31 (Y): C 178.434 178.434 176.100 2.334 RESID 31 (Y): CA 61.391 61.391 60.637 0.754 RESID 31 (Y): CB 39.083 39.083 37.960 1.123 RESID 31 (Y): H 8.106 8.106 8.151 -0.045 RESID 32 (E): N 117.126 117.126 115.555 1.571 RESID 32 (E): HA 3.926 3.926 3.914 0.012 RESID 32 (E): C 178.370 178.370 176.277 2.093 RESID 32 (E): CA 58.603 58.603 56.116 2.487 RESID 32 (E): CB 30.580 30.580 28.528 2.052 RESID 32 (E): H 8.260 8.260 7.866 0.394 RESID 33 (S): N 108.887 108.887 113.797 -4.910 RESID 33 (S): HA 4.910 4.910 4.488 0.422 RESID 33 (S): C 171.776 171.776 173.907 -2.131 RESID 33 (S): CA 60.399 60.399 60.083 0.316 RESID 33 (S): CB 67.057 67.057 65.783 1.274 RESID 33 (S): H 7.553 7.553 7.520 0.033 RESID 34 (V): N 120.097 120.097 118.455 1.642 RESID 34 (V): CA 61.287 61.287 60.313 0.974 RESID 34 (V): CB 34.048 34.048 32.854 1.194 RESID 34 (V): H 8.396 8.396 8.011 0.385 RESID 35 (S): HA 4.107 4.107 4.897 -0.790 RESID 35 (S): C 174.321 174.321 174.151 0.170 RESID 35 (S): CA 58.771 58.771 57.071 1.700 RESID 35 (S): CB 66.899 66.899 65.957 0.942 RESID 36 (K): N 119.115 119.115 121.296 -2.181 RESID 36 (K): HA 4.016 4.016 4.253 -0.237 RESID 36 (K): C 179.407 179.407 178.358 1.049 RESID 36 (K): CA 60.728 60.728 58.939 1.789 RESID 36 (K): CB 32.746 32.746 32.749 -0.003 RESID 36 (K): H 8.562 8.562 8.687 -0.125 RESID 37 (Q): N 118.142 118.142 118.940 -0.798 RESID 37 (Q): HA 3.970 3.970 4.167 -0.197 RESID 37 (Q): C 177.580 177.580 177.757 -0.177 RESID 37 (Q): CA 59.134 59.134 58.584 0.550 RESID 37 (Q): CB 28.534 28.534 28.246 0.288 RESID 37 (Q): H 8.958 8.958 8.524 0.434 RESID 38 (A): N 121.173 121.173 120.745 0.428 RESID 38 (A): HA 4.409 4.409 4.355 0.054 RESID 38 (A): C 181.081 181.081 178.845 2.236 RESID 38 (A): CA 55.065 55.065 52.606 2.459 RESID 38 (A): CB 19.574 19.574 18.285 1.289 RESID 38 (A): H 8.233 8.233 8.237 -0.004 RESID 39 (W): N 121.046 121.046 121.057 -0.011 RESID 39 (W): HA 4.898 4.898 4.389 0.509 RESID 39 (W): C 176.886 176.886 176.980 -0.094 RESID 39 (W): CA 60.403 60.403 60.405 -0.002 RESID 39 (W): CB 30.640 30.640 29.617 1.022 RESID 39 (W): H 8.891 8.891 7.933 0.958 RESID 40 (Q): N 117.010 117.010 115.786 1.224 RESID 40 (Q): HA 3.715 3.715 3.615 0.100 RESID 40 (Q): C 179.512 179.512 178.184 1.328 RESID 40 (Q): CA 59.159 59.159 59.172 -0.013 RESID 40 (Q): CB 27.821 27.821 28.050 -0.230 RESID 40 (Q): H 8.541 8.541 7.998 0.543 RESID 41 (D): N 120.036 120.036 119.684 0.352 RESID 41 (D): HA 4.396 4.396 4.470 -0.074 RESID 41 (D): C 179.637 179.637 178.032 1.605 RESID 41 (D): CA 57.571 57.571 56.719 0.852 RESID 41 (D): CB 40.205 40.205 41.091 -0.886 RESID 41 (D): H 8.119 8.119 7.877 0.242 RESID 42 (W): N 123.295 123.295 122.170 1.125 RESID 42 (W): HA 3.992 3.992 4.483 -0.491 RESID 42 (W): C 176.559 176.559 177.939 -1.380 RESID 42 (W): CA 58.825 58.825 59.634 -0.809 RESID 42 (W): CB 30.101 30.101 29.861 0.240 RESID 42 (W): H 8.015 8.015 7.889 0.126 RESID 43 (L): N 118.444 118.444 118.152 0.292 RESID 43 (L): HA 3.073 3.073 3.734 -0.661 RESID 43 (L): C 180.127 180.127 178.094 2.033 RESID 43 (L): CA 57.710 57.710 57.402 0.308 RESID 43 (L): CB 40.675 40.675 40.662 0.013 RESID 43 (L): H 8.027 8.027 7.868 0.159 RESID 44 (K): N 117.577 117.577 119.870 -2.293 RESID 44 (K): HA 3.871 3.871 3.710 0.161 RESID 44 (K): C 179.010 179.010 178.820 0.190 RESID 44 (K): CA 59.496 59.496 59.745 -0.249 RESID 44 (K): CB 32.301 32.301 32.250 0.051 RESID 44 (K): H 7.065 7.065 7.567 -0.502 RESID 45 (Q): N 120.755 120.755 116.801 3.954 RESID 45 (Q): HA 3.834 3.834 4.047 -0.213 RESID 45 (Q): C 177.807 177.807 178.193 -0.386 RESID 45 (Q): CA 57.760 57.760 58.393 -0.633 RESID 45 (Q): CB 27.623 27.623 27.683 -0.060 RESID 45 (Q): H 7.033 7.033 7.781 -0.748 RESID 46 (Q): N 120.768 120.768 119.408 1.360 RESID 46 (Q): HA 3.065 3.065 3.950 -0.885 RESID 46 (Q): C 177.167 177.167 178.388 -1.221 RESID 46 (Q): CA 59.136 59.136 59.563 -0.427 RESID 46 (Q): CB 28.416 28.416 28.352 0.064 RESID 46 (Q): H 8.346 8.346 7.574 0.772 RESID 47 (T): N 114.925 114.925 114.223 0.702 RESID 47 (T): HA 3.690 3.690 4.252 -0.562 RESID 47 (T): C 175.615 175.615 176.189 -0.574 RESID 47 (T): CA 66.804 66.804 65.677 1.127 RESID 47 (T): CB 68.895 68.895 68.524 0.371 RESID 47 (T): H 7.629 7.629 7.565 0.064 RESID 48 (M): N 120.050 120.050 121.351 -1.301 RESID 48 (M): HA 4.117 4.117 4.229 -0.112 RESID 48 (M): C 177.928 177.928 178.378 -0.450 RESID 48 (M): CA 59.041 59.041 59.583 -0.542 RESID 48 (M): CB 31.985 31.985 32.562 -0.577 RESID 48 (M): H 7.077 7.077 7.497 -0.420 RESID 49 (L): N 120.156 120.156 120.186 -0.030 RESID 49 (L): HA 3.991 3.991 4.260 -0.269 RESID 49 (L): C 180.284 180.284 179.410 0.874 RESID 49 (L): CA 58.157 58.157 57.314 0.843 RESID 49 (L): CB 42.723 42.723 41.771 0.952 RESID 49 (L): H 7.982 7.982 8.571 -0.589 RESID 50 (I): N 119.987 119.987 119.593 0.394 RESID 50 (I): HA 3.487 3.487 3.538 -0.051 RESID 50 (I): C 178.074 178.074 177.640 0.434 RESID 50 (I): CA 65.734 65.734 65.670 0.064 RESID 50 (I): CB 38.622 38.622 37.550 1.072 RESID 50 (I): H 8.275 8.275 7.696 0.579 RESID 51 (N): N 117.331 117.331 116.420 0.911 RESID 51 (N): HA 4.493 4.493 4.435 0.058 RESID 51 (N): C 178.621 178.621 177.001 1.620 RESID 51 (N): CA 55.787 55.787 56.347 -0.560 RESID 51 (N): CB 38.273 38.273 38.877 -0.604 RESID 51 (N): H 7.902 7.902 7.799 0.103 RESID 52 (E): N 120.128 120.128 120.846 -0.718 RESID 52 (E): HA 4.006 4.006 4.108 -0.102 RESID 52 (E): C 177.628 177.628 177.987 -0.359 RESID 52 (E): CA 59.034 59.034 59.027 0.007 RESID 52 (E): CB 29.714 29.714 29.773 -0.059 RESID 52 (E): H 8.958 8.958 7.944 1.014 RESID 53 (N): N 112.872 112.872 116.804 -3.932 RESID 53 (N): HA 4.666 4.666 4.560 0.106 RESID 53 (N): C 173.022 173.022 175.794 -2.772 RESID 53 (N): CA 53.416 53.416 54.280 -0.864 RESID 53 (N): CB 38.938 38.938 38.829 0.109 RESID 53 (N): H 7.535 7.535 8.111 -0.576 RESID 54 (R): N 118.579 118.579 116.777 1.802 RESID 54 (R): HA 3.975 3.975 4.094 -0.119 RESID 54 (R): C 176.170 176.170 175.212 0.958 RESID 54 (R): CA 56.615 56.615 56.533 0.082 RESID 54 (R): CB 27.180 27.180 27.780 -0.600 RESID 54 (R): H 7.696 7.696 7.606 0.090 RESID 55 (L): N 116.705 116.705 118.938 -2.233 RESID 55 (L): HA 4.097 4.097 4.297 -0.200 RESID 55 (L): C 176.242 176.242 176.822 -0.580 RESID 55 (L): CA 55.099 55.099 53.950 1.149 RESID 55 (L): CB 42.694 42.694 43.047 -0.353 RESID 55 (L): H 7.927 7.927 7.593 0.334 RESID 56 (N): N 120.616 120.616 119.128 1.488 RESID 56 (N): HA 4.708 4.708 4.951 -0.243 RESID 56 (N): C 176.058 176.058 175.807 0.251 RESID 56 (N): CA 51.440 51.440 51.784 -0.344 RESID 56 (N): CB 38.554 38.554 38.309 0.245 RESID 56 (N): H 8.530 8.530 8.552 -0.022 RESID 57 (M): N 121.659 121.659 123.935 -2.276 RESID 57 (M): HA 4.341 4.341 4.068 0.273 RESID 57 (M): C 176.694 176.694 177.585 -0.891 RESID 57 (M): CA 55.717 55.717 58.908 -3.191 RESID 57 (M): CB 30.266 30.266 32.460 -2.194 RESID 57 (M): H 8.628 8.628 8.659 -0.031 RESID 58 (A): N 120.515 120.515 121.239 -0.724 RESID 58 (A): HA 4.267 4.267 4.090 0.177 RESID 58 (A): C 177.625 177.625 178.060 -0.435 RESID 58 (A): CA 52.643 52.643 53.701 -1.058 RESID 58 (A): CB 18.667 18.667 18.777 -0.110 RESID 58 (A): H 7.988 7.988 7.944 0.044 RESID 59 (D): N 121.926 121.926 116.594 5.332 RESID 59 (D): CA 50.871 50.871 51.435 -0.564 RESID 59 (D): CB 42.450 42.450 41.552 0.898 RESID 59 (D): H 8.024 8.024 7.787 0.237 RESID 60 (P): HA 4.186 4.186 4.330 -0.144 RESID 60 (P): C 179.232 179.232 178.424 0.808 RESID 60 (P): CA 65.347 65.347 64.519 0.828 RESID 60 (P): CB 32.399 32.399 32.535 -0.136 RESID 61 (R): N 117.390 117.390 119.588 -2.198 RESID 61 (R): HA 4.107 4.107 4.032 0.075 RESID 61 (R): C 179.817 179.817 178.197 1.620 RESID 61 (R): CA 59.098 59.098 59.675 -0.577 RESID 61 (R): CB 29.670 29.670 28.944 0.726 RESID 61 (R): H 8.597 8.597 8.498 0.099 RESID 62 (A): N 124.172 124.172 120.133 4.039 RESID 62 (A): HA 4.201 4.201 4.174 0.027 RESID 62 (A): C 179.726 179.726 179.921 -0.195 RESID 62 (A): CA 55.011 55.011 54.663 0.348 RESID 62 (A): CB 19.251 19.251 18.453 0.798 RESID 62 (A): H 7.597 7.597 7.824 -0.227 RESID 63 (R): N 116.483 116.483 117.566 -1.083 RESID 63 (R): HA 3.985 3.985 4.303 -0.318 RESID 63 (R): C 179.234 179.234 178.491 0.743 RESID 63 (R): CA 60.029 60.029 58.403 1.626 RESID 63 (R): CB 29.806 29.806 30.340 -0.534 RESID 63 (R): H 7.640 7.640 8.029 -0.389 RESID 64 (Q): N 119.143 119.143 119.379 -0.236 RESID 64 (Q): HA 4.095 4.095 4.113 -0.018 RESID 64 (Q): C 178.261 178.261 176.477 1.784 RESID 64 (Q): CA 59.183 59.183 58.665 0.518 RESID 64 (Q): CB 28.266 28.266 28.912 -0.646 RESID 64 (Q): H 8.114 8.114 7.981 0.133 RESID 65 (Y): N 121.413 121.413 117.191 4.222 RESID 65 (Y): HA 4.321 4.321 4.425 -0.104 RESID 65 (Y): C 180.478 180.478 177.501 2.977 RESID 65 (Y): CA 61.407 61.407 60.345 1.062 RESID 65 (Y): CB 37.831 37.831 39.521 -1.690 RESID 65 (Y): H 7.929 7.929 7.719 0.210 RESID 66 (L): N 119.499 119.499 121.314 -1.815 RESID 66 (L): HA 3.870 3.870 3.871 -0.001 RESID 66 (L): C 180.847 180.847 178.996 1.851 RESID 66 (L): CA 57.959 57.959 57.959 0.000 RESID 66 (L): CB 41.522 41.522 42.004 -0.482 RESID 66 (L): H 8.328 8.328 7.657 0.671 RESID 67 (M): N 122.316 122.316 114.966 7.350 RESID 67 (M): HA 4.100 4.100 4.278 -0.178 RESID 67 (M): C 178.402 178.402 177.372 1.030 RESID 67 (M): CA 59.693 59.693 58.492 1.201 RESID 67 (M): CB 32.202 32.202 32.038 0.164 RESID 67 (M): H 8.480 8.480 7.825 0.655 RESID 68 (K): N 120.460 120.460 117.361 3.099 RESID 68 (K): HA 4.160 4.160 4.206 -0.046 RESID 68 (K): C 179.963 179.963 179.138 0.825 RESID 68 (K): CA 58.857 58.857 58.108 0.749 RESID 68 (K): CB 31.276 31.276 31.713 -0.437 RESID 68 (K): H 8.024 8.024 7.820 0.204 RESID 69 (Q): N 117.834 117.834 119.278 -1.444 RESID 69 (Q): HA 3.858 3.858 4.264 -0.406 RESID 69 (Q): C 178.013 178.013 177.204 0.809 RESID 69 (Q): CA 58.097 58.097 58.139 -0.042 RESID 69 (Q): CB 27.601 27.601 28.683 -1.082 RESID 69 (Q): H 8.281 8.281 8.043 0.238 RESID 70 (T): N 119.066 119.066 115.991 3.075 RESID 70 (T): HA 2.666 2.666 4.134 -1.468 RESID 70 (T): C 175.189 175.189 175.692 -0.503 RESID 70 (T): CA 66.732 66.732 66.396 0.336 RESID 70 (T): CB 68.451 68.451 68.912 -0.461 RESID 70 (T): H 8.245 8.245 7.767 0.478 RESID 71 (E): N 121.112 121.112 121.773 -0.661 RESID 71 (E): HA 3.873 3.873 4.160 -0.287 RESID 71 (E): C 177.903 177.903 178.292 -0.389 RESID 71 (E): CA 60.325 60.325 59.301 1.024 RESID 71 (E): CB 30.065 30.065 29.895 0.170 RESID 71 (E): H 7.872 7.872 8.273 -0.401 RESID 72 (K): N 118.112 118.112 118.170 -0.058 RESID 72 (K): HA 3.853 3.853 4.101 -0.248 RESID 72 (K): C 178.447 178.447 178.727 -0.280 RESID 72 (K): CA 59.199 59.199 58.483 0.716 RESID 72 (K): CB 32.705 32.705 31.860 0.845 RESID 72 (K): H 7.932 7.932 7.691 0.241 RESID 73 (Y): N 119.703 119.703 118.555 1.148 RESID 73 (Y): HA 3.704 3.704 4.247 -0.543 RESID 73 (Y): C 176.953 176.953 177.637 -0.684 RESID 73 (Y): CA 61.540 61.540 61.283 0.257 RESID 73 (Y): CB 38.266 38.266 38.622 -0.356 RESID 73 (Y): H 7.800 7.800 7.678 0.122 RESID 74 (F): N 111.749 111.749 118.387 -6.638 RESID 74 (F): HA 3.886 3.886 4.414 -0.528 RESID 74 (F): C 176.300 176.300 177.573 -1.273 RESID 74 (F): CA 61.784 61.784 59.538 2.246 RESID 74 (F): CB 39.690 39.690 39.690 -0.000 RESID 74 (F): H 7.139 7.139 8.000 -0.861 RESID 75 (F): N 114.845 114.845 117.758 -2.913 RESID 75 (F): HA 5.009 5.009 4.062 0.947 RESID 75 (F): C 176.448 176.448 175.919 0.529 RESID 75 (F): CA 56.575 56.575 59.821 -3.246 RESID 75 (F): CB 40.353 40.353 38.402 1.951 RESID 75 (F): H 8.275 8.275 8.016 0.259 RESID 76 (G): N 109.977 109.977 107.102 2.875 RESID 76 (G): C 173.602 173.602 174.303 -0.701 RESID 76 (G): CA 45.375 45.375 45.233 0.142 RESID 76 (G): H 7.836 7.836 7.590 0.246 RESID 77 (E): N 120.068 120.068 121.675 -1.607 RESID 77 (E): HA 4.259 4.259 3.923 0.336 RESID 77 (E): C 176.925 176.925 177.659 -0.734 RESID 77 (E): CA 56.647 56.647 57.319 -0.673 RESID 77 (E): CB 30.694 30.694 29.740 0.954 RESID 77 (E): H 8.445 8.445 8.138 0.307 RESID 78 (G): N 110.135 110.135 108.031 2.104 RESID 78 (G): C 174.241 174.241 174.078 0.163 RESID 78 (G): CA 45.368 45.368 44.489 0.879 RESID 78 (G): H 8.457 8.457 7.737 0.720 RESID 79 (A): N 123.773 123.773 126.085 -2.312 RESID 79 (A): HA 4.208 4.208 4.218 -0.010 RESID 79 (A): C 177.657 177.657 177.618 0.039 RESID 79 (A): CA 52.782 52.782 52.401 0.381 RESID 79 (A): CB 19.145 19.145 20.308 -1.163 RESID 79 (A): H 8.195 8.195 8.007 0.188 RESID 80 (D): N 118.833 118.833 117.948 0.885 RESID 80 (D): HA 4.473 4.473 4.862 -0.389 RESID 80 (D): C 176.374 176.374 175.472 0.902 RESID 80 (D): CA 54.383 54.383 53.436 0.947 RESID 80 (D): CB 40.940 40.940 42.406 -1.466 RESID 80 (D): H 8.347 8.347 8.358 -0.011 RESID 81 (Q): N 120.376 120.376 118.268 2.108 RESID 81 (Q): HA 4.225 4.225 4.534 -0.309 RESID 81 (Q): C 176.029 176.029 174.791 1.238 RESID 81 (Q): CA 55.969 55.969 54.586 1.383 RESID 81 (Q): CB 29.242 29.242 30.935 -1.693 RESID 81 (Q): H 8.188 8.188 8.313 -0.125 RESID 82 (A): N 124.734 124.734 122.371 2.363 RESID 82 (A): HA 4.271 4.271 4.563 -0.292 RESID 82 (A): C 178.011 178.011 175.638 2.373 RESID 82 (A): CA 52.680 52.680 52.431 0.249 RESID 82 (A): CB 19.023 19.023 19.514 -0.491 RESID 82 (A): H 8.307 8.307 8.483 -0.176 RESID 83 (S): N 114.999 114.999 117.892 -2.893 RESID 83 (S): HA 4.368 4.368 4.873 -0.505 RESID 83 (S): C 175.141 175.141 173.975 1.166 RESID 83 (S): CA 58.843 58.843 58.158 0.685 RESID 83 (S): CB 63.849 63.849 64.138 -0.289 RESID 83 (S): H 8.269 8.269 8.310 -0.041 RESID 84 (G): N 110.722 110.722 111.600 -0.878 RESID 84 (G): C 173.457 173.457 173.339 0.118 RESID 84 (G): CA 45.168 45.168 44.741 0.427 RESID 84 (G): H 8.324 8.324 8.471 -0.147 RESID 85 (Y): N 121.054 121.054 118.872 2.182 RESID 85 (Y): HA 4.395 4.395 4.687 -0.292 RESID 85 (Y): C 174.866 174.866 175.526 -0.660 RESID 85 (Y): CA 58.433 58.433 58.666 -0.233 RESID 85 (Y): CB 38.856 38.856 39.504 -0.648 RESID 85 (Y): H 7.982 7.982 8.263 -0.281 RESID 86 (V): N 127.973 127.973 122.855 5.118 RESID 86 (V): CA 58.815 58.815 60.606 -1.791 RESID 86 (V): CB 33.360 33.360 31.623 1.737 RESID 86 (V): H 7.734 7.734 7.563 0.171 RESID 88 (P): HA 4.320 4.320 4.277 0.043 RESID 88 (P): C 176.654 176.654 176.397 0.257 RESID 88 (P): CA 62.735 62.735 63.653 -0.918 RESID 88 (P): CB 32.007 32.007 31.903 0.104 RESID 89 (A): N 124.497 124.497 121.212 3.285 RESID 89 (A): HA 4.213 4.213 4.154 0.059 RESID 89 (A): C 177.739 177.739 178.519 -0.780 RESID 89 (A): CA 52.564 52.564 52.819 -0.255 RESID 89 (A): CB 19.103 19.103 16.994 2.109 RESID 89 (A): H 8.332 8.332 8.155 0.177 RESID 90 (Q): N 119.712 119.712 118.182 1.530 RESID 90 (Q): HA 4.301 4.301 4.205 0.096 RESID 90 (Q): C 175.302 175.302 177.069 -1.767 RESID 90 (Q): CA 55.717 55.717 56.556 -0.839 RESID 90 (Q): CB 29.764 29.764 29.214 0.550 RESID 90 (Q): H 8.338 8.338 8.577 -0.239 N HA C CA CB H RESID 3 (R): 5.967 -0.426 0.753 0.950 -2.406 0.278 RESID 4 (M): 6.360 0.086 0.973 -1.559 -1.920 0.055 RESID 5 (I): -1.278 -0.038 0.332 -0.746 0.757 0.272 RESID 6 (H): 1.462 -0.879 -2.288 2.451 0.425 0.477 RESID 7 (C): 9.234 -0.008 1.548 2.522 3.075 -0.177 RESID 8 (A): 5.426 0.559 1.343 0.720 1.501 1.684 RESID 9 (K): 5.327 ----- ----- -2.119 0.998 1.524 RESID 10 (L): ----- 0.041 1.837 0.013 -0.455 ----- RESID 11 (G): 2.668 ----- -0.170 1.883 ----- 0.241 RESID 12 (K): -4.237 0.035 -0.163 -1.001 0.776 -0.829 RESID 13 (E): 0.891 0.435 0.538 -0.322 -0.292 -0.192 RESID 14 (A): 0.272 -0.304 0.064 1.374 0.545 0.503 RESID 15 (E): -0.529 -0.187 1.413 2.176 0.059 -0.059 RESID 16 (G): 1.927 ----- -1.616 -0.127 ----- 0.735 RESID 17 (L): -2.087 -0.362 -0.099 -0.254 0.896 1.294 RESID 18 (D): -0.150 -0.012 0.984 1.021 2.570 0.573 RESID 19 (F): -4.923 ----- ----- 0.776 -2.170 -0.591 RESID 21 (P): ----- -0.171 -2.283 -0.619 -0.764 ----- RESID 22 (L): -3.791 ----- ----- -0.368 3.165 -1.024 RESID 24 (G): -3.308 ----- -0.611 1.085 ----- 0.519 RESID 25 (E): 2.637 -0.269 0.474 0.938 -0.441 0.060 RESID 26 (L): -1.146 0.281 0.300 0.425 -0.656 0.626 RESID 27 (G): -2.170 ----- 0.014 1.011 ----- -1.363 RESID 28 (K): 1.923 -0.471 -0.504 1.044 -0.381 -0.159 RESID 29 (R): 3.163 -0.302 ----- 2.179 0.232 0.543 RESID 30 (L): -1.564 -0.329 -1.071 -0.011 -0.777 0.277 RESID 31 (Y): 0.081 -0.338 2.334 0.754 1.123 -0.045 RESID 32 (E): 1.571 0.012 2.093 2.487 2.052 0.394 RESID 33 (S): -4.910 0.422 -2.131 0.316 1.274 0.033 RESID 34 (V): 1.642 ----- ----- 0.974 1.194 0.385 RESID 35 (S): ----- -0.790 0.170 1.700 0.942 ----- RESID 36 (K): -2.181 -0.237 1.049 1.789 -0.003 -0.125 RESID 37 (Q): -0.798 -0.197 -0.177 0.550 0.288 0.434 RESID 38 (A): 0.428 0.054 2.236 2.459 1.289 -0.004 RESID 39 (W): -0.011 0.509 -0.094 -0.002 1.022 0.958 RESID 40 (Q): 1.224 0.100 1.328 -0.013 -0.230 0.543 RESID 41 (D): 0.352 -0.074 1.605 0.852 -0.886 0.242 RESID 42 (W): 1.125 -0.491 -1.380 -0.809 0.240 0.126 RESID 43 (L): 0.292 -0.661 2.033 0.308 0.013 0.159 RESID 44 (K): -2.293 0.161 0.190 -0.249 0.051 -0.502 RESID 45 (Q): 3.954 -0.213 -0.386 -0.633 -0.060 -0.748 RESID 46 (Q): 1.360 -0.885 -1.221 -0.427 0.064 0.772 RESID 47 (T): 0.702 -0.562 -0.574 1.127 0.371 0.064 RESID 48 (M): -1.301 -0.112 -0.450 -0.542 -0.577 -0.420 RESID 49 (L): -0.030 -0.269 0.874 0.843 0.952 -0.589 RESID 50 (I): 0.394 -0.051 0.434 0.064 1.072 0.579 RESID 51 (N): 0.911 0.058 1.620 -0.560 -0.604 0.103 RESID 52 (E): -0.718 -0.102 -0.359 0.007 -0.059 1.014 RESID 53 (N): -3.932 0.106 -2.772 -0.864 0.109 -0.576 RESID 54 (R): 1.802 -0.119 0.958 0.082 -0.600 0.090 RESID 55 (L): -2.233 -0.200 -0.580 1.149 -0.353 0.334 RESID 56 (N): 1.488 -0.243 0.251 -0.344 0.245 -0.022 RESID 57 (M): -2.276 0.273 -0.891 -3.191 -2.194 -0.031 RESID 58 (A): -0.724 0.177 -0.435 -1.058 -0.110 0.044 RESID 59 (D): 5.332 ----- ----- -0.564 0.898 0.237 RESID 60 (P): ----- -0.144 0.808 0.828 -0.136 ----- RESID 61 (R): -2.198 0.075 1.620 -0.577 0.726 0.099 RESID 62 (A): 4.039 0.027 -0.195 0.348 0.798 -0.227 RESID 63 (R): -1.083 -0.318 0.743 1.626 -0.534 -0.389 RESID 64 (Q): -0.236 -0.018 1.784 0.518 -0.646 0.133 RESID 65 (Y): 4.222 -0.104 2.977 1.062 -1.690 0.210 RESID 66 (L): -1.815 -0.001 1.851 0.000 -0.482 0.671 RESID 67 (M): 7.350 -0.178 1.030 1.201 0.164 0.655 RESID 68 (K): 3.099 -0.046 0.825 0.749 -0.437 0.204 RESID 69 (Q): -1.444 -0.406 0.809 -0.042 -1.082 0.238 RESID 70 (T): 3.075 -1.468 -0.503 0.336 -0.461 0.478 RESID 71 (E): -0.661 -0.287 -0.389 1.024 0.170 -0.401 RESID 72 (K): -0.058 -0.248 -0.280 0.716 0.845 0.241 RESID 73 (Y): 1.148 -0.543 -0.684 0.257 -0.356 0.122 RESID 74 (F): -6.638 -0.528 -1.273 2.246 -0.000 -0.861 RESID 75 (F): -2.913 0.947 0.529 -3.246 1.951 0.259 RESID 76 (G): 2.875 ----- -0.701 0.142 ----- 0.246 RESID 77 (E): -1.607 0.336 -0.734 -0.673 0.954 0.307 RESID 78 (G): 2.104 ----- 0.163 0.879 ----- 0.720 RESID 79 (A): -2.312 -0.010 0.039 0.381 -1.163 0.188 RESID 80 (D): 0.885 -0.389 0.902 0.947 -1.466 -0.011 RESID 81 (Q): 2.108 -0.309 1.238 1.383 -1.693 -0.125 RESID 82 (A): 2.363 -0.292 2.373 0.249 -0.491 -0.176 RESID 83 (S): -2.893 -0.505 1.166 0.685 -0.289 -0.041 RESID 84 (G): -0.878 ----- 0.118 0.427 ----- -0.147 RESID 85 (Y): 2.182 -0.292 -0.660 -0.233 -0.648 -0.281 RESID 86 (V): 5.118 ----- ----- -1.791 1.737 0.171 RESID 88 (P): ----- 0.043 0.257 -0.918 0.104 ----- RESID 89 (A): 3.285 0.059 -0.780 -0.255 2.109 0.177 RESID 90 (Q): 1.530 0.096 -1.767 -0.839 0.550 -0.239 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 81 Average Difference: -0.565 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 84 Average Difference: 0.131 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.200 ppm Count: 79 Average Difference: -0.234 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 86 Average Difference: -0.311 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 79 Average Difference: -0.130 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 81 Average Difference: -0.131 +/- 0.516 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 125.440 0.141 RESID 2 (A): HA 4.204 4.204 4.149 0.055 RESID 2 (A): C 176.764 176.764 177.990 -1.226 RESID 2 (A): CA 52.280 52.280 54.300 -2.020 RESID 2 (A): CB 19.494 19.494 19.202 0.292 RESID 2 (A): H 8.203 8.203 8.665 -0.462 RESID 3 (R): N 123.058 123.058 115.092 7.966 RESID 3 (R): HA 4.247 4.247 4.466 -0.219 RESID 3 (R): C 174.914 174.914 174.106 0.808 RESID 3 (R): CA 55.678 55.678 55.580 0.098 RESID 3 (R): CB 31.276 31.276 32.693 -1.417 RESID 3 (R): H 8.649 8.649 7.821 0.828 RESID 4 (M): N 125.010 125.010 118.774 6.236 RESID 4 (M): HA 4.966 4.966 4.761 0.205 RESID 4 (M): C 176.144 176.144 175.020 1.124 RESID 4 (M): CA 53.311 53.311 54.819 -1.508 RESID 4 (M): CB 32.120 32.120 33.480 -1.360 RESID 4 (M): H 8.427 8.427 8.436 -0.009 RESID 5 (I): N 117.850 117.850 117.140 0.710 RESID 5 (I): HA 4.623 4.623 4.592 0.031 RESID 5 (I): C 174.207 174.207 173.557 0.650 RESID 5 (I): CA 58.353 58.353 58.580 -0.227 RESID 5 (I): CB 42.910 42.910 41.755 1.155 RESID 5 (I): H 8.860 8.860 8.872 -0.012 RESID 6 (H): N 120.378 120.378 117.460 2.918 RESID 6 (H): HA 4.301 4.301 4.999 -0.698 RESID 6 (H): C 173.087 173.087 174.953 -1.866 RESID 6 (H): CA 56.131 56.131 53.830 2.301 RESID 6 (H): CB 28.508 28.508 28.167 0.341 RESID 6 (H): H 8.506 8.506 8.317 0.189 RESID 7 (C): N 131.021 131.021 125.299 5.722 RESID 7 (C): HA 4.154 4.154 4.111 0.043 RESID 7 (C): C 177.621 177.621 175.126 2.495 RESID 7 (C): CA 61.346 61.346 59.620 1.726 RESID 7 (C): CB 31.004 31.004 27.332 3.672 RESID 7 (C): H 7.873 7.873 8.229 -0.356 RESID 8 (A): N 133.325 133.325 130.570 2.755 RESID 8 (A): HA 4.229 4.229 3.988 0.241 RESID 8 (A): C 178.608 178.608 176.760 1.848 RESID 8 (A): CA 54.478 54.478 53.072 1.406 RESID 8 (A): CB 19.264 19.264 17.658 1.606 RESID 8 (A): H 9.543 9.543 7.822 1.721 RESID 9 (K): N 122.128 122.128 117.738 4.390 RESID 9 (K): CA 56.353 56.353 58.065 -1.712 RESID 9 (K): CB 33.619 33.619 32.940 0.679 RESID 9 (K): H 9.739 9.739 7.624 2.115 RESID 10 (L): HA 4.194 4.194 4.641 -0.447 RESID 10 (L): C 178.870 178.870 177.837 1.033 RESID 10 (L): CA 55.934 55.934 55.205 0.729 RESID 10 (L): CB 42.693 42.693 43.101 -0.408 RESID 11 (G): N 107.385 107.385 104.615 2.770 RESID 11 (G): C 173.268 173.268 173.929 -0.661 RESID 11 (G): CA 46.756 46.756 44.889 1.867 RESID 11 (G): H 8.258 8.258 8.075 0.183 RESID 12 (K): N 112.456 112.456 118.750 -6.294 RESID 12 (K): HA 4.547 4.547 4.765 -0.218 RESID 12 (K): C 173.822 173.822 174.485 -0.663 RESID 12 (K): CA 53.523 53.523 53.713 -0.190 RESID 12 (K): CB 35.156 35.156 34.261 0.895 RESID 12 (K): H 6.772 6.772 7.775 -1.003 RESID 13 (E): N 121.058 121.058 119.870 1.188 RESID 13 (E): HA 4.874 4.874 4.572 0.302 RESID 13 (E): C 176.290 176.290 175.704 0.586 RESID 13 (E): CA 56.291 56.291 56.189 0.102 RESID 13 (E): CB 29.827 29.827 29.866 -0.040 RESID 13 (E): H 8.402 8.402 8.482 -0.080 RESID 14 (A): N 127.978 127.978 128.103 -0.125 RESID 14 (A): HA 4.514 4.514 4.815 -0.301 RESID 14 (A): C 175.156 175.156 175.725 -0.569 RESID 14 (A): CA 51.437 51.437 50.137 1.300 RESID 14 (A): CB 23.586 23.586 22.781 0.805 RESID 14 (A): H 9.330 9.330 8.807 0.523 RESID 15 (E): N 120.272 120.272 119.668 0.604 RESID 15 (E): HA 4.573 4.573 4.482 0.091 RESID 15 (E): C 178.292 178.292 177.070 1.222 RESID 15 (E): CA 57.645 57.645 56.293 1.352 RESID 15 (E): CB 30.016 30.016 31.093 -1.077 RESID 15 (E): H 8.560 8.560 8.701 -0.141 RESID 16 (G): N 113.246 113.246 107.538 5.708 RESID 16 (G): C 172.877 172.877 174.925 -2.048 RESID 16 (G): CA 44.636 44.636 43.590 1.046 RESID 16 (G): H 9.236 9.236 8.347 0.889 RESID 17 (L): N 120.058 120.058 124.770 -4.712 RESID 17 (L): HA 3.960 3.960 3.897 0.063 RESID 17 (L): C 177.457 177.457 176.910 0.547 RESID 17 (L): CA 55.375 55.375 56.408 -1.033 RESID 17 (L): CB 43.355 43.355 42.073 1.282 RESID 17 (L): H 9.482 9.482 8.043 1.439 RESID 18 (D): N 118.600 118.600 117.141 1.459 RESID 18 (D): HA 4.531 4.531 4.385 0.146 RESID 18 (D): C 175.929 175.929 174.383 1.546 RESID 18 (D): CA 56.544 56.544 55.616 0.928 RESID 18 (D): CB 41.655 41.655 40.150 1.505 RESID 18 (D): H 8.848 8.848 8.231 0.617 RESID 19 (F): N 113.195 113.195 115.299 -2.104 RESID 19 (F): CA 55.070 55.070 54.853 0.217 RESID 19 (F): CB 38.588 38.588 40.816 -2.228 RESID 19 (F): H 7.108 7.108 7.309 -0.201 RESID 21 (P): HA 4.357 4.357 4.549 -0.192 RESID 21 (P): C 174.627 174.627 175.531 -0.904 RESID 21 (P): CA 63.914 63.914 64.547 -0.633 RESID 21 (P): CB 31.431 31.431 32.091 -0.660 RESID 22 (L): N 117.643 117.643 112.072 5.571 RESID 22 (L): CA 51.462 51.462 51.659 -0.197 RESID 22 (L): CB 46.011 46.011 42.103 3.908 RESID 22 (L): H 6.788 6.788 7.113 -0.325 RESID 24 (G): N 105.443 105.443 108.980 -3.537 RESID 24 (G): C 175.297 175.297 175.790 -0.493 RESID 24 (G): CA 45.381 45.381 44.095 1.286 RESID 24 (G): H 8.367 8.367 7.704 0.663 RESID 25 (E): N 122.031 122.031 118.404 3.627 RESID 25 (E): HA 3.887 3.887 4.116 -0.229 RESID 25 (E): C 179.015 179.015 177.948 1.067 RESID 25 (E): CA 59.283 59.283 58.364 0.919 RESID 25 (E): CB 29.176 29.176 29.845 -0.669 RESID 25 (E): H 8.737 8.737 8.680 0.057 RESID 26 (L): N 120.531 120.531 120.471 0.060 RESID 26 (L): HA 4.104 4.104 4.318 -0.214 RESID 26 (L): C 178.836 178.836 178.329 0.507 RESID 26 (L): CA 57.981 57.981 56.992 0.988 RESID 26 (L): CB 40.939 40.939 40.979 -0.040 RESID 26 (L): H 8.852 8.852 7.955 0.897 RESID 27 (G): N 102.599 102.599 106.679 -4.080 RESID 27 (G): C 175.874 175.874 175.638 0.236 RESID 27 (G): CA 48.024 48.024 47.017 1.007 RESID 27 (G): H 6.894 6.894 8.439 -1.545 RESID 28 (K): N 122.738 122.738 119.774 2.964 RESID 28 (K): HA 3.914 3.914 4.281 -0.367 RESID 28 (K): C 177.965 177.965 178.303 -0.338 RESID 28 (K): CA 59.844 59.844 58.979 0.865 RESID 28 (K): CB 32.169 32.169 31.910 0.259 RESID 28 (K): H 7.449 7.449 7.481 -0.032 RESID 29 (R): N 119.988 119.988 116.202 3.786 RESID 29 (R): HA 3.998 3.998 4.257 -0.259 RESID 29 (R): CA 59.876 59.876 57.096 2.780 RESID 29 (R): CB 30.829 30.829 29.898 0.930 RESID 29 (R): H 8.194 8.194 7.688 0.506 RESID 30 (L): N 119.547 119.547 119.611 -0.064 RESID 30 (L): HA 3.849 3.849 4.308 -0.459 RESID 30 (L): C 177.351 177.351 178.643 -1.292 RESID 30 (L): CA 58.068 58.068 57.519 0.549 RESID 30 (L): CB 41.547 41.547 42.617 -1.070 RESID 30 (L): H 8.333 8.333 7.570 0.763 RESID 31 (Y): N 118.033 118.033 117.531 0.502 RESID 31 (Y): HA 3.895 3.895 4.128 -0.233 RESID 31 (Y): C 178.434 178.434 175.843 2.591 RESID 31 (Y): CA 61.391 61.391 59.922 1.469 RESID 31 (Y): CB 39.083 39.083 38.015 1.068 RESID 31 (Y): H 8.106 8.106 8.336 -0.230 RESID 32 (E): N 117.126 117.126 115.859 1.267 RESID 32 (E): HA 3.926 3.926 3.797 0.129 RESID 32 (E): C 178.370 178.370 176.586 1.784 RESID 32 (E): CA 58.603 58.603 55.856 2.747 RESID 32 (E): CB 30.580 30.580 28.300 2.280 RESID 32 (E): H 8.260 8.260 7.670 0.590 RESID 33 (S): N 108.887 108.887 113.995 -5.108 RESID 33 (S): HA 4.910 4.910 4.349 0.561 RESID 33 (S): C 171.776 171.776 175.752 -3.976 RESID 33 (S): CA 60.399 60.399 58.719 1.680 RESID 33 (S): CB 67.057 67.057 64.829 2.228 RESID 33 (S): H 7.553 7.553 7.216 0.337 RESID 34 (V): N 120.097 120.097 120.504 -0.407 RESID 34 (V): CA 61.287 61.287 65.539 -4.252 RESID 34 (V): CB 34.048 34.048 31.525 2.523 RESID 34 (V): H 8.396 8.396 8.185 0.211 RESID 35 (S): HA 4.107 4.107 4.070 0.037 RESID 35 (S): C 174.321 174.321 174.665 -0.344 RESID 35 (S): CA 58.771 58.771 59.605 -0.834 RESID 35 (S): CB 66.899 66.899 62.935 3.964 RESID 36 (K): N 119.115 119.115 120.722 -1.607 RESID 36 (K): HA 4.016 4.016 4.262 -0.246 RESID 36 (K): C 179.407 179.407 177.949 1.458 RESID 36 (K): CA 60.728 60.728 57.616 3.112 RESID 36 (K): CB 32.746 32.746 32.562 0.184 RESID 36 (K): H 8.562 8.562 8.469 0.093 RESID 37 (Q): N 118.142 118.142 118.611 -0.469 RESID 37 (Q): HA 3.970 3.970 4.280 -0.310 RESID 37 (Q): C 177.580 177.580 178.074 -0.494 RESID 37 (Q): CA 59.134 59.134 58.124 1.010 RESID 37 (Q): CB 28.534 28.534 28.787 -0.253 RESID 37 (Q): H 8.958 8.958 8.217 0.741 RESID 38 (A): N 121.173 121.173 122.916 -1.743 RESID 38 (A): HA 4.409 4.409 4.199 0.210 RESID 38 (A): C 181.081 181.081 178.949 2.132 RESID 38 (A): CA 55.065 55.065 54.422 0.643 RESID 38 (A): CB 19.574 19.574 17.859 1.715 RESID 38 (A): H 8.233 8.233 7.724 0.508 RESID 39 (W): N 121.046 121.046 119.875 1.171 RESID 39 (W): HA 4.898 4.898 4.320 0.578 RESID 39 (W): C 176.886 176.886 177.614 -0.728 RESID 39 (W): CA 60.403 60.403 60.298 0.105 RESID 39 (W): CB 30.640 30.640 29.442 1.198 RESID 39 (W): H 8.891 8.891 7.829 1.062 RESID 40 (Q): N 117.010 117.010 115.287 1.723 RESID 40 (Q): HA 3.715 3.715 3.900 -0.185 RESID 40 (Q): C 179.512 179.512 177.839 1.673 RESID 40 (Q): CA 59.159 59.159 58.766 0.393 RESID 40 (Q): CB 27.821 27.821 28.455 -0.634 RESID 40 (Q): H 8.541 8.541 7.675 0.866 RESID 41 (D): N 120.036 120.036 121.598 -1.562 RESID 41 (D): HA 4.396 4.396 4.380 0.016 RESID 41 (D): C 179.637 179.637 177.805 1.832 RESID 41 (D): CA 57.571 57.571 57.255 0.315 RESID 41 (D): CB 40.205 40.205 40.764 -0.559 RESID 41 (D): H 8.119 8.119 7.766 0.353 RESID 42 (W): N 123.295 123.295 120.437 2.858 RESID 42 (W): HA 3.992 3.992 4.367 -0.375 RESID 42 (W): C 176.559 176.559 177.856 -1.297 RESID 42 (W): CA 58.825 58.825 61.059 -2.234 RESID 42 (W): CB 30.101 30.101 29.268 0.833 RESID 42 (W): H 8.015 8.015 8.731 -0.716 RESID 43 (L): N 118.444 118.444 116.739 1.705 RESID 43 (L): HA 3.073 3.073 3.639 -0.566 RESID 43 (L): C 180.127 180.127 178.504 1.623 RESID 43 (L): CA 57.710 57.710 57.364 0.346 RESID 43 (L): CB 40.675 40.675 41.231 -0.556 RESID 43 (L): H 8.027 8.027 7.100 0.927 RESID 44 (K): N 117.577 117.577 119.159 -1.582 RESID 44 (K): HA 3.871 3.871 3.924 -0.053 RESID 44 (K): C 179.010 179.010 179.085 -0.075 RESID 44 (K): CA 59.496 59.496 59.169 0.327 RESID 44 (K): CB 32.301 32.301 31.964 0.337 RESID 44 (K): H 7.065 7.065 7.690 -0.625 RESID 45 (Q): N 120.755 120.755 117.907 2.848 RESID 45 (Q): HA 3.834 3.834 4.129 -0.295 RESID 45 (Q): C 177.807 177.807 178.075 -0.268 RESID 45 (Q): CA 57.760 57.760 58.507 -0.747 RESID 45 (Q): CB 27.623 27.623 28.055 -0.432 RESID 45 (Q): H 7.033 7.033 7.888 -0.855 RESID 46 (Q): N 120.768 120.768 120.446 0.322 RESID 46 (Q): HA 3.065 3.065 3.799 -0.734 RESID 46 (Q): C 177.167 177.167 178.391 -1.224 RESID 46 (Q): CA 59.136 59.136 59.332 -0.196 RESID 46 (Q): CB 28.416 28.416 28.441 -0.025 RESID 46 (Q): H 8.346 8.346 7.573 0.773 RESID 47 (T): N 114.925 114.925 115.843 -0.918 RESID 47 (T): HA 3.690 3.690 4.124 -0.434 RESID 47 (T): C 175.615 175.615 176.165 -0.550 RESID 47 (T): CA 66.804 66.804 65.676 1.128 RESID 47 (T): CB 68.895 68.895 68.891 0.004 RESID 47 (T): H 7.629 7.629 7.497 0.132 RESID 48 (M): N 120.050 120.050 122.280 -2.230 RESID 48 (M): HA 4.117 4.117 3.992 0.125 RESID 48 (M): C 177.928 177.928 178.181 -0.253 RESID 48 (M): CA 59.041 59.041 59.967 -0.926 RESID 48 (M): CB 31.985 31.985 32.532 -0.547 RESID 48 (M): H 7.077 7.077 7.725 -0.648 RESID 49 (L): N 120.156 120.156 118.493 1.663 RESID 49 (L): HA 3.991 3.991 4.070 -0.079 RESID 49 (L): C 180.284 180.284 179.025 1.259 RESID 49 (L): CA 58.157 58.157 58.161 -0.004 RESID 49 (L): CB 42.723 42.723 40.714 2.010 RESID 49 (L): H 7.982 7.982 8.629 -0.647 RESID 50 (I): N 119.987 119.987 119.273 0.714 RESID 50 (I): HA 3.487 3.487 3.579 -0.092 RESID 50 (I): C 178.074 178.074 178.478 -0.404 RESID 50 (I): CA 65.734 65.734 65.259 0.475 RESID 50 (I): CB 38.622 38.622 37.513 1.109 RESID 50 (I): H 8.275 8.275 7.488 0.787 RESID 51 (N): N 117.331 117.331 117.949 -0.618 RESID 51 (N): HA 4.493 4.493 4.353 0.140 RESID 51 (N): C 178.621 178.621 176.706 1.915 RESID 51 (N): CA 55.787 55.787 56.669 -0.881 RESID 51 (N): CB 38.273 38.273 38.775 -0.502 RESID 51 (N): H 7.902 7.902 8.354 -0.452 RESID 52 (E): N 120.128 120.128 119.964 0.164 RESID 52 (E): HA 4.006 4.006 4.110 -0.104 RESID 52 (E): C 177.628 177.628 178.288 -0.660 RESID 52 (E): CA 59.034 59.034 58.804 0.230 RESID 52 (E): CB 29.714 29.714 29.910 -0.196 RESID 52 (E): H 8.958 8.958 8.370 0.588 RESID 53 (N): N 112.872 112.872 115.650 -2.778 RESID 53 (N): HA 4.666 4.666 4.535 0.131 RESID 53 (N): C 173.022 173.022 175.461 -2.439 RESID 53 (N): CA 53.416 53.416 54.198 -0.782 RESID 53 (N): CB 38.938 38.938 38.977 -0.039 RESID 53 (N): H 7.535 7.535 8.159 -0.624 RESID 54 (R): N 118.579 118.579 116.026 2.553 RESID 54 (R): HA 3.975 3.975 4.036 -0.061 RESID 54 (R): C 176.170 176.170 175.321 0.849 RESID 54 (R): CA 56.615 56.615 56.698 -0.083 RESID 54 (R): CB 27.180 27.180 27.039 0.141 RESID 54 (R): H 7.696 7.696 7.699 -0.003 RESID 55 (L): N 116.705 116.705 119.437 -2.732 RESID 55 (L): HA 4.097 4.097 4.405 -0.308 RESID 55 (L): C 176.242 176.242 177.379 -1.137 RESID 55 (L): CA 55.099 55.099 53.620 1.479 RESID 55 (L): CB 42.694 42.694 42.888 -0.194 RESID 55 (L): H 7.927 7.927 7.578 0.349 RESID 56 (N): N 120.616 120.616 119.212 1.404 RESID 56 (N): HA 4.708 4.708 4.866 -0.158 RESID 56 (N): C 176.058 176.058 176.057 0.001 RESID 56 (N): CA 51.440 51.440 52.128 -0.688 RESID 56 (N): CB 38.554 38.554 38.158 0.396 RESID 56 (N): H 8.530 8.530 8.587 -0.057 RESID 57 (M): N 121.659 121.659 121.842 -0.183 RESID 57 (M): HA 4.341 4.341 4.083 0.258 RESID 57 (M): C 176.694 176.694 177.373 -0.679 RESID 57 (M): CA 55.717 55.717 59.305 -3.588 RESID 57 (M): CB 30.266 30.266 32.160 -1.894 RESID 57 (M): H 8.628 8.628 7.613 1.015 RESID 58 (A): N 120.515 120.515 121.147 -0.632 RESID 58 (A): HA 4.267 4.267 4.117 0.150 RESID 58 (A): C 177.625 177.625 177.868 -0.243 RESID 58 (A): CA 52.643 52.643 53.574 -0.931 RESID 58 (A): CB 18.667 18.667 18.506 0.161 RESID 58 (A): H 7.988 7.988 8.125 -0.137 RESID 59 (D): N 121.926 121.926 116.767 5.159 RESID 59 (D): CA 50.871 50.871 51.506 -0.635 RESID 59 (D): CB 42.450 42.450 41.752 0.698 RESID 59 (D): H 8.024 8.024 7.628 0.396 RESID 60 (P): HA 4.186 4.186 4.375 -0.189 RESID 60 (P): C 179.232 179.232 177.731 1.501 RESID 60 (P): CA 65.347 65.347 64.295 1.052 RESID 60 (P): CB 32.399 32.399 32.285 0.114 RESID 61 (R): N 117.390 117.390 118.445 -1.055 RESID 61 (R): HA 4.107 4.107 4.129 -0.022 RESID 61 (R): C 179.817 179.817 178.189 1.628 RESID 61 (R): CA 59.098 59.098 58.407 0.690 RESID 61 (R): CB 29.670 29.670 28.830 0.840 RESID 61 (R): H 8.597 8.597 8.532 0.065 RESID 62 (A): N 124.172 124.172 120.159 4.013 RESID 62 (A): HA 4.201 4.201 4.343 -0.142 RESID 62 (A): C 179.726 179.726 179.472 0.254 RESID 62 (A): CA 55.011 55.011 54.310 0.701 RESID 62 (A): CB 19.251 19.251 18.579 0.671 RESID 62 (A): H 7.597 7.597 7.583 0.014 RESID 63 (R): N 116.483 116.483 117.676 -1.193 RESID 63 (R): HA 3.985 3.985 4.285 -0.300 RESID 63 (R): C 179.234 179.234 178.646 0.588 RESID 63 (R): CA 60.029 60.029 57.401 2.628 RESID 63 (R): CB 29.806 29.806 29.592 0.214 RESID 63 (R): H 7.640 7.640 7.909 -0.269 RESID 64 (Q): N 119.143 119.143 118.855 0.288 RESID 64 (Q): HA 4.095 4.095 4.213 -0.118 RESID 64 (Q): C 178.261 178.261 176.833 1.428 RESID 64 (Q): CA 59.183 59.183 58.268 0.915 RESID 64 (Q): CB 28.266 28.266 29.046 -0.780 RESID 64 (Q): H 8.114 8.114 7.759 0.355 RESID 65 (Y): N 121.413 121.413 118.932 2.481 RESID 65 (Y): HA 4.321 4.321 4.415 -0.095 RESID 65 (Y): C 180.478 180.478 177.339 3.139 RESID 65 (Y): CA 61.407 61.407 60.523 0.884 RESID 65 (Y): CB 37.831 37.831 39.255 -1.423 RESID 65 (Y): H 7.929 7.929 7.645 0.284 RESID 66 (L): N 119.499 119.499 120.469 -0.970 RESID 66 (L): HA 3.870 3.870 3.738 0.132 RESID 66 (L): C 180.847 180.847 178.754 2.093 RESID 66 (L): CA 57.959 57.959 58.017 -0.058 RESID 66 (L): CB 41.522 41.522 41.844 -0.322 RESID 66 (L): H 8.328 8.328 7.710 0.618 RESID 67 (M): N 122.316 122.316 114.726 7.590 RESID 67 (M): HA 4.100 4.100 4.277 -0.177 RESID 67 (M): C 178.402 178.402 178.235 0.167 RESID 67 (M): CA 59.693 59.693 57.731 1.962 RESID 67 (M): CB 32.202 32.202 31.595 0.607 RESID 67 (M): H 8.480 8.480 7.677 0.803 RESID 68 (K): N 120.460 120.460 116.857 3.603 RESID 68 (K): HA 4.160 4.160 4.263 -0.103 RESID 68 (K): C 179.963 179.963 179.013 0.950 RESID 68 (K): CA 58.857 58.857 57.871 0.986 RESID 68 (K): CB 31.276 31.276 31.837 -0.561 RESID 68 (K): H 8.024 8.024 8.020 0.004 RESID 69 (Q): N 117.834 117.834 119.103 -1.269 RESID 69 (Q): HA 3.858 3.858 4.176 -0.318 RESID 69 (Q): C 178.013 178.013 177.213 0.800 RESID 69 (Q): CA 58.097 58.097 57.887 0.210 RESID 69 (Q): CB 27.601 27.601 28.551 -0.950 RESID 69 (Q): H 8.281 8.281 7.956 0.325 RESID 70 (T): N 119.066 119.066 115.246 3.820 RESID 70 (T): HA 2.666 2.666 4.193 -1.527 RESID 70 (T): C 175.189 175.189 175.494 -0.305 RESID 70 (T): CA 66.732 66.732 66.345 0.387 RESID 70 (T): CB 68.451 68.451 68.985 -0.534 RESID 70 (T): H 8.245 8.245 7.860 0.385 RESID 71 (E): N 121.112 121.112 121.879 -0.767 RESID 71 (E): HA 3.873 3.873 4.133 -0.260 RESID 71 (E): C 177.903 177.903 178.084 -0.181 RESID 71 (E): CA 60.325 60.325 59.494 0.831 RESID 71 (E): CB 30.065 30.065 29.822 0.243 RESID 71 (E): H 7.872 7.872 7.995 -0.123 RESID 72 (K): N 118.112 118.112 117.978 0.134 RESID 72 (K): HA 3.853 3.853 4.058 -0.205 RESID 72 (K): C 178.447 178.447 179.303 -0.856 RESID 72 (K): CA 59.199 59.199 58.270 0.929 RESID 72 (K): CB 32.705 32.705 31.824 0.881 RESID 72 (K): H 7.932 7.932 7.749 0.183 RESID 73 (Y): N 119.703 119.703 119.995 -0.292 RESID 73 (Y): HA 3.704 3.704 4.031 -0.327 RESID 73 (Y): C 176.953 176.953 176.640 0.313 RESID 73 (Y): CA 61.540 61.540 60.743 0.797 RESID 73 (Y): CB 38.266 38.266 38.078 0.188 RESID 73 (Y): H 7.800 7.800 7.195 0.605 RESID 74 (F): N 111.749 111.749 114.646 -2.897 RESID 74 (F): HA 3.886 3.886 4.400 -0.514 RESID 74 (F): C 176.300 176.300 176.964 -0.664 RESID 74 (F): CA 61.784 61.784 59.185 2.599 RESID 74 (F): CB 39.690 39.690 38.713 0.977 RESID 74 (F): H 7.139 7.139 7.067 0.072 RESID 75 (F): N 114.845 114.845 116.493 -1.648 RESID 75 (F): HA 5.009 5.009 4.831 0.178 RESID 75 (F): C 176.448 176.448 176.738 -0.290 RESID 75 (F): CA 56.575 56.575 56.521 0.054 RESID 75 (F): CB 40.353 40.353 37.280 3.073 RESID 75 (F): H 8.275 8.275 7.303 0.973 RESID 76 (G): N 109.977 109.977 109.604 0.373 RESID 76 (G): C 173.602 173.602 174.773 -1.171 RESID 76 (G): CA 45.375 45.375 44.571 0.804 RESID 76 (G): H 7.836 7.836 7.562 0.274 RESID 77 (E): N 120.068 120.068 120.134 -0.066 RESID 77 (E): HA 4.259 4.259 4.034 0.225 RESID 77 (E): C 176.925 176.925 176.803 0.122 RESID 77 (E): CA 56.647 56.647 58.363 -1.716 RESID 77 (E): CB 30.694 30.694 29.601 1.093 RESID 77 (E): H 8.445 8.445 8.576 -0.131 RESID 78 (G): N 110.135 110.135 107.121 3.014 RESID 78 (G): C 174.241 174.241 173.338 0.903 RESID 78 (G): CA 45.368 45.368 45.478 -0.110 RESID 78 (G): H 8.457 8.457 7.882 0.575 RESID 79 (A): N 123.773 123.773 122.929 0.844 RESID 79 (A): HA 4.208 4.208 4.112 0.096 RESID 79 (A): C 177.657 177.657 176.256 1.401 RESID 79 (A): CA 52.782 52.782 53.074 -0.292 RESID 79 (A): CB 19.145 19.145 18.113 1.032 RESID 79 (A): H 8.195 8.195 8.451 -0.256 RESID 80 (D): N 118.833 118.833 115.708 3.125 RESID 80 (D): HA 4.473 4.473 4.705 -0.232 RESID 80 (D): C 176.374 176.374 175.005 1.369 RESID 80 (D): CA 54.383 54.383 53.527 0.856 RESID 80 (D): CB 40.940 40.940 41.865 -0.925 RESID 80 (D): H 8.347 8.347 7.824 0.523 RESID 81 (Q): N 120.376 120.376 118.477 1.899 RESID 81 (Q): HA 4.225 4.225 4.667 -0.442 RESID 81 (Q): C 176.029 176.029 174.975 1.054 RESID 81 (Q): CA 55.969 55.969 54.567 1.402 RESID 81 (Q): CB 29.242 29.242 29.794 -0.551 RESID 81 (Q): H 8.188 8.188 8.432 -0.244 RESID 82 (A): N 124.734 124.734 123.669 1.065 RESID 82 (A): HA 4.271 4.271 4.646 -0.375 RESID 82 (A): C 178.011 178.011 176.677 1.334 RESID 82 (A): CA 52.680 52.680 51.877 0.804 RESID 82 (A): CB 19.023 19.023 18.451 0.572 RESID 82 (A): H 8.307 8.307 8.312 -0.005 RESID 83 (S): N 114.999 114.999 117.190 -2.191 RESID 83 (S): HA 4.368 4.368 4.638 -0.270 RESID 83 (S): C 175.141 175.141 173.480 1.661 RESID 83 (S): CA 58.843 58.843 58.971 -0.128 RESID 83 (S): CB 63.849 63.849 64.115 -0.266 RESID 83 (S): H 8.269 8.269 8.562 -0.293 RESID 84 (G): N 110.722 110.722 111.618 -0.896 RESID 84 (G): C 173.457 173.457 172.289 1.168 RESID 84 (G): CA 45.168 45.168 44.545 0.623 RESID 84 (G): H 8.324 8.324 8.463 -0.139 RESID 85 (Y): N 121.054 121.054 120.740 0.314 RESID 85 (Y): HA 4.395 4.395 4.495 -0.100 RESID 85 (Y): C 174.866 174.866 175.494 -0.628 RESID 85 (Y): CA 58.433 58.433 58.191 0.242 RESID 85 (Y): CB 38.856 38.856 39.098 -0.242 RESID 85 (Y): H 7.982 7.982 8.268 -0.286 RESID 86 (V): N 127.973 127.973 123.902 4.071 RESID 86 (V): CA 58.815 58.815 59.135 -0.320 RESID 86 (V): CB 33.360 33.360 33.384 -0.024 RESID 86 (V): H 7.734 7.734 7.574 0.160 RESID 88 (P): HA 4.320 4.320 4.282 0.038 RESID 88 (P): C 176.654 176.654 176.852 -0.198 RESID 88 (P): CA 62.735 62.735 63.710 -0.975 RESID 88 (P): CB 32.007 32.007 31.681 0.326 RESID 89 (A): N 124.497 124.497 121.548 2.949 RESID 89 (A): HA 4.213 4.213 4.072 0.141 RESID 89 (A): C 177.739 177.739 176.489 1.250 RESID 89 (A): CA 52.564 52.564 52.999 -0.436 RESID 89 (A): CB 19.103 19.103 17.819 1.284 RESID 89 (A): H 8.332 8.332 8.329 0.003 RESID 90 (Q): N 119.712 119.712 116.003 3.709 RESID 90 (Q): HA 4.301 4.301 4.679 -0.378 RESID 90 (Q): C 175.302 175.302 174.598 0.704 RESID 90 (Q): CA 55.717 55.717 55.202 0.515 RESID 90 (Q): CB 29.764 29.764 30.358 -0.594 RESID 90 (Q): H 8.338 8.338 7.916 0.422 N HA C CA CB H RESID 3 (R): 7.966 -0.219 0.808 0.098 -1.417 0.828 RESID 4 (M): 6.236 0.205 1.124 -1.508 -1.360 -0.009 RESID 5 (I): 0.710 0.031 0.650 -0.227 1.155 -0.012 RESID 6 (H): 2.918 -0.698 -1.866 2.301 0.341 0.189 RESID 7 (C): 5.722 0.043 2.495 1.726 3.672 -0.356 RESID 8 (A): 2.755 0.241 1.848 1.406 1.606 1.721 RESID 9 (K): 4.390 ----- ----- -1.712 0.679 2.115 RESID 10 (L): ----- -0.447 1.033 0.729 -0.408 ----- RESID 11 (G): 2.770 ----- -0.661 1.867 ----- 0.183 RESID 12 (K): -6.294 -0.218 -0.663 -0.190 0.895 -1.003 RESID 13 (E): 1.188 0.302 0.586 0.102 -0.040 -0.080 RESID 14 (A): -0.125 -0.301 -0.569 1.300 0.805 0.523 RESID 15 (E): 0.604 0.091 1.222 1.352 -1.077 -0.141 RESID 16 (G): 5.708 ----- -2.048 1.046 ----- 0.889 RESID 17 (L): -4.712 0.063 0.547 -1.033 1.282 1.439 RESID 18 (D): 1.459 0.146 1.546 0.928 1.505 0.617 RESID 19 (F): -2.104 ----- ----- 0.217 -2.228 -0.201 RESID 21 (P): ----- -0.192 -0.904 -0.633 -0.660 ----- RESID 22 (L): 5.571 ----- ----- -0.197 3.908 -0.325 RESID 24 (G): -3.537 ----- -0.493 1.286 ----- 0.663 RESID 25 (E): 3.627 -0.229 1.067 0.919 -0.669 0.057 RESID 26 (L): 0.060 -0.214 0.507 0.988 -0.040 0.897 RESID 27 (G): -4.080 ----- 0.236 1.007 ----- -1.545 RESID 28 (K): 2.964 -0.367 -0.338 0.865 0.259 -0.032 RESID 29 (R): 3.786 -0.259 ----- 2.780 0.930 0.506 RESID 30 (L): -0.064 -0.459 -1.292 0.549 -1.070 0.763 RESID 31 (Y): 0.502 -0.233 2.591 1.469 1.068 -0.230 RESID 32 (E): 1.267 0.129 1.784 2.747 2.280 0.590 RESID 33 (S): -5.108 0.561 -3.976 1.680 2.228 0.337 RESID 34 (V): -0.407 ----- ----- -4.252 2.523 0.211 RESID 35 (S): ----- 0.037 -0.344 -0.834 3.964 ----- RESID 36 (K): -1.607 -0.246 1.458 3.112 0.184 0.093 RESID 37 (Q): -0.469 -0.310 -0.494 1.010 -0.253 0.741 RESID 38 (A): -1.743 0.210 2.132 0.643 1.715 0.508 RESID 39 (W): 1.171 0.578 -0.728 0.105 1.198 1.062 RESID 40 (Q): 1.723 -0.185 1.673 0.393 -0.634 0.866 RESID 41 (D): -1.562 0.016 1.832 0.315 -0.559 0.353 RESID 42 (W): 2.858 -0.375 -1.297 -2.234 0.833 -0.716 RESID 43 (L): 1.705 -0.566 1.623 0.346 -0.556 0.927 RESID 44 (K): -1.582 -0.053 -0.075 0.327 0.337 -0.625 RESID 45 (Q): 2.848 -0.295 -0.268 -0.747 -0.432 -0.855 RESID 46 (Q): 0.322 -0.734 -1.224 -0.196 -0.025 0.773 RESID 47 (T): -0.918 -0.434 -0.550 1.128 0.004 0.132 RESID 48 (M): -2.230 0.125 -0.253 -0.926 -0.547 -0.648 RESID 49 (L): 1.663 -0.079 1.259 -0.004 2.010 -0.647 RESID 50 (I): 0.714 -0.092 -0.404 0.475 1.109 0.787 RESID 51 (N): -0.618 0.140 1.915 -0.881 -0.502 -0.452 RESID 52 (E): 0.164 -0.104 -0.660 0.230 -0.196 0.588 RESID 53 (N): -2.778 0.131 -2.439 -0.782 -0.039 -0.624 RESID 54 (R): 2.553 -0.061 0.849 -0.083 0.141 -0.003 RESID 55 (L): -2.732 -0.308 -1.137 1.479 -0.194 0.349 RESID 56 (N): 1.404 -0.158 0.001 -0.688 0.396 -0.057 RESID 57 (M): -0.183 0.258 -0.679 -3.588 -1.894 1.015 RESID 58 (A): -0.632 0.150 -0.243 -0.931 0.161 -0.137 RESID 59 (D): 5.159 ----- ----- -0.635 0.698 0.396 RESID 60 (P): ----- -0.189 1.501 1.052 0.114 ----- RESID 61 (R): -1.055 -0.022 1.628 0.690 0.840 0.065 RESID 62 (A): 4.013 -0.142 0.254 0.701 0.671 0.014 RESID 63 (R): -1.193 -0.300 0.588 2.628 0.214 -0.269 RESID 64 (Q): 0.288 -0.118 1.428 0.915 -0.780 0.355 RESID 65 (Y): 2.481 -0.095 3.139 0.884 -1.423 0.284 RESID 66 (L): -0.970 0.132 2.093 -0.058 -0.322 0.618 RESID 67 (M): 7.590 -0.177 0.167 1.962 0.607 0.803 RESID 68 (K): 3.603 -0.103 0.950 0.986 -0.561 0.004 RESID 69 (Q): -1.269 -0.318 0.800 0.210 -0.950 0.325 RESID 70 (T): 3.820 -1.527 -0.305 0.387 -0.534 0.385 RESID 71 (E): -0.767 -0.260 -0.181 0.831 0.243 -0.123 RESID 72 (K): 0.134 -0.205 -0.856 0.929 0.881 0.183 RESID 73 (Y): -0.292 -0.327 0.313 0.797 0.188 0.605 RESID 74 (F): -2.897 -0.514 -0.664 2.599 0.977 0.072 RESID 75 (F): -1.648 0.178 -0.290 0.054 3.073 0.973 RESID 76 (G): 0.373 ----- -1.171 0.804 ----- 0.274 RESID 77 (E): -0.066 0.225 0.122 -1.716 1.093 -0.131 RESID 78 (G): 3.014 ----- 0.903 -0.110 ----- 0.575 RESID 79 (A): 0.844 0.096 1.401 -0.292 1.032 -0.256 RESID 80 (D): 3.125 -0.232 1.369 0.856 -0.925 0.523 RESID 81 (Q): 1.899 -0.442 1.054 1.402 -0.551 -0.244 RESID 82 (A): 1.065 -0.375 1.334 0.804 0.572 -0.005 RESID 83 (S): -2.191 -0.270 1.661 -0.128 -0.266 -0.293 RESID 84 (G): -0.896 ----- 1.168 0.623 ----- -0.139 RESID 85 (Y): 0.314 -0.100 -0.628 0.242 -0.242 -0.286 RESID 86 (V): 4.071 ----- ----- -0.320 -0.024 0.160 RESID 88 (P): ----- 0.038 -0.198 -0.975 0.326 ----- RESID 89 (A): 2.949 0.141 1.250 -0.436 1.284 0.003 RESID 90 (Q): 3.709 -0.378 0.704 0.515 -0.594 0.422 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 81 Average Difference: -0.854 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 84 Average Difference: 0.129 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 79 Average Difference: -0.323 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 86 Average Difference: -0.343 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 79 Average Difference: -0.358 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 81 Average Difference: -0.208 +/- 0.597 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 124.736 0.845 RESID 2 (A): HA 4.204 4.204 4.277 -0.073 RESID 2 (A): C 176.764 176.764 177.862 -1.098 RESID 2 (A): CA 52.280 52.280 53.403 -1.123 RESID 2 (A): CB 19.494 19.494 19.411 0.083 RESID 2 (A): H 8.203 8.203 8.510 -0.307 RESID 3 (R): N 123.058 123.058 115.294 7.764 RESID 3 (R): HA 4.247 4.247 4.414 -0.167 RESID 3 (R): C 174.914 174.914 173.928 0.986 RESID 3 (R): CA 55.678 55.678 55.913 -0.234 RESID 3 (R): CB 31.276 31.276 32.572 -1.296 RESID 3 (R): H 8.649 8.649 7.704 0.945 RESID 4 (M): N 125.010 125.010 118.843 6.167 RESID 4 (M): HA 4.966 4.966 4.894 0.072 RESID 4 (M): C 176.144 176.144 174.690 1.454 RESID 4 (M): CA 53.311 53.311 54.902 -1.591 RESID 4 (M): CB 32.120 32.120 33.445 -1.325 RESID 4 (M): H 8.427 8.427 8.618 -0.191 RESID 5 (I): N 117.850 117.850 117.588 0.262 RESID 5 (I): HA 4.623 4.623 4.805 -0.182 RESID 5 (I): C 174.207 174.207 173.897 0.310 RESID 5 (I): CA 58.353 58.353 59.514 -1.161 RESID 5 (I): CB 42.910 42.910 42.160 0.750 RESID 5 (I): H 8.860 8.860 8.610 0.250 RESID 6 (H): N 120.378 120.378 118.593 1.785 RESID 6 (H): HA 4.301 4.301 5.132 -0.831 RESID 6 (H): C 173.087 173.087 175.116 -2.029 RESID 6 (H): CA 56.131 56.131 53.778 2.353 RESID 6 (H): CB 28.508 28.508 28.426 0.082 RESID 6 (H): H 8.506 8.506 8.230 0.276 RESID 7 (C): N 131.021 131.021 121.653 9.368 RESID 7 (C): HA 4.154 4.154 4.281 -0.127 RESID 7 (C): C 177.621 177.621 175.757 1.864 RESID 7 (C): CA 61.346 61.346 58.865 2.481 RESID 7 (C): CB 31.004 31.004 26.982 4.022 RESID 7 (C): H 7.873 7.873 7.904 -0.031 RESID 8 (A): N 133.325 133.325 128.619 4.706 RESID 8 (A): HA 4.229 4.229 3.617 0.612 RESID 8 (A): C 178.608 178.608 177.860 0.748 RESID 8 (A): CA 54.478 54.478 53.427 1.051 RESID 8 (A): CB 19.264 19.264 17.522 1.742 RESID 8 (A): H 9.543 9.543 7.598 1.945 RESID 9 (K): N 122.128 122.128 116.707 5.421 RESID 9 (K): CA 56.353 56.353 57.767 -1.415 RESID 9 (K): CB 33.619 33.619 32.280 1.339 RESID 9 (K): H 9.739 9.739 8.089 1.650 RESID 10 (L): HA 4.194 4.194 4.766 -0.572 RESID 10 (L): C 178.870 178.870 177.807 1.063 RESID 10 (L): CA 55.934 55.934 54.984 0.950 RESID 10 (L): CB 42.693 42.693 44.173 -1.480 RESID 11 (G): N 107.385 107.385 106.152 1.233 RESID 11 (G): C 173.268 173.268 173.441 -0.173 RESID 11 (G): CA 46.756 46.756 44.864 1.892 RESID 11 (G): H 8.258 8.258 8.251 0.007 RESID 12 (K): N 112.456 112.456 118.789 -6.333 RESID 12 (K): HA 4.547 4.547 4.611 -0.064 RESID 12 (K): C 173.822 173.822 174.427 -0.605 RESID 12 (K): CA 53.523 53.523 54.066 -0.543 RESID 12 (K): CB 35.156 35.156 35.691 -0.535 RESID 12 (K): H 6.772 6.772 7.637 -0.865 RESID 13 (E): N 121.058 121.058 119.602 1.456 RESID 13 (E): HA 4.874 4.874 4.607 0.267 RESID 13 (E): C 176.290 176.290 175.555 0.735 RESID 13 (E): CA 56.291 56.291 56.055 0.236 RESID 13 (E): CB 29.827 29.827 30.587 -0.760 RESID 13 (E): H 8.402 8.402 8.600 -0.198 RESID 14 (A): N 127.978 127.978 128.591 -0.613 RESID 14 (A): HA 4.514 4.514 4.655 -0.141 RESID 14 (A): C 175.156 175.156 175.507 -0.351 RESID 14 (A): CA 51.437 51.437 50.566 0.871 RESID 14 (A): CB 23.586 23.586 22.158 1.428 RESID 14 (A): H 9.330 9.330 8.811 0.519 RESID 15 (E): N 120.272 120.272 119.070 1.202 RESID 15 (E): HA 4.573 4.573 4.703 -0.130 RESID 15 (E): C 178.292 178.292 176.994 1.298 RESID 15 (E): CA 57.645 57.645 55.362 2.283 RESID 15 (E): CB 30.016 30.016 30.531 -0.515 RESID 15 (E): H 8.560 8.560 8.500 0.060 RESID 16 (G): N 113.246 113.246 109.656 3.590 RESID 16 (G): C 172.877 172.877 174.254 -1.377 RESID 16 (G): CA 44.636 44.636 43.985 0.651 RESID 16 (G): H 9.236 9.236 8.190 1.046 RESID 17 (L): N 120.058 120.058 119.564 0.494 RESID 17 (L): HA 3.960 3.960 4.368 -0.408 RESID 17 (L): C 177.457 177.457 176.353 1.104 RESID 17 (L): CA 55.375 55.375 54.746 0.629 RESID 17 (L): CB 43.355 43.355 42.729 0.626 RESID 17 (L): H 9.482 9.482 7.972 1.510 RESID 18 (D): N 118.600 118.600 117.279 1.321 RESID 18 (D): HA 4.531 4.531 4.473 0.058 RESID 18 (D): C 175.929 175.929 174.178 1.751 RESID 18 (D): CA 56.544 56.544 53.437 3.107 RESID 18 (D): CB 41.655 41.655 40.151 1.504 RESID 18 (D): H 8.848 8.848 8.395 0.453 RESID 19 (F): N 113.195 113.195 119.629 -6.434 RESID 19 (F): CA 55.070 55.070 54.973 0.097 RESID 19 (F): CB 38.588 38.588 42.014 -3.426 RESID 19 (F): H 7.108 7.108 7.289 -0.181 RESID 21 (P): HA 4.357 4.357 4.475 -0.118 RESID 21 (P): C 174.627 174.627 175.648 -1.021 RESID 21 (P): CA 63.914 63.914 64.170 -0.256 RESID 21 (P): CB 31.431 31.431 32.919 -1.488 RESID 22 (L): N 117.643 117.643 116.253 1.390 RESID 22 (L): CA 51.462 51.462 51.945 -0.483 RESID 22 (L): CB 46.011 46.011 44.748 1.263 RESID 22 (L): H 6.788 6.788 7.469 -0.681 RESID 24 (G): N 105.443 105.443 108.061 -2.618 RESID 24 (G): C 175.297 175.297 175.386 -0.089 RESID 24 (G): CA 45.381 45.381 43.684 1.697 RESID 24 (G): H 8.367 8.367 7.561 0.806 RESID 25 (E): N 122.031 122.031 118.934 3.097 RESID 25 (E): HA 3.887 3.887 4.149 -0.262 RESID 25 (E): C 179.015 179.015 177.032 1.983 RESID 25 (E): CA 59.283 59.283 58.404 0.879 RESID 25 (E): CB 29.176 29.176 29.706 -0.530 RESID 25 (E): H 8.737 8.737 8.857 -0.120 RESID 26 (L): N 120.531 120.531 118.880 1.651 RESID 26 (L): HA 4.104 4.104 4.306 -0.202 RESID 26 (L): C 178.836 178.836 178.127 0.709 RESID 26 (L): CA 57.981 57.981 56.517 1.464 RESID 26 (L): CB 40.939 40.939 41.740 -0.802 RESID 26 (L): H 8.852 8.852 7.719 1.133 RESID 27 (G): N 102.599 102.599 107.231 -4.632 RESID 27 (G): C 175.874 175.874 175.680 0.194 RESID 27 (G): CA 48.024 48.024 47.495 0.529 RESID 27 (G): H 6.894 6.894 7.811 -0.917 RESID 28 (K): N 122.738 122.738 119.522 3.216 RESID 28 (K): HA 3.914 3.914 4.415 -0.501 RESID 28 (K): C 177.965 177.965 178.224 -0.259 RESID 28 (K): CA 59.844 59.844 59.015 0.829 RESID 28 (K): CB 32.169 32.169 32.051 0.118 RESID 28 (K): H 7.449 7.449 7.700 -0.251 RESID 29 (R): N 119.988 119.988 116.542 3.446 RESID 29 (R): HA 3.998 3.998 4.221 -0.223 RESID 29 (R): CA 59.876 59.876 57.019 2.857 RESID 29 (R): CB 30.829 30.829 30.541 0.288 RESID 29 (R): H 8.194 8.194 7.584 0.610 RESID 30 (L): N 119.547 119.547 120.414 -0.867 RESID 30 (L): HA 3.849 3.849 4.146 -0.297 RESID 30 (L): C 177.351 177.351 178.869 -1.518 RESID 30 (L): CA 58.068 58.068 57.644 0.424 RESID 30 (L): CB 41.547 41.547 42.623 -1.076 RESID 30 (L): H 8.333 8.333 7.904 0.429 RESID 31 (Y): N 118.033 118.033 116.844 1.189 RESID 31 (Y): HA 3.895 3.895 4.185 -0.290 RESID 31 (Y): C 178.434 178.434 176.785 1.649 RESID 31 (Y): CA 61.391 61.391 60.095 1.296 RESID 31 (Y): CB 39.083 39.083 37.733 1.350 RESID 31 (Y): H 8.106 8.106 7.981 0.125 RESID 32 (E): N 117.126 117.126 115.472 1.654 RESID 32 (E): HA 3.926 3.926 3.860 0.066 RESID 32 (E): C 178.370 178.370 176.355 2.015 RESID 32 (E): CA 58.603 58.603 57.297 1.306 RESID 32 (E): CB 30.580 30.580 29.376 1.204 RESID 32 (E): H 8.260 8.260 8.003 0.257 RESID 33 (S): N 108.887 108.887 112.786 -3.899 RESID 33 (S): HA 4.910 4.910 4.281 0.629 RESID 33 (S): C 171.776 171.776 174.641 -2.865 RESID 33 (S): CA 60.399 60.399 59.191 1.208 RESID 33 (S): CB 67.057 67.057 64.999 2.058 RESID 33 (S): H 7.553 7.553 7.760 -0.207 RESID 34 (V): N 120.097 120.097 122.811 -2.714 RESID 34 (V): CA 61.287 61.287 61.928 -0.642 RESID 34 (V): CB 34.048 34.048 32.518 1.530 RESID 34 (V): H 8.396 8.396 8.051 0.345 RESID 35 (S): HA 4.107 4.107 5.028 -0.921 RESID 35 (S): C 174.321 174.321 174.673 -0.352 RESID 35 (S): CA 58.771 58.771 56.553 2.218 RESID 35 (S): CB 66.899 66.899 65.686 1.214 RESID 36 (K): N 119.115 119.115 122.277 -3.162 RESID 36 (K): HA 4.016 4.016 4.021 -0.005 RESID 36 (K): C 179.407 179.407 178.089 1.318 RESID 36 (K): CA 60.728 60.728 59.748 0.980 RESID 36 (K): CB 32.746 32.746 32.544 0.202 RESID 36 (K): H 8.562 8.562 8.707 -0.145 RESID 37 (Q): N 118.142 118.142 117.709 0.433 RESID 37 (Q): HA 3.970 3.970 4.317 -0.347 RESID 37 (Q): C 177.580 177.580 177.020 0.560 RESID 37 (Q): CA 59.134 59.134 58.228 0.905 RESID 37 (Q): CB 28.534 28.534 28.463 0.071 RESID 37 (Q): H 8.958 8.958 8.333 0.625 RESID 38 (A): N 121.173 121.173 122.459 -1.286 RESID 38 (A): HA 4.409 4.409 4.229 0.180 RESID 38 (A): C 181.081 181.081 179.134 1.947 RESID 38 (A): CA 55.065 55.065 53.986 1.079 RESID 38 (A): CB 19.574 19.574 18.257 1.317 RESID 38 (A): H 8.233 8.233 7.988 0.245 RESID 39 (W): N 121.046 121.046 120.834 0.212 RESID 39 (W): HA 4.898 4.898 4.369 0.529 RESID 39 (W): C 176.886 176.886 177.163 -0.277 RESID 39 (W): CA 60.403 60.403 61.187 -0.784 RESID 39 (W): CB 30.640 30.640 29.609 1.031 RESID 39 (W): H 8.891 8.891 8.979 -0.088 RESID 40 (Q): N 117.010 117.010 117.109 -0.099 RESID 40 (Q): HA 3.715 3.715 3.851 -0.136 RESID 40 (Q): C 179.512 179.512 178.389 1.123 RESID 40 (Q): CA 59.159 59.159 59.005 0.154 RESID 40 (Q): CB 27.821 27.821 27.431 0.390 RESID 40 (Q): H 8.541 8.541 7.882 0.659 RESID 41 (D): N 120.036 120.036 120.301 -0.265 RESID 41 (D): HA 4.396 4.396 4.426 -0.030 RESID 41 (D): C 179.637 179.637 178.065 1.572 RESID 41 (D): CA 57.571 57.571 56.933 0.638 RESID 41 (D): CB 40.205 40.205 40.759 -0.554 RESID 41 (D): H 8.119 8.119 7.683 0.436 RESID 42 (W): N 123.295 123.295 121.941 1.354 RESID 42 (W): HA 3.992 3.992 4.180 -0.188 RESID 42 (W): C 176.559 176.559 177.977 -1.418 RESID 42 (W): CA 58.825 58.825 59.614 -0.789 RESID 42 (W): CB 30.101 30.101 29.990 0.111 RESID 42 (W): H 8.015 8.015 8.316 -0.301 RESID 43 (L): N 118.444 118.444 116.412 2.032 RESID 43 (L): HA 3.073 3.073 3.336 -0.263 RESID 43 (L): C 180.127 180.127 178.020 2.107 RESID 43 (L): CA 57.710 57.710 56.978 0.732 RESID 43 (L): CB 40.675 40.675 40.766 -0.091 RESID 43 (L): H 8.027 8.027 7.763 0.264 RESID 44 (K): N 117.577 117.577 119.936 -2.359 RESID 44 (K): HA 3.871 3.871 3.827 0.044 RESID 44 (K): C 179.010 179.010 178.659 0.351 RESID 44 (K): CA 59.496 59.496 60.101 -0.605 RESID 44 (K): CB 32.301 32.301 32.332 -0.031 RESID 44 (K): H 7.065 7.065 7.371 -0.306 RESID 45 (Q): N 120.755 120.755 118.051 2.704 RESID 45 (Q): HA 3.834 3.834 3.928 -0.094 RESID 45 (Q): C 177.807 177.807 178.332 -0.525 RESID 45 (Q): CA 57.760 57.760 58.419 -0.659 RESID 45 (Q): CB 27.623 27.623 27.990 -0.367 RESID 45 (Q): H 7.033 7.033 7.777 -0.744 RESID 46 (Q): N 120.768 120.768 118.652 2.116 RESID 46 (Q): HA 3.065 3.065 3.765 -0.700 RESID 46 (Q): C 177.167 177.167 177.899 -0.732 RESID 46 (Q): CA 59.136 59.136 59.189 -0.053 RESID 46 (Q): CB 28.416 28.416 28.098 0.318 RESID 46 (Q): H 8.346 8.346 7.336 1.010 RESID 47 (T): N 114.925 114.925 116.055 -1.130 RESID 47 (T): HA 3.690 3.690 4.120 -0.430 RESID 47 (T): C 175.615 175.615 176.106 -0.491 RESID 47 (T): CA 66.804 66.804 66.459 0.345 RESID 47 (T): CB 68.895 68.895 68.624 0.271 RESID 47 (T): H 7.629 7.629 7.498 0.131 RESID 48 (M): N 120.050 120.050 120.877 -0.827 RESID 48 (M): HA 4.117 4.117 4.176 -0.059 RESID 48 (M): C 177.928 177.928 177.843 0.085 RESID 48 (M): CA 59.041 59.041 58.363 0.678 RESID 48 (M): CB 31.985 31.985 31.582 0.403 RESID 48 (M): H 7.077 7.077 7.700 -0.623 RESID 49 (L): N 120.156 120.156 120.697 -0.541 RESID 49 (L): HA 3.991 3.991 4.167 -0.176 RESID 49 (L): C 180.284 180.284 178.640 1.644 RESID 49 (L): CA 58.157 58.157 57.782 0.376 RESID 49 (L): CB 42.723 42.723 42.514 0.209 RESID 49 (L): H 7.982 7.982 7.485 0.497 RESID 50 (I): N 119.987 119.987 119.975 0.012 RESID 50 (I): HA 3.487 3.487 3.516 -0.029 RESID 50 (I): C 178.074 178.074 178.364 -0.290 RESID 50 (I): CA 65.734 65.734 65.772 -0.037 RESID 50 (I): CB 38.622 38.622 37.596 1.026 RESID 50 (I): H 8.275 8.275 7.865 0.410 RESID 51 (N): N 117.331 117.331 117.013 0.318 RESID 51 (N): HA 4.493 4.493 4.416 0.077 RESID 51 (N): C 178.621 178.621 176.723 1.898 RESID 51 (N): CA 55.787 55.787 56.503 -0.716 RESID 51 (N): CB 38.273 38.273 38.638 -0.365 RESID 51 (N): H 7.902 7.902 8.445 -0.543 RESID 52 (E): N 120.128 120.128 119.236 0.892 RESID 52 (E): HA 4.006 4.006 4.170 -0.164 RESID 52 (E): C 177.628 177.628 178.424 -0.796 RESID 52 (E): CA 59.034 59.034 58.321 0.713 RESID 52 (E): CB 29.714 29.714 29.683 0.031 RESID 52 (E): H 8.958 8.958 7.610 1.348 RESID 53 (N): N 112.872 112.872 115.069 -2.197 RESID 53 (N): HA 4.666 4.666 4.543 0.123 RESID 53 (N): C 173.022 173.022 175.112 -2.090 RESID 53 (N): CA 53.416 53.416 53.874 -0.458 RESID 53 (N): CB 38.938 38.938 38.877 0.061 RESID 53 (N): H 7.535 7.535 8.143 -0.608 RESID 54 (R): N 118.579 118.579 115.143 3.436 RESID 54 (R): HA 3.975 3.975 4.026 -0.051 RESID 54 (R): C 176.170 176.170 175.358 0.812 RESID 54 (R): CA 56.615 56.615 56.602 0.013 RESID 54 (R): CB 27.180 27.180 26.857 0.323 RESID 54 (R): H 7.696 7.696 7.594 0.102 RESID 55 (L): N 116.705 116.705 118.991 -2.286 RESID 55 (L): HA 4.097 4.097 4.331 -0.234 RESID 55 (L): C 176.242 176.242 177.144 -0.902 RESID 55 (L): CA 55.099 55.099 53.809 1.290 RESID 55 (L): CB 42.694 42.694 42.691 0.003 RESID 55 (L): H 7.927 7.927 7.634 0.293 RESID 56 (N): N 120.616 120.616 118.763 1.853 RESID 56 (N): HA 4.708 4.708 4.957 -0.249 RESID 56 (N): C 176.058 176.058 175.669 0.389 RESID 56 (N): CA 51.440 51.440 51.575 -0.135 RESID 56 (N): CB 38.554 38.554 38.083 0.471 RESID 56 (N): H 8.530 8.530 8.534 -0.004 RESID 57 (M): N 121.659 121.659 123.219 -1.560 RESID 57 (M): HA 4.341 4.341 4.068 0.273 RESID 57 (M): C 176.694 176.694 177.113 -0.419 RESID 57 (M): CA 55.717 55.717 58.914 -3.197 RESID 57 (M): CB 30.266 30.266 32.426 -2.160 RESID 57 (M): H 8.628 8.628 8.611 0.017 RESID 58 (A): N 120.515 120.515 120.640 -0.125 RESID 58 (A): HA 4.267 4.267 4.148 0.119 RESID 58 (A): C 177.625 177.625 177.919 -0.294 RESID 58 (A): CA 52.643 52.643 53.303 -0.660 RESID 58 (A): CB 18.667 18.667 18.980 -0.313 RESID 58 (A): H 7.988 7.988 7.910 0.078 RESID 59 (D): N 121.926 121.926 116.827 5.099 RESID 59 (D): CA 50.871 50.871 51.639 -0.768 RESID 59 (D): CB 42.450 42.450 41.816 0.634 RESID 59 (D): H 8.024 8.024 7.843 0.181 RESID 60 (P): HA 4.186 4.186 4.384 -0.198 RESID 60 (P): C 179.232 179.232 177.705 1.527 RESID 60 (P): CA 65.347 65.347 64.233 1.115 RESID 60 (P): CB 32.399 32.399 32.273 0.126 RESID 61 (R): N 117.390 117.390 118.426 -1.036 RESID 61 (R): HA 4.107 4.107 4.135 -0.028 RESID 61 (R): C 179.817 179.817 178.143 1.674 RESID 61 (R): CA 59.098 59.098 58.578 0.520 RESID 61 (R): CB 29.670 29.670 28.942 0.728 RESID 61 (R): H 8.597 8.597 8.505 0.092 RESID 62 (A): N 124.172 124.172 120.274 3.898 RESID 62 (A): HA 4.201 4.201 4.336 -0.135 RESID 62 (A): C 179.726 179.726 179.519 0.207 RESID 62 (A): CA 55.011 55.011 54.389 0.622 RESID 62 (A): CB 19.251 19.251 18.558 0.693 RESID 62 (A): H 7.597 7.597 7.610 -0.013 RESID 63 (R): N 116.483 116.483 117.450 -0.967 RESID 63 (R): HA 3.985 3.985 4.355 -0.370 RESID 63 (R): C 179.234 179.234 178.845 0.389 RESID 63 (R): CA 60.029 60.029 57.516 2.513 RESID 63 (R): CB 29.806 29.806 29.582 0.224 RESID 63 (R): H 7.640 7.640 8.057 -0.417 RESID 64 (Q): N 119.143 119.143 117.759 1.384 RESID 64 (Q): HA 4.095 4.095 4.294 -0.199 RESID 64 (Q): C 178.261 178.261 176.898 1.363 RESID 64 (Q): CA 59.183 59.183 57.825 1.358 RESID 64 (Q): CB 28.266 28.266 29.369 -1.103 RESID 64 (Q): H 8.114 8.114 7.836 0.278 RESID 65 (Y): N 121.413 121.413 119.093 2.320 RESID 65 (Y): HA 4.321 4.321 4.469 -0.148 RESID 65 (Y): C 180.478 180.478 176.929 3.549 RESID 65 (Y): CA 61.407 61.407 60.351 1.056 RESID 65 (Y): CB 37.831 37.831 39.414 -1.583 RESID 65 (Y): H 7.929 7.929 7.669 0.260 RESID 66 (L): N 119.499 119.499 121.246 -1.747 RESID 66 (L): HA 3.870 3.870 4.030 -0.160 RESID 66 (L): C 180.847 180.847 179.148 1.699 RESID 66 (L): CA 57.959 57.959 57.368 0.591 RESID 66 (L): CB 41.522 41.522 42.336 -0.813 RESID 66 (L): H 8.328 8.328 7.692 0.636 RESID 67 (M): N 122.316 122.316 115.465 6.851 RESID 67 (M): HA 4.100 4.100 4.202 -0.102 RESID 67 (M): C 178.402 178.402 177.315 1.087 RESID 67 (M): CA 59.693 59.693 58.545 1.148 RESID 67 (M): CB 32.202 32.202 32.023 0.179 RESID 67 (M): H 8.480 8.480 7.754 0.726 RESID 68 (K): N 120.460 120.460 118.234 2.226 RESID 68 (K): HA 4.160 4.160 4.099 0.061 RESID 68 (K): C 179.963 179.963 179.195 0.768 RESID 68 (K): CA 58.857 58.857 58.570 0.287 RESID 68 (K): CB 31.276 31.276 31.735 -0.459 RESID 68 (K): H 8.024 8.024 7.588 0.436 RESID 69 (Q): N 117.834 117.834 116.571 1.263 RESID 69 (Q): HA 3.858 3.858 4.277 -0.419 RESID 69 (Q): C 178.013 178.013 176.772 1.241 RESID 69 (Q): CA 58.097 58.097 57.499 0.598 RESID 69 (Q): CB 27.601 27.601 28.948 -1.347 RESID 69 (Q): H 8.281 8.281 8.007 0.274 RESID 70 (T): N 119.066 119.066 113.844 5.222 RESID 70 (T): HA 2.666 2.666 3.894 -1.228 RESID 70 (T): C 175.189 175.189 175.789 -0.600 RESID 70 (T): CA 66.732 66.732 65.100 1.632 RESID 70 (T): CB 68.451 68.451 68.698 -0.247 RESID 70 (T): H 8.245 8.245 7.512 0.733 RESID 71 (E): N 121.112 121.112 122.089 -0.977 RESID 71 (E): HA 3.873 3.873 4.232 -0.359 RESID 71 (E): C 177.903 177.903 178.587 -0.684 RESID 71 (E): CA 60.325 60.325 59.524 0.801 RESID 71 (E): CB 30.065 30.065 29.915 0.150 RESID 71 (E): H 7.872 7.872 8.407 -0.535 RESID 72 (K): N 118.112 118.112 118.454 -0.342 RESID 72 (K): HA 3.853 3.853 4.129 -0.276 RESID 72 (K): C 178.447 178.447 179.048 -0.601 RESID 72 (K): CA 59.199 59.199 58.457 0.742 RESID 72 (K): CB 32.705 32.705 31.399 1.306 RESID 72 (K): H 7.932 7.932 7.690 0.242 RESID 73 (Y): N 119.703 119.703 120.765 -1.062 RESID 73 (Y): HA 3.704 3.704 4.173 -0.469 RESID 73 (Y): C 176.953 176.953 176.902 0.051 RESID 73 (Y): CA 61.540 61.540 61.011 0.529 RESID 73 (Y): CB 38.266 38.266 38.165 0.101 RESID 73 (Y): H 7.800 7.800 7.780 0.020 RESID 74 (F): N 111.749 111.749 117.679 -5.930 RESID 74 (F): HA 3.886 3.886 4.238 -0.352 RESID 74 (F): C 176.300 176.300 176.891 -0.591 RESID 74 (F): CA 61.784 61.784 58.782 3.002 RESID 74 (F): CB 39.690 39.690 40.028 -0.338 RESID 74 (F): H 7.139 7.139 7.430 -0.291 RESID 75 (F): N 114.845 114.845 116.764 -1.919 RESID 75 (F): HA 5.009 5.009 3.986 1.023 RESID 75 (F): C 176.448 176.448 176.293 0.155 RESID 75 (F): CA 56.575 56.575 57.946 -1.371 RESID 75 (F): CB 40.353 40.353 38.926 1.427 RESID 75 (F): H 8.275 8.275 7.047 1.228 RESID 76 (G): N 109.977 109.977 106.049 3.928 RESID 76 (G): C 173.602 173.602 174.845 -1.243 RESID 76 (G): CA 45.375 45.375 44.742 0.633 RESID 76 (G): H 7.836 7.836 7.470 0.366 RESID 77 (E): N 120.068 120.068 120.769 -0.701 RESID 77 (E): HA 4.259 4.259 4.122 0.137 RESID 77 (E): C 176.925 176.925 177.004 -0.079 RESID 77 (E): CA 56.647 56.647 57.347 -0.700 RESID 77 (E): CB 30.694 30.694 29.803 0.891 RESID 77 (E): H 8.445 8.445 8.501 -0.056 RESID 78 (G): N 110.135 110.135 107.156 2.979 RESID 78 (G): C 174.241 174.241 172.974 1.267 RESID 78 (G): CA 45.368 45.368 45.055 0.313 RESID 78 (G): H 8.457 8.457 7.868 0.589 RESID 79 (A): N 123.773 123.773 124.428 -0.655 RESID 79 (A): HA 4.208 4.208 4.509 -0.301 RESID 79 (A): C 177.657 177.657 175.367 2.290 RESID 79 (A): CA 52.782 52.782 51.864 0.918 RESID 79 (A): CB 19.145 19.145 21.233 -2.088 RESID 79 (A): H 8.195 8.195 7.995 0.200 RESID 80 (D): N 118.833 118.833 121.550 -2.717 RESID 80 (D): HA 4.473 4.473 4.770 -0.297 RESID 80 (D): C 176.374 176.374 176.301 0.073 RESID 80 (D): CA 54.383 54.383 53.344 1.039 RESID 80 (D): CB 40.940 40.940 41.522 -0.582 RESID 80 (D): H 8.347 8.347 8.360 -0.013 RESID 81 (Q): N 120.376 120.376 115.819 4.557 RESID 81 (Q): HA 4.225 4.225 3.882 0.343 RESID 81 (Q): C 176.029 176.029 174.388 1.641 RESID 81 (Q): CA 55.969 55.969 56.567 -0.598 RESID 81 (Q): CB 29.242 29.242 26.741 2.501 RESID 81 (Q): H 8.188 8.188 8.540 -0.352 RESID 82 (A): N 124.734 124.734 120.752 3.982 RESID 82 (A): HA 4.271 4.271 4.394 -0.123 RESID 82 (A): C 178.011 178.011 175.910 2.101 RESID 82 (A): CA 52.680 52.680 51.950 0.730 RESID 82 (A): CB 19.023 19.023 19.552 -0.529 RESID 82 (A): H 8.307 8.307 8.194 0.113 RESID 83 (S): N 114.999 114.999 113.333 1.666 RESID 83 (S): HA 4.368 4.368 4.624 -0.256 RESID 83 (S): C 175.141 175.141 173.199 1.942 RESID 83 (S): CA 58.843 58.843 58.150 0.693 RESID 83 (S): CB 63.849 63.849 65.023 -1.174 RESID 83 (S): H 8.269 8.269 7.780 0.489 RESID 84 (G): N 110.722 110.722 109.039 1.683 RESID 84 (G): C 173.457 173.457 172.348 1.109 RESID 84 (G): CA 45.168 45.168 44.886 0.282 RESID 84 (G): H 8.324 8.324 7.931 0.393 RESID 85 (Y): N 121.054 121.054 119.778 1.276 RESID 85 (Y): HA 4.395 4.395 5.305 -0.910 RESID 85 (Y): C 174.866 174.866 175.883 -1.017 RESID 85 (Y): CA 58.433 58.433 57.147 1.286 RESID 85 (Y): CB 38.856 38.856 41.263 -2.406 RESID 85 (Y): H 7.982 7.982 8.610 -0.628 RESID 86 (V): N 127.973 127.973 123.026 4.947 RESID 86 (V): CA 58.815 58.815 60.268 -1.453 RESID 86 (V): CB 33.360 33.360 32.765 0.595 RESID 86 (V): H 7.734 7.734 8.523 -0.789 RESID 88 (P): HA 4.320 4.320 4.481 -0.161 RESID 88 (P): C 176.654 176.654 175.590 1.064 RESID 88 (P): CA 62.735 62.735 62.707 0.028 RESID 88 (P): CB 32.007 32.007 32.278 -0.271 RESID 89 (A): N 124.497 124.497 121.752 2.745 RESID 89 (A): HA 4.213 4.213 4.569 -0.356 RESID 89 (A): C 177.739 177.739 176.434 1.305 RESID 89 (A): CA 52.564 52.564 51.550 1.014 RESID 89 (A): CB 19.103 19.103 20.377 -1.274 RESID 89 (A): H 8.332 8.332 8.251 0.081 RESID 90 (Q): N 119.712 119.712 118.809 0.903 RESID 90 (Q): HA 4.301 4.301 4.584 -0.283 RESID 90 (Q): C 175.302 175.302 175.511 -0.209 RESID 90 (Q): CA 55.717 55.717 55.489 0.228 RESID 90 (Q): CB 29.764 29.764 29.631 0.133 RESID 90 (Q): H 8.338 8.338 8.377 -0.039 N HA C CA CB H RESID 3 (R): 7.764 -0.167 0.986 -0.234 -1.296 0.945 RESID 4 (M): 6.167 0.072 1.454 -1.591 -1.325 -0.191 RESID 5 (I): 0.262 -0.182 0.310 -1.161 0.750 0.250 RESID 6 (H): 1.785 -0.831 -2.029 2.353 0.082 0.276 RESID 7 (C): 9.368 -0.127 1.864 2.481 4.022 -0.031 RESID 8 (A): 4.706 0.612 0.748 1.051 1.742 1.945 RESID 9 (K): 5.421 ----- ----- -1.415 1.339 1.650 RESID 10 (L): ----- -0.572 1.063 0.950 -1.480 ----- RESID 11 (G): 1.233 ----- -0.173 1.892 ----- 0.007 RESID 12 (K): -6.333 -0.064 -0.605 -0.543 -0.535 -0.865 RESID 13 (E): 1.456 0.267 0.735 0.236 -0.760 -0.198 RESID 14 (A): -0.613 -0.141 -0.351 0.871 1.428 0.519 RESID 15 (E): 1.202 -0.130 1.298 2.283 -0.515 0.060 RESID 16 (G): 3.590 ----- -1.377 0.651 ----- 1.046 RESID 17 (L): 0.494 -0.408 1.104 0.629 0.626 1.510 RESID 18 (D): 1.321 0.058 1.751 3.107 1.504 0.453 RESID 19 (F): -6.434 ----- ----- 0.097 -3.426 -0.181 RESID 21 (P): ----- -0.118 -1.021 -0.256 -1.488 ----- RESID 22 (L): 1.390 ----- ----- -0.483 1.263 -0.681 RESID 24 (G): -2.618 ----- -0.089 1.697 ----- 0.806 RESID 25 (E): 3.097 -0.262 1.983 0.879 -0.530 -0.120 RESID 26 (L): 1.651 -0.202 0.709 1.464 -0.802 1.133 RESID 27 (G): -4.632 ----- 0.194 0.529 ----- -0.917 RESID 28 (K): 3.216 -0.501 -0.259 0.829 0.118 -0.251 RESID 29 (R): 3.446 -0.223 ----- 2.857 0.288 0.610 RESID 30 (L): -0.867 -0.297 -1.518 0.424 -1.076 0.429 RESID 31 (Y): 1.189 -0.290 1.649 1.296 1.350 0.125 RESID 32 (E): 1.654 0.066 2.015 1.306 1.204 0.257 RESID 33 (S): -3.899 0.629 -2.865 1.208 2.058 -0.207 RESID 34 (V): -2.714 ----- ----- -0.642 1.530 0.345 RESID 35 (S): ----- -0.921 -0.352 2.218 1.214 ----- RESID 36 (K): -3.162 -0.005 1.318 0.980 0.202 -0.145 RESID 37 (Q): 0.433 -0.347 0.560 0.905 0.071 0.625 RESID 38 (A): -1.286 0.180 1.947 1.079 1.317 0.245 RESID 39 (W): 0.212 0.529 -0.277 -0.784 1.031 -0.088 RESID 40 (Q): -0.099 -0.136 1.123 0.154 0.390 0.659 RESID 41 (D): -0.265 -0.030 1.572 0.638 -0.554 0.436 RESID 42 (W): 1.354 -0.188 -1.418 -0.789 0.111 -0.301 RESID 43 (L): 2.032 -0.263 2.107 0.732 -0.091 0.264 RESID 44 (K): -2.359 0.044 0.351 -0.605 -0.031 -0.306 RESID 45 (Q): 2.704 -0.094 -0.525 -0.659 -0.367 -0.744 RESID 46 (Q): 2.116 -0.700 -0.732 -0.053 0.318 1.010 RESID 47 (T): -1.130 -0.430 -0.491 0.345 0.271 0.131 RESID 48 (M): -0.827 -0.059 0.085 0.678 0.403 -0.623 RESID 49 (L): -0.541 -0.176 1.644 0.376 0.209 0.497 RESID 50 (I): 0.012 -0.029 -0.290 -0.037 1.026 0.410 RESID 51 (N): 0.318 0.077 1.898 -0.716 -0.365 -0.543 RESID 52 (E): 0.892 -0.164 -0.796 0.713 0.031 1.348 RESID 53 (N): -2.197 0.123 -2.090 -0.458 0.061 -0.608 RESID 54 (R): 3.436 -0.051 0.812 0.013 0.323 0.102 RESID 55 (L): -2.286 -0.234 -0.902 1.290 0.003 0.293 RESID 56 (N): 1.853 -0.249 0.389 -0.135 0.471 -0.004 RESID 57 (M): -1.560 0.273 -0.419 -3.197 -2.160 0.017 RESID 58 (A): -0.125 0.119 -0.294 -0.660 -0.313 0.078 RESID 59 (D): 5.099 ----- ----- -0.768 0.634 0.181 RESID 60 (P): ----- -0.198 1.527 1.115 0.126 ----- RESID 61 (R): -1.036 -0.028 1.674 0.520 0.728 0.092 RESID 62 (A): 3.898 -0.135 0.207 0.622 0.693 -0.013 RESID 63 (R): -0.967 -0.370 0.389 2.513 0.224 -0.417 RESID 64 (Q): 1.384 -0.199 1.363 1.358 -1.103 0.278 RESID 65 (Y): 2.320 -0.148 3.549 1.056 -1.583 0.260 RESID 66 (L): -1.747 -0.160 1.699 0.591 -0.813 0.636 RESID 67 (M): 6.851 -0.102 1.087 1.148 0.179 0.726 RESID 68 (K): 2.226 0.061 0.768 0.287 -0.459 0.436 RESID 69 (Q): 1.263 -0.419 1.241 0.598 -1.347 0.274 RESID 70 (T): 5.222 -1.228 -0.600 1.632 -0.247 0.733 RESID 71 (E): -0.977 -0.359 -0.684 0.801 0.150 -0.535 RESID 72 (K): -0.342 -0.276 -0.601 0.742 1.306 0.242 RESID 73 (Y): -1.062 -0.469 0.051 0.529 0.101 0.020 RESID 74 (F): -5.930 -0.352 -0.591 3.002 -0.338 -0.291 RESID 75 (F): -1.919 1.023 0.155 -1.371 1.427 1.228 RESID 76 (G): 3.928 ----- -1.243 0.633 ----- 0.366 RESID 77 (E): -0.701 0.137 -0.079 -0.700 0.891 -0.056 RESID 78 (G): 2.979 ----- 1.267 0.313 ----- 0.589 RESID 79 (A): -0.655 -0.301 2.290 0.918 -2.088 0.200 RESID 80 (D): -2.717 -0.297 0.073 1.039 -0.582 -0.013 RESID 81 (Q): 4.557 0.343 1.641 -0.598 2.501 -0.352 RESID 82 (A): 3.982 -0.123 2.101 0.730 -0.529 0.113 RESID 83 (S): 1.666 -0.256 1.942 0.693 -1.174 0.489 RESID 84 (G): 1.683 ----- 1.109 0.282 ----- 0.393 RESID 85 (Y): 1.276 -0.910 -1.017 1.286 -2.406 -0.628 RESID 86 (V): 4.947 ----- ----- -1.453 0.595 -0.789 RESID 88 (P): ----- -0.161 1.064 0.028 -0.271 ----- RESID 89 (A): 2.745 -0.356 1.305 1.014 -1.274 0.081 RESID 90 (Q): 0.903 -0.283 -0.209 0.228 0.133 -0.039 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 81 Average Difference: -0.883 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 84 Average Difference: 0.153 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 79 Average Difference: -0.420 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 86 Average Difference: -0.494 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 79 Average Difference: -0.066 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 81 Average Difference: -0.190 +/- 0.570 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 127.403 -1.822 RESID 2 (A): HA 4.204 4.204 4.520 -0.316 RESID 2 (A): C 176.764 176.764 177.178 -0.414 RESID 2 (A): CA 52.280 52.280 52.901 -0.621 RESID 2 (A): CB 19.494 19.494 19.494 -0.000 RESID 2 (A): H 8.203 8.203 8.763 -0.560 RESID 3 (R): N 123.058 123.058 116.943 6.115 RESID 3 (R): HA 4.247 4.247 4.420 -0.173 RESID 3 (R): C 174.914 174.914 174.237 0.677 RESID 3 (R): CA 55.678 55.678 55.370 0.308 RESID 3 (R): CB 31.276 31.276 33.404 -2.127 RESID 3 (R): H 8.649 8.649 7.876 0.773 RESID 4 (M): N 125.010 125.010 119.003 6.007 RESID 4 (M): HA 4.966 4.966 4.746 0.220 RESID 4 (M): C 176.144 176.144 174.732 1.412 RESID 4 (M): CA 53.311 53.311 54.878 -1.567 RESID 4 (M): CB 32.120 32.120 32.947 -0.827 RESID 4 (M): H 8.427 8.427 8.445 -0.018 RESID 5 (I): N 117.850 117.850 117.851 -0.001 RESID 5 (I): HA 4.623 4.623 4.595 0.028 RESID 5 (I): C 174.207 174.207 173.615 0.592 RESID 5 (I): CA 58.353 58.353 59.241 -0.888 RESID 5 (I): CB 42.910 42.910 41.863 1.047 RESID 5 (I): H 8.860 8.860 8.427 0.433 RESID 6 (H): N 120.378 120.378 118.900 1.478 RESID 6 (H): HA 4.301 4.301 5.053 -0.752 RESID 6 (H): C 173.087 173.087 175.145 -2.058 RESID 6 (H): CA 56.131 56.131 53.869 2.262 RESID 6 (H): CB 28.508 28.508 28.384 0.124 RESID 6 (H): H 8.506 8.506 8.069 0.437 RESID 7 (C): N 131.021 131.021 121.894 9.127 RESID 7 (C): HA 4.154 4.154 3.941 0.213 RESID 7 (C): C 177.621 177.621 175.773 1.848 RESID 7 (C): CA 61.346 61.346 58.961 2.385 RESID 7 (C): CB 31.004 31.004 26.750 4.254 RESID 7 (C): H 7.873 7.873 8.541 -0.668 RESID 8 (A): N 133.325 133.325 127.888 5.437 RESID 8 (A): HA 4.229 4.229 3.820 0.409 RESID 8 (A): C 178.608 178.608 177.440 1.168 RESID 8 (A): CA 54.478 54.478 53.357 1.121 RESID 8 (A): CB 19.264 19.264 17.355 1.909 RESID 8 (A): H 9.543 9.543 7.566 1.977 RESID 9 (K): N 122.128 122.128 116.523 5.605 RESID 9 (K): CA 56.353 56.353 57.535 -1.181 RESID 9 (K): CB 33.619 33.619 32.275 1.344 RESID 9 (K): H 9.739 9.739 7.961 1.778 RESID 10 (L): HA 4.194 4.194 4.727 -0.533 RESID 10 (L): C 178.870 178.870 177.686 1.184 RESID 10 (L): CA 55.934 55.934 55.123 0.811 RESID 10 (L): CB 42.693 42.693 44.102 -1.409 RESID 11 (G): N 107.385 107.385 106.097 1.288 RESID 11 (G): C 173.268 173.268 173.408 -0.140 RESID 11 (G): CA 46.756 46.756 44.915 1.841 RESID 11 (G): H 8.258 8.258 8.287 -0.029 RESID 12 (K): N 112.456 112.456 118.810 -6.354 RESID 12 (K): HA 4.547 4.547 4.589 -0.042 RESID 12 (K): C 173.822 173.822 174.386 -0.564 RESID 12 (K): CA 53.523 53.523 54.167 -0.644 RESID 12 (K): CB 35.156 35.156 35.518 -0.362 RESID 12 (K): H 6.772 6.772 7.584 -0.812 RESID 13 (E): N 121.058 121.058 119.671 1.387 RESID 13 (E): HA 4.874 4.874 4.604 0.270 RESID 13 (E): C 176.290 176.290 175.527 0.763 RESID 13 (E): CA 56.291 56.291 56.046 0.245 RESID 13 (E): CB 29.827 29.827 30.593 -0.766 RESID 13 (E): H 8.402 8.402 8.586 -0.184 RESID 14 (A): N 127.978 127.978 128.118 -0.140 RESID 14 (A): HA 4.514 4.514 4.655 -0.141 RESID 14 (A): C 175.156 175.156 175.107 0.049 RESID 14 (A): CA 51.437 51.437 50.534 0.903 RESID 14 (A): CB 23.586 23.586 22.265 1.321 RESID 14 (A): H 9.330 9.330 8.669 0.661 RESID 15 (E): N 120.272 120.272 118.634 1.638 RESID 15 (E): HA 4.573 4.573 4.492 0.081 RESID 15 (E): C 178.292 178.292 176.346 1.946 RESID 15 (E): CA 57.645 57.645 56.123 1.522 RESID 15 (E): CB 30.016 30.016 30.640 -0.624 RESID 15 (E): H 8.560 8.560 8.532 0.028 RESID 16 (G): N 113.246 113.246 109.126 4.120 RESID 16 (G): C 172.877 172.877 173.282 -0.405 RESID 16 (G): CA 44.636 44.636 43.299 1.337 RESID 16 (G): H 9.236 9.236 8.201 1.035 RESID 17 (L): N 120.058 120.058 120.006 0.052 RESID 17 (L): HA 3.960 3.960 4.072 -0.112 RESID 17 (L): C 177.457 177.457 176.573 0.884 RESID 17 (L): CA 55.375 55.375 56.142 -0.767 RESID 17 (L): CB 43.355 43.355 42.674 0.681 RESID 17 (L): H 9.482 9.482 8.040 1.442 RESID 18 (D): N 118.600 118.600 117.183 1.417 RESID 18 (D): HA 4.531 4.531 4.549 -0.018 RESID 18 (D): C 175.929 175.929 174.343 1.586 RESID 18 (D): CA 56.544 56.544 53.566 2.978 RESID 18 (D): CB 41.655 41.655 40.932 0.723 RESID 18 (D): H 8.848 8.848 8.217 0.631 RESID 19 (F): N 113.195 113.195 118.669 -5.474 RESID 19 (F): CA 55.070 55.070 55.021 0.049 RESID 19 (F): CB 38.588 38.588 42.178 -3.590 RESID 19 (F): H 7.108 7.108 7.284 -0.176 RESID 21 (P): HA 4.357 4.357 4.433 -0.076 RESID 21 (P): C 174.627 174.627 176.081 -1.454 RESID 21 (P): CA 63.914 63.914 64.118 -0.204 RESID 21 (P): CB 31.431 31.431 32.735 -1.304 RESID 22 (L): N 117.643 117.643 118.476 -0.833 RESID 22 (L): CA 51.462 51.462 51.545 -0.083 RESID 22 (L): CB 46.011 46.011 44.879 1.132 RESID 22 (L): H 6.788 6.788 7.538 -0.750 RESID 24 (G): N 105.443 105.443 113.775 -8.332 RESID 24 (G): C 175.297 175.297 174.222 1.075 RESID 24 (G): CA 45.381 45.381 44.808 0.573 RESID 24 (G): H 8.367 8.367 7.604 0.763 RESID 25 (E): N 122.031 122.031 118.690 3.341 RESID 25 (E): HA 3.887 3.887 4.142 -0.255 RESID 25 (E): C 179.015 179.015 178.082 0.933 RESID 25 (E): CA 59.283 59.283 58.372 0.911 RESID 25 (E): CB 29.176 29.176 29.678 -0.502 RESID 25 (E): H 8.737 8.737 8.754 -0.017 RESID 26 (L): N 120.531 120.531 120.686 -0.155 RESID 26 (L): HA 4.104 4.104 4.162 -0.058 RESID 26 (L): C 178.836 178.836 178.328 0.508 RESID 26 (L): CA 57.981 57.981 57.087 0.894 RESID 26 (L): CB 40.939 40.939 41.628 -0.689 RESID 26 (L): H 8.852 8.852 7.867 0.985 RESID 27 (G): N 102.599 102.599 105.840 -3.241 RESID 27 (G): C 175.874 175.874 175.844 0.030 RESID 27 (G): CA 48.024 48.024 47.310 0.714 RESID 27 (G): H 6.894 6.894 7.835 -0.941 RESID 28 (K): N 122.738 122.738 120.594 2.144 RESID 28 (K): HA 3.914 3.914 4.457 -0.543 RESID 28 (K): C 177.965 177.965 178.373 -0.408 RESID 28 (K): CA 59.844 59.844 59.427 0.417 RESID 28 (K): CB 32.169 32.169 32.227 -0.059 RESID 28 (K): H 7.449 7.449 7.566 -0.117 RESID 29 (R): N 119.988 119.988 115.766 4.222 RESID 29 (R): HA 3.998 3.998 4.318 -0.320 RESID 29 (R): CA 59.876 59.876 57.141 2.735 RESID 29 (R): CB 30.829 30.829 30.344 0.485 RESID 29 (R): H 8.194 8.194 7.511 0.683 RESID 30 (L): N 119.547 119.547 119.923 -0.376 RESID 30 (L): HA 3.849 3.849 4.654 -0.805 RESID 30 (L): C 177.351 177.351 178.808 -1.457 RESID 30 (L): CA 58.068 58.068 57.404 0.664 RESID 30 (L): CB 41.547 41.547 43.217 -1.670 RESID 30 (L): H 8.333 8.333 7.856 0.477 RESID 31 (Y): N 118.033 118.033 117.520 0.513 RESID 31 (Y): HA 3.895 3.895 4.112 -0.217 RESID 31 (Y): C 178.434 178.434 176.206 2.228 RESID 31 (Y): CA 61.391 61.391 60.121 1.270 RESID 31 (Y): CB 39.083 39.083 37.889 1.194 RESID 31 (Y): H 8.106 8.106 8.453 -0.347 RESID 32 (E): N 117.126 117.126 115.591 1.535 RESID 32 (E): HA 3.926 3.926 3.837 0.089 RESID 32 (E): C 178.370 178.370 176.027 2.343 RESID 32 (E): CA 58.603 58.603 56.042 2.561 RESID 32 (E): CB 30.580 30.580 28.985 1.595 RESID 32 (E): H 8.260 8.260 7.812 0.448 RESID 33 (S): N 108.887 108.887 113.624 -4.737 RESID 33 (S): HA 4.910 4.910 4.388 0.522 RESID 33 (S): C 171.776 171.776 174.039 -2.263 RESID 33 (S): CA 60.399 60.399 59.354 1.045 RESID 33 (S): CB 67.057 67.057 65.640 1.417 RESID 33 (S): H 7.553 7.553 7.637 -0.084 RESID 34 (V): N 120.097 120.097 120.934 -0.837 RESID 34 (V): CA 61.287 61.287 61.139 0.148 RESID 34 (V): CB 34.048 34.048 32.789 1.258 RESID 34 (V): H 8.396 8.396 8.002 0.395 RESID 35 (S): HA 4.107 4.107 4.897 -0.790 RESID 35 (S): C 174.321 174.321 174.565 -0.244 RESID 35 (S): CA 58.771 58.771 56.838 1.933 RESID 35 (S): CB 66.899 66.899 66.043 0.855 RESID 36 (K): N 119.115 119.115 121.812 -2.697 RESID 36 (K): HA 4.016 4.016 4.059 -0.043 RESID 36 (K): C 179.407 179.407 177.803 1.604 RESID 36 (K): CA 60.728 60.728 59.167 1.561 RESID 36 (K): CB 32.746 32.746 32.490 0.256 RESID 36 (K): H 8.562 8.562 8.659 -0.097 RESID 37 (Q): N 118.142 118.142 117.898 0.244 RESID 37 (Q): HA 3.970 3.970 4.307 -0.337 RESID 37 (Q): C 177.580 177.580 176.928 0.652 RESID 37 (Q): CA 59.134 59.134 57.974 1.161 RESID 37 (Q): CB 28.534 28.534 28.518 0.016 RESID 37 (Q): H 8.958 8.958 8.317 0.641 RESID 38 (A): N 121.173 121.173 121.379 -0.206 RESID 38 (A): HA 4.409 4.409 4.281 0.128 RESID 38 (A): C 181.081 181.081 178.778 2.303 RESID 38 (A): CA 55.065 55.065 52.769 2.296 RESID 38 (A): CB 19.574 19.574 18.151 1.423 RESID 38 (A): H 8.233 8.233 7.976 0.257 RESID 39 (W): N 121.046 121.046 120.814 0.232 RESID 39 (W): HA 4.898 4.898 4.187 0.711 RESID 39 (W): C 176.886 176.886 177.095 -0.209 RESID 39 (W): CA 60.403 60.403 60.596 -0.193 RESID 39 (W): CB 30.640 30.640 29.681 0.959 RESID 39 (W): H 8.891 8.891 8.430 0.461 RESID 40 (Q): N 117.010 117.010 116.125 0.885 RESID 40 (Q): HA 3.715 3.715 3.789 -0.074 RESID 40 (Q): C 179.512 179.512 178.193 1.319 RESID 40 (Q): CA 59.159 59.159 58.872 0.287 RESID 40 (Q): CB 27.821 27.821 28.057 -0.236 RESID 40 (Q): H 8.541 8.541 7.879 0.662 RESID 41 (D): N 120.036 120.036 120.131 -0.095 RESID 41 (D): HA 4.396 4.396 4.462 -0.066 RESID 41 (D): C 179.637 179.637 178.499 1.138 RESID 41 (D): CA 57.571 57.571 56.995 0.576 RESID 41 (D): CB 40.205 40.205 40.910 -0.705 RESID 41 (D): H 8.119 8.119 8.198 -0.079 RESID 42 (W): N 123.295 123.295 120.062 3.233 RESID 42 (W): HA 3.992 3.992 4.415 -0.423 RESID 42 (W): C 176.559 176.559 178.233 -1.674 RESID 42 (W): CA 58.825 58.825 59.257 -0.431 RESID 42 (W): CB 30.101 30.101 30.675 -0.574 RESID 42 (W): H 8.015 8.015 8.220 -0.205 RESID 43 (L): N 118.444 118.444 116.503 1.941 RESID 43 (L): HA 3.073 3.073 4.001 -0.928 RESID 43 (L): C 180.127 180.127 178.130 1.997 RESID 43 (L): CA 57.710 57.710 57.055 0.655 RESID 43 (L): CB 40.675 40.675 41.085 -0.410 RESID 43 (L): H 8.027 8.027 7.621 0.406 RESID 44 (K): N 117.577 117.577 119.410 -1.833 RESID 44 (K): HA 3.871 3.871 3.833 0.038 RESID 44 (K): C 179.010 179.010 178.876 0.134 RESID 44 (K): CA 59.496 59.496 59.315 0.181 RESID 44 (K): CB 32.301 32.301 32.104 0.197 RESID 44 (K): H 7.065 7.065 7.776 -0.711 RESID 45 (Q): N 120.755 120.755 118.172 2.583 RESID 45 (Q): HA 3.834 3.834 3.942 -0.108 RESID 45 (Q): C 177.807 177.807 178.093 -0.286 RESID 45 (Q): CA 57.760 57.760 58.557 -0.797 RESID 45 (Q): CB 27.623 27.623 27.072 0.551 RESID 45 (Q): H 7.033 7.033 8.011 -0.978 RESID 46 (Q): N 120.768 120.768 118.855 1.913 RESID 46 (Q): HA 3.065 3.065 3.894 -0.829 RESID 46 (Q): C 177.167 177.167 178.223 -1.056 RESID 46 (Q): CA 59.136 59.136 59.186 -0.050 RESID 46 (Q): CB 28.416 28.416 28.518 -0.102 RESID 46 (Q): H 8.346 8.346 7.712 0.634 RESID 47 (T): N 114.925 114.925 115.165 -0.240 RESID 47 (T): HA 3.690 3.690 4.203 -0.513 RESID 47 (T): C 175.615 175.615 175.850 -0.235 RESID 47 (T): CA 66.804 66.804 65.390 1.414 RESID 47 (T): CB 68.895 68.895 68.628 0.267 RESID 47 (T): H 7.629 7.629 7.517 0.112 RESID 48 (M): N 120.050 120.050 121.392 -1.342 RESID 48 (M): HA 4.117 4.117 4.141 -0.024 RESID 48 (M): C 177.928 177.928 178.440 -0.512 RESID 48 (M): CA 59.041 59.041 58.449 0.592 RESID 48 (M): CB 31.985 31.985 31.871 0.114 RESID 48 (M): H 7.077 7.077 7.694 -0.617 RESID 49 (L): N 120.156 120.156 119.029 1.127 RESID 49 (L): HA 3.991 3.991 4.137 -0.146 RESID 49 (L): C 180.284 180.284 179.418 0.866 RESID 49 (L): CA 58.157 58.157 57.826 0.331 RESID 49 (L): CB 42.723 42.723 40.862 1.861 RESID 49 (L): H 7.982 7.982 8.390 -0.408 RESID 50 (I): N 119.987 119.987 119.708 0.279 RESID 50 (I): HA 3.487 3.487 3.583 -0.096 RESID 50 (I): C 178.074 178.074 177.621 0.453 RESID 50 (I): CA 65.734 65.734 65.410 0.324 RESID 50 (I): CB 38.622 38.622 37.652 0.970 RESID 50 (I): H 8.275 8.275 7.416 0.859 RESID 51 (N): N 117.331 117.331 116.648 0.683 RESID 51 (N): HA 4.493 4.493 4.590 -0.097 RESID 51 (N): C 178.621 178.621 176.774 1.847 RESID 51 (N): CA 55.787 55.787 55.448 0.339 RESID 51 (N): CB 38.273 38.273 39.124 -0.851 RESID 51 (N): H 7.902 7.902 8.092 -0.190 RESID 52 (E): N 120.128 120.128 119.534 0.594 RESID 52 (E): HA 4.006 4.006 4.208 -0.202 RESID 52 (E): C 177.628 177.628 176.925 0.703 RESID 52 (E): CA 59.034 59.034 57.835 1.199 RESID 52 (E): CB 29.714 29.714 29.698 0.016 RESID 52 (E): H 8.958 8.958 8.096 0.862 RESID 53 (N): N 112.872 112.872 115.236 -2.364 RESID 53 (N): HA 4.666 4.666 4.805 -0.139 RESID 53 (N): C 173.022 173.022 174.903 -1.881 RESID 53 (N): CA 53.416 53.416 53.243 0.173 RESID 53 (N): CB 38.938 38.938 39.813 -0.875 RESID 53 (N): H 7.535 7.535 8.191 -0.656 RESID 54 (R): N 118.579 118.579 116.981 1.598 RESID 54 (R): HA 3.975 3.975 4.036 -0.061 RESID 54 (R): C 176.170 176.170 175.819 0.351 RESID 54 (R): CA 56.615 56.615 56.528 0.087 RESID 54 (R): CB 27.180 27.180 27.067 0.113 RESID 54 (R): H 7.696 7.696 7.951 -0.255 RESID 55 (L): N 116.705 116.705 117.195 -0.490 RESID 55 (L): HA 4.097 4.097 4.148 -0.051 RESID 55 (L): C 176.242 176.242 177.388 -1.146 RESID 55 (L): CA 55.099 55.099 54.606 0.493 RESID 55 (L): CB 42.694 42.694 42.505 0.189 RESID 55 (L): H 7.927 7.927 7.454 0.473 RESID 56 (N): N 120.616 120.616 117.978 2.638 RESID 56 (N): HA 4.708 4.708 4.912 -0.204 RESID 56 (N): C 176.058 176.058 175.935 0.123 RESID 56 (N): CA 51.440 51.440 52.161 -0.721 RESID 56 (N): CB 38.554 38.554 38.865 -0.311 RESID 56 (N): H 8.530 8.530 8.516 0.014 RESID 57 (M): N 121.659 121.659 121.210 0.449 RESID 57 (M): HA 4.341 4.341 4.087 0.254 RESID 57 (M): C 176.694 176.694 176.994 -0.300 RESID 57 (M): CA 55.717 55.717 58.429 -2.712 RESID 57 (M): CB 30.266 30.266 32.679 -2.413 RESID 57 (M): H 8.628 8.628 8.542 0.086 RESID 58 (A): N 120.515 120.515 119.577 0.938 RESID 58 (A): HA 4.267 4.267 4.156 0.111 RESID 58 (A): C 177.625 177.625 177.538 0.087 RESID 58 (A): CA 52.643 52.643 53.469 -0.826 RESID 58 (A): CB 18.667 18.667 18.738 -0.071 RESID 58 (A): H 7.988 7.988 7.959 0.029 RESID 59 (D): N 121.926 121.926 113.999 7.927 RESID 59 (D): CA 50.871 50.871 51.052 -0.181 RESID 59 (D): CB 42.450 42.450 41.240 1.210 RESID 59 (D): H 8.024 8.024 7.775 0.249 RESID 60 (P): HA 4.186 4.186 4.358 -0.172 RESID 60 (P): C 179.232 179.232 177.716 1.516 RESID 60 (P): CA 65.347 65.347 64.169 1.178 RESID 60 (P): CB 32.399 32.399 32.221 0.178 RESID 61 (R): N 117.390 117.390 118.656 -1.266 RESID 61 (R): HA 4.107 4.107 4.120 -0.013 RESID 61 (R): C 179.817 179.817 178.107 1.710 RESID 61 (R): CA 59.098 59.098 58.717 0.381 RESID 61 (R): CB 29.670 29.670 28.728 0.942 RESID 61 (R): H 8.597 8.597 8.535 0.062 RESID 62 (A): N 124.172 124.172 120.451 3.721 RESID 62 (A): HA 4.201 4.201 4.290 -0.089 RESID 62 (A): C 179.726 179.726 179.571 0.155 RESID 62 (A): CA 55.011 55.011 54.426 0.585 RESID 62 (A): CB 19.251 19.251 18.634 0.618 RESID 62 (A): H 7.597 7.597 7.616 -0.019 RESID 63 (R): N 116.483 116.483 116.768 -0.285 RESID 63 (R): HA 3.985 3.985 4.172 -0.187 RESID 63 (R): C 179.234 179.234 178.544 0.690 RESID 63 (R): CA 60.029 60.029 58.847 1.182 RESID 63 (R): CB 29.806 29.806 30.074 -0.268 RESID 63 (R): H 7.640 7.640 8.235 -0.595 RESID 64 (Q): N 119.143 119.143 118.564 0.579 RESID 64 (Q): HA 4.095 4.095 4.180 -0.085 RESID 64 (Q): C 178.261 178.261 176.764 1.497 RESID 64 (Q): CA 59.183 59.183 57.258 1.925 RESID 64 (Q): CB 28.266 28.266 28.630 -0.364 RESID 64 (Q): H 8.114 8.114 8.263 -0.149 RESID 65 (Y): N 121.413 121.413 118.244 3.169 RESID 65 (Y): HA 4.321 4.321 4.494 -0.173 RESID 65 (Y): C 180.478 180.478 175.977 4.501 RESID 65 (Y): CA 61.407 61.407 59.431 1.976 RESID 65 (Y): CB 37.831 37.831 38.951 -1.120 RESID 65 (Y): H 7.929 7.929 7.497 0.432 RESID 66 (L): N 119.499 119.499 115.877 3.622 RESID 66 (L): HA 3.870 3.870 4.010 -0.140 RESID 66 (L): C 180.847 180.847 178.627 2.220 RESID 66 (L): CA 57.959 57.959 55.986 1.973 RESID 66 (L): CB 41.522 41.522 41.675 -0.153 RESID 66 (L): H 8.328 8.328 7.600 0.728 RESID 67 (M): N 122.316 122.316 119.470 2.846 RESID 67 (M): HA 4.100 4.100 4.050 0.050 RESID 67 (M): C 178.402 178.402 177.699 0.703 RESID 67 (M): CA 59.693 59.693 59.030 0.663 RESID 67 (M): CB 32.202 32.202 32.232 -0.030 RESID 67 (M): H 8.480 8.480 7.569 0.911 RESID 68 (K): N 120.460 120.460 116.327 4.133 RESID 68 (K): HA 4.160 4.160 4.116 0.044 RESID 68 (K): C 179.963 179.963 179.007 0.956 RESID 68 (K): CA 58.857 58.857 58.684 0.173 RESID 68 (K): CB 31.276 31.276 31.576 -0.300 RESID 68 (K): H 8.024 8.024 8.207 -0.183 RESID 69 (Q): N 117.834 117.834 117.192 0.642 RESID 69 (Q): HA 3.858 3.858 4.131 -0.273 RESID 69 (Q): C 178.013 178.013 175.990 2.023 RESID 69 (Q): CA 58.097 58.097 57.819 0.278 RESID 69 (Q): CB 27.601 27.601 28.724 -1.123 RESID 69 (Q): H 8.281 8.281 7.756 0.525 RESID 70 (T): N 119.066 119.066 113.022 6.044 RESID 70 (T): HA 2.666 2.666 3.686 -1.020 RESID 70 (T): C 175.189 175.189 175.662 -0.473 RESID 70 (T): CA 66.732 66.732 65.339 1.393 RESID 70 (T): CB 68.451 68.451 68.863 -0.412 RESID 70 (T): H 8.245 8.245 7.124 1.121 RESID 71 (E): N 121.112 121.112 122.150 -1.038 RESID 71 (E): HA 3.873 3.873 4.219 -0.346 RESID 71 (E): C 177.903 177.903 178.108 -0.205 RESID 71 (E): CA 60.325 60.325 59.613 0.712 RESID 71 (E): CB 30.065 30.065 29.898 0.167 RESID 71 (E): H 7.872 7.872 8.014 -0.142 RESID 72 (K): N 118.112 118.112 118.482 -0.370 RESID 72 (K): HA 3.853 3.853 4.291 -0.438 RESID 72 (K): C 178.447 178.447 179.409 -0.962 RESID 72 (K): CA 59.199 59.199 59.154 0.045 RESID 72 (K): CB 32.705 32.705 32.261 0.444 RESID 72 (K): H 7.932 7.932 7.702 0.230 RESID 73 (Y): N 119.703 119.703 119.594 0.109 RESID 73 (Y): HA 3.704 3.704 4.174 -0.470 RESID 73 (Y): C 176.953 176.953 177.223 -0.270 RESID 73 (Y): CA 61.540 61.540 61.183 0.357 RESID 73 (Y): CB 38.266 38.266 38.206 0.060 RESID 73 (Y): H 7.800 7.800 7.898 -0.098 RESID 74 (F): N 111.749 111.749 117.257 -5.508 RESID 74 (F): HA 3.886 3.886 4.255 -0.369 RESID 74 (F): C 176.300 176.300 177.227 -0.927 RESID 74 (F): CA 61.784 61.784 59.584 2.200 RESID 74 (F): CB 39.690 39.690 40.267 -0.577 RESID 74 (F): H 7.139 7.139 7.587 -0.448 RESID 75 (F): N 114.845 114.845 116.819 -1.974 RESID 75 (F): HA 5.009 5.009 4.423 0.586 RESID 75 (F): C 176.448 176.448 176.818 -0.370 RESID 75 (F): CA 56.575 56.575 58.109 -1.534 RESID 75 (F): CB 40.353 40.353 38.782 1.571 RESID 75 (F): H 8.275 8.275 7.478 0.797 RESID 76 (G): N 109.977 109.977 107.684 2.293 RESID 76 (G): C 173.602 173.602 174.663 -1.061 RESID 76 (G): CA 45.375 45.375 45.556 -0.180 RESID 76 (G): H 7.836 7.836 7.667 0.169 RESID 77 (E): N 120.068 120.068 115.512 4.556 RESID 77 (E): HA 4.259 4.259 4.159 0.100 RESID 77 (E): C 176.925 176.925 177.830 -0.905 RESID 77 (E): CA 56.647 56.647 57.472 -0.825 RESID 77 (E): CB 30.694 30.694 29.565 1.129 RESID 77 (E): H 8.445 8.445 8.149 0.296 RESID 78 (G): N 110.135 110.135 107.039 3.096 RESID 78 (G): C 174.241 174.241 173.192 1.049 RESID 78 (G): CA 45.368 45.368 44.486 0.882 RESID 78 (G): H 8.457 8.457 8.227 0.230 RESID 79 (A): N 123.773 123.773 122.808 0.965 RESID 79 (A): HA 4.208 4.208 4.640 -0.432 RESID 79 (A): C 177.657 177.657 175.850 1.807 RESID 79 (A): CA 52.782 52.782 50.729 2.053 RESID 79 (A): CB 19.145 19.145 20.808 -1.663 RESID 79 (A): H 8.195 8.195 7.841 0.354 RESID 80 (D): N 118.833 118.833 121.963 -3.130 RESID 80 (D): HA 4.473 4.473 4.570 -0.097 RESID 80 (D): C 176.374 176.374 175.707 0.667 RESID 80 (D): CA 54.383 54.383 55.543 -1.160 RESID 80 (D): CB 40.940 40.940 39.948 0.992 RESID 80 (D): H 8.347 8.347 8.328 0.019 RESID 81 (Q): N 120.376 120.376 121.774 -1.398 RESID 81 (Q): HA 4.225 4.225 4.747 -0.522 RESID 81 (Q): C 176.029 176.029 174.889 1.140 RESID 81 (Q): CA 55.969 55.969 54.769 1.200 RESID 81 (Q): CB 29.242 29.242 30.475 -1.233 RESID 81 (Q): H 8.188 8.188 8.373 -0.185 RESID 82 (A): N 124.734 124.734 122.652 2.082 RESID 82 (A): HA 4.271 4.271 4.706 -0.435 RESID 82 (A): C 178.011 178.011 176.181 1.830 RESID 82 (A): CA 52.680 52.680 52.167 0.513 RESID 82 (A): CB 19.023 19.023 19.338 -0.315 RESID 82 (A): H 8.307 8.307 8.652 -0.345 RESID 83 (S): N 114.999 114.999 114.671 0.328 RESID 83 (S): HA 4.368 4.368 4.600 -0.232 RESID 83 (S): C 175.141 175.141 173.678 1.463 RESID 83 (S): CA 58.843 58.843 58.297 0.546 RESID 83 (S): CB 63.849 63.849 64.566 -0.717 RESID 83 (S): H 8.269 8.269 7.938 0.331 RESID 84 (G): N 110.722 110.722 113.323 -2.601 RESID 84 (G): C 173.457 173.457 172.900 0.557 RESID 84 (G): CA 45.168 45.168 45.599 -0.430 RESID 84 (G): H 8.324 8.324 8.539 -0.215 RESID 85 (Y): N 121.054 121.054 123.539 -2.485 RESID 85 (Y): HA 4.395 4.395 4.745 -0.350 RESID 85 (Y): C 174.866 174.866 175.507 -0.641 RESID 85 (Y): CA 58.433 58.433 56.885 1.548 RESID 85 (Y): CB 38.856 38.856 40.888 -2.032 RESID 85 (Y): H 7.982 7.982 8.066 -0.084 RESID 86 (V): N 127.973 127.973 118.810 9.163 RESID 86 (V): CA 58.815 58.815 62.058 -3.243 RESID 86 (V): CB 33.360 33.360 29.814 3.546 RESID 86 (V): H 7.734 7.734 8.569 -0.835 RESID 88 (P): HA 4.320 4.320 4.499 -0.179 RESID 88 (P): C 176.654 176.654 175.488 1.166 RESID 88 (P): CA 62.735 62.735 62.754 -0.019 RESID 88 (P): CB 32.007 32.007 32.219 -0.212 RESID 89 (A): N 124.497 124.497 120.981 3.516 RESID 89 (A): HA 4.213 4.213 4.633 -0.420 RESID 89 (A): C 177.739 177.739 177.867 -0.128 RESID 89 (A): CA 52.564 52.564 51.821 0.743 RESID 89 (A): CB 19.103 19.103 21.155 -2.052 RESID 89 (A): H 8.332 8.332 8.480 -0.148 RESID 90 (Q): N 119.712 119.712 121.077 -1.365 RESID 90 (Q): HA 4.301 4.301 4.493 -0.192 RESID 90 (Q): C 175.302 175.302 176.842 -1.540 RESID 90 (Q): CA 55.717 55.717 57.553 -1.836 RESID 90 (Q): CB 29.764 29.764 28.470 1.294 RESID 90 (Q): H 8.338 8.338 8.879 -0.541 N HA C CA CB H RESID 3 (R): 6.115 -0.173 0.677 0.308 -2.127 0.773 RESID 4 (M): 6.007 0.220 1.412 -1.567 -0.827 -0.018 RESID 5 (I): -0.001 0.028 0.592 -0.888 1.047 0.433 RESID 6 (H): 1.478 -0.752 -2.058 2.262 0.124 0.437 RESID 7 (C): 9.127 0.213 1.848 2.385 4.254 -0.668 RESID 8 (A): 5.437 0.409 1.168 1.121 1.909 1.977 RESID 9 (K): 5.605 ----- ----- -1.181 1.344 1.778 RESID 10 (L): ----- -0.533 1.184 0.811 -1.409 ----- RESID 11 (G): 1.288 ----- -0.140 1.841 ----- -0.029 RESID 12 (K): -6.354 -0.042 -0.564 -0.644 -0.362 -0.812 RESID 13 (E): 1.387 0.270 0.763 0.245 -0.766 -0.184 RESID 14 (A): -0.140 -0.141 0.049 0.903 1.321 0.661 RESID 15 (E): 1.638 0.081 1.946 1.522 -0.624 0.028 RESID 16 (G): 4.120 ----- -0.405 1.337 ----- 1.035 RESID 17 (L): 0.052 -0.112 0.884 -0.767 0.681 1.442 RESID 18 (D): 1.417 -0.018 1.586 2.978 0.723 0.631 RESID 19 (F): -5.474 ----- ----- 0.049 -3.590 -0.176 RESID 21 (P): ----- -0.076 -1.454 -0.204 -1.304 ----- RESID 22 (L): -0.833 ----- ----- -0.083 1.132 -0.750 RESID 24 (G): -8.332 ----- 1.075 0.573 ----- 0.763 RESID 25 (E): 3.341 -0.255 0.933 0.911 -0.502 -0.017 RESID 26 (L): -0.155 -0.058 0.508 0.894 -0.689 0.985 RESID 27 (G): -3.241 ----- 0.030 0.714 ----- -0.941 RESID 28 (K): 2.144 -0.543 -0.408 0.417 -0.059 -0.117 RESID 29 (R): 4.222 -0.320 ----- 2.735 0.485 0.683 RESID 30 (L): -0.376 -0.805 -1.457 0.664 -1.670 0.477 RESID 31 (Y): 0.513 -0.217 2.228 1.270 1.194 -0.347 RESID 32 (E): 1.535 0.089 2.343 2.561 1.595 0.448 RESID 33 (S): -4.737 0.522 -2.263 1.045 1.417 -0.084 RESID 34 (V): -0.837 ----- ----- 0.148 1.258 0.395 RESID 35 (S): ----- -0.790 -0.244 1.933 0.855 ----- RESID 36 (K): -2.697 -0.043 1.604 1.561 0.256 -0.097 RESID 37 (Q): 0.244 -0.337 0.652 1.161 0.016 0.641 RESID 38 (A): -0.206 0.128 2.303 2.296 1.423 0.257 RESID 39 (W): 0.232 0.711 -0.209 -0.193 0.959 0.461 RESID 40 (Q): 0.885 -0.074 1.319 0.287 -0.236 0.662 RESID 41 (D): -0.095 -0.066 1.138 0.576 -0.705 -0.079 RESID 42 (W): 3.233 -0.423 -1.674 -0.431 -0.574 -0.205 RESID 43 (L): 1.941 -0.928 1.997 0.655 -0.410 0.406 RESID 44 (K): -1.833 0.038 0.134 0.181 0.197 -0.711 RESID 45 (Q): 2.583 -0.108 -0.286 -0.797 0.551 -0.978 RESID 46 (Q): 1.913 -0.829 -1.056 -0.050 -0.102 0.634 RESID 47 (T): -0.240 -0.513 -0.235 1.414 0.267 0.112 RESID 48 (M): -1.342 -0.024 -0.512 0.592 0.114 -0.617 RESID 49 (L): 1.127 -0.146 0.866 0.331 1.861 -0.408 RESID 50 (I): 0.279 -0.096 0.453 0.324 0.970 0.859 RESID 51 (N): 0.683 -0.097 1.847 0.339 -0.851 -0.190 RESID 52 (E): 0.594 -0.202 0.703 1.199 0.016 0.862 RESID 53 (N): -2.364 -0.139 -1.881 0.173 -0.875 -0.656 RESID 54 (R): 1.598 -0.061 0.351 0.087 0.113 -0.255 RESID 55 (L): -0.490 -0.051 -1.146 0.493 0.189 0.473 RESID 56 (N): 2.638 -0.204 0.123 -0.721 -0.311 0.014 RESID 57 (M): 0.449 0.254 -0.300 -2.712 -2.413 0.086 RESID 58 (A): 0.938 0.111 0.087 -0.826 -0.071 0.029 RESID 59 (D): 7.927 ----- ----- -0.181 1.210 0.249 RESID 60 (P): ----- -0.172 1.516 1.178 0.178 ----- RESID 61 (R): -1.266 -0.013 1.710 0.381 0.942 0.062 RESID 62 (A): 3.721 -0.089 0.155 0.585 0.618 -0.019 RESID 63 (R): -0.285 -0.187 0.690 1.182 -0.268 -0.595 RESID 64 (Q): 0.579 -0.085 1.497 1.925 -0.364 -0.149 RESID 65 (Y): 3.169 -0.173 4.501 1.976 -1.120 0.432 RESID 66 (L): 3.622 -0.140 2.220 1.973 -0.153 0.728 RESID 67 (M): 2.846 0.050 0.703 0.663 -0.030 0.911 RESID 68 (K): 4.133 0.044 0.956 0.173 -0.300 -0.183 RESID 69 (Q): 0.642 -0.273 2.023 0.278 -1.123 0.525 RESID 70 (T): 6.044 -1.020 -0.473 1.393 -0.412 1.121 RESID 71 (E): -1.038 -0.346 -0.205 0.712 0.167 -0.142 RESID 72 (K): -0.370 -0.438 -0.962 0.045 0.444 0.230 RESID 73 (Y): 0.109 -0.470 -0.270 0.357 0.060 -0.098 RESID 74 (F): -5.508 -0.369 -0.927 2.200 -0.577 -0.448 RESID 75 (F): -1.974 0.586 -0.370 -1.534 1.571 0.797 RESID 76 (G): 2.293 ----- -1.061 -0.180 ----- 0.169 RESID 77 (E): 4.556 0.100 -0.905 -0.825 1.129 0.296 RESID 78 (G): 3.096 ----- 1.049 0.882 ----- 0.230 RESID 79 (A): 0.965 -0.432 1.807 2.053 -1.663 0.354 RESID 80 (D): -3.130 -0.097 0.667 -1.160 0.992 0.019 RESID 81 (Q): -1.398 -0.522 1.140 1.200 -1.233 -0.185 RESID 82 (A): 2.082 -0.435 1.830 0.513 -0.315 -0.345 RESID 83 (S): 0.328 -0.232 1.463 0.546 -0.717 0.331 RESID 84 (G): -2.601 ----- 0.557 -0.430 ----- -0.215 RESID 85 (Y): -2.485 -0.350 -0.641 1.548 -2.032 -0.084 RESID 86 (V): 9.163 ----- ----- -3.243 3.546 -0.835 RESID 88 (P): ----- -0.179 1.166 -0.019 -0.212 ----- RESID 89 (A): 3.516 -0.420 -0.128 0.743 -2.052 -0.148 RESID 90 (Q): -1.365 -0.192 -1.540 -1.836 1.294 -0.541 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 81 Average Difference: -0.871 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 84 Average Difference: 0.161 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 79 Average Difference: -0.434 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 86 Average Difference: -0.497 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 79 Average Difference: -0.068 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 81 Average Difference: -0.148 +/- 0.592 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 124.548 1.033 RESID 2 (A): HA 4.204 4.204 4.328 -0.124 RESID 2 (A): C 176.764 176.764 177.137 -0.373 RESID 2 (A): CA 52.280 52.280 53.146 -0.866 RESID 2 (A): CB 19.494 19.494 19.912 -0.418 RESID 2 (A): H 8.203 8.203 8.393 -0.190 RESID 3 (R): N 123.058 123.058 114.028 9.030 RESID 3 (R): HA 4.247 4.247 4.490 -0.243 RESID 3 (R): C 174.914 174.914 173.897 1.017 RESID 3 (R): CA 55.678 55.678 55.827 -0.148 RESID 3 (R): CB 31.276 31.276 33.679 -2.403 RESID 3 (R): H 8.649 8.649 8.011 0.638 RESID 4 (M): N 125.010 125.010 118.447 6.563 RESID 4 (M): HA 4.966 4.966 4.910 0.056 RESID 4 (M): C 176.144 176.144 174.800 1.344 RESID 4 (M): CA 53.311 53.311 54.816 -1.505 RESID 4 (M): CB 32.120 32.120 34.090 -1.970 RESID 4 (M): H 8.427 8.427 8.355 0.072 RESID 5 (I): N 117.850 117.850 117.456 0.394 RESID 5 (I): HA 4.623 4.623 4.638 -0.015 RESID 5 (I): C 174.207 174.207 173.836 0.371 RESID 5 (I): CA 58.353 58.353 58.792 -0.439 RESID 5 (I): CB 42.910 42.910 42.066 0.844 RESID 5 (I): H 8.860 8.860 8.510 0.350 RESID 6 (H): N 120.378 120.378 119.020 1.358 RESID 6 (H): HA 4.301 4.301 5.083 -0.782 RESID 6 (H): C 173.087 173.087 175.278 -2.191 RESID 6 (H): CA 56.131 56.131 53.933 2.198 RESID 6 (H): CB 28.508 28.508 28.196 0.312 RESID 6 (H): H 8.506 8.506 8.169 0.337 RESID 7 (C): N 131.021 131.021 121.516 9.505 RESID 7 (C): HA 4.154 4.154 4.062 0.092 RESID 7 (C): C 177.621 177.621 175.833 1.788 RESID 7 (C): CA 61.346 61.346 58.833 2.513 RESID 7 (C): CB 31.004 31.004 27.020 3.984 RESID 7 (C): H 7.873 7.873 7.946 -0.073 RESID 8 (A): N 133.325 133.325 128.089 5.236 RESID 8 (A): HA 4.229 4.229 3.824 0.405 RESID 8 (A): C 178.608 178.608 177.638 0.970 RESID 8 (A): CA 54.478 54.478 53.450 1.028 RESID 8 (A): CB 19.264 19.264 17.973 1.292 RESID 8 (A): H 9.543 9.543 7.803 1.740 RESID 9 (K): N 122.128 122.128 115.633 6.495 RESID 9 (K): CA 56.353 56.353 57.581 -1.228 RESID 9 (K): CB 33.619 33.619 32.160 1.460 RESID 9 (K): H 9.739 9.739 8.141 1.598 RESID 10 (L): HA 4.194 4.194 4.553 -0.359 RESID 10 (L): C 178.870 178.870 177.601 1.269 RESID 10 (L): CA 55.934 55.934 54.849 1.085 RESID 10 (L): CB 42.693 42.693 43.980 -1.287 RESID 11 (G): N 107.385 107.385 105.585 1.800 RESID 11 (G): C 173.268 173.268 173.679 -0.411 RESID 11 (G): CA 46.756 46.756 44.933 1.823 RESID 11 (G): H 8.258 8.258 8.326 -0.068 RESID 12 (K): N 112.456 112.456 119.123 -6.667 RESID 12 (K): HA 4.547 4.547 4.713 -0.166 RESID 12 (K): C 173.822 173.822 174.755 -0.933 RESID 12 (K): CA 53.523 53.523 53.715 -0.192 RESID 12 (K): CB 35.156 35.156 34.523 0.633 RESID 12 (K): H 6.772 6.772 7.630 -0.858 RESID 13 (E): N 121.058 121.058 119.781 1.277 RESID 13 (E): HA 4.874 4.874 4.677 0.197 RESID 13 (E): C 176.290 176.290 175.557 0.733 RESID 13 (E): CA 56.291 56.291 55.818 0.473 RESID 13 (E): CB 29.827 29.827 30.439 -0.612 RESID 13 (E): H 8.402 8.402 8.554 -0.152 RESID 14 (A): N 127.978 127.978 128.860 -0.882 RESID 14 (A): HA 4.514 4.514 4.841 -0.327 RESID 14 (A): C 175.156 175.156 176.071 -0.915 RESID 14 (A): CA 51.437 51.437 50.535 0.902 RESID 14 (A): CB 23.586 23.586 22.358 1.228 RESID 14 (A): H 9.330 9.330 8.988 0.342 RESID 15 (E): N 120.272 120.272 118.616 1.656 RESID 15 (E): HA 4.573 4.573 4.636 -0.063 RESID 15 (E): C 178.292 178.292 177.180 1.112 RESID 15 (E): CA 57.645 57.645 55.104 2.541 RESID 15 (E): CB 30.016 30.016 31.263 -1.247 RESID 15 (E): H 8.560 8.560 8.756 -0.196 RESID 16 (G): N 113.246 113.246 106.791 6.455 RESID 16 (G): C 172.877 172.877 174.090 -1.213 RESID 16 (G): CA 44.636 44.636 43.541 1.095 RESID 16 (G): H 9.236 9.236 8.210 1.026 RESID 17 (L): N 120.058 120.058 123.678 -3.620 RESID 17 (L): HA 3.960 3.960 4.000 -0.040 RESID 17 (L): C 177.457 177.457 177.608 -0.151 RESID 17 (L): CA 55.375 55.375 56.896 -1.521 RESID 17 (L): CB 43.355 43.355 42.291 1.064 RESID 17 (L): H 9.482 9.482 8.497 0.985 RESID 18 (D): N 118.600 118.600 117.516 1.084 RESID 18 (D): HA 4.531 4.531 4.334 0.197 RESID 18 (D): C 175.929 175.929 174.462 1.467 RESID 18 (D): CA 56.544 56.544 55.807 0.737 RESID 18 (D): CB 41.655 41.655 39.896 1.759 RESID 18 (D): H 8.848 8.848 8.268 0.580 RESID 19 (F): N 113.195 113.195 117.343 -4.148 RESID 19 (F): CA 55.070 55.070 53.971 1.099 RESID 19 (F): CB 38.588 38.588 40.516 -1.928 RESID 19 (F): H 7.108 7.108 7.759 -0.651 RESID 21 (P): HA 4.357 4.357 4.492 -0.135 RESID 21 (P): C 174.627 174.627 176.310 -1.683 RESID 21 (P): CA 63.914 63.914 64.146 -0.232 RESID 21 (P): CB 31.431 31.431 32.092 -0.661 RESID 22 (L): N 117.643 117.643 119.621 -1.978 RESID 22 (L): CA 51.462 51.462 51.320 0.142 RESID 22 (L): CB 46.011 46.011 43.263 2.748 RESID 22 (L): H 6.788 6.788 7.354 -0.566 RESID 24 (G): N 105.443 105.443 106.533 -1.090 RESID 24 (G): C 175.297 175.297 174.648 0.649 RESID 24 (G): CA 45.381 45.381 44.801 0.580 RESID 24 (G): H 8.367 8.367 7.996 0.371 RESID 25 (E): N 122.031 122.031 116.767 5.264 RESID 25 (E): HA 3.887 3.887 4.331 -0.444 RESID 25 (E): C 179.015 179.015 177.068 1.947 RESID 25 (E): CA 59.283 59.283 57.198 2.085 RESID 25 (E): CB 29.176 29.176 29.938 -0.762 RESID 25 (E): H 8.737 8.737 8.101 0.636 RESID 26 (L): N 120.531 120.531 120.144 0.387 RESID 26 (L): HA 4.104 4.104 4.398 -0.294 RESID 26 (L): C 178.836 178.836 178.958 -0.122 RESID 26 (L): CA 57.981 57.981 57.362 0.619 RESID 26 (L): CB 40.939 40.939 41.775 -0.836 RESID 26 (L): H 8.852 8.852 8.083 0.769 RESID 27 (G): N 102.599 102.599 107.728 -5.129 RESID 27 (G): C 175.874 175.874 175.616 0.258 RESID 27 (G): CA 48.024 48.024 47.473 0.551 RESID 27 (G): H 6.894 6.894 8.460 -1.566 RESID 28 (K): N 122.738 122.738 119.919 2.819 RESID 28 (K): HA 3.914 3.914 4.448 -0.534 RESID 28 (K): C 177.965 177.965 178.074 -0.109 RESID 28 (K): CA 59.844 59.844 58.553 1.290 RESID 28 (K): CB 32.169 32.169 32.225 -0.056 RESID 28 (K): H 7.449 7.449 8.485 -1.036 RESID 29 (R): N 119.988 119.988 115.915 4.073 RESID 29 (R): HA 3.998 3.998 4.273 -0.275 RESID 29 (R): CA 59.876 59.876 57.104 2.772 RESID 29 (R): CB 30.829 30.829 30.531 0.298 RESID 29 (R): H 8.194 8.194 8.132 0.062 RESID 30 (L): N 119.547 119.547 120.676 -1.129 RESID 30 (L): HA 3.849 3.849 4.202 -0.353 RESID 30 (L): C 177.351 177.351 178.490 -1.139 RESID 30 (L): CA 58.068 58.068 57.846 0.222 RESID 30 (L): CB 41.547 41.547 42.261 -0.714 RESID 30 (L): H 8.333 8.333 8.057 0.276 RESID 31 (Y): N 118.033 118.033 117.783 0.250 RESID 31 (Y): HA 3.895 3.895 4.107 -0.212 RESID 31 (Y): C 178.434 178.434 176.273 2.161 RESID 31 (Y): CA 61.391 61.391 60.678 0.713 RESID 31 (Y): CB 39.083 39.083 37.776 1.307 RESID 31 (Y): H 8.106 8.106 8.548 -0.442 RESID 32 (E): N 117.126 117.126 115.267 1.859 RESID 32 (E): HA 3.926 3.926 3.820 0.106 RESID 32 (E): C 178.370 178.370 176.215 2.155 RESID 32 (E): CA 58.603 58.603 56.171 2.432 RESID 32 (E): CB 30.580 30.580 28.449 2.131 RESID 32 (E): H 8.260 8.260 7.961 0.299 RESID 33 (S): N 108.887 108.887 114.458 -5.571 RESID 33 (S): HA 4.910 4.910 4.530 0.380 RESID 33 (S): C 171.776 171.776 174.086 -2.310 RESID 33 (S): CA 60.399 60.399 59.887 0.512 RESID 33 (S): CB 67.057 67.057 66.089 0.968 RESID 33 (S): H 7.553 7.553 7.774 -0.221 RESID 34 (V): N 120.097 120.097 117.544 2.553 RESID 34 (V): CA 61.287 61.287 61.451 -0.164 RESID 34 (V): CB 34.048 34.048 32.532 1.516 RESID 34 (V): H 8.396 8.396 8.104 0.291 RESID 35 (S): HA 4.107 4.107 5.189 -1.082 RESID 35 (S): C 174.321 174.321 174.934 -0.613 RESID 35 (S): CA 58.771 58.771 55.469 3.302 RESID 35 (S): CB 66.899 66.899 66.466 0.433 RESID 36 (K): N 119.115 119.115 123.290 -4.175 RESID 36 (K): HA 4.016 4.016 4.034 -0.018 RESID 36 (K): C 179.407 179.407 177.666 1.741 RESID 36 (K): CA 60.728 60.728 59.199 1.529 RESID 36 (K): CB 32.746 32.746 32.542 0.204 RESID 36 (K): H 8.562 8.562 8.504 0.058 RESID 37 (Q): N 118.142 118.142 118.952 -0.810 RESID 37 (Q): HA 3.970 3.970 4.266 -0.296 RESID 37 (Q): C 177.580 177.580 177.806 -0.226 RESID 37 (Q): CA 59.134 59.134 58.280 0.854 RESID 37 (Q): CB 28.534 28.534 28.560 -0.026 RESID 37 (Q): H 8.958 8.958 7.638 1.320 RESID 38 (A): N 121.173 121.173 122.047 -0.874 RESID 38 (A): HA 4.409 4.409 4.156 0.253 RESID 38 (A): C 181.081 181.081 178.517 2.564 RESID 38 (A): CA 55.065 55.065 53.992 1.073 RESID 38 (A): CB 19.574 19.574 18.041 1.533 RESID 38 (A): H 8.233 8.233 8.191 0.042 RESID 39 (W): N 121.046 121.046 120.423 0.623 RESID 39 (W): HA 4.898 4.898 4.245 0.653 RESID 39 (W): C 176.886 176.886 177.429 -0.543 RESID 39 (W): CA 60.403 60.403 60.435 -0.032 RESID 39 (W): CB 30.640 30.640 29.583 1.057 RESID 39 (W): H 8.891 8.891 8.508 0.383 RESID 40 (Q): N 117.010 117.010 116.621 0.389 RESID 40 (Q): HA 3.715 3.715 3.924 -0.209 RESID 40 (Q): C 179.512 179.512 178.385 1.127 RESID 40 (Q): CA 59.159 59.159 58.971 0.188 RESID 40 (Q): CB 27.821 27.821 27.903 -0.082 RESID 40 (Q): H 8.541 8.541 7.621 0.920 RESID 41 (D): N 120.036 120.036 120.542 -0.506 RESID 41 (D): HA 4.396 4.396 4.380 0.016 RESID 41 (D): C 179.637 179.637 177.894 1.743 RESID 41 (D): CA 57.571 57.571 57.060 0.511 RESID 41 (D): CB 40.205 40.205 40.905 -0.700 RESID 41 (D): H 8.119 8.119 7.718 0.401 RESID 42 (W): N 123.295 123.295 121.230 2.065 RESID 42 (W): HA 3.992 3.992 4.123 -0.131 RESID 42 (W): C 176.559 176.559 177.497 -0.938 RESID 42 (W): CA 58.825 58.825 60.025 -1.200 RESID 42 (W): CB 30.101 30.101 29.460 0.641 RESID 42 (W): H 8.015 8.015 7.424 0.591 RESID 43 (L): N 118.444 118.444 117.446 0.998 RESID 43 (L): HA 3.073 3.073 3.437 -0.364 RESID 43 (L): C 180.127 180.127 179.077 1.050 RESID 43 (L): CA 57.710 57.710 57.367 0.343 RESID 43 (L): CB 40.675 40.675 40.841 -0.166 RESID 43 (L): H 8.027 8.027 7.320 0.707 RESID 44 (K): N 117.577 117.577 119.899 -2.322 RESID 44 (K): HA 3.871 3.871 3.961 -0.090 RESID 44 (K): C 179.010 179.010 178.325 0.685 RESID 44 (K): CA 59.496 59.496 58.517 0.979 RESID 44 (K): CB 32.301 32.301 32.107 0.194 RESID 44 (K): H 7.065 7.065 7.336 -0.271 RESID 45 (Q): N 120.755 120.755 118.258 2.497 RESID 45 (Q): HA 3.834 3.834 3.990 -0.156 RESID 45 (Q): C 177.807 177.807 177.951 -0.144 RESID 45 (Q): CA 57.760 57.760 58.349 -0.589 RESID 45 (Q): CB 27.623 27.623 28.095 -0.472 RESID 45 (Q): H 7.033 7.033 7.440 -0.407 RESID 46 (Q): N 120.768 120.768 119.932 0.836 RESID 46 (Q): HA 3.065 3.065 3.444 -0.379 RESID 46 (Q): C 177.167 177.167 178.185 -1.018 RESID 46 (Q): CA 59.136 59.136 59.652 -0.516 RESID 46 (Q): CB 28.416 28.416 28.151 0.265 RESID 46 (Q): H 8.346 8.346 8.136 0.210 RESID 47 (T): N 114.925 114.925 115.507 -0.582 RESID 47 (T): HA 3.690 3.690 3.932 -0.242 RESID 47 (T): C 175.615 175.615 176.338 -0.723 RESID 47 (T): CA 66.804 66.804 66.603 0.201 RESID 47 (T): CB 68.895 68.895 68.548 0.347 RESID 47 (T): H 7.629 7.629 7.271 0.358 RESID 48 (M): N 120.050 120.050 121.232 -1.182 RESID 48 (M): HA 4.117 4.117 3.960 0.157 RESID 48 (M): C 177.928 177.928 178.488 -0.560 RESID 48 (M): CA 59.041 59.041 59.564 -0.523 RESID 48 (M): CB 31.985 31.985 32.378 -0.393 RESID 48 (M): H 7.077 7.077 7.442 -0.365 RESID 49 (L): N 120.156 120.156 120.195 -0.039 RESID 49 (L): HA 3.991 3.991 4.107 -0.116 RESID 49 (L): C 180.284 180.284 179.352 0.932 RESID 49 (L): CA 58.157 58.157 58.264 -0.107 RESID 49 (L): CB 42.723 42.723 41.243 1.480 RESID 49 (L): H 7.982 7.982 8.480 -0.498 RESID 50 (I): N 119.987 119.987 119.415 0.572 RESID 50 (I): HA 3.487 3.487 3.480 0.007 RESID 50 (I): C 178.074 178.074 178.578 -0.504 RESID 50 (I): CA 65.734 65.734 65.627 0.107 RESID 50 (I): CB 38.622 38.622 37.476 1.146 RESID 50 (I): H 8.275 8.275 8.086 0.189 RESID 51 (N): N 117.331 117.331 117.169 0.162 RESID 51 (N): HA 4.493 4.493 4.439 0.054 RESID 51 (N): C 178.621 178.621 177.156 1.465 RESID 51 (N): CA 55.787 55.787 56.350 -0.563 RESID 51 (N): CB 38.273 38.273 38.668 -0.395 RESID 51 (N): H 7.902 7.902 8.362 -0.460 RESID 52 (E): N 120.128 120.128 120.780 -0.652 RESID 52 (E): HA 4.006 4.006 4.101 -0.095 RESID 52 (E): C 177.628 177.628 178.303 -0.675 RESID 52 (E): CA 59.034 59.034 59.059 -0.025 RESID 52 (E): CB 29.714 29.714 29.820 -0.106 RESID 52 (E): H 8.958 8.958 8.116 0.842 RESID 53 (N): N 112.872 112.872 115.985 -3.113 RESID 53 (N): HA 4.666 4.666 4.546 0.120 RESID 53 (N): C 173.022 173.022 174.797 -1.775 RESID 53 (N): CA 53.416 53.416 53.923 -0.507 RESID 53 (N): CB 38.938 38.938 38.738 0.200 RESID 53 (N): H 7.535 7.535 8.193 -0.658 RESID 54 (R): N 118.579 118.579 116.835 1.744 RESID 54 (R): HA 3.975 3.975 4.076 -0.101 RESID 54 (R): C 176.170 176.170 175.061 1.109 RESID 54 (R): CA 56.615 56.615 56.428 0.187 RESID 54 (R): CB 27.180 27.180 27.751 -0.571 RESID 54 (R): H 7.696 7.696 7.435 0.261 RESID 55 (L): N 116.705 116.705 118.859 -2.154 RESID 55 (L): HA 4.097 4.097 4.312 -0.215 RESID 55 (L): C 176.242 176.242 177.013 -0.771 RESID 55 (L): CA 55.099 55.099 54.263 0.836 RESID 55 (L): CB 42.694 42.694 42.888 -0.194 RESID 55 (L): H 7.927 7.927 7.723 0.204 RESID 56 (N): N 120.616 120.616 119.575 1.041 RESID 56 (N): HA 4.708 4.708 4.901 -0.193 RESID 56 (N): C 176.058 176.058 176.100 -0.042 RESID 56 (N): CA 51.440 51.440 52.013 -0.573 RESID 56 (N): CB 38.554 38.554 38.630 -0.076 RESID 56 (N): H 8.530 8.530 8.524 0.006 RESID 57 (M): N 121.659 121.659 123.264 -1.605 RESID 57 (M): HA 4.341 4.341 4.028 0.313 RESID 57 (M): C 176.694 176.694 177.581 -0.887 RESID 57 (M): CA 55.717 55.717 58.880 -3.163 RESID 57 (M): CB 30.266 30.266 32.610 -2.344 RESID 57 (M): H 8.628 8.628 8.270 0.358 RESID 58 (A): N 120.515 120.515 120.050 0.465 RESID 58 (A): HA 4.267 4.267 4.108 0.159 RESID 58 (A): C 177.625 177.625 177.810 -0.185 RESID 58 (A): CA 52.643 52.643 53.510 -0.867 RESID 58 (A): CB 18.667 18.667 18.644 0.023 RESID 58 (A): H 7.988 7.988 7.994 -0.006 RESID 59 (D): N 121.926 121.926 116.527 5.399 RESID 59 (D): CA 50.871 50.871 51.543 -0.672 RESID 59 (D): CB 42.450 42.450 41.964 0.486 RESID 59 (D): H 8.024 8.024 7.811 0.213 RESID 60 (P): HA 4.186 4.186 4.371 -0.185 RESID 60 (P): C 179.232 179.232 177.899 1.333 RESID 60 (P): CA 65.347 65.347 64.275 1.072 RESID 60 (P): CB 32.399 32.399 32.340 0.059 RESID 61 (R): N 117.390 117.390 119.063 -1.673 RESID 61 (R): HA 4.107 4.107 4.163 -0.056 RESID 61 (R): C 179.817 179.817 178.128 1.689 RESID 61 (R): CA 59.098 59.098 58.920 0.178 RESID 61 (R): CB 29.670 29.670 29.036 0.634 RESID 61 (R): H 8.597 8.597 8.610 -0.013 RESID 62 (A): N 124.172 124.172 120.007 4.165 RESID 62 (A): HA 4.201 4.201 4.343 -0.142 RESID 62 (A): C 179.726 179.726 179.623 0.103 RESID 62 (A): CA 55.011 55.011 54.321 0.690 RESID 62 (A): CB 19.251 19.251 18.562 0.689 RESID 62 (A): H 7.597 7.597 7.602 -0.005 RESID 63 (R): N 116.483 116.483 117.771 -1.288 RESID 63 (R): HA 3.985 3.985 4.386 -0.401 RESID 63 (R): C 179.234 179.234 178.777 0.457 RESID 63 (R): CA 60.029 60.029 57.641 2.388 RESID 63 (R): CB 29.806 29.806 29.625 0.181 RESID 63 (R): H 7.640 7.640 7.733 -0.093 RESID 64 (Q): N 119.143 119.143 118.692 0.451 RESID 64 (Q): HA 4.095 4.095 4.243 -0.148 RESID 64 (Q): C 178.261 178.261 177.182 1.079 RESID 64 (Q): CA 59.183 59.183 57.832 1.351 RESID 64 (Q): CB 28.266 28.266 28.775 -0.509 RESID 64 (Q): H 8.114 8.114 8.371 -0.257 RESID 65 (Y): N 121.413 121.413 120.225 1.188 RESID 65 (Y): HA 4.321 4.321 4.367 -0.046 RESID 65 (Y): C 180.478 180.478 177.745 2.733 RESID 65 (Y): CA 61.407 61.407 60.892 0.515 RESID 65 (Y): CB 37.831 37.831 38.862 -1.031 RESID 65 (Y): H 7.929 7.929 7.628 0.301 RESID 66 (L): N 119.499 119.499 120.217 -0.718 RESID 66 (L): HA 3.870 3.870 3.874 -0.004 RESID 66 (L): C 180.847 180.847 178.650 2.197 RESID 66 (L): CA 57.959 57.959 57.743 0.216 RESID 66 (L): CB 41.522 41.522 41.888 -0.366 RESID 66 (L): H 8.328 8.328 7.724 0.604 RESID 67 (M): N 122.316 122.316 116.875 5.441 RESID 67 (M): HA 4.100 4.100 4.106 -0.006 RESID 67 (M): C 178.402 178.402 178.447 -0.045 RESID 67 (M): CA 59.693 59.693 58.849 0.844 RESID 67 (M): CB 32.202 32.202 32.373 -0.171 RESID 67 (M): H 8.480 8.480 7.783 0.697 RESID 68 (K): N 120.460 120.460 117.101 3.359 RESID 68 (K): HA 4.160 4.160 4.167 -0.007 RESID 68 (K): C 179.963 179.963 179.059 0.904 RESID 68 (K): CA 58.857 58.857 58.244 0.613 RESID 68 (K): CB 31.276 31.276 31.786 -0.510 RESID 68 (K): H 8.024 8.024 7.906 0.118 RESID 69 (Q): N 117.834 117.834 116.820 1.014 RESID 69 (Q): HA 3.858 3.858 4.370 -0.512 RESID 69 (Q): C 178.013 178.013 177.271 0.742 RESID 69 (Q): CA 58.097 58.097 56.894 1.203 RESID 69 (Q): CB 27.601 27.601 28.755 -1.154 RESID 69 (Q): H 8.281 8.281 7.982 0.299 RESID 70 (T): N 119.066 119.066 114.574 4.492 RESID 70 (T): HA 2.666 2.666 4.104 -1.438 RESID 70 (T): C 175.189 175.189 175.755 -0.566 RESID 70 (T): CA 66.732 66.732 65.154 1.578 RESID 70 (T): CB 68.451 68.451 68.818 -0.367 RESID 70 (T): H 8.245 8.245 7.605 0.640 RESID 71 (E): N 121.112 121.112 122.143 -1.031 RESID 71 (E): HA 3.873 3.873 4.123 -0.250 RESID 71 (E): C 177.903 177.903 178.443 -0.540 RESID 71 (E): CA 60.325 60.325 59.747 0.578 RESID 71 (E): CB 30.065 30.065 29.732 0.333 RESID 71 (E): H 7.872 7.872 7.877 -0.005 RESID 72 (K): N 118.112 118.112 118.320 -0.208 RESID 72 (K): HA 3.853 3.853 4.137 -0.284 RESID 72 (K): C 178.447 178.447 177.931 0.516 RESID 72 (K): CA 59.199 59.199 58.553 0.646 RESID 72 (K): CB 32.705 32.705 31.895 0.810 RESID 72 (K): H 7.932 7.932 7.746 0.186 RESID 73 (Y): N 119.703 119.703 117.558 2.145 RESID 73 (Y): HA 3.704 3.704 4.231 -0.527 RESID 73 (Y): C 176.953 176.953 177.589 -0.636 RESID 73 (Y): CA 61.540 61.540 61.136 0.404 RESID 73 (Y): CB 38.266 38.266 38.411 -0.145 RESID 73 (Y): H 7.800 7.800 7.905 -0.105 RESID 74 (F): N 111.749 111.749 117.391 -5.642 RESID 74 (F): HA 3.886 3.886 4.326 -0.440 RESID 74 (F): C 176.300 176.300 176.276 0.024 RESID 74 (F): CA 61.784 61.784 59.075 2.709 RESID 74 (F): CB 39.690 39.690 39.875 -0.185 RESID 74 (F): H 7.139 7.139 7.636 -0.497 RESID 75 (F): N 114.845 114.845 116.527 -1.682 RESID 75 (F): HA 5.009 5.009 4.225 0.784 RESID 75 (F): C 176.448 176.448 175.859 0.589 RESID 75 (F): CA 56.575 56.575 58.334 -1.759 RESID 75 (F): CB 40.353 40.353 38.300 2.053 RESID 75 (F): H 8.275 8.275 7.539 0.736 RESID 76 (G): N 109.977 109.977 106.014 3.963 RESID 76 (G): C 173.602 173.602 173.274 0.328 RESID 76 (G): CA 45.375 45.375 44.276 1.099 RESID 76 (G): H 7.836 7.836 7.193 0.643 RESID 77 (E): N 120.068 120.068 119.626 0.442 RESID 77 (E): HA 4.259 4.259 4.274 -0.015 RESID 77 (E): C 176.925 176.925 176.300 0.625 RESID 77 (E): CA 56.647 56.647 56.553 0.094 RESID 77 (E): CB 30.694 30.694 29.842 0.852 RESID 77 (E): H 8.445 8.445 8.532 -0.087 RESID 78 (G): N 110.135 110.135 109.930 0.205 RESID 78 (G): C 174.241 174.241 174.531 -0.290 RESID 78 (G): CA 45.368 45.368 45.200 0.168 RESID 78 (G): H 8.457 8.457 7.679 0.778 RESID 79 (A): N 123.773 123.773 124.701 -0.928 RESID 79 (A): HA 4.208 4.208 4.110 0.098 RESID 79 (A): C 177.657 177.657 177.647 0.010 RESID 79 (A): CA 52.782 52.782 52.478 0.304 RESID 79 (A): CB 19.145 19.145 19.029 0.116 RESID 79 (A): H 8.195 8.195 8.153 0.042 RESID 80 (D): N 118.833 118.833 121.366 -2.533 RESID 80 (D): HA 4.473 4.473 4.542 -0.069 RESID 80 (D): C 176.374 176.374 175.977 0.397 RESID 80 (D): CA 54.383 54.383 54.382 0.001 RESID 80 (D): CB 40.940 40.940 42.097 -1.157 RESID 80 (D): H 8.347 8.347 8.424 -0.077 RESID 81 (Q): N 120.376 120.376 122.092 -1.716 RESID 81 (Q): HA 4.225 4.225 4.268 -0.043 RESID 81 (Q): C 176.029 176.029 174.820 1.209 RESID 81 (Q): CA 55.969 55.969 56.193 -0.224 RESID 81 (Q): CB 29.242 29.242 29.368 -0.126 RESID 81 (Q): H 8.188 8.188 8.428 -0.240 RESID 82 (A): N 124.734 124.734 124.213 0.521 RESID 82 (A): HA 4.271 4.271 4.489 -0.218 RESID 82 (A): C 178.011 178.011 176.367 1.644 RESID 82 (A): CA 52.680 52.680 52.315 0.365 RESID 82 (A): CB 19.023 19.023 20.113 -1.090 RESID 82 (A): H 8.307 8.307 8.128 0.179 RESID 83 (S): N 114.999 114.999 117.524 -2.525 RESID 83 (S): HA 4.368 4.368 4.192 0.176 RESID 83 (S): C 175.141 175.141 174.408 0.733 RESID 83 (S): CA 58.843 58.843 58.944 -0.101 RESID 83 (S): CB 63.849 63.849 61.901 1.948 RESID 83 (S): H 8.269 8.269 8.683 -0.414 RESID 84 (G): N 110.722 110.722 108.826 1.896 RESID 84 (G): C 173.457 173.457 172.305 1.152 RESID 84 (G): CA 45.168 45.168 45.277 -0.109 RESID 84 (G): H 8.324 8.324 8.110 0.214 RESID 85 (Y): N 121.054 121.054 122.777 -1.723 RESID 85 (Y): HA 4.395 4.395 4.617 -0.222 RESID 85 (Y): C 174.866 174.866 175.589 -0.723 RESID 85 (Y): CA 58.433 58.433 57.331 1.102 RESID 85 (Y): CB 38.856 38.856 41.740 -2.884 RESID 85 (Y): H 7.982 7.982 8.142 -0.160 RESID 86 (V): N 127.973 127.973 120.667 7.306 RESID 86 (V): CA 58.815 58.815 62.179 -3.364 RESID 86 (V): CB 33.360 33.360 30.679 2.681 RESID 86 (V): H 7.734 7.734 8.611 -0.877 RESID 88 (P): HA 4.320 4.320 4.311 0.009 RESID 88 (P): C 176.654 176.654 176.392 0.262 RESID 88 (P): CA 62.735 62.735 63.997 -1.262 RESID 88 (P): CB 32.007 32.007 31.865 0.142 RESID 89 (A): N 124.497 124.497 120.135 4.362 RESID 89 (A): HA 4.213 4.213 4.403 -0.190 RESID 89 (A): C 177.739 177.739 175.412 2.327 RESID 89 (A): CA 52.564 52.564 51.527 1.037 RESID 89 (A): CB 19.103 19.103 20.273 -1.170 RESID 89 (A): H 8.332 8.332 7.496 0.836 RESID 90 (Q): N 119.712 119.712 120.921 -1.209 RESID 90 (Q): HA 4.301 4.301 4.520 -0.219 RESID 90 (Q): C 175.302 175.302 175.474 -0.172 RESID 90 (Q): CA 55.717 55.717 55.256 0.461 RESID 90 (Q): CB 29.764 29.764 28.527 1.237 RESID 90 (Q): H 8.338 8.338 8.600 -0.262 N HA C CA CB H RESID 3 (R): 9.030 -0.243 1.017 -0.148 -2.403 0.638 RESID 4 (M): 6.563 0.056 1.344 -1.505 -1.970 0.072 RESID 5 (I): 0.394 -0.015 0.371 -0.439 0.844 0.350 RESID 6 (H): 1.358 -0.782 -2.191 2.198 0.312 0.337 RESID 7 (C): 9.505 0.092 1.788 2.513 3.984 -0.073 RESID 8 (A): 5.236 0.405 0.970 1.028 1.292 1.740 RESID 9 (K): 6.495 ----- ----- -1.228 1.460 1.598 RESID 10 (L): ----- -0.359 1.269 1.085 -1.287 ----- RESID 11 (G): 1.800 ----- -0.411 1.823 ----- -0.068 RESID 12 (K): -6.667 -0.166 -0.933 -0.192 0.633 -0.858 RESID 13 (E): 1.277 0.197 0.733 0.473 -0.612 -0.152 RESID 14 (A): -0.882 -0.327 -0.915 0.902 1.228 0.342 RESID 15 (E): 1.656 -0.063 1.112 2.541 -1.247 -0.196 RESID 16 (G): 6.455 ----- -1.213 1.095 ----- 1.026 RESID 17 (L): -3.620 -0.040 -0.151 -1.521 1.064 0.985 RESID 18 (D): 1.084 0.197 1.467 0.737 1.759 0.580 RESID 19 (F): -4.148 ----- ----- 1.099 -1.928 -0.651 RESID 21 (P): ----- -0.135 -1.683 -0.232 -0.661 ----- RESID 22 (L): -1.978 ----- ----- 0.142 2.748 -0.566 RESID 24 (G): -1.090 ----- 0.649 0.580 ----- 0.371 RESID 25 (E): 5.264 -0.444 1.947 2.085 -0.762 0.636 RESID 26 (L): 0.387 -0.294 -0.122 0.619 -0.836 0.769 RESID 27 (G): -5.129 ----- 0.258 0.551 ----- -1.566 RESID 28 (K): 2.819 -0.534 -0.109 1.290 -0.056 -1.036 RESID 29 (R): 4.073 -0.275 ----- 2.772 0.298 0.062 RESID 30 (L): -1.129 -0.353 -1.139 0.222 -0.714 0.276 RESID 31 (Y): 0.250 -0.212 2.161 0.713 1.307 -0.442 RESID 32 (E): 1.859 0.106 2.155 2.432 2.131 0.299 RESID 33 (S): -5.571 0.380 -2.310 0.512 0.968 -0.221 RESID 34 (V): 2.553 ----- ----- -0.164 1.516 0.291 RESID 35 (S): ----- -1.082 -0.613 3.302 0.433 ----- RESID 36 (K): -4.175 -0.018 1.741 1.529 0.204 0.058 RESID 37 (Q): -0.810 -0.296 -0.226 0.854 -0.026 1.320 RESID 38 (A): -0.874 0.253 2.564 1.073 1.533 0.042 RESID 39 (W): 0.623 0.653 -0.543 -0.032 1.057 0.383 RESID 40 (Q): 0.389 -0.209 1.127 0.188 -0.082 0.920 RESID 41 (D): -0.506 0.016 1.743 0.511 -0.700 0.401 RESID 42 (W): 2.065 -0.131 -0.938 -1.200 0.641 0.591 RESID 43 (L): 0.998 -0.364 1.050 0.343 -0.166 0.707 RESID 44 (K): -2.322 -0.090 0.685 0.979 0.194 -0.271 RESID 45 (Q): 2.497 -0.156 -0.144 -0.589 -0.472 -0.407 RESID 46 (Q): 0.836 -0.379 -1.018 -0.516 0.265 0.210 RESID 47 (T): -0.582 -0.242 -0.723 0.201 0.347 0.358 RESID 48 (M): -1.182 0.157 -0.560 -0.523 -0.393 -0.365 RESID 49 (L): -0.039 -0.116 0.932 -0.107 1.480 -0.498 RESID 50 (I): 0.572 0.007 -0.504 0.107 1.146 0.189 RESID 51 (N): 0.162 0.054 1.465 -0.563 -0.395 -0.460 RESID 52 (E): -0.652 -0.095 -0.675 -0.025 -0.106 0.842 RESID 53 (N): -3.113 0.120 -1.775 -0.507 0.200 -0.658 RESID 54 (R): 1.744 -0.101 1.109 0.187 -0.571 0.261 RESID 55 (L): -2.154 -0.215 -0.771 0.836 -0.194 0.204 RESID 56 (N): 1.041 -0.193 -0.042 -0.573 -0.076 0.006 RESID 57 (M): -1.605 0.313 -0.887 -3.163 -2.344 0.358 RESID 58 (A): 0.465 0.159 -0.185 -0.867 0.023 -0.006 RESID 59 (D): 5.399 ----- ----- -0.672 0.486 0.213 RESID 60 (P): ----- -0.185 1.333 1.072 0.059 ----- RESID 61 (R): -1.673 -0.056 1.689 0.178 0.634 -0.013 RESID 62 (A): 4.165 -0.142 0.103 0.690 0.689 -0.005 RESID 63 (R): -1.288 -0.401 0.457 2.388 0.181 -0.093 RESID 64 (Q): 0.451 -0.148 1.079 1.351 -0.509 -0.257 RESID 65 (Y): 1.188 -0.046 2.733 0.515 -1.031 0.301 RESID 66 (L): -0.718 -0.004 2.197 0.216 -0.366 0.604 RESID 67 (M): 5.441 -0.006 -0.045 0.844 -0.171 0.697 RESID 68 (K): 3.359 -0.007 0.904 0.613 -0.510 0.118 RESID 69 (Q): 1.014 -0.512 0.742 1.203 -1.154 0.299 RESID 70 (T): 4.492 -1.438 -0.566 1.578 -0.367 0.640 RESID 71 (E): -1.031 -0.250 -0.540 0.578 0.333 -0.005 RESID 72 (K): -0.208 -0.284 0.516 0.646 0.810 0.186 RESID 73 (Y): 2.145 -0.527 -0.636 0.404 -0.145 -0.105 RESID 74 (F): -5.642 -0.440 0.024 2.709 -0.185 -0.497 RESID 75 (F): -1.682 0.784 0.589 -1.759 2.053 0.736 RESID 76 (G): 3.963 ----- 0.328 1.099 ----- 0.643 RESID 77 (E): 0.442 -0.015 0.625 0.094 0.852 -0.087 RESID 78 (G): 0.205 ----- -0.290 0.168 ----- 0.778 RESID 79 (A): -0.928 0.098 0.010 0.304 0.116 0.042 RESID 80 (D): -2.533 -0.069 0.397 0.001 -1.157 -0.077 RESID 81 (Q): -1.716 -0.043 1.209 -0.224 -0.126 -0.240 RESID 82 (A): 0.521 -0.218 1.644 0.365 -1.090 0.179 RESID 83 (S): -2.525 0.176 0.733 -0.101 1.948 -0.414 RESID 84 (G): 1.896 ----- 1.152 -0.109 ----- 0.214 RESID 85 (Y): -1.723 -0.222 -0.723 1.102 -2.884 -0.160 RESID 86 (V): 7.306 ----- ----- -3.364 2.681 -0.877 RESID 88 (P): ----- 0.009 0.262 -1.262 0.142 ----- RESID 89 (A): 4.362 -0.190 2.327 1.037 -1.170 0.836 RESID 90 (Q): -1.209 -0.219 -0.172 0.461 1.237 -0.262 DATA CS_STAT_INFO N RMS: 3.276 ppm Count: 81 Average Difference: -0.688 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 84 Average Difference: 0.113 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 79 Average Difference: -0.337 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 86 Average Difference: -0.403 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 79 Average Difference: -0.152 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 81 Average Difference: -0.147 +/- 0.561 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 126.098 -0.517 RESID 2 (A): HA 4.204 4.204 4.180 0.024 RESID 2 (A): C 176.764 176.764 177.749 -0.985 RESID 2 (A): CA 52.280 52.280 53.801 -1.521 RESID 2 (A): CB 19.494 19.494 19.371 0.123 RESID 2 (A): H 8.203 8.203 8.503 -0.300 RESID 3 (R): N 123.058 123.058 116.221 6.837 RESID 3 (R): HA 4.247 4.247 4.468 -0.221 RESID 3 (R): C 174.914 174.914 174.597 0.317 RESID 3 (R): CA 55.678 55.678 54.940 0.738 RESID 3 (R): CB 31.276 31.276 33.553 -2.277 RESID 3 (R): H 8.649 8.649 7.747 0.902 RESID 4 (M): N 125.010 125.010 119.423 5.587 RESID 4 (M): HA 4.966 4.966 4.696 0.270 RESID 4 (M): C 176.144 176.144 175.253 0.891 RESID 4 (M): CA 53.311 53.311 54.892 -1.581 RESID 4 (M): CB 32.120 32.120 32.766 -0.646 RESID 4 (M): H 8.427 8.427 8.553 -0.126 RESID 5 (I): N 117.850 117.850 117.528 0.322 RESID 5 (I): HA 4.623 4.623 4.603 0.020 RESID 5 (I): C 174.207 174.207 173.269 0.938 RESID 5 (I): CA 58.353 58.353 58.895 -0.542 RESID 5 (I): CB 42.910 42.910 41.747 1.163 RESID 5 (I): H 8.860 8.860 8.690 0.170 RESID 6 (H): N 120.378 120.378 118.362 2.016 RESID 6 (H): HA 4.301 4.301 4.997 -0.696 RESID 6 (H): C 173.087 173.087 174.954 -1.867 RESID 6 (H): CA 56.131 56.131 53.692 2.439 RESID 6 (H): CB 28.508 28.508 28.170 0.338 RESID 6 (H): H 8.506 8.506 8.090 0.416 RESID 7 (C): N 131.021 131.021 125.663 5.358 RESID 7 (C): HA 4.154 4.154 3.911 0.243 RESID 7 (C): C 177.621 177.621 175.793 1.828 RESID 7 (C): CA 61.346 61.346 60.104 1.242 RESID 7 (C): CB 31.004 31.004 27.807 3.197 RESID 7 (C): H 7.873 7.873 8.209 -0.336 RESID 8 (A): N 133.325 133.325 130.378 2.947 RESID 8 (A): HA 4.229 4.229 3.626 0.603 RESID 8 (A): C 178.608 178.608 176.969 1.639 RESID 8 (A): CA 54.478 54.478 53.819 0.659 RESID 8 (A): CB 19.264 19.264 17.375 1.889 RESID 8 (A): H 9.543 9.543 7.958 1.585 RESID 9 (K): N 122.128 122.128 116.668 5.460 RESID 9 (K): CA 56.353 56.353 57.461 -1.108 RESID 9 (K): CB 33.619 33.619 32.703 0.916 RESID 9 (K): H 9.739 9.739 7.691 2.048 RESID 10 (L): HA 4.194 4.194 4.060 0.134 RESID 10 (L): C 178.870 178.870 177.638 1.232 RESID 10 (L): CA 55.934 55.934 56.114 -0.180 RESID 10 (L): CB 42.693 42.693 42.639 0.054 RESID 11 (G): N 107.385 107.385 103.599 3.786 RESID 11 (G): C 173.268 173.268 173.620 -0.352 RESID 11 (G): CA 46.756 46.756 44.557 2.199 RESID 11 (G): H 8.258 8.258 7.994 0.264 RESID 12 (K): N 112.456 112.456 117.993 -5.537 RESID 12 (K): HA 4.547 4.547 4.660 -0.113 RESID 12 (K): C 173.822 173.822 174.202 -0.380 RESID 12 (K): CA 53.523 53.523 53.698 -0.175 RESID 12 (K): CB 35.156 35.156 34.059 1.097 RESID 12 (K): H 6.772 6.772 7.680 -0.908 RESID 13 (E): N 121.058 121.058 120.101 0.957 RESID 13 (E): HA 4.874 4.874 4.549 0.325 RESID 13 (E): C 176.290 176.290 175.849 0.441 RESID 13 (E): CA 56.291 56.291 56.595 -0.304 RESID 13 (E): CB 29.827 29.827 30.194 -0.367 RESID 13 (E): H 8.402 8.402 8.512 -0.110 RESID 14 (A): N 127.978 127.978 128.301 -0.323 RESID 14 (A): HA 4.514 4.514 4.628 -0.114 RESID 14 (A): C 175.156 175.156 175.104 0.052 RESID 14 (A): CA 51.437 51.437 50.532 0.905 RESID 14 (A): CB 23.586 23.586 22.356 1.230 RESID 14 (A): H 9.330 9.330 8.938 0.392 RESID 15 (E): N 120.272 120.272 119.154 1.118 RESID 15 (E): HA 4.573 4.573 4.595 -0.022 RESID 15 (E): C 178.292 178.292 176.530 1.762 RESID 15 (E): CA 57.645 57.645 56.281 1.364 RESID 15 (E): CB 30.016 30.016 30.244 -0.228 RESID 15 (E): H 8.560 8.560 8.534 0.026 RESID 16 (G): N 113.246 113.246 109.915 3.331 RESID 16 (G): C 172.877 172.877 173.139 -0.262 RESID 16 (G): CA 44.636 44.636 43.246 1.389 RESID 16 (G): H 9.236 9.236 8.135 1.101 RESID 17 (L): N 120.058 120.058 119.655 0.403 RESID 17 (L): HA 3.960 3.960 3.863 0.097 RESID 17 (L): C 177.457 177.457 176.716 0.741 RESID 17 (L): CA 55.375 55.375 55.504 -0.129 RESID 17 (L): CB 43.355 43.355 42.383 0.972 RESID 17 (L): H 9.482 9.482 7.674 1.808 RESID 18 (D): N 118.600 118.600 118.782 -0.182 RESID 18 (D): HA 4.531 4.531 4.798 -0.267 RESID 18 (D): C 175.929 175.929 173.816 2.113 RESID 18 (D): CA 56.544 56.544 53.628 2.916 RESID 18 (D): CB 41.655 41.655 40.497 1.158 RESID 18 (D): H 8.848 8.848 7.445 1.403 RESID 19 (F): N 113.195 113.195 113.187 0.008 RESID 19 (F): CA 55.070 55.070 53.884 1.186 RESID 19 (F): CB 38.588 38.588 38.977 -0.389 RESID 19 (F): H 7.108 7.108 6.507 0.601 RESID 21 (P): HA 4.357 4.357 4.519 -0.162 RESID 21 (P): C 174.627 174.627 176.549 -1.922 RESID 21 (P): CA 63.914 63.914 65.179 -1.265 RESID 21 (P): CB 31.431 31.431 32.407 -0.976 RESID 22 (L): N 117.643 117.643 117.189 0.454 RESID 22 (L): CA 51.462 51.462 54.802 -3.340 RESID 22 (L): CB 46.011 46.011 40.599 5.412 RESID 22 (L): H 6.788 6.788 8.042 -1.254 RESID 24 (G): N 105.443 105.443 106.222 -0.779 RESID 24 (G): C 175.297 175.297 174.940 0.357 RESID 24 (G): CA 45.381 45.381 45.483 -0.102 RESID 24 (G): H 8.367 8.367 8.445 -0.078 RESID 25 (E): N 122.031 122.031 120.050 1.981 RESID 25 (E): HA 3.887 3.887 4.382 -0.495 RESID 25 (E): C 179.015 179.015 178.519 0.496 RESID 25 (E): CA 59.283 59.283 56.867 2.416 RESID 25 (E): CB 29.176 29.176 29.823 -0.646 RESID 25 (E): H 8.737 8.737 7.995 0.742 RESID 26 (L): N 120.531 120.531 120.525 0.006 RESID 26 (L): HA 4.104 4.104 4.148 -0.044 RESID 26 (L): C 178.836 178.836 178.988 -0.152 RESID 26 (L): CA 57.981 57.981 57.577 0.404 RESID 26 (L): CB 40.939 40.939 41.677 -0.738 RESID 26 (L): H 8.852 8.852 8.175 0.677 RESID 27 (G): N 102.599 102.599 105.942 -3.343 RESID 27 (G): C 175.874 175.874 175.635 0.239 RESID 27 (G): CA 48.024 48.024 46.685 1.339 RESID 27 (G): H 6.894 6.894 8.229 -1.335 RESID 28 (K): N 122.738 122.738 120.764 1.974 RESID 28 (K): HA 3.914 3.914 4.361 -0.447 RESID 28 (K): C 177.965 177.965 178.653 -0.688 RESID 28 (K): CA 59.844 59.844 58.685 1.159 RESID 28 (K): CB 32.169 32.169 32.300 -0.131 RESID 28 (K): H 7.449 7.449 8.502 -1.053 RESID 29 (R): N 119.988 119.988 115.919 4.069 RESID 29 (R): HA 3.998 3.998 4.580 -0.582 RESID 29 (R): CA 59.876 59.876 57.656 2.220 RESID 29 (R): CB 30.829 30.829 30.498 0.331 RESID 29 (R): H 8.194 8.194 7.549 0.645 RESID 30 (L): N 119.547 119.547 121.745 -2.198 RESID 30 (L): HA 3.849 3.849 4.136 -0.287 RESID 30 (L): C 177.351 177.351 178.415 -1.064 RESID 30 (L): CA 58.068 58.068 58.043 0.025 RESID 30 (L): CB 41.547 41.547 42.164 -0.617 RESID 30 (L): H 8.333 8.333 8.168 0.165 RESID 31 (Y): N 118.033 118.033 117.765 0.268 RESID 31 (Y): HA 3.895 3.895 4.040 -0.145 RESID 31 (Y): C 178.434 178.434 175.924 2.510 RESID 31 (Y): CA 61.391 61.391 60.305 1.086 RESID 31 (Y): CB 39.083 39.083 37.841 1.242 RESID 31 (Y): H 8.106 8.106 8.399 -0.293 RESID 32 (E): N 117.126 117.126 114.499 2.627 RESID 32 (E): HA 3.926 3.926 3.841 0.085 RESID 32 (E): C 178.370 178.370 176.129 2.241 RESID 32 (E): CA 58.603 58.603 55.919 2.684 RESID 32 (E): CB 30.580 30.580 28.715 1.865 RESID 32 (E): H 8.260 8.260 7.897 0.363 RESID 33 (S): N 108.887 108.887 114.361 -5.474 RESID 33 (S): HA 4.910 4.910 4.521 0.389 RESID 33 (S): C 171.776 171.776 173.563 -1.787 RESID 33 (S): CA 60.399 60.399 60.006 0.393 RESID 33 (S): CB 67.057 67.057 65.793 1.264 RESID 33 (S): H 7.553 7.553 7.508 0.045 RESID 34 (V): N 120.097 120.097 120.369 -0.272 RESID 34 (V): CA 61.287 61.287 60.637 0.650 RESID 34 (V): CB 34.048 34.048 33.598 0.450 RESID 34 (V): H 8.396 8.396 8.037 0.359 RESID 35 (S): HA 4.107 4.107 4.742 -0.635 RESID 35 (S): C 174.321 174.321 174.495 -0.174 RESID 35 (S): CA 58.771 58.771 57.330 1.441 RESID 35 (S): CB 66.899 66.899 65.130 1.769 RESID 36 (K): N 119.115 119.115 120.988 -1.873 RESID 36 (K): HA 4.016 4.016 4.203 -0.187 RESID 36 (K): C 179.407 179.407 178.366 1.041 RESID 36 (K): CA 60.728 60.728 58.170 2.558 RESID 36 (K): CB 32.746 32.746 32.550 0.196 RESID 36 (K): H 8.562 8.562 8.587 -0.025 RESID 37 (Q): N 118.142 118.142 119.001 -0.859 RESID 37 (Q): HA 3.970 3.970 4.185 -0.215 RESID 37 (Q): C 177.580 177.580 178.210 -0.630 RESID 37 (Q): CA 59.134 59.134 58.674 0.460 RESID 37 (Q): CB 28.534 28.534 28.238 0.296 RESID 37 (Q): H 8.958 8.958 8.362 0.596 RESID 38 (A): N 121.173 121.173 122.534 -1.361 RESID 38 (A): HA 4.409 4.409 4.253 0.156 RESID 38 (A): C 181.081 181.081 178.779 2.302 RESID 38 (A): CA 55.065 55.065 54.089 0.976 RESID 38 (A): CB 19.574 19.574 18.050 1.524 RESID 38 (A): H 8.233 8.233 8.118 0.115 RESID 39 (W): N 121.046 121.046 119.881 1.165 RESID 39 (W): HA 4.898 4.898 4.360 0.538 RESID 39 (W): C 176.886 176.886 177.474 -0.588 RESID 39 (W): CA 60.403 60.403 60.344 0.059 RESID 39 (W): CB 30.640 30.640 29.547 1.093 RESID 39 (W): H 8.891 8.891 7.785 1.106 RESID 40 (Q): N 117.010 117.010 115.646 1.364 RESID 40 (Q): HA 3.715 3.715 4.049 -0.334 RESID 40 (Q): C 179.512 179.512 177.904 1.608 RESID 40 (Q): CA 59.159 59.159 58.506 0.653 RESID 40 (Q): CB 27.821 27.821 28.306 -0.485 RESID 40 (Q): H 8.541 8.541 7.529 1.012 RESID 41 (D): N 120.036 120.036 121.498 -1.462 RESID 41 (D): HA 4.396 4.396 4.414 -0.018 RESID 41 (D): C 179.637 179.637 177.866 1.771 RESID 41 (D): CA 57.571 57.571 57.365 0.206 RESID 41 (D): CB 40.205 40.205 40.739 -0.534 RESID 41 (D): H 8.119 8.119 7.422 0.697 RESID 42 (W): N 123.295 123.295 121.574 1.721 RESID 42 (W): HA 3.992 3.992 4.244 -0.252 RESID 42 (W): C 176.559 176.559 177.749 -1.190 RESID 42 (W): CA 58.825 58.825 61.074 -2.249 RESID 42 (W): CB 30.101 30.101 29.160 0.941 RESID 42 (W): H 8.015 8.015 8.454 -0.439 RESID 43 (L): N 118.444 118.444 117.607 0.837 RESID 43 (L): HA 3.073 3.073 3.432 -0.359 RESID 43 (L): C 180.127 180.127 178.548 1.579 RESID 43 (L): CA 57.710 57.710 56.974 0.736 RESID 43 (L): CB 40.675 40.675 41.111 -0.437 RESID 43 (L): H 8.027 8.027 7.465 0.562 RESID 44 (K): N 117.577 117.577 118.946 -1.369 RESID 44 (K): HA 3.871 3.871 3.852 0.019 RESID 44 (K): C 179.010 179.010 178.995 0.015 RESID 44 (K): CA 59.496 59.496 59.062 0.433 RESID 44 (K): CB 32.301 32.301 31.666 0.635 RESID 44 (K): H 7.065 7.065 7.428 -0.363 RESID 45 (Q): N 120.755 120.755 117.852 2.903 RESID 45 (Q): HA 3.834 3.834 3.947 -0.113 RESID 45 (Q): C 177.807 177.807 178.057 -0.250 RESID 45 (Q): CA 57.760 57.760 58.523 -0.763 RESID 45 (Q): CB 27.623 27.623 27.695 -0.072 RESID 45 (Q): H 7.033 7.033 7.600 -0.567 RESID 46 (Q): N 120.768 120.768 120.262 0.506 RESID 46 (Q): HA 3.065 3.065 3.728 -0.663 RESID 46 (Q): C 177.167 177.167 178.422 -1.255 RESID 46 (Q): CA 59.136 59.136 59.399 -0.263 RESID 46 (Q): CB 28.416 28.416 28.289 0.127 RESID 46 (Q): H 8.346 8.346 7.439 0.907 RESID 47 (T): N 114.925 114.925 115.426 -0.501 RESID 47 (T): HA 3.690 3.690 3.972 -0.282 RESID 47 (T): C 175.615 175.615 176.251 -0.636 RESID 47 (T): CA 66.804 66.804 66.664 0.140 RESID 47 (T): CB 68.895 68.895 68.704 0.191 RESID 47 (T): H 7.629 7.629 7.443 0.186 RESID 48 (M): N 120.050 120.050 121.419 -1.369 RESID 48 (M): HA 4.117 4.117 4.137 -0.020 RESID 48 (M): C 177.928 177.928 178.495 -0.567 RESID 48 (M): CA 59.041 59.041 58.667 0.374 RESID 48 (M): CB 31.985 31.985 31.992 -0.007 RESID 48 (M): H 7.077 7.077 7.511 -0.434 RESID 49 (L): N 120.156 120.156 120.301 -0.145 RESID 49 (L): HA 3.991 3.991 4.185 -0.194 RESID 49 (L): C 180.284 180.284 179.588 0.696 RESID 49 (L): CA 58.157 58.157 58.299 -0.142 RESID 49 (L): CB 42.723 42.723 41.194 1.529 RESID 49 (L): H 7.982 7.982 8.788 -0.806 RESID 50 (I): N 119.987 119.987 119.983 0.004 RESID 50 (I): HA 3.487 3.487 3.495 -0.008 RESID 50 (I): C 178.074 178.074 177.759 0.315 RESID 50 (I): CA 65.734 65.734 65.619 0.115 RESID 50 (I): CB 38.622 38.622 37.546 1.076 RESID 50 (I): H 8.275 8.275 7.924 0.351 RESID 51 (N): N 117.331 117.331 116.932 0.399 RESID 51 (N): HA 4.493 4.493 4.396 0.097 RESID 51 (N): C 178.621 178.621 177.167 1.454 RESID 51 (N): CA 55.787 55.787 56.392 -0.605 RESID 51 (N): CB 38.273 38.273 38.773 -0.500 RESID 51 (N): H 7.902 7.902 8.288 -0.386 RESID 52 (E): N 120.128 120.128 120.524 -0.396 RESID 52 (E): HA 4.006 4.006 4.060 -0.054 RESID 52 (E): C 177.628 177.628 178.080 -0.452 RESID 52 (E): CA 59.034 59.034 59.142 -0.108 RESID 52 (E): CB 29.714 29.714 29.932 -0.218 RESID 52 (E): H 8.958 8.958 8.231 0.727 RESID 53 (N): N 112.872 112.872 116.272 -3.400 RESID 53 (N): HA 4.666 4.666 4.547 0.119 RESID 53 (N): C 173.022 173.022 175.298 -2.276 RESID 53 (N): CA 53.416 53.416 54.019 -0.603 RESID 53 (N): CB 38.938 38.938 38.772 0.166 RESID 53 (N): H 7.535 7.535 8.299 -0.764 RESID 54 (R): N 118.579 118.579 115.507 3.072 RESID 54 (R): HA 3.975 3.975 4.033 -0.058 RESID 54 (R): C 176.170 176.170 175.549 0.621 RESID 54 (R): CA 56.615 56.615 56.562 0.053 RESID 54 (R): CB 27.180 27.180 27.339 -0.159 RESID 54 (R): H 7.696 7.696 7.386 0.310 RESID 55 (L): N 116.705 116.705 117.886 -1.181 RESID 55 (L): HA 4.097 4.097 4.196 -0.099 RESID 55 (L): C 176.242 176.242 177.273 -1.031 RESID 55 (L): CA 55.099 55.099 54.116 0.983 RESID 55 (L): CB 42.694 42.694 42.777 -0.083 RESID 55 (L): H 7.927 7.927 7.542 0.385 RESID 56 (N): N 120.616 120.616 118.681 1.935 RESID 56 (N): HA 4.708 4.708 4.947 -0.239 RESID 56 (N): C 176.058 176.058 175.640 0.418 RESID 56 (N): CA 51.440 51.440 51.690 -0.250 RESID 56 (N): CB 38.554 38.554 38.250 0.304 RESID 56 (N): H 8.530 8.530 8.512 0.018 RESID 57 (M): N 121.659 121.659 123.645 -1.986 RESID 57 (M): HA 4.341 4.341 4.046 0.295 RESID 57 (M): C 176.694 176.694 177.810 -1.116 RESID 57 (M): CA 55.717 55.717 59.089 -3.372 RESID 57 (M): CB 30.266 30.266 32.480 -2.214 RESID 57 (M): H 8.628 8.628 8.649 -0.021 RESID 58 (A): N 120.515 120.515 121.136 -0.621 RESID 58 (A): HA 4.267 4.267 4.096 0.171 RESID 58 (A): C 177.625 177.625 177.918 -0.293 RESID 58 (A): CA 52.643 52.643 53.719 -1.076 RESID 58 (A): CB 18.667 18.667 18.731 -0.064 RESID 58 (A): H 7.988 7.988 8.034 -0.046 RESID 59 (D): N 121.926 121.926 116.482 5.444 RESID 59 (D): CA 50.871 50.871 51.591 -0.720 RESID 59 (D): CB 42.450 42.450 41.913 0.538 RESID 59 (D): H 8.024 8.024 7.778 0.246 RESID 60 (P): HA 4.186 4.186 4.364 -0.178 RESID 60 (P): C 179.232 179.232 177.831 1.401 RESID 60 (P): CA 65.347 65.347 64.292 1.055 RESID 60 (P): CB 32.399 32.399 32.305 0.094 RESID 61 (R): N 117.390 117.390 118.987 -1.597 RESID 61 (R): HA 4.107 4.107 4.173 -0.066 RESID 61 (R): C 179.817 179.817 178.117 1.700 RESID 61 (R): CA 59.098 59.098 58.888 0.210 RESID 61 (R): CB 29.670 29.670 28.955 0.715 RESID 61 (R): H 8.597 8.597 8.614 -0.017 RESID 62 (A): N 124.172 124.172 120.173 3.999 RESID 62 (A): HA 4.201 4.201 4.319 -0.118 RESID 62 (A): C 179.726 179.726 179.601 0.125 RESID 62 (A): CA 55.011 55.011 54.265 0.746 RESID 62 (A): CB 19.251 19.251 18.525 0.726 RESID 62 (A): H 7.597 7.597 7.617 -0.020 RESID 63 (R): N 116.483 116.483 118.044 -1.561 RESID 63 (R): HA 3.985 3.985 4.280 -0.295 RESID 63 (R): C 179.234 179.234 178.699 0.535 RESID 63 (R): CA 60.029 60.029 57.674 2.355 RESID 63 (R): CB 29.806 29.806 29.614 0.192 RESID 63 (R): H 7.640 7.640 7.797 -0.157 RESID 64 (Q): N 119.143 119.143 119.208 -0.065 RESID 64 (Q): HA 4.095 4.095 4.208 -0.113 RESID 64 (Q): C 178.261 178.261 177.814 0.447 RESID 64 (Q): CA 59.183 59.183 58.433 0.750 RESID 64 (Q): CB 28.266 28.266 29.038 -0.772 RESID 64 (Q): H 8.114 8.114 8.312 -0.198 RESID 65 (Y): N 121.413 121.413 119.563 1.850 RESID 65 (Y): HA 4.321 4.321 4.329 -0.008 RESID 65 (Y): C 180.478 180.478 177.668 2.810 RESID 65 (Y): CA 61.407 61.407 61.041 0.366 RESID 65 (Y): CB 37.831 37.831 38.777 -0.946 RESID 65 (Y): H 7.929 7.929 7.667 0.262 RESID 66 (L): N 119.499 119.499 120.164 -0.665 RESID 66 (L): HA 3.870 3.870 3.991 -0.121 RESID 66 (L): C 180.847 180.847 179.134 1.713 RESID 66 (L): CA 57.959 57.959 57.479 0.480 RESID 66 (L): CB 41.522 41.522 42.129 -0.607 RESID 66 (L): H 8.328 8.328 7.698 0.630 RESID 67 (M): N 122.316 122.316 116.437 5.879 RESID 67 (M): HA 4.100 4.100 4.287 -0.187 RESID 67 (M): C 178.402 178.402 177.804 0.598 RESID 67 (M): CA 59.693 59.693 57.244 2.449 RESID 67 (M): CB 32.202 32.202 31.365 0.837 RESID 67 (M): H 8.480 8.480 7.829 0.651 RESID 68 (K): N 120.460 120.460 117.500 2.960 RESID 68 (K): HA 4.160 4.160 4.245 -0.085 RESID 68 (K): C 179.963 179.963 179.082 0.881 RESID 68 (K): CA 58.857 58.857 58.103 0.754 RESID 68 (K): CB 31.276 31.276 31.909 -0.633 RESID 68 (K): H 8.024 8.024 7.410 0.614 RESID 69 (Q): N 117.834 117.834 117.998 -0.164 RESID 69 (Q): HA 3.858 3.858 4.272 -0.414 RESID 69 (Q): C 178.013 178.013 177.440 0.573 RESID 69 (Q): CA 58.097 58.097 57.930 0.167 RESID 69 (Q): CB 27.601 27.601 28.702 -1.101 RESID 69 (Q): H 8.281 8.281 7.969 0.312 RESID 70 (T): N 119.066 119.066 115.241 3.825 RESID 70 (T): HA 2.666 2.666 4.205 -1.539 RESID 70 (T): C 175.189 175.189 175.519 -0.330 RESID 70 (T): CA 66.732 66.732 65.291 1.441 RESID 70 (T): CB 68.451 68.451 68.701 -0.250 RESID 70 (T): H 8.245 8.245 7.662 0.583 RESID 71 (E): N 121.112 121.112 122.555 -1.443 RESID 71 (E): HA 3.873 3.873 3.968 -0.095 RESID 71 (E): C 177.903 177.903 178.758 -0.855 RESID 71 (E): CA 60.325 60.325 59.811 0.514 RESID 71 (E): CB 30.065 30.065 29.688 0.378 RESID 71 (E): H 7.872 7.872 7.850 0.022 RESID 72 (K): N 118.112 118.112 117.289 0.823 RESID 72 (K): HA 3.853 3.853 4.179 -0.326 RESID 72 (K): C 178.447 178.447 178.812 -0.365 RESID 72 (K): CA 59.199 59.199 57.896 1.303 RESID 72 (K): CB 32.705 32.705 31.526 1.179 RESID 72 (K): H 7.932 7.932 7.667 0.265 RESID 73 (Y): N 119.703 119.703 119.985 -0.282 RESID 73 (Y): HA 3.704 3.704 4.190 -0.486 RESID 73 (Y): C 176.953 176.953 177.111 -0.158 RESID 73 (Y): CA 61.540 61.540 61.197 0.343 RESID 73 (Y): CB 38.266 38.266 38.236 0.030 RESID 73 (Y): H 7.800 7.800 7.797 0.003 RESID 74 (F): N 111.749 111.749 118.000 -6.251 RESID 74 (F): HA 3.886 3.886 4.236 -0.350 RESID 74 (F): C 176.300 176.300 177.075 -0.775 RESID 74 (F): CA 61.784 61.784 58.474 3.310 RESID 74 (F): CB 39.690 39.690 39.768 -0.078 RESID 74 (F): H 7.139 7.139 7.420 -0.281 RESID 75 (F): N 114.845 114.845 116.755 -1.910 RESID 75 (F): HA 5.009 5.009 3.926 1.083 RESID 75 (F): C 176.448 176.448 176.833 -0.385 RESID 75 (F): CA 56.575 56.575 57.602 -1.027 RESID 75 (F): CB 40.353 40.353 38.258 2.095 RESID 75 (F): H 8.275 8.275 7.162 1.113 RESID 76 (G): N 109.977 109.977 106.184 3.793 RESID 76 (G): C 173.602 173.602 175.702 -2.100 RESID 76 (G): CA 45.375 45.375 45.927 -0.552 RESID 76 (G): H 7.836 7.836 7.810 0.026 RESID 77 (E): N 120.068 120.068 118.599 1.469 RESID 77 (E): HA 4.259 4.259 4.117 0.142 RESID 77 (E): C 176.925 176.925 176.867 0.058 RESID 77 (E): CA 56.647 56.647 57.748 -1.101 RESID 77 (E): CB 30.694 30.694 29.483 1.211 RESID 77 (E): H 8.445 8.445 8.324 0.121 RESID 78 (G): N 110.135 110.135 106.285 3.850 RESID 78 (G): C 174.241 174.241 172.862 1.379 RESID 78 (G): CA 45.368 45.368 44.304 1.064 RESID 78 (G): H 8.457 8.457 7.987 0.470 RESID 79 (A): N 123.773 123.773 122.188 1.585 RESID 79 (A): HA 4.208 4.208 4.645 -0.437 RESID 79 (A): C 177.657 177.657 174.891 2.766 RESID 79 (A): CA 52.782 52.782 51.692 1.090 RESID 79 (A): CB 19.145 19.145 20.855 -1.710 RESID 79 (A): H 8.195 8.195 7.506 0.689 RESID 80 (D): N 118.833 118.833 120.180 -1.347 RESID 80 (D): HA 4.473 4.473 4.557 -0.084 RESID 80 (D): C 176.374 176.374 175.682 0.692 RESID 80 (D): CA 54.383 54.383 53.865 0.518 RESID 80 (D): CB 40.940 40.940 41.239 -0.299 RESID 80 (D): H 8.347 8.347 8.336 0.011 RESID 81 (Q): N 120.376 120.376 121.463 -1.087 RESID 81 (Q): HA 4.225 4.225 4.327 -0.102 RESID 81 (Q): C 176.029 176.029 175.288 0.741 RESID 81 (Q): CA 55.969 55.969 56.171 -0.202 RESID 81 (Q): CB 29.242 29.242 29.608 -0.366 RESID 81 (Q): H 8.188 8.188 8.478 -0.290 RESID 82 (A): N 124.734 124.734 123.168 1.566 RESID 82 (A): HA 4.271 4.271 4.472 -0.201 RESID 82 (A): C 178.011 178.011 175.630 2.381 RESID 82 (A): CA 52.680 52.680 51.983 0.697 RESID 82 (A): CB 19.023 19.023 19.766 -0.743 RESID 82 (A): H 8.307 8.307 8.340 -0.033 RESID 83 (S): N 114.999 114.999 118.220 -3.221 RESID 83 (S): HA 4.368 4.368 4.703 -0.335 RESID 83 (S): C 175.141 175.141 173.366 1.775 RESID 83 (S): CA 58.843 58.843 58.319 0.524 RESID 83 (S): CB 63.849 63.849 64.037 -0.188 RESID 83 (S): H 8.269 8.269 8.511 -0.242 RESID 84 (G): N 110.722 110.722 111.566 -0.844 RESID 84 (G): C 173.457 173.457 172.757 0.700 RESID 84 (G): CA 45.168 45.168 45.556 -0.388 RESID 84 (G): H 8.324 8.324 8.336 -0.012 RESID 85 (Y): N 121.054 121.054 120.174 0.880 RESID 85 (Y): HA 4.395 4.395 4.550 -0.155 RESID 85 (Y): C 174.866 174.866 175.415 -0.549 RESID 85 (Y): CA 58.433 58.433 58.368 0.065 RESID 85 (Y): CB 38.856 38.856 39.266 -0.410 RESID 85 (Y): H 7.982 7.982 8.139 -0.157 RESID 86 (V): N 127.973 127.973 123.243 4.730 RESID 86 (V): CA 58.815 58.815 60.007 -1.192 RESID 86 (V): CB 33.360 33.360 33.743 -0.383 RESID 86 (V): H 7.734 7.734 7.479 0.255 RESID 88 (P): HA 4.320 4.320 4.337 -0.017 RESID 88 (P): C 176.654 176.654 175.756 0.898 RESID 88 (P): CA 62.735 62.735 62.740 -0.005 RESID 88 (P): CB 32.007 32.007 32.027 -0.020 RESID 89 (A): N 124.497 124.497 121.245 3.252 RESID 89 (A): HA 4.213 4.213 4.430 -0.217 RESID 89 (A): C 177.739 177.739 177.105 0.634 RESID 89 (A): CA 52.564 52.564 51.675 0.889 RESID 89 (A): CB 19.103 19.103 20.341 -1.238 RESID 89 (A): H 8.332 8.332 7.868 0.464 RESID 90 (Q): N 119.712 119.712 121.825 -2.113 RESID 90 (Q): HA 4.301 4.301 4.208 0.093 RESID 90 (Q): C 175.302 175.302 176.463 -1.161 RESID 90 (Q): CA 55.717 55.717 56.626 -0.909 RESID 90 (Q): CB 29.764 29.764 29.070 0.694 RESID 90 (Q): H 8.338 8.338 8.636 -0.298 N HA C CA CB H RESID 3 (R): 6.837 -0.221 0.317 0.738 -2.277 0.902 RESID 4 (M): 5.587 0.270 0.891 -1.581 -0.646 -0.126 RESID 5 (I): 0.322 0.020 0.938 -0.542 1.163 0.170 RESID 6 (H): 2.016 -0.696 -1.867 2.439 0.338 0.416 RESID 7 (C): 5.358 0.243 1.828 1.242 3.197 -0.336 RESID 8 (A): 2.947 0.603 1.639 0.659 1.889 1.585 RESID 9 (K): 5.460 ----- ----- -1.108 0.916 2.048 RESID 10 (L): ----- 0.134 1.232 -0.180 0.054 ----- RESID 11 (G): 3.786 ----- -0.352 2.199 ----- 0.264 RESID 12 (K): -5.537 -0.113 -0.380 -0.175 1.097 -0.908 RESID 13 (E): 0.957 0.325 0.441 -0.304 -0.367 -0.110 RESID 14 (A): -0.323 -0.114 0.052 0.905 1.230 0.392 RESID 15 (E): 1.118 -0.022 1.762 1.364 -0.228 0.026 RESID 16 (G): 3.331 ----- -0.262 1.389 ----- 1.101 RESID 17 (L): 0.403 0.097 0.741 -0.129 0.972 1.808 RESID 18 (D): -0.182 -0.267 2.113 2.916 1.158 1.403 RESID 19 (F): 0.008 ----- ----- 1.186 -0.389 0.601 RESID 21 (P): ----- -0.162 -1.922 -1.265 -0.976 ----- RESID 22 (L): 0.454 ----- ----- -3.340 5.412 -1.254 RESID 24 (G): -0.779 ----- 0.357 -0.102 ----- -0.078 RESID 25 (E): 1.981 -0.495 0.496 2.416 -0.646 0.742 RESID 26 (L): 0.006 -0.044 -0.152 0.404 -0.738 0.677 RESID 27 (G): -3.343 ----- 0.239 1.339 ----- -1.335 RESID 28 (K): 1.974 -0.447 -0.688 1.159 -0.131 -1.053 RESID 29 (R): 4.069 -0.582 ----- 2.220 0.331 0.645 RESID 30 (L): -2.198 -0.287 -1.064 0.025 -0.617 0.165 RESID 31 (Y): 0.268 -0.145 2.510 1.086 1.242 -0.293 RESID 32 (E): 2.627 0.085 2.241 2.684 1.865 0.363 RESID 33 (S): -5.474 0.389 -1.787 0.393 1.264 0.045 RESID 34 (V): -0.272 ----- ----- 0.650 0.450 0.359 RESID 35 (S): ----- -0.635 -0.174 1.441 1.769 ----- RESID 36 (K): -1.873 -0.187 1.041 2.558 0.196 -0.025 RESID 37 (Q): -0.859 -0.215 -0.630 0.460 0.296 0.596 RESID 38 (A): -1.361 0.156 2.302 0.976 1.524 0.115 RESID 39 (W): 1.165 0.538 -0.588 0.059 1.093 1.106 RESID 40 (Q): 1.364 -0.334 1.608 0.653 -0.485 1.012 RESID 41 (D): -1.462 -0.018 1.771 0.206 -0.534 0.697 RESID 42 (W): 1.721 -0.252 -1.190 -2.249 0.941 -0.439 RESID 43 (L): 0.837 -0.359 1.579 0.736 -0.437 0.562 RESID 44 (K): -1.369 0.019 0.015 0.433 0.635 -0.363 RESID 45 (Q): 2.903 -0.113 -0.250 -0.763 -0.072 -0.567 RESID 46 (Q): 0.506 -0.663 -1.255 -0.263 0.127 0.907 RESID 47 (T): -0.501 -0.282 -0.636 0.140 0.191 0.186 RESID 48 (M): -1.369 -0.020 -0.567 0.374 -0.007 -0.434 RESID 49 (L): -0.145 -0.194 0.696 -0.142 1.529 -0.806 RESID 50 (I): 0.004 -0.008 0.315 0.115 1.076 0.351 RESID 51 (N): 0.399 0.097 1.454 -0.605 -0.500 -0.386 RESID 52 (E): -0.396 -0.054 -0.452 -0.108 -0.218 0.727 RESID 53 (N): -3.400 0.119 -2.276 -0.603 0.166 -0.764 RESID 54 (R): 3.072 -0.058 0.621 0.053 -0.159 0.310 RESID 55 (L): -1.181 -0.099 -1.031 0.983 -0.083 0.385 RESID 56 (N): 1.935 -0.239 0.418 -0.250 0.304 0.018 RESID 57 (M): -1.986 0.295 -1.116 -3.372 -2.214 -0.021 RESID 58 (A): -0.621 0.171 -0.293 -1.076 -0.064 -0.046 RESID 59 (D): 5.444 ----- ----- -0.720 0.538 0.246 RESID 60 (P): ----- -0.178 1.401 1.055 0.094 ----- RESID 61 (R): -1.597 -0.066 1.700 0.210 0.715 -0.017 RESID 62 (A): 3.999 -0.118 0.125 0.746 0.726 -0.020 RESID 63 (R): -1.561 -0.295 0.535 2.355 0.192 -0.157 RESID 64 (Q): -0.065 -0.113 0.447 0.750 -0.772 -0.198 RESID 65 (Y): 1.850 -0.008 2.810 0.366 -0.946 0.262 RESID 66 (L): -0.665 -0.121 1.713 0.480 -0.607 0.630 RESID 67 (M): 5.879 -0.187 0.598 2.449 0.837 0.651 RESID 68 (K): 2.960 -0.085 0.881 0.754 -0.633 0.614 RESID 69 (Q): -0.164 -0.414 0.573 0.167 -1.101 0.312 RESID 70 (T): 3.825 -1.539 -0.330 1.441 -0.250 0.583 RESID 71 (E): -1.443 -0.095 -0.855 0.514 0.378 0.022 RESID 72 (K): 0.823 -0.326 -0.365 1.303 1.179 0.265 RESID 73 (Y): -0.282 -0.486 -0.158 0.343 0.030 0.003 RESID 74 (F): -6.251 -0.350 -0.775 3.310 -0.078 -0.281 RESID 75 (F): -1.910 1.083 -0.385 -1.027 2.095 1.113 RESID 76 (G): 3.793 ----- -2.100 -0.552 ----- 0.026 RESID 77 (E): 1.469 0.142 0.058 -1.101 1.211 0.121 RESID 78 (G): 3.850 ----- 1.379 1.064 ----- 0.470 RESID 79 (A): 1.585 -0.437 2.766 1.090 -1.710 0.689 RESID 80 (D): -1.347 -0.084 0.692 0.518 -0.299 0.011 RESID 81 (Q): -1.087 -0.102 0.741 -0.202 -0.366 -0.290 RESID 82 (A): 1.566 -0.201 2.381 0.697 -0.743 -0.033 RESID 83 (S): -3.221 -0.335 1.775 0.524 -0.188 -0.242 RESID 84 (G): -0.844 ----- 0.700 -0.388 ----- -0.012 RESID 85 (Y): 0.880 -0.155 -0.549 0.065 -0.410 -0.157 RESID 86 (V): 4.730 ----- ----- -1.192 -0.383 0.255 RESID 88 (P): ----- -0.017 0.898 -0.005 -0.020 ----- RESID 89 (A): 3.252 -0.217 0.634 0.889 -1.238 0.464 RESID 90 (Q): -2.113 0.093 -1.161 -0.909 0.694 -0.298 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 81 Average Difference: -0.637 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 84 Average Difference: 0.121 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 79 Average Difference: -0.327 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 86 Average Difference: -0.371 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 79 Average Difference: -0.249 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 81 Average Difference: -0.198 +/- 0.620 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.581 125.581 129.237 -3.656 RESID 2 (A): HA 4.204 4.204 4.267 -0.063 RESID 2 (A): C 176.764 176.764 177.462 -0.698 RESID 2 (A): CA 52.280 52.280 53.485 -1.205 RESID 2 (A): CB 19.494 19.494 19.486 0.008 RESID 2 (A): H 8.203 8.203 8.582 -0.379 RESID 3 (R): N 123.058 123.058 115.712 7.346 RESID 3 (R): HA 4.247 4.247 4.501 -0.254 RESID 3 (R): C 174.914 174.914 174.137 0.777 RESID 3 (R): CA 55.678 55.678 55.467 0.211 RESID 3 (R): CB 31.276 31.276 33.870 -2.595 RESID 3 (R): H 8.649 8.649 7.822 0.827 RESID 4 (M): N 125.010 125.010 119.590 5.420 RESID 4 (M): HA 4.966 4.966 4.855 0.111 RESID 4 (M): C 176.144 176.144 175.099 1.045 RESID 4 (M): CA 53.311 53.311 54.929 -1.618 RESID 4 (M): CB 32.120 32.120 33.145 -1.024 RESID 4 (M): H 8.427 8.427 8.597 -0.170 RESID 5 (I): N 117.850 117.850 117.816 0.034 RESID 5 (I): HA 4.623 4.623 4.603 0.020 RESID 5 (I): C 174.207 174.207 173.280 0.927 RESID 5 (I): CA 58.353 58.353 58.812 -0.459 RESID 5 (I): CB 42.910 42.910 41.750 1.160 RESID 5 (I): H 8.860 8.860 8.803 0.057 RESID 6 (H): N 120.378 120.378 118.130 2.248 RESID 6 (H): HA 4.301 4.301 5.023 -0.722 RESID 6 (H): C 173.087 173.087 174.964 -1.877 RESID 6 (H): CA 56.131 56.131 53.656 2.475 RESID 6 (H): CB 28.508 28.508 28.008 0.500 RESID 6 (H): H 8.506 8.506 8.106 0.400 RESID 7 (C): N 131.021 131.021 124.501 6.520 RESID 7 (C): HA 4.154 4.154 3.878 0.276 RESID 7 (C): C 177.621 177.621 175.312 2.309 RESID 7 (C): CA 61.346 61.346 60.480 0.866 RESID 7 (C): CB 31.004 31.004 29.023 1.981 RESID 7 (C): H 7.873 7.873 8.231 -0.358 RESID 8 (A): N 133.325 133.325 130.612 2.713 RESID 8 (A): HA 4.229 4.229 3.943 0.286 RESID 8 (A): C 178.608 178.608 176.738 1.870 RESID 8 (A): CA 54.478 54.478 52.882 1.596 RESID 8 (A): CB 19.264 19.264 17.622 1.642 RESID 8 (A): H 9.543 9.543 8.008 1.535 RESID 9 (K): N 122.128 122.128 116.950 5.178 RESID 9 (K): CA 56.353 56.353 57.277 -0.924 RESID 9 (K): CB 33.619 33.619 32.989 0.630 RESID 9 (K): H 9.739 9.739 7.475 2.264 RESID 10 (L): HA 4.194 4.194 4.543 -0.349 RESID 10 (L): C 178.870 178.870 176.966 1.904 RESID 10 (L): CA 55.934 55.934 55.233 0.701 RESID 10 (L): CB 42.693 42.693 44.010 -1.317 RESID 11 (G): N 107.385 107.385 104.715 2.670 RESID 11 (G): C 173.268 173.268 173.810 -0.542 RESID 11 (G): CA 46.756 46.756 44.945 1.811 RESID 11 (G): H 8.258 8.258 7.918 0.340 RESID 12 (K): N 112.456 112.456 119.024 -6.568 RESID 12 (K): HA 4.547 4.547 4.480 0.067 RESID 12 (K): C 173.822 173.822 174.678 -0.856 RESID 12 (K): CA 53.523 53.523 53.630 -0.107 RESID 12 (K): CB 35.156 35.156 34.553 0.603 RESID 12 (K): H 6.772 6.772 7.578 -0.806 RESID 13 (E): N 121.058 121.058 119.707 1.351 RESID 13 (E): HA 4.874 4.874 4.615 0.259 RESID 13 (E): C 176.290 176.290 175.667 0.623 RESID 13 (E): CA 56.291 56.291 56.134 0.157 RESID 13 (E): CB 29.827 29.827 30.429 -0.602 RESID 13 (E): H 8.402 8.402 8.503 -0.101 RESID 14 (A): N 127.978 127.978 127.569 0.409 RESID 14 (A): HA 4.514 4.514 4.687 -0.173 RESID 14 (A): C 175.156 175.156 175.564 -0.408 RESID 14 (A): CA 51.437 51.437 50.061 1.376 RESID 14 (A): CB 23.586 23.586 22.500 1.086 RESID 14 (A): H 9.330 9.330 8.850 0.480 RESID 15 (E): N 120.272 120.272 119.697 0.575 RESID 15 (E): HA 4.573 4.573 4.675 -0.102 RESID 15 (E): C 178.292 178.292 177.365 0.927 RESID 15 (E): CA 57.645 57.645 55.836 1.809 RESID 15 (E): CB 30.016 30.016 29.925 0.090 RESID 15 (E): H 8.560 8.560 8.517 0.043 RESID 16 (G): N 113.246 113.246 110.630 2.616 RESID 16 (G): C 172.877 172.877 174.331 -1.454 RESID 16 (G): CA 44.636 44.636 44.424 0.212 RESID 16 (G): H 9.236 9.236 8.109 1.127 RESID 17 (L): N 120.058 120.058 121.355 -1.297 RESID 17 (L): HA 3.960 3.960 4.178 -0.218 RESID 17 (L): C 177.457 177.457 176.572 0.885 RESID 17 (L): CA 55.375 55.375 55.124 0.251 RESID 17 (L): CB 43.355 43.355 42.508 0.847 RESID 17 (L): H 9.482 9.482 7.832 1.650 RESID 18 (D): N 118.600 118.600 118.504 0.096 RESID 18 (D): HA 4.531 4.531 4.809 -0.278 RESID 18 (D): C 175.929 175.929 174.987 0.942 RESID 18 (D): CA 56.544 56.544 53.389 3.155 RESID 18 (D): CB 41.655 41.655 41.741 -0.086 RESID 18 (D): H 8.848 8.848 8.214 0.634 RESID 19 (F): N 113.195 113.195 118.494 -5.299 RESID 19 (F): CA 55.070 55.070 56.111 -1.042 RESID 19 (F): CB 38.588 38.588 40.562 -1.974 RESID 19 (F): H 7.108 7.108 7.568 -0.460 RESID 21 (P): HA 4.357 4.357 4.499 -0.142 RESID 21 (P): C 174.627 174.627 175.919 -1.292 RESID 21 (P): CA 63.914 63.914 64.400 -0.486 RESID 21 (P): CB 31.431 31.431 32.968 -1.537 RESID 22 (L): N 117.643 117.643 116.484 1.159 RESID 22 (L): CA 51.462 51.462 51.340 0.122 RESID 22 (L): CB 46.011 46.011 45.136 0.875 RESID 22 (L): H 6.788 6.788 7.368 -0.580 RESID 24 (G): N 105.443 105.443 112.030 -6.587 RESID 24 (G): C 175.297 175.297 174.607 0.690 RESID 24 (G): CA 45.381 45.381 45.601 -0.220 RESID 24 (G): H 8.367 8.367 7.671 0.696 RESID 25 (E): N 122.031 122.031 119.521 2.510 RESID 25 (E): HA 3.887 3.887 4.413 -0.526 RESID 25 (E): C 179.015 179.015 177.638 1.377 RESID 25 (E): CA 59.283 59.283 58.046 1.237 RESID 25 (E): CB 29.176 29.176 29.596 -0.420 RESID 25 (E): H 8.737 8.737 8.732 0.005 RESID 26 (L): N 120.531 120.531 120.747 -0.216 RESID 26 (L): HA 4.104 4.104 4.176 -0.072 RESID 26 (L): C 178.836 178.836 178.852 -0.016 RESID 26 (L): CA 57.981 57.981 57.076 0.905 RESID 26 (L): CB 40.939 40.939 41.540 -0.601 RESID 26 (L): H 8.852 8.852 7.875 0.977 RESID 27 (G): N 102.599 102.599 107.592 -4.993 RESID 27 (G): C 175.874 175.874 175.445 0.429 RESID 27 (G): CA 48.024 48.024 47.159 0.865 RESID 27 (G): H 6.894 6.894 8.648 -1.754 RESID 28 (K): N 122.738 122.738 120.464 2.274 RESID 28 (K): HA 3.914 3.914 4.218 -0.304 RESID 28 (K): C 177.965 177.965 178.148 -0.183 RESID 28 (K): CA 59.844 59.844 58.753 1.091 RESID 28 (K): CB 32.169 32.169 32.438 -0.269 RESID 28 (K): H 7.449 7.449 7.606 -0.157 RESID 29 (R): N 119.988 119.988 115.098 4.890 RESID 29 (R): HA 3.998 3.998 4.415 -0.417 RESID 29 (R): CA 59.876 59.876 56.719 3.157 RESID 29 (R): CB 30.829 30.829 30.533 0.296 RESID 29 (R): H 8.194 8.194 7.688 0.506 RESID 30 (L): N 119.547 119.547 120.119 -0.572 RESID 30 (L): HA 3.849 3.849 4.225 -0.376 RESID 30 (L): C 177.351 177.351 179.467 -2.116 RESID 30 (L): CA 58.068 58.068 57.191 0.877 RESID 30 (L): CB 41.547 41.547 41.779 -0.232 RESID 30 (L): H 8.333 8.333 7.757 0.576 RESID 31 (Y): N 118.033 118.033 118.039 -0.006 RESID 31 (Y): HA 3.895 3.895 4.183 -0.288 RESID 31 (Y): C 178.434 178.434 176.499 1.935 RESID 31 (Y): CA 61.391 61.391 60.550 0.841 RESID 31 (Y): CB 39.083 39.083 37.550 1.533 RESID 31 (Y): H 8.106 8.106 7.799 0.307 RESID 32 (E): N 117.126 117.126 115.129 1.997 RESID 32 (E): HA 3.926 3.926 3.874 0.052 RESID 32 (E): C 178.370 178.370 176.091 2.279 RESID 32 (E): CA 58.603 58.603 56.868 1.734 RESID 32 (E): CB 30.580 30.580 29.359 1.221 RESID 32 (E): H 8.260 8.260 7.920 0.340 RESID 33 (S): N 108.887 108.887 112.362 -3.475 RESID 33 (S): HA 4.910 4.910 4.425 0.485 RESID 33 (S): C 171.776 171.776 173.390 -1.614 RESID 33 (S): CA 60.399 60.399 58.050 2.349 RESID 33 (S): CB 67.057 67.057 65.518 1.539 RESID 33 (S): H 7.553 7.553 7.951 -0.398 RESID 34 (V): N 120.097 120.097 121.100 -1.003 RESID 34 (V): CA 61.287 61.287 61.479 -0.192 RESID 34 (V): CB 34.048 34.048 34.073 -0.025 RESID 34 (V): H 8.396 8.396 7.792 0.604 RESID 35 (S): HA 4.107 4.107 5.125 -1.018 RESID 35 (S): C 174.321 174.321 174.335 -0.014 RESID 35 (S): CA 58.771 58.771 56.505 2.266 RESID 35 (S): CB 66.899 66.899 65.864 1.035 RESID 36 (K): N 119.115 119.115 121.657 -2.542 RESID 36 (K): HA 4.016 4.016 4.013 0.003 RESID 36 (K): C 179.407 179.407 177.646 1.761 RESID 36 (K): CA 60.728 60.728 59.313 1.415 RESID 36 (K): CB 32.746 32.746 32.532 0.214 RESID 36 (K): H 8.562 8.562 8.496 0.066 RESID 37 (Q): N 118.142 118.142 117.800 0.342 RESID 37 (Q): HA 3.970 3.970 4.308 -0.338 RESID 37 (Q): C 177.580 177.580 178.009 -0.429 RESID 37 (Q): CA 59.134 59.134 58.248 0.886 RESID 37 (Q): CB 28.534 28.534 28.526 0.008 RESID 37 (Q): H 8.958 8.958 7.997 0.961 RESID 38 (A): N 121.173 121.173 123.151 -1.978 RESID 38 (A): HA 4.409 4.409 4.203 0.206 RESID 38 (A): C 181.081 181.081 179.035 2.046 RESID 38 (A): CA 55.065 55.065 54.271 0.794 RESID 38 (A): CB 19.574 19.574 18.005 1.569 RESID 38 (A): H 8.233 8.233 8.058 0.175 RESID 39 (W): N 121.046 121.046 120.021 1.025 RESID 39 (W): HA 4.898 4.898 4.320 0.578 RESID 39 (W): C 176.886 176.886 177.675 -0.789 RESID 39 (W): CA 60.403 60.403 60.619 -0.216 RESID 39 (W): CB 30.640 30.640 29.534 1.106 RESID 39 (W): H 8.891 8.891 8.011 0.880 RESID 40 (Q): N 117.010 117.010 115.902 1.108 RESID 40 (Q): HA 3.715 3.715 3.954 -0.239 RESID 40 (Q): C 179.512 179.512 177.749 1.763 RESID 40 (Q): CA 59.159 59.159 58.716 0.443 RESID 40 (Q): CB 27.821 27.821 28.552 -0.731 RESID 40 (Q): H 8.541 8.541 7.673 0.868 RESID 41 (D): N 120.036 120.036 120.993 -0.957 RESID 41 (D): HA 4.396 4.396 4.340 0.056 RESID 41 (D): C 179.637 179.637 177.743 1.894 RESID 41 (D): CA 57.571 57.571 57.270 0.301 RESID 41 (D): CB 40.205 40.205 40.788 -0.583 RESID 41 (D): H 8.119 8.119 7.873 0.246 RESID 42 (W): N 123.295 123.295 119.410 3.885 RESID 42 (W): HA 3.992 3.992 4.348 -0.356 RESID 42 (W): C 176.559 176.559 177.305 -0.746 RESID 42 (W): CA 58.825 58.825 59.355 -0.530 RESID 42 (W): CB 30.101 30.101 29.933 0.168 RESID 42 (W): H 8.015 8.015 8.238 -0.223 RESID 43 (L): N 118.444 118.444 117.664 0.780 RESID 43 (L): HA 3.073 3.073 3.967 -0.894 RESID 43 (L): C 180.127 180.127 179.011 1.116 RESID 43 (L): CA 57.710 57.710 55.886 1.824 RESID 43 (L): CB 40.675 40.675 41.381 -0.706 RESID 43 (L): H 8.027 8.027 7.484 0.543 RESID 44 (K): N 117.577 117.577 120.764 -3.187 RESID 44 (K): HA 3.871 3.871 3.909 -0.038 RESID 44 (K): C 179.010 179.010 178.888 0.122 RESID 44 (K): CA 59.496 59.496 59.419 0.077 RESID 44 (K): CB 32.301 32.301 32.023 0.278 RESID 44 (K): H 7.065 7.065 7.508 -0.443 RESID 45 (Q): N 120.755 120.755 117.793 2.962 RESID 45 (Q): HA 3.834 3.834 3.953 -0.119 RESID 45 (Q): C 177.807 177.807 178.026 -0.219 RESID 45 (Q): CA 57.760 57.760 58.799 -1.039 RESID 45 (Q): CB 27.623 27.623 27.486 0.137 RESID 45 (Q): H 7.033 7.033 7.670 -0.637 RESID 46 (Q): N 120.768 120.768 119.629 1.139 RESID 46 (Q): HA 3.065 3.065 3.644 -0.579 RESID 46 (Q): C 177.167 177.167 178.234 -1.067 RESID 46 (Q): CA 59.136 59.136 59.117 0.019 RESID 46 (Q): CB 28.416 28.416 28.074 0.342 RESID 46 (Q): H 8.346 8.346 7.482 0.864 RESID 47 (T): N 114.925 114.925 114.960 -0.035 RESID 47 (T): HA 3.690 3.690 4.084 -0.394 RESID 47 (T): C 175.615 175.615 176.103 -0.488 RESID 47 (T): CA 66.804 66.804 66.023 0.781 RESID 47 (T): CB 68.895 68.895 68.524 0.371 RESID 47 (T): H 7.629 7.629 7.394 0.235 RESID 48 (M): N 120.050 120.050 121.541 -1.491 RESID 48 (M): HA 4.117 4.117 4.123 -0.006 RESID 48 (M): C 177.928 177.928 178.433 -0.505 RESID 48 (M): CA 59.041 59.041 58.225 0.816 RESID 48 (M): CB 31.985 31.985 31.982 0.003 RESID 48 (M): H 7.077 7.077 7.833 -0.756 RESID 49 (L): N 120.156 120.156 119.760 0.396 RESID 49 (L): HA 3.991 3.991 4.198 -0.207 RESID 49 (L): C 180.284 180.284 179.642 0.642 RESID 49 (L): CA 58.157 58.157 58.009 0.148 RESID 49 (L): CB 42.723 42.723 41.228 1.495 RESID 49 (L): H 7.982 7.982 8.595 -0.613 RESID 50 (I): N 119.987 119.987 119.626 0.361 RESID 50 (I): HA 3.487 3.487 3.528 -0.041 RESID 50 (I): C 178.074 178.074 177.726 0.348 RESID 50 (I): CA 65.734 65.734 65.495 0.239 RESID 50 (I): CB 38.622 38.622 37.544 1.078 RESID 50 (I): H 8.275 8.275 7.594 0.681 RESID 51 (N): N 117.331 117.331 116.173 1.158 RESID 51 (N): HA 4.493 4.493 4.510 -0.017 RESID 51 (N): C 178.621 178.621 176.294 2.327 RESID 51 (N): CA 55.787 55.787 55.823 -0.036 RESID 51 (N): CB 38.273 38.273 39.170 -0.897 RESID 51 (N): H 7.902 7.902 8.130 -0.228 RESID 52 (E): N 120.128 120.128 118.577 1.551 RESID 52 (E): HA 4.006 4.006 4.207 -0.201 RESID 52 (E): C 177.628 177.628 177.436 0.192 RESID 52 (E): CA 59.034 59.034 58.376 0.658 RESID 52 (E): CB 29.714 29.714 29.956 -0.242 RESID 52 (E): H 8.958 8.958 7.998 0.960 RESID 53 (N): N 112.872 112.872 114.737 -1.865 RESID 53 (N): HA 4.666 4.666 4.817 -0.151 RESID 53 (N): C 173.022 173.022 174.207 -1.185 RESID 53 (N): CA 53.416 53.416 53.365 0.051 RESID 53 (N): CB 38.938 38.938 40.073 -1.135 RESID 53 (N): H 7.535 7.535 8.063 -0.528 RESID 54 (R): N 118.579 118.579 116.686 1.893 RESID 54 (R): HA 3.975 3.975 4.050 -0.075 RESID 54 (R): C 176.170 176.170 175.617 0.553 RESID 54 (R): CA 56.615 56.615 56.714 -0.099 RESID 54 (R): CB 27.180 27.180 26.943 0.237 RESID 54 (R): H 7.696 7.696 7.656 0.040 RESID 55 (L): N 116.705 116.705 118.977 -2.272 RESID 55 (L): HA 4.097 4.097 4.135 -0.038 RESID 55 (L): C 176.242 176.242 177.653 -1.411 RESID 55 (L): CA 55.099 55.099 55.042 0.057 RESID 55 (L): CB 42.694 42.694 42.305 0.389 RESID 55 (L): H 7.927 7.927 7.636 0.291 RESID 56 (N): N 120.616 120.616 118.521 2.095 RESID 56 (N): HA 4.708 4.708 4.906 -0.198 RESID 56 (N): C 176.058 176.058 175.913 0.145 RESID 56 (N): CA 51.440 51.440 51.969 -0.529 RESID 56 (N): CB 38.554 38.554 38.303 0.251 RESID 56 (N): H 8.530 8.530 8.441 0.089 RESID 57 (M): N 121.659 121.659 122.544 -0.885 RESID 57 (M): HA 4.341 4.341 4.048 0.293 RESID 57 (M): C 176.694 176.694 177.714 -1.020 RESID 57 (M): CA 55.717 55.717 58.734 -3.017 RESID 57 (M): CB 30.266 30.266 32.506 -2.240 RESID 57 (M): H 8.628 8.628 8.530 0.098 RESID 58 (A): N 120.515 120.515 120.335 0.180 RESID 58 (A): HA 4.267 4.267 4.122 0.145 RESID 58 (A): C 177.625 177.625 177.820 -0.195 RESID 58 (A): CA 52.643 52.643 53.670 -1.027 RESID 58 (A): CB 18.667 18.667 18.718 -0.051 RESID 58 (A): H 7.988 7.988 7.996 -0.008 RESID 59 (D): N 121.926 121.926 116.403 5.523 RESID 59 (D): CA 50.871 50.871 51.390 -0.519 RESID 59 (D): CB 42.450 42.450 41.597 0.853 RESID 59 (D): H 8.024 8.024 7.803 0.221 RESID 60 (P): HA 4.186 4.186 4.334 -0.148 RESID 60 (P): C 179.232 179.232 178.348 0.884 RESID 60 (P): CA 65.347 65.347 64.489 0.858 RESID 60 (P): CB 32.399 32.399 32.585 -0.186 RESID 61 (R): N 117.390 117.390 119.497 -2.107 RESID 61 (R): HA 4.107 4.107 4.021 0.086 RESID 61 (R): C 179.817 179.817 178.249 1.568 RESID 61 (R): CA 59.098 59.098 59.723 -0.625 RESID 61 (R): CB 29.670 29.670 28.957 0.713 RESID 61 (R): H 8.597 8.597 8.457 0.140 RESID 62 (A): N 124.172 124.172 120.187 3.985 RESID 62 (A): HA 4.201 4.201 4.173 0.028 RESID 62 (A): C 179.726 179.726 179.939 -0.213 RESID 62 (A): CA 55.011 55.011 54.760 0.251 RESID 62 (A): CB 19.251 19.251 18.453 0.798 RESID 62 (A): H 7.597 7.597 7.836 -0.239 RESID 63 (R): N 116.483 116.483 116.593 -0.110 RESID 63 (R): HA 3.985 3.985 4.267 -0.282 RESID 63 (R): C 179.234 179.234 178.554 0.680 RESID 63 (R): CA 60.029 60.029 58.590 1.440 RESID 63 (R): CB 29.806 29.806 30.350 -0.544 RESID 63 (R): H 7.640 7.640 7.923 -0.283 RESID 64 (Q): N 119.143 119.143 119.591 -0.448 RESID 64 (Q): HA 4.095 4.095 4.193 -0.098 RESID 64 (Q): C 178.261 178.261 177.082 1.179 RESID 64 (Q): CA 59.183 59.183 58.370 0.813 RESID 64 (Q): CB 28.266 28.266 29.257 -0.991 RESID 64 (Q): H 8.114 8.114 8.058 0.056 RESID 65 (Y): N 121.413 121.413 119.042 2.371 RESID 65 (Y): HA 4.321 4.321 4.491 -0.170 RESID 65 (Y): C 180.478 180.478 176.005 4.473 RESID 65 (Y): CA 61.407 61.407 60.246 1.161 RESID 65 (Y): CB 37.831 37.831 39.483 -1.651 RESID 65 (Y): H 7.929 7.929 7.903 0.026 RESID 66 (L): N 119.499 119.499 116.246 3.253 RESID 66 (L): HA 3.870 3.870 3.980 -0.110 RESID 66 (L): C 180.847 180.847 178.756 2.091 RESID 66 (L): CA 57.959 57.959 56.374 1.585 RESID 66 (L): CB 41.522 41.522 41.547 -0.025 RESID 66 (L): H 8.328 8.328 7.529 0.799 RESID 67 (M): N 122.316 122.316 119.255 3.061 RESID 67 (M): HA 4.100 4.100 4.233 -0.133 RESID 67 (M): C 178.402 178.402 177.652 0.750 RESID 67 (M): CA 59.693 59.693 58.996 0.697 RESID 67 (M): CB 32.202 32.202 32.286 -0.084 RESID 67 (M): H 8.480 8.480 7.721 0.759 RESID 68 (K): N 120.460 120.460 117.467 2.993 RESID 68 (K): HA 4.160 4.160 3.990 0.170 RESID 68 (K): C 179.963 179.963 178.986 0.977 RESID 68 (K): CA 58.857 58.857 59.050 -0.194 RESID 68 (K): CB 31.276 31.276 31.696 -0.420 RESID 68 (K): H 8.024 8.024 7.738 0.286 RESID 69 (Q): N 117.834 117.834 117.886 -0.052 RESID 69 (Q): HA 3.858 3.858 4.200 -0.342 RESID 69 (Q): C 178.013 178.013 177.011 1.002 RESID 69 (Q): CA 58.097 58.097 58.169 -0.072 RESID 69 (Q): CB 27.601 27.601 28.862 -1.261 RESID 69 (Q): H 8.281 8.281 7.949 0.332 RESID 70 (T): N 119.066 119.066 115.275 3.791 RESID 70 (T): HA 2.666 2.666 4.302 -1.636 RESID 70 (T): C 175.189 175.189 175.765 -0.576 RESID 70 (T): CA 66.732 66.732 65.253 1.479 RESID 70 (T): CB 68.451 68.451 69.338 -0.887 RESID 70 (T): H 8.245 8.245 7.601 0.644 RESID 71 (E): N 121.112 121.112 122.310 -1.198 RESID 71 (E): HA 3.873 3.873 4.168 -0.295 RESID 71 (E): C 177.903 177.903 178.753 -0.850 RESID 71 (E): CA 60.325 60.325 59.553 0.772 RESID 71 (E): CB 30.065 30.065 29.679 0.386 RESID 71 (E): H 7.872 7.872 8.034 -0.162 RESID 72 (K): N 118.112 118.112 117.817 0.295 RESID 72 (K): HA 3.853 3.853 4.077 -0.224 RESID 72 (K): C 178.447 178.447 178.789 -0.342 RESID 72 (K): CA 59.199 59.199 58.858 0.341 RESID 72 (K): CB 32.705 32.705 31.893 0.812 RESID 72 (K): H 7.932 7.932 7.602 0.330 RESID 73 (Y): N 119.703 119.703 120.273 -0.570 RESID 73 (Y): HA 3.704 3.704 4.274 -0.570 RESID 73 (Y): C 176.953 176.953 177.369 -0.416 RESID 73 (Y): CA 61.540 61.540 61.295 0.244 RESID 73 (Y): CB 38.266 38.266 38.494 -0.228 RESID 73 (Y): H 7.800 7.800 7.793 0.007 RESID 74 (F): N 111.749 111.749 118.368 -6.619 RESID 74 (F): HA 3.886 3.886 4.287 -0.401 RESID 74 (F): C 176.300 176.300 177.601 -1.301 RESID 74 (F): CA 61.784 61.784 59.133 2.651 RESID 74 (F): CB 39.690 39.690 39.791 -0.101 RESID 74 (F): H 7.139 7.139 7.973 -0.834 RESID 75 (F): N 114.845 114.845 118.572 -3.727 RESID 75 (F): HA 5.009 5.009 4.040 0.969 RESID 75 (F): C 176.448 176.448 176.453 -0.005 RESID 75 (F): CA 56.575 56.575 59.655 -3.080 RESID 75 (F): CB 40.353 40.353 38.450 1.903 RESID 75 (F): H 8.275 8.275 8.105 0.170 RESID 76 (G): N 109.977 109.977 108.136 1.841 RESID 76 (G): C 173.602 173.602 174.360 -0.758 RESID 76 (G): CA 45.375 45.375 45.474 -0.099 RESID 76 (G): H 7.836 7.836 7.674 0.162 RESID 77 (E): N 120.068 120.068 122.159 -2.091 RESID 77 (E): HA 4.259 4.259 3.921 0.338 RESID 77 (E): C 176.925 176.925 177.690 -0.765 RESID 77 (E): CA 56.647 56.647 57.325 -0.678 RESID 77 (E): CB 30.694 30.694 29.644 1.050 RESID 77 (E): H 8.445 8.445 8.224 0.221 RESID 78 (G): N 110.135 110.135 109.404 0.731 RESID 78 (G): C 174.241 174.241 173.062 1.179 RESID 78 (G): CA 45.368 45.368 44.922 0.446 RESID 78 (G): H 8.457 8.457 7.819 0.638 RESID 79 (A): N 123.773 123.773 126.926 -3.153 RESID 79 (A): HA 4.208 4.208 4.504 -0.296 RESID 79 (A): C 177.657 177.657 175.168 2.489 RESID 79 (A): CA 52.782 52.782 51.297 1.485 RESID 79 (A): CB 19.145 19.145 20.907 -1.762 RESID 79 (A): H 8.195 8.195 7.637 0.558 RESID 80 (D): N 118.833 118.833 121.180 -2.347 RESID 80 (D): HA 4.473 4.473 4.740 -0.267 RESID 80 (D): C 176.374 176.374 175.376 0.998 RESID 80 (D): CA 54.383 54.383 53.772 0.612 RESID 80 (D): CB 40.940 40.940 44.580 -3.640 RESID 80 (D): H 8.347 8.347 8.401 -0.054 RESID 81 (Q): N 120.376 120.376 119.205 1.171 RESID 81 (Q): HA 4.225 4.225 4.527 -0.302 RESID 81 (Q): C 176.029 176.029 174.578 1.451 RESID 81 (Q): CA 55.969 55.969 54.627 1.343 RESID 81 (Q): CB 29.242 29.242 28.551 0.691 RESID 81 (Q): H 8.188 8.188 8.422 -0.234 RESID 82 (A): N 124.734 124.734 126.191 -1.457 RESID 82 (A): HA 4.271 4.271 4.163 0.107 RESID 82 (A): C 178.011 178.011 177.109 0.902 RESID 82 (A): CA 52.680 52.680 52.575 0.105 RESID 82 (A): CB 19.023 19.023 18.470 0.553 RESID 82 (A): H 8.307 8.307 8.227 0.080 RESID 83 (S): N 114.999 114.999 117.630 -2.631 RESID 83 (S): HA 4.368 4.368 4.525 -0.157 RESID 83 (S): C 175.141 175.141 173.710 1.431 RESID 83 (S): CA 58.843 58.843 58.488 0.355 RESID 83 (S): CB 63.849 63.849 64.712 -0.863 RESID 83 (S): H 8.269 8.269 8.604 -0.335 RESID 84 (G): N 110.722 110.722 112.217 -1.495 RESID 84 (G): C 173.457 173.457 172.435 1.022 RESID 84 (G): CA 45.168 45.168 44.704 0.464 RESID 84 (G): H 8.324 8.324 8.377 -0.053 RESID 85 (Y): N 121.054 121.054 121.376 -0.322 RESID 85 (Y): HA 4.395 4.395 4.775 -0.380 RESID 85 (Y): C 174.866 174.866 175.033 -0.167 RESID 85 (Y): CA 58.433 58.433 57.463 0.970 RESID 85 (Y): CB 38.856 38.856 40.853 -1.998 RESID 85 (Y): H 7.982 7.982 8.060 -0.078 RESID 86 (V): N 127.973 127.973 119.341 8.632 RESID 86 (V): CA 58.815 58.815 62.184 -3.369 RESID 86 (V): CB 33.360 33.360 30.682 2.678 RESID 86 (V): H 7.734 7.734 8.794 -1.060 RESID 88 (P): HA 4.320 4.320 4.467 -0.147 RESID 88 (P): C 176.654 176.654 175.875 0.779 RESID 88 (P): CA 62.735 62.735 62.992 -0.257 RESID 88 (P): CB 32.007 32.007 32.605 -0.598 RESID 89 (A): N 124.497 124.497 120.133 4.364 RESID 89 (A): HA 4.213 4.213 4.428 -0.215 RESID 89 (A): C 177.739 177.739 176.090 1.649 RESID 89 (A): CA 52.564 52.564 51.807 0.757 RESID 89 (A): CB 19.103 19.103 20.213 -1.110 RESID 89 (A): H 8.332 8.332 7.979 0.353 RESID 90 (Q): N 119.712 119.712 119.808 -0.096 RESID 90 (Q): HA 4.301 4.301 4.629 -0.328 RESID 90 (Q): C 175.302 175.302 175.788 -0.486 RESID 90 (Q): CA 55.717 55.717 55.625 0.092 RESID 90 (Q): CB 29.764 29.764 30.482 -0.718 RESID 90 (Q): H 8.338 8.338 8.452 -0.114 N HA C CA CB H RESID 3 (R): 7.346 -0.254 0.777 0.211 -2.595 0.827 RESID 4 (M): 5.420 0.111 1.045 -1.618 -1.024 -0.170 RESID 5 (I): 0.034 0.020 0.927 -0.459 1.160 0.057 RESID 6 (H): 2.248 -0.722 -1.877 2.475 0.500 0.400 RESID 7 (C): 6.520 0.276 2.309 0.866 1.981 -0.358 RESID 8 (A): 2.713 0.286 1.870 1.596 1.642 1.535 RESID 9 (K): 5.178 ----- ----- -0.924 0.630 2.264 RESID 10 (L): ----- -0.349 1.904 0.701 -1.317 ----- RESID 11 (G): 2.670 ----- -0.542 1.811 ----- 0.340 RESID 12 (K): -6.568 0.067 -0.856 -0.107 0.603 -0.806 RESID 13 (E): 1.351 0.259 0.623 0.157 -0.602 -0.101 RESID 14 (A): 0.409 -0.173 -0.408 1.376 1.086 0.480 RESID 15 (E): 0.575 -0.102 0.927 1.809 0.090 0.043 RESID 16 (G): 2.616 ----- -1.454 0.212 ----- 1.127 RESID 17 (L): -1.297 -0.218 0.885 0.251 0.847 1.650 RESID 18 (D): 0.096 -0.278 0.942 3.155 -0.086 0.634 RESID 19 (F): -5.299 ----- ----- -1.042 -1.974 -0.460 RESID 21 (P): ----- -0.142 -1.292 -0.486 -1.537 ----- RESID 22 (L): 1.159 ----- ----- 0.122 0.875 -0.580 RESID 24 (G): -6.587 ----- 0.690 -0.220 ----- 0.696 RESID 25 (E): 2.510 -0.526 1.377 1.237 -0.420 0.005 RESID 26 (L): -0.216 -0.072 -0.016 0.905 -0.601 0.977 RESID 27 (G): -4.993 ----- 0.429 0.865 ----- -1.754 RESID 28 (K): 2.274 -0.304 -0.183 1.091 -0.269 -0.157 RESID 29 (R): 4.890 -0.417 ----- 3.157 0.296 0.506 RESID 30 (L): -0.572 -0.376 -2.116 0.877 -0.232 0.576 RESID 31 (Y): -0.006 -0.288 1.935 0.841 1.533 0.307 RESID 32 (E): 1.997 0.052 2.279 1.734 1.221 0.340 RESID 33 (S): -3.475 0.485 -1.614 2.349 1.539 -0.398 RESID 34 (V): -1.003 ----- ----- -0.192 -0.025 0.604 RESID 35 (S): ----- -1.018 -0.014 2.266 1.035 ----- RESID 36 (K): -2.542 0.003 1.761 1.415 0.214 0.066 RESID 37 (Q): 0.342 -0.338 -0.429 0.886 0.008 0.961 RESID 38 (A): -1.978 0.206 2.046 0.794 1.569 0.175 RESID 39 (W): 1.025 0.578 -0.789 -0.216 1.106 0.880 RESID 40 (Q): 1.108 -0.239 1.763 0.443 -0.731 0.868 RESID 41 (D): -0.957 0.056 1.894 0.301 -0.583 0.246 RESID 42 (W): 3.885 -0.356 -0.746 -0.530 0.168 -0.223 RESID 43 (L): 0.780 -0.894 1.116 1.824 -0.706 0.543 RESID 44 (K): -3.187 -0.038 0.122 0.077 0.278 -0.443 RESID 45 (Q): 2.962 -0.119 -0.219 -1.039 0.137 -0.637 RESID 46 (Q): 1.139 -0.579 -1.067 0.019 0.342 0.864 RESID 47 (T): -0.035 -0.394 -0.488 0.781 0.371 0.235 RESID 48 (M): -1.491 -0.006 -0.505 0.816 0.003 -0.756 RESID 49 (L): 0.396 -0.207 0.642 0.148 1.495 -0.613 RESID 50 (I): 0.361 -0.041 0.348 0.239 1.078 0.681 RESID 51 (N): 1.158 -0.017 2.327 -0.036 -0.897 -0.228 RESID 52 (E): 1.551 -0.201 0.192 0.658 -0.242 0.960 RESID 53 (N): -1.865 -0.151 -1.185 0.051 -1.135 -0.528 RESID 54 (R): 1.893 -0.075 0.553 -0.099 0.237 0.040 RESID 55 (L): -2.272 -0.038 -1.411 0.057 0.389 0.291 RESID 56 (N): 2.095 -0.198 0.145 -0.529 0.251 0.089 RESID 57 (M): -0.885 0.293 -1.020 -3.017 -2.240 0.098 RESID 58 (A): 0.180 0.145 -0.195 -1.027 -0.051 -0.008 RESID 59 (D): 5.523 ----- ----- -0.519 0.853 0.221 RESID 60 (P): ----- -0.148 0.884 0.858 -0.186 ----- RESID 61 (R): -2.107 0.086 1.568 -0.625 0.713 0.140 RESID 62 (A): 3.985 0.028 -0.213 0.251 0.798 -0.239 RESID 63 (R): -0.110 -0.282 0.680 1.440 -0.544 -0.283 RESID 64 (Q): -0.448 -0.098 1.179 0.813 -0.991 0.056 RESID 65 (Y): 2.371 -0.170 4.473 1.161 -1.651 0.026 RESID 66 (L): 3.253 -0.110 2.091 1.585 -0.025 0.799 RESID 67 (M): 3.061 -0.133 0.750 0.697 -0.084 0.759 RESID 68 (K): 2.993 0.170 0.977 -0.194 -0.420 0.286 RESID 69 (Q): -0.052 -0.342 1.002 -0.072 -1.261 0.332 RESID 70 (T): 3.791 -1.636 -0.576 1.479 -0.887 0.644 RESID 71 (E): -1.198 -0.295 -0.850 0.772 0.386 -0.162 RESID 72 (K): 0.295 -0.224 -0.342 0.341 0.812 0.330 RESID 73 (Y): -0.570 -0.570 -0.416 0.244 -0.228 0.007 RESID 74 (F): -6.619 -0.401 -1.301 2.651 -0.101 -0.834 RESID 75 (F): -3.727 0.969 -0.005 -3.080 1.903 0.170 RESID 76 (G): 1.841 ----- -0.758 -0.099 ----- 0.162 RESID 77 (E): -2.091 0.338 -0.765 -0.678 1.050 0.221 RESID 78 (G): 0.731 ----- 1.179 0.446 ----- 0.638 RESID 79 (A): -3.153 -0.296 2.489 1.485 -1.762 0.558 RESID 80 (D): -2.347 -0.267 0.998 0.612 -3.640 -0.054 RESID 81 (Q): 1.171 -0.302 1.451 1.343 0.691 -0.234 RESID 82 (A): -1.457 0.107 0.902 0.105 0.553 0.080 RESID 83 (S): -2.631 -0.157 1.431 0.355 -0.863 -0.335 RESID 84 (G): -1.495 ----- 1.022 0.464 ----- -0.053 RESID 85 (Y): -0.322 -0.380 -0.167 0.970 -1.998 -0.078 RESID 86 (V): 8.632 ----- ----- -3.369 2.678 -1.060 RESID 88 (P): ----- -0.147 0.779 -0.257 -0.598 ----- RESID 89 (A): 4.364 -0.215 1.649 0.757 -1.110 0.353 RESID 90 (Q): -0.096 -0.328 -0.486 0.092 -0.718 -0.114 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 81 Average Difference: -0.415 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 84 Average Difference: 0.136 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.278 ppm Count: 79 Average Difference: -0.409 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 86 Average Difference: -0.417 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 79 Average Difference: 0.015 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 81 Average Difference: -0.174 +/- 0.614 ppm