For BMRB entry 18801: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.473 -0.004 RESID 2 (P): CA 60.249 60.249 63.053 -2.804 RESID 2 (P): CB 29.536 29.536 31.827 -2.291 RESID 3 (S): N 116.356 116.356 120.394 -4.038 RESID 3 (S): HA 4.457 4.457 4.584 -0.127 RESID 3 (S): CA 55.255 55.255 57.858 -2.603 RESID 3 (S): CB 61.066 61.066 63.631 -2.565 RESID 3 (S): H 8.502 8.502 8.383 0.119 RESID 4 (N): N 120.863 120.863 122.493 -1.630 RESID 4 (N): HA 4.696 4.696 4.682 0.014 RESID 4 (N): C 180.499 180.499 174.393 6.106 RESID 4 (N): CA 50.736 50.736 54.183 -3.447 RESID 4 (N): CB 35.801 35.801 39.775 -3.974 RESID 4 (N): H 8.463 8.463 8.660 -0.197 RESID 5 (K): N 119.444 119.444 116.285 3.159 RESID 5 (K): HA 5.096 5.096 5.170 -0.074 RESID 5 (K): C 179.306 179.306 174.591 4.715 RESID 5 (K): CA 51.949 51.949 54.515 -2.566 RESID 5 (K): CB 32.641 32.641 36.244 -3.603 RESID 5 (K): H 7.965 7.965 7.569 0.396 RESID 6 (I): N 115.941 115.941 113.804 2.137 RESID 6 (I): HA 4.561 4.561 3.650 0.911 RESID 6 (I): C 183.130 183.130 174.282 8.848 RESID 6 (I): CA 56.718 56.718 59.305 -2.587 RESID 6 (I): CB 39.704 39.704 42.049 -2.345 RESID 6 (I): H 8.133 8.133 7.905 0.228 RESID 7 (K): N 122.265 122.265 123.746 -1.481 RESID 7 (K): HA 4.755 4.755 4.759 -0.004 RESID 7 (K): C 177.364 177.364 176.903 0.461 RESID 7 (K): CA 51.228 51.228 57.364 -6.136 RESID 7 (K): CB 31.186 31.186 33.213 -2.027 RESID 7 (K): H 8.155 8.155 8.386 -0.231 RESID 8 (C): N 118.452 118.452 121.608 -3.156 RESID 8 (C): HA 5.755 5.755 5.577 0.178 RESID 8 (C): C 181.803 181.803 172.839 8.964 RESID 8 (C): CA 53.600 53.600 56.680 -3.080 RESID 8 (C): CB 30.585 30.585 30.670 -0.085 RESID 8 (C): H 7.243 7.243 8.763 -1.520 RESID 9 (S): N 115.559 115.559 115.168 0.391 RESID 9 (S): HA 5.777 5.777 5.513 0.264 RESID 9 (S): C 181.609 181.609 173.302 8.307 RESID 9 (S): CA 53.256 53.256 56.584 -3.328 RESID 9 (S): CB 64.431 64.431 65.993 -1.562 RESID 9 (S): H 9.148 9.148 8.530 0.618 RESID 10 (H): N 119.227 119.227 113.457 5.770 RESID 10 (H): HA 6.491 6.491 5.250 1.241 RESID 10 (H): CA 51.244 51.244 55.977 -4.733 RESID 10 (H): CB 34.648 34.648 32.129 2.519 RESID 10 (H): H 9.626 9.626 8.860 0.766 RESID 11 (I): N 121.859 121.859 121.497 0.362 RESID 11 (I): HA 3.408 3.408 4.315 -0.907 RESID 11 (I): C 182.235 182.235 174.150 8.085 RESID 11 (I): CA 58.608 58.608 59.976 -1.368 RESID 11 (I): CB 38.557 38.557 41.691 -3.134 RESID 11 (I): H 8.978 8.978 8.884 0.094 RESID 12 (L): N 128.789 128.789 128.016 0.773 RESID 12 (L): HA 5.048 5.048 5.470 -0.422 RESID 12 (L): C 180.111 180.111 176.586 3.525 RESID 12 (L): CA 49.529 49.529 52.974 -3.445 RESID 12 (L): CB 42.274 42.274 43.334 -1.060 RESID 12 (L): H 7.659 7.659 8.013 -0.354 RESID 13 (V): N 117.652 117.652 118.402 -0.750 RESID 13 (V): HA 4.923 4.923 4.701 0.222 RESID 13 (V): C 178.956 178.956 175.334 3.622 RESID 13 (V): CA 56.356 56.356 59.970 -3.614 RESID 13 (V): CB 32.245 32.245 34.921 -2.676 RESID 13 (V): H 8.916 8.916 7.778 1.138 RESID 14 (S): N 115.236 115.236 114.783 0.453 RESID 14 (S): HA 4.591 4.591 4.770 -0.179 RESID 14 (S): C 179.440 179.440 174.421 5.019 RESID 14 (S): CA 58.302 58.302 58.978 -0.676 RESID 14 (S): CB 61.585 61.585 64.764 -3.179 RESID 14 (S): H 8.799 8.799 8.583 0.216 RESID 15 (K): N 117.100 117.100 120.837 -3.737 RESID 15 (K): HA 4.813 4.813 4.852 -0.039 RESID 15 (K): C 178.183 178.183 176.258 1.925 RESID 15 (K): CA 51.798 51.798 55.333 -3.534 RESID 15 (K): CB 32.956 32.956 34.866 -1.910 RESID 15 (K): H 7.749 7.749 7.955 -0.206 RESID 16 (Q): N 126.339 126.339 123.783 2.556 RESID 16 (Q): HA 2.545 2.545 3.346 -0.801 RESID 16 (Q): C 176.604 176.604 177.801 -1.197 RESID 16 (Q): CA 56.439 56.439 58.630 -2.191 RESID 16 (Q): CB 24.764 24.764 27.999 -3.235 RESID 16 (Q): H 8.810 8.810 9.184 -0.374 RESID 17 (S): N 112.691 112.691 113.910 -1.219 RESID 17 (S): HA 3.841 3.841 4.136 -0.295 RESID 17 (S): C 176.880 176.880 175.605 1.275 RESID 17 (S): CA 58.169 58.169 60.492 -2.323 RESID 17 (S): CB 58.144 58.144 62.629 -4.485 RESID 17 (S): H 8.637 8.637 8.440 0.197 RESID 18 (E): N 122.640 122.640 119.983 2.657 RESID 18 (E): HA 4.044 4.044 4.249 -0.205 RESID 18 (E): C 176.035 176.035 177.412 -1.377 RESID 18 (E): CA 55.051 55.051 58.197 -3.146 RESID 18 (E): CB 26.903 26.903 30.205 -3.302 RESID 18 (E): H 6.560 6.560 7.580 -1.020 RESID 19 (A): N 122.963 122.963 122.010 0.953 RESID 19 (A): HA 3.805 3.805 4.077 -0.272 RESID 19 (A): C 175.728 175.728 179.846 -4.118 RESID 19 (A): CA 51.950 51.950 55.104 -3.154 RESID 19 (A): CB 14.490 14.490 18.817 -4.327 RESID 19 (A): H 7.435 7.435 7.570 -0.135 RESID 20 (L): N 117.683 117.683 119.139 -1.456 RESID 20 (L): HA 3.901 3.901 4.051 -0.150 RESID 20 (L): C 174.983 174.983 178.753 -3.770 RESID 20 (L): CA 55.009 55.009 57.044 -2.035 RESID 20 (L): CB 38.841 38.841 41.026 -2.185 RESID 20 (L): H 8.204 8.204 8.469 -0.265 RESID 21 (A): N 122.191 122.191 121.759 0.432 RESID 21 (A): HA 4.144 4.144 4.105 0.039 RESID 21 (A): C 173.510 173.510 179.480 -5.970 RESID 21 (A): CA 52.086 52.086 54.550 -2.464 RESID 21 (A): CB 14.862 14.862 17.981 -3.119 RESID 21 (A): H 7.432 7.432 7.862 -0.430 RESID 22 (I): N 120.079 120.079 118.624 1.455 RESID 22 (I): HA 3.403 3.403 3.807 -0.404 RESID 22 (I): C 177.128 177.128 177.681 -0.553 RESID 22 (I): CA 62.278 62.278 63.458 -1.180 RESID 22 (I): CB 34.307 34.307 37.148 -2.841 RESID 22 (I): H 7.649 7.649 7.674 -0.025 RESID 23 (M): N 118.682 118.682 116.327 2.355 RESID 23 (M): HA 4.260 4.260 4.531 -0.271 RESID 23 (M): C 175.086 175.086 177.027 -1.941 RESID 23 (M): CA 54.737 54.737 57.784 -3.047 RESID 23 (M): CB 27.240 27.240 33.065 -5.825 RESID 23 (M): H 8.008 8.008 7.708 0.300 RESID 24 (E): N 118.261 118.261 118.828 -0.567 RESID 24 (E): HA 4.005 4.005 4.228 -0.223 RESID 24 (E): C 175.157 175.157 178.130 -2.973 RESID 24 (E): CA 56.463 56.463 58.253 -1.790 RESID 24 (E): CB 26.251 26.251 29.844 -3.593 RESID 24 (E): H 7.527 7.527 7.745 -0.218 RESID 25 (K): N 121.138 121.138 119.940 1.198 RESID 25 (K): HA 4.009 4.009 4.099 -0.090 RESID 25 (K): C 174.603 174.603 179.134 -4.531 RESID 25 (K): CA 56.861 56.861 58.436 -1.575 RESID 25 (K): CB 29.809 29.809 32.275 -2.466 RESID 25 (K): H 7.645 7.645 8.142 -0.497 RESID 26 (L): N 121.410 121.410 118.875 2.535 RESID 26 (L): HA 4.181 4.181 4.030 0.151 RESID 26 (L): C 172.921 172.921 179.283 -6.362 RESID 26 (L): CA 54.907 54.907 57.290 -2.383 RESID 26 (L): CB 38.505 38.505 41.476 -2.971 RESID 26 (L): H 8.617 8.617 7.704 0.913 RESID 27 (K): N 121.975 121.975 119.743 2.232 RESID 27 (K): HA 4.023 4.023 4.044 -0.021 RESID 27 (K): C 176.493 176.493 177.595 -1.102 RESID 27 (K): CA 56.612 56.612 58.522 -1.910 RESID 27 (K): CB 29.258 29.258 31.959 -2.701 RESID 27 (K): H 8.239 8.239 7.834 0.405 RESID 28 (S): N 113.123 113.123 111.825 1.298 RESID 28 (S): HA 4.472 4.472 4.430 0.042 RESID 28 (S): C 180.378 180.378 174.948 5.430 RESID 28 (S): CA 56.232 56.232 58.770 -2.538 RESID 28 (S): CB 60.798 60.798 64.202 -3.404 RESID 28 (S): H 7.620 7.620 7.973 -0.353 RESID 29 (G): N 107.497 107.497 108.965 -1.468 RESID 29 (G): C 179.552 179.552 173.858 5.694 RESID 29 (G): CA 42.048 42.048 44.704 -2.656 RESID 29 (G): H 7.667 7.667 7.886 -0.219 RESID 30 (E): N 121.320 121.320 119.331 1.989 RESID 30 (E): HA 4.223 4.223 4.548 -0.325 RESID 30 (E): C 178.900 178.900 175.441 3.459 RESID 30 (E): CA 54.202 54.202 55.124 -0.923 RESID 30 (E): CB 27.081 27.081 31.304 -4.223 RESID 30 (E): H 7.690 7.690 7.773 -0.083 RESID 31 (K): N 122.239 122.239 120.322 1.917 RESID 31 (K): HA 4.231 4.231 4.686 -0.455 RESID 31 (K): C 177.152 177.152 177.011 0.141 RESID 31 (K): CA 53.334 53.334 54.343 -1.009 RESID 31 (K): CB 30.136 30.136 33.523 -3.387 RESID 31 (K): H 8.793 8.793 8.322 0.471 RESID 32 (F): N 126.167 126.167 126.676 -0.509 RESID 32 (F): HA 3.635 3.635 4.230 -0.595 RESID 32 (F): C 177.437 177.437 177.241 0.196 RESID 32 (F): CA 60.082 60.082 62.089 -2.007 RESID 32 (F): CB 37.526 37.526 39.498 -1.972 RESID 32 (F): H 9.002 9.002 9.213 -0.211 RESID 33 (G): N 103.648 103.648 106.428 -2.780 RESID 33 (G): C 179.280 179.280 175.709 3.571 RESID 33 (G): CA 44.159 44.159 46.735 -2.576 RESID 33 (G): H 9.168 9.168 8.751 0.417 RESID 34 (K): N 120.972 120.972 120.873 0.099 RESID 34 (K): HA 3.970 3.970 4.098 -0.128 RESID 34 (K): C 176.326 176.326 177.493 -1.167 RESID 34 (K): CA 56.242 56.242 58.438 -2.196 RESID 34 (K): CB 30.335 30.335 32.411 -2.076 RESID 34 (K): H 6.642 6.642 7.694 -1.052 RESID 35 (L): N 118.154 118.154 116.177 1.977 RESID 35 (L): HA 3.903 3.903 4.482 -0.579 RESID 35 (L): C 175.872 175.872 177.632 -1.760 RESID 35 (L): CA 54.492 54.492 55.447 -0.955 RESID 35 (L): CB 38.770 38.770 42.829 -4.059 RESID 35 (L): H 7.425 7.425 7.617 -0.192 RESID 36 (A): N 120.438 120.438 122.834 -2.396 RESID 36 (A): HA 3.690 3.690 3.951 -0.261 RESID 36 (A): C 176.117 176.117 178.800 -2.683 RESID 36 (A): CA 52.574 52.574 54.906 -2.332 RESID 36 (A): CB 14.731 14.731 18.288 -3.557 RESID 36 (A): H 8.229 8.229 7.747 0.482 RESID 37 (K): N 116.463 116.463 114.766 1.697 RESID 37 (K): HA 4.047 4.047 4.440 -0.393 RESID 37 (K): C 175.232 175.232 176.431 -1.199 RESID 37 (K): CA 56.418 56.418 57.188 -0.770 RESID 37 (K): CB 29.957 29.957 32.689 -2.732 RESID 37 (K): H 7.568 7.568 7.816 -0.248 RESID 38 (E): N 115.319 115.319 117.854 -2.535 RESID 38 (E): HA 4.034 4.034 4.425 -0.391 RESID 38 (E): C 176.423 176.423 177.370 -0.947 RESID 38 (E): CA 55.769 55.769 56.748 -0.979 RESID 38 (E): CB 28.289 28.289 30.547 -2.258 RESID 38 (E): H 7.766 7.766 7.522 0.244 RESID 39 (L): N 114.689 114.689 120.519 -5.830 RESID 39 (L): HA 4.495 4.495 4.050 0.445 RESID 39 (L): C 177.452 177.452 177.831 -0.379 RESID 39 (L): CA 52.045 52.045 56.848 -4.803 RESID 39 (L): CB 41.820 41.820 42.290 -0.470 RESID 39 (L): H 8.214 8.214 8.000 0.214 RESID 40 (S): N 110.112 110.112 113.248 -3.136 RESID 40 (S): HA 4.617 4.617 4.407 0.210 RESID 40 (S): C 177.179 177.179 175.654 1.525 RESID 40 (S): CA 54.102 54.102 59.377 -5.275 RESID 40 (S): CB 62.559 62.559 62.587 -0.028 RESID 40 (S): H 7.848 7.848 7.498 0.350 RESID 41 (I): N 119.941 119.941 119.639 0.302 RESID 41 (I): HA 4.370 4.370 4.047 0.323 RESID 41 (I): C 178.010 178.010 175.741 2.269 RESID 41 (I): CA 58.878 58.878 62.006 -3.128 RESID 41 (I): CB 34.345 34.345 38.217 -3.872 RESID 41 (I): H 9.126 9.126 8.174 0.952 RESID 42 (D): N 120.547 120.547 120.850 -0.303 RESID 42 (D): HA 4.833 4.833 4.490 0.343 RESID 42 (D): C 179.215 179.215 176.947 2.268 RESID 42 (D): CA 49.318 49.318 54.089 -4.771 RESID 42 (D): CB 37.216 37.216 41.097 -3.881 RESID 42 (D): H 7.476 7.476 7.949 -0.473 RESID 43 (S): N 122.805 122.805 122.356 0.449 RESID 43 (S): HA 4.115 4.115 4.165 -0.050 RESID 43 (S): C 178.349 178.349 175.941 2.408 RESID 43 (S): CA 58.425 58.425 60.988 -2.563 RESID 43 (S): CB 59.904 59.904 63.289 -3.385 RESID 43 (S): H 8.215 8.215 8.549 -0.334 RESID 44 (G): N 107.974 107.974 106.993 0.981 RESID 44 (G): C 179.677 179.677 173.309 6.368 RESID 44 (G): CA 43.811 43.811 45.245 -1.434 RESID 44 (G): H 8.384 8.384 8.307 0.077 RESID 45 (S): N 110.539 110.539 116.022 -5.483 RESID 45 (S): HA 4.493 4.493 4.511 -0.018 RESID 45 (S): C 176.530 176.530 174.815 1.715 RESID 45 (S): CA 56.718 56.718 59.323 -2.605 RESID 45 (S): CB 62.291 62.291 64.532 -2.241 RESID 45 (S): H 7.177 7.177 7.519 -0.342 RESID 46 (A): N 132.579 132.579 125.854 6.725 RESID 46 (A): HA 3.738 3.738 4.476 -0.738 RESID 46 (A): C 175.404 175.404 178.801 -3.397 RESID 46 (A): CA 54.187 54.187 54.655 -0.468 RESID 46 (A): CB 15.937 15.937 18.663 -2.726 RESID 46 (A): H 8.726 8.726 7.928 0.798 RESID 47 (K): N 111.990 111.990 116.713 -4.723 RESID 47 (K): HA 4.107 4.107 4.224 -0.117 RESID 47 (K): C 177.450 177.450 176.750 0.700 RESID 47 (K): CA 55.109 55.109 57.612 -2.503 RESID 47 (K): CB 28.849 28.849 32.711 -3.862 RESID 47 (K): H 7.668 7.668 8.241 -0.573 RESID 48 (K): N 118.900 118.900 116.766 2.134 RESID 48 (K): HA 4.603 4.603 4.537 0.066 RESID 48 (K): C 177.786 177.786 175.655 2.131 RESID 48 (K): CA 51.514 51.514 54.874 -3.360 RESID 48 (K): CB 28.458 28.458 31.831 -3.373 RESID 48 (K): H 7.382 7.382 7.566 -0.184 RESID 49 (N): N 115.995 115.995 117.715 -1.720 RESID 49 (N): HA 4.258 4.258 4.303 -0.045 RESID 49 (N): C 180.354 180.354 175.746 4.608 RESID 49 (N): CA 52.414 52.414 54.565 -2.151 RESID 49 (N): CB 33.322 33.322 37.519 -4.197 RESID 49 (N): H 8.021 8.021 8.254 -0.233 RESID 50 (G): N 104.621 104.621 102.059 2.562 RESID 50 (G): C 180.665 180.665 173.467 7.198 RESID 50 (G): CA 42.533 42.533 45.835 -3.302 RESID 50 (G): H 8.512 8.512 8.828 -0.316 RESID 51 (N): N 118.054 118.054 119.179 -1.125 RESID 51 (N): HA 4.799 4.799 4.752 0.047 RESID 51 (N): C 179.848 179.848 175.974 3.874 RESID 51 (N): CA 52.093 52.093 51.814 0.279 RESID 51 (N): CB 35.797 35.797 38.623 -2.825 RESID 51 (N): H 7.146 7.146 8.085 -0.939 RESID 52 (L): N 126.673 126.673 122.827 3.846 RESID 52 (L): HA 4.320 4.320 4.682 -0.362 RESID 52 (L): C 176.682 176.682 177.156 -0.474 RESID 52 (L): CA 51.441 51.441 53.718 -2.277 RESID 52 (L): CB 40.462 40.462 41.397 -0.935 RESID 52 (L): H 8.607 8.607 8.235 0.372 RESID 53 (G): N 108.525 108.525 106.904 1.621 RESID 53 (G): C 182.708 182.708 173.786 8.922 RESID 53 (G): CA 41.602 41.602 45.344 -3.742 RESID 53 (G): H 8.121 8.121 7.684 0.437 RESID 54 (Y): N 114.992 114.992 121.707 -6.715 RESID 54 (Y): HA 5.182 5.182 5.116 0.066 RESID 54 (Y): C 176.195 176.195 176.165 0.030 RESID 54 (Y): CA 55.026 55.026 58.105 -3.079 RESID 54 (Y): CB 37.395 37.395 39.587 -2.192 RESID 54 (Y): H 8.187 8.187 8.484 -0.297 RESID 55 (F): N 118.041 118.041 122.807 -4.766 RESID 55 (F): HA 5.103 5.103 4.986 0.117 RESID 55 (F): C 181.875 181.875 173.339 8.536 RESID 55 (F): CA 52.925 52.925 56.306 -3.381 RESID 55 (F): CB 38.167 38.167 41.417 -3.250 RESID 55 (F): H 9.093 9.093 8.710 0.383 RESID 56 (T): N 109.577 109.577 107.716 1.861 RESID 56 (T): HA 5.267 5.267 4.040 1.227 RESID 56 (T): C 178.403 178.403 173.414 4.989 RESID 56 (T): CA 56.522 56.522 59.699 -3.177 RESID 56 (T): CB 69.673 69.673 71.172 -1.499 RESID 56 (T): H 7.949 7.949 7.842 0.107 RESID 57 (K): N 121.639 121.639 121.500 0.139 RESID 57 (K): HA 3.995 3.995 4.222 -0.227 RESID 57 (K): C 176.706 176.706 176.867 -0.161 RESID 57 (K): CA 55.695 55.695 57.484 -1.789 RESID 57 (K): CB 29.384 29.384 31.766 -2.382 RESID 57 (K): H 8.703 8.703 8.697 0.006 RESID 58 (G): N 114.416 114.416 112.513 1.903 RESID 58 (G): C 180.079 180.079 174.893 5.186 RESID 58 (G): CA 42.359 42.359 45.120 -2.761 RESID 58 (G): H 10.495 10.495 8.733 1.762 RESID 59 (M): N 118.231 118.231 118.062 0.169 RESID 59 (M): HA 4.366 4.366 4.586 -0.220 RESID 59 (M): C 178.798 178.798 175.816 2.982 RESID 59 (M): CA 55.129 55.129 55.769 -0.640 RESID 59 (M): CB 32.196 32.196 33.347 -1.151 RESID 59 (M): H 7.681 7.681 8.112 -0.431 RESID 60 (M): N 118.667 118.667 117.900 0.767 RESID 60 (M): HA 4.629 4.629 4.824 -0.195 RESID 60 (M): C 178.834 178.834 175.146 3.688 RESID 60 (M): CA 49.108 49.108 53.886 -4.778 RESID 60 (M): CB 30.952 30.952 34.917 -3.965 RESID 60 (M): H 8.905 8.905 7.554 1.351 RESID 61 (V): N 114.198 114.198 116.295 -2.097 RESID 61 (V): HA 4.156 4.156 4.460 -0.304 RESID 61 (V): C 176.731 176.731 176.551 0.180 RESID 61 (V): CA 59.365 59.365 60.214 -0.849 RESID 61 (V): CB 29.681 29.681 33.504 -3.823 RESID 61 (V): H 8.062 8.062 8.108 -0.046 RESID 62 (K): N 124.862 124.862 123.597 1.265 RESID 62 (K): HA 4.149 4.149 4.145 0.004 RESID 62 (K): CA 58.246 58.246 60.147 -1.901 RESID 62 (K): CB 27.150 27.150 31.122 -3.972 RESID 62 (K): H 8.736 8.736 8.860 -0.124 RESID 63 (P): HA 4.398 4.398 4.490 -0.092 RESID 63 (P): C 174.841 174.841 175.372 -0.531 RESID 63 (P): CA 62.928 62.928 63.423 -0.495 RESID 63 (P): CB 28.227 28.227 29.295 -1.068 RESID 64 (F): N 115.340 115.340 119.800 -4.460 RESID 64 (F): HA 3.634 3.634 4.377 -0.743 RESID 64 (F): C 178.782 178.782 174.391 4.391 RESID 64 (F): CA 57.693 57.693 59.889 -2.196 RESID 64 (F): CB 37.274 37.274 40.513 -3.239 RESID 64 (F): H 6.870 6.870 8.196 -1.326 RESID 65 (E): N 120.356 120.356 120.539 -0.183 RESID 65 (E): HA 3.952 3.952 4.093 -0.141 RESID 65 (E): C 177.209 177.209 177.943 -0.734 RESID 65 (E): CA 57.784 57.784 59.623 -1.839 RESID 65 (E): CB 28.089 28.089 30.189 -2.100 RESID 65 (E): H 8.429 8.429 8.409 0.020 RESID 66 (D): N 117.560 117.560 120.791 -3.231 RESID 66 (D): HA 4.303 4.303 4.228 0.075 RESID 66 (D): C 176.337 176.337 176.816 -0.479 RESID 66 (D): CA 54.027 54.027 56.872 -2.845 RESID 66 (D): CB 37.522 37.522 40.699 -3.177 RESID 66 (D): H 8.925 8.925 7.631 1.294 RESID 67 (A): N 117.959 117.959 118.517 -0.558 RESID 67 (A): HA 4.125 4.125 4.316 -0.191 RESID 67 (A): C 174.155 174.155 176.595 -2.440 RESID 67 (A): CA 51.107 51.107 51.230 -0.123 RESID 67 (A): CB 17.222 17.222 17.568 -0.346 RESID 67 (A): H 6.805 6.805 7.960 -1.155 RESID 68 (A): N 120.884 120.884 120.815 0.069 RESID 68 (A): HA 3.673 3.673 3.960 -0.287 RESID 68 (A): C 175.535 175.535 176.939 -1.404 RESID 68 (A): CA 52.324 52.324 52.874 -0.550 RESID 68 (A): CB 15.955 15.955 20.271 -4.316 RESID 68 (A): H 8.836 8.836 6.839 1.997 RESID 69 (F): N 110.173 110.173 111.325 -1.152 RESID 69 (F): HA 4.002 4.002 4.859 -0.857 RESID 69 (F): C 178.751 178.751 175.969 2.782 RESID 69 (F): CA 58.480 58.480 56.080 2.400 RESID 69 (F): CB 34.828 34.828 39.414 -4.586 RESID 69 (F): H 8.087 8.087 6.732 1.355 RESID 70 (K): N 116.963 116.963 120.508 -3.545 RESID 70 (K): HA 4.378 4.378 4.343 0.035 RESID 70 (K): C 177.534 177.534 176.816 0.718 RESID 70 (K): CA 53.602 53.602 57.323 -3.721 RESID 70 (K): CB 31.105 31.105 32.233 -1.128 RESID 70 (K): H 6.997 6.997 8.199 -1.202 RESID 71 (L): N 118.952 118.952 119.136 -0.184 RESID 71 (L): HA 4.194 4.194 4.279 -0.085 RESID 71 (L): C 176.388 176.388 177.296 -0.908 RESID 71 (L): CA 51.970 51.970 54.440 -2.470 RESID 71 (L): CB 39.942 39.942 42.645 -2.703 RESID 71 (L): H 6.933 6.933 7.547 -0.614 RESID 72 (Q): N 121.738 121.738 119.142 2.596 RESID 72 (Q): HA 4.320 4.320 4.382 -0.062 RESID 72 (Q): C 177.973 177.973 175.519 2.454 RESID 72 (Q): CA 51.222 51.222 54.530 -3.308 RESID 72 (Q): CB 26.606 26.606 31.179 -4.573 RESID 72 (Q): H 9.040 9.040 8.337 0.703 RESID 73 (V): N 122.076 122.076 121.304 0.772 RESID 73 (V): HA 2.831 2.831 3.838 -1.007 RESID 73 (V): C 177.702 177.702 176.774 0.928 RESID 73 (V): CA 64.398 64.398 63.489 0.909 RESID 73 (V): CB 27.458 27.458 29.414 -1.956 RESID 73 (V): H 8.759 8.759 8.438 0.321 RESID 74 (G): N 117.298 117.298 115.491 1.807 RESID 74 (G): C 181.597 181.597 173.337 8.260 RESID 74 (G): CA 41.859 41.859 44.416 -2.558 RESID 74 (G): H 8.626 8.626 8.222 0.404 RESID 75 (E): N 122.135 122.135 119.955 2.180 RESID 75 (E): HA 4.136 4.136 4.604 -0.468 RESID 75 (E): C 180.891 180.891 175.539 5.352 RESID 75 (E): CA 53.363 53.363 54.650 -1.287 RESID 75 (E): CB 29.409 29.409 32.555 -3.146 RESID 75 (E): H 7.877 7.877 7.940 -0.063 RESID 76 (V): N 121.950 121.950 123.812 -1.862 RESID 76 (V): HA 4.940 4.940 4.406 0.534 RESID 76 (V): C 177.920 177.920 175.830 2.090 RESID 76 (V): CA 56.931 56.931 61.554 -4.623 RESID 76 (V): CB 31.041 31.041 33.298 -2.257 RESID 76 (V): H 7.877 7.877 8.417 -0.540 RESID 77 (S): N 125.434 125.434 121.698 3.736 RESID 77 (S): HA 4.275 4.275 4.573 -0.298 RESID 77 (S): C 181.544 181.544 175.062 6.482 RESID 77 (S): CA 56.028 56.028 57.187 -1.159 RESID 77 (S): CB 62.729 62.729 65.206 -2.477 RESID 77 (S): H 9.611 9.611 8.941 0.670 RESID 78 (E): N 114.680 114.680 120.122 -5.442 RESID 78 (E): HA 4.611 4.611 4.461 0.150 RESID 78 (E): CA 52.746 52.746 54.483 -1.737 RESID 78 (E): CB 25.504 25.504 29.806 -4.302 RESID 78 (E): H 7.589 7.589 8.655 -1.066 RESID 79 (P): HA 4.730 4.730 4.501 0.229 RESID 79 (P): C 177.642 177.642 175.772 1.870 RESID 79 (P): CA 60.478 60.478 62.885 -2.407 RESID 79 (P): CB 28.300 28.300 30.749 -2.449 RESID 80 (I): N 127.418 127.418 125.174 2.244 RESID 80 (I): HA 4.500 4.500 4.135 0.365 RESID 80 (I): C 179.315 179.315 175.855 3.460 RESID 80 (I): CA 54.708 54.708 59.240 -4.532 RESID 80 (I): CB 37.118 37.118 37.061 0.057 RESID 80 (I): H 9.614 9.614 8.120 1.494 RESID 81 (K): N 129.156 129.156 130.163 -1.007 RESID 81 (K): HA 4.276 4.276 4.157 0.119 RESID 81 (K): C 179.186 179.186 175.637 3.549 RESID 81 (K): CA 52.880 52.880 56.726 -3.846 RESID 81 (K): CB 30.805 30.805 32.288 -1.483 RESID 81 (K): H 8.637 8.637 8.805 -0.168 RESID 82 (S): N 125.346 125.346 122.377 2.969 RESID 82 (S): HA 4.836 4.836 4.774 0.062 RESID 82 (S): C 179.369 179.369 173.792 5.577 RESID 82 (S): CA 53.893 53.893 56.253 -2.360 RESID 82 (S): CB 64.579 64.579 66.202 -1.623 RESID 82 (S): H 9.532 9.532 8.163 1.369 RESID 83 (E): N 118.760 118.760 119.986 -1.226 RESID 83 (E): HA 4.048 4.048 3.970 0.078 RESID 83 (E): C 177.803 177.803 176.552 1.251 RESID 83 (E): CA 55.358 55.358 58.724 -3.366 RESID 83 (E): CB 26.345 26.345 29.154 -2.809 RESID 83 (E): H 9.535 9.535 8.648 0.887 RESID 84 (F): N 118.360 118.360 117.721 0.639 RESID 84 (F): HA 4.528 4.528 4.538 -0.010 RESID 84 (F): C 179.367 179.367 175.937 3.430 RESID 84 (F): CA 55.118 55.118 57.705 -2.587 RESID 84 (F): CB 37.036 37.036 39.597 -2.561 RESID 84 (F): H 8.803 8.803 7.968 0.835 RESID 85 (G): N 107.365 107.365 105.364 2.001 RESID 85 (G): C 184.805 184.805 173.070 11.735 RESID 85 (G): CA 41.678 41.678 44.292 -2.615 RESID 85 (G): H 7.323 7.323 7.442 -0.119 RESID 86 (Y): N 119.303 119.303 122.798 -3.495 RESID 86 (Y): HA 4.995 4.995 4.718 0.277 RESID 86 (Y): C 180.178 180.178 175.874 4.304 RESID 86 (Y): CA 54.376 54.376 58.738 -4.362 RESID 86 (Y): CB 38.443 38.443 38.388 0.055 RESID 86 (Y): H 8.990 8.990 8.062 0.928 RESID 87 (H): N 120.588 120.588 123.968 -3.380 RESID 87 (H): HA 5.531 5.531 5.276 0.255 RESID 87 (H): CA 51.473 51.473 55.658 -4.185 RESID 87 (H): CB 28.179 28.179 31.610 -3.431 RESID 87 (H): H 9.791 9.791 8.742 1.049 RESID 88 (I): N 122.986 122.986 127.184 -4.198 RESID 88 (I): HA 4.045 4.045 4.452 -0.407 RESID 88 (I): C 179.375 179.375 175.751 3.624 RESID 88 (I): CA 59.223 59.223 59.190 0.033 RESID 88 (I): CB 37.353 37.353 36.293 1.060 RESID 88 (I): H 9.161 9.161 8.383 0.778 RESID 89 (I): N 128.220 128.220 128.336 -0.116 RESID 89 (I): HA 4.781 4.781 4.446 0.335 RESID 89 (I): C 181.174 181.174 175.032 6.142 RESID 89 (I): CA 57.728 57.728 61.424 -3.696 RESID 89 (I): CB 38.596 38.596 38.439 0.157 RESID 89 (I): H 8.568 8.568 7.855 0.713 RESID 90 (K): N 125.284 125.284 127.358 -2.074 RESID 90 (K): HA 5.164 5.164 5.077 0.087 RESID 90 (K): C 179.565 179.565 175.507 4.058 RESID 90 (K): CA 51.371 51.371 54.355 -2.983 RESID 90 (K): CB 32.655 32.655 35.588 -2.933 RESID 90 (K): H 8.580 8.580 7.872 0.708 RESID 91 (R): N 126.331 126.331 127.088 -0.757 RESID 91 (R): HA 5.017 5.017 4.502 0.515 RESID 91 (R): C 179.376 179.376 175.063 4.313 RESID 91 (R): CA 52.913 52.913 57.473 -4.560 RESID 91 (R): CB 27.562 27.562 31.150 -3.588 RESID 91 (R): H 7.641 7.641 8.082 -0.441 RESID 92 (F): N 127.260 127.260 124.168 3.092 RESID 92 (F): HA 4.506 4.506 4.595 -0.089 RESID 92 (F): C 179.492 179.492 176.028 3.464 RESID 92 (F): CA 56.238 56.238 58.520 -2.282 RESID 92 (F): CB 39.606 39.606 41.288 -1.682 RESID 92 (F): H 9.044 9.044 8.406 0.638 N HA C CA CB H RESID 3 (S): -4.038 -0.127 ----- -2.603 -2.565 0.119 RESID 4 (N): -1.630 0.014 6.106 -3.447 -3.974 -0.197 RESID 5 (K): 3.159 -0.074 4.715 -2.566 -3.603 0.396 RESID 6 (I): 2.137 0.911 8.848 -2.587 -2.345 0.228 RESID 7 (K): -1.481 -0.004 0.461 -6.136 -2.027 -0.231 RESID 8 (C): -3.156 0.178 8.964 -3.080 -0.085 -1.520 RESID 9 (S): 0.391 0.264 8.307 -3.328 -1.562 0.618 RESID 10 (H): 5.770 1.241 ----- -4.733 2.519 0.766 RESID 11 (I): 0.362 -0.907 8.085 -1.368 -3.134 0.094 RESID 12 (L): 0.773 -0.422 3.525 -3.445 -1.060 -0.354 RESID 13 (V): -0.750 0.222 3.622 -3.614 -2.676 1.138 RESID 14 (S): 0.453 -0.179 5.019 -0.676 -3.179 0.216 RESID 15 (K): -3.737 -0.039 1.925 -3.534 -1.910 -0.206 RESID 16 (Q): 2.556 -0.801 -1.197 -2.191 -3.235 -0.374 RESID 17 (S): -1.219 -0.295 1.275 -2.323 -4.485 0.197 RESID 18 (E): 2.657 -0.205 -1.377 -3.146 -3.302 -1.020 RESID 19 (A): 0.953 -0.272 -4.118 -3.154 -4.327 -0.135 RESID 20 (L): -1.456 -0.150 -3.770 -2.035 -2.185 -0.265 RESID 21 (A): 0.432 0.039 -5.970 -2.464 -3.119 -0.430 RESID 22 (I): 1.455 -0.404 -0.553 -1.180 -2.841 -0.025 RESID 23 (M): 2.355 -0.271 -1.941 -3.047 -5.825 0.300 RESID 24 (E): -0.567 -0.223 -2.973 -1.790 -3.593 -0.218 RESID 25 (K): 1.198 -0.090 -4.531 -1.575 -2.466 -0.497 RESID 26 (L): 2.535 0.151 -6.362 -2.383 -2.971 0.913 RESID 27 (K): 2.232 -0.021 -1.102 -1.910 -2.701 0.405 RESID 28 (S): 1.298 0.042 5.430 -2.538 -3.404 -0.353 RESID 29 (G): -1.468 ----- 5.694 -2.656 ----- -0.219 RESID 30 (E): 1.989 -0.325 3.459 -0.923 -4.223 -0.083 RESID 31 (K): 1.917 -0.455 0.141 -1.009 -3.387 0.471 RESID 32 (F): -0.509 -0.595 0.196 -2.007 -1.972 -0.211 RESID 33 (G): -2.780 ----- 3.571 -2.576 ----- 0.417 RESID 34 (K): 0.099 -0.128 -1.167 -2.196 -2.076 -1.052 RESID 35 (L): 1.977 -0.579 -1.760 -0.955 -4.059 -0.192 RESID 36 (A): -2.396 -0.261 -2.683 -2.332 -3.557 0.482 RESID 37 (K): 1.697 -0.393 -1.199 -0.770 -2.732 -0.248 RESID 38 (E): -2.535 -0.391 -0.947 -0.979 -2.258 0.244 RESID 39 (L): -5.830 0.445 -0.379 -4.803 -0.470 0.214 RESID 40 (S): -3.136 0.210 1.525 -5.275 -0.028 0.350 RESID 41 (I): 0.302 0.323 2.269 -3.128 -3.872 0.952 RESID 42 (D): -0.303 0.343 2.268 -4.771 -3.881 -0.473 RESID 43 (S): 0.449 -0.050 2.408 -2.563 -3.385 -0.334 RESID 44 (G): 0.981 ----- 6.368 -1.434 ----- 0.077 RESID 45 (S): -5.483 -0.018 1.715 -2.605 -2.241 -0.342 RESID 46 (A): 6.725 -0.738 -3.397 -0.468 -2.726 0.798 RESID 47 (K): -4.723 -0.117 0.700 -2.503 -3.862 -0.573 RESID 48 (K): 2.134 0.066 2.131 -3.360 -3.373 -0.184 RESID 49 (N): -1.720 -0.045 4.608 -2.151 -4.197 -0.233 RESID 50 (G): 2.562 ----- 7.198 -3.302 ----- -0.316 RESID 51 (N): -1.125 0.047 3.874 0.279 -2.825 -0.939 RESID 52 (L): 3.846 -0.362 -0.474 -2.277 -0.935 0.372 RESID 53 (G): 1.621 ----- 8.922 -3.742 ----- 0.437 RESID 54 (Y): -6.715 0.066 0.030 -3.079 -2.192 -0.297 RESID 55 (F): -4.766 0.117 8.536 -3.381 -3.250 0.383 RESID 56 (T): 1.861 1.227 4.989 -3.177 -1.499 0.107 RESID 57 (K): 0.139 -0.227 -0.161 -1.789 -2.382 0.006 RESID 58 (G): 1.903 ----- 5.186 -2.761 ----- 1.762 RESID 59 (M): 0.169 -0.220 2.982 -0.640 -1.151 -0.431 RESID 60 (M): 0.767 -0.195 3.688 -4.778 -3.965 1.351 RESID 61 (V): -2.097 -0.304 0.180 -0.849 -3.823 -0.046 RESID 62 (K): 1.265 0.004 ----- -1.901 -3.972 -0.124 RESID 63 (P): ----- -0.092 -0.531 -0.495 -1.068 ----- RESID 64 (F): -4.460 -0.743 4.391 -2.196 -3.239 -1.326 RESID 65 (E): -0.183 -0.141 -0.734 -1.839 -2.100 0.020 RESID 66 (D): -3.231 0.075 -0.479 -2.845 -3.177 1.294 RESID 67 (A): -0.558 -0.191 -2.440 -0.123 -0.346 -1.155 RESID 68 (A): 0.069 -0.287 -1.404 -0.550 -4.316 1.997 RESID 69 (F): -1.152 -0.857 2.782 2.400 -4.586 1.355 RESID 70 (K): -3.545 0.035 0.718 -3.721 -1.128 -1.202 RESID 71 (L): -0.184 -0.085 -0.908 -2.470 -2.703 -0.614 RESID 72 (Q): 2.596 -0.062 2.454 -3.308 -4.573 0.703 RESID 73 (V): 0.772 -1.007 0.928 0.909 -1.956 0.321 RESID 74 (G): 1.807 ----- 8.260 -2.558 ----- 0.404 RESID 75 (E): 2.180 -0.468 5.352 -1.287 -3.146 -0.063 RESID 76 (V): -1.862 0.534 2.090 -4.623 -2.257 -0.540 RESID 77 (S): 3.736 -0.298 6.482 -1.159 -2.477 0.670 RESID 78 (E): -5.442 0.150 ----- -1.737 -4.302 -1.066 RESID 79 (P): ----- 0.229 1.870 -2.407 -2.449 ----- RESID 80 (I): 2.244 0.365 3.460 -4.532 0.057 1.494 RESID 81 (K): -1.007 0.119 3.549 -3.846 -1.483 -0.168 RESID 82 (S): 2.969 0.062 5.577 -2.360 -1.623 1.369 RESID 83 (E): -1.226 0.078 1.251 -3.366 -2.809 0.887 RESID 84 (F): 0.639 -0.010 3.430 -2.587 -2.561 0.835 RESID 85 (G): 2.001 ----- 11.735 -2.615 ----- -0.119 RESID 86 (Y): -3.495 0.277 4.304 -4.362 0.055 0.928 RESID 87 (H): -3.380 0.255 ----- -4.185 -3.431 1.049 RESID 88 (I): -4.198 -0.407 3.624 0.033 1.060 0.778 RESID 89 (I): -0.116 0.335 6.142 -3.696 0.157 0.713 RESID 90 (K): -2.074 0.087 4.058 -2.983 -2.933 0.708 RESID 91 (R): -0.757 0.515 4.313 -4.560 -3.588 -0.441 RESID 92 (F): 3.092 -0.089 3.464 -2.282 -1.682 0.638 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 88 Average Difference: 0.173 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 99 Average Difference: 0.020 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 4.288 ppm Count: 85 Average Difference: -2.195 +/- 3.705 ppm DATA CS_STAT_INFO CA RMS: 2.833 ppm Count: 91 Average Difference: 2.460 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 2.930 ppm Count: 83 Average Difference: 2.569 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 88 Average Difference: -0.127 +/- 0.702 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 5.114 -0.645 RESID 2 (P): CA 60.249 60.249 62.945 -2.696 RESID 2 (P): CB 29.536 29.536 33.355 -3.819 RESID 3 (S): N 116.356 116.356 113.348 3.008 RESID 3 (S): HA 4.457 4.457 4.641 -0.184 RESID 3 (S): CA 55.255 55.255 57.789 -2.534 RESID 3 (S): CB 61.066 61.066 64.898 -3.832 RESID 3 (S): H 8.502 8.502 8.088 0.414 RESID 4 (N): N 120.863 120.863 118.715 2.148 RESID 4 (N): HA 4.696 4.696 4.779 -0.083 RESID 4 (N): C 180.499 180.499 174.349 6.150 RESID 4 (N): CA 50.736 50.736 53.818 -3.082 RESID 4 (N): CB 35.801 35.801 39.645 -3.844 RESID 4 (N): H 8.463 8.463 8.526 -0.063 RESID 5 (K): N 119.444 119.444 117.960 1.484 RESID 5 (K): HA 5.096 5.096 5.147 -0.051 RESID 5 (K): C 179.306 179.306 174.661 4.645 RESID 5 (K): CA 51.949 51.949 54.395 -2.446 RESID 5 (K): CB 32.641 32.641 35.829 -3.188 RESID 5 (K): H 7.965 7.965 7.407 0.557 RESID 6 (I): N 115.941 115.941 113.563 2.378 RESID 6 (I): HA 4.561 4.561 3.664 0.897 RESID 6 (I): C 183.130 183.130 174.473 8.657 RESID 6 (I): CA 56.718 56.718 59.219 -2.501 RESID 6 (I): CB 39.704 39.704 41.972 -2.268 RESID 6 (I): H 8.133 8.133 7.942 0.191 RESID 7 (K): N 122.265 122.265 123.658 -1.393 RESID 7 (K): HA 4.755 4.755 4.622 0.133 RESID 7 (K): C 177.364 177.364 176.919 0.445 RESID 7 (K): CA 51.228 51.228 57.743 -6.515 RESID 7 (K): CB 31.186 31.186 33.126 -1.940 RESID 7 (K): H 8.155 8.155 8.241 -0.086 RESID 8 (C): N 118.452 118.452 119.102 -0.650 RESID 8 (C): HA 5.755 5.755 5.345 0.410 RESID 8 (C): C 181.803 181.803 172.726 9.077 RESID 8 (C): CA 53.600 53.600 57.753 -4.153 RESID 8 (C): CB 30.585 30.585 30.530 0.055 RESID 8 (C): H 7.243 7.243 8.571 -1.328 RESID 9 (S): N 115.559 115.559 115.201 0.358 RESID 9 (S): HA 5.777 5.777 5.436 0.341 RESID 9 (S): C 181.609 181.609 173.351 8.258 RESID 9 (S): CA 53.256 53.256 57.335 -4.079 RESID 9 (S): CB 64.431 64.431 65.948 -1.518 RESID 9 (S): H 9.148 9.148 8.380 0.768 RESID 10 (H): N 119.227 119.227 113.976 5.251 RESID 10 (H): HA 6.491 6.491 5.405 1.086 RESID 10 (H): CA 51.244 51.244 56.024 -4.780 RESID 10 (H): CB 34.648 34.648 32.466 2.182 RESID 10 (H): H 9.626 9.626 8.937 0.689 RESID 11 (I): N 121.859 121.859 121.643 0.216 RESID 11 (I): HA 3.408 3.408 4.360 -0.952 RESID 11 (I): C 182.235 182.235 174.228 8.007 RESID 11 (I): CA 58.608 58.608 60.161 -1.553 RESID 11 (I): CB 38.557 38.557 41.402 -2.845 RESID 11 (I): H 8.978 8.978 8.930 0.048 RESID 12 (L): N 128.789 128.789 128.658 0.131 RESID 12 (L): HA 5.048 5.048 5.377 -0.329 RESID 12 (L): C 180.111 180.111 176.576 3.535 RESID 12 (L): CA 49.529 49.529 53.079 -3.550 RESID 12 (L): CB 42.274 42.274 43.025 -0.751 RESID 12 (L): H 7.659 7.659 8.021 -0.362 RESID 13 (V): N 117.652 117.652 116.476 1.176 RESID 13 (V): HA 4.923 4.923 4.633 0.290 RESID 13 (V): C 178.956 178.956 175.512 3.444 RESID 13 (V): CA 56.356 56.356 59.509 -3.153 RESID 13 (V): CB 32.245 32.245 34.660 -2.416 RESID 13 (V): H 8.916 8.916 7.739 1.177 RESID 14 (S): N 115.236 115.236 114.936 0.300 RESID 14 (S): HA 4.591 4.591 4.642 -0.051 RESID 14 (S): C 179.440 179.440 173.858 5.582 RESID 14 (S): CA 58.302 58.302 57.913 0.389 RESID 14 (S): CB 61.585 61.585 62.804 -1.219 RESID 14 (S): H 8.799 8.799 8.624 0.175 RESID 15 (K): N 117.100 117.100 120.441 -3.341 RESID 15 (K): HA 4.813 4.813 4.799 0.014 RESID 15 (K): C 178.183 178.183 175.850 2.333 RESID 15 (K): CA 51.798 51.798 55.570 -3.772 RESID 15 (K): CB 32.956 32.956 34.711 -1.754 RESID 15 (K): H 7.749 7.749 7.638 0.111 RESID 16 (Q): N 126.339 126.339 121.469 4.870 RESID 16 (Q): HA 2.545 2.545 3.485 -0.940 RESID 16 (Q): C 176.604 176.604 177.888 -1.284 RESID 16 (Q): CA 56.439 56.439 58.599 -2.160 RESID 16 (Q): CB 24.764 24.764 28.722 -3.958 RESID 16 (Q): H 8.810 8.810 8.839 -0.029 RESID 17 (S): N 112.691 112.691 114.360 -1.669 RESID 17 (S): HA 3.841 3.841 4.263 -0.422 RESID 17 (S): C 176.880 176.880 175.655 1.225 RESID 17 (S): CA 58.169 58.169 60.577 -2.408 RESID 17 (S): CB 58.144 58.144 63.048 -4.904 RESID 17 (S): H 8.637 8.637 8.238 0.399 RESID 18 (E): N 122.640 122.640 119.817 2.823 RESID 18 (E): HA 4.044 4.044 4.221 -0.177 RESID 18 (E): C 176.035 176.035 176.936 -0.901 RESID 18 (E): CA 55.051 55.051 58.343 -3.292 RESID 18 (E): CB 26.903 26.903 29.663 -2.760 RESID 18 (E): H 6.560 6.560 8.118 -1.558 RESID 19 (A): N 122.963 122.963 120.208 2.755 RESID 19 (A): HA 3.805 3.805 4.264 -0.459 RESID 19 (A): C 175.728 175.728 179.428 -3.700 RESID 19 (A): CA 51.950 51.950 54.322 -2.372 RESID 19 (A): CB 14.490 14.490 19.384 -4.894 RESID 19 (A): H 7.435 7.435 7.481 -0.046 RESID 20 (L): N 117.683 117.683 119.424 -1.741 RESID 20 (L): HA 3.901 3.901 4.127 -0.226 RESID 20 (L): C 174.983 174.983 177.937 -2.954 RESID 20 (L): CA 55.009 55.009 56.120 -1.111 RESID 20 (L): CB 38.841 38.841 42.102 -3.261 RESID 20 (L): H 8.204 8.204 8.206 -0.002 RESID 21 (A): N 122.191 122.191 121.720 0.471 RESID 21 (A): HA 4.144 4.144 4.232 -0.088 RESID 21 (A): C 173.510 173.510 178.970 -5.460 RESID 21 (A): CA 52.086 52.086 54.427 -2.341 RESID 21 (A): CB 14.862 14.862 18.195 -3.333 RESID 21 (A): H 7.432 7.432 7.796 -0.364 RESID 22 (I): N 120.079 120.079 118.534 1.545 RESID 22 (I): HA 3.403 3.403 3.787 -0.384 RESID 22 (I): C 177.128 177.128 177.416 -0.288 RESID 22 (I): CA 62.278 62.278 63.576 -1.298 RESID 22 (I): CB 34.307 34.307 37.217 -2.910 RESID 22 (I): H 7.649 7.649 7.404 0.245 RESID 23 (M): N 118.682 118.682 114.130 4.552 RESID 23 (M): HA 4.260 4.260 4.534 -0.274 RESID 23 (M): C 175.086 175.086 176.183 -1.097 RESID 23 (M): CA 54.737 54.737 57.094 -2.357 RESID 23 (M): CB 27.240 27.240 32.236 -4.996 RESID 23 (M): H 8.008 8.008 7.631 0.377 RESID 24 (E): N 118.261 118.261 119.823 -1.562 RESID 24 (E): HA 4.005 4.005 4.387 -0.382 RESID 24 (E): C 175.157 175.157 178.062 -2.905 RESID 24 (E): CA 56.463 56.463 57.309 -0.846 RESID 24 (E): CB 26.251 26.251 30.657 -4.406 RESID 24 (E): H 7.527 7.527 7.899 -0.372 RESID 25 (K): N 121.138 121.138 120.607 0.531 RESID 25 (K): HA 4.009 4.009 4.085 -0.076 RESID 25 (K): C 174.603 174.603 179.514 -4.911 RESID 25 (K): CA 56.861 56.861 59.378 -2.517 RESID 25 (K): CB 29.809 29.809 32.440 -2.631 RESID 25 (K): H 7.645 7.645 8.502 -0.857 RESID 26 (L): N 121.410 121.410 119.261 2.149 RESID 26 (L): HA 4.181 4.181 4.087 0.094 RESID 26 (L): C 172.921 172.921 178.984 -6.063 RESID 26 (L): CA 54.907 54.907 57.279 -2.372 RESID 26 (L): CB 38.505 38.505 41.367 -2.862 RESID 26 (L): H 8.617 8.617 7.620 0.997 RESID 27 (K): N 121.975 121.975 118.983 2.992 RESID 27 (K): HA 4.023 4.023 4.020 0.003 RESID 27 (K): C 176.493 176.493 177.854 -1.361 RESID 27 (K): CA 56.612 56.612 58.743 -2.131 RESID 27 (K): CB 29.258 29.258 31.807 -2.549 RESID 27 (K): H 8.239 8.239 8.121 0.118 RESID 28 (S): N 113.123 113.123 111.819 1.304 RESID 28 (S): HA 4.472 4.472 4.371 0.101 RESID 28 (S): C 180.378 180.378 174.698 5.680 RESID 28 (S): CA 56.232 56.232 59.164 -2.932 RESID 28 (S): CB 60.798 60.798 64.314 -3.516 RESID 28 (S): H 7.620 7.620 7.611 0.009 RESID 29 (G): N 107.497 107.497 108.607 -1.110 RESID 29 (G): C 179.552 179.552 173.898 5.654 RESID 29 (G): CA 42.048 42.048 44.537 -2.489 RESID 29 (G): H 7.667 7.667 7.844 -0.177 RESID 30 (E): N 121.320 121.320 119.401 1.919 RESID 30 (E): HA 4.223 4.223 4.436 -0.213 RESID 30 (E): C 178.900 178.900 175.968 2.932 RESID 30 (E): CA 54.202 54.202 55.160 -0.958 RESID 30 (E): CB 27.081 27.081 30.552 -3.471 RESID 30 (E): H 7.690 7.690 7.803 -0.113 RESID 31 (K): N 122.239 122.239 120.480 1.759 RESID 31 (K): HA 4.231 4.231 4.674 -0.443 RESID 31 (K): C 177.152 177.152 177.328 -0.176 RESID 31 (K): CA 53.334 53.334 54.442 -1.108 RESID 31 (K): CB 30.136 30.136 33.273 -3.138 RESID 31 (K): H 8.793 8.793 8.305 0.488 RESID 32 (F): N 126.167 126.167 127.211 -1.044 RESID 32 (F): HA 3.635 3.635 4.228 -0.593 RESID 32 (F): C 177.437 177.437 177.024 0.413 RESID 32 (F): CA 60.082 60.082 61.963 -1.881 RESID 32 (F): CB 37.526 37.526 39.510 -1.984 RESID 32 (F): H 9.002 9.002 9.267 -0.265 RESID 33 (G): N 103.648 103.648 106.422 -2.774 RESID 33 (G): C 179.280 179.280 175.634 3.646 RESID 33 (G): CA 44.159 44.159 46.569 -2.410 RESID 33 (G): H 9.168 9.168 8.656 0.512 RESID 34 (K): N 120.972 120.972 121.426 -0.454 RESID 34 (K): HA 3.970 3.970 4.085 -0.115 RESID 34 (K): C 176.326 176.326 177.460 -1.134 RESID 34 (K): CA 56.242 56.242 58.646 -2.404 RESID 34 (K): CB 30.335 30.335 32.347 -2.013 RESID 34 (K): H 6.642 6.642 7.725 -1.083 RESID 35 (L): N 118.154 118.154 116.002 2.152 RESID 35 (L): HA 3.903 3.903 4.496 -0.593 RESID 35 (L): C 175.872 175.872 177.604 -1.732 RESID 35 (L): CA 54.492 54.492 55.270 -0.778 RESID 35 (L): CB 38.770 38.770 42.806 -4.035 RESID 35 (L): H 7.425 7.425 7.490 -0.065 RESID 36 (A): N 120.438 120.438 122.771 -2.333 RESID 36 (A): HA 3.690 3.690 3.943 -0.253 RESID 36 (A): C 176.117 176.117 178.472 -2.355 RESID 36 (A): CA 52.574 52.574 54.672 -2.098 RESID 36 (A): CB 14.731 14.731 18.317 -3.586 RESID 36 (A): H 8.229 8.229 7.705 0.524 RESID 37 (K): N 116.463 116.463 114.973 1.490 RESID 37 (K): HA 4.047 4.047 4.433 -0.386 RESID 37 (K): C 175.232 175.232 176.465 -1.233 RESID 37 (K): CA 56.418 56.418 57.357 -0.939 RESID 37 (K): CB 29.957 29.957 32.691 -2.734 RESID 37 (K): H 7.568 7.568 7.849 -0.281 RESID 38 (E): N 115.319 115.319 117.785 -2.466 RESID 38 (E): HA 4.034 4.034 4.401 -0.367 RESID 38 (E): C 176.423 176.423 177.440 -1.017 RESID 38 (E): CA 55.769 55.769 56.826 -1.057 RESID 38 (E): CB 28.289 28.289 31.194 -2.905 RESID 38 (E): H 7.766 7.766 7.435 0.331 RESID 39 (L): N 114.689 114.689 119.963 -5.274 RESID 39 (L): HA 4.495 4.495 4.063 0.432 RESID 39 (L): C 177.452 177.452 177.996 -0.544 RESID 39 (L): CA 52.045 52.045 56.909 -4.864 RESID 39 (L): CB 41.820 41.820 42.327 -0.507 RESID 39 (L): H 8.214 8.214 8.016 0.198 RESID 40 (S): N 110.112 110.112 113.376 -3.264 RESID 40 (S): HA 4.617 4.617 4.416 0.201 RESID 40 (S): C 177.179 177.179 175.655 1.524 RESID 40 (S): CA 54.102 54.102 59.454 -5.352 RESID 40 (S): CB 62.559 62.559 62.589 -0.030 RESID 40 (S): H 7.848 7.848 7.496 0.352 RESID 41 (I): N 119.941 119.941 119.882 0.059 RESID 41 (I): HA 4.370 4.370 4.064 0.306 RESID 41 (I): C 178.010 178.010 175.748 2.262 RESID 41 (I): CA 58.878 58.878 61.858 -2.980 RESID 41 (I): CB 34.345 34.345 38.302 -3.957 RESID 41 (I): H 9.126 9.126 8.120 1.006 RESID 42 (D): N 120.547 120.547 120.963 -0.416 RESID 42 (D): HA 4.833 4.833 4.492 0.341 RESID 42 (D): C 179.215 179.215 177.070 2.145 RESID 42 (D): CA 49.318 49.318 54.049 -4.731 RESID 42 (D): CB 37.216 37.216 40.703 -3.487 RESID 42 (D): H 7.476 7.476 7.893 -0.417 RESID 43 (S): N 122.805 122.805 122.408 0.397 RESID 43 (S): HA 4.115 4.115 4.124 -0.009 RESID 43 (S): C 178.349 178.349 175.317 3.032 RESID 43 (S): CA 58.425 58.425 61.316 -2.891 RESID 43 (S): CB 59.904 59.904 63.430 -3.526 RESID 43 (S): H 8.215 8.215 8.395 -0.180 RESID 44 (G): N 107.974 107.974 105.884 2.090 RESID 44 (G): C 179.677 179.677 173.394 6.283 RESID 44 (G): CA 43.811 43.811 44.722 -0.911 RESID 44 (G): H 8.384 8.384 8.276 0.108 RESID 45 (S): N 110.539 110.539 116.981 -6.442 RESID 45 (S): HA 4.493 4.493 4.535 -0.042 RESID 45 (S): C 176.530 176.530 175.375 1.155 RESID 45 (S): CA 56.718 56.718 58.996 -2.278 RESID 45 (S): CB 62.291 62.291 63.459 -1.169 RESID 45 (S): H 7.177 7.177 7.743 -0.566 RESID 46 (A): N 132.579 132.579 126.021 6.558 RESID 46 (A): HA 3.738 3.738 4.470 -0.732 RESID 46 (A): C 175.404 175.404 179.059 -3.655 RESID 46 (A): CA 54.187 54.187 54.631 -0.444 RESID 46 (A): CB 15.937 15.937 18.490 -2.553 RESID 46 (A): H 8.726 8.726 8.036 0.690 RESID 47 (K): N 111.990 111.990 117.447 -5.457 RESID 47 (K): HA 4.107 4.107 4.222 -0.115 RESID 47 (K): C 177.450 177.450 177.148 0.302 RESID 47 (K): CA 55.109 55.109 57.722 -2.613 RESID 47 (K): CB 28.849 28.849 32.645 -3.796 RESID 47 (K): H 7.668 7.668 8.287 -0.619 RESID 48 (K): N 118.900 118.900 116.219 2.681 RESID 48 (K): HA 4.603 4.603 4.572 0.031 RESID 48 (K): C 177.786 177.786 175.858 1.928 RESID 48 (K): CA 51.514 51.514 54.922 -3.408 RESID 48 (K): CB 28.458 28.458 31.567 -3.109 RESID 48 (K): H 7.382 7.382 7.827 -0.445 RESID 49 (N): N 115.995 115.995 117.776 -1.781 RESID 49 (N): HA 4.258 4.258 4.295 -0.037 RESID 49 (N): C 180.354 180.354 175.647 4.707 RESID 49 (N): CA 52.414 52.414 54.753 -2.339 RESID 49 (N): CB 33.322 33.322 37.446 -4.124 RESID 49 (N): H 8.021 8.021 8.191 -0.170 RESID 50 (G): N 104.621 104.621 103.200 1.421 RESID 50 (G): C 180.665 180.665 173.319 7.346 RESID 50 (G): CA 42.533 42.533 45.819 -3.286 RESID 50 (G): H 8.512 8.512 8.798 -0.286 RESID 51 (N): N 118.054 118.054 118.875 -0.821 RESID 51 (N): HA 4.799 4.799 4.724 0.075 RESID 51 (N): C 179.848 179.848 175.945 3.903 RESID 51 (N): CA 52.093 52.093 51.571 0.522 RESID 51 (N): CB 35.797 35.797 38.472 -2.675 RESID 51 (N): H 7.146 7.146 8.223 -1.077 RESID 52 (L): N 126.673 126.673 119.245 7.428 RESID 52 (L): HA 4.320 4.320 4.301 0.019 RESID 52 (L): C 176.682 176.682 177.539 -0.857 RESID 52 (L): CA 51.441 51.441 55.286 -3.845 RESID 52 (L): CB 40.462 40.462 41.748 -1.286 RESID 52 (L): H 8.607 8.607 7.910 0.697 RESID 53 (G): N 108.525 108.525 106.979 1.546 RESID 53 (G): C 182.708 182.708 173.989 8.719 RESID 53 (G): CA 41.602 41.602 45.331 -3.729 RESID 53 (G): H 8.121 8.121 7.507 0.614 RESID 54 (Y): N 114.992 114.992 122.649 -7.657 RESID 54 (Y): HA 5.182 5.182 5.087 0.095 RESID 54 (Y): C 176.195 176.195 176.903 -0.708 RESID 54 (Y): CA 55.026 55.026 57.531 -2.505 RESID 54 (Y): CB 37.395 37.395 39.366 -1.971 RESID 54 (Y): H 8.187 8.187 8.351 -0.164 RESID 55 (F): N 118.041 118.041 121.936 -3.895 RESID 55 (F): HA 5.103 5.103 5.170 -0.067 RESID 55 (F): C 181.875 181.875 173.401 8.474 RESID 55 (F): CA 52.925 52.925 56.035 -3.110 RESID 55 (F): CB 38.167 38.167 42.030 -3.863 RESID 55 (F): H 9.093 9.093 8.726 0.367 RESID 56 (T): N 109.577 109.577 107.651 1.926 RESID 56 (T): HA 5.267 5.267 4.046 1.221 RESID 56 (T): C 178.403 178.403 173.339 5.064 RESID 56 (T): CA 56.522 56.522 59.647 -3.125 RESID 56 (T): CB 69.673 69.673 71.216 -1.543 RESID 56 (T): H 7.949 7.949 7.829 0.120 RESID 57 (K): N 121.639 121.639 121.260 0.379 RESID 57 (K): HA 3.995 3.995 4.343 -0.348 RESID 57 (K): C 176.706 176.706 176.436 0.270 RESID 57 (K): CA 55.695 55.695 57.368 -1.673 RESID 57 (K): CB 29.384 29.384 31.642 -2.257 RESID 57 (K): H 8.703 8.703 8.517 0.186 RESID 58 (G): N 114.416 114.416 112.380 2.036 RESID 58 (G): C 180.079 180.079 174.820 5.259 RESID 58 (G): CA 42.359 42.359 45.148 -2.789 RESID 58 (G): H 10.495 10.495 8.966 1.529 RESID 59 (M): N 118.231 118.231 118.280 -0.049 RESID 59 (M): HA 4.366 4.366 4.653 -0.287 RESID 59 (M): C 178.798 178.798 175.846 2.952 RESID 59 (M): CA 55.129 55.129 55.920 -0.791 RESID 59 (M): CB 32.196 32.196 33.638 -1.442 RESID 59 (M): H 7.681 7.681 8.053 -0.372 RESID 60 (M): N 118.667 118.667 117.655 1.012 RESID 60 (M): HA 4.629 4.629 4.812 -0.183 RESID 60 (M): C 178.834 178.834 174.769 4.065 RESID 60 (M): CA 49.108 49.108 53.931 -4.823 RESID 60 (M): CB 30.952 30.952 35.400 -4.448 RESID 60 (M): H 8.905 8.905 7.852 1.053 RESID 61 (V): N 114.198 114.198 116.166 -1.968 RESID 61 (V): HA 4.156 4.156 4.533 -0.377 RESID 61 (V): C 176.731 176.731 176.488 0.243 RESID 61 (V): CA 59.365 59.365 59.761 -0.396 RESID 61 (V): CB 29.681 29.681 33.914 -4.233 RESID 61 (V): H 8.062 8.062 8.013 0.049 RESID 62 (K): N 124.862 124.862 122.277 2.585 RESID 62 (K): HA 4.149 4.149 4.215 -0.066 RESID 62 (K): CA 58.246 58.246 60.117 -1.871 RESID 62 (K): CB 27.150 27.150 30.829 -3.679 RESID 62 (K): H 8.736 8.736 8.927 -0.191 RESID 63 (P): HA 4.398 4.398 4.460 -0.062 RESID 63 (P): C 174.841 174.841 175.473 -0.632 RESID 63 (P): CA 62.928 62.928 63.483 -0.555 RESID 63 (P): CB 28.227 28.227 29.636 -1.409 RESID 64 (F): N 115.340 115.340 119.748 -4.408 RESID 64 (F): HA 3.634 3.634 4.391 -0.757 RESID 64 (F): C 178.782 178.782 174.326 4.456 RESID 64 (F): CA 57.693 57.693 60.011 -2.318 RESID 64 (F): CB 37.274 37.274 40.210 -2.936 RESID 64 (F): H 6.870 6.870 8.177 -1.307 RESID 65 (E): N 120.356 120.356 120.599 -0.243 RESID 65 (E): HA 3.952 3.952 4.070 -0.118 RESID 65 (E): C 177.209 177.209 178.019 -0.810 RESID 65 (E): CA 57.784 57.784 59.584 -1.800 RESID 65 (E): CB 28.089 28.089 30.073 -1.984 RESID 65 (E): H 8.429 8.429 8.393 0.036 RESID 66 (D): N 117.560 117.560 119.731 -2.171 RESID 66 (D): HA 4.303 4.303 4.247 0.056 RESID 66 (D): C 176.337 176.337 176.126 0.211 RESID 66 (D): CA 54.027 54.027 56.530 -2.503 RESID 66 (D): CB 37.522 37.522 40.716 -3.194 RESID 66 (D): H 8.925 8.925 7.769 1.156 RESID 67 (A): N 117.959 117.959 119.351 -1.392 RESID 67 (A): HA 4.125 4.125 4.356 -0.231 RESID 67 (A): C 174.155 174.155 176.065 -1.910 RESID 67 (A): CA 51.107 51.107 51.367 -0.260 RESID 67 (A): CB 17.222 17.222 18.258 -1.036 RESID 67 (A): H 6.805 6.805 6.932 -0.127 RESID 68 (A): N 120.884 120.884 120.599 0.285 RESID 68 (A): HA 3.673 3.673 4.052 -0.379 RESID 68 (A): C 175.535 175.535 176.516 -0.981 RESID 68 (A): CA 52.324 52.324 52.363 -0.039 RESID 68 (A): CB 15.955 15.955 20.548 -4.593 RESID 68 (A): H 8.836 8.836 6.866 1.970 RESID 69 (F): N 110.173 110.173 112.890 -2.717 RESID 69 (F): HA 4.002 4.002 4.820 -0.818 RESID 69 (F): C 178.751 178.751 175.748 3.003 RESID 69 (F): CA 58.480 58.480 56.068 2.412 RESID 69 (F): CB 34.828 34.828 39.525 -4.697 RESID 69 (F): H 8.087 8.087 6.699 1.388 RESID 70 (K): N 116.963 116.963 121.170 -4.207 RESID 70 (K): HA 4.378 4.378 4.440 -0.062 RESID 70 (K): C 177.534 177.534 176.183 1.351 RESID 70 (K): CA 53.602 53.602 56.825 -3.223 RESID 70 (K): CB 31.105 31.105 31.972 -0.867 RESID 70 (K): H 6.997 6.997 8.064 -1.067 RESID 71 (L): N 118.952 118.952 120.461 -1.509 RESID 71 (L): HA 4.194 4.194 4.534 -0.340 RESID 71 (L): C 176.388 176.388 175.776 0.612 RESID 71 (L): CA 51.970 51.970 53.576 -1.606 RESID 71 (L): CB 39.942 39.942 42.546 -2.604 RESID 71 (L): H 6.933 6.933 7.351 -0.418 RESID 72 (Q): N 121.738 121.738 118.473 3.265 RESID 72 (Q): HA 4.320 4.320 4.356 -0.036 RESID 72 (Q): C 177.973 177.973 175.532 2.441 RESID 72 (Q): CA 51.222 51.222 54.806 -3.584 RESID 72 (Q): CB 26.606 26.606 31.049 -4.442 RESID 72 (Q): H 9.040 9.040 8.259 0.781 RESID 73 (V): N 122.076 122.076 121.392 0.684 RESID 73 (V): HA 2.831 2.831 3.816 -0.985 RESID 73 (V): C 177.702 177.702 176.412 1.290 RESID 73 (V): CA 64.398 64.398 63.882 0.516 RESID 73 (V): CB 27.458 27.458 30.118 -2.660 RESID 73 (V): H 8.759 8.759 8.419 0.340 RESID 74 (G): N 117.298 117.298 114.712 2.586 RESID 74 (G): C 181.597 181.597 173.569 8.028 RESID 74 (G): CA 41.859 41.859 44.531 -2.672 RESID 74 (G): H 8.626 8.626 8.122 0.504 RESID 75 (E): N 122.135 122.135 120.122 2.013 RESID 75 (E): HA 4.136 4.136 4.613 -0.477 RESID 75 (E): C 180.891 180.891 175.251 5.640 RESID 75 (E): CA 53.363 53.363 54.476 -1.113 RESID 75 (E): CB 29.409 29.409 32.404 -2.995 RESID 75 (E): H 7.877 7.877 7.919 -0.042 RESID 76 (V): N 121.950 121.950 122.845 -0.895 RESID 76 (V): HA 4.940 4.940 4.435 0.505 RESID 76 (V): C 177.920 177.920 176.304 1.616 RESID 76 (V): CA 56.931 56.931 61.668 -4.737 RESID 76 (V): CB 31.041 31.041 32.892 -1.851 RESID 76 (V): H 7.877 7.877 8.374 -0.497 RESID 77 (S): N 125.434 125.434 122.017 3.417 RESID 77 (S): HA 4.275 4.275 4.584 -0.309 RESID 77 (S): C 181.544 181.544 174.038 7.506 RESID 77 (S): CA 56.028 56.028 57.340 -1.312 RESID 77 (S): CB 62.729 62.729 65.112 -2.383 RESID 77 (S): H 9.611 9.611 9.063 0.548 RESID 78 (E): N 114.680 114.680 118.623 -3.943 RESID 78 (E): HA 4.611 4.611 4.640 -0.029 RESID 78 (E): CA 52.746 52.746 52.944 -0.198 RESID 78 (E): CB 25.504 25.504 29.663 -4.159 RESID 78 (E): H 7.589 7.589 8.596 -1.007 RESID 79 (P): HA 4.730 4.730 4.493 0.237 RESID 79 (P): C 177.642 177.642 175.708 1.934 RESID 79 (P): CA 60.478 60.478 62.856 -2.378 RESID 79 (P): CB 28.300 28.300 30.716 -2.416 RESID 80 (I): N 127.418 127.418 124.836 2.582 RESID 80 (I): HA 4.500 4.500 4.079 0.421 RESID 80 (I): C 179.315 179.315 175.998 3.317 RESID 80 (I): CA 54.708 54.708 59.910 -5.202 RESID 80 (I): CB 37.118 37.118 37.165 -0.047 RESID 80 (I): H 9.614 9.614 8.104 1.510 RESID 81 (K): N 129.156 129.156 130.300 -1.144 RESID 81 (K): HA 4.276 4.276 4.225 0.051 RESID 81 (K): C 179.186 179.186 175.673 3.513 RESID 81 (K): CA 52.880 52.880 56.772 -3.892 RESID 81 (K): CB 30.805 30.805 32.325 -1.520 RESID 81 (K): H 8.637 8.637 8.809 -0.172 RESID 82 (S): N 125.346 125.346 122.560 2.786 RESID 82 (S): HA 4.836 4.836 4.801 0.035 RESID 82 (S): C 179.369 179.369 173.792 5.577 RESID 82 (S): CA 53.893 53.893 56.221 -2.328 RESID 82 (S): CB 64.579 64.579 66.264 -1.685 RESID 82 (S): H 9.532 9.532 8.264 1.268 RESID 83 (E): N 118.760 118.760 119.902 -1.142 RESID 83 (E): HA 4.048 4.048 3.951 0.097 RESID 83 (E): C 177.803 177.803 176.292 1.511 RESID 83 (E): CA 55.358 55.358 58.496 -3.138 RESID 83 (E): CB 26.345 26.345 29.017 -2.671 RESID 83 (E): H 9.535 9.535 8.750 0.785 RESID 84 (F): N 118.360 118.360 118.593 -0.233 RESID 84 (F): HA 4.528 4.528 4.586 -0.058 RESID 84 (F): C 179.367 179.367 175.512 3.855 RESID 84 (F): CA 55.118 55.118 58.188 -3.070 RESID 84 (F): CB 37.036 37.036 40.088 -3.052 RESID 84 (F): H 8.803 8.803 7.811 0.992 RESID 85 (G): N 107.365 107.365 105.520 1.845 RESID 85 (G): C 184.805 184.805 173.115 11.690 RESID 85 (G): CA 41.678 41.678 44.306 -2.628 RESID 85 (G): H 7.323 7.323 7.456 -0.133 RESID 86 (Y): N 119.303 119.303 122.951 -3.648 RESID 86 (Y): HA 4.995 4.995 4.734 0.261 RESID 86 (Y): C 180.178 180.178 175.827 4.351 RESID 86 (Y): CA 54.376 54.376 58.331 -3.955 RESID 86 (Y): CB 38.443 38.443 38.239 0.204 RESID 86 (Y): H 8.990 8.990 7.914 1.076 RESID 87 (H): N 120.588 120.588 124.125 -3.537 RESID 87 (H): HA 5.531 5.531 5.181 0.350 RESID 87 (H): CA 51.473 51.473 55.910 -4.437 RESID 87 (H): CB 28.179 28.179 31.490 -3.311 RESID 87 (H): H 9.791 9.791 8.695 1.096 RESID 88 (I): N 122.986 122.986 127.595 -4.609 RESID 88 (I): HA 4.045 4.045 4.467 -0.422 RESID 88 (I): C 179.375 179.375 175.479 3.896 RESID 88 (I): CA 59.223 59.223 58.920 0.303 RESID 88 (I): CB 37.353 37.353 36.556 0.797 RESID 88 (I): H 9.161 9.161 8.287 0.874 RESID 89 (I): N 128.220 128.220 128.354 -0.134 RESID 89 (I): HA 4.781 4.781 4.472 0.309 RESID 89 (I): C 181.174 181.174 175.092 6.082 RESID 89 (I): CA 57.728 57.728 61.031 -3.303 RESID 89 (I): CB 38.596 38.596 38.998 -0.402 RESID 89 (I): H 8.568 8.568 8.003 0.565 RESID 90 (K): N 125.284 125.284 126.949 -1.665 RESID 90 (K): HA 5.164 5.164 5.005 0.159 RESID 90 (K): C 179.565 179.565 175.403 4.162 RESID 90 (K): CA 51.371 51.371 54.176 -2.805 RESID 90 (K): CB 32.655 32.655 35.364 -2.708 RESID 90 (K): H 8.580 8.580 8.487 0.093 RESID 91 (R): N 126.331 126.331 126.898 -0.567 RESID 91 (R): HA 5.017 5.017 4.481 0.536 RESID 91 (R): C 179.376 179.376 174.916 4.460 RESID 91 (R): CA 52.913 52.913 57.274 -4.361 RESID 91 (R): CB 27.562 27.562 31.234 -3.672 RESID 91 (R): H 7.641 7.641 8.024 -0.383 RESID 92 (F): N 127.260 127.260 123.788 3.472 RESID 92 (F): HA 4.506 4.506 4.562 -0.056 RESID 92 (F): C 179.492 179.492 175.884 3.608 RESID 92 (F): CA 56.238 56.238 58.502 -2.264 RESID 92 (F): CB 39.606 39.606 41.168 -1.562 RESID 92 (F): H 9.044 9.044 8.012 1.032 N HA C CA CB H RESID 3 (S): 3.008 -0.184 ----- -2.534 -3.832 0.414 RESID 4 (N): 2.148 -0.083 6.150 -3.082 -3.844 -0.063 RESID 5 (K): 1.484 -0.051 4.645 -2.446 -3.188 0.557 RESID 6 (I): 2.378 0.897 8.657 -2.501 -2.268 0.191 RESID 7 (K): -1.393 0.133 0.445 -6.515 -1.940 -0.086 RESID 8 (C): -0.650 0.410 9.077 -4.153 0.055 -1.328 RESID 9 (S): 0.358 0.341 8.258 -4.079 -1.518 0.768 RESID 10 (H): 5.251 1.086 ----- -4.780 2.182 0.689 RESID 11 (I): 0.216 -0.952 8.007 -1.553 -2.845 0.048 RESID 12 (L): 0.131 -0.329 3.535 -3.550 -0.751 -0.362 RESID 13 (V): 1.176 0.290 3.444 -3.153 -2.416 1.177 RESID 14 (S): 0.300 -0.051 5.582 0.389 -1.219 0.175 RESID 15 (K): -3.341 0.014 2.333 -3.772 -1.754 0.111 RESID 16 (Q): 4.870 -0.940 -1.284 -2.160 -3.958 -0.029 RESID 17 (S): -1.669 -0.422 1.225 -2.408 -4.904 0.399 RESID 18 (E): 2.823 -0.177 -0.901 -3.292 -2.760 -1.558 RESID 19 (A): 2.755 -0.459 -3.700 -2.372 -4.894 -0.046 RESID 20 (L): -1.741 -0.226 -2.954 -1.111 -3.261 -0.002 RESID 21 (A): 0.471 -0.088 -5.460 -2.341 -3.333 -0.364 RESID 22 (I): 1.545 -0.384 -0.288 -1.298 -2.910 0.245 RESID 23 (M): 4.552 -0.274 -1.097 -2.357 -4.996 0.377 RESID 24 (E): -1.562 -0.382 -2.905 -0.846 -4.406 -0.372 RESID 25 (K): 0.531 -0.076 -4.911 -2.517 -2.631 -0.857 RESID 26 (L): 2.149 0.094 -6.063 -2.372 -2.862 0.997 RESID 27 (K): 2.992 0.003 -1.361 -2.131 -2.549 0.118 RESID 28 (S): 1.304 0.101 5.680 -2.932 -3.516 0.009 RESID 29 (G): -1.110 ----- 5.654 -2.489 ----- -0.177 RESID 30 (E): 1.919 -0.213 2.932 -0.958 -3.471 -0.113 RESID 31 (K): 1.759 -0.443 -0.176 -1.108 -3.138 0.488 RESID 32 (F): -1.044 -0.593 0.413 -1.881 -1.984 -0.265 RESID 33 (G): -2.774 ----- 3.646 -2.410 ----- 0.512 RESID 34 (K): -0.454 -0.115 -1.134 -2.404 -2.013 -1.083 RESID 35 (L): 2.152 -0.593 -1.732 -0.778 -4.035 -0.065 RESID 36 (A): -2.333 -0.253 -2.355 -2.098 -3.586 0.524 RESID 37 (K): 1.490 -0.386 -1.233 -0.939 -2.734 -0.281 RESID 38 (E): -2.466 -0.367 -1.017 -1.057 -2.905 0.331 RESID 39 (L): -5.274 0.432 -0.544 -4.864 -0.507 0.198 RESID 40 (S): -3.264 0.201 1.524 -5.352 -0.030 0.352 RESID 41 (I): 0.059 0.306 2.262 -2.980 -3.957 1.006 RESID 42 (D): -0.416 0.341 2.145 -4.731 -3.487 -0.417 RESID 43 (S): 0.397 -0.009 3.032 -2.891 -3.526 -0.180 RESID 44 (G): 2.090 ----- 6.283 -0.911 ----- 0.108 RESID 45 (S): -6.442 -0.042 1.155 -2.278 -1.169 -0.566 RESID 46 (A): 6.558 -0.732 -3.655 -0.444 -2.553 0.690 RESID 47 (K): -5.457 -0.115 0.302 -2.613 -3.796 -0.619 RESID 48 (K): 2.681 0.031 1.928 -3.408 -3.109 -0.445 RESID 49 (N): -1.781 -0.037 4.707 -2.339 -4.124 -0.170 RESID 50 (G): 1.421 ----- 7.346 -3.286 ----- -0.286 RESID 51 (N): -0.821 0.075 3.903 0.522 -2.675 -1.077 RESID 52 (L): 7.428 0.019 -0.857 -3.845 -1.286 0.697 RESID 53 (G): 1.546 ----- 8.719 -3.729 ----- 0.614 RESID 54 (Y): -7.657 0.095 -0.708 -2.505 -1.971 -0.164 RESID 55 (F): -3.895 -0.067 8.474 -3.110 -3.863 0.367 RESID 56 (T): 1.926 1.221 5.064 -3.125 -1.543 0.120 RESID 57 (K): 0.379 -0.348 0.270 -1.673 -2.257 0.186 RESID 58 (G): 2.036 ----- 5.259 -2.789 ----- 1.529 RESID 59 (M): -0.049 -0.287 2.952 -0.791 -1.442 -0.372 RESID 60 (M): 1.012 -0.183 4.065 -4.823 -4.448 1.053 RESID 61 (V): -1.968 -0.377 0.243 -0.396 -4.233 0.049 RESID 62 (K): 2.585 -0.066 ----- -1.871 -3.679 -0.191 RESID 63 (P): ----- -0.062 -0.632 -0.555 -1.409 ----- RESID 64 (F): -4.408 -0.757 4.456 -2.318 -2.936 -1.307 RESID 65 (E): -0.243 -0.118 -0.810 -1.800 -1.984 0.036 RESID 66 (D): -2.171 0.056 0.211 -2.503 -3.194 1.156 RESID 67 (A): -1.392 -0.231 -1.910 -0.260 -1.036 -0.127 RESID 68 (A): 0.285 -0.379 -0.981 -0.039 -4.593 1.970 RESID 69 (F): -2.717 -0.818 3.003 2.412 -4.697 1.388 RESID 70 (K): -4.207 -0.062 1.351 -3.223 -0.867 -1.067 RESID 71 (L): -1.509 -0.340 0.612 -1.606 -2.604 -0.418 RESID 72 (Q): 3.265 -0.036 2.441 -3.584 -4.442 0.781 RESID 73 (V): 0.684 -0.985 1.290 0.516 -2.660 0.340 RESID 74 (G): 2.586 ----- 8.028 -2.672 ----- 0.504 RESID 75 (E): 2.013 -0.477 5.640 -1.113 -2.995 -0.042 RESID 76 (V): -0.895 0.505 1.616 -4.737 -1.851 -0.497 RESID 77 (S): 3.417 -0.309 7.506 -1.312 -2.383 0.548 RESID 78 (E): -3.943 -0.029 ----- -0.198 -4.159 -1.007 RESID 79 (P): ----- 0.237 1.934 -2.378 -2.416 ----- RESID 80 (I): 2.582 0.421 3.317 -5.202 -0.047 1.510 RESID 81 (K): -1.144 0.051 3.513 -3.892 -1.520 -0.172 RESID 82 (S): 2.786 0.035 5.577 -2.328 -1.685 1.268 RESID 83 (E): -1.142 0.097 1.511 -3.138 -2.671 0.785 RESID 84 (F): -0.233 -0.058 3.855 -3.070 -3.052 0.992 RESID 85 (G): 1.845 ----- 11.690 -2.628 ----- -0.133 RESID 86 (Y): -3.648 0.261 4.351 -3.955 0.204 1.076 RESID 87 (H): -3.537 0.350 ----- -4.437 -3.311 1.096 RESID 88 (I): -4.609 -0.422 3.896 0.303 0.797 0.874 RESID 89 (I): -0.134 0.309 6.082 -3.303 -0.402 0.565 RESID 90 (K): -1.665 0.159 4.162 -2.805 -2.708 0.093 RESID 91 (R): -0.567 0.536 4.460 -4.361 -3.672 -0.383 RESID 92 (F): 3.472 -0.056 3.608 -2.264 -1.562 1.032 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 88 Average Difference: -0.058 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 99 Average Difference: 0.034 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 4.296 ppm Count: 85 Average Difference: -2.291 +/- 3.656 ppm DATA CS_STAT_INFO CA RMS: 2.841 ppm Count: 91 Average Difference: 2.411 +/- 1.511 ppm DATA CS_STAT_INFO CB RMS: 2.952 ppm Count: 83 Average Difference: 2.597 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 88 Average Difference: -0.164 +/- 0.689 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.588 -0.119 RESID 2 (P): CA 60.249 60.249 62.658 -2.409 RESID 2 (P): CB 29.536 29.536 31.967 -2.431 RESID 3 (S): N 116.356 116.356 118.384 -2.028 RESID 3 (S): HA 4.457 4.457 4.574 -0.117 RESID 3 (S): CA 55.255 55.255 56.913 -1.658 RESID 3 (S): CB 61.066 61.066 64.819 -3.753 RESID 3 (S): H 8.502 8.502 8.306 0.196 RESID 4 (N): N 120.863 120.863 118.281 2.582 RESID 4 (N): HA 4.696 4.696 4.659 0.037 RESID 4 (N): C 180.499 180.499 174.588 5.911 RESID 4 (N): CA 50.736 50.736 54.224 -3.488 RESID 4 (N): CB 35.801 35.801 38.896 -3.095 RESID 4 (N): H 8.463 8.463 8.586 -0.123 RESID 5 (K): N 119.444 119.444 116.064 3.380 RESID 5 (K): HA 5.096 5.096 5.060 0.036 RESID 5 (K): C 179.306 179.306 174.879 4.427 RESID 5 (K): CA 51.949 51.949 54.552 -2.603 RESID 5 (K): CB 32.641 32.641 36.785 -4.144 RESID 5 (K): H 7.965 7.965 7.294 0.671 RESID 6 (I): N 115.941 115.941 113.917 2.024 RESID 6 (I): HA 4.561 4.561 3.722 0.839 RESID 6 (I): C 183.130 183.130 174.480 8.650 RESID 6 (I): CA 56.718 56.718 58.858 -2.140 RESID 6 (I): CB 39.704 39.704 42.114 -2.410 RESID 6 (I): H 8.133 8.133 7.986 0.147 RESID 7 (K): N 122.265 122.265 123.576 -1.311 RESID 7 (K): HA 4.755 4.755 4.694 0.061 RESID 7 (K): C 177.364 177.364 176.930 0.434 RESID 7 (K): CA 51.228 51.228 57.553 -6.325 RESID 7 (K): CB 31.186 31.186 33.235 -2.049 RESID 7 (K): H 8.155 8.155 8.307 -0.152 RESID 8 (C): N 118.452 118.452 119.307 -0.855 RESID 8 (C): HA 5.755 5.755 5.206 0.549 RESID 8 (C): C 181.803 181.803 172.536 9.267 RESID 8 (C): CA 53.600 53.600 57.699 -4.099 RESID 8 (C): CB 30.585 30.585 30.423 0.162 RESID 8 (C): H 7.243 7.243 8.435 -1.192 RESID 9 (S): N 115.559 115.559 115.152 0.407 RESID 9 (S): HA 5.777 5.777 5.362 0.415 RESID 9 (S): C 181.609 181.609 173.316 8.293 RESID 9 (S): CA 53.256 53.256 57.075 -3.820 RESID 9 (S): CB 64.431 64.431 65.687 -1.256 RESID 9 (S): H 9.148 9.148 8.402 0.746 RESID 10 (H): N 119.227 119.227 113.980 5.247 RESID 10 (H): HA 6.491 6.491 5.301 1.190 RESID 10 (H): CA 51.244 51.244 56.010 -4.766 RESID 10 (H): CB 34.648 34.648 32.372 2.276 RESID 10 (H): H 9.626 9.626 8.898 0.729 RESID 11 (I): N 121.859 121.859 121.484 0.375 RESID 11 (I): HA 3.408 3.408 4.361 -0.953 RESID 11 (I): C 182.235 182.235 174.223 8.012 RESID 11 (I): CA 58.608 58.608 60.038 -1.430 RESID 11 (I): CB 38.557 38.557 41.504 -2.946 RESID 11 (I): H 8.978 8.978 8.878 0.100 RESID 12 (L): N 128.789 128.789 128.809 -0.020 RESID 12 (L): HA 5.048 5.048 5.435 -0.387 RESID 12 (L): C 180.111 180.111 176.506 3.605 RESID 12 (L): CA 49.529 49.529 53.032 -3.503 RESID 12 (L): CB 42.274 42.274 43.169 -0.895 RESID 12 (L): H 7.659 7.659 8.041 -0.382 RESID 13 (V): N 117.652 117.652 119.630 -1.978 RESID 13 (V): HA 4.923 4.923 4.807 0.116 RESID 13 (V): C 178.956 178.956 175.464 3.492 RESID 13 (V): CA 56.356 56.356 59.678 -3.322 RESID 13 (V): CB 32.245 32.245 34.859 -2.614 RESID 13 (V): H 8.916 8.916 7.919 0.997 RESID 14 (S): N 115.236 115.236 114.698 0.538 RESID 14 (S): HA 4.591 4.591 4.580 0.011 RESID 14 (S): C 179.440 179.440 174.255 5.185 RESID 14 (S): CA 58.302 58.302 59.151 -0.849 RESID 14 (S): CB 61.585 61.585 63.298 -1.713 RESID 14 (S): H 8.799 8.799 8.487 0.312 RESID 15 (K): N 117.100 117.100 119.095 -1.995 RESID 15 (K): HA 4.813 4.813 4.851 -0.038 RESID 15 (K): C 178.183 178.183 176.499 1.684 RESID 15 (K): CA 51.798 51.798 55.209 -3.412 RESID 15 (K): CB 32.956 32.956 34.106 -1.150 RESID 15 (K): H 7.749 7.749 7.611 0.138 RESID 16 (Q): N 126.339 126.339 121.703 4.636 RESID 16 (Q): HA 2.545 2.545 3.542 -0.997 RESID 16 (Q): C 176.604 176.604 177.771 -1.167 RESID 16 (Q): CA 56.439 56.439 58.417 -1.978 RESID 16 (Q): CB 24.764 24.764 27.722 -2.958 RESID 16 (Q): H 8.810 8.810 9.193 -0.383 RESID 17 (S): N 112.691 112.691 114.143 -1.452 RESID 17 (S): HA 3.841 3.841 4.212 -0.371 RESID 17 (S): C 176.880 176.880 175.632 1.248 RESID 17 (S): CA 58.169 58.169 60.816 -2.647 RESID 17 (S): CB 58.144 58.144 62.624 -4.480 RESID 17 (S): H 8.637 8.637 8.518 0.119 RESID 18 (E): N 122.640 122.640 120.427 2.213 RESID 18 (E): HA 4.044 4.044 4.317 -0.273 RESID 18 (E): C 176.035 176.035 177.766 -1.731 RESID 18 (E): CA 55.051 55.051 57.860 -2.809 RESID 18 (E): CB 26.903 26.903 30.285 -3.382 RESID 18 (E): H 6.560 6.560 7.655 -1.095 RESID 19 (A): N 122.963 122.963 123.214 -0.251 RESID 19 (A): HA 3.805 3.805 4.097 -0.292 RESID 19 (A): C 175.728 175.728 179.395 -3.667 RESID 19 (A): CA 51.950 51.950 55.124 -3.174 RESID 19 (A): CB 14.490 14.490 18.741 -4.251 RESID 19 (A): H 7.435 7.435 7.712 -0.277 RESID 20 (L): N 117.683 117.683 118.110 -0.427 RESID 20 (L): HA 3.901 3.901 4.056 -0.155 RESID 20 (L): C 174.983 174.983 178.220 -3.237 RESID 20 (L): CA 55.009 55.009 56.315 -1.306 RESID 20 (L): CB 38.841 38.841 41.967 -3.126 RESID 20 (L): H 8.204 8.204 8.271 -0.067 RESID 21 (A): N 122.191 122.191 121.950 0.241 RESID 21 (A): HA 4.144 4.144 4.170 -0.026 RESID 21 (A): C 173.510 173.510 178.875 -5.365 RESID 21 (A): CA 52.086 52.086 54.301 -2.215 RESID 21 (A): CB 14.862 14.862 18.037 -3.175 RESID 21 (A): H 7.432 7.432 7.294 0.138 RESID 22 (I): N 120.079 120.079 118.404 1.675 RESID 22 (I): HA 3.403 3.403 3.909 -0.506 RESID 22 (I): C 177.128 177.128 176.986 0.142 RESID 22 (I): CA 62.278 62.278 62.755 -0.477 RESID 22 (I): CB 34.307 34.307 37.151 -2.844 RESID 22 (I): H 7.649 7.649 7.622 0.027 RESID 23 (M): N 118.682 118.682 113.425 5.257 RESID 23 (M): HA 4.260 4.260 4.581 -0.321 RESID 23 (M): C 175.086 175.086 175.949 -0.863 RESID 23 (M): CA 54.737 54.737 56.833 -2.096 RESID 23 (M): CB 27.240 27.240 33.174 -5.934 RESID 23 (M): H 8.008 8.008 7.465 0.543 RESID 24 (E): N 118.261 118.261 117.477 0.784 RESID 24 (E): HA 4.005 4.005 4.359 -0.354 RESID 24 (E): C 175.157 175.157 177.868 -2.711 RESID 24 (E): CA 56.463 56.463 56.892 -0.430 RESID 24 (E): CB 26.251 26.251 30.195 -3.944 RESID 24 (E): H 7.527 7.527 7.349 0.178 RESID 25 (K): N 121.138 121.138 120.711 0.427 RESID 25 (K): HA 4.009 4.009 4.120 -0.111 RESID 25 (K): C 174.603 174.603 178.794 -4.191 RESID 25 (K): CA 56.861 56.861 58.404 -1.542 RESID 25 (K): CB 29.809 29.809 32.281 -2.472 RESID 25 (K): H 7.645 7.645 8.054 -0.409 RESID 26 (L): N 121.410 121.410 118.623 2.787 RESID 26 (L): HA 4.181 4.181 4.149 0.032 RESID 26 (L): C 172.921 172.921 178.720 -5.799 RESID 26 (L): CA 54.907 54.907 57.349 -2.442 RESID 26 (L): CB 38.505 38.505 41.312 -2.807 RESID 26 (L): H 8.617 8.617 7.934 0.683 RESID 27 (K): N 121.975 121.975 118.043 3.932 RESID 27 (K): HA 4.023 4.023 4.047 -0.024 RESID 27 (K): C 176.493 176.493 177.354 -0.861 RESID 27 (K): CA 56.612 56.612 58.620 -2.007 RESID 27 (K): CB 29.258 29.258 32.303 -3.045 RESID 27 (K): H 8.239 8.239 7.702 0.537 RESID 28 (S): N 113.123 113.123 111.799 1.324 RESID 28 (S): HA 4.472 4.472 4.405 0.067 RESID 28 (S): C 180.378 180.378 174.784 5.594 RESID 28 (S): CA 56.232 56.232 59.143 -2.911 RESID 28 (S): CB 60.798 60.798 64.429 -3.631 RESID 28 (S): H 7.620 7.620 7.844 -0.224 RESID 29 (G): N 107.497 107.497 108.464 -0.967 RESID 29 (G): C 179.552 179.552 173.473 6.079 RESID 29 (G): CA 42.048 42.048 44.610 -2.562 RESID 29 (G): H 7.667 7.667 7.746 -0.079 RESID 30 (E): N 121.320 121.320 119.071 2.249 RESID 30 (E): HA 4.223 4.223 4.502 -0.279 RESID 30 (E): C 178.900 178.900 175.629 3.271 RESID 30 (E): CA 54.202 54.202 54.943 -0.741 RESID 30 (E): CB 27.081 27.081 30.773 -3.692 RESID 30 (E): H 7.690 7.690 7.668 0.022 RESID 31 (K): N 122.239 122.239 120.032 2.207 RESID 31 (K): HA 4.231 4.231 4.687 -0.456 RESID 31 (K): C 177.152 177.152 176.664 0.488 RESID 31 (K): CA 53.334 53.334 54.483 -1.149 RESID 31 (K): CB 30.136 30.136 34.015 -3.879 RESID 31 (K): H 8.793 8.793 8.232 0.561 RESID 32 (F): N 126.167 126.167 125.680 0.487 RESID 32 (F): HA 3.635 3.635 4.197 -0.562 RESID 32 (F): C 177.437 177.437 177.211 0.226 RESID 32 (F): CA 60.082 60.082 62.185 -2.103 RESID 32 (F): CB 37.526 37.526 39.547 -2.021 RESID 32 (F): H 9.002 9.002 9.083 -0.081 RESID 33 (G): N 103.648 103.648 106.061 -2.413 RESID 33 (G): C 179.280 179.280 175.946 3.334 RESID 33 (G): CA 44.159 44.159 46.731 -2.572 RESID 33 (G): H 9.168 9.168 8.704 0.465 RESID 34 (K): N 120.972 120.972 120.917 0.055 RESID 34 (K): HA 3.970 3.970 4.094 -0.124 RESID 34 (K): C 176.326 176.326 177.278 -0.952 RESID 34 (K): CA 56.242 56.242 58.489 -2.247 RESID 34 (K): CB 30.335 30.335 32.353 -2.018 RESID 34 (K): H 6.642 6.642 7.450 -0.808 RESID 35 (L): N 118.154 118.154 116.355 1.799 RESID 35 (L): HA 3.903 3.903 4.424 -0.521 RESID 35 (L): C 175.872 175.872 177.595 -1.723 RESID 35 (L): CA 54.492 54.492 55.394 -0.902 RESID 35 (L): CB 38.770 38.770 42.686 -3.916 RESID 35 (L): H 7.425 7.425 7.526 -0.101 RESID 36 (A): N 120.438 120.438 122.859 -2.421 RESID 36 (A): HA 3.690 3.690 3.954 -0.264 RESID 36 (A): C 176.117 176.117 178.276 -2.159 RESID 36 (A): CA 52.574 52.574 54.532 -1.958 RESID 36 (A): CB 14.731 14.731 18.406 -3.675 RESID 36 (A): H 8.229 8.229 7.960 0.269 RESID 37 (K): N 116.463 116.463 116.873 -0.410 RESID 37 (K): HA 4.047 4.047 4.388 -0.341 RESID 37 (K): C 175.232 175.232 176.226 -0.994 RESID 37 (K): CA 56.418 56.418 57.052 -0.634 RESID 37 (K): CB 29.957 29.957 32.427 -2.470 RESID 37 (K): H 7.568 7.568 7.893 -0.325 RESID 38 (E): N 115.319 115.319 117.670 -2.351 RESID 38 (E): HA 4.034 4.034 4.377 -0.343 RESID 38 (E): C 176.423 176.423 177.482 -1.059 RESID 38 (E): CA 55.769 55.769 57.062 -1.293 RESID 38 (E): CB 28.289 28.289 31.331 -3.042 RESID 38 (E): H 7.766 7.766 7.498 0.268 RESID 39 (L): N 114.689 114.689 119.924 -5.235 RESID 39 (L): HA 4.495 4.495 4.092 0.403 RESID 39 (L): C 177.452 177.452 177.807 -0.355 RESID 39 (L): CA 52.045 52.045 56.830 -4.785 RESID 39 (L): CB 41.820 41.820 42.358 -0.538 RESID 39 (L): H 8.214 8.214 7.994 0.220 RESID 40 (S): N 110.112 110.112 113.574 -3.462 RESID 40 (S): HA 4.617 4.617 4.399 0.218 RESID 40 (S): C 177.179 177.179 175.627 1.552 RESID 40 (S): CA 54.102 54.102 59.585 -5.483 RESID 40 (S): CB 62.559 62.559 62.655 -0.096 RESID 40 (S): H 7.848 7.848 7.512 0.336 RESID 41 (I): N 119.941 119.941 119.877 0.064 RESID 41 (I): HA 4.370 4.370 4.039 0.331 RESID 41 (I): C 178.010 178.010 175.779 2.231 RESID 41 (I): CA 58.878 58.878 61.890 -3.012 RESID 41 (I): CB 34.345 34.345 38.272 -3.927 RESID 41 (I): H 9.126 9.126 8.108 1.018 RESID 42 (D): N 120.547 120.547 121.120 -0.573 RESID 42 (D): HA 4.833 4.833 4.468 0.365 RESID 42 (D): C 179.215 179.215 177.018 2.197 RESID 42 (D): CA 49.318 49.318 53.852 -4.534 RESID 42 (D): CB 37.216 37.216 40.842 -3.626 RESID 42 (D): H 7.476 7.476 7.870 -0.394 RESID 43 (S): N 122.805 122.805 123.646 -0.841 RESID 43 (S): HA 4.115 4.115 4.190 -0.075 RESID 43 (S): C 178.349 178.349 176.061 2.288 RESID 43 (S): CA 58.425 58.425 60.435 -2.010 RESID 43 (S): CB 59.904 59.904 63.080 -3.176 RESID 43 (S): H 8.215 8.215 8.442 -0.227 RESID 44 (G): N 107.974 107.974 109.198 -1.224 RESID 44 (G): C 179.677 179.677 173.253 6.424 RESID 44 (G): CA 43.811 43.811 44.588 -0.777 RESID 44 (G): H 8.384 8.384 8.446 -0.062 RESID 45 (S): N 110.539 110.539 117.049 -6.510 RESID 45 (S): HA 4.493 4.493 4.510 -0.017 RESID 45 (S): C 176.530 176.530 175.090 1.440 RESID 45 (S): CA 56.718 56.718 59.111 -2.393 RESID 45 (S): CB 62.291 62.291 63.411 -1.120 RESID 45 (S): H 7.177 7.177 7.767 -0.590 RESID 46 (A): N 132.579 132.579 125.597 6.982 RESID 46 (A): HA 3.738 3.738 4.526 -0.788 RESID 46 (A): C 175.404 175.404 179.227 -3.823 RESID 46 (A): CA 54.187 54.187 54.592 -0.405 RESID 46 (A): CB 15.937 15.937 18.462 -2.525 RESID 46 (A): H 8.726 8.726 8.008 0.719 RESID 47 (K): N 111.990 111.990 116.916 -4.926 RESID 47 (K): HA 4.107 4.107 4.223 -0.116 RESID 47 (K): C 177.450 177.450 177.363 0.087 RESID 47 (K): CA 55.109 55.109 57.633 -2.524 RESID 47 (K): CB 28.849 28.849 32.633 -3.784 RESID 47 (K): H 7.668 7.668 8.243 -0.575 RESID 48 (K): N 118.900 118.900 117.039 1.861 RESID 48 (K): HA 4.603 4.603 4.563 0.040 RESID 48 (K): C 177.786 177.786 175.655 2.131 RESID 48 (K): CA 51.514 51.514 54.851 -3.337 RESID 48 (K): CB 28.458 28.458 31.730 -3.272 RESID 48 (K): H 7.382 7.382 7.682 -0.300 RESID 49 (N): N 115.995 115.995 117.792 -1.797 RESID 49 (N): HA 4.258 4.258 4.313 -0.055 RESID 49 (N): C 180.354 180.354 175.761 4.593 RESID 49 (N): CA 52.414 52.414 54.624 -2.210 RESID 49 (N): CB 33.322 33.322 37.573 -4.251 RESID 49 (N): H 8.021 8.021 8.245 -0.224 RESID 50 (G): N 104.621 104.621 102.123 2.498 RESID 50 (G): C 180.665 180.665 173.461 7.204 RESID 50 (G): CA 42.533 42.533 45.896 -3.363 RESID 50 (G): H 8.512 8.512 8.858 -0.346 RESID 51 (N): N 118.054 118.054 118.888 -0.834 RESID 51 (N): HA 4.799 4.799 4.653 0.146 RESID 51 (N): C 179.848 179.848 176.130 3.718 RESID 51 (N): CA 52.093 52.093 51.264 0.829 RESID 51 (N): CB 35.797 35.797 38.478 -2.681 RESID 51 (N): H 7.146 7.146 8.067 -0.921 RESID 52 (L): N 126.673 126.673 120.575 6.098 RESID 52 (L): HA 4.320 4.320 4.281 0.039 RESID 52 (L): C 176.682 176.682 177.377 -0.695 RESID 52 (L): CA 51.441 51.441 55.177 -3.736 RESID 52 (L): CB 40.462 40.462 41.723 -1.261 RESID 52 (L): H 8.607 8.607 7.672 0.935 RESID 53 (G): N 108.525 108.525 106.892 1.633 RESID 53 (G): C 182.708 182.708 173.869 8.839 RESID 53 (G): CA 41.602 41.602 45.279 -3.678 RESID 53 (G): H 8.121 8.121 7.424 0.697 RESID 54 (Y): N 114.992 114.992 122.972 -7.980 RESID 54 (Y): HA 5.182 5.182 5.115 0.067 RESID 54 (Y): C 176.195 176.195 176.542 -0.347 RESID 54 (Y): CA 55.026 55.026 57.622 -2.596 RESID 54 (Y): CB 37.395 37.395 39.382 -1.987 RESID 54 (Y): H 8.187 8.187 8.475 -0.288 RESID 55 (F): N 118.041 118.041 123.471 -5.430 RESID 55 (F): HA 5.103 5.103 5.014 0.089 RESID 55 (F): C 181.875 181.875 173.327 8.548 RESID 55 (F): CA 52.925 52.925 56.300 -3.375 RESID 55 (F): CB 38.167 38.167 41.520 -3.353 RESID 55 (F): H 9.093 9.093 8.577 0.516 RESID 56 (T): N 109.577 109.577 108.232 1.345 RESID 56 (T): HA 5.267 5.267 4.078 1.189 RESID 56 (T): C 178.403 178.403 173.709 4.694 RESID 56 (T): CA 56.522 56.522 59.796 -3.274 RESID 56 (T): CB 69.673 69.673 71.404 -1.731 RESID 56 (T): H 7.949 7.949 7.863 0.086 RESID 57 (K): N 121.639 121.639 121.859 -0.220 RESID 57 (K): HA 3.995 3.995 4.247 -0.252 RESID 57 (K): C 176.706 176.706 176.421 0.285 RESID 57 (K): CA 55.695 55.695 57.604 -1.909 RESID 57 (K): CB 29.384 29.384 31.235 -1.851 RESID 57 (K): H 8.703 8.703 8.643 0.060 RESID 58 (G): N 114.416 114.416 112.133 2.283 RESID 58 (G): C 180.079 180.079 175.005 5.074 RESID 58 (G): CA 42.359 42.359 45.151 -2.792 RESID 58 (G): H 10.495 10.495 8.532 1.963 RESID 59 (M): N 118.231 118.231 118.276 -0.045 RESID 59 (M): HA 4.366 4.366 4.555 -0.189 RESID 59 (M): C 178.798 178.798 175.525 3.273 RESID 59 (M): CA 55.129 55.129 55.703 -0.574 RESID 59 (M): CB 32.196 32.196 32.947 -0.751 RESID 59 (M): H 7.681 7.681 7.962 -0.281 RESID 60 (M): N 118.667 118.667 117.312 1.355 RESID 60 (M): HA 4.629 4.629 4.782 -0.153 RESID 60 (M): C 178.834 178.834 175.190 3.644 RESID 60 (M): CA 49.108 49.108 53.624 -4.516 RESID 60 (M): CB 30.952 30.952 34.994 -4.042 RESID 60 (M): H 8.905 8.905 7.534 1.371 RESID 61 (V): N 114.198 114.198 116.776 -2.578 RESID 61 (V): HA 4.156 4.156 4.410 -0.254 RESID 61 (V): C 176.731 176.731 176.314 0.417 RESID 61 (V): CA 59.365 59.365 60.199 -0.834 RESID 61 (V): CB 29.681 29.681 33.803 -4.122 RESID 61 (V): H 8.062 8.062 8.012 0.050 RESID 62 (K): N 124.862 124.862 122.375 2.487 RESID 62 (K): HA 4.149 4.149 4.203 -0.054 RESID 62 (K): CA 58.246 58.246 60.107 -1.861 RESID 62 (K): CB 27.150 27.150 30.807 -3.657 RESID 62 (K): H 8.736 8.736 8.872 -0.136 RESID 63 (P): HA 4.398 4.398 4.352 0.046 RESID 63 (P): C 174.841 174.841 175.464 -0.623 RESID 63 (P): CA 62.928 62.928 63.508 -0.580 RESID 63 (P): CB 28.227 28.227 29.809 -1.583 RESID 64 (F): N 115.340 115.340 118.510 -3.170 RESID 64 (F): HA 3.634 3.634 4.420 -0.786 RESID 64 (F): C 178.782 178.782 174.525 4.257 RESID 64 (F): CA 57.693 57.693 59.397 -1.704 RESID 64 (F): CB 37.274 37.274 40.019 -2.745 RESID 64 (F): H 6.870 6.870 7.998 -1.128 RESID 65 (E): N 120.356 120.356 120.453 -0.097 RESID 65 (E): HA 3.952 3.952 4.134 -0.182 RESID 65 (E): C 177.209 177.209 178.094 -0.885 RESID 65 (E): CA 57.784 57.784 59.744 -1.960 RESID 65 (E): CB 28.089 28.089 30.058 -1.969 RESID 65 (E): H 8.429 8.429 8.342 0.087 RESID 66 (D): N 117.560 117.560 120.093 -2.533 RESID 66 (D): HA 4.303 4.303 4.254 0.049 RESID 66 (D): C 176.337 176.337 176.759 -0.422 RESID 66 (D): CA 54.027 54.027 56.889 -2.862 RESID 66 (D): CB 37.522 37.522 40.664 -3.142 RESID 66 (D): H 8.925 8.925 7.608 1.317 RESID 67 (A): N 117.959 117.959 119.003 -1.044 RESID 67 (A): HA 4.125 4.125 4.282 -0.157 RESID 67 (A): C 174.155 174.155 176.348 -2.193 RESID 67 (A): CA 51.107 51.107 51.283 -0.176 RESID 67 (A): CB 17.222 17.222 17.797 -0.575 RESID 67 (A): H 6.805 6.805 7.988 -1.183 RESID 68 (A): N 120.884 120.884 120.814 0.070 RESID 68 (A): HA 3.673 3.673 3.976 -0.303 RESID 68 (A): C 175.535 175.535 176.939 -1.404 RESID 68 (A): CA 52.324 52.324 52.855 -0.531 RESID 68 (A): CB 15.955 15.955 20.325 -4.370 RESID 68 (A): H 8.836 8.836 6.768 2.068 RESID 69 (F): N 110.173 110.173 111.520 -1.347 RESID 69 (F): HA 4.002 4.002 4.848 -0.846 RESID 69 (F): C 178.751 178.751 176.039 2.712 RESID 69 (F): CA 58.480 58.480 56.069 2.411 RESID 69 (F): CB 34.828 34.828 39.322 -4.494 RESID 69 (F): H 8.087 8.087 6.702 1.385 RESID 70 (K): N 116.963 116.963 120.447 -3.484 RESID 70 (K): HA 4.378 4.378 4.348 0.030 RESID 70 (K): C 177.534 177.534 176.782 0.752 RESID 70 (K): CA 53.602 53.602 57.286 -3.684 RESID 70 (K): CB 31.105 31.105 32.207 -1.102 RESID 70 (K): H 6.997 6.997 8.204 -1.207 RESID 71 (L): N 118.952 118.952 120.106 -1.154 RESID 71 (L): HA 4.194 4.194 4.298 -0.104 RESID 71 (L): C 176.388 176.388 176.898 -0.510 RESID 71 (L): CA 51.970 51.970 54.771 -2.801 RESID 71 (L): CB 39.942 39.942 42.388 -2.446 RESID 71 (L): H 6.933 6.933 7.451 -0.518 RESID 72 (Q): N 121.738 121.738 119.427 2.311 RESID 72 (Q): HA 4.320 4.320 4.488 -0.168 RESID 72 (Q): C 177.973 177.973 175.209 2.764 RESID 72 (Q): CA 51.222 51.222 54.617 -3.396 RESID 72 (Q): CB 26.606 26.606 31.131 -4.524 RESID 72 (Q): H 9.040 9.040 8.352 0.688 RESID 73 (V): N 122.076 122.076 120.723 1.353 RESID 73 (V): HA 2.831 2.831 3.791 -0.960 RESID 73 (V): C 177.702 177.702 176.169 1.533 RESID 73 (V): CA 64.398 64.398 64.533 -0.135 RESID 73 (V): CB 27.458 27.458 31.481 -4.023 RESID 73 (V): H 8.759 8.759 8.379 0.380 RESID 74 (G): N 117.298 117.298 114.530 2.768 RESID 74 (G): C 181.597 181.597 173.528 8.069 RESID 74 (G): CA 41.859 41.859 44.623 -2.764 RESID 74 (G): H 8.626 8.626 8.284 0.342 RESID 75 (E): N 122.135 122.135 120.182 1.953 RESID 75 (E): HA 4.136 4.136 4.685 -0.549 RESID 75 (E): C 180.891 180.891 175.670 5.221 RESID 75 (E): CA 53.363 53.363 54.546 -1.183 RESID 75 (E): CB 29.409 29.409 32.088 -2.679 RESID 75 (E): H 7.877 7.877 8.076 -0.199 RESID 76 (V): N 121.950 121.950 124.699 -2.749 RESID 76 (V): HA 4.940 4.940 4.484 0.456 RESID 76 (V): C 177.920 177.920 176.055 1.865 RESID 76 (V): CA 56.931 56.931 61.894 -4.963 RESID 76 (V): CB 31.041 31.041 32.796 -1.755 RESID 76 (V): H 7.877 7.877 8.538 -0.661 RESID 77 (S): N 125.434 125.434 121.921 3.513 RESID 77 (S): HA 4.275 4.275 4.600 -0.325 RESID 77 (S): C 181.544 181.544 173.841 7.703 RESID 77 (S): CA 56.028 56.028 57.963 -1.935 RESID 77 (S): CB 62.729 62.729 64.615 -1.886 RESID 77 (S): H 9.611 9.611 9.212 0.399 RESID 78 (E): N 114.680 114.680 117.704 -3.024 RESID 78 (E): HA 4.611 4.611 4.761 -0.150 RESID 78 (E): CA 52.746 52.746 52.803 -0.057 RESID 78 (E): CB 25.504 25.504 29.735 -4.231 RESID 78 (E): H 7.589 7.589 8.596 -1.007 RESID 79 (P): HA 4.730 4.730 4.522 0.208 RESID 79 (P): C 177.642 177.642 175.723 1.919 RESID 79 (P): CA 60.478 60.478 62.831 -2.353 RESID 79 (P): CB 28.300 28.300 30.701 -2.401 RESID 80 (I): N 127.418 127.418 125.076 2.342 RESID 80 (I): HA 4.500 4.500 4.133 0.367 RESID 80 (I): C 179.315 179.315 175.874 3.441 RESID 80 (I): CA 54.708 54.708 59.211 -4.503 RESID 80 (I): CB 37.118 37.118 37.028 0.090 RESID 80 (I): H 9.614 9.614 8.140 1.474 RESID 81 (K): N 129.156 129.156 129.892 -0.736 RESID 81 (K): HA 4.276 4.276 4.180 0.096 RESID 81 (K): C 179.186 179.186 175.647 3.539 RESID 81 (K): CA 52.880 52.880 57.154 -4.274 RESID 81 (K): CB 30.805 30.805 32.727 -1.922 RESID 81 (K): H 8.637 8.637 8.810 -0.173 RESID 82 (S): N 125.346 125.346 121.459 3.887 RESID 82 (S): HA 4.836 4.836 4.742 0.094 RESID 82 (S): C 179.369 179.369 173.951 5.418 RESID 82 (S): CA 53.893 53.893 56.158 -2.265 RESID 82 (S): CB 64.579 64.579 65.130 -0.551 RESID 82 (S): H 9.532 9.532 8.264 1.268 RESID 83 (E): N 118.760 118.760 120.197 -1.437 RESID 83 (E): HA 4.048 4.048 3.993 0.055 RESID 83 (E): C 177.803 177.803 176.841 0.962 RESID 83 (E): CA 55.358 55.358 58.884 -3.526 RESID 83 (E): CB 26.345 26.345 29.151 -2.805 RESID 83 (E): H 9.535 9.535 8.649 0.886 RESID 84 (F): N 118.360 118.360 116.816 1.544 RESID 84 (F): HA 4.528 4.528 4.578 -0.050 RESID 84 (F): C 179.367 179.367 175.630 3.737 RESID 84 (F): CA 55.118 55.118 57.619 -2.501 RESID 84 (F): CB 37.036 37.036 39.574 -2.538 RESID 84 (F): H 8.803 8.803 7.983 0.820 RESID 85 (G): N 107.365 107.365 106.182 1.183 RESID 85 (G): C 184.805 184.805 173.026 11.779 RESID 85 (G): CA 41.678 41.678 44.297 -2.619 RESID 85 (G): H 7.323 7.323 7.505 -0.182 RESID 86 (Y): N 119.303 119.303 123.067 -3.764 RESID 86 (Y): HA 4.995 4.995 4.739 0.256 RESID 86 (Y): C 180.178 180.178 175.751 4.427 RESID 86 (Y): CA 54.376 54.376 58.325 -3.949 RESID 86 (Y): CB 38.443 38.443 38.397 0.046 RESID 86 (Y): H 8.990 8.990 7.982 1.008 RESID 87 (H): N 120.588 120.588 124.004 -3.416 RESID 87 (H): HA 5.531 5.531 5.187 0.344 RESID 87 (H): CA 51.473 51.473 55.883 -4.410 RESID 87 (H): CB 28.179 28.179 31.542 -3.363 RESID 87 (H): H 9.791 9.791 8.682 1.109 RESID 88 (I): N 122.986 122.986 127.825 -4.839 RESID 88 (I): HA 4.045 4.045 4.477 -0.432 RESID 88 (I): C 179.375 179.375 175.467 3.908 RESID 88 (I): CA 59.223 59.223 59.025 0.198 RESID 88 (I): CB 37.353 37.353 36.668 0.685 RESID 88 (I): H 9.161 9.161 8.221 0.940 RESID 89 (I): N 128.220 128.220 128.709 -0.489 RESID 89 (I): HA 4.781 4.781 4.484 0.297 RESID 89 (I): C 181.174 181.174 175.044 6.130 RESID 89 (I): CA 57.728 57.728 61.065 -3.337 RESID 89 (I): CB 38.596 38.596 38.945 -0.349 RESID 89 (I): H 8.568 8.568 8.364 0.204 RESID 90 (K): N 125.284 125.284 125.866 -0.582 RESID 90 (K): HA 5.164 5.164 5.056 0.108 RESID 90 (K): C 179.565 179.565 175.528 4.037 RESID 90 (K): CA 51.371 51.371 54.548 -3.177 RESID 90 (K): CB 32.655 32.655 35.815 -3.160 RESID 90 (K): H 8.580 8.580 7.979 0.601 RESID 91 (R): N 126.331 126.331 127.021 -0.690 RESID 91 (R): HA 5.017 5.017 4.424 0.593 RESID 91 (R): C 179.376 179.376 175.413 3.963 RESID 91 (R): CA 52.913 52.913 57.496 -4.583 RESID 91 (R): CB 27.562 27.562 31.025 -3.463 RESID 91 (R): H 7.641 7.641 8.175 -0.534 RESID 92 (F): N 127.260 127.260 124.660 2.600 RESID 92 (F): HA 4.506 4.506 4.621 -0.115 RESID 92 (F): C 179.492 179.492 176.498 2.994 RESID 92 (F): CA 56.238 56.238 58.372 -2.134 RESID 92 (F): CB 39.606 39.606 40.604 -0.998 RESID 92 (F): H 9.044 9.044 8.003 1.041 N HA C CA CB H RESID 3 (S): -2.028 -0.117 ----- -1.658 -3.753 0.196 RESID 4 (N): 2.582 0.037 5.911 -3.488 -3.095 -0.123 RESID 5 (K): 3.380 0.036 4.427 -2.603 -4.144 0.671 RESID 6 (I): 2.024 0.839 8.650 -2.140 -2.410 0.147 RESID 7 (K): -1.311 0.061 0.434 -6.325 -2.049 -0.152 RESID 8 (C): -0.855 0.549 9.267 -4.099 0.162 -1.192 RESID 9 (S): 0.407 0.415 8.293 -3.820 -1.256 0.746 RESID 10 (H): 5.247 1.190 ----- -4.766 2.276 0.729 RESID 11 (I): 0.375 -0.953 8.012 -1.430 -2.946 0.100 RESID 12 (L): -0.020 -0.387 3.605 -3.503 -0.895 -0.382 RESID 13 (V): -1.978 0.116 3.492 -3.322 -2.614 0.997 RESID 14 (S): 0.538 0.011 5.185 -0.849 -1.713 0.312 RESID 15 (K): -1.995 -0.038 1.684 -3.412 -1.150 0.138 RESID 16 (Q): 4.636 -0.997 -1.167 -1.978 -2.958 -0.383 RESID 17 (S): -1.452 -0.371 1.248 -2.647 -4.480 0.119 RESID 18 (E): 2.213 -0.273 -1.731 -2.809 -3.382 -1.095 RESID 19 (A): -0.251 -0.292 -3.667 -3.174 -4.251 -0.277 RESID 20 (L): -0.427 -0.155 -3.237 -1.306 -3.126 -0.067 RESID 21 (A): 0.241 -0.026 -5.365 -2.215 -3.175 0.138 RESID 22 (I): 1.675 -0.506 0.142 -0.477 -2.844 0.027 RESID 23 (M): 5.257 -0.321 -0.863 -2.096 -5.934 0.543 RESID 24 (E): 0.784 -0.354 -2.711 -0.430 -3.944 0.178 RESID 25 (K): 0.427 -0.111 -4.191 -1.542 -2.472 -0.409 RESID 26 (L): 2.787 0.032 -5.799 -2.442 -2.807 0.683 RESID 27 (K): 3.932 -0.024 -0.861 -2.007 -3.045 0.537 RESID 28 (S): 1.324 0.067 5.594 -2.911 -3.631 -0.224 RESID 29 (G): -0.967 ----- 6.079 -2.562 ----- -0.079 RESID 30 (E): 2.249 -0.279 3.271 -0.741 -3.692 0.022 RESID 31 (K): 2.207 -0.456 0.488 -1.149 -3.879 0.561 RESID 32 (F): 0.487 -0.562 0.226 -2.103 -2.021 -0.081 RESID 33 (G): -2.413 ----- 3.334 -2.572 ----- 0.465 RESID 34 (K): 0.055 -0.124 -0.952 -2.247 -2.018 -0.808 RESID 35 (L): 1.799 -0.521 -1.723 -0.902 -3.916 -0.101 RESID 36 (A): -2.421 -0.264 -2.159 -1.958 -3.675 0.269 RESID 37 (K): -0.410 -0.341 -0.994 -0.634 -2.470 -0.325 RESID 38 (E): -2.351 -0.343 -1.059 -1.293 -3.042 0.268 RESID 39 (L): -5.235 0.403 -0.355 -4.785 -0.538 0.220 RESID 40 (S): -3.462 0.218 1.552 -5.483 -0.096 0.336 RESID 41 (I): 0.064 0.331 2.231 -3.012 -3.927 1.018 RESID 42 (D): -0.573 0.365 2.197 -4.534 -3.626 -0.394 RESID 43 (S): -0.841 -0.075 2.288 -2.010 -3.176 -0.227 RESID 44 (G): -1.224 ----- 6.424 -0.777 ----- -0.062 RESID 45 (S): -6.510 -0.017 1.440 -2.393 -1.120 -0.590 RESID 46 (A): 6.982 -0.788 -3.823 -0.405 -2.525 0.719 RESID 47 (K): -4.926 -0.116 0.087 -2.524 -3.784 -0.575 RESID 48 (K): 1.861 0.040 2.131 -3.337 -3.272 -0.300 RESID 49 (N): -1.797 -0.055 4.593 -2.210 -4.251 -0.224 RESID 50 (G): 2.498 ----- 7.204 -3.363 ----- -0.346 RESID 51 (N): -0.834 0.146 3.718 0.829 -2.681 -0.921 RESID 52 (L): 6.098 0.039 -0.695 -3.736 -1.261 0.935 RESID 53 (G): 1.633 ----- 8.839 -3.678 ----- 0.697 RESID 54 (Y): -7.980 0.067 -0.347 -2.596 -1.987 -0.288 RESID 55 (F): -5.430 0.089 8.548 -3.375 -3.353 0.516 RESID 56 (T): 1.345 1.189 4.694 -3.274 -1.731 0.086 RESID 57 (K): -0.220 -0.252 0.285 -1.909 -1.851 0.060 RESID 58 (G): 2.283 ----- 5.074 -2.792 ----- 1.963 RESID 59 (M): -0.045 -0.189 3.273 -0.574 -0.751 -0.281 RESID 60 (M): 1.355 -0.153 3.644 -4.516 -4.042 1.371 RESID 61 (V): -2.578 -0.254 0.417 -0.834 -4.122 0.050 RESID 62 (K): 2.487 -0.054 ----- -1.861 -3.657 -0.136 RESID 63 (P): ----- 0.046 -0.623 -0.580 -1.583 ----- RESID 64 (F): -3.170 -0.786 4.257 -1.704 -2.745 -1.128 RESID 65 (E): -0.097 -0.182 -0.885 -1.960 -1.969 0.087 RESID 66 (D): -2.533 0.049 -0.422 -2.862 -3.142 1.317 RESID 67 (A): -1.044 -0.157 -2.193 -0.176 -0.575 -1.183 RESID 68 (A): 0.070 -0.303 -1.404 -0.531 -4.370 2.068 RESID 69 (F): -1.347 -0.846 2.712 2.411 -4.494 1.385 RESID 70 (K): -3.484 0.030 0.752 -3.684 -1.102 -1.207 RESID 71 (L): -1.154 -0.104 -0.510 -2.801 -2.446 -0.518 RESID 72 (Q): 2.311 -0.168 2.764 -3.396 -4.524 0.688 RESID 73 (V): 1.353 -0.960 1.533 -0.135 -4.023 0.380 RESID 74 (G): 2.768 ----- 8.069 -2.764 ----- 0.342 RESID 75 (E): 1.953 -0.549 5.221 -1.183 -2.679 -0.199 RESID 76 (V): -2.749 0.456 1.865 -4.963 -1.755 -0.661 RESID 77 (S): 3.513 -0.325 7.703 -1.935 -1.886 0.399 RESID 78 (E): -3.024 -0.150 ----- -0.057 -4.231 -1.007 RESID 79 (P): ----- 0.208 1.919 -2.353 -2.401 ----- RESID 80 (I): 2.342 0.367 3.441 -4.503 0.090 1.474 RESID 81 (K): -0.736 0.096 3.539 -4.274 -1.922 -0.173 RESID 82 (S): 3.887 0.094 5.418 -2.265 -0.551 1.268 RESID 83 (E): -1.437 0.055 0.962 -3.526 -2.805 0.886 RESID 84 (F): 1.544 -0.050 3.737 -2.501 -2.538 0.820 RESID 85 (G): 1.183 ----- 11.779 -2.619 ----- -0.182 RESID 86 (Y): -3.764 0.256 4.427 -3.949 0.046 1.008 RESID 87 (H): -3.416 0.344 ----- -4.410 -3.363 1.109 RESID 88 (I): -4.839 -0.432 3.908 0.198 0.685 0.940 RESID 89 (I): -0.489 0.297 6.130 -3.337 -0.349 0.204 RESID 90 (K): -0.582 0.108 4.037 -3.177 -3.160 0.601 RESID 91 (R): -0.690 0.593 3.963 -4.583 -3.463 -0.534 RESID 92 (F): 2.600 -0.115 2.994 -2.134 -0.998 1.041 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 88 Average Difference: 0.004 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 99 Average Difference: 0.027 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 4.253 ppm Count: 85 Average Difference: -2.251 +/- 3.630 ppm DATA CS_STAT_INFO CA RMS: 2.822 ppm Count: 91 Average Difference: 2.406 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 2.912 ppm Count: 83 Average Difference: 2.540 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 88 Average Difference: -0.170 +/- 0.696 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.538 -0.069 RESID 2 (P): CA 60.249 60.249 62.343 -2.094 RESID 2 (P): CB 29.536 29.536 33.200 -3.664 RESID 3 (S): N 116.356 116.356 115.882 0.474 RESID 3 (S): HA 4.457 4.457 4.581 -0.124 RESID 3 (S): CA 55.255 55.255 57.784 -2.529 RESID 3 (S): CB 61.066 61.066 63.390 -2.324 RESID 3 (S): H 8.502 8.502 8.417 0.085 RESID 4 (N): N 120.863 120.863 119.237 1.626 RESID 4 (N): HA 4.696 4.696 4.668 0.028 RESID 4 (N): C 180.499 180.499 174.421 6.078 RESID 4 (N): CA 50.736 50.736 53.674 -2.938 RESID 4 (N): CB 35.801 35.801 39.014 -3.212 RESID 4 (N): H 8.463 8.463 8.210 0.253 RESID 5 (K): N 119.444 119.444 117.876 1.568 RESID 5 (K): HA 5.096 5.096 5.073 0.023 RESID 5 (K): C 179.306 179.306 174.998 4.308 RESID 5 (K): CA 51.949 51.949 54.457 -2.508 RESID 5 (K): CB 32.641 32.641 35.654 -3.013 RESID 5 (K): H 7.965 7.965 7.466 0.499 RESID 6 (I): N 115.941 115.941 113.848 2.093 RESID 6 (I): HA 4.561 4.561 3.671 0.890 RESID 6 (I): C 183.130 183.130 174.338 8.792 RESID 6 (I): CA 56.718 56.718 59.317 -2.599 RESID 6 (I): CB 39.704 39.704 41.984 -2.280 RESID 6 (I): H 8.133 8.133 7.896 0.237 RESID 7 (K): N 122.265 122.265 123.053 -0.788 RESID 7 (K): HA 4.755 4.755 4.762 -0.007 RESID 7 (K): C 177.364 177.364 176.958 0.406 RESID 7 (K): CA 51.228 51.228 57.367 -6.139 RESID 7 (K): CB 31.186 31.186 33.349 -2.163 RESID 7 (K): H 8.155 8.155 8.275 -0.120 RESID 8 (C): N 118.452 118.452 119.789 -1.337 RESID 8 (C): HA 5.755 5.755 5.191 0.564 RESID 8 (C): C 181.803 181.803 172.554 9.249 RESID 8 (C): CA 53.600 53.600 57.664 -4.064 RESID 8 (C): CB 30.585 30.585 30.638 -0.053 RESID 8 (C): H 7.243 7.243 8.457 -1.214 RESID 9 (S): N 115.559 115.559 114.945 0.614 RESID 9 (S): HA 5.777 5.777 5.453 0.324 RESID 9 (S): C 181.609 181.609 173.231 8.378 RESID 9 (S): CA 53.256 53.256 56.213 -2.957 RESID 9 (S): CB 64.431 64.431 65.983 -1.552 RESID 9 (S): H 9.148 9.148 8.473 0.675 RESID 10 (H): N 119.227 119.227 113.429 5.798 RESID 10 (H): HA 6.491 6.491 5.292 1.199 RESID 10 (H): CA 51.244 51.244 55.858 -4.614 RESID 10 (H): CB 34.648 34.648 32.338 2.310 RESID 10 (H): H 9.626 9.626 8.840 0.786 RESID 11 (I): N 121.859 121.859 121.244 0.615 RESID 11 (I): HA 3.408 3.408 4.286 -0.878 RESID 11 (I): C 182.235 182.235 174.144 8.091 RESID 11 (I): CA 58.608 58.608 60.174 -1.566 RESID 11 (I): CB 38.557 38.557 41.498 -2.941 RESID 11 (I): H 8.978 8.978 8.902 0.076 RESID 12 (L): N 128.789 128.789 128.766 0.023 RESID 12 (L): HA 5.048 5.048 5.421 -0.373 RESID 12 (L): C 180.111 180.111 176.466 3.645 RESID 12 (L): CA 49.529 49.529 53.028 -3.499 RESID 12 (L): CB 42.274 42.274 43.289 -1.015 RESID 12 (L): H 7.659 7.659 8.030 -0.371 RESID 13 (V): N 117.652 117.652 118.263 -0.611 RESID 13 (V): HA 4.923 4.923 4.760 0.163 RESID 13 (V): C 178.956 178.956 174.880 4.076 RESID 13 (V): CA 56.356 56.356 59.334 -2.978 RESID 13 (V): CB 32.245 32.245 34.438 -2.193 RESID 13 (V): H 8.916 8.916 7.767 1.149 RESID 14 (S): N 115.236 115.236 114.799 0.437 RESID 14 (S): HA 4.591 4.591 4.581 0.010 RESID 14 (S): C 179.440 179.440 174.116 5.324 RESID 14 (S): CA 58.302 58.302 58.317 -0.015 RESID 14 (S): CB 61.585 61.585 63.924 -2.339 RESID 14 (S): H 8.799 8.799 8.531 0.268 RESID 15 (K): N 117.100 117.100 119.280 -2.180 RESID 15 (K): HA 4.813 4.813 4.879 -0.066 RESID 15 (K): C 178.183 178.183 176.815 1.368 RESID 15 (K): CA 51.798 51.798 55.371 -3.573 RESID 15 (K): CB 32.956 32.956 34.441 -1.485 RESID 15 (K): H 7.749 7.749 7.622 0.127 RESID 16 (Q): N 126.339 126.339 121.707 4.632 RESID 16 (Q): HA 2.545 2.545 3.561 -1.016 RESID 16 (Q): C 176.604 176.604 177.825 -1.221 RESID 16 (Q): CA 56.439 56.439 58.530 -2.091 RESID 16 (Q): CB 24.764 24.764 27.644 -2.880 RESID 16 (Q): H 8.810 8.810 9.146 -0.336 RESID 17 (S): N 112.691 112.691 113.793 -1.102 RESID 17 (S): HA 3.841 3.841 4.155 -0.314 RESID 17 (S): C 176.880 176.880 175.034 1.846 RESID 17 (S): CA 58.169 58.169 60.891 -2.722 RESID 17 (S): CB 58.144 58.144 62.784 -4.640 RESID 17 (S): H 8.637 8.637 8.353 0.284 RESID 18 (E): N 122.640 122.640 118.606 4.034 RESID 18 (E): HA 4.044 4.044 4.330 -0.286 RESID 18 (E): C 176.035 176.035 177.429 -1.394 RESID 18 (E): CA 55.051 55.051 57.852 -2.801 RESID 18 (E): CB 26.903 26.903 30.421 -3.518 RESID 18 (E): H 6.560 6.560 7.679 -1.119 RESID 19 (A): N 122.963 122.963 121.984 0.979 RESID 19 (A): HA 3.805 3.805 4.089 -0.284 RESID 19 (A): C 175.728 175.728 179.610 -3.882 RESID 19 (A): CA 51.950 51.950 54.978 -3.028 RESID 19 (A): CB 14.490 14.490 18.913 -4.423 RESID 19 (A): H 7.435 7.435 7.534 -0.099 RESID 20 (L): N 117.683 117.683 119.757 -2.074 RESID 20 (L): HA 3.901 3.901 4.049 -0.148 RESID 20 (L): C 174.983 174.983 178.370 -3.387 RESID 20 (L): CA 55.009 55.009 56.911 -1.902 RESID 20 (L): CB 38.841 38.841 41.885 -3.043 RESID 20 (L): H 8.204 8.204 8.178 0.026 RESID 21 (A): N 122.191 122.191 122.370 -0.179 RESID 21 (A): HA 4.144 4.144 4.123 0.021 RESID 21 (A): C 173.510 173.510 179.065 -5.555 RESID 21 (A): CA 52.086 52.086 54.523 -2.437 RESID 21 (A): CB 14.862 14.862 17.779 -2.917 RESID 21 (A): H 7.432 7.432 8.025 -0.593 RESID 22 (I): N 120.079 120.079 118.361 1.718 RESID 22 (I): HA 3.403 3.403 3.822 -0.419 RESID 22 (I): C 177.128 177.128 177.375 -0.247 RESID 22 (I): CA 62.278 62.278 63.162 -0.884 RESID 22 (I): CB 34.307 34.307 37.179 -2.872 RESID 22 (I): H 7.649 7.649 7.753 -0.104 RESID 23 (M): N 118.682 118.682 116.028 2.654 RESID 23 (M): HA 4.260 4.260 4.462 -0.202 RESID 23 (M): C 175.086 175.086 177.146 -2.060 RESID 23 (M): CA 54.737 54.737 58.017 -3.280 RESID 23 (M): CB 27.240 27.240 32.976 -5.736 RESID 23 (M): H 8.008 8.008 7.625 0.383 RESID 24 (E): N 118.261 118.261 120.094 -1.833 RESID 24 (E): HA 4.005 4.005 4.236 -0.231 RESID 24 (E): C 175.157 175.157 178.300 -3.143 RESID 24 (E): CA 56.463 56.463 58.292 -1.829 RESID 24 (E): CB 26.251 26.251 29.947 -3.696 RESID 24 (E): H 7.527 7.527 7.811 -0.284 RESID 25 (K): N 121.138 121.138 118.743 2.395 RESID 25 (K): HA 4.009 4.009 4.117 -0.108 RESID 25 (K): C 174.603 174.603 179.121 -4.518 RESID 25 (K): CA 56.861 56.861 58.557 -1.696 RESID 25 (K): CB 29.809 29.809 32.443 -2.634 RESID 25 (K): H 7.645 7.645 8.212 -0.567 RESID 26 (L): N 121.410 121.410 119.386 2.024 RESID 26 (L): HA 4.181 4.181 4.053 0.128 RESID 26 (L): C 172.921 172.921 179.149 -6.228 RESID 26 (L): CA 54.907 54.907 57.288 -2.381 RESID 26 (L): CB 38.505 38.505 41.309 -2.804 RESID 26 (L): H 8.617 8.617 7.645 0.972 RESID 27 (K): N 121.975 121.975 119.430 2.545 RESID 27 (K): HA 4.023 4.023 4.028 -0.005 RESID 27 (K): C 176.493 176.493 177.446 -0.953 RESID 27 (K): CA 56.612 56.612 58.591 -1.979 RESID 27 (K): CB 29.258 29.258 31.852 -2.594 RESID 27 (K): H 8.239 8.239 7.682 0.557 RESID 28 (S): N 113.123 113.123 111.554 1.569 RESID 28 (S): HA 4.472 4.472 4.378 0.094 RESID 28 (S): C 180.378 180.378 174.880 5.498 RESID 28 (S): CA 56.232 56.232 58.912 -2.680 RESID 28 (S): CB 60.798 60.798 64.282 -3.484 RESID 28 (S): H 7.620 7.620 7.863 -0.243 RESID 29 (G): N 107.497 107.497 109.276 -1.779 RESID 29 (G): C 179.552 179.552 174.044 5.508 RESID 29 (G): CA 42.048 42.048 44.467 -2.418 RESID 29 (G): H 7.667 7.667 7.894 -0.227 RESID 30 (E): N 121.320 121.320 119.452 1.868 RESID 30 (E): HA 4.223 4.223 4.387 -0.164 RESID 30 (E): C 178.900 178.900 175.675 3.225 RESID 30 (E): CA 54.202 54.202 55.949 -1.747 RESID 30 (E): CB 27.081 27.081 30.531 -3.450 RESID 30 (E): H 7.690 7.690 8.153 -0.463 RESID 31 (K): N 122.239 122.239 120.045 2.194 RESID 31 (K): HA 4.231 4.231 4.653 -0.422 RESID 31 (K): C 177.152 177.152 176.352 0.800 RESID 31 (K): CA 53.334 53.334 54.411 -1.077 RESID 31 (K): CB 30.136 30.136 33.526 -3.390 RESID 31 (K): H 8.793 8.793 8.279 0.514 RESID 32 (F): N 126.167 126.167 126.142 0.025 RESID 32 (F): HA 3.635 3.635 4.195 -0.560 RESID 32 (F): C 177.437 177.437 177.123 0.314 RESID 32 (F): CA 60.082 60.082 62.130 -2.048 RESID 32 (F): CB 37.526 37.526 39.561 -2.035 RESID 32 (F): H 9.002 9.002 9.128 -0.126 RESID 33 (G): N 103.648 103.648 106.323 -2.675 RESID 33 (G): C 179.280 179.280 176.084 3.196 RESID 33 (G): CA 44.159 44.159 47.149 -2.990 RESID 33 (G): H 9.168 9.168 8.813 0.355 RESID 34 (K): N 120.972 120.972 120.229 0.743 RESID 34 (K): HA 3.970 3.970 4.101 -0.131 RESID 34 (K): C 176.326 176.326 177.737 -1.411 RESID 34 (K): CA 56.242 56.242 58.506 -2.264 RESID 34 (K): CB 30.335 30.335 31.943 -1.608 RESID 34 (K): H 6.642 6.642 7.572 -0.930 RESID 35 (L): N 118.154 118.154 116.402 1.752 RESID 35 (L): HA 3.903 3.903 4.450 -0.547 RESID 35 (L): C 175.872 175.872 177.971 -2.099 RESID 35 (L): CA 54.492 54.492 55.828 -1.337 RESID 35 (L): CB 38.770 38.770 42.479 -3.709 RESID 35 (L): H 7.425 7.425 7.529 -0.104 RESID 36 (A): N 120.438 120.438 122.593 -2.155 RESID 36 (A): HA 3.690 3.690 3.993 -0.303 RESID 36 (A): C 176.117 176.117 178.954 -2.837 RESID 36 (A): CA 52.574 52.574 54.924 -2.350 RESID 36 (A): CB 14.731 14.731 18.291 -3.561 RESID 36 (A): H 8.229 8.229 8.180 0.049 RESID 37 (K): N 116.463 116.463 115.023 1.440 RESID 37 (K): HA 4.047 4.047 4.478 -0.431 RESID 37 (K): C 175.232 175.232 176.602 -1.370 RESID 37 (K): CA 56.418 56.418 57.411 -0.993 RESID 37 (K): CB 29.957 29.957 32.648 -2.691 RESID 37 (K): H 7.568 7.568 8.068 -0.500 RESID 38 (E): N 115.319 115.319 117.898 -2.579 RESID 38 (E): HA 4.034 4.034 4.415 -0.381 RESID 38 (E): C 176.423 176.423 177.569 -1.146 RESID 38 (E): CA 55.769 55.769 56.783 -1.014 RESID 38 (E): CB 28.289 28.289 31.187 -2.898 RESID 38 (E): H 7.766 7.766 7.416 0.350 RESID 39 (L): N 114.689 114.689 120.005 -5.316 RESID 39 (L): HA 4.495 4.495 4.061 0.434 RESID 39 (L): C 177.452 177.452 177.865 -0.413 RESID 39 (L): CA 52.045 52.045 56.962 -4.917 RESID 39 (L): CB 41.820 41.820 42.310 -0.490 RESID 39 (L): H 8.214 8.214 8.044 0.170 RESID 40 (S): N 110.112 110.112 113.037 -2.925 RESID 40 (S): HA 4.617 4.617 4.409 0.208 RESID 40 (S): C 177.179 177.179 175.594 1.585 RESID 40 (S): CA 54.102 54.102 59.393 -5.291 RESID 40 (S): CB 62.559 62.559 62.650 -0.091 RESID 40 (S): H 7.848 7.848 7.571 0.277 RESID 41 (I): N 119.941 119.941 119.784 0.157 RESID 41 (I): HA 4.370 4.370 4.082 0.288 RESID 41 (I): C 178.010 178.010 175.721 2.289 RESID 41 (I): CA 58.878 58.878 61.776 -2.898 RESID 41 (I): CB 34.345 34.345 38.344 -3.999 RESID 41 (I): H 9.126 9.126 8.115 1.011 RESID 42 (D): N 120.547 120.547 120.807 -0.260 RESID 42 (D): HA 4.833 4.833 4.466 0.367 RESID 42 (D): C 179.215 179.215 177.122 2.093 RESID 42 (D): CA 49.318 49.318 54.257 -4.939 RESID 42 (D): CB 37.216 37.216 41.363 -4.147 RESID 42 (D): H 7.476 7.476 7.983 -0.507 RESID 43 (S): N 122.805 122.805 122.910 -0.105 RESID 43 (S): HA 4.115 4.115 4.177 -0.062 RESID 43 (S): C 178.349 178.349 176.064 2.285 RESID 43 (S): CA 58.425 58.425 61.199 -2.774 RESID 43 (S): CB 59.904 59.904 63.289 -3.385 RESID 43 (S): H 8.215 8.215 8.615 -0.400 RESID 44 (G): N 107.974 107.974 106.446 1.528 RESID 44 (G): C 179.677 179.677 173.294 6.383 RESID 44 (G): CA 43.811 43.811 44.925 -1.114 RESID 44 (G): H 8.384 8.384 8.171 0.213 RESID 45 (S): N 110.539 110.539 115.156 -4.617 RESID 45 (S): HA 4.493 4.493 4.438 0.055 RESID 45 (S): C 176.530 176.530 174.361 2.169 RESID 45 (S): CA 56.718 56.718 58.824 -2.106 RESID 45 (S): CB 62.291 62.291 63.600 -1.309 RESID 45 (S): H 7.177 7.177 7.571 -0.394 RESID 46 (A): N 132.579 132.579 125.739 6.840 RESID 46 (A): HA 3.738 3.738 4.556 -0.818 RESID 46 (A): C 175.404 175.404 178.704 -3.300 RESID 46 (A): CA 54.187 54.187 54.559 -0.372 RESID 46 (A): CB 15.937 15.937 18.638 -2.701 RESID 46 (A): H 8.726 8.726 8.176 0.550 RESID 47 (K): N 111.990 111.990 116.850 -4.860 RESID 47 (K): HA 4.107 4.107 4.279 -0.172 RESID 47 (K): C 177.450 177.450 176.722 0.728 RESID 47 (K): CA 55.109 55.109 57.322 -2.213 RESID 47 (K): CB 28.849 28.849 32.770 -3.921 RESID 47 (K): H 7.668 7.668 8.174 -0.506 RESID 48 (K): N 118.900 118.900 117.337 1.563 RESID 48 (K): HA 4.603 4.603 4.524 0.079 RESID 48 (K): C 177.786 177.786 175.591 2.195 RESID 48 (K): CA 51.514 51.514 55.106 -3.592 RESID 48 (K): CB 28.458 28.458 31.915 -3.457 RESID 48 (K): H 7.382 7.382 7.448 -0.066 RESID 49 (N): N 115.995 115.995 117.682 -1.687 RESID 49 (N): HA 4.258 4.258 4.319 -0.061 RESID 49 (N): C 180.354 180.354 175.882 4.472 RESID 49 (N): CA 52.414 52.414 54.477 -2.063 RESID 49 (N): CB 33.322 33.322 37.520 -4.198 RESID 49 (N): H 8.021 8.021 8.323 -0.302 RESID 50 (G): N 104.621 104.621 103.259 1.362 RESID 50 (G): C 180.665 180.665 173.470 7.195 RESID 50 (G): CA 42.533 42.533 45.774 -3.241 RESID 50 (G): H 8.512 8.512 8.846 -0.334 RESID 51 (N): N 118.054 118.054 119.486 -1.432 RESID 51 (N): HA 4.799 4.799 4.580 0.219 RESID 51 (N): C 179.848 179.848 175.753 4.095 RESID 51 (N): CA 52.093 52.093 52.166 -0.073 RESID 51 (N): CB 35.797 35.797 38.440 -2.643 RESID 51 (N): H 7.146 7.146 8.127 -0.981 RESID 52 (L): N 126.673 126.673 122.104 4.569 RESID 52 (L): HA 4.320 4.320 4.592 -0.272 RESID 52 (L): C 176.682 176.682 177.052 -0.370 RESID 52 (L): CA 51.441 51.441 53.943 -2.502 RESID 52 (L): CB 40.462 40.462 41.449 -0.987 RESID 52 (L): H 8.607 8.607 8.146 0.461 RESID 53 (G): N 108.525 108.525 107.239 1.286 RESID 53 (G): C 182.708 182.708 173.883 8.825 RESID 53 (G): CA 41.602 41.602 45.499 -3.897 RESID 53 (G): H 8.121 8.121 7.529 0.592 RESID 54 (Y): N 114.992 114.992 121.869 -6.877 RESID 54 (Y): HA 5.182 5.182 5.079 0.103 RESID 54 (Y): C 176.195 176.195 176.352 -0.157 RESID 54 (Y): CA 55.026 55.026 57.801 -2.775 RESID 54 (Y): CB 37.395 37.395 39.764 -2.369 RESID 54 (Y): H 8.187 8.187 8.337 -0.150 RESID 55 (F): N 118.041 118.041 122.107 -4.066 RESID 55 (F): HA 5.103 5.103 4.956 0.147 RESID 55 (F): C 181.875 181.875 173.383 8.492 RESID 55 (F): CA 52.925 52.925 56.118 -3.193 RESID 55 (F): CB 38.167 38.167 41.281 -3.114 RESID 55 (F): H 9.093 9.093 8.692 0.401 RESID 56 (T): N 109.577 109.577 108.858 0.719 RESID 56 (T): HA 5.267 5.267 3.996 1.271 RESID 56 (T): C 178.403 178.403 173.747 4.656 RESID 56 (T): CA 56.522 56.522 60.474 -3.953 RESID 56 (T): CB 69.673 69.673 71.648 -1.975 RESID 56 (T): H 7.949 7.949 7.876 0.073 RESID 57 (K): N 121.639 121.639 122.099 -0.460 RESID 57 (K): HA 3.995 3.995 4.237 -0.242 RESID 57 (K): C 176.706 176.706 176.610 0.096 RESID 57 (K): CA 55.695 55.695 57.740 -2.045 RESID 57 (K): CB 29.384 29.384 31.300 -1.916 RESID 57 (K): H 8.703 8.703 8.663 0.040 RESID 58 (G): N 114.416 114.416 112.113 2.303 RESID 58 (G): C 180.079 180.079 174.945 5.134 RESID 58 (G): CA 42.359 42.359 45.127 -2.768 RESID 58 (G): H 10.495 10.495 8.567 1.928 RESID 59 (M): N 118.231 118.231 118.034 0.197 RESID 59 (M): HA 4.366 4.366 4.583 -0.217 RESID 59 (M): C 178.798 178.798 175.486 3.312 RESID 59 (M): CA 55.129 55.129 55.650 -0.521 RESID 59 (M): CB 32.196 32.196 33.153 -0.957 RESID 59 (M): H 7.681 7.681 8.013 -0.332 RESID 60 (M): N 118.667 118.667 117.945 0.722 RESID 60 (M): HA 4.629 4.629 4.763 -0.134 RESID 60 (M): C 178.834 178.834 175.158 3.676 RESID 60 (M): CA 49.108 49.108 53.605 -4.497 RESID 60 (M): CB 30.952 30.952 35.236 -4.284 RESID 60 (M): H 8.905 8.905 7.666 1.239 RESID 61 (V): N 114.198 114.198 117.640 -3.442 RESID 61 (V): HA 4.156 4.156 4.521 -0.365 RESID 61 (V): C 176.731 176.731 176.448 0.283 RESID 61 (V): CA 59.365 59.365 59.496 -0.131 RESID 61 (V): CB 29.681 29.681 33.717 -4.036 RESID 61 (V): H 8.062 8.062 7.998 0.064 RESID 62 (K): N 124.862 124.862 123.220 1.642 RESID 62 (K): HA 4.149 4.149 4.205 -0.056 RESID 62 (K): CA 58.246 58.246 59.215 -0.969 RESID 62 (K): CB 27.150 27.150 30.562 -3.412 RESID 62 (K): H 8.736 8.736 8.903 -0.167 RESID 63 (P): HA 4.398 4.398 4.371 0.027 RESID 63 (P): C 174.841 174.841 175.521 -0.680 RESID 63 (P): CA 62.928 62.928 63.306 -0.378 RESID 63 (P): CB 28.227 28.227 29.905 -1.678 RESID 64 (F): N 115.340 115.340 118.491 -3.151 RESID 64 (F): HA 3.634 3.634 4.427 -0.793 RESID 64 (F): C 178.782 178.782 174.685 4.097 RESID 64 (F): CA 57.693 57.693 59.320 -1.627 RESID 64 (F): CB 37.274 37.274 40.039 -2.765 RESID 64 (F): H 6.870 6.870 7.996 -1.126 RESID 65 (E): N 120.356 120.356 120.722 -0.366 RESID 65 (E): HA 3.952 3.952 4.089 -0.137 RESID 65 (E): C 177.209 177.209 177.974 -0.765 RESID 65 (E): CA 57.784 57.784 59.764 -1.980 RESID 65 (E): CB 28.089 28.089 30.092 -2.003 RESID 65 (E): H 8.429 8.429 8.407 0.022 RESID 66 (D): N 117.560 117.560 120.249 -2.689 RESID 66 (D): HA 4.303 4.303 4.242 0.061 RESID 66 (D): C 176.337 176.337 176.891 -0.554 RESID 66 (D): CA 54.027 54.027 56.706 -2.679 RESID 66 (D): CB 37.522 37.522 40.538 -3.017 RESID 66 (D): H 8.925 8.925 7.599 1.326 RESID 67 (A): N 117.959 117.959 119.469 -1.510 RESID 67 (A): HA 4.125 4.125 4.322 -0.197 RESID 67 (A): C 174.155 174.155 176.496 -2.341 RESID 67 (A): CA 51.107 51.107 51.406 -0.299 RESID 67 (A): CB 17.222 17.222 17.576 -0.354 RESID 67 (A): H 6.805 6.805 8.049 -1.244 RESID 68 (A): N 120.884 120.884 121.306 -0.422 RESID 68 (A): HA 3.673 3.673 3.936 -0.263 RESID 68 (A): C 175.535 175.535 176.543 -1.008 RESID 68 (A): CA 52.324 52.324 52.983 -0.659 RESID 68 (A): CB 15.955 15.955 20.123 -4.168 RESID 68 (A): H 8.836 8.836 6.804 2.032 RESID 69 (F): N 110.173 110.173 110.908 -0.735 RESID 69 (F): HA 4.002 4.002 4.863 -0.861 RESID 69 (F): C 178.751 178.751 176.199 2.552 RESID 69 (F): CA 58.480 58.480 55.893 2.587 RESID 69 (F): CB 34.828 34.828 39.593 -4.765 RESID 69 (F): H 8.087 8.087 6.708 1.379 RESID 70 (K): N 116.963 116.963 120.426 -3.463 RESID 70 (K): HA 4.378 4.378 4.364 0.014 RESID 70 (K): C 177.534 177.534 176.776 0.758 RESID 70 (K): CA 53.602 53.602 57.441 -3.840 RESID 70 (K): CB 31.105 31.105 32.188 -1.083 RESID 70 (K): H 6.997 6.997 8.242 -1.245 RESID 71 (L): N 118.952 118.952 119.594 -0.642 RESID 71 (L): HA 4.194 4.194 4.353 -0.159 RESID 71 (L): C 176.388 176.388 176.238 0.150 RESID 71 (L): CA 51.970 51.970 54.568 -2.598 RESID 71 (L): CB 39.942 39.942 42.550 -2.608 RESID 71 (L): H 6.933 6.933 7.394 -0.461 RESID 72 (Q): N 121.738 121.738 117.462 4.276 RESID 72 (Q): HA 4.320 4.320 4.475 -0.155 RESID 72 (Q): C 177.973 177.973 176.759 1.214 RESID 72 (Q): CA 51.222 51.222 54.559 -3.337 RESID 72 (Q): CB 26.606 26.606 30.361 -3.755 RESID 72 (Q): H 9.040 9.040 8.257 0.783 RESID 73 (V): N 122.076 122.076 120.530 1.546 RESID 73 (V): HA 2.831 2.831 3.793 -0.962 RESID 73 (V): C 177.702 177.702 176.602 1.100 RESID 73 (V): CA 64.398 64.398 64.440 -0.042 RESID 73 (V): CB 27.458 27.458 30.451 -2.993 RESID 73 (V): H 8.759 8.759 8.479 0.280 RESID 74 (G): N 117.298 117.298 114.521 2.777 RESID 74 (G): C 181.597 181.597 173.745 7.852 RESID 74 (G): CA 41.859 41.859 44.471 -2.612 RESID 74 (G): H 8.626 8.626 8.290 0.336 RESID 75 (E): N 122.135 122.135 120.534 1.601 RESID 75 (E): HA 4.136 4.136 4.657 -0.521 RESID 75 (E): C 180.891 180.891 175.806 5.085 RESID 75 (E): CA 53.363 53.363 54.495 -1.132 RESID 75 (E): CB 29.409 29.409 31.945 -2.536 RESID 75 (E): H 7.877 7.877 7.847 0.030 RESID 76 (V): N 121.950 121.950 125.861 -3.911 RESID 76 (V): HA 4.940 4.940 4.316 0.624 RESID 76 (V): C 177.920 177.920 176.103 1.817 RESID 76 (V): CA 56.931 56.931 62.712 -5.781 RESID 76 (V): CB 31.041 31.041 32.729 -1.688 RESID 76 (V): H 7.877 7.877 8.591 -0.714 RESID 77 (S): N 125.434 125.434 122.819 2.615 RESID 77 (S): HA 4.275 4.275 4.571 -0.296 RESID 77 (S): C 181.544 181.544 174.047 7.497 RESID 77 (S): CA 56.028 56.028 57.919 -1.891 RESID 77 (S): CB 62.729 62.729 64.626 -1.897 RESID 77 (S): H 9.611 9.611 9.101 0.510 RESID 78 (E): N 114.680 114.680 118.770 -4.090 RESID 78 (E): HA 4.611 4.611 4.819 -0.208 RESID 78 (E): CA 52.746 52.746 52.653 0.093 RESID 78 (E): CB 25.504 25.504 29.934 -4.430 RESID 78 (E): H 7.589 7.589 8.619 -1.030 RESID 79 (P): HA 4.730 4.730 4.500 0.230 RESID 79 (P): C 177.642 177.642 175.721 1.921 RESID 79 (P): CA 60.478 60.478 62.862 -2.384 RESID 79 (P): CB 28.300 28.300 30.719 -2.419 RESID 80 (I): N 127.418 127.418 124.997 2.421 RESID 80 (I): HA 4.500 4.500 4.130 0.370 RESID 80 (I): C 179.315 179.315 175.939 3.376 RESID 80 (I): CA 54.708 54.708 59.234 -4.526 RESID 80 (I): CB 37.118 37.118 36.980 0.139 RESID 80 (I): H 9.614 9.614 8.134 1.480 RESID 81 (K): N 129.156 129.156 130.809 -1.653 RESID 81 (K): HA 4.276 4.276 4.186 0.090 RESID 81 (K): C 179.186 179.186 175.585 3.601 RESID 81 (K): CA 52.880 52.880 56.910 -4.030 RESID 81 (K): CB 30.805 30.805 32.531 -1.726 RESID 81 (K): H 8.637 8.637 8.795 -0.158 RESID 82 (S): N 125.346 125.346 123.296 2.050 RESID 82 (S): HA 4.836 4.836 4.766 0.070 RESID 82 (S): C 179.369 179.369 173.952 5.417 RESID 82 (S): CA 53.893 53.893 56.490 -2.597 RESID 82 (S): CB 64.579 64.579 65.664 -1.085 RESID 82 (S): H 9.532 9.532 8.324 1.208 RESID 83 (E): N 118.760 118.760 120.622 -1.862 RESID 83 (E): HA 4.048 4.048 3.975 0.073 RESID 83 (E): C 177.803 177.803 176.808 0.995 RESID 83 (E): CA 55.358 55.358 58.865 -3.507 RESID 83 (E): CB 26.345 26.345 29.038 -2.693 RESID 83 (E): H 9.535 9.535 8.622 0.913 RESID 84 (F): N 118.360 118.360 118.096 0.264 RESID 84 (F): HA 4.528 4.528 4.502 0.026 RESID 84 (F): C 179.367 179.367 175.899 3.468 RESID 84 (F): CA 55.118 55.118 57.894 -2.776 RESID 84 (F): CB 37.036 37.036 39.557 -2.521 RESID 84 (F): H 8.803 8.803 8.047 0.756 RESID 85 (G): N 107.365 107.365 105.387 1.978 RESID 85 (G): C 184.805 184.805 173.093 11.712 RESID 85 (G): CA 41.678 41.678 44.293 -2.615 RESID 85 (G): H 7.323 7.323 7.466 -0.143 RESID 86 (Y): N 119.303 119.303 123.095 -3.792 RESID 86 (Y): HA 4.995 4.995 4.742 0.253 RESID 86 (Y): C 180.178 180.178 175.779 4.399 RESID 86 (Y): CA 54.376 54.376 58.358 -3.982 RESID 86 (Y): CB 38.443 38.443 38.314 0.129 RESID 86 (Y): H 8.990 8.990 8.007 0.983 RESID 87 (H): N 120.588 120.588 124.023 -3.435 RESID 87 (H): HA 5.531 5.531 5.222 0.309 RESID 87 (H): CA 51.473 51.473 55.765 -4.292 RESID 87 (H): CB 28.179 28.179 31.605 -3.426 RESID 87 (H): H 9.791 9.791 8.659 1.132 RESID 88 (I): N 122.986 122.986 127.550 -4.564 RESID 88 (I): HA 4.045 4.045 4.473 -0.428 RESID 88 (I): C 179.375 179.375 175.477 3.898 RESID 88 (I): CA 59.223 59.223 59.012 0.211 RESID 88 (I): CB 37.353 37.353 36.613 0.740 RESID 88 (I): H 9.161 9.161 8.325 0.836 RESID 89 (I): N 128.220 128.220 128.797 -0.577 RESID 89 (I): HA 4.781 4.781 4.481 0.300 RESID 89 (I): C 181.174 181.174 175.060 6.114 RESID 89 (I): CA 57.728 57.728 61.116 -3.388 RESID 89 (I): CB 38.596 38.596 38.760 -0.164 RESID 89 (I): H 8.568 8.568 8.293 0.275 RESID 90 (K): N 125.284 125.284 126.775 -1.491 RESID 90 (K): HA 5.164 5.164 4.976 0.188 RESID 90 (K): C 179.565 179.565 175.424 4.141 RESID 90 (K): CA 51.371 51.371 54.457 -3.086 RESID 90 (K): CB 32.655 32.655 35.843 -3.188 RESID 90 (K): H 8.580 8.580 7.964 0.616 RESID 91 (R): N 126.331 126.331 127.113 -0.782 RESID 91 (R): HA 5.017 5.017 4.451 0.566 RESID 91 (R): C 179.376 179.376 175.460 3.916 RESID 91 (R): CA 52.913 52.913 57.520 -4.606 RESID 91 (R): CB 27.562 27.562 30.985 -3.423 RESID 91 (R): H 7.641 7.641 8.194 -0.553 RESID 92 (F): N 127.260 127.260 125.130 2.130 RESID 92 (F): HA 4.506 4.506 4.642 -0.136 RESID 92 (F): C 179.492 179.492 176.485 3.007 RESID 92 (F): CA 56.238 56.238 58.258 -2.020 RESID 92 (F): CB 39.606 39.606 40.689 -1.083 RESID 92 (F): H 9.044 9.044 8.046 0.998 N HA C CA CB H RESID 3 (S): 0.474 -0.124 ----- -2.529 -2.324 0.085 RESID 4 (N): 1.626 0.028 6.078 -2.938 -3.212 0.253 RESID 5 (K): 1.568 0.023 4.308 -2.508 -3.013 0.499 RESID 6 (I): 2.093 0.890 8.792 -2.599 -2.280 0.237 RESID 7 (K): -0.788 -0.007 0.406 -6.139 -2.163 -0.120 RESID 8 (C): -1.337 0.564 9.249 -4.064 -0.053 -1.214 RESID 9 (S): 0.614 0.324 8.378 -2.957 -1.552 0.675 RESID 10 (H): 5.798 1.199 ----- -4.614 2.310 0.786 RESID 11 (I): 0.615 -0.878 8.091 -1.566 -2.941 0.076 RESID 12 (L): 0.023 -0.373 3.645 -3.499 -1.015 -0.371 RESID 13 (V): -0.611 0.163 4.076 -2.978 -2.193 1.149 RESID 14 (S): 0.437 0.010 5.324 -0.015 -2.339 0.268 RESID 15 (K): -2.180 -0.066 1.368 -3.573 -1.485 0.127 RESID 16 (Q): 4.632 -1.016 -1.221 -2.091 -2.880 -0.336 RESID 17 (S): -1.102 -0.314 1.846 -2.722 -4.640 0.284 RESID 18 (E): 4.034 -0.286 -1.394 -2.801 -3.518 -1.119 RESID 19 (A): 0.979 -0.284 -3.882 -3.028 -4.423 -0.099 RESID 20 (L): -2.074 -0.148 -3.387 -1.902 -3.043 0.026 RESID 21 (A): -0.179 0.021 -5.555 -2.437 -2.917 -0.593 RESID 22 (I): 1.718 -0.419 -0.247 -0.884 -2.872 -0.104 RESID 23 (M): 2.654 -0.202 -2.060 -3.280 -5.736 0.383 RESID 24 (E): -1.833 -0.231 -3.143 -1.829 -3.696 -0.284 RESID 25 (K): 2.395 -0.108 -4.518 -1.696 -2.634 -0.567 RESID 26 (L): 2.024 0.128 -6.228 -2.381 -2.804 0.972 RESID 27 (K): 2.545 -0.005 -0.953 -1.979 -2.594 0.557 RESID 28 (S): 1.569 0.094 5.498 -2.680 -3.484 -0.243 RESID 29 (G): -1.779 ----- 5.508 -2.418 ----- -0.227 RESID 30 (E): 1.868 -0.164 3.225 -1.747 -3.450 -0.463 RESID 31 (K): 2.194 -0.422 0.800 -1.077 -3.390 0.514 RESID 32 (F): 0.025 -0.560 0.314 -2.048 -2.035 -0.126 RESID 33 (G): -2.675 ----- 3.196 -2.990 ----- 0.355 RESID 34 (K): 0.743 -0.131 -1.411 -2.264 -1.608 -0.930 RESID 35 (L): 1.752 -0.547 -2.099 -1.337 -3.709 -0.104 RESID 36 (A): -2.155 -0.303 -2.837 -2.350 -3.561 0.049 RESID 37 (K): 1.440 -0.431 -1.370 -0.993 -2.691 -0.500 RESID 38 (E): -2.579 -0.381 -1.146 -1.014 -2.898 0.350 RESID 39 (L): -5.316 0.434 -0.413 -4.917 -0.490 0.170 RESID 40 (S): -2.925 0.208 1.585 -5.291 -0.091 0.277 RESID 41 (I): 0.157 0.288 2.289 -2.898 -3.999 1.011 RESID 42 (D): -0.260 0.367 2.093 -4.939 -4.147 -0.507 RESID 43 (S): -0.105 -0.062 2.285 -2.774 -3.385 -0.400 RESID 44 (G): 1.528 ----- 6.383 -1.114 ----- 0.213 RESID 45 (S): -4.617 0.055 2.169 -2.106 -1.309 -0.394 RESID 46 (A): 6.840 -0.818 -3.300 -0.372 -2.701 0.550 RESID 47 (K): -4.860 -0.172 0.728 -2.213 -3.921 -0.506 RESID 48 (K): 1.563 0.079 2.195 -3.592 -3.457 -0.066 RESID 49 (N): -1.687 -0.061 4.472 -2.063 -4.198 -0.302 RESID 50 (G): 1.362 ----- 7.195 -3.241 ----- -0.334 RESID 51 (N): -1.432 0.219 4.095 -0.073 -2.643 -0.981 RESID 52 (L): 4.569 -0.272 -0.370 -2.502 -0.987 0.461 RESID 53 (G): 1.286 ----- 8.825 -3.897 ----- 0.592 RESID 54 (Y): -6.877 0.103 -0.157 -2.775 -2.369 -0.150 RESID 55 (F): -4.066 0.147 8.492 -3.193 -3.114 0.401 RESID 56 (T): 0.719 1.271 4.656 -3.953 -1.975 0.073 RESID 57 (K): -0.460 -0.242 0.096 -2.045 -1.916 0.040 RESID 58 (G): 2.303 ----- 5.134 -2.768 ----- 1.928 RESID 59 (M): 0.197 -0.217 3.312 -0.521 -0.957 -0.332 RESID 60 (M): 0.722 -0.134 3.676 -4.497 -4.284 1.239 RESID 61 (V): -3.442 -0.365 0.283 -0.131 -4.036 0.064 RESID 62 (K): 1.642 -0.056 ----- -0.969 -3.412 -0.167 RESID 63 (P): ----- 0.027 -0.680 -0.378 -1.678 ----- RESID 64 (F): -3.151 -0.793 4.097 -1.627 -2.765 -1.126 RESID 65 (E): -0.366 -0.137 -0.765 -1.980 -2.003 0.022 RESID 66 (D): -2.689 0.061 -0.554 -2.679 -3.017 1.326 RESID 67 (A): -1.510 -0.197 -2.341 -0.299 -0.354 -1.244 RESID 68 (A): -0.422 -0.263 -1.008 -0.659 -4.168 2.032 RESID 69 (F): -0.735 -0.861 2.552 2.587 -4.765 1.379 RESID 70 (K): -3.463 0.014 0.758 -3.840 -1.083 -1.245 RESID 71 (L): -0.642 -0.159 0.150 -2.598 -2.608 -0.461 RESID 72 (Q): 4.276 -0.155 1.214 -3.337 -3.755 0.783 RESID 73 (V): 1.546 -0.962 1.100 -0.042 -2.993 0.280 RESID 74 (G): 2.777 ----- 7.852 -2.612 ----- 0.336 RESID 75 (E): 1.601 -0.521 5.085 -1.132 -2.536 0.030 RESID 76 (V): -3.911 0.624 1.817 -5.781 -1.688 -0.714 RESID 77 (S): 2.615 -0.296 7.497 -1.891 -1.897 0.510 RESID 78 (E): -4.090 -0.208 ----- 0.093 -4.430 -1.030 RESID 79 (P): ----- 0.230 1.921 -2.384 -2.419 ----- RESID 80 (I): 2.421 0.370 3.376 -4.526 0.139 1.480 RESID 81 (K): -1.653 0.090 3.601 -4.030 -1.726 -0.158 RESID 82 (S): 2.050 0.070 5.417 -2.597 -1.085 1.208 RESID 83 (E): -1.862 0.073 0.995 -3.507 -2.693 0.913 RESID 84 (F): 0.264 0.026 3.468 -2.776 -2.521 0.756 RESID 85 (G): 1.978 ----- 11.712 -2.615 ----- -0.143 RESID 86 (Y): -3.792 0.253 4.399 -3.982 0.129 0.983 RESID 87 (H): -3.435 0.309 ----- -4.292 -3.426 1.132 RESID 88 (I): -4.564 -0.428 3.898 0.211 0.740 0.836 RESID 89 (I): -0.577 0.300 6.114 -3.388 -0.164 0.275 RESID 90 (K): -1.491 0.188 4.141 -3.086 -3.188 0.616 RESID 91 (R): -0.782 0.566 3.916 -4.606 -3.423 -0.553 RESID 92 (F): 2.130 -0.136 3.007 -2.020 -1.083 0.998 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 88 Average Difference: 0.069 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 99 Average Difference: 0.018 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 4.264 ppm Count: 85 Average Difference: -2.201 +/- 3.673 ppm DATA CS_STAT_INFO CA RMS: 2.848 ppm Count: 91 Average Difference: 2.447 +/- 1.467 ppm DATA CS_STAT_INFO CB RMS: 2.865 ppm Count: 83 Average Difference: 2.510 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 88 Average Difference: -0.140 +/- 0.701 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.414 0.055 RESID 2 (P): CA 60.249 60.249 63.263 -3.014 RESID 2 (P): CB 29.536 29.536 32.172 -2.636 RESID 3 (S): N 116.356 116.356 111.675 4.681 RESID 3 (S): HA 4.457 4.457 4.156 0.301 RESID 3 (S): CA 55.255 55.255 58.659 -3.404 RESID 3 (S): CB 61.066 61.066 61.960 -0.894 RESID 3 (S): H 8.502 8.502 8.261 0.241 RESID 4 (N): N 120.863 120.863 118.213 2.650 RESID 4 (N): HA 4.696 4.696 4.638 0.058 RESID 4 (N): C 180.499 180.499 174.095 6.404 RESID 4 (N): CA 50.736 50.736 53.949 -3.213 RESID 4 (N): CB 35.801 35.801 39.475 -3.674 RESID 4 (N): H 8.463 8.463 8.326 0.137 RESID 5 (K): N 119.444 119.444 117.004 2.440 RESID 5 (K): HA 5.096 5.096 5.108 -0.012 RESID 5 (K): C 179.306 179.306 174.933 4.373 RESID 5 (K): CA 51.949 51.949 54.275 -2.326 RESID 5 (K): CB 32.641 32.641 35.632 -2.991 RESID 5 (K): H 7.965 7.965 7.404 0.561 RESID 6 (I): N 115.941 115.941 113.662 2.279 RESID 6 (I): HA 4.561 4.561 3.706 0.855 RESID 6 (I): C 183.130 183.130 174.395 8.735 RESID 6 (I): CA 56.718 56.718 59.208 -2.490 RESID 6 (I): CB 39.704 39.704 41.971 -2.267 RESID 6 (I): H 8.133 8.133 7.889 0.244 RESID 7 (K): N 122.265 122.265 123.199 -0.934 RESID 7 (K): HA 4.755 4.755 4.643 0.112 RESID 7 (K): C 177.364 177.364 176.888 0.476 RESID 7 (K): CA 51.228 51.228 57.359 -6.131 RESID 7 (K): CB 31.186 31.186 33.199 -2.013 RESID 7 (K): H 8.155 8.155 8.251 -0.096 RESID 8 (C): N 118.452 118.452 119.586 -1.134 RESID 8 (C): HA 5.755 5.755 5.176 0.579 RESID 8 (C): C 181.803 181.803 172.544 9.259 RESID 8 (C): CA 53.600 53.600 57.490 -3.890 RESID 8 (C): CB 30.585 30.585 30.595 -0.010 RESID 8 (C): H 7.243 7.243 8.516 -1.273 RESID 9 (S): N 115.559 115.559 115.002 0.557 RESID 9 (S): HA 5.777 5.777 5.377 0.400 RESID 9 (S): C 181.609 181.609 173.447 8.162 RESID 9 (S): CA 53.256 53.256 56.515 -3.259 RESID 9 (S): CB 64.431 64.431 65.721 -1.290 RESID 9 (S): H 9.148 9.148 8.486 0.662 RESID 10 (H): N 119.227 119.227 113.427 5.800 RESID 10 (H): HA 6.491 6.491 5.279 1.212 RESID 10 (H): CA 51.244 51.244 55.933 -4.689 RESID 10 (H): CB 34.648 34.648 32.211 2.437 RESID 10 (H): H 9.626 9.626 8.944 0.682 RESID 11 (I): N 121.859 121.859 121.732 0.127 RESID 11 (I): HA 3.408 3.408 4.270 -0.862 RESID 11 (I): C 182.235 182.235 174.162 8.073 RESID 11 (I): CA 58.608 58.608 60.181 -1.573 RESID 11 (I): CB 38.557 38.557 41.235 -2.678 RESID 11 (I): H 8.978 8.978 8.872 0.106 RESID 12 (L): N 128.789 128.789 128.441 0.348 RESID 12 (L): HA 5.048 5.048 5.447 -0.399 RESID 12 (L): C 180.111 180.111 176.646 3.465 RESID 12 (L): CA 49.529 49.529 53.027 -3.498 RESID 12 (L): CB 42.274 42.274 43.327 -1.053 RESID 12 (L): H 7.659 7.659 7.995 -0.336 RESID 13 (V): N 117.652 117.652 116.415 1.237 RESID 13 (V): HA 4.923 4.923 4.716 0.207 RESID 13 (V): C 178.956 178.956 174.606 4.350 RESID 13 (V): CA 56.356 56.356 59.749 -3.393 RESID 13 (V): CB 32.245 32.245 34.738 -2.493 RESID 13 (V): H 8.916 8.916 7.764 1.152 RESID 14 (S): N 115.236 115.236 114.177 1.059 RESID 14 (S): HA 4.591 4.591 4.719 -0.128 RESID 14 (S): C 179.440 179.440 173.769 5.671 RESID 14 (S): CA 58.302 58.302 57.968 0.334 RESID 14 (S): CB 61.585 61.585 63.621 -2.036 RESID 14 (S): H 8.799 8.799 8.567 0.232 RESID 15 (K): N 117.100 117.100 118.114 -1.014 RESID 15 (K): HA 4.813 4.813 4.876 -0.063 RESID 15 (K): C 178.183 178.183 175.411 2.772 RESID 15 (K): CA 51.798 51.798 55.415 -3.617 RESID 15 (K): CB 32.956 32.956 34.270 -1.314 RESID 15 (K): H 7.749 7.749 7.721 0.028 RESID 16 (Q): N 126.339 126.339 123.010 3.329 RESID 16 (Q): HA 2.545 2.545 3.555 -1.010 RESID 16 (Q): C 176.604 176.604 177.434 -0.830 RESID 16 (Q): CA 56.439 56.439 59.033 -2.594 RESID 16 (Q): CB 24.764 24.764 28.337 -3.573 RESID 16 (Q): H 8.810 8.810 9.174 -0.364 RESID 17 (S): N 112.691 112.691 112.639 0.052 RESID 17 (S): HA 3.841 3.841 4.157 -0.316 RESID 17 (S): C 176.880 176.880 175.316 1.564 RESID 17 (S): CA 58.169 58.169 60.823 -2.654 RESID 17 (S): CB 58.144 58.144 62.607 -4.463 RESID 17 (S): H 8.637 8.637 8.388 0.249 RESID 18 (E): N 122.640 122.640 119.502 3.138 RESID 18 (E): HA 4.044 4.044 4.403 -0.359 RESID 18 (E): C 176.035 176.035 178.877 -2.842 RESID 18 (E): CA 55.051 55.051 57.728 -2.677 RESID 18 (E): CB 26.903 26.903 30.523 -3.620 RESID 18 (E): H 6.560 6.560 7.609 -1.049 RESID 19 (A): N 122.963 122.963 123.067 -0.104 RESID 19 (A): HA 3.805 3.805 4.118 -0.313 RESID 19 (A): C 175.728 175.728 178.574 -2.846 RESID 19 (A): CA 51.950 51.950 54.788 -2.838 RESID 19 (A): CB 14.490 14.490 18.847 -4.357 RESID 19 (A): H 7.435 7.435 7.663 -0.228 RESID 20 (L): N 117.683 117.683 115.326 2.357 RESID 20 (L): HA 3.901 3.901 4.378 -0.477 RESID 20 (L): C 174.983 174.983 176.745 -1.762 RESID 20 (L): CA 55.009 55.009 54.443 0.566 RESID 20 (L): CB 38.841 38.841 41.953 -3.112 RESID 20 (L): H 8.204 8.204 7.753 0.451 RESID 21 (A): N 122.191 122.191 121.459 0.732 RESID 21 (A): HA 4.144 4.144 4.550 -0.406 RESID 21 (A): C 173.510 173.510 178.191 -4.681 RESID 21 (A): CA 52.086 52.086 53.514 -1.428 RESID 21 (A): CB 14.862 14.862 20.080 -5.218 RESID 21 (A): H 7.432 7.432 7.848 -0.416 RESID 22 (I): N 120.079 120.079 120.612 -0.533 RESID 22 (I): HA 3.403 3.403 3.695 -0.292 RESID 22 (I): C 177.128 177.128 177.180 -0.052 RESID 22 (I): CA 62.278 62.278 65.391 -3.113 RESID 22 (I): CB 34.307 34.307 38.040 -3.733 RESID 22 (I): H 7.649 7.649 7.470 0.179 RESID 23 (M): N 118.682 118.682 113.622 5.060 RESID 23 (M): HA 4.260 4.260 4.499 -0.239 RESID 23 (M): C 175.086 175.086 176.298 -1.212 RESID 23 (M): CA 54.737 54.737 57.197 -2.460 RESID 23 (M): CB 27.240 27.240 31.492 -4.253 RESID 23 (M): H 8.008 8.008 8.192 -0.184 RESID 24 (E): N 118.261 118.261 120.059 -1.798 RESID 24 (E): HA 4.005 4.005 4.362 -0.357 RESID 24 (E): C 175.157 175.157 178.367 -3.210 RESID 24 (E): CA 56.463 56.463 57.346 -0.883 RESID 24 (E): CB 26.251 26.251 30.438 -4.187 RESID 24 (E): H 7.527 7.527 7.610 -0.083 RESID 25 (K): N 121.138 121.138 119.609 1.529 RESID 25 (K): HA 4.009 4.009 4.106 -0.097 RESID 25 (K): C 174.603 174.603 179.049 -4.446 RESID 25 (K): CA 56.861 56.861 58.933 -2.072 RESID 25 (K): CB 29.809 29.809 32.596 -2.787 RESID 25 (K): H 7.645 7.645 8.247 -0.602 RESID 26 (L): N 121.410 121.410 118.747 2.663 RESID 26 (L): HA 4.181 4.181 4.118 0.063 RESID 26 (L): C 172.921 172.921 179.067 -6.146 RESID 26 (L): CA 54.907 54.907 57.410 -2.503 RESID 26 (L): CB 38.505 38.505 41.392 -2.886 RESID 26 (L): H 8.617 8.617 7.683 0.934 RESID 27 (K): N 121.975 121.975 119.651 2.324 RESID 27 (K): HA 4.023 4.023 4.027 -0.004 RESID 27 (K): C 176.493 176.493 177.806 -1.313 RESID 27 (K): CA 56.612 56.612 58.723 -2.111 RESID 27 (K): CB 29.258 29.258 32.212 -2.954 RESID 27 (K): H 8.239 8.239 7.489 0.750 RESID 28 (S): N 113.123 113.123 112.380 0.743 RESID 28 (S): HA 4.472 4.472 4.386 0.086 RESID 28 (S): C 180.378 180.378 174.870 5.508 RESID 28 (S): CA 56.232 56.232 59.312 -3.080 RESID 28 (S): CB 60.798 60.798 64.556 -3.758 RESID 28 (S): H 7.620 7.620 7.969 -0.349 RESID 29 (G): N 107.497 107.497 110.027 -2.530 RESID 29 (G): C 179.552 179.552 173.468 6.084 RESID 29 (G): CA 42.048 42.048 44.781 -2.733 RESID 29 (G): H 7.667 7.667 7.892 -0.225 RESID 30 (E): N 121.320 121.320 119.289 2.031 RESID 30 (E): HA 4.223 4.223 4.603 -0.380 RESID 30 (E): C 178.900 178.900 175.184 3.716 RESID 30 (E): CA 54.202 54.202 54.899 -0.697 RESID 30 (E): CB 27.081 27.081 31.657 -4.576 RESID 30 (E): H 7.690 7.690 7.775 -0.085 RESID 31 (K): N 122.239 122.239 120.433 1.806 RESID 31 (K): HA 4.231 4.231 4.693 -0.462 RESID 31 (K): C 177.152 177.152 176.256 0.896 RESID 31 (K): CA 53.334 53.334 54.309 -0.975 RESID 31 (K): CB 30.136 30.136 33.728 -3.592 RESID 31 (K): H 8.793 8.793 8.323 0.470 RESID 32 (F): N 126.167 126.167 125.882 0.285 RESID 32 (F): HA 3.635 3.635 4.205 -0.570 RESID 32 (F): C 177.437 177.437 177.511 -0.074 RESID 32 (F): CA 60.082 60.082 62.148 -2.066 RESID 32 (F): CB 37.526 37.526 39.516 -1.990 RESID 32 (F): H 9.002 9.002 9.115 -0.113 RESID 33 (G): N 103.648 103.648 106.871 -3.223 RESID 33 (G): C 179.280 179.280 175.938 3.342 RESID 33 (G): CA 44.159 44.159 47.141 -2.982 RESID 33 (G): H 9.168 9.168 8.766 0.402 RESID 34 (K): N 120.972 120.972 121.015 -0.043 RESID 34 (K): HA 3.970 3.970 4.134 -0.164 RESID 34 (K): C 176.326 176.326 177.456 -1.130 RESID 34 (K): CA 56.242 56.242 58.057 -1.815 RESID 34 (K): CB 30.335 30.335 32.161 -1.826 RESID 34 (K): H 6.642 6.642 7.553 -0.911 RESID 35 (L): N 118.154 118.154 115.585 2.569 RESID 35 (L): HA 3.903 3.903 4.439 -0.536 RESID 35 (L): C 175.872 175.872 177.728 -1.856 RESID 35 (L): CA 54.492 54.492 55.715 -1.223 RESID 35 (L): CB 38.770 38.770 42.472 -3.702 RESID 35 (L): H 7.425 7.425 7.724 -0.299 RESID 36 (A): N 120.438 120.438 122.598 -2.160 RESID 36 (A): HA 3.690 3.690 4.051 -0.361 RESID 36 (A): C 176.117 176.117 178.602 -2.485 RESID 36 (A): CA 52.574 52.574 54.885 -2.311 RESID 36 (A): CB 14.731 14.731 18.466 -3.735 RESID 36 (A): H 8.229 8.229 8.071 0.158 RESID 37 (K): N 116.463 116.463 114.318 2.145 RESID 37 (K): HA 4.047 4.047 4.482 -0.435 RESID 37 (K): C 175.232 175.232 176.812 -1.580 RESID 37 (K): CA 56.418 56.418 57.813 -1.395 RESID 37 (K): CB 29.957 29.957 32.527 -2.570 RESID 37 (K): H 7.568 7.568 8.018 -0.450 RESID 38 (E): N 115.319 115.319 117.829 -2.510 RESID 38 (E): HA 4.034 4.034 4.396 -0.362 RESID 38 (E): C 176.423 176.423 177.331 -0.908 RESID 38 (E): CA 55.769 55.769 56.603 -0.834 RESID 38 (E): CB 28.289 28.289 31.373 -3.084 RESID 38 (E): H 7.766 7.766 7.337 0.429 RESID 39 (L): N 114.689 114.689 120.041 -5.352 RESID 39 (L): HA 4.495 4.495 4.060 0.435 RESID 39 (L): C 177.452 177.452 177.804 -0.352 RESID 39 (L): CA 52.045 52.045 56.811 -4.766 RESID 39 (L): CB 41.820 41.820 42.312 -0.492 RESID 39 (L): H 8.214 8.214 8.039 0.175 RESID 40 (S): N 110.112 110.112 113.233 -3.121 RESID 40 (S): HA 4.617 4.617 4.412 0.205 RESID 40 (S): C 177.179 177.179 175.601 1.578 RESID 40 (S): CA 54.102 54.102 59.352 -5.250 RESID 40 (S): CB 62.559 62.559 62.610 -0.051 RESID 40 (S): H 7.848 7.848 7.589 0.259 RESID 41 (I): N 119.941 119.941 120.168 -0.227 RESID 41 (I): HA 4.370 4.370 4.089 0.281 RESID 41 (I): C 178.010 178.010 175.847 2.163 RESID 41 (I): CA 58.878 58.878 61.716 -2.838 RESID 41 (I): CB 34.345 34.345 38.335 -3.990 RESID 41 (I): H 9.126 9.126 8.106 1.020 RESID 42 (D): N 120.547 120.547 121.289 -0.742 RESID 42 (D): HA 4.833 4.833 4.497 0.336 RESID 42 (D): C 179.215 179.215 177.022 2.193 RESID 42 (D): CA 49.318 49.318 54.206 -4.888 RESID 42 (D): CB 37.216 37.216 41.034 -3.818 RESID 42 (D): H 7.476 7.476 7.915 -0.439 RESID 43 (S): N 122.805 122.805 122.884 -0.079 RESID 43 (S): HA 4.115 4.115 4.165 -0.050 RESID 43 (S): C 178.349 178.349 175.994 2.355 RESID 43 (S): CA 58.425 58.425 61.139 -2.714 RESID 43 (S): CB 59.904 59.904 63.328 -3.424 RESID 43 (S): H 8.215 8.215 8.618 -0.403 RESID 44 (G): N 107.974 107.974 106.960 1.014 RESID 44 (G): C 179.677 179.677 173.221 6.456 RESID 44 (G): CA 43.811 43.811 45.072 -1.262 RESID 44 (G): H 8.384 8.384 8.188 0.196 RESID 45 (S): N 110.539 110.539 115.700 -5.161 RESID 45 (S): HA 4.493 4.493 4.505 -0.012 RESID 45 (S): C 176.530 176.530 174.441 2.089 RESID 45 (S): CA 56.718 56.718 58.920 -2.202 RESID 45 (S): CB 62.291 62.291 63.313 -1.022 RESID 45 (S): H 7.177 7.177 7.678 -0.501 RESID 46 (A): N 132.579 132.579 125.362 7.217 RESID 46 (A): HA 3.738 3.738 4.543 -0.805 RESID 46 (A): C 175.404 175.404 179.154 -3.750 RESID 46 (A): CA 54.187 54.187 54.627 -0.440 RESID 46 (A): CB 15.937 15.937 18.633 -2.696 RESID 46 (A): H 8.726 8.726 8.015 0.711 RESID 47 (K): N 111.990 111.990 116.569 -4.579 RESID 47 (K): HA 4.107 4.107 4.311 -0.204 RESID 47 (K): C 177.450 177.450 176.973 0.477 RESID 47 (K): CA 55.109 55.109 57.290 -2.181 RESID 47 (K): CB 28.849 28.849 32.788 -3.939 RESID 47 (K): H 7.668 7.668 8.213 -0.545 RESID 48 (K): N 118.900 118.900 117.428 1.472 RESID 48 (K): HA 4.603 4.603 4.553 0.050 RESID 48 (K): C 177.786 177.786 175.669 2.117 RESID 48 (K): CA 51.514 51.514 54.959 -3.446 RESID 48 (K): CB 28.458 28.458 31.905 -3.447 RESID 48 (K): H 7.382 7.382 7.533 -0.151 RESID 49 (N): N 115.995 115.995 117.811 -1.816 RESID 49 (N): HA 4.258 4.258 4.317 -0.059 RESID 49 (N): C 180.354 180.354 175.898 4.456 RESID 49 (N): CA 52.414 52.414 54.565 -2.151 RESID 49 (N): CB 33.322 33.322 37.653 -4.330 RESID 49 (N): H 8.021 8.021 8.350 -0.329 RESID 50 (G): N 104.621 104.621 102.157 2.464 RESID 50 (G): C 180.665 180.665 173.326 7.339 RESID 50 (G): CA 42.533 42.533 45.880 -3.347 RESID 50 (G): H 8.512 8.512 8.856 -0.344 RESID 51 (N): N 118.054 118.054 118.376 -0.322 RESID 51 (N): HA 4.799 4.799 4.588 0.211 RESID 51 (N): C 179.848 179.848 175.542 4.306 RESID 51 (N): CA 52.093 52.093 51.798 0.295 RESID 51 (N): CB 35.797 35.797 38.316 -2.519 RESID 51 (N): H 7.146 7.146 8.014 -0.868 RESID 52 (L): N 126.673 126.673 119.635 7.038 RESID 52 (L): HA 4.320 4.320 4.305 0.015 RESID 52 (L): C 176.682 176.682 177.727 -1.045 RESID 52 (L): CA 51.441 51.441 55.145 -3.704 RESID 52 (L): CB 40.462 40.462 41.585 -1.123 RESID 52 (L): H 8.607 8.607 7.782 0.825 RESID 53 (G): N 108.525 108.525 106.996 1.529 RESID 53 (G): C 182.708 182.708 173.840 8.868 RESID 53 (G): CA 41.602 41.602 45.354 -3.752 RESID 53 (G): H 8.121 8.121 7.537 0.584 RESID 54 (Y): N 114.992 114.992 122.623 -7.631 RESID 54 (Y): HA 5.182 5.182 5.163 0.019 RESID 54 (Y): C 176.195 176.195 176.858 -0.663 RESID 54 (Y): CA 55.026 55.026 57.320 -2.294 RESID 54 (Y): CB 37.395 37.395 39.489 -2.094 RESID 54 (Y): H 8.187 8.187 8.314 -0.127 RESID 55 (F): N 118.041 118.041 122.625 -4.584 RESID 55 (F): HA 5.103 5.103 5.057 0.046 RESID 55 (F): C 181.875 181.875 173.190 8.685 RESID 55 (F): CA 52.925 52.925 56.151 -3.226 RESID 55 (F): CB 38.167 38.167 42.146 -3.979 RESID 55 (F): H 9.093 9.093 8.750 0.343 RESID 56 (T): N 109.577 109.577 108.081 1.496 RESID 56 (T): HA 5.267 5.267 4.006 1.261 RESID 56 (T): C 178.403 178.403 173.432 4.971 RESID 56 (T): CA 56.522 56.522 59.849 -3.327 RESID 56 (T): CB 69.673 69.673 71.704 -2.031 RESID 56 (T): H 7.949 7.949 7.878 0.071 RESID 57 (K): N 121.639 121.639 121.613 0.026 RESID 57 (K): HA 3.995 3.995 4.333 -0.338 RESID 57 (K): C 176.706 176.706 176.520 0.186 RESID 57 (K): CA 55.695 55.695 57.385 -1.690 RESID 57 (K): CB 29.384 29.384 31.670 -2.286 RESID 57 (K): H 8.703 8.703 8.549 0.154 RESID 58 (G): N 114.416 114.416 112.839 1.577 RESID 58 (G): C 180.079 180.079 174.696 5.383 RESID 58 (G): CA 42.359 42.359 45.162 -2.803 RESID 58 (G): H 10.495 10.495 9.060 1.435 RESID 59 (M): N 118.231 118.231 117.896 0.335 RESID 59 (M): HA 4.366 4.366 4.702 -0.336 RESID 59 (M): C 178.798 178.798 175.722 3.076 RESID 59 (M): CA 55.129 55.129 55.536 -0.407 RESID 59 (M): CB 32.196 32.196 33.631 -1.435 RESID 59 (M): H 7.681 7.681 8.141 -0.460 RESID 60 (M): N 118.667 118.667 117.850 0.817 RESID 60 (M): HA 4.629 4.629 4.834 -0.205 RESID 60 (M): C 178.834 178.834 174.923 3.911 RESID 60 (M): CA 49.108 49.108 53.914 -4.806 RESID 60 (M): CB 30.952 30.952 35.016 -4.064 RESID 60 (M): H 8.905 8.905 7.874 1.031 RESID 61 (V): N 114.198 114.198 116.819 -2.621 RESID 61 (V): HA 4.156 4.156 4.569 -0.413 RESID 61 (V): C 176.731 176.731 176.502 0.229 RESID 61 (V): CA 59.365 59.365 60.584 -1.219 RESID 61 (V): CB 29.681 29.681 33.742 -4.061 RESID 61 (V): H 8.062 8.062 8.068 -0.006 RESID 62 (K): N 124.862 124.862 122.218 2.644 RESID 62 (K): HA 4.149 4.149 4.285 -0.136 RESID 62 (K): CA 58.246 58.246 59.894 -1.648 RESID 62 (K): CB 27.150 27.150 30.559 -3.409 RESID 62 (K): H 8.736 8.736 8.817 -0.081 RESID 63 (P): HA 4.398 4.398 4.352 0.046 RESID 63 (P): C 174.841 174.841 175.445 -0.604 RESID 63 (P): CA 62.928 62.928 63.521 -0.593 RESID 63 (P): CB 28.227 28.227 29.804 -1.577 RESID 64 (F): N 115.340 115.340 118.517 -3.177 RESID 64 (F): HA 3.634 3.634 4.408 -0.774 RESID 64 (F): C 178.782 178.782 174.431 4.351 RESID 64 (F): CA 57.693 57.693 59.357 -1.664 RESID 64 (F): CB 37.274 37.274 40.067 -2.793 RESID 64 (F): H 6.870 6.870 7.995 -1.125 RESID 65 (E): N 120.356 120.356 120.776 -0.420 RESID 65 (E): HA 3.952 3.952 4.040 -0.088 RESID 65 (E): C 177.209 177.209 177.941 -0.732 RESID 65 (E): CA 57.784 57.784 59.558 -1.774 RESID 65 (E): CB 28.089 28.089 30.063 -1.974 RESID 65 (E): H 8.429 8.429 8.319 0.110 RESID 66 (D): N 117.560 117.560 119.685 -2.125 RESID 66 (D): HA 4.303 4.303 4.246 0.057 RESID 66 (D): C 176.337 176.337 176.316 0.021 RESID 66 (D): CA 54.027 54.027 56.808 -2.781 RESID 66 (D): CB 37.522 37.522 40.743 -3.221 RESID 66 (D): H 8.925 8.925 7.752 1.173 RESID 67 (A): N 117.959 117.959 119.150 -1.191 RESID 67 (A): HA 4.125 4.125 4.345 -0.220 RESID 67 (A): C 174.155 174.155 176.013 -1.858 RESID 67 (A): CA 51.107 51.107 51.308 -0.201 RESID 67 (A): CB 17.222 17.222 17.953 -0.731 RESID 67 (A): H 6.805 6.805 7.023 -0.218 RESID 68 (A): N 120.884 120.884 120.687 0.197 RESID 68 (A): HA 3.673 3.673 4.049 -0.376 RESID 68 (A): C 175.535 175.535 176.515 -0.980 RESID 68 (A): CA 52.324 52.324 52.389 -0.065 RESID 68 (A): CB 15.955 15.955 20.557 -4.602 RESID 68 (A): H 8.836 8.836 6.929 1.907 RESID 69 (F): N 110.173 110.173 111.703 -1.530 RESID 69 (F): HA 4.002 4.002 4.880 -0.878 RESID 69 (F): C 178.751 178.751 175.600 3.151 RESID 69 (F): CA 58.480 58.480 55.861 2.619 RESID 69 (F): CB 34.828 34.828 39.816 -4.988 RESID 69 (F): H 8.087 8.087 6.741 1.346 RESID 70 (K): N 116.963 116.963 121.331 -4.368 RESID 70 (K): HA 4.378 4.378 4.457 -0.079 RESID 70 (K): C 177.534 177.534 176.263 1.271 RESID 70 (K): CA 53.602 53.602 56.787 -3.185 RESID 70 (K): CB 31.105 31.105 32.040 -0.935 RESID 70 (K): H 6.997 6.997 8.055 -1.058 RESID 71 (L): N 118.952 118.952 119.401 -0.449 RESID 71 (L): HA 4.194 4.194 4.444 -0.250 RESID 71 (L): C 176.388 176.388 176.229 0.159 RESID 71 (L): CA 51.970 51.970 53.733 -1.763 RESID 71 (L): CB 39.942 39.942 42.454 -2.512 RESID 71 (L): H 6.933 6.933 7.401 -0.468 RESID 72 (Q): N 121.738 121.738 117.931 3.807 RESID 72 (Q): HA 4.320 4.320 4.526 -0.206 RESID 72 (Q): C 177.973 177.973 175.990 1.983 RESID 72 (Q): CA 51.222 51.222 54.200 -2.978 RESID 72 (Q): CB 26.606 26.606 30.230 -3.624 RESID 72 (Q): H 9.040 9.040 8.595 0.445 RESID 73 (V): N 122.076 122.076 122.351 -0.275 RESID 73 (V): HA 2.831 2.831 3.722 -0.891 RESID 73 (V): C 177.702 177.702 176.276 1.426 RESID 73 (V): CA 64.398 64.398 64.522 -0.124 RESID 73 (V): CB 27.458 27.458 30.230 -2.772 RESID 73 (V): H 8.759 8.759 8.474 0.285 RESID 74 (G): N 117.298 117.298 115.507 1.791 RESID 74 (G): C 181.597 181.597 173.391 8.206 RESID 74 (G): CA 41.859 41.859 44.495 -2.636 RESID 74 (G): H 8.626 8.626 8.399 0.227 RESID 75 (E): N 122.135 122.135 120.169 1.966 RESID 75 (E): HA 4.136 4.136 4.672 -0.536 RESID 75 (E): C 180.891 180.891 175.104 5.787 RESID 75 (E): CA 53.363 53.363 54.682 -1.319 RESID 75 (E): CB 29.409 29.409 32.538 -3.129 RESID 75 (E): H 7.877 7.877 8.100 -0.223 RESID 76 (V): N 121.950 121.950 123.313 -1.363 RESID 76 (V): HA 4.940 4.940 4.418 0.522 RESID 76 (V): C 177.920 177.920 175.965 1.955 RESID 76 (V): CA 56.931 56.931 61.550 -4.619 RESID 76 (V): CB 31.041 31.041 32.965 -1.924 RESID 76 (V): H 7.877 7.877 8.426 -0.549 RESID 77 (S): N 125.434 125.434 121.922 3.512 RESID 77 (S): HA 4.275 4.275 4.420 -0.145 RESID 77 (S): C 181.544 181.544 174.054 7.490 RESID 77 (S): CA 56.028 56.028 58.343 -2.315 RESID 77 (S): CB 62.729 62.729 64.845 -2.116 RESID 77 (S): H 9.611 9.611 8.922 0.689 RESID 78 (E): N 114.680 114.680 117.160 -2.480 RESID 78 (E): HA 4.611 4.611 4.782 -0.171 RESID 78 (E): CA 52.746 52.746 52.398 0.348 RESID 78 (E): CB 25.504 25.504 29.856 -4.352 RESID 78 (E): H 7.589 7.589 8.518 -0.929 RESID 79 (P): HA 4.730 4.730 4.513 0.217 RESID 79 (P): C 177.642 177.642 175.732 1.910 RESID 79 (P): CA 60.478 60.478 62.816 -2.337 RESID 79 (P): CB 28.300 28.300 30.796 -2.496 RESID 80 (I): N 127.418 127.418 125.167 2.251 RESID 80 (I): HA 4.500 4.500 4.131 0.369 RESID 80 (I): C 179.315 179.315 175.972 3.343 RESID 80 (I): CA 54.708 54.708 59.237 -4.529 RESID 80 (I): CB 37.118 37.118 37.007 0.111 RESID 80 (I): H 9.614 9.614 8.092 1.522 RESID 81 (K): N 129.156 129.156 130.782 -1.626 RESID 81 (K): HA 4.276 4.276 4.101 0.175 RESID 81 (K): C 179.186 179.186 175.566 3.620 RESID 81 (K): CA 52.880 52.880 57.001 -4.121 RESID 81 (K): CB 30.805 30.805 32.539 -1.734 RESID 81 (K): H 8.637 8.637 8.796 -0.159 RESID 82 (S): N 125.346 125.346 123.026 2.320 RESID 82 (S): HA 4.836 4.836 4.757 0.079 RESID 82 (S): C 179.369 179.369 173.966 5.403 RESID 82 (S): CA 53.893 53.893 56.524 -2.631 RESID 82 (S): CB 64.579 64.579 65.731 -1.152 RESID 82 (S): H 9.532 9.532 8.112 1.420 RESID 83 (E): N 118.760 118.760 120.721 -1.961 RESID 83 (E): HA 4.048 4.048 3.999 0.049 RESID 83 (E): C 177.803 177.803 176.802 1.001 RESID 83 (E): CA 55.358 55.358 58.696 -3.338 RESID 83 (E): CB 26.345 26.345 29.070 -2.725 RESID 83 (E): H 9.535 9.535 8.622 0.913 RESID 84 (F): N 118.360 118.360 118.366 -0.006 RESID 84 (F): HA 4.528 4.528 4.512 0.016 RESID 84 (F): C 179.367 179.367 175.941 3.426 RESID 84 (F): CA 55.118 55.118 57.758 -2.640 RESID 84 (F): CB 37.036 37.036 39.435 -2.399 RESID 84 (F): H 8.803 8.803 7.959 0.844 RESID 85 (G): N 107.365 107.365 105.474 1.891 RESID 85 (G): C 184.805 184.805 173.123 11.682 RESID 85 (G): CA 41.678 41.678 44.260 -2.582 RESID 85 (G): H 7.323 7.323 7.382 -0.059 RESID 86 (Y): N 119.303 119.303 122.840 -3.537 RESID 86 (Y): HA 4.995 4.995 4.700 0.295 RESID 86 (Y): C 180.178 180.178 175.799 4.379 RESID 86 (Y): CA 54.376 54.376 58.581 -4.205 RESID 86 (Y): CB 38.443 38.443 38.444 -0.001 RESID 86 (Y): H 8.990 8.990 7.941 1.049 RESID 87 (H): N 120.588 120.588 123.781 -3.193 RESID 87 (H): HA 5.531 5.531 5.167 0.364 RESID 87 (H): CA 51.473 51.473 55.892 -4.419 RESID 87 (H): CB 28.179 28.179 31.622 -3.443 RESID 87 (H): H 9.791 9.791 8.655 1.136 RESID 88 (I): N 122.986 122.986 127.659 -4.673 RESID 88 (I): HA 4.045 4.045 4.475 -0.430 RESID 88 (I): C 179.375 179.375 175.370 4.005 RESID 88 (I): CA 59.223 59.223 59.006 0.217 RESID 88 (I): CB 37.353 37.353 36.894 0.459 RESID 88 (I): H 9.161 9.161 8.206 0.955 RESID 89 (I): N 128.220 128.220 128.686 -0.466 RESID 89 (I): HA 4.781 4.781 4.485 0.296 RESID 89 (I): C 181.174 181.174 175.119 6.055 RESID 89 (I): CA 57.728 57.728 60.908 -3.180 RESID 89 (I): CB 38.596 38.596 38.934 -0.338 RESID 89 (I): H 8.568 8.568 8.211 0.357 RESID 90 (K): N 125.284 125.284 127.267 -1.983 RESID 90 (K): HA 5.164 5.164 5.138 0.026 RESID 90 (K): C 179.565 179.565 175.651 3.914 RESID 90 (K): CA 51.371 51.371 54.113 -2.742 RESID 90 (K): CB 32.655 32.655 35.646 -2.991 RESID 90 (K): H 8.580 8.580 8.485 0.095 RESID 91 (R): N 126.331 126.331 126.891 -0.560 RESID 91 (R): HA 5.017 5.017 4.434 0.583 RESID 91 (R): C 179.376 179.376 175.476 3.900 RESID 91 (R): CA 52.913 52.913 57.524 -4.611 RESID 91 (R): CB 27.562 27.562 31.029 -3.467 RESID 91 (R): H 7.641 7.641 8.210 -0.569 RESID 92 (F): N 127.260 127.260 124.948 2.312 RESID 92 (F): HA 4.506 4.506 4.634 -0.128 RESID 92 (F): C 179.492 179.492 176.474 3.018 RESID 92 (F): CA 56.238 56.238 58.399 -2.161 RESID 92 (F): CB 39.606 39.606 40.718 -1.111 RESID 92 (F): H 9.044 9.044 8.013 1.031 N HA C CA CB H RESID 3 (S): 4.681 0.301 ----- -3.404 -0.894 0.241 RESID 4 (N): 2.650 0.058 6.404 -3.213 -3.674 0.137 RESID 5 (K): 2.440 -0.012 4.373 -2.326 -2.991 0.561 RESID 6 (I): 2.279 0.855 8.735 -2.490 -2.267 0.244 RESID 7 (K): -0.934 0.112 0.476 -6.131 -2.013 -0.096 RESID 8 (C): -1.134 0.579 9.259 -3.890 -0.010 -1.273 RESID 9 (S): 0.557 0.400 8.162 -3.259 -1.290 0.662 RESID 10 (H): 5.800 1.212 ----- -4.689 2.437 0.682 RESID 11 (I): 0.127 -0.862 8.073 -1.573 -2.678 0.106 RESID 12 (L): 0.348 -0.399 3.465 -3.498 -1.053 -0.336 RESID 13 (V): 1.237 0.207 4.350 -3.393 -2.493 1.152 RESID 14 (S): 1.059 -0.128 5.671 0.334 -2.036 0.232 RESID 15 (K): -1.014 -0.063 2.772 -3.617 -1.314 0.028 RESID 16 (Q): 3.329 -1.010 -0.830 -2.594 -3.573 -0.364 RESID 17 (S): 0.052 -0.316 1.564 -2.654 -4.463 0.249 RESID 18 (E): 3.138 -0.359 -2.842 -2.677 -3.620 -1.049 RESID 19 (A): -0.104 -0.313 -2.846 -2.838 -4.357 -0.228 RESID 20 (L): 2.357 -0.477 -1.762 0.566 -3.112 0.451 RESID 21 (A): 0.732 -0.406 -4.681 -1.428 -5.218 -0.416 RESID 22 (I): -0.533 -0.292 -0.052 -3.113 -3.733 0.179 RESID 23 (M): 5.060 -0.239 -1.212 -2.460 -4.253 -0.184 RESID 24 (E): -1.798 -0.357 -3.210 -0.883 -4.187 -0.083 RESID 25 (K): 1.529 -0.097 -4.446 -2.072 -2.787 -0.602 RESID 26 (L): 2.663 0.063 -6.146 -2.503 -2.886 0.934 RESID 27 (K): 2.324 -0.004 -1.313 -2.111 -2.954 0.750 RESID 28 (S): 0.743 0.086 5.508 -3.080 -3.758 -0.349 RESID 29 (G): -2.530 ----- 6.084 -2.733 ----- -0.225 RESID 30 (E): 2.031 -0.380 3.716 -0.697 -4.576 -0.085 RESID 31 (K): 1.806 -0.462 0.896 -0.975 -3.592 0.470 RESID 32 (F): 0.285 -0.570 -0.074 -2.066 -1.990 -0.113 RESID 33 (G): -3.223 ----- 3.342 -2.982 ----- 0.402 RESID 34 (K): -0.043 -0.164 -1.130 -1.815 -1.826 -0.911 RESID 35 (L): 2.569 -0.536 -1.856 -1.223 -3.702 -0.299 RESID 36 (A): -2.160 -0.361 -2.485 -2.311 -3.735 0.158 RESID 37 (K): 2.145 -0.435 -1.580 -1.395 -2.570 -0.450 RESID 38 (E): -2.510 -0.362 -0.908 -0.834 -3.084 0.429 RESID 39 (L): -5.352 0.435 -0.352 -4.766 -0.492 0.175 RESID 40 (S): -3.121 0.205 1.578 -5.250 -0.051 0.259 RESID 41 (I): -0.227 0.281 2.163 -2.838 -3.990 1.020 RESID 42 (D): -0.742 0.336 2.193 -4.888 -3.818 -0.439 RESID 43 (S): -0.079 -0.050 2.355 -2.714 -3.424 -0.403 RESID 44 (G): 1.014 ----- 6.456 -1.262 ----- 0.196 RESID 45 (S): -5.161 -0.012 2.089 -2.202 -1.022 -0.501 RESID 46 (A): 7.217 -0.805 -3.750 -0.440 -2.696 0.711 RESID 47 (K): -4.579 -0.204 0.477 -2.181 -3.939 -0.545 RESID 48 (K): 1.472 0.050 2.117 -3.446 -3.447 -0.151 RESID 49 (N): -1.816 -0.059 4.456 -2.151 -4.330 -0.329 RESID 50 (G): 2.464 ----- 7.339 -3.347 ----- -0.344 RESID 51 (N): -0.322 0.211 4.306 0.295 -2.519 -0.868 RESID 52 (L): 7.038 0.015 -1.045 -3.704 -1.123 0.825 RESID 53 (G): 1.529 ----- 8.868 -3.752 ----- 0.584 RESID 54 (Y): -7.631 0.019 -0.663 -2.294 -2.094 -0.127 RESID 55 (F): -4.584 0.046 8.685 -3.226 -3.979 0.343 RESID 56 (T): 1.496 1.261 4.971 -3.327 -2.031 0.071 RESID 57 (K): 0.026 -0.338 0.186 -1.690 -2.286 0.154 RESID 58 (G): 1.577 ----- 5.383 -2.803 ----- 1.435 RESID 59 (M): 0.335 -0.336 3.076 -0.407 -1.435 -0.460 RESID 60 (M): 0.817 -0.205 3.911 -4.806 -4.064 1.031 RESID 61 (V): -2.621 -0.413 0.229 -1.219 -4.061 -0.006 RESID 62 (K): 2.644 -0.136 ----- -1.648 -3.409 -0.081 RESID 63 (P): ----- 0.046 -0.604 -0.593 -1.577 ----- RESID 64 (F): -3.177 -0.774 4.351 -1.664 -2.793 -1.125 RESID 65 (E): -0.420 -0.088 -0.732 -1.774 -1.974 0.110 RESID 66 (D): -2.125 0.057 0.021 -2.781 -3.221 1.173 RESID 67 (A): -1.191 -0.220 -1.858 -0.201 -0.731 -0.218 RESID 68 (A): 0.197 -0.376 -0.980 -0.065 -4.602 1.907 RESID 69 (F): -1.530 -0.878 3.151 2.619 -4.988 1.346 RESID 70 (K): -4.368 -0.079 1.271 -3.185 -0.935 -1.058 RESID 71 (L): -0.449 -0.250 0.159 -1.763 -2.512 -0.468 RESID 72 (Q): 3.807 -0.206 1.983 -2.978 -3.624 0.445 RESID 73 (V): -0.275 -0.891 1.426 -0.124 -2.772 0.285 RESID 74 (G): 1.791 ----- 8.206 -2.636 ----- 0.227 RESID 75 (E): 1.966 -0.536 5.787 -1.319 -3.129 -0.223 RESID 76 (V): -1.363 0.522 1.955 -4.619 -1.924 -0.549 RESID 77 (S): 3.512 -0.145 7.490 -2.315 -2.116 0.689 RESID 78 (E): -2.480 -0.171 ----- 0.348 -4.352 -0.929 RESID 79 (P): ----- 0.217 1.910 -2.337 -2.496 ----- RESID 80 (I): 2.251 0.369 3.343 -4.529 0.111 1.522 RESID 81 (K): -1.626 0.175 3.620 -4.121 -1.734 -0.159 RESID 82 (S): 2.320 0.079 5.403 -2.631 -1.152 1.420 RESID 83 (E): -1.961 0.049 1.001 -3.338 -2.725 0.913 RESID 84 (F): -0.006 0.016 3.426 -2.640 -2.399 0.844 RESID 85 (G): 1.891 ----- 11.682 -2.582 ----- -0.059 RESID 86 (Y): -3.537 0.295 4.379 -4.205 -0.001 1.049 RESID 87 (H): -3.193 0.364 ----- -4.419 -3.443 1.136 RESID 88 (I): -4.673 -0.430 4.005 0.217 0.459 0.955 RESID 89 (I): -0.466 0.296 6.055 -3.180 -0.338 0.357 RESID 90 (K): -1.983 0.026 3.914 -2.742 -2.991 0.095 RESID 91 (R): -0.560 0.583 3.900 -4.611 -3.467 -0.569 RESID 92 (F): 2.312 -0.128 3.018 -2.161 -1.111 1.031 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 88 Average Difference: -0.137 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 99 Average Difference: 0.030 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 4.307 ppm Count: 85 Average Difference: -2.327 +/- 3.646 ppm DATA CS_STAT_INFO CA RMS: 2.833 ppm Count: 91 Average Difference: 2.411 +/- 1.494 ppm DATA CS_STAT_INFO CB RMS: 2.940 ppm Count: 83 Average Difference: 2.574 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 88 Average Difference: -0.156 +/- 0.663 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.617 -0.148 RESID 2 (P): CA 60.249 60.249 62.200 -1.951 RESID 2 (P): CB 29.536 29.536 32.446 -2.910 RESID 3 (S): N 116.356 116.356 113.694 2.662 RESID 3 (S): HA 4.457 4.457 4.565 -0.108 RESID 3 (S): CA 55.255 55.255 57.837 -2.582 RESID 3 (S): CB 61.066 61.066 62.910 -1.844 RESID 3 (S): H 8.502 8.502 8.244 0.258 RESID 4 (N): N 120.863 120.863 121.393 -0.530 RESID 4 (N): HA 4.696 4.696 4.509 0.187 RESID 4 (N): C 180.499 180.499 174.135 6.364 RESID 4 (N): CA 50.736 50.736 55.220 -4.484 RESID 4 (N): CB 35.801 35.801 38.891 -3.090 RESID 4 (N): H 8.463 8.463 8.316 0.147 RESID 5 (K): N 119.444 119.444 114.878 4.566 RESID 5 (K): HA 5.096 5.096 5.120 -0.024 RESID 5 (K): C 179.306 179.306 174.708 4.598 RESID 5 (K): CA 51.949 51.949 54.271 -2.322 RESID 5 (K): CB 32.641 32.641 36.180 -3.539 RESID 5 (K): H 7.965 7.965 7.675 0.290 RESID 6 (I): N 115.941 115.941 114.001 1.940 RESID 6 (I): HA 4.561 4.561 3.667 0.894 RESID 6 (I): C 183.130 183.130 173.732 9.398 RESID 6 (I): CA 56.718 56.718 58.822 -2.104 RESID 6 (I): CB 39.704 39.704 42.278 -2.574 RESID 6 (I): H 8.133 8.133 7.827 0.306 RESID 7 (K): N 122.265 122.265 123.470 -1.205 RESID 7 (K): HA 4.755 4.755 4.685 0.070 RESID 7 (K): C 177.364 177.364 176.971 0.393 RESID 7 (K): CA 51.228 51.228 57.553 -6.325 RESID 7 (K): CB 31.186 31.186 33.249 -2.063 RESID 7 (K): H 8.155 8.155 8.254 -0.099 RESID 8 (C): N 118.452 118.452 119.109 -0.657 RESID 8 (C): HA 5.755 5.755 5.280 0.475 RESID 8 (C): C 181.803 181.803 172.562 9.241 RESID 8 (C): CA 53.600 53.600 57.383 -3.783 RESID 8 (C): CB 30.585 30.585 30.720 -0.135 RESID 8 (C): H 7.243 7.243 8.412 -1.169 RESID 9 (S): N 115.559 115.559 114.829 0.730 RESID 9 (S): HA 5.777 5.777 5.415 0.362 RESID 9 (S): C 181.609 181.609 173.312 8.297 RESID 9 (S): CA 53.256 53.256 56.163 -2.908 RESID 9 (S): CB 64.431 64.431 65.988 -1.557 RESID 9 (S): H 9.148 9.148 8.620 0.528 RESID 10 (H): N 119.227 119.227 112.450 6.777 RESID 10 (H): HA 6.491 6.491 5.435 1.056 RESID 10 (H): CA 51.244 51.244 56.000 -4.756 RESID 10 (H): CB 34.648 34.648 32.467 2.181 RESID 10 (H): H 9.626 9.626 8.568 1.058 RESID 11 (I): N 121.859 121.859 121.617 0.242 RESID 11 (I): HA 3.408 3.408 4.393 -0.985 RESID 11 (I): C 182.235 182.235 174.261 7.974 RESID 11 (I): CA 58.608 58.608 60.118 -1.510 RESID 11 (I): CB 38.557 38.557 41.432 -2.875 RESID 11 (I): H 8.978 8.978 8.922 0.056 RESID 12 (L): N 128.789 128.789 128.613 0.176 RESID 12 (L): HA 5.048 5.048 5.470 -0.422 RESID 12 (L): C 180.111 180.111 176.660 3.451 RESID 12 (L): CA 49.529 49.529 53.106 -3.577 RESID 12 (L): CB 42.274 42.274 42.880 -0.606 RESID 12 (L): H 7.659 7.659 8.048 -0.389 RESID 13 (V): N 117.652 117.652 120.362 -2.710 RESID 13 (V): HA 4.923 4.923 4.767 0.156 RESID 13 (V): C 178.956 178.956 175.976 2.980 RESID 13 (V): CA 56.356 56.356 60.207 -3.851 RESID 13 (V): CB 32.245 32.245 34.862 -2.617 RESID 13 (V): H 8.916 8.916 7.932 0.984 RESID 14 (S): N 115.236 115.236 114.100 1.136 RESID 14 (S): HA 4.591 4.591 4.604 -0.013 RESID 14 (S): C 179.440 179.440 174.150 5.290 RESID 14 (S): CA 58.302 58.302 58.808 -0.506 RESID 14 (S): CB 61.585 61.585 63.468 -1.883 RESID 14 (S): H 8.799 8.799 8.486 0.313 RESID 15 (K): N 117.100 117.100 118.967 -1.867 RESID 15 (K): HA 4.813 4.813 4.794 0.019 RESID 15 (K): C 178.183 178.183 176.371 1.812 RESID 15 (K): CA 51.798 51.798 55.480 -3.682 RESID 15 (K): CB 32.956 32.956 34.487 -1.531 RESID 15 (K): H 7.749 7.749 7.671 0.078 RESID 16 (Q): N 126.339 126.339 120.988 5.351 RESID 16 (Q): HA 2.545 2.545 3.660 -1.115 RESID 16 (Q): C 176.604 176.604 177.756 -1.152 RESID 16 (Q): CA 56.439 56.439 59.056 -2.617 RESID 16 (Q): CB 24.764 24.764 28.295 -3.531 RESID 16 (Q): H 8.810 8.810 9.122 -0.312 RESID 17 (S): N 112.691 112.691 113.511 -0.820 RESID 17 (S): HA 3.841 3.841 4.203 -0.362 RESID 17 (S): C 176.880 176.880 175.115 1.765 RESID 17 (S): CA 58.169 58.169 60.985 -2.816 RESID 17 (S): CB 58.144 58.144 62.652 -4.508 RESID 17 (S): H 8.637 8.637 8.528 0.109 RESID 18 (E): N 122.640 122.640 120.481 2.159 RESID 18 (E): HA 4.044 4.044 4.288 -0.244 RESID 18 (E): C 176.035 176.035 177.391 -1.356 RESID 18 (E): CA 55.051 55.051 57.604 -2.553 RESID 18 (E): CB 26.903 26.903 30.230 -3.327 RESID 18 (E): H 6.560 6.560 7.535 -0.975 RESID 19 (A): N 122.963 122.963 121.931 1.032 RESID 19 (A): HA 3.805 3.805 4.111 -0.306 RESID 19 (A): C 175.728 175.728 179.752 -4.024 RESID 19 (A): CA 51.950 51.950 55.021 -3.071 RESID 19 (A): CB 14.490 14.490 18.856 -4.366 RESID 19 (A): H 7.435 7.435 7.626 -0.191 RESID 20 (L): N 117.683 117.683 119.254 -1.571 RESID 20 (L): HA 3.901 3.901 4.079 -0.178 RESID 20 (L): C 174.983 174.983 178.438 -3.455 RESID 20 (L): CA 55.009 55.009 56.534 -1.525 RESID 20 (L): CB 38.841 38.841 41.928 -3.087 RESID 20 (L): H 8.204 8.204 8.286 -0.082 RESID 21 (A): N 122.191 122.191 122.381 -0.190 RESID 21 (A): HA 4.144 4.144 4.429 -0.285 RESID 21 (A): C 173.510 173.510 178.816 -5.306 RESID 21 (A): CA 52.086 52.086 54.491 -2.405 RESID 21 (A): CB 14.862 14.862 17.903 -3.041 RESID 21 (A): H 7.432 7.432 8.087 -0.655 RESID 22 (I): N 120.079 120.079 117.762 2.317 RESID 22 (I): HA 3.403 3.403 3.896 -0.493 RESID 22 (I): C 177.128 177.128 176.928 0.200 RESID 22 (I): CA 62.278 62.278 62.409 -0.131 RESID 22 (I): CB 34.307 34.307 37.159 -2.852 RESID 22 (I): H 7.649 7.649 7.568 0.081 RESID 23 (M): N 118.682 118.682 113.978 4.704 RESID 23 (M): HA 4.260 4.260 4.543 -0.283 RESID 23 (M): C 175.086 175.086 175.809 -0.723 RESID 23 (M): CA 54.737 54.737 57.462 -2.725 RESID 23 (M): CB 27.240 27.240 33.289 -6.049 RESID 23 (M): H 8.008 8.008 7.448 0.560 RESID 24 (E): N 118.261 118.261 117.496 0.765 RESID 24 (E): HA 4.005 4.005 4.295 -0.290 RESID 24 (E): C 175.157 175.157 178.013 -2.856 RESID 24 (E): CA 56.463 56.463 56.782 -0.319 RESID 24 (E): CB 26.251 26.251 30.495 -4.244 RESID 24 (E): H 7.527 7.527 7.369 0.158 RESID 25 (K): N 121.138 121.138 121.260 -0.122 RESID 25 (K): HA 4.009 4.009 4.089 -0.080 RESID 25 (K): C 174.603 174.603 178.866 -4.263 RESID 25 (K): CA 56.861 56.861 58.643 -1.782 RESID 25 (K): CB 29.809 29.809 32.245 -2.436 RESID 25 (K): H 7.645 7.645 8.088 -0.443 RESID 26 (L): N 121.410 121.410 118.893 2.517 RESID 26 (L): HA 4.181 4.181 4.132 0.049 RESID 26 (L): C 172.921 172.921 179.383 -6.462 RESID 26 (L): CA 54.907 54.907 57.096 -2.188 RESID 26 (L): CB 38.505 38.505 41.281 -2.776 RESID 26 (L): H 8.617 8.617 7.906 0.711 RESID 27 (K): N 121.975 121.975 118.907 3.068 RESID 27 (K): HA 4.023 4.023 4.028 -0.005 RESID 27 (K): C 176.493 176.493 177.500 -1.007 RESID 27 (K): CA 56.612 56.612 58.654 -2.042 RESID 27 (K): CB 29.258 29.258 31.892 -2.634 RESID 27 (K): H 8.239 8.239 7.818 0.421 RESID 28 (S): N 113.123 113.123 111.519 1.604 RESID 28 (S): HA 4.472 4.472 4.446 0.026 RESID 28 (S): C 180.378 180.378 174.809 5.569 RESID 28 (S): CA 56.232 56.232 58.824 -2.592 RESID 28 (S): CB 60.798 60.798 64.242 -3.444 RESID 28 (S): H 7.620 7.620 7.846 -0.226 RESID 29 (G): N 107.497 107.497 108.412 -0.915 RESID 29 (G): C 179.552 179.552 173.720 5.832 RESID 29 (G): CA 42.048 42.048 44.832 -2.784 RESID 29 (G): H 7.667 7.667 7.729 -0.062 RESID 30 (E): N 121.320 121.320 119.557 1.763 RESID 30 (E): HA 4.223 4.223 4.585 -0.362 RESID 30 (E): C 178.900 178.900 175.504 3.396 RESID 30 (E): CA 54.202 54.202 54.638 -0.436 RESID 30 (E): CB 27.081 27.081 31.535 -4.454 RESID 30 (E): H 7.690 7.690 7.807 -0.117 RESID 31 (K): N 122.239 122.239 119.665 2.574 RESID 31 (K): HA 4.231 4.231 4.678 -0.447 RESID 31 (K): C 177.152 177.152 176.682 0.470 RESID 31 (K): CA 53.334 53.334 54.616 -1.282 RESID 31 (K): CB 30.136 30.136 34.225 -4.089 RESID 31 (K): H 8.793 8.793 8.219 0.574 RESID 32 (F): N 126.167 126.167 124.771 1.396 RESID 32 (F): HA 3.635 3.635 4.264 -0.629 RESID 32 (F): C 177.437 177.437 177.199 0.238 RESID 32 (F): CA 60.082 60.082 61.557 -1.475 RESID 32 (F): CB 37.526 37.526 39.191 -1.665 RESID 32 (F): H 9.002 9.002 9.065 -0.063 RESID 33 (G): N 103.648 103.648 106.602 -2.954 RESID 33 (G): C 179.280 179.280 175.864 3.416 RESID 33 (G): CA 44.159 44.159 46.830 -2.671 RESID 33 (G): H 9.168 9.168 8.704 0.464 RESID 34 (K): N 120.972 120.972 120.724 0.248 RESID 34 (K): HA 3.970 3.970 4.104 -0.134 RESID 34 (K): C 176.326 176.326 177.121 -0.795 RESID 34 (K): CA 56.242 56.242 58.583 -2.341 RESID 34 (K): CB 30.335 30.335 32.204 -1.869 RESID 34 (K): H 6.642 6.642 8.472 -1.830 RESID 35 (L): N 118.154 118.154 116.354 1.800 RESID 35 (L): HA 3.903 3.903 4.475 -0.572 RESID 35 (L): C 175.872 175.872 177.671 -1.799 RESID 35 (L): CA 54.492 54.492 55.601 -1.109 RESID 35 (L): CB 38.770 38.770 42.387 -3.617 RESID 35 (L): H 7.425 7.425 7.483 -0.058 RESID 36 (A): N 120.438 120.438 122.702 -2.264 RESID 36 (A): HA 3.690 3.690 3.980 -0.290 RESID 36 (A): C 176.117 176.117 178.444 -2.327 RESID 36 (A): CA 52.574 52.574 54.593 -2.019 RESID 36 (A): CB 14.731 14.731 18.554 -3.823 RESID 36 (A): H 8.229 8.229 7.966 0.263 RESID 37 (K): N 116.463 116.463 115.568 0.895 RESID 37 (K): HA 4.047 4.047 4.505 -0.458 RESID 37 (K): C 175.232 175.232 176.292 -1.060 RESID 37 (K): CA 56.418 56.418 57.174 -0.756 RESID 37 (K): CB 29.957 29.957 31.970 -2.013 RESID 37 (K): H 7.568 7.568 7.883 -0.315 RESID 38 (E): N 115.319 115.319 117.737 -2.418 RESID 38 (E): HA 4.034 4.034 4.382 -0.348 RESID 38 (E): C 176.423 176.423 177.178 -0.755 RESID 38 (E): CA 55.769 55.769 56.862 -1.093 RESID 38 (E): CB 28.289 28.289 31.564 -3.276 RESID 38 (E): H 7.766 7.766 7.464 0.302 RESID 39 (L): N 114.689 114.689 120.199 -5.510 RESID 39 (L): HA 4.495 4.495 4.107 0.388 RESID 39 (L): C 177.452 177.452 177.810 -0.358 RESID 39 (L): CA 52.045 52.045 56.852 -4.808 RESID 39 (L): CB 41.820 41.820 42.481 -0.661 RESID 39 (L): H 8.214 8.214 8.080 0.134 RESID 40 (S): N 110.112 110.112 113.188 -3.076 RESID 40 (S): HA 4.617 4.617 4.384 0.233 RESID 40 (S): C 177.179 177.179 175.656 1.523 RESID 40 (S): CA 54.102 54.102 59.306 -5.204 RESID 40 (S): CB 62.559 62.559 63.018 -0.459 RESID 40 (S): H 7.848 7.848 7.526 0.322 RESID 41 (I): N 119.941 119.941 120.519 -0.578 RESID 41 (I): HA 4.370 4.370 4.051 0.319 RESID 41 (I): C 178.010 178.010 175.751 2.259 RESID 41 (I): CA 58.878 58.878 61.610 -2.732 RESID 41 (I): CB 34.345 34.345 38.312 -3.967 RESID 41 (I): H 9.126 9.126 8.070 1.056 RESID 42 (D): N 120.547 120.547 121.086 -0.539 RESID 42 (D): HA 4.833 4.833 4.446 0.387 RESID 42 (D): C 179.215 179.215 177.014 2.201 RESID 42 (D): CA 49.318 49.318 54.065 -4.747 RESID 42 (D): CB 37.216 37.216 40.661 -3.445 RESID 42 (D): H 7.476 7.476 7.763 -0.287 RESID 43 (S): N 122.805 122.805 122.626 0.179 RESID 43 (S): HA 4.115 4.115 4.103 0.012 RESID 43 (S): C 178.349 178.349 175.520 2.829 RESID 43 (S): CA 58.425 58.425 60.472 -2.047 RESID 43 (S): CB 59.904 59.904 63.066 -3.162 RESID 43 (S): H 8.215 8.215 8.477 -0.262 RESID 44 (G): N 107.974 107.974 105.947 2.027 RESID 44 (G): C 179.677 179.677 173.421 6.256 RESID 44 (G): CA 43.811 43.811 44.679 -0.868 RESID 44 (G): H 8.384 8.384 8.176 0.208 RESID 45 (S): N 110.539 110.539 116.610 -6.071 RESID 45 (S): HA 4.493 4.493 4.534 -0.041 RESID 45 (S): C 176.530 176.530 175.410 1.120 RESID 45 (S): CA 56.718 56.718 58.712 -1.994 RESID 45 (S): CB 62.291 62.291 63.333 -1.042 RESID 45 (S): H 7.177 7.177 7.759 -0.582 RESID 46 (A): N 132.579 132.579 125.960 6.619 RESID 46 (A): HA 3.738 3.738 4.458 -0.720 RESID 46 (A): C 175.404 175.404 179.169 -3.765 RESID 46 (A): CA 54.187 54.187 54.820 -0.633 RESID 46 (A): CB 15.937 15.937 18.615 -2.678 RESID 46 (A): H 8.726 8.726 8.059 0.667 RESID 47 (K): N 111.990 111.990 117.208 -5.218 RESID 47 (K): HA 4.107 4.107 4.193 -0.086 RESID 47 (K): C 177.450 177.450 177.456 -0.006 RESID 47 (K): CA 55.109 55.109 58.072 -2.963 RESID 47 (K): CB 28.849 28.849 32.836 -3.987 RESID 47 (K): H 7.668 7.668 8.208 -0.540 RESID 48 (K): N 118.900 118.900 116.638 2.262 RESID 48 (K): HA 4.603 4.603 4.550 0.053 RESID 48 (K): C 177.786 177.786 175.710 2.076 RESID 48 (K): CA 51.514 51.514 54.853 -3.339 RESID 48 (K): CB 28.458 28.458 31.822 -3.364 RESID 48 (K): H 7.382 7.382 7.784 -0.402 RESID 49 (N): N 115.995 115.995 117.723 -1.728 RESID 49 (N): HA 4.258 4.258 4.309 -0.051 RESID 49 (N): C 180.354 180.354 175.701 4.653 RESID 49 (N): CA 52.414 52.414 54.628 -2.214 RESID 49 (N): CB 33.322 33.322 37.377 -4.055 RESID 49 (N): H 8.021 8.021 8.146 -0.125 RESID 50 (G): N 104.621 104.621 103.066 1.555 RESID 50 (G): C 180.665 180.665 173.592 7.073 RESID 50 (G): CA 42.533 42.533 45.734 -3.201 RESID 50 (G): H 8.512 8.512 8.771 -0.259 RESID 51 (N): N 118.054 118.054 119.609 -1.555 RESID 51 (N): HA 4.799 4.799 4.594 0.205 RESID 51 (N): C 179.848 179.848 175.342 4.506 RESID 51 (N): CA 52.093 52.093 52.580 -0.487 RESID 51 (N): CB 35.797 35.797 38.329 -2.532 RESID 51 (N): H 7.146 7.146 8.180 -1.034 RESID 52 (L): N 126.673 126.673 121.791 4.882 RESID 52 (L): HA 4.320 4.320 4.513 -0.193 RESID 52 (L): C 176.682 176.682 177.047 -0.365 RESID 52 (L): CA 51.441 51.441 54.363 -2.922 RESID 52 (L): CB 40.462 40.462 41.555 -1.093 RESID 52 (L): H 8.607 8.607 7.821 0.786 RESID 53 (G): N 108.525 108.525 107.243 1.282 RESID 53 (G): C 182.708 182.708 173.977 8.731 RESID 53 (G): CA 41.602 41.602 45.422 -3.821 RESID 53 (G): H 8.121 8.121 7.449 0.672 RESID 54 (Y): N 114.992 114.992 121.735 -6.743 RESID 54 (Y): HA 5.182 5.182 5.005 0.177 RESID 54 (Y): C 176.195 176.195 176.624 -0.429 RESID 54 (Y): CA 55.026 55.026 57.813 -2.787 RESID 54 (Y): CB 37.395 37.395 39.530 -2.135 RESID 54 (Y): H 8.187 8.187 8.387 -0.200 RESID 55 (F): N 118.041 118.041 122.689 -4.648 RESID 55 (F): HA 5.103 5.103 4.951 0.152 RESID 55 (F): C 181.875 181.875 173.383 8.492 RESID 55 (F): CA 52.925 52.925 56.196 -3.271 RESID 55 (F): CB 38.167 38.167 41.332 -3.165 RESID 55 (F): H 9.093 9.093 8.677 0.416 RESID 56 (T): N 109.577 109.577 108.932 0.645 RESID 56 (T): HA 5.267 5.267 3.996 1.271 RESID 56 (T): C 178.403 178.403 173.583 4.820 RESID 56 (T): CA 56.522 56.522 60.445 -3.923 RESID 56 (T): CB 69.673 69.673 71.586 -1.913 RESID 56 (T): H 7.949 7.949 7.864 0.085 RESID 57 (K): N 121.639 121.639 121.475 0.164 RESID 57 (K): HA 3.995 3.995 4.376 -0.381 RESID 57 (K): C 176.706 176.706 176.909 -0.203 RESID 57 (K): CA 55.695 55.695 57.350 -1.655 RESID 57 (K): CB 29.384 29.384 31.802 -2.418 RESID 57 (K): H 8.703 8.703 8.668 0.035 RESID 58 (G): N 114.416 114.416 112.637 1.779 RESID 58 (G): C 180.079 180.079 174.802 5.277 RESID 58 (G): CA 42.359 42.359 45.144 -2.785 RESID 58 (G): H 10.495 10.495 8.798 1.697 RESID 59 (M): N 118.231 118.231 117.760 0.471 RESID 59 (M): HA 4.366 4.366 4.671 -0.305 RESID 59 (M): C 178.798 178.798 175.609 3.189 RESID 59 (M): CA 55.129 55.129 55.455 -0.326 RESID 59 (M): CB 32.196 32.196 33.434 -1.238 RESID 59 (M): H 7.681 7.681 8.066 -0.385 RESID 60 (M): N 118.667 118.667 118.164 0.503 RESID 60 (M): HA 4.629 4.629 4.781 -0.152 RESID 60 (M): C 178.834 178.834 175.123 3.711 RESID 60 (M): CA 49.108 49.108 53.892 -4.784 RESID 60 (M): CB 30.952 30.952 35.037 -4.085 RESID 60 (M): H 8.905 8.905 7.780 1.125 RESID 61 (V): N 114.198 114.198 118.654 -4.456 RESID 61 (V): HA 4.156 4.156 4.586 -0.430 RESID 61 (V): C 176.731 176.731 176.193 0.538 RESID 61 (V): CA 59.365 59.365 60.098 -0.733 RESID 61 (V): CB 29.681 29.681 33.376 -3.695 RESID 61 (V): H 8.062 8.062 8.124 -0.062 RESID 62 (K): N 124.862 124.862 123.413 1.449 RESID 62 (K): HA 4.149 4.149 4.274 -0.125 RESID 62 (K): CA 58.246 58.246 60.234 -1.988 RESID 62 (K): CB 27.150 27.150 30.738 -3.588 RESID 62 (K): H 8.736 8.736 8.845 -0.109 RESID 63 (P): HA 4.398 4.398 4.453 -0.055 RESID 63 (P): C 174.841 174.841 175.460 -0.619 RESID 63 (P): CA 62.928 62.928 63.460 -0.532 RESID 63 (P): CB 28.227 28.227 29.630 -1.403 RESID 64 (F): N 115.340 115.340 120.159 -4.819 RESID 64 (F): HA 3.634 3.634 4.384 -0.750 RESID 64 (F): C 178.782 178.782 175.309 3.473 RESID 64 (F): CA 57.693 57.693 59.422 -1.729 RESID 64 (F): CB 37.274 37.274 40.763 -3.489 RESID 64 (F): H 6.870 6.870 8.330 -1.460 RESID 65 (E): N 120.356 120.356 122.183 -1.827 RESID 65 (E): HA 3.952 3.952 3.950 0.002 RESID 65 (E): C 177.209 177.209 177.913 -0.704 RESID 65 (E): CA 57.784 57.784 60.357 -2.573 RESID 65 (E): CB 28.089 28.089 29.730 -1.641 RESID 65 (E): H 8.429 8.429 8.691 -0.262 RESID 66 (D): N 117.560 117.560 119.222 -1.662 RESID 66 (D): HA 4.303 4.303 4.255 0.048 RESID 66 (D): C 176.337 176.337 175.931 0.406 RESID 66 (D): CA 54.027 54.027 56.448 -2.421 RESID 66 (D): CB 37.522 37.522 40.979 -3.457 RESID 66 (D): H 8.925 8.925 7.737 1.188 RESID 67 (A): N 117.959 117.959 118.776 -0.817 RESID 67 (A): HA 4.125 4.125 4.418 -0.293 RESID 67 (A): C 174.155 174.155 176.417 -2.262 RESID 67 (A): CA 51.107 51.107 50.944 0.163 RESID 67 (A): CB 17.222 17.222 18.661 -1.439 RESID 67 (A): H 6.805 6.805 7.196 -0.391 RESID 68 (A): N 120.884 120.884 120.588 0.296 RESID 68 (A): HA 3.673 3.673 4.082 -0.409 RESID 68 (A): C 175.535 175.535 176.789 -1.254 RESID 68 (A): CA 52.324 52.324 52.608 -0.284 RESID 68 (A): CB 15.955 15.955 20.617 -4.662 RESID 68 (A): H 8.836 8.836 7.033 1.803 RESID 69 (F): N 110.173 110.173 113.462 -3.289 RESID 69 (F): HA 4.002 4.002 4.842 -0.840 RESID 69 (F): C 178.751 178.751 175.555 3.196 RESID 69 (F): CA 58.480 58.480 55.575 2.905 RESID 69 (F): CB 34.828 34.828 39.013 -4.185 RESID 69 (F): H 8.087 8.087 6.803 1.284 RESID 70 (K): N 116.963 116.963 121.311 -4.348 RESID 70 (K): HA 4.378 4.378 4.308 0.070 RESID 70 (K): C 177.534 177.534 176.013 1.521 RESID 70 (K): CA 53.602 53.602 57.758 -4.156 RESID 70 (K): CB 31.105 31.105 31.715 -0.610 RESID 70 (K): H 6.997 6.997 8.075 -1.078 RESID 71 (L): N 118.952 118.952 119.475 -0.523 RESID 71 (L): HA 4.194 4.194 4.366 -0.172 RESID 71 (L): C 176.388 176.388 175.876 0.512 RESID 71 (L): CA 51.970 51.970 53.582 -1.612 RESID 71 (L): CB 39.942 39.942 43.342 -3.400 RESID 71 (L): H 6.933 6.933 7.452 -0.519 RESID 72 (Q): N 121.738 121.738 115.788 5.950 RESID 72 (Q): HA 4.320 4.320 4.517 -0.197 RESID 72 (Q): C 177.973 177.973 174.671 3.302 RESID 72 (Q): CA 51.222 51.222 53.505 -2.283 RESID 72 (Q): CB 26.606 26.606 31.217 -4.611 RESID 72 (Q): H 9.040 9.040 8.025 1.015 RESID 73 (V): N 122.076 122.076 121.133 0.943 RESID 73 (V): HA 2.831 2.831 3.693 -0.862 RESID 73 (V): C 177.702 177.702 177.142 0.560 RESID 73 (V): CA 64.398 64.398 64.346 0.052 RESID 73 (V): CB 27.458 27.458 31.225 -3.767 RESID 73 (V): H 8.759 8.759 8.425 0.334 RESID 74 (G): N 117.298 117.298 114.549 2.749 RESID 74 (G): C 181.597 181.597 173.294 8.303 RESID 74 (G): CA 41.859 41.859 44.805 -2.946 RESID 74 (G): H 8.626 8.626 8.601 0.025 RESID 75 (E): N 122.135 122.135 118.611 3.524 RESID 75 (E): HA 4.136 4.136 4.655 -0.519 RESID 75 (E): C 180.891 180.891 174.774 6.117 RESID 75 (E): CA 53.363 53.363 54.712 -1.349 RESID 75 (E): CB 29.409 29.409 34.058 -4.649 RESID 75 (E): H 7.877 7.877 7.773 0.104 RESID 76 (V): N 121.950 121.950 122.447 -0.497 RESID 76 (V): HA 4.940 4.940 4.568 0.372 RESID 76 (V): C 177.920 177.920 176.089 1.831 RESID 76 (V): CA 56.931 56.931 61.360 -4.429 RESID 76 (V): CB 31.041 31.041 33.961 -2.920 RESID 76 (V): H 7.877 7.877 8.428 -0.551 RESID 77 (S): N 125.434 125.434 122.885 2.549 RESID 77 (S): HA 4.275 4.275 4.549 -0.274 RESID 77 (S): C 181.544 181.544 174.294 7.250 RESID 77 (S): CA 56.028 56.028 57.675 -1.647 RESID 77 (S): CB 62.729 62.729 65.457 -2.728 RESID 77 (S): H 9.611 9.611 9.113 0.498 RESID 78 (E): N 114.680 114.680 116.599 -1.919 RESID 78 (E): HA 4.611 4.611 4.844 -0.233 RESID 78 (E): CA 52.746 52.746 52.380 0.366 RESID 78 (E): CB 25.504 25.504 29.907 -4.403 RESID 78 (E): H 7.589 7.589 8.563 -0.974 RESID 79 (P): HA 4.730 4.730 4.507 0.223 RESID 79 (P): C 177.642 177.642 175.727 1.915 RESID 79 (P): CA 60.478 60.478 62.791 -2.313 RESID 79 (P): CB 28.300 28.300 30.714 -2.414 RESID 80 (I): N 127.418 127.418 125.021 2.397 RESID 80 (I): HA 4.500 4.500 4.112 0.388 RESID 80 (I): C 179.315 179.315 175.949 3.366 RESID 80 (I): CA 54.708 54.708 59.480 -4.771 RESID 80 (I): CB 37.118 37.118 37.022 0.096 RESID 80 (I): H 9.614 9.614 8.115 1.499 RESID 81 (K): N 129.156 129.156 130.261 -1.105 RESID 81 (K): HA 4.276 4.276 4.226 0.050 RESID 81 (K): C 179.186 179.186 175.623 3.563 RESID 81 (K): CA 52.880 52.880 56.722 -3.842 RESID 81 (K): CB 30.805 30.805 32.289 -1.484 RESID 81 (K): H 8.637 8.637 8.801 -0.164 RESID 82 (S): N 125.346 125.346 122.560 2.786 RESID 82 (S): HA 4.836 4.836 4.772 0.064 RESID 82 (S): C 179.369 179.369 173.722 5.647 RESID 82 (S): CA 53.893 53.893 56.261 -2.368 RESID 82 (S): CB 64.579 64.579 66.134 -1.555 RESID 82 (S): H 9.532 9.532 8.197 1.335 RESID 83 (E): N 118.760 118.760 119.907 -1.147 RESID 83 (E): HA 4.048 4.048 3.975 0.073 RESID 83 (E): C 177.803 177.803 176.420 1.383 RESID 83 (E): CA 55.358 55.358 58.704 -3.346 RESID 83 (E): CB 26.345 26.345 29.113 -2.768 RESID 83 (E): H 9.535 9.535 8.644 0.891 RESID 84 (F): N 118.360 118.360 117.574 0.786 RESID 84 (F): HA 4.528 4.528 4.548 -0.020 RESID 84 (F): C 179.367 179.367 175.854 3.513 RESID 84 (F): CA 55.118 55.118 57.590 -2.472 RESID 84 (F): CB 37.036 37.036 39.641 -2.605 RESID 84 (F): H 8.803 8.803 7.974 0.829 RESID 85 (G): N 107.365 107.365 105.556 1.809 RESID 85 (G): C 184.805 184.805 173.114 11.691 RESID 85 (G): CA 41.678 41.678 44.279 -2.602 RESID 85 (G): H 7.323 7.323 7.433 -0.110 RESID 86 (Y): N 119.303 119.303 122.915 -3.612 RESID 86 (Y): HA 4.995 4.995 4.708 0.287 RESID 86 (Y): C 180.178 180.178 175.732 4.446 RESID 86 (Y): CA 54.376 54.376 58.349 -3.973 RESID 86 (Y): CB 38.443 38.443 38.434 0.009 RESID 86 (Y): H 8.990 8.990 7.933 1.057 RESID 87 (H): N 120.588 120.588 123.863 -3.275 RESID 87 (H): HA 5.531 5.531 5.174 0.357 RESID 87 (H): CA 51.473 51.473 55.857 -4.384 RESID 87 (H): CB 28.179 28.179 31.471 -3.292 RESID 87 (H): H 9.791 9.791 8.640 1.151 RESID 88 (I): N 122.986 122.986 127.522 -4.536 RESID 88 (I): HA 4.045 4.045 4.473 -0.427 RESID 88 (I): C 179.375 179.375 175.709 3.666 RESID 88 (I): CA 59.223 59.223 59.061 0.162 RESID 88 (I): CB 37.353 37.353 36.371 0.982 RESID 88 (I): H 9.161 9.161 8.254 0.907 RESID 89 (I): N 128.220 128.220 128.772 -0.552 RESID 89 (I): HA 4.781 4.781 4.542 0.239 RESID 89 (I): C 181.174 181.174 174.963 6.211 RESID 89 (I): CA 57.728 57.728 61.081 -3.353 RESID 89 (I): CB 38.596 38.596 38.706 -0.110 RESID 89 (I): H 8.568 8.568 8.125 0.443 RESID 90 (K): N 125.284 125.284 126.352 -1.068 RESID 90 (K): HA 5.164 5.164 5.141 0.023 RESID 90 (K): C 179.565 179.565 175.461 4.104 RESID 90 (K): CA 51.371 51.371 54.451 -3.080 RESID 90 (K): CB 32.655 32.655 36.021 -3.366 RESID 90 (K): H 8.580 8.580 7.843 0.737 RESID 91 (R): N 126.331 126.331 126.784 -0.453 RESID 91 (R): HA 5.017 5.017 4.403 0.614 RESID 91 (R): C 179.376 179.376 175.338 4.038 RESID 91 (R): CA 52.913 52.913 57.772 -4.859 RESID 91 (R): CB 27.562 27.562 31.029 -3.467 RESID 91 (R): H 7.641 7.641 8.194 -0.553 RESID 92 (F): N 127.260 127.260 124.026 3.234 RESID 92 (F): HA 4.506 4.506 4.562 -0.056 RESID 92 (F): C 179.492 179.492 176.002 3.490 RESID 92 (F): CA 56.238 56.238 58.221 -1.983 RESID 92 (F): CB 39.606 39.606 41.175 -1.569 RESID 92 (F): H 9.044 9.044 7.990 1.054 N HA C CA CB H RESID 3 (S): 2.662 -0.108 ----- -2.582 -1.844 0.258 RESID 4 (N): -0.530 0.187 6.364 -4.484 -3.090 0.147 RESID 5 (K): 4.566 -0.024 4.598 -2.322 -3.539 0.290 RESID 6 (I): 1.940 0.894 9.398 -2.104 -2.574 0.306 RESID 7 (K): -1.205 0.070 0.393 -6.325 -2.063 -0.099 RESID 8 (C): -0.657 0.475 9.241 -3.783 -0.135 -1.169 RESID 9 (S): 0.730 0.362 8.297 -2.908 -1.557 0.528 RESID 10 (H): 6.777 1.056 ----- -4.756 2.181 1.058 RESID 11 (I): 0.242 -0.985 7.974 -1.510 -2.875 0.056 RESID 12 (L): 0.176 -0.422 3.451 -3.577 -0.606 -0.389 RESID 13 (V): -2.710 0.156 2.980 -3.851 -2.617 0.984 RESID 14 (S): 1.136 -0.013 5.290 -0.506 -1.883 0.313 RESID 15 (K): -1.867 0.019 1.812 -3.682 -1.531 0.078 RESID 16 (Q): 5.351 -1.115 -1.152 -2.617 -3.531 -0.312 RESID 17 (S): -0.820 -0.362 1.765 -2.816 -4.508 0.109 RESID 18 (E): 2.159 -0.244 -1.356 -2.553 -3.327 -0.975 RESID 19 (A): 1.032 -0.306 -4.024 -3.071 -4.366 -0.191 RESID 20 (L): -1.571 -0.178 -3.455 -1.525 -3.087 -0.082 RESID 21 (A): -0.190 -0.285 -5.306 -2.405 -3.041 -0.655 RESID 22 (I): 2.317 -0.493 0.200 -0.131 -2.852 0.081 RESID 23 (M): 4.704 -0.283 -0.723 -2.725 -6.049 0.560 RESID 24 (E): 0.765 -0.290 -2.856 -0.319 -4.244 0.158 RESID 25 (K): -0.122 -0.080 -4.263 -1.782 -2.436 -0.443 RESID 26 (L): 2.517 0.049 -6.462 -2.188 -2.776 0.711 RESID 27 (K): 3.068 -0.005 -1.007 -2.042 -2.634 0.421 RESID 28 (S): 1.604 0.026 5.569 -2.592 -3.444 -0.226 RESID 29 (G): -0.915 ----- 5.832 -2.784 ----- -0.062 RESID 30 (E): 1.763 -0.362 3.396 -0.436 -4.454 -0.117 RESID 31 (K): 2.574 -0.447 0.470 -1.282 -4.089 0.574 RESID 32 (F): 1.396 -0.629 0.238 -1.475 -1.665 -0.063 RESID 33 (G): -2.954 ----- 3.416 -2.671 ----- 0.464 RESID 34 (K): 0.248 -0.134 -0.795 -2.341 -1.869 -1.830 RESID 35 (L): 1.800 -0.572 -1.799 -1.109 -3.617 -0.058 RESID 36 (A): -2.264 -0.290 -2.327 -2.019 -3.823 0.263 RESID 37 (K): 0.895 -0.458 -1.060 -0.756 -2.013 -0.315 RESID 38 (E): -2.418 -0.348 -0.755 -1.093 -3.276 0.302 RESID 39 (L): -5.510 0.388 -0.358 -4.808 -0.661 0.134 RESID 40 (S): -3.076 0.233 1.523 -5.204 -0.459 0.322 RESID 41 (I): -0.578 0.319 2.259 -2.732 -3.967 1.056 RESID 42 (D): -0.539 0.387 2.201 -4.747 -3.445 -0.287 RESID 43 (S): 0.179 0.012 2.829 -2.047 -3.162 -0.262 RESID 44 (G): 2.027 ----- 6.256 -0.868 ----- 0.208 RESID 45 (S): -6.071 -0.041 1.120 -1.994 -1.042 -0.582 RESID 46 (A): 6.619 -0.720 -3.765 -0.633 -2.678 0.667 RESID 47 (K): -5.218 -0.086 -0.006 -2.963 -3.987 -0.540 RESID 48 (K): 2.262 0.053 2.076 -3.339 -3.364 -0.402 RESID 49 (N): -1.728 -0.051 4.653 -2.214 -4.055 -0.125 RESID 50 (G): 1.555 ----- 7.073 -3.201 ----- -0.259 RESID 51 (N): -1.555 0.205 4.506 -0.487 -2.532 -1.034 RESID 52 (L): 4.882 -0.193 -0.365 -2.922 -1.093 0.786 RESID 53 (G): 1.282 ----- 8.731 -3.821 ----- 0.672 RESID 54 (Y): -6.743 0.177 -0.429 -2.787 -2.135 -0.200 RESID 55 (F): -4.648 0.152 8.492 -3.271 -3.165 0.416 RESID 56 (T): 0.645 1.271 4.820 -3.923 -1.913 0.085 RESID 57 (K): 0.164 -0.381 -0.203 -1.655 -2.418 0.035 RESID 58 (G): 1.779 ----- 5.277 -2.785 ----- 1.697 RESID 59 (M): 0.471 -0.305 3.189 -0.326 -1.238 -0.385 RESID 60 (M): 0.503 -0.152 3.711 -4.784 -4.085 1.125 RESID 61 (V): -4.456 -0.430 0.538 -0.733 -3.695 -0.062 RESID 62 (K): 1.449 -0.125 ----- -1.988 -3.588 -0.109 RESID 63 (P): ----- -0.055 -0.619 -0.532 -1.403 ----- RESID 64 (F): -4.819 -0.750 3.473 -1.729 -3.489 -1.460 RESID 65 (E): -1.827 0.002 -0.704 -2.573 -1.641 -0.262 RESID 66 (D): -1.662 0.048 0.406 -2.421 -3.457 1.188 RESID 67 (A): -0.817 -0.293 -2.262 0.163 -1.439 -0.391 RESID 68 (A): 0.296 -0.409 -1.254 -0.284 -4.662 1.803 RESID 69 (F): -3.289 -0.840 3.196 2.905 -4.185 1.284 RESID 70 (K): -4.348 0.070 1.521 -4.156 -0.610 -1.078 RESID 71 (L): -0.523 -0.172 0.512 -1.612 -3.400 -0.519 RESID 72 (Q): 5.950 -0.197 3.302 -2.283 -4.611 1.015 RESID 73 (V): 0.943 -0.862 0.560 0.052 -3.767 0.334 RESID 74 (G): 2.749 ----- 8.303 -2.946 ----- 0.025 RESID 75 (E): 3.524 -0.519 6.117 -1.349 -4.649 0.104 RESID 76 (V): -0.497 0.372 1.831 -4.429 -2.920 -0.551 RESID 77 (S): 2.549 -0.274 7.250 -1.647 -2.728 0.498 RESID 78 (E): -1.919 -0.233 ----- 0.366 -4.403 -0.974 RESID 79 (P): ----- 0.223 1.915 -2.313 -2.414 ----- RESID 80 (I): 2.397 0.388 3.366 -4.771 0.096 1.499 RESID 81 (K): -1.105 0.050 3.563 -3.842 -1.484 -0.164 RESID 82 (S): 2.786 0.064 5.647 -2.368 -1.555 1.335 RESID 83 (E): -1.147 0.073 1.383 -3.346 -2.768 0.891 RESID 84 (F): 0.786 -0.020 3.513 -2.472 -2.605 0.829 RESID 85 (G): 1.809 ----- 11.691 -2.602 ----- -0.110 RESID 86 (Y): -3.612 0.287 4.446 -3.973 0.009 1.057 RESID 87 (H): -3.275 0.357 ----- -4.384 -3.292 1.151 RESID 88 (I): -4.536 -0.427 3.666 0.162 0.982 0.907 RESID 89 (I): -0.552 0.239 6.211 -3.353 -0.110 0.443 RESID 90 (K): -1.068 0.023 4.104 -3.080 -3.366 0.737 RESID 91 (R): -0.453 0.614 4.038 -4.859 -3.467 -0.553 RESID 92 (F): 3.234 -0.056 3.490 -1.983 -1.569 1.054 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 88 Average Difference: -0.085 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 99 Average Difference: 0.032 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 4.312 ppm Count: 85 Average Difference: -2.307 +/- 3.665 ppm DATA CS_STAT_INFO CA RMS: 2.821 ppm Count: 91 Average Difference: 2.384 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 2.984 ppm Count: 83 Average Difference: 2.623 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 88 Average Difference: -0.156 +/- 0.697 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.576 -0.107 RESID 2 (P): CA 60.249 60.249 62.560 -2.311 RESID 2 (P): CB 29.536 29.536 33.182 -3.646 RESID 3 (S): N 116.356 116.356 116.774 -0.418 RESID 3 (S): HA 4.457 4.457 4.594 -0.137 RESID 3 (S): CA 55.255 55.255 57.910 -2.655 RESID 3 (S): CB 61.066 61.066 64.456 -3.389 RESID 3 (S): H 8.502 8.502 8.325 0.177 RESID 4 (N): N 120.863 120.863 123.295 -2.432 RESID 4 (N): HA 4.696 4.696 4.785 -0.089 RESID 4 (N): C 180.499 180.499 173.847 6.652 RESID 4 (N): CA 50.736 50.736 53.747 -3.011 RESID 4 (N): CB 35.801 35.801 40.371 -4.570 RESID 4 (N): H 8.463 8.463 8.821 -0.358 RESID 5 (K): N 119.444 119.444 116.281 3.163 RESID 5 (K): HA 5.096 5.096 5.114 -0.018 RESID 5 (K): C 179.306 179.306 174.462 4.844 RESID 5 (K): CA 51.949 51.949 54.405 -2.456 RESID 5 (K): CB 32.641 32.641 35.642 -3.001 RESID 5 (K): H 7.965 7.965 7.408 0.557 RESID 6 (I): N 115.941 115.941 113.755 2.186 RESID 6 (I): HA 4.561 4.561 3.839 0.722 RESID 6 (I): C 183.130 183.130 174.062 9.068 RESID 6 (I): CA 56.718 56.718 58.988 -2.270 RESID 6 (I): CB 39.704 39.704 42.120 -2.416 RESID 6 (I): H 8.133 8.133 7.815 0.318 RESID 7 (K): N 122.265 122.265 123.207 -0.942 RESID 7 (K): HA 4.755 4.755 4.804 -0.049 RESID 7 (K): C 177.364 177.364 176.901 0.463 RESID 7 (K): CA 51.228 51.228 57.358 -6.130 RESID 7 (K): CB 31.186 31.186 33.385 -2.199 RESID 7 (K): H 8.155 8.155 8.378 -0.223 RESID 8 (C): N 118.452 118.452 119.814 -1.362 RESID 8 (C): HA 5.755 5.755 5.215 0.540 RESID 8 (C): C 181.803 181.803 172.493 9.310 RESID 8 (C): CA 53.600 53.600 57.683 -4.083 RESID 8 (C): CB 30.585 30.585 30.688 -0.103 RESID 8 (C): H 7.243 7.243 8.516 -1.273 RESID 9 (S): N 115.559 115.559 114.981 0.578 RESID 9 (S): HA 5.777 5.777 5.376 0.401 RESID 9 (S): C 181.609 181.609 173.407 8.202 RESID 9 (S): CA 53.256 53.256 56.560 -3.304 RESID 9 (S): CB 64.431 64.431 65.853 -1.422 RESID 9 (S): H 9.148 9.148 8.413 0.735 RESID 10 (H): N 119.227 119.227 113.556 5.671 RESID 10 (H): HA 6.491 6.491 5.288 1.203 RESID 10 (H): CA 51.244 51.244 55.971 -4.727 RESID 10 (H): CB 34.648 34.648 32.312 2.336 RESID 10 (H): H 9.626 9.626 8.881 0.745 RESID 11 (I): N 121.859 121.859 121.402 0.457 RESID 11 (I): HA 3.408 3.408 4.264 -0.856 RESID 11 (I): C 182.235 182.235 174.023 8.212 RESID 11 (I): CA 58.608 58.608 60.494 -1.886 RESID 11 (I): CB 38.557 38.557 40.897 -2.340 RESID 11 (I): H 8.978 8.978 8.982 -0.004 RESID 12 (L): N 128.789 128.789 129.015 -0.226 RESID 12 (L): HA 5.048 5.048 5.409 -0.361 RESID 12 (L): C 180.111 180.111 176.764 3.347 RESID 12 (L): CA 49.529 49.529 53.415 -3.886 RESID 12 (L): CB 42.274 42.274 42.453 -0.179 RESID 12 (L): H 7.659 7.659 8.767 -1.108 RESID 13 (V): N 117.652 117.652 119.008 -1.356 RESID 13 (V): HA 4.923 4.923 4.695 0.228 RESID 13 (V): C 178.956 178.956 175.749 3.207 RESID 13 (V): CA 56.356 56.356 59.904 -3.548 RESID 13 (V): CB 32.245 32.245 34.896 -2.651 RESID 13 (V): H 8.916 8.916 7.794 1.122 RESID 14 (S): N 115.236 115.236 114.843 0.393 RESID 14 (S): HA 4.591 4.591 4.752 -0.161 RESID 14 (S): C 179.440 179.440 174.103 5.337 RESID 14 (S): CA 58.302 58.302 58.975 -0.673 RESID 14 (S): CB 61.585 61.585 64.850 -3.265 RESID 14 (S): H 8.799 8.799 8.869 -0.070 RESID 15 (K): N 117.100 117.100 119.900 -2.800 RESID 15 (K): HA 4.813 4.813 4.853 -0.040 RESID 15 (K): C 178.183 178.183 176.160 2.023 RESID 15 (K): CA 51.798 51.798 55.411 -3.613 RESID 15 (K): CB 32.956 32.956 34.714 -1.758 RESID 15 (K): H 7.749 7.749 7.867 -0.118 RESID 16 (Q): N 126.339 126.339 121.681 4.658 RESID 16 (Q): HA 2.545 2.545 3.687 -1.142 RESID 16 (Q): C 176.604 176.604 177.810 -1.206 RESID 16 (Q): CA 56.439 56.439 58.879 -2.440 RESID 16 (Q): CB 24.764 24.764 28.389 -3.625 RESID 16 (Q): H 8.810 8.810 9.096 -0.286 RESID 17 (S): N 112.691 112.691 112.818 -0.127 RESID 17 (S): HA 3.841 3.841 4.159 -0.318 RESID 17 (S): C 176.880 176.880 175.090 1.790 RESID 17 (S): CA 58.169 58.169 60.870 -2.700 RESID 17 (S): CB 58.144 58.144 62.911 -4.767 RESID 17 (S): H 8.637 8.637 8.443 0.194 RESID 18 (E): N 122.640 122.640 119.238 3.402 RESID 18 (E): HA 4.044 4.044 4.240 -0.196 RESID 18 (E): C 176.035 176.035 177.481 -1.446 RESID 18 (E): CA 55.051 55.051 57.936 -2.885 RESID 18 (E): CB 26.903 26.903 30.378 -3.475 RESID 18 (E): H 6.560 6.560 7.476 -0.916 RESID 19 (A): N 122.963 122.963 121.746 1.217 RESID 19 (A): HA 3.805 3.805 4.143 -0.338 RESID 19 (A): C 175.728 175.728 179.613 -3.885 RESID 19 (A): CA 51.950 51.950 54.758 -2.808 RESID 19 (A): CB 14.490 14.490 19.067 -4.577 RESID 19 (A): H 7.435 7.435 7.580 -0.145 RESID 20 (L): N 117.683 117.683 119.781 -2.098 RESID 20 (L): HA 3.901 3.901 4.071 -0.170 RESID 20 (L): C 174.983 174.983 178.369 -3.386 RESID 20 (L): CA 55.009 55.009 56.817 -1.808 RESID 20 (L): CB 38.841 38.841 41.977 -3.136 RESID 20 (L): H 8.204 8.204 8.229 -0.025 RESID 21 (A): N 122.191 122.191 122.251 -0.060 RESID 21 (A): HA 4.144 4.144 4.278 -0.134 RESID 21 (A): C 173.510 173.510 178.908 -5.398 RESID 21 (A): CA 52.086 52.086 54.453 -2.367 RESID 21 (A): CB 14.862 14.862 17.771 -2.909 RESID 21 (A): H 7.432 7.432 8.161 -0.729 RESID 22 (I): N 120.079 120.079 118.267 1.812 RESID 22 (I): HA 3.403 3.403 3.894 -0.491 RESID 22 (I): C 177.128 177.128 177.077 0.051 RESID 22 (I): CA 62.278 62.278 62.785 -0.507 RESID 22 (I): CB 34.307 34.307 37.149 -2.842 RESID 22 (I): H 7.649 7.649 7.618 0.031 RESID 23 (M): N 118.682 118.682 113.137 5.545 RESID 23 (M): HA 4.260 4.260 4.612 -0.352 RESID 23 (M): C 175.086 175.086 175.953 -0.867 RESID 23 (M): CA 54.737 54.737 56.906 -2.169 RESID 23 (M): CB 27.240 27.240 33.084 -5.844 RESID 23 (M): H 8.008 8.008 7.464 0.544 RESID 24 (E): N 118.261 118.261 117.789 0.472 RESID 24 (E): HA 4.005 4.005 4.370 -0.365 RESID 24 (E): C 175.157 175.157 177.498 -2.341 RESID 24 (E): CA 56.463 56.463 56.696 -0.233 RESID 24 (E): CB 26.251 26.251 30.683 -4.432 RESID 24 (E): H 7.527 7.527 7.464 0.063 RESID 25 (K): N 121.138 121.138 120.907 0.231 RESID 25 (K): HA 4.009 4.009 4.128 -0.119 RESID 25 (K): C 174.603 174.603 178.810 -4.207 RESID 25 (K): CA 56.861 56.861 59.352 -2.491 RESID 25 (K): CB 29.809 29.809 32.687 -2.877 RESID 25 (K): H 7.645 7.645 7.944 -0.299 RESID 26 (L): N 121.410 121.410 119.366 2.044 RESID 26 (L): HA 4.181 4.181 4.120 0.061 RESID 26 (L): C 172.921 172.921 179.357 -6.436 RESID 26 (L): CA 54.907 54.907 57.274 -2.367 RESID 26 (L): CB 38.505 38.505 41.372 -2.867 RESID 26 (L): H 8.617 8.617 7.960 0.657 RESID 27 (K): N 121.975 121.975 119.704 2.271 RESID 27 (K): HA 4.023 4.023 4.038 -0.015 RESID 27 (K): C 176.493 176.493 177.315 -0.822 RESID 27 (K): CA 56.612 56.612 58.641 -2.029 RESID 27 (K): CB 29.258 29.258 31.852 -2.594 RESID 27 (K): H 8.239 8.239 7.823 0.416 RESID 28 (S): N 113.123 113.123 111.464 1.659 RESID 28 (S): HA 4.472 4.472 4.412 0.060 RESID 28 (S): C 180.378 180.378 174.383 5.995 RESID 28 (S): CA 56.232 56.232 59.173 -2.941 RESID 28 (S): CB 60.798 60.798 64.483 -3.685 RESID 28 (S): H 7.620 7.620 7.897 -0.277 RESID 29 (G): N 107.497 107.497 108.514 -1.017 RESID 29 (G): C 179.552 179.552 173.496 6.056 RESID 29 (G): CA 42.048 42.048 44.624 -2.576 RESID 29 (G): H 7.667 7.667 7.751 -0.084 RESID 30 (E): N 121.320 121.320 119.042 2.278 RESID 30 (E): HA 4.223 4.223 4.483 -0.260 RESID 30 (E): C 178.900 178.900 175.676 3.224 RESID 30 (E): CA 54.202 54.202 55.093 -0.890 RESID 30 (E): CB 27.081 27.081 30.882 -3.801 RESID 30 (E): H 7.690 7.690 7.712 -0.022 RESID 31 (K): N 122.239 122.239 119.978 2.261 RESID 31 (K): HA 4.231 4.231 4.678 -0.447 RESID 31 (K): C 177.152 177.152 176.575 0.577 RESID 31 (K): CA 53.334 53.334 54.630 -1.296 RESID 31 (K): CB 30.136 30.136 33.987 -3.851 RESID 31 (K): H 8.793 8.793 8.251 0.542 RESID 32 (F): N 126.167 126.167 125.398 0.769 RESID 32 (F): HA 3.635 3.635 4.245 -0.610 RESID 32 (F): C 177.437 177.437 177.158 0.279 RESID 32 (F): CA 60.082 60.082 62.043 -1.961 RESID 32 (F): CB 37.526 37.526 39.629 -2.103 RESID 32 (F): H 9.002 9.002 9.077 -0.075 RESID 33 (G): N 103.648 103.648 106.492 -2.844 RESID 33 (G): C 179.280 179.280 175.936 3.344 RESID 33 (G): CA 44.159 44.159 47.030 -2.871 RESID 33 (G): H 9.168 9.168 8.778 0.390 RESID 34 (K): N 120.972 120.972 120.658 0.314 RESID 34 (K): HA 3.970 3.970 4.109 -0.139 RESID 34 (K): C 176.326 176.326 177.169 -0.843 RESID 34 (K): CA 56.242 56.242 58.580 -2.338 RESID 34 (K): CB 30.335 30.335 32.258 -1.923 RESID 34 (K): H 6.642 6.642 8.416 -1.774 RESID 35 (L): N 118.154 118.154 116.366 1.788 RESID 35 (L): HA 3.903 3.903 4.472 -0.569 RESID 35 (L): C 175.872 175.872 177.592 -1.720 RESID 35 (L): CA 54.492 54.492 55.584 -1.092 RESID 35 (L): CB 38.770 38.770 42.441 -3.671 RESID 35 (L): H 7.425 7.425 7.634 -0.209 RESID 36 (A): N 120.438 120.438 123.085 -2.647 RESID 36 (A): HA 3.690 3.690 4.167 -0.477 RESID 36 (A): C 176.117 176.117 178.767 -2.650 RESID 36 (A): CA 52.574 52.574 54.441 -1.867 RESID 36 (A): CB 14.731 14.731 18.886 -4.155 RESID 36 (A): H 8.229 8.229 7.907 0.322 RESID 37 (K): N 116.463 116.463 115.430 1.033 RESID 37 (K): HA 4.047 4.047 4.434 -0.387 RESID 37 (K): C 175.232 175.232 176.553 -1.321 RESID 37 (K): CA 56.418 56.418 57.563 -1.145 RESID 37 (K): CB 29.957 29.957 32.497 -2.540 RESID 37 (K): H 7.568 7.568 7.834 -0.266 RESID 38 (E): N 115.319 115.319 117.589 -2.270 RESID 38 (E): HA 4.034 4.034 4.397 -0.363 RESID 38 (E): C 176.423 176.423 177.583 -1.160 RESID 38 (E): CA 55.769 55.769 56.766 -0.997 RESID 38 (E): CB 28.289 28.289 31.093 -2.804 RESID 38 (E): H 7.766 7.766 7.370 0.396 RESID 39 (L): N 114.689 114.689 120.186 -5.497 RESID 39 (L): HA 4.495 4.495 4.072 0.423 RESID 39 (L): C 177.452 177.452 177.564 -0.112 RESID 39 (L): CA 52.045 52.045 56.990 -4.945 RESID 39 (L): CB 41.820 41.820 42.391 -0.570 RESID 39 (L): H 8.214 8.214 8.096 0.118 RESID 40 (S): N 110.112 110.112 113.198 -3.086 RESID 40 (S): HA 4.617 4.617 4.416 0.201 RESID 40 (S): C 177.179 177.179 175.452 1.727 RESID 40 (S): CA 54.102 54.102 59.168 -5.066 RESID 40 (S): CB 62.559 62.559 62.999 -0.440 RESID 40 (S): H 7.848 7.848 7.660 0.188 RESID 41 (I): N 119.941 119.941 119.038 0.903 RESID 41 (I): HA 4.370 4.370 3.986 0.384 RESID 41 (I): C 178.010 178.010 176.072 1.938 RESID 41 (I): CA 58.878 58.878 62.046 -3.168 RESID 41 (I): CB 34.345 34.345 38.491 -4.146 RESID 41 (I): H 9.126 9.126 8.410 0.716 RESID 42 (D): N 120.547 120.547 120.838 -0.291 RESID 42 (D): HA 4.833 4.833 4.498 0.335 RESID 42 (D): C 179.215 179.215 177.488 1.727 RESID 42 (D): CA 49.318 49.318 54.028 -4.710 RESID 42 (D): CB 37.216 37.216 40.972 -3.756 RESID 42 (D): H 7.476 7.476 7.880 -0.404 RESID 43 (S): N 122.805 122.805 123.666 -0.861 RESID 43 (S): HA 4.115 4.115 4.156 -0.041 RESID 43 (S): C 178.349 178.349 175.400 2.949 RESID 43 (S): CA 58.425 58.425 60.255 -1.830 RESID 43 (S): CB 59.904 59.904 63.124 -3.220 RESID 43 (S): H 8.215 8.215 8.503 -0.288 RESID 44 (G): N 107.974 107.974 107.990 -0.016 RESID 44 (G): C 179.677 179.677 174.081 5.596 RESID 44 (G): CA 43.811 43.811 44.364 -0.552 RESID 44 (G): H 8.384 8.384 7.872 0.512 RESID 45 (S): N 110.539 110.539 115.347 -4.808 RESID 45 (S): HA 4.493 4.493 4.514 -0.021 RESID 45 (S): C 176.530 176.530 175.237 1.293 RESID 45 (S): CA 56.718 56.718 59.157 -2.439 RESID 45 (S): CB 62.291 62.291 63.529 -1.238 RESID 45 (S): H 7.177 7.177 7.436 -0.259 RESID 46 (A): N 132.579 132.579 126.479 6.100 RESID 46 (A): HA 3.738 3.738 4.426 -0.688 RESID 46 (A): C 175.404 175.404 179.235 -3.831 RESID 46 (A): CA 54.187 54.187 54.869 -0.682 RESID 46 (A): CB 15.937 15.937 18.554 -2.617 RESID 46 (A): H 8.726 8.726 7.917 0.809 RESID 47 (K): N 111.990 111.990 116.476 -4.486 RESID 47 (K): HA 4.107 4.107 4.235 -0.128 RESID 47 (K): C 177.450 177.450 177.106 0.344 RESID 47 (K): CA 55.109 55.109 57.720 -2.611 RESID 47 (K): CB 28.849 28.849 32.866 -4.017 RESID 47 (K): H 7.668 7.668 8.200 -0.532 RESID 48 (K): N 118.900 118.900 116.635 2.265 RESID 48 (K): HA 4.603 4.603 4.564 0.039 RESID 48 (K): C 177.786 177.786 175.661 2.125 RESID 48 (K): CA 51.514 51.514 54.811 -3.297 RESID 48 (K): CB 28.458 28.458 31.770 -3.312 RESID 48 (K): H 7.382 7.382 7.776 -0.394 RESID 49 (N): N 115.995 115.995 117.797 -1.802 RESID 49 (N): HA 4.258 4.258 4.308 -0.050 RESID 49 (N): C 180.354 180.354 175.736 4.618 RESID 49 (N): CA 52.414 52.414 54.702 -2.288 RESID 49 (N): CB 33.322 33.322 37.455 -4.133 RESID 49 (N): H 8.021 8.021 8.195 -0.174 RESID 50 (G): N 104.621 104.621 103.181 1.440 RESID 50 (G): C 180.665 180.665 173.458 7.207 RESID 50 (G): CA 42.533 42.533 45.798 -3.265 RESID 50 (G): H 8.512 8.512 8.791 -0.279 RESID 51 (N): N 118.054 118.054 119.202 -1.148 RESID 51 (N): HA 4.799 4.799 4.595 0.204 RESID 51 (N): C 179.848 179.848 175.304 4.544 RESID 51 (N): CA 52.093 52.093 52.316 -0.223 RESID 51 (N): CB 35.797 35.797 38.224 -2.427 RESID 51 (N): H 7.146 7.146 8.163 -1.017 RESID 52 (L): N 126.673 126.673 119.043 7.630 RESID 52 (L): HA 4.320 4.320 4.227 0.093 RESID 52 (L): C 176.682 176.682 177.598 -0.916 RESID 52 (L): CA 51.441 51.441 55.492 -4.051 RESID 52 (L): CB 40.462 40.462 41.837 -1.375 RESID 52 (L): H 8.607 8.607 7.826 0.781 RESID 53 (G): N 108.525 108.525 106.806 1.719 RESID 53 (G): C 182.708 182.708 173.767 8.941 RESID 53 (G): CA 41.602 41.602 45.277 -3.675 RESID 53 (G): H 8.121 8.121 7.481 0.640 RESID 54 (Y): N 114.992 114.992 122.904 -7.912 RESID 54 (Y): HA 5.182 5.182 5.223 -0.041 RESID 54 (Y): C 176.195 176.195 176.849 -0.654 RESID 54 (Y): CA 55.026 55.026 57.047 -2.021 RESID 54 (Y): CB 37.395 37.395 39.402 -2.007 RESID 54 (Y): H 8.187 8.187 8.320 -0.133 RESID 55 (F): N 118.041 118.041 121.535 -3.494 RESID 55 (F): HA 5.103 5.103 5.087 0.016 RESID 55 (F): C 181.875 181.875 173.274 8.601 RESID 55 (F): CA 52.925 52.925 55.647 -2.722 RESID 55 (F): CB 38.167 38.167 41.514 -3.347 RESID 55 (F): H 9.093 9.093 8.453 0.640 RESID 56 (T): N 109.577 109.577 109.878 -0.301 RESID 56 (T): HA 5.267 5.267 3.950 1.317 RESID 56 (T): C 178.403 178.403 173.424 4.979 RESID 56 (T): CA 56.522 56.522 59.789 -3.267 RESID 56 (T): CB 69.673 69.673 71.672 -1.999 RESID 56 (T): H 7.949 7.949 7.789 0.160 RESID 57 (K): N 121.639 121.639 121.573 0.066 RESID 57 (K): HA 3.995 3.995 4.395 -0.400 RESID 57 (K): C 176.706 176.706 176.916 -0.210 RESID 57 (K): CA 55.695 55.695 56.938 -1.244 RESID 57 (K): CB 29.384 29.384 31.879 -2.495 RESID 57 (K): H 8.703 8.703 8.633 0.070 RESID 58 (G): N 114.416 114.416 113.054 1.362 RESID 58 (G): C 180.079 180.079 174.644 5.435 RESID 58 (G): CA 42.359 42.359 45.191 -2.832 RESID 58 (G): H 10.495 10.495 9.188 1.307 RESID 59 (M): N 118.231 118.231 117.820 0.411 RESID 59 (M): HA 4.366 4.366 4.721 -0.355 RESID 59 (M): C 178.798 178.798 175.750 3.048 RESID 59 (M): CA 55.129 55.129 55.495 -0.366 RESID 59 (M): CB 32.196 32.196 33.652 -1.456 RESID 59 (M): H 7.681 7.681 8.200 -0.519 RESID 60 (M): N 118.667 118.667 118.076 0.591 RESID 60 (M): HA 4.629 4.629 4.829 -0.200 RESID 60 (M): C 178.834 178.834 175.046 3.788 RESID 60 (M): CA 49.108 49.108 54.028 -4.920 RESID 60 (M): CB 30.952 30.952 34.868 -3.916 RESID 60 (M): H 8.905 8.905 7.856 1.049 RESID 61 (V): N 114.198 114.198 115.854 -1.656 RESID 61 (V): HA 4.156 4.156 4.463 -0.307 RESID 61 (V): C 176.731 176.731 176.502 0.229 RESID 61 (V): CA 59.365 59.365 60.169 -0.804 RESID 61 (V): CB 29.681 29.681 33.636 -3.955 RESID 61 (V): H 8.062 8.062 8.053 0.009 RESID 62 (K): N 124.862 124.862 122.435 2.427 RESID 62 (K): HA 4.149 4.149 4.191 -0.042 RESID 62 (K): CA 58.246 58.246 60.137 -1.891 RESID 62 (K): CB 27.150 27.150 30.798 -3.648 RESID 62 (K): H 8.736 8.736 8.889 -0.153 RESID 63 (P): HA 4.398 4.398 4.355 0.043 RESID 63 (P): C 174.841 174.841 175.437 -0.596 RESID 63 (P): CA 62.928 62.928 63.517 -0.588 RESID 63 (P): CB 28.227 28.227 29.785 -1.558 RESID 64 (F): N 115.340 115.340 118.244 -2.904 RESID 64 (F): HA 3.634 3.634 4.502 -0.868 RESID 64 (F): C 178.782 178.782 175.242 3.540 RESID 64 (F): CA 57.693 57.693 58.901 -1.208 RESID 64 (F): CB 37.274 37.274 40.430 -3.156 RESID 64 (F): H 6.870 6.870 8.013 -1.143 RESID 65 (E): N 120.356 120.356 121.968 -1.612 RESID 65 (E): HA 3.952 3.952 4.006 -0.054 RESID 65 (E): C 177.209 177.209 177.978 -0.769 RESID 65 (E): CA 57.784 57.784 60.276 -2.492 RESID 65 (E): CB 28.089 28.089 29.739 -1.650 RESID 65 (E): H 8.429 8.429 8.652 -0.223 RESID 66 (D): N 117.560 117.560 118.794 -1.234 RESID 66 (D): HA 4.303 4.303 4.270 0.033 RESID 66 (D): C 176.337 176.337 175.836 0.501 RESID 66 (D): CA 54.027 54.027 56.243 -2.216 RESID 66 (D): CB 37.522 37.522 40.890 -3.368 RESID 66 (D): H 8.925 8.925 7.767 1.158 RESID 67 (A): N 117.959 117.959 119.398 -1.439 RESID 67 (A): HA 4.125 4.125 4.366 -0.241 RESID 67 (A): C 174.155 174.155 176.087 -1.932 RESID 67 (A): CA 51.107 51.107 51.125 -0.018 RESID 67 (A): CB 17.222 17.222 18.951 -1.729 RESID 67 (A): H 6.805 6.805 7.024 -0.219 RESID 68 (A): N 120.884 120.884 120.805 0.079 RESID 68 (A): HA 3.673 3.673 4.090 -0.417 RESID 68 (A): C 175.535 175.535 176.492 -0.957 RESID 68 (A): CA 52.324 52.324 52.400 -0.076 RESID 68 (A): CB 15.955 15.955 20.639 -4.684 RESID 68 (A): H 8.836 8.836 6.904 1.932 RESID 69 (F): N 110.173 110.173 112.492 -2.319 RESID 69 (F): HA 4.002 4.002 4.833 -0.831 RESID 69 (F): C 178.751 178.751 175.140 3.611 RESID 69 (F): CA 58.480 58.480 55.975 2.505 RESID 69 (F): CB 34.828 34.828 39.672 -4.844 RESID 69 (F): H 8.087 8.087 6.689 1.399 RESID 70 (K): N 116.963 116.963 119.864 -2.901 RESID 70 (K): HA 4.378 4.378 4.460 -0.082 RESID 70 (K): C 177.534 177.534 176.029 1.505 RESID 70 (K): CA 53.602 53.602 56.729 -3.127 RESID 70 (K): CB 31.105 31.105 31.956 -0.851 RESID 70 (K): H 6.997 6.997 8.226 -1.229 RESID 71 (L): N 118.952 118.952 119.702 -0.750 RESID 71 (L): HA 4.194 4.194 4.596 -0.402 RESID 71 (L): C 176.388 176.388 176.122 0.266 RESID 71 (L): CA 51.970 51.970 53.842 -1.872 RESID 71 (L): CB 39.942 39.942 42.795 -2.853 RESID 71 (L): H 6.933 6.933 7.383 -0.450 RESID 72 (Q): N 121.738 121.738 118.054 3.684 RESID 72 (Q): HA 4.320 4.320 4.452 -0.132 RESID 72 (Q): C 177.973 177.973 175.832 2.141 RESID 72 (Q): CA 51.222 51.222 54.629 -3.407 RESID 72 (Q): CB 26.606 26.606 30.198 -3.592 RESID 72 (Q): H 9.040 9.040 8.217 0.823 RESID 73 (V): N 122.076 122.076 120.917 1.159 RESID 73 (V): HA 2.831 2.831 3.878 -1.047 RESID 73 (V): C 177.702 177.702 176.169 1.533 RESID 73 (V): CA 64.398 64.398 63.670 0.728 RESID 73 (V): CB 27.458 27.458 30.209 -2.751 RESID 73 (V): H 8.759 8.759 8.342 0.417 RESID 74 (G): N 117.298 117.298 116.029 1.269 RESID 74 (G): C 181.597 181.597 173.385 8.212 RESID 74 (G): CA 41.859 41.859 44.510 -2.651 RESID 74 (G): H 8.626 8.626 8.351 0.275 RESID 75 (E): N 122.135 122.135 120.028 2.107 RESID 75 (E): HA 4.136 4.136 4.645 -0.509 RESID 75 (E): C 180.891 180.891 175.194 5.697 RESID 75 (E): CA 53.363 53.363 54.119 -0.756 RESID 75 (E): CB 29.409 29.409 32.156 -2.747 RESID 75 (E): H 7.877 7.877 7.575 0.302 RESID 76 (V): N 121.950 121.950 121.874 0.076 RESID 76 (V): HA 4.940 4.940 4.474 0.466 RESID 76 (V): C 177.920 177.920 176.376 1.544 RESID 76 (V): CA 56.931 56.931 60.760 -3.829 RESID 76 (V): CB 31.041 31.041 32.898 -1.857 RESID 76 (V): H 7.877 7.877 8.391 -0.514 RESID 77 (S): N 125.434 125.434 123.263 2.171 RESID 77 (S): HA 4.275 4.275 4.519 -0.244 RESID 77 (S): C 181.544 181.544 174.194 7.350 RESID 77 (S): CA 56.028 56.028 58.043 -2.015 RESID 77 (S): CB 62.729 62.729 65.233 -2.504 RESID 77 (S): H 9.611 9.611 9.046 0.565 RESID 78 (E): N 114.680 114.680 116.900 -2.220 RESID 78 (E): HA 4.611 4.611 4.643 -0.032 RESID 78 (E): CA 52.746 52.746 52.675 0.071 RESID 78 (E): CB 25.504 25.504 30.014 -4.510 RESID 78 (E): H 7.589 7.589 8.572 -0.983 RESID 79 (P): HA 4.730 4.730 4.512 0.218 RESID 79 (P): C 177.642 177.642 175.714 1.928 RESID 79 (P): CA 60.478 60.478 62.799 -2.321 RESID 79 (P): CB 28.300 28.300 30.753 -2.453 RESID 80 (I): N 127.418 127.418 125.149 2.269 RESID 80 (I): HA 4.500 4.500 4.122 0.378 RESID 80 (I): C 179.315 179.315 175.971 3.344 RESID 80 (I): CA 54.708 54.708 59.348 -4.640 RESID 80 (I): CB 37.118 37.118 37.021 0.097 RESID 80 (I): H 9.614 9.614 8.098 1.516 RESID 81 (K): N 129.156 129.156 130.350 -1.194 RESID 81 (K): HA 4.276 4.276 4.208 0.068 RESID 81 (K): C 179.186 179.186 175.603 3.583 RESID 81 (K): CA 52.880 52.880 56.909 -4.029 RESID 81 (K): CB 30.805 30.805 32.658 -1.853 RESID 81 (K): H 8.637 8.637 8.784 -0.147 RESID 82 (S): N 125.346 125.346 123.049 2.297 RESID 82 (S): HA 4.836 4.836 4.740 0.096 RESID 82 (S): C 179.369 179.369 173.646 5.723 RESID 82 (S): CA 53.893 53.893 56.438 -2.545 RESID 82 (S): CB 64.579 64.579 65.471 -0.892 RESID 82 (S): H 9.532 9.532 8.112 1.420 RESID 83 (E): N 118.760 118.760 120.436 -1.676 RESID 83 (E): HA 4.048 4.048 3.984 0.064 RESID 83 (E): C 177.803 177.803 176.568 1.235 RESID 83 (E): CA 55.358 55.358 58.872 -3.514 RESID 83 (E): CB 26.345 26.345 29.060 -2.715 RESID 83 (E): H 9.535 9.535 8.611 0.924 RESID 84 (F): N 118.360 118.360 117.889 0.471 RESID 84 (F): HA 4.528 4.528 4.537 -0.009 RESID 84 (F): C 179.367 179.367 175.849 3.518 RESID 84 (F): CA 55.118 55.118 57.641 -2.522 RESID 84 (F): CB 37.036 37.036 39.656 -2.620 RESID 84 (F): H 8.803 8.803 7.981 0.822 RESID 85 (G): N 107.365 107.365 105.558 1.807 RESID 85 (G): C 184.805 184.805 173.092 11.713 RESID 85 (G): CA 41.678 41.678 44.286 -2.608 RESID 85 (G): H 7.323 7.323 7.452 -0.129 RESID 86 (Y): N 119.303 119.303 122.870 -3.567 RESID 86 (Y): HA 4.995 4.995 4.718 0.277 RESID 86 (Y): C 180.178 180.178 175.767 4.411 RESID 86 (Y): CA 54.376 54.376 58.238 -3.862 RESID 86 (Y): CB 38.443 38.443 38.382 0.061 RESID 86 (Y): H 8.990 8.990 7.891 1.099 RESID 87 (H): N 120.588 120.588 124.024 -3.436 RESID 87 (H): HA 5.531 5.531 5.149 0.382 RESID 87 (H): CA 51.473 51.473 55.929 -4.456 RESID 87 (H): CB 28.179 28.179 31.351 -3.172 RESID 87 (H): H 9.791 9.791 8.672 1.119 RESID 88 (I): N 122.986 122.986 127.662 -4.676 RESID 88 (I): HA 4.045 4.045 4.472 -0.427 RESID 88 (I): C 179.375 179.375 175.685 3.690 RESID 88 (I): CA 59.223 59.223 59.198 0.025 RESID 88 (I): CB 37.353 37.353 36.553 0.800 RESID 88 (I): H 9.161 9.161 8.204 0.957 RESID 89 (I): N 128.220 128.220 129.131 -0.911 RESID 89 (I): HA 4.781 4.781 4.532 0.249 RESID 89 (I): C 181.174 181.174 175.101 6.073 RESID 89 (I): CA 57.728 57.728 60.901 -3.173 RESID 89 (I): CB 38.596 38.596 38.708 -0.112 RESID 89 (I): H 8.568 8.568 8.097 0.471 RESID 90 (K): N 125.284 125.284 127.438 -2.154 RESID 90 (K): HA 5.164 5.164 5.141 0.023 RESID 90 (K): C 179.565 179.565 175.618 3.947 RESID 90 (K): CA 51.371 51.371 54.057 -2.686 RESID 90 (K): CB 32.655 32.655 35.673 -3.018 RESID 90 (K): H 8.580 8.580 8.475 0.105 RESID 91 (R): N 126.331 126.331 126.843 -0.512 RESID 91 (R): HA 5.017 5.017 4.459 0.558 RESID 91 (R): C 179.376 179.376 175.534 3.842 RESID 91 (R): CA 52.913 52.913 57.548 -4.635 RESID 91 (R): CB 27.562 27.562 31.030 -3.468 RESID 91 (R): H 7.641 7.641 8.217 -0.576 RESID 92 (F): N 127.260 127.260 123.451 3.809 RESID 92 (F): HA 4.506 4.506 4.617 -0.111 RESID 92 (F): C 179.492 179.492 176.589 2.903 RESID 92 (F): CA 56.238 56.238 58.025 -1.787 RESID 92 (F): CB 39.606 39.606 41.062 -1.456 RESID 92 (F): H 9.044 9.044 8.161 0.883 N HA C CA CB H RESID 3 (S): -0.418 -0.137 ----- -2.655 -3.389 0.177 RESID 4 (N): -2.432 -0.089 6.652 -3.011 -4.570 -0.358 RESID 5 (K): 3.163 -0.018 4.844 -2.456 -3.001 0.557 RESID 6 (I): 2.186 0.722 9.068 -2.270 -2.416 0.318 RESID 7 (K): -0.942 -0.049 0.463 -6.130 -2.199 -0.223 RESID 8 (C): -1.362 0.540 9.310 -4.083 -0.103 -1.273 RESID 9 (S): 0.578 0.401 8.202 -3.304 -1.422 0.735 RESID 10 (H): 5.671 1.203 ----- -4.727 2.336 0.745 RESID 11 (I): 0.457 -0.856 8.212 -1.886 -2.340 -0.004 RESID 12 (L): -0.226 -0.361 3.347 -3.886 -0.179 -1.108 RESID 13 (V): -1.356 0.228 3.207 -3.548 -2.651 1.122 RESID 14 (S): 0.393 -0.161 5.337 -0.673 -3.265 -0.070 RESID 15 (K): -2.800 -0.040 2.023 -3.613 -1.758 -0.118 RESID 16 (Q): 4.658 -1.142 -1.206 -2.440 -3.625 -0.286 RESID 17 (S): -0.127 -0.318 1.790 -2.700 -4.767 0.194 RESID 18 (E): 3.402 -0.196 -1.446 -2.885 -3.475 -0.916 RESID 19 (A): 1.217 -0.338 -3.885 -2.808 -4.577 -0.145 RESID 20 (L): -2.098 -0.170 -3.386 -1.808 -3.136 -0.025 RESID 21 (A): -0.060 -0.134 -5.398 -2.367 -2.909 -0.729 RESID 22 (I): 1.812 -0.491 0.051 -0.507 -2.842 0.031 RESID 23 (M): 5.545 -0.352 -0.867 -2.169 -5.844 0.544 RESID 24 (E): 0.472 -0.365 -2.341 -0.233 -4.432 0.063 RESID 25 (K): 0.231 -0.119 -4.207 -2.491 -2.877 -0.299 RESID 26 (L): 2.044 0.061 -6.436 -2.367 -2.867 0.657 RESID 27 (K): 2.271 -0.015 -0.822 -2.029 -2.594 0.416 RESID 28 (S): 1.659 0.060 5.995 -2.941 -3.685 -0.277 RESID 29 (G): -1.017 ----- 6.056 -2.576 ----- -0.084 RESID 30 (E): 2.278 -0.260 3.224 -0.890 -3.801 -0.022 RESID 31 (K): 2.261 -0.447 0.577 -1.296 -3.851 0.542 RESID 32 (F): 0.769 -0.610 0.279 -1.961 -2.103 -0.075 RESID 33 (G): -2.844 ----- 3.344 -2.871 ----- 0.390 RESID 34 (K): 0.314 -0.139 -0.843 -2.338 -1.923 -1.774 RESID 35 (L): 1.788 -0.569 -1.720 -1.092 -3.671 -0.209 RESID 36 (A): -2.647 -0.477 -2.650 -1.867 -4.155 0.322 RESID 37 (K): 1.033 -0.387 -1.321 -1.145 -2.540 -0.266 RESID 38 (E): -2.270 -0.363 -1.160 -0.997 -2.804 0.396 RESID 39 (L): -5.497 0.423 -0.112 -4.945 -0.570 0.118 RESID 40 (S): -3.086 0.201 1.727 -5.066 -0.440 0.188 RESID 41 (I): 0.903 0.384 1.938 -3.168 -4.146 0.716 RESID 42 (D): -0.291 0.335 1.727 -4.710 -3.756 -0.404 RESID 43 (S): -0.861 -0.041 2.949 -1.830 -3.220 -0.288 RESID 44 (G): -0.016 ----- 5.596 -0.552 ----- 0.512 RESID 45 (S): -4.808 -0.021 1.293 -2.439 -1.238 -0.259 RESID 46 (A): 6.100 -0.688 -3.831 -0.682 -2.617 0.809 RESID 47 (K): -4.486 -0.128 0.344 -2.611 -4.017 -0.532 RESID 48 (K): 2.265 0.039 2.125 -3.297 -3.312 -0.394 RESID 49 (N): -1.802 -0.050 4.618 -2.288 -4.133 -0.174 RESID 50 (G): 1.440 ----- 7.207 -3.265 ----- -0.279 RESID 51 (N): -1.148 0.204 4.544 -0.223 -2.427 -1.017 RESID 52 (L): 7.630 0.093 -0.916 -4.051 -1.375 0.781 RESID 53 (G): 1.719 ----- 8.941 -3.675 ----- 0.640 RESID 54 (Y): -7.912 -0.041 -0.654 -2.021 -2.007 -0.133 RESID 55 (F): -3.494 0.016 8.601 -2.722 -3.347 0.640 RESID 56 (T): -0.301 1.317 4.979 -3.267 -1.999 0.160 RESID 57 (K): 0.066 -0.400 -0.210 -1.244 -2.495 0.070 RESID 58 (G): 1.362 ----- 5.435 -2.832 ----- 1.307 RESID 59 (M): 0.411 -0.355 3.048 -0.366 -1.456 -0.519 RESID 60 (M): 0.591 -0.200 3.788 -4.920 -3.916 1.049 RESID 61 (V): -1.656 -0.307 0.229 -0.804 -3.955 0.009 RESID 62 (K): 2.427 -0.042 ----- -1.891 -3.648 -0.153 RESID 63 (P): ----- 0.043 -0.596 -0.588 -1.558 ----- RESID 64 (F): -2.904 -0.868 3.540 -1.208 -3.156 -1.143 RESID 65 (E): -1.612 -0.054 -0.769 -2.492 -1.650 -0.223 RESID 66 (D): -1.234 0.033 0.501 -2.216 -3.368 1.158 RESID 67 (A): -1.439 -0.241 -1.932 -0.018 -1.729 -0.219 RESID 68 (A): 0.079 -0.417 -0.957 -0.076 -4.684 1.932 RESID 69 (F): -2.319 -0.831 3.611 2.505 -4.844 1.399 RESID 70 (K): -2.901 -0.082 1.505 -3.127 -0.851 -1.229 RESID 71 (L): -0.750 -0.402 0.266 -1.872 -2.853 -0.450 RESID 72 (Q): 3.684 -0.132 2.141 -3.407 -3.592 0.823 RESID 73 (V): 1.159 -1.047 1.533 0.728 -2.751 0.417 RESID 74 (G): 1.269 ----- 8.212 -2.651 ----- 0.275 RESID 75 (E): 2.107 -0.509 5.697 -0.756 -2.747 0.302 RESID 76 (V): 0.076 0.466 1.544 -3.829 -1.857 -0.514 RESID 77 (S): 2.171 -0.244 7.350 -2.015 -2.504 0.565 RESID 78 (E): -2.220 -0.032 ----- 0.071 -4.510 -0.983 RESID 79 (P): ----- 0.218 1.928 -2.321 -2.453 ----- RESID 80 (I): 2.269 0.378 3.344 -4.640 0.097 1.516 RESID 81 (K): -1.194 0.068 3.583 -4.029 -1.853 -0.147 RESID 82 (S): 2.297 0.096 5.723 -2.545 -0.892 1.420 RESID 83 (E): -1.676 0.064 1.235 -3.514 -2.715 0.924 RESID 84 (F): 0.471 -0.009 3.518 -2.522 -2.620 0.822 RESID 85 (G): 1.807 ----- 11.713 -2.608 ----- -0.129 RESID 86 (Y): -3.567 0.277 4.411 -3.862 0.061 1.099 RESID 87 (H): -3.436 0.382 ----- -4.456 -3.172 1.119 RESID 88 (I): -4.676 -0.427 3.690 0.025 0.800 0.957 RESID 89 (I): -0.911 0.249 6.073 -3.173 -0.112 0.471 RESID 90 (K): -2.154 0.023 3.947 -2.686 -3.018 0.105 RESID 91 (R): -0.512 0.558 3.842 -4.635 -3.468 -0.576 RESID 92 (F): 3.809 -0.111 2.903 -1.787 -1.456 0.883 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 88 Average Difference: -0.010 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 99 Average Difference: 0.040 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 4.308 ppm Count: 85 Average Difference: -2.297 +/- 3.667 ppm DATA CS_STAT_INFO CA RMS: 2.784 ppm Count: 91 Average Difference: 2.373 +/- 1.465 ppm DATA CS_STAT_INFO CB RMS: 2.990 ppm Count: 83 Average Difference: 2.634 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 88 Average Difference: -0.141 +/- 0.694 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.947 -0.478 RESID 2 (P): CA 60.249 60.249 62.832 -2.583 RESID 2 (P): CB 29.536 29.536 33.603 -4.067 RESID 3 (S): N 116.356 116.356 114.339 2.017 RESID 3 (S): HA 4.457 4.457 4.631 -0.174 RESID 3 (S): CA 55.255 55.255 57.583 -2.328 RESID 3 (S): CB 61.066 61.066 64.451 -3.385 RESID 3 (S): H 8.502 8.502 8.063 0.439 RESID 4 (N): N 120.863 120.863 119.930 0.933 RESID 4 (N): HA 4.696 4.696 4.709 -0.013 RESID 4 (N): C 180.499 180.499 173.830 6.669 RESID 4 (N): CA 50.736 50.736 53.363 -2.627 RESID 4 (N): CB 35.801 35.801 39.597 -3.796 RESID 4 (N): H 8.463 8.463 8.601 -0.138 RESID 5 (K): N 119.444 119.444 118.438 1.006 RESID 5 (K): HA 5.096 5.096 5.123 -0.027 RESID 5 (K): C 179.306 179.306 174.905 4.401 RESID 5 (K): CA 51.949 51.949 54.685 -2.736 RESID 5 (K): CB 32.641 32.641 35.903 -3.262 RESID 5 (K): H 7.965 7.965 7.703 0.262 RESID 6 (I): N 115.941 115.941 114.178 1.763 RESID 6 (I): HA 4.561 4.561 3.781 0.780 RESID 6 (I): C 183.130 183.130 174.289 8.841 RESID 6 (I): CA 56.718 56.718 58.465 -1.747 RESID 6 (I): CB 39.704 39.704 41.901 -2.196 RESID 6 (I): H 8.133 8.133 7.846 0.287 RESID 7 (K): N 122.265 122.265 123.422 -1.157 RESID 7 (K): HA 4.755 4.755 4.702 0.053 RESID 7 (K): C 177.364 177.364 176.882 0.482 RESID 7 (K): CA 51.228 51.228 57.400 -6.172 RESID 7 (K): CB 31.186 31.186 33.277 -2.091 RESID 7 (K): H 8.155 8.155 8.324 -0.169 RESID 8 (C): N 118.452 118.452 118.816 -0.364 RESID 8 (C): HA 5.755 5.755 5.133 0.622 RESID 8 (C): C 181.803 181.803 172.628 9.175 RESID 8 (C): CA 53.600 53.600 57.610 -4.010 RESID 8 (C): CB 30.585 30.585 30.273 0.312 RESID 8 (C): H 7.243 7.243 8.363 -1.120 RESID 9 (S): N 115.559 115.559 115.307 0.252 RESID 9 (S): HA 5.777 5.777 5.343 0.434 RESID 9 (S): C 181.609 181.609 173.335 8.274 RESID 9 (S): CA 53.256 53.256 56.862 -3.606 RESID 9 (S): CB 64.431 64.431 65.377 -0.946 RESID 9 (S): H 9.148 9.148 8.335 0.813 RESID 10 (H): N 119.227 119.227 113.791 5.436 RESID 10 (H): HA 6.491 6.491 5.363 1.128 RESID 10 (H): CA 51.244 51.244 56.000 -4.756 RESID 10 (H): CB 34.648 34.648 32.371 2.277 RESID 10 (H): H 9.626 9.626 8.799 0.827 RESID 11 (I): N 121.859 121.859 121.536 0.323 RESID 11 (I): HA 3.408 3.408 4.353 -0.945 RESID 11 (I): C 182.235 182.235 174.185 8.050 RESID 11 (I): CA 58.608 58.608 60.133 -1.525 RESID 11 (I): CB 38.557 38.557 41.492 -2.935 RESID 11 (I): H 8.978 8.978 8.893 0.085 RESID 12 (L): N 128.789 128.789 128.315 0.474 RESID 12 (L): HA 5.048 5.048 5.437 -0.389 RESID 12 (L): C 180.111 180.111 176.616 3.495 RESID 12 (L): CA 49.529 49.529 52.964 -3.435 RESID 12 (L): CB 42.274 42.274 43.413 -1.139 RESID 12 (L): H 7.659 7.659 8.034 -0.375 RESID 13 (V): N 117.652 117.652 117.504 0.148 RESID 13 (V): HA 4.923 4.923 4.713 0.210 RESID 13 (V): C 178.956 178.956 175.410 3.546 RESID 13 (V): CA 56.356 56.356 60.217 -3.861 RESID 13 (V): CB 32.245 32.245 35.435 -3.190 RESID 13 (V): H 8.916 8.916 7.827 1.089 RESID 14 (S): N 115.236 115.236 113.299 1.937 RESID 14 (S): HA 4.591 4.591 4.794 -0.203 RESID 14 (S): C 179.440 179.440 174.763 4.677 RESID 14 (S): CA 58.302 58.302 57.648 0.654 RESID 14 (S): CB 61.585 61.585 63.911 -2.326 RESID 14 (S): H 8.799 8.799 8.526 0.273 RESID 15 (K): N 117.100 117.100 120.826 -3.726 RESID 15 (K): HA 4.813 4.813 4.805 0.008 RESID 15 (K): C 178.183 178.183 175.987 2.196 RESID 15 (K): CA 51.798 51.798 54.820 -3.022 RESID 15 (K): CB 32.956 32.956 35.257 -2.301 RESID 15 (K): H 7.749 7.749 7.719 0.030 RESID 16 (Q): N 126.339 126.339 121.867 4.472 RESID 16 (Q): HA 2.545 2.545 3.559 -1.014 RESID 16 (Q): C 176.604 176.604 177.734 -1.130 RESID 16 (Q): CA 56.439 56.439 59.203 -2.764 RESID 16 (Q): CB 24.764 24.764 28.662 -3.898 RESID 16 (Q): H 8.810 8.810 8.937 -0.127 RESID 17 (S): N 112.691 112.691 114.064 -1.373 RESID 17 (S): HA 3.841 3.841 4.203 -0.362 RESID 17 (S): C 176.880 176.880 175.317 1.563 RESID 17 (S): CA 58.169 58.169 60.559 -2.390 RESID 17 (S): CB 58.144 58.144 62.756 -4.612 RESID 17 (S): H 8.637 8.637 8.417 0.220 RESID 18 (E): N 122.640 122.640 120.018 2.622 RESID 18 (E): HA 4.044 4.044 4.129 -0.085 RESID 18 (E): C 176.035 176.035 177.458 -1.423 RESID 18 (E): CA 55.051 55.051 58.392 -3.341 RESID 18 (E): CB 26.903 26.903 29.634 -2.731 RESID 18 (E): H 6.560 6.560 7.984 -1.424 RESID 19 (A): N 122.963 122.963 120.624 2.339 RESID 19 (A): HA 3.805 3.805 4.237 -0.432 RESID 19 (A): C 175.728 175.728 179.300 -3.572 RESID 19 (A): CA 51.950 51.950 54.382 -2.432 RESID 19 (A): CB 14.490 14.490 19.306 -4.816 RESID 19 (A): H 7.435 7.435 7.472 -0.037 RESID 20 (L): N 117.683 117.683 118.721 -1.038 RESID 20 (L): HA 3.901 3.901 4.164 -0.263 RESID 20 (L): C 174.983 174.983 177.058 -2.075 RESID 20 (L): CA 55.009 55.009 55.559 -0.550 RESID 20 (L): CB 38.841 38.841 42.255 -3.414 RESID 20 (L): H 8.204 8.204 8.226 -0.022 RESID 21 (A): N 122.191 122.191 120.460 1.731 RESID 21 (A): HA 4.144 4.144 4.423 -0.279 RESID 21 (A): C 173.510 173.510 178.962 -5.452 RESID 21 (A): CA 52.086 52.086 54.240 -2.154 RESID 21 (A): CB 14.862 14.862 18.413 -3.551 RESID 21 (A): H 7.432 7.432 7.622 -0.190 RESID 22 (I): N 120.079 120.079 118.907 1.172 RESID 22 (I): HA 3.403 3.403 3.742 -0.339 RESID 22 (I): C 177.128 177.128 177.236 -0.108 RESID 22 (I): CA 62.278 62.278 64.515 -2.237 RESID 22 (I): CB 34.307 34.307 38.108 -3.801 RESID 22 (I): H 7.649 7.649 7.335 0.314 RESID 23 (M): N 118.682 118.682 114.691 3.991 RESID 23 (M): HA 4.260 4.260 4.441 -0.181 RESID 23 (M): C 175.086 175.086 176.040 -0.954 RESID 23 (M): CA 54.737 54.737 57.497 -2.760 RESID 23 (M): CB 27.240 27.240 32.816 -5.576 RESID 23 (M): H 8.008 8.008 7.458 0.550 RESID 24 (E): N 118.261 118.261 117.515 0.746 RESID 24 (E): HA 4.005 4.005 4.300 -0.295 RESID 24 (E): C 175.157 175.157 177.626 -2.469 RESID 24 (E): CA 56.463 56.463 56.858 -0.395 RESID 24 (E): CB 26.251 26.251 30.218 -3.967 RESID 24 (E): H 7.527 7.527 7.409 0.118 RESID 25 (K): N 121.138 121.138 120.063 1.075 RESID 25 (K): HA 4.009 4.009 4.169 -0.160 RESID 25 (K): C 174.603 174.603 178.951 -4.348 RESID 25 (K): CA 56.861 56.861 58.451 -1.590 RESID 25 (K): CB 29.809 29.809 32.709 -2.900 RESID 25 (K): H 7.645 7.645 8.032 -0.387 RESID 26 (L): N 121.410 121.410 119.196 2.214 RESID 26 (L): HA 4.181 4.181 4.094 0.087 RESID 26 (L): C 172.921 172.921 179.173 -6.252 RESID 26 (L): CA 54.907 54.907 57.273 -2.365 RESID 26 (L): CB 38.505 38.505 41.406 -2.901 RESID 26 (L): H 8.617 8.617 7.645 0.972 RESID 27 (K): N 121.975 121.975 119.272 2.703 RESID 27 (K): HA 4.023 4.023 3.988 0.035 RESID 27 (K): C 176.493 176.493 177.471 -0.978 RESID 27 (K): CA 56.612 56.612 58.836 -2.224 RESID 27 (K): CB 29.258 29.258 32.040 -2.782 RESID 27 (K): H 8.239 8.239 7.721 0.518 RESID 28 (S): N 113.123 113.123 111.817 1.306 RESID 28 (S): HA 4.472 4.472 4.391 0.081 RESID 28 (S): C 180.378 180.378 174.751 5.627 RESID 28 (S): CA 56.232 56.232 58.973 -2.741 RESID 28 (S): CB 60.798 60.798 64.328 -3.530 RESID 28 (S): H 7.620 7.620 7.872 -0.252 RESID 29 (G): N 107.497 107.497 108.678 -1.181 RESID 29 (G): C 179.552 179.552 173.859 5.693 RESID 29 (G): CA 42.048 42.048 44.800 -2.752 RESID 29 (G): H 7.667 7.667 7.776 -0.109 RESID 30 (E): N 121.320 121.320 119.861 1.459 RESID 30 (E): HA 4.223 4.223 4.568 -0.345 RESID 30 (E): C 178.900 178.900 175.623 3.277 RESID 30 (E): CA 54.202 54.202 54.475 -0.273 RESID 30 (E): CB 27.081 27.081 31.452 -4.371 RESID 30 (E): H 7.690 7.690 7.806 -0.116 RESID 31 (K): N 122.239 122.239 120.367 1.872 RESID 31 (K): HA 4.231 4.231 4.664 -0.433 RESID 31 (K): C 177.152 177.152 176.738 0.414 RESID 31 (K): CA 53.334 53.334 54.467 -1.133 RESID 31 (K): CB 30.136 30.136 33.865 -3.729 RESID 31 (K): H 8.793 8.793 8.228 0.565 RESID 32 (F): N 126.167 126.167 125.720 0.447 RESID 32 (F): HA 3.635 3.635 4.221 -0.586 RESID 32 (F): C 177.437 177.437 177.265 0.172 RESID 32 (F): CA 60.082 60.082 62.010 -1.928 RESID 32 (F): CB 37.526 37.526 39.532 -2.006 RESID 32 (F): H 9.002 9.002 9.144 -0.142 RESID 33 (G): N 103.648 103.648 105.944 -2.296 RESID 33 (G): C 179.280 179.280 176.174 3.106 RESID 33 (G): CA 44.159 44.159 46.871 -2.712 RESID 33 (G): H 9.168 9.168 8.711 0.457 RESID 34 (K): N 120.972 120.972 121.002 -0.030 RESID 34 (K): HA 3.970 3.970 4.112 -0.142 RESID 34 (K): C 176.326 176.326 177.650 -1.324 RESID 34 (K): CA 56.242 56.242 58.548 -2.306 RESID 34 (K): CB 30.335 30.335 32.241 -1.906 RESID 34 (K): H 6.642 6.642 7.523 -0.881 RESID 35 (L): N 118.154 118.154 115.658 2.496 RESID 35 (L): HA 3.903 3.903 4.840 -0.937 RESID 35 (L): C 175.872 175.872 178.045 -2.173 RESID 35 (L): CA 54.492 54.492 55.291 -0.799 RESID 35 (L): CB 38.770 38.770 42.527 -3.757 RESID 35 (L): H 7.425 7.425 7.626 -0.201 RESID 36 (A): N 120.438 120.438 122.468 -2.030 RESID 36 (A): HA 3.690 3.690 3.960 -0.270 RESID 36 (A): C 176.117 176.117 178.360 -2.243 RESID 36 (A): CA 52.574 52.574 54.796 -2.222 RESID 36 (A): CB 14.731 14.731 18.321 -3.590 RESID 36 (A): H 8.229 8.229 8.054 0.175 RESID 37 (K): N 116.463 116.463 115.198 1.265 RESID 37 (K): HA 4.047 4.047 4.487 -0.440 RESID 37 (K): C 175.232 175.232 176.529 -1.297 RESID 37 (K): CA 56.418 56.418 57.032 -0.614 RESID 37 (K): CB 29.957 29.957 32.705 -2.748 RESID 37 (K): H 7.568 7.568 7.849 -0.281 RESID 38 (E): N 115.319 115.319 117.533 -2.214 RESID 38 (E): HA 4.034 4.034 4.422 -0.388 RESID 38 (E): C 176.423 176.423 177.816 -1.393 RESID 38 (E): CA 55.769 55.769 56.791 -1.022 RESID 38 (E): CB 28.289 28.289 30.115 -1.826 RESID 38 (E): H 7.766 7.766 7.413 0.353 RESID 39 (L): N 114.689 114.689 120.404 -5.715 RESID 39 (L): HA 4.495 4.495 4.107 0.388 RESID 39 (L): C 177.452 177.452 177.721 -0.269 RESID 39 (L): CA 52.045 52.045 56.592 -4.547 RESID 39 (L): CB 41.820 41.820 42.406 -0.586 RESID 39 (L): H 8.214 8.214 7.957 0.257 RESID 40 (S): N 110.112 110.112 113.318 -3.206 RESID 40 (S): HA 4.617 4.617 4.393 0.225 RESID 40 (S): C 177.179 177.179 175.640 1.539 RESID 40 (S): CA 54.102 54.102 59.216 -5.114 RESID 40 (S): CB 62.559 62.559 63.027 -0.468 RESID 40 (S): H 7.848 7.848 7.519 0.329 RESID 41 (I): N 119.941 119.941 120.474 -0.533 RESID 41 (I): HA 4.370 4.370 4.047 0.323 RESID 41 (I): C 178.010 178.010 175.808 2.202 RESID 41 (I): CA 58.878 58.878 61.602 -2.724 RESID 41 (I): CB 34.345 34.345 38.301 -3.956 RESID 41 (I): H 9.126 9.126 7.785 1.341 RESID 42 (D): N 120.547 120.547 121.038 -0.491 RESID 42 (D): HA 4.833 4.833 4.475 0.358 RESID 42 (D): C 179.215 179.215 177.158 2.057 RESID 42 (D): CA 49.318 49.318 54.286 -4.968 RESID 42 (D): CB 37.216 37.216 40.774 -3.558 RESID 42 (D): H 7.476 7.476 7.908 -0.432 RESID 43 (S): N 122.805 122.805 122.073 0.732 RESID 43 (S): HA 4.115 4.115 4.190 -0.075 RESID 43 (S): C 178.349 178.349 175.990 2.359 RESID 43 (S): CA 58.425 58.425 61.035 -2.610 RESID 43 (S): CB 59.904 59.904 63.376 -3.472 RESID 43 (S): H 8.215 8.215 8.602 -0.387 RESID 44 (G): N 107.974 107.974 107.885 0.089 RESID 44 (G): C 179.677 179.677 173.033 6.644 RESID 44 (G): CA 43.811 43.811 45.020 -1.209 RESID 44 (G): H 8.384 8.384 8.172 0.212 RESID 45 (S): N 110.539 110.539 115.177 -4.638 RESID 45 (S): HA 4.493 4.493 4.483 0.010 RESID 45 (S): C 176.530 176.530 175.182 1.348 RESID 45 (S): CA 56.718 56.718 58.922 -2.204 RESID 45 (S): CB 62.291 62.291 63.625 -1.334 RESID 45 (S): H 7.177 7.177 7.514 -0.337 RESID 46 (A): N 132.579 132.579 126.051 6.528 RESID 46 (A): HA 3.738 3.738 4.536 -0.798 RESID 46 (A): C 175.404 175.404 178.899 -3.495 RESID 46 (A): CA 54.187 54.187 54.513 -0.326 RESID 46 (A): CB 15.937 15.937 18.509 -2.572 RESID 46 (A): H 8.726 8.726 8.032 0.694 RESID 47 (K): N 111.990 111.990 117.977 -5.987 RESID 47 (K): HA 4.107 4.107 4.239 -0.132 RESID 47 (K): C 177.450 177.450 176.957 0.493 RESID 47 (K): CA 55.109 55.109 57.620 -2.511 RESID 47 (K): CB 28.849 28.849 32.525 -3.676 RESID 47 (K): H 7.668 7.668 8.242 -0.574 RESID 48 (K): N 118.900 118.900 116.668 2.232 RESID 48 (K): HA 4.603 4.603 4.558 0.045 RESID 48 (K): C 177.786 177.786 175.918 1.868 RESID 48 (K): CA 51.514 51.514 54.965 -3.451 RESID 48 (K): CB 28.458 28.458 31.493 -3.035 RESID 48 (K): H 7.382 7.382 7.733 -0.351 RESID 49 (N): N 115.995 115.995 117.822 -1.827 RESID 49 (N): HA 4.258 4.258 4.312 -0.054 RESID 49 (N): C 180.354 180.354 175.751 4.603 RESID 49 (N): CA 52.414 52.414 54.656 -2.242 RESID 49 (N): CB 33.322 33.322 37.502 -4.180 RESID 49 (N): H 8.021 8.021 8.247 -0.226 RESID 50 (G): N 104.621 104.621 103.270 1.351 RESID 50 (G): C 180.665 180.665 173.387 7.278 RESID 50 (G): CA 42.533 42.533 45.878 -3.345 RESID 50 (G): H 8.512 8.512 8.800 -0.288 RESID 51 (N): N 118.054 118.054 119.040 -0.986 RESID 51 (N): HA 4.799 4.799 4.615 0.184 RESID 51 (N): C 179.848 179.848 175.245 4.603 RESID 51 (N): CA 52.093 52.093 52.097 -0.004 RESID 51 (N): CB 35.797 35.797 38.307 -2.510 RESID 51 (N): H 7.146 7.146 8.186 -1.040 RESID 52 (L): N 126.673 126.673 118.977 7.696 RESID 52 (L): HA 4.320 4.320 4.219 0.101 RESID 52 (L): C 176.682 176.682 177.579 -0.897 RESID 52 (L): CA 51.441 51.441 55.400 -3.959 RESID 52 (L): CB 40.462 40.462 41.690 -1.228 RESID 52 (L): H 8.607 8.607 7.833 0.774 RESID 53 (G): N 108.525 108.525 106.864 1.661 RESID 53 (G): C 182.708 182.708 173.887 8.821 RESID 53 (G): CA 41.602 41.602 45.308 -3.706 RESID 53 (G): H 8.121 8.121 7.439 0.682 RESID 54 (Y): N 114.992 114.992 122.670 -7.678 RESID 54 (Y): HA 5.182 5.182 5.135 0.047 RESID 54 (Y): C 176.195 176.195 176.864 -0.669 RESID 54 (Y): CA 55.026 55.026 57.226 -2.200 RESID 54 (Y): CB 37.395 37.395 39.332 -1.937 RESID 54 (Y): H 8.187 8.187 8.316 -0.129 RESID 55 (F): N 118.041 118.041 123.152 -5.111 RESID 55 (F): HA 5.103 5.103 5.121 -0.018 RESID 55 (F): C 181.875 181.875 173.271 8.604 RESID 55 (F): CA 52.925 52.925 56.306 -3.381 RESID 55 (F): CB 38.167 38.167 42.040 -3.873 RESID 55 (F): H 9.093 9.093 8.744 0.349 RESID 56 (T): N 109.577 109.577 108.053 1.524 RESID 56 (T): HA 5.267 5.267 4.029 1.238 RESID 56 (T): C 178.403 178.403 173.258 5.145 RESID 56 (T): CA 56.522 56.522 59.705 -3.183 RESID 56 (T): CB 69.673 69.673 71.167 -1.494 RESID 56 (T): H 7.949 7.949 7.811 0.138 RESID 57 (K): N 121.639 121.639 120.849 0.790 RESID 57 (K): HA 3.995 3.995 4.351 -0.356 RESID 57 (K): C 176.706 176.706 176.920 -0.214 RESID 57 (K): CA 55.695 55.695 57.043 -1.348 RESID 57 (K): CB 29.384 29.384 32.163 -2.780 RESID 57 (K): H 8.703 8.703 8.614 0.089 RESID 58 (G): N 114.416 114.416 113.251 1.165 RESID 58 (G): C 180.079 180.079 174.603 5.476 RESID 58 (G): CA 42.359 42.359 45.196 -2.837 RESID 58 (G): H 10.495 10.495 9.156 1.339 RESID 59 (M): N 118.231 118.231 117.938 0.293 RESID 59 (M): HA 4.366 4.366 4.690 -0.324 RESID 59 (M): C 178.798 178.798 175.755 3.043 RESID 59 (M): CA 55.129 55.129 55.600 -0.471 RESID 59 (M): CB 32.196 32.196 33.774 -1.578 RESID 59 (M): H 7.681 7.681 8.241 -0.560 RESID 60 (M): N 118.667 118.667 118.186 0.481 RESID 60 (M): HA 4.629 4.629 4.830 -0.201 RESID 60 (M): C 178.834 178.834 175.148 3.686 RESID 60 (M): CA 49.108 49.108 53.988 -4.880 RESID 60 (M): CB 30.952 30.952 34.710 -3.758 RESID 60 (M): H 8.905 8.905 7.900 1.005 RESID 61 (V): N 114.198 114.198 115.829 -1.631 RESID 61 (V): HA 4.156 4.156 4.512 -0.356 RESID 61 (V): C 176.731 176.731 176.512 0.219 RESID 61 (V): CA 59.365 59.365 60.430 -1.065 RESID 61 (V): CB 29.681 29.681 33.548 -3.867 RESID 61 (V): H 8.062 8.062 8.034 0.028 RESID 62 (K): N 124.862 124.862 122.755 2.107 RESID 62 (K): HA 4.149 4.149 4.183 -0.034 RESID 62 (K): CA 58.246 58.246 59.168 -0.922 RESID 62 (K): CB 27.150 27.150 30.565 -3.415 RESID 62 (K): H 8.736 8.736 8.927 -0.191 RESID 63 (P): HA 4.398 4.398 4.381 0.017 RESID 63 (P): C 174.841 174.841 175.505 -0.664 RESID 63 (P): CA 62.928 62.928 63.332 -0.404 RESID 63 (P): CB 28.227 28.227 29.885 -1.658 RESID 64 (F): N 115.340 115.340 118.526 -3.186 RESID 64 (F): HA 3.634 3.634 4.400 -0.766 RESID 64 (F): C 178.782 178.782 174.382 4.400 RESID 64 (F): CA 57.693 57.693 59.392 -1.699 RESID 64 (F): CB 37.274 37.274 40.074 -2.800 RESID 64 (F): H 6.870 6.870 7.993 -1.123 RESID 65 (E): N 120.356 120.356 120.569 -0.213 RESID 65 (E): HA 3.952 3.952 3.999 -0.047 RESID 65 (E): C 177.209 177.209 177.951 -0.742 RESID 65 (E): CA 57.784 57.784 59.439 -1.655 RESID 65 (E): CB 28.089 28.089 30.181 -2.092 RESID 65 (E): H 8.429 8.429 8.417 0.012 RESID 66 (D): N 117.560 117.560 120.285 -2.725 RESID 66 (D): HA 4.303 4.303 4.239 0.064 RESID 66 (D): C 176.337 176.337 176.918 -0.581 RESID 66 (D): CA 54.027 54.027 56.842 -2.815 RESID 66 (D): CB 37.522 37.522 40.778 -3.256 RESID 66 (D): H 8.925 8.925 7.584 1.341 RESID 67 (A): N 117.959 117.959 118.560 -0.601 RESID 67 (A): HA 4.125 4.125 4.365 -0.240 RESID 67 (A): C 174.155 174.155 176.438 -2.283 RESID 67 (A): CA 51.107 51.107 51.250 -0.143 RESID 67 (A): CB 17.222 17.222 17.516 -0.294 RESID 67 (A): H 6.805 6.805 7.948 -1.143 RESID 68 (A): N 120.884 120.884 120.462 0.422 RESID 68 (A): HA 3.673 3.673 4.032 -0.359 RESID 68 (A): C 175.535 175.535 176.490 -0.955 RESID 68 (A): CA 52.324 52.324 52.333 -0.009 RESID 68 (A): CB 15.955 15.955 20.547 -4.592 RESID 68 (A): H 8.836 8.836 6.902 1.934 RESID 69 (F): N 110.173 110.173 111.593 -1.420 RESID 69 (F): HA 4.002 4.002 4.879 -0.877 RESID 69 (F): C 178.751 178.751 174.994 3.757 RESID 69 (F): CA 58.480 58.480 55.944 2.536 RESID 69 (F): CB 34.828 34.828 39.522 -4.694 RESID 69 (F): H 8.087 8.087 6.834 1.253 RESID 70 (K): N 116.963 116.963 120.225 -3.262 RESID 70 (K): HA 4.378 4.378 4.389 -0.011 RESID 70 (K): C 177.534 177.534 175.947 1.587 RESID 70 (K): CA 53.602 53.602 56.782 -3.180 RESID 70 (K): CB 31.105 31.105 32.348 -1.243 RESID 70 (K): H 6.997 6.997 8.072 -1.075 RESID 71 (L): N 118.952 118.952 119.472 -0.520 RESID 71 (L): HA 4.194 4.194 4.503 -0.309 RESID 71 (L): C 176.388 176.388 176.403 -0.015 RESID 71 (L): CA 51.970 51.970 53.388 -1.418 RESID 71 (L): CB 39.942 39.942 42.831 -2.889 RESID 71 (L): H 6.933 6.933 7.348 -0.415 RESID 72 (Q): N 121.738 121.738 118.139 3.599 RESID 72 (Q): HA 4.320 4.320 4.409 -0.089 RESID 72 (Q): C 177.973 177.973 175.712 2.261 RESID 72 (Q): CA 51.222 51.222 54.838 -3.616 RESID 72 (Q): CB 26.606 26.606 30.923 -4.317 RESID 72 (Q): H 9.040 9.040 8.493 0.547 RESID 73 (V): N 122.076 122.076 121.591 0.485 RESID 73 (V): HA 2.831 2.831 3.863 -1.032 RESID 73 (V): C 177.702 177.702 176.464 1.238 RESID 73 (V): CA 64.398 64.398 63.658 0.740 RESID 73 (V): CB 27.458 27.458 29.541 -2.083 RESID 73 (V): H 8.759 8.759 8.462 0.297 RESID 74 (G): N 117.298 117.298 115.781 1.517 RESID 74 (G): C 181.597 181.597 173.396 8.201 RESID 74 (G): CA 41.859 41.859 44.481 -2.622 RESID 74 (G): H 8.626 8.626 8.281 0.345 RESID 75 (E): N 122.135 122.135 119.979 2.156 RESID 75 (E): HA 4.136 4.136 4.711 -0.575 RESID 75 (E): C 180.891 180.891 175.256 5.635 RESID 75 (E): CA 53.363 53.363 54.773 -1.410 RESID 75 (E): CB 29.409 29.409 32.737 -3.328 RESID 75 (E): H 7.877 7.877 8.059 -0.182 RESID 76 (V): N 121.950 121.950 122.341 -0.391 RESID 76 (V): HA 4.940 4.940 4.463 0.477 RESID 76 (V): C 177.920 177.920 175.919 2.001 RESID 76 (V): CA 56.931 56.931 61.200 -4.269 RESID 76 (V): CB 31.041 31.041 33.320 -2.279 RESID 76 (V): H 7.877 7.877 8.371 -0.494 RESID 77 (S): N 125.434 125.434 121.862 3.572 RESID 77 (S): HA 4.275 4.275 4.549 -0.274 RESID 77 (S): C 181.544 181.544 174.753 6.791 RESID 77 (S): CA 56.028 56.028 57.690 -1.662 RESID 77 (S): CB 62.729 62.729 65.082 -2.353 RESID 77 (S): H 9.611 9.611 8.930 0.681 RESID 78 (E): N 114.680 114.680 120.973 -6.293 RESID 78 (E): HA 4.611 4.611 4.395 0.216 RESID 78 (E): CA 52.746 52.746 55.204 -2.458 RESID 78 (E): CB 25.504 25.504 29.752 -4.248 RESID 78 (E): H 7.589 7.589 8.617 -1.028 RESID 79 (P): HA 4.730 4.730 4.489 0.241 RESID 79 (P): C 177.642 177.642 175.865 1.777 RESID 79 (P): CA 60.478 60.478 62.860 -2.382 RESID 79 (P): CB 28.300 28.300 30.794 -2.494 RESID 80 (I): N 127.418 127.418 126.042 1.376 RESID 80 (I): HA 4.500 4.500 4.153 0.347 RESID 80 (I): C 179.315 179.315 175.888 3.427 RESID 80 (I): CA 54.708 54.708 59.745 -5.037 RESID 80 (I): CB 37.118 37.118 37.041 0.077 RESID 80 (I): H 9.614 9.614 7.898 1.716 RESID 81 (K): N 129.156 129.156 130.809 -1.653 RESID 81 (K): HA 4.276 4.276 4.124 0.152 RESID 81 (K): C 179.186 179.186 175.579 3.607 RESID 81 (K): CA 52.880 52.880 56.965 -4.085 RESID 81 (K): CB 30.805 30.805 32.674 -1.869 RESID 81 (K): H 8.637 8.637 8.802 -0.165 RESID 82 (S): N 125.346 125.346 122.807 2.539 RESID 82 (S): HA 4.836 4.836 4.740 0.096 RESID 82 (S): C 179.369 179.369 173.770 5.599 RESID 82 (S): CA 53.893 53.893 56.624 -2.732 RESID 82 (S): CB 64.579 64.579 65.824 -1.245 RESID 82 (S): H 9.532 9.532 8.103 1.429 RESID 83 (E): N 118.760 118.760 120.307 -1.547 RESID 83 (E): HA 4.048 4.048 3.967 0.081 RESID 83 (E): C 177.803 177.803 176.429 1.374 RESID 83 (E): CA 55.358 55.358 58.481 -3.123 RESID 83 (E): CB 26.345 26.345 28.946 -2.601 RESID 83 (E): H 9.535 9.535 8.673 0.862 RESID 84 (F): N 118.360 118.360 118.720 -0.360 RESID 84 (F): HA 4.528 4.528 4.563 -0.035 RESID 84 (F): C 179.367 179.367 175.622 3.745 RESID 84 (F): CA 55.118 55.118 58.177 -3.059 RESID 84 (F): CB 37.036 37.036 39.918 -2.882 RESID 84 (F): H 8.803 8.803 7.814 0.989 RESID 85 (G): N 107.365 107.365 105.515 1.850 RESID 85 (G): C 184.805 184.805 173.052 11.753 RESID 85 (G): CA 41.678 41.678 44.295 -2.617 RESID 85 (G): H 7.323 7.323 7.385 -0.062 RESID 86 (Y): N 119.303 119.303 122.764 -3.461 RESID 86 (Y): HA 4.995 4.995 4.759 0.236 RESID 86 (Y): C 180.178 180.178 175.923 4.255 RESID 86 (Y): CA 54.376 54.376 58.327 -3.951 RESID 86 (Y): CB 38.443 38.443 38.310 0.133 RESID 86 (Y): H 8.990 8.990 7.802 1.188 RESID 87 (H): N 120.588 120.588 124.269 -3.681 RESID 87 (H): HA 5.531 5.531 5.167 0.364 RESID 87 (H): CA 51.473 51.473 56.024 -4.551 RESID 87 (H): CB 28.179 28.179 31.379 -3.200 RESID 87 (H): H 9.791 9.791 8.704 1.087 RESID 88 (I): N 122.986 122.986 127.439 -4.453 RESID 88 (I): HA 4.045 4.045 4.460 -0.415 RESID 88 (I): C 179.375 179.375 175.687 3.688 RESID 88 (I): CA 59.223 59.223 59.132 0.091 RESID 88 (I): CB 37.353 37.353 36.474 0.879 RESID 88 (I): H 9.161 9.161 8.307 0.854 RESID 89 (I): N 128.220 128.220 128.250 -0.030 RESID 89 (I): HA 4.781 4.781 4.422 0.359 RESID 89 (I): C 181.174 181.174 175.077 6.097 RESID 89 (I): CA 57.728 57.728 61.304 -3.576 RESID 89 (I): CB 38.596 38.596 38.412 0.184 RESID 89 (I): H 8.568 8.568 7.834 0.734 RESID 90 (K): N 125.284 125.284 127.220 -1.936 RESID 90 (K): HA 5.164 5.164 5.182 -0.018 RESID 90 (K): C 179.565 179.565 175.683 3.882 RESID 90 (K): CA 51.371 51.371 54.287 -2.916 RESID 90 (K): CB 32.655 32.655 35.769 -3.114 RESID 90 (K): H 8.580 8.580 7.836 0.744 RESID 91 (R): N 126.331 126.331 127.085 -0.754 RESID 91 (R): HA 5.017 5.017 4.439 0.578 RESID 91 (R): C 179.376 179.376 175.396 3.980 RESID 91 (R): CA 52.913 52.913 57.521 -4.608 RESID 91 (R): CB 27.562 27.562 31.027 -3.466 RESID 91 (R): H 7.641 7.641 8.210 -0.569 RESID 92 (F): N 127.260 127.260 125.248 2.012 RESID 92 (F): HA 4.506 4.506 4.633 -0.127 RESID 92 (F): C 179.492 179.492 176.508 2.984 RESID 92 (F): CA 56.238 56.238 58.341 -2.103 RESID 92 (F): CB 39.606 39.606 40.613 -1.007 RESID 92 (F): H 9.044 9.044 8.023 1.021 N HA C CA CB H RESID 3 (S): 2.017 -0.174 ----- -2.328 -3.385 0.439 RESID 4 (N): 0.933 -0.013 6.669 -2.627 -3.796 -0.138 RESID 5 (K): 1.006 -0.027 4.401 -2.736 -3.262 0.262 RESID 6 (I): 1.763 0.780 8.841 -1.747 -2.196 0.287 RESID 7 (K): -1.157 0.053 0.482 -6.172 -2.091 -0.169 RESID 8 (C): -0.364 0.622 9.175 -4.010 0.312 -1.120 RESID 9 (S): 0.252 0.434 8.274 -3.606 -0.946 0.813 RESID 10 (H): 5.436 1.128 ----- -4.756 2.277 0.827 RESID 11 (I): 0.323 -0.945 8.050 -1.525 -2.935 0.085 RESID 12 (L): 0.474 -0.389 3.495 -3.435 -1.139 -0.375 RESID 13 (V): 0.148 0.210 3.546 -3.861 -3.190 1.089 RESID 14 (S): 1.937 -0.203 4.677 0.654 -2.326 0.273 RESID 15 (K): -3.726 0.008 2.196 -3.022 -2.301 0.030 RESID 16 (Q): 4.472 -1.014 -1.130 -2.764 -3.898 -0.127 RESID 17 (S): -1.373 -0.362 1.563 -2.390 -4.612 0.220 RESID 18 (E): 2.622 -0.085 -1.423 -3.341 -2.731 -1.424 RESID 19 (A): 2.339 -0.432 -3.572 -2.432 -4.816 -0.037 RESID 20 (L): -1.038 -0.263 -2.075 -0.550 -3.414 -0.022 RESID 21 (A): 1.731 -0.279 -5.452 -2.154 -3.551 -0.190 RESID 22 (I): 1.172 -0.339 -0.108 -2.237 -3.801 0.314 RESID 23 (M): 3.991 -0.181 -0.954 -2.760 -5.576 0.550 RESID 24 (E): 0.746 -0.295 -2.469 -0.395 -3.967 0.118 RESID 25 (K): 1.075 -0.160 -4.348 -1.590 -2.900 -0.387 RESID 26 (L): 2.214 0.087 -6.252 -2.365 -2.901 0.972 RESID 27 (K): 2.703 0.035 -0.978 -2.224 -2.782 0.518 RESID 28 (S): 1.306 0.081 5.627 -2.741 -3.530 -0.252 RESID 29 (G): -1.181 ----- 5.693 -2.752 ----- -0.109 RESID 30 (E): 1.459 -0.345 3.277 -0.273 -4.371 -0.116 RESID 31 (K): 1.872 -0.433 0.414 -1.133 -3.729 0.565 RESID 32 (F): 0.447 -0.586 0.172 -1.928 -2.006 -0.142 RESID 33 (G): -2.296 ----- 3.106 -2.712 ----- 0.457 RESID 34 (K): -0.030 -0.142 -1.324 -2.306 -1.906 -0.881 RESID 35 (L): 2.496 -0.937 -2.173 -0.799 -3.757 -0.201 RESID 36 (A): -2.030 -0.270 -2.243 -2.222 -3.590 0.175 RESID 37 (K): 1.265 -0.440 -1.297 -0.614 -2.748 -0.281 RESID 38 (E): -2.214 -0.388 -1.393 -1.022 -1.826 0.353 RESID 39 (L): -5.715 0.388 -0.269 -4.547 -0.586 0.257 RESID 40 (S): -3.206 0.225 1.539 -5.114 -0.468 0.329 RESID 41 (I): -0.533 0.323 2.202 -2.724 -3.956 1.341 RESID 42 (D): -0.491 0.358 2.057 -4.968 -3.558 -0.432 RESID 43 (S): 0.732 -0.075 2.359 -2.610 -3.472 -0.387 RESID 44 (G): 0.089 ----- 6.644 -1.209 ----- 0.212 RESID 45 (S): -4.638 0.010 1.348 -2.204 -1.334 -0.337 RESID 46 (A): 6.528 -0.798 -3.495 -0.326 -2.572 0.694 RESID 47 (K): -5.987 -0.132 0.493 -2.511 -3.676 -0.574 RESID 48 (K): 2.232 0.045 1.868 -3.451 -3.035 -0.351 RESID 49 (N): -1.827 -0.054 4.603 -2.242 -4.180 -0.226 RESID 50 (G): 1.351 ----- 7.278 -3.345 ----- -0.288 RESID 51 (N): -0.986 0.184 4.603 -0.004 -2.510 -1.040 RESID 52 (L): 7.696 0.101 -0.897 -3.959 -1.228 0.774 RESID 53 (G): 1.661 ----- 8.821 -3.706 ----- 0.682 RESID 54 (Y): -7.678 0.047 -0.669 -2.200 -1.937 -0.129 RESID 55 (F): -5.111 -0.018 8.604 -3.381 -3.873 0.349 RESID 56 (T): 1.524 1.238 5.145 -3.183 -1.494 0.138 RESID 57 (K): 0.790 -0.356 -0.214 -1.348 -2.780 0.089 RESID 58 (G): 1.165 ----- 5.476 -2.837 ----- 1.339 RESID 59 (M): 0.293 -0.324 3.043 -0.471 -1.578 -0.560 RESID 60 (M): 0.481 -0.201 3.686 -4.880 -3.758 1.005 RESID 61 (V): -1.631 -0.356 0.219 -1.065 -3.867 0.028 RESID 62 (K): 2.107 -0.034 ----- -0.922 -3.415 -0.191 RESID 63 (P): ----- 0.017 -0.664 -0.404 -1.658 ----- RESID 64 (F): -3.186 -0.766 4.400 -1.699 -2.800 -1.123 RESID 65 (E): -0.213 -0.047 -0.742 -1.655 -2.092 0.012 RESID 66 (D): -2.725 0.064 -0.581 -2.815 -3.256 1.341 RESID 67 (A): -0.601 -0.240 -2.283 -0.143 -0.294 -1.143 RESID 68 (A): 0.422 -0.359 -0.955 -0.009 -4.592 1.934 RESID 69 (F): -1.420 -0.877 3.757 2.536 -4.694 1.253 RESID 70 (K): -3.262 -0.011 1.587 -3.180 -1.243 -1.075 RESID 71 (L): -0.520 -0.309 -0.015 -1.418 -2.889 -0.415 RESID 72 (Q): 3.599 -0.089 2.261 -3.616 -4.317 0.547 RESID 73 (V): 0.485 -1.032 1.238 0.740 -2.083 0.297 RESID 74 (G): 1.517 ----- 8.201 -2.622 ----- 0.345 RESID 75 (E): 2.156 -0.575 5.635 -1.410 -3.328 -0.182 RESID 76 (V): -0.391 0.477 2.001 -4.269 -2.279 -0.494 RESID 77 (S): 3.572 -0.274 6.791 -1.662 -2.353 0.681 RESID 78 (E): -6.293 0.216 ----- -2.458 -4.248 -1.028 RESID 79 (P): ----- 0.241 1.777 -2.382 -2.494 ----- RESID 80 (I): 1.376 0.347 3.427 -5.037 0.077 1.716 RESID 81 (K): -1.653 0.152 3.607 -4.085 -1.869 -0.165 RESID 82 (S): 2.539 0.096 5.599 -2.732 -1.245 1.429 RESID 83 (E): -1.547 0.081 1.374 -3.123 -2.601 0.862 RESID 84 (F): -0.360 -0.035 3.745 -3.059 -2.882 0.989 RESID 85 (G): 1.850 ----- 11.753 -2.617 ----- -0.062 RESID 86 (Y): -3.461 0.236 4.255 -3.951 0.133 1.188 RESID 87 (H): -3.681 0.364 ----- -4.551 -3.200 1.087 RESID 88 (I): -4.453 -0.415 3.688 0.091 0.879 0.854 RESID 89 (I): -0.030 0.359 6.097 -3.576 0.184 0.734 RESID 90 (K): -1.936 -0.018 3.882 -2.916 -3.114 0.744 RESID 91 (R): -0.754 0.578 3.980 -4.608 -3.466 -0.569 RESID 92 (F): 2.012 -0.127 2.984 -2.103 -1.007 1.021 DATA CS_STAT_INFO N RMS: 2.712 ppm Count: 88 Average Difference: -0.030 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 99 Average Difference: 0.038 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 4.281 ppm Count: 85 Average Difference: -2.279 +/- 3.645 ppm DATA CS_STAT_INFO CA RMS: 2.820 ppm Count: 91 Average Difference: 2.389 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 2.983 ppm Count: 83 Average Difference: 2.620 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 88 Average Difference: -0.180 +/- 0.695 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.527 -0.058 RESID 2 (P): CA 60.249 60.249 62.196 -1.947 RESID 2 (P): CB 29.536 29.536 32.762 -3.226 RESID 3 (S): N 116.356 116.356 116.625 -0.269 RESID 3 (S): HA 4.457 4.457 4.492 -0.035 RESID 3 (S): CA 55.255 55.255 58.529 -3.274 RESID 3 (S): CB 61.066 61.066 63.082 -2.016 RESID 3 (S): H 8.502 8.502 8.366 0.136 RESID 4 (N): N 120.863 120.863 123.080 -2.217 RESID 4 (N): HA 4.696 4.696 4.814 -0.118 RESID 4 (N): C 180.499 180.499 173.752 6.747 RESID 4 (N): CA 50.736 50.736 53.498 -2.762 RESID 4 (N): CB 35.801 35.801 39.899 -4.098 RESID 4 (N): H 8.463 8.463 8.378 0.085 RESID 5 (K): N 119.444 119.444 117.162 2.282 RESID 5 (K): HA 5.096 5.096 5.196 -0.100 RESID 5 (K): C 179.306 179.306 174.800 4.506 RESID 5 (K): CA 51.949 51.949 54.550 -2.602 RESID 5 (K): CB 32.641 32.641 35.384 -2.743 RESID 5 (K): H 7.965 7.965 7.674 0.291 RESID 6 (I): N 115.941 115.941 113.967 1.974 RESID 6 (I): HA 4.561 4.561 3.808 0.753 RESID 6 (I): C 183.130 183.130 174.472 8.658 RESID 6 (I): CA 56.718 56.718 59.453 -2.735 RESID 6 (I): CB 39.704 39.704 42.174 -2.470 RESID 6 (I): H 8.133 8.133 7.958 0.175 RESID 7 (K): N 122.265 122.265 123.035 -0.770 RESID 7 (K): HA 4.755 4.755 4.724 0.031 RESID 7 (K): C 177.364 177.364 176.879 0.485 RESID 7 (K): CA 51.228 51.228 57.099 -5.871 RESID 7 (K): CB 31.186 31.186 33.354 -2.168 RESID 7 (K): H 8.155 8.155 8.290 -0.135 RESID 8 (C): N 118.452 118.452 119.318 -0.866 RESID 8 (C): HA 5.755 5.755 5.210 0.545 RESID 8 (C): C 181.803 181.803 172.510 9.293 RESID 8 (C): CA 53.600 53.600 57.401 -3.801 RESID 8 (C): CB 30.585 30.585 30.308 0.277 RESID 8 (C): H 7.243 7.243 8.418 -1.175 RESID 9 (S): N 115.559 115.559 114.934 0.625 RESID 9 (S): HA 5.777 5.777 5.368 0.409 RESID 9 (S): C 181.609 181.609 173.214 8.395 RESID 9 (S): CA 53.256 53.256 56.802 -3.546 RESID 9 (S): CB 64.431 64.431 65.706 -1.275 RESID 9 (S): H 9.148 9.148 8.304 0.844 RESID 10 (H): N 119.227 119.227 114.037 5.190 RESID 10 (H): HA 6.491 6.491 5.313 1.178 RESID 10 (H): CA 51.244 51.244 55.984 -4.740 RESID 10 (H): CB 34.648 34.648 32.332 2.316 RESID 10 (H): H 9.626 9.626 8.795 0.831 RESID 11 (I): N 121.859 121.859 122.020 -0.161 RESID 11 (I): HA 3.408 3.408 4.214 -0.806 RESID 11 (I): C 182.235 182.235 174.117 8.118 RESID 11 (I): CA 58.608 58.608 60.141 -1.533 RESID 11 (I): CB 38.557 38.557 41.172 -2.615 RESID 11 (I): H 8.978 8.978 8.906 0.072 RESID 12 (L): N 128.789 128.789 129.244 -0.455 RESID 12 (L): HA 5.048 5.048 5.411 -0.363 RESID 12 (L): C 180.111 180.111 176.553 3.558 RESID 12 (L): CA 49.529 49.529 53.175 -3.646 RESID 12 (L): CB 42.274 42.274 42.820 -0.546 RESID 12 (L): H 7.659 7.659 8.094 -0.435 RESID 13 (V): N 117.652 117.652 119.914 -2.262 RESID 13 (V): HA 4.923 4.923 4.827 0.096 RESID 13 (V): C 178.956 178.956 175.241 3.715 RESID 13 (V): CA 56.356 56.356 59.240 -2.884 RESID 13 (V): CB 32.245 32.245 34.187 -1.942 RESID 13 (V): H 8.916 8.916 7.782 1.134 RESID 14 (S): N 115.236 115.236 115.266 -0.030 RESID 14 (S): HA 4.591 4.591 4.567 0.024 RESID 14 (S): C 179.440 179.440 174.683 4.757 RESID 14 (S): CA 58.302 58.302 58.837 -0.535 RESID 14 (S): CB 61.585 61.585 63.838 -2.253 RESID 14 (S): H 8.799 8.799 8.417 0.382 RESID 15 (K): N 117.100 117.100 119.405 -2.305 RESID 15 (K): HA 4.813 4.813 4.865 -0.052 RESID 15 (K): C 178.183 178.183 176.282 1.901 RESID 15 (K): CA 51.798 51.798 54.912 -3.114 RESID 15 (K): CB 32.956 32.956 35.301 -2.345 RESID 15 (K): H 7.749 7.749 7.965 -0.216 RESID 16 (Q): N 126.339 126.339 122.312 4.027 RESID 16 (Q): HA 2.545 2.545 3.692 -1.147 RESID 16 (Q): C 176.604 176.604 178.030 -1.426 RESID 16 (Q): CA 56.439 56.439 59.003 -2.564 RESID 16 (Q): CB 24.764 24.764 28.483 -3.719 RESID 16 (Q): H 8.810 8.810 9.111 -0.301 RESID 17 (S): N 112.691 112.691 113.048 -0.357 RESID 17 (S): HA 3.841 3.841 4.132 -0.291 RESID 17 (S): C 176.880 176.880 175.383 1.497 RESID 17 (S): CA 58.169 58.169 60.547 -2.378 RESID 17 (S): CB 58.144 58.144 62.885 -4.741 RESID 17 (S): H 8.637 8.637 8.301 0.336 RESID 18 (E): N 122.640 122.640 118.849 3.791 RESID 18 (E): HA 4.044 4.044 4.370 -0.326 RESID 18 (E): C 176.035 176.035 177.253 -1.218 RESID 18 (E): CA 55.051 55.051 57.966 -2.915 RESID 18 (E): CB 26.903 26.903 30.392 -3.489 RESID 18 (E): H 6.560 6.560 7.486 -0.926 RESID 19 (A): N 122.963 122.963 121.475 1.488 RESID 19 (A): HA 3.805 3.805 4.107 -0.302 RESID 19 (A): C 175.728 175.728 179.514 -3.786 RESID 19 (A): CA 51.950 51.950 54.818 -2.868 RESID 19 (A): CB 14.490 14.490 19.047 -4.557 RESID 19 (A): H 7.435 7.435 7.512 -0.077 RESID 20 (L): N 117.683 117.683 119.865 -2.182 RESID 20 (L): HA 3.901 3.901 4.055 -0.154 RESID 20 (L): C 174.983 174.983 178.861 -3.878 RESID 20 (L): CA 55.009 55.009 56.948 -1.939 RESID 20 (L): CB 38.841 38.841 40.739 -1.898 RESID 20 (L): H 8.204 8.204 8.215 -0.011 RESID 21 (A): N 122.191 122.191 122.157 0.034 RESID 21 (A): HA 4.144 4.144 4.116 0.028 RESID 21 (A): C 173.510 173.510 179.215 -5.705 RESID 21 (A): CA 52.086 52.086 54.466 -2.380 RESID 21 (A): CB 14.862 14.862 18.024 -3.162 RESID 21 (A): H 7.432 7.432 7.957 -0.525 RESID 22 (I): N 120.079 120.079 118.069 2.010 RESID 22 (I): HA 3.403 3.403 3.898 -0.495 RESID 22 (I): C 177.128 177.128 176.863 0.265 RESID 22 (I): CA 62.278 62.278 62.340 -0.062 RESID 22 (I): CB 34.307 34.307 37.148 -2.841 RESID 22 (I): H 7.649 7.649 7.965 -0.316 RESID 23 (M): N 118.682 118.682 113.742 4.940 RESID 23 (M): HA 4.260 4.260 4.630 -0.370 RESID 23 (M): C 175.086 175.086 175.674 -0.588 RESID 23 (M): CA 54.737 54.737 56.942 -2.205 RESID 23 (M): CB 27.240 27.240 33.124 -5.884 RESID 23 (M): H 8.008 8.008 7.458 0.550 RESID 24 (E): N 118.261 118.261 118.368 -0.107 RESID 24 (E): HA 4.005 4.005 4.330 -0.325 RESID 24 (E): C 175.157 175.157 178.028 -2.871 RESID 24 (E): CA 56.463 56.463 57.125 -0.662 RESID 24 (E): CB 26.251 26.251 29.854 -3.603 RESID 24 (E): H 7.527 7.527 7.382 0.145 RESID 25 (K): N 121.138 121.138 120.687 0.451 RESID 25 (K): HA 4.009 4.009 4.127 -0.118 RESID 25 (K): C 174.603 174.603 178.866 -4.263 RESID 25 (K): CA 56.861 56.861 58.551 -1.690 RESID 25 (K): CB 29.809 29.809 32.368 -2.559 RESID 25 (K): H 7.645 7.645 8.020 -0.375 RESID 26 (L): N 121.410 121.410 118.954 2.456 RESID 26 (L): HA 4.181 4.181 4.128 0.053 RESID 26 (L): C 172.921 172.921 179.313 -6.392 RESID 26 (L): CA 54.907 54.907 57.274 -2.367 RESID 26 (L): CB 38.505 38.505 41.257 -2.752 RESID 26 (L): H 8.617 8.617 8.018 0.599 RESID 27 (K): N 121.975 121.975 119.177 2.798 RESID 27 (K): HA 4.023 4.023 3.998 0.025 RESID 27 (K): C 176.493 176.493 177.493 -1.000 RESID 27 (K): CA 56.612 56.612 58.784 -2.172 RESID 27 (K): CB 29.258 29.258 32.049 -2.791 RESID 27 (K): H 8.239 8.239 7.687 0.552 RESID 28 (S): N 113.123 113.123 111.706 1.417 RESID 28 (S): HA 4.472 4.472 4.383 0.089 RESID 28 (S): C 180.378 180.378 174.950 5.428 RESID 28 (S): CA 56.232 56.232 58.989 -2.757 RESID 28 (S): CB 60.798 60.798 64.393 -3.595 RESID 28 (S): H 7.620 7.620 7.848 -0.228 RESID 29 (G): N 107.497 107.497 108.919 -1.422 RESID 29 (G): C 179.552 179.552 173.777 5.775 RESID 29 (G): CA 42.048 42.048 44.601 -2.553 RESID 29 (G): H 7.667 7.667 7.848 -0.181 RESID 30 (E): N 121.320 121.320 119.007 2.313 RESID 30 (E): HA 4.223 4.223 4.494 -0.271 RESID 30 (E): C 178.900 178.900 175.849 3.051 RESID 30 (E): CA 54.202 54.202 54.985 -0.783 RESID 30 (E): CB 27.081 27.081 30.619 -3.538 RESID 30 (E): H 7.690 7.690 7.724 -0.034 RESID 31 (K): N 122.239 122.239 120.362 1.877 RESID 31 (K): HA 4.231 4.231 4.678 -0.447 RESID 31 (K): C 177.152 177.152 176.691 0.461 RESID 31 (K): CA 53.334 53.334 54.429 -1.095 RESID 31 (K): CB 30.136 30.136 33.684 -3.548 RESID 31 (K): H 8.793 8.793 8.245 0.548 RESID 32 (F): N 126.167 126.167 126.330 -0.163 RESID 32 (F): HA 3.635 3.635 4.191 -0.556 RESID 32 (F): C 177.437 177.437 177.237 0.200 RESID 32 (F): CA 60.082 60.082 62.127 -2.045 RESID 32 (F): CB 37.526 37.526 39.545 -2.019 RESID 32 (F): H 9.002 9.002 9.094 -0.092 RESID 33 (G): N 103.648 103.648 106.058 -2.410 RESID 33 (G): C 179.280 179.280 175.855 3.425 RESID 33 (G): CA 44.159 44.159 46.798 -2.639 RESID 33 (G): H 9.168 9.168 8.708 0.460 RESID 34 (K): N 120.972 120.972 121.285 -0.313 RESID 34 (K): HA 3.970 3.970 4.067 -0.097 RESID 34 (K): C 176.326 176.326 177.744 -1.418 RESID 34 (K): CA 56.242 56.242 58.478 -2.236 RESID 34 (K): CB 30.335 30.335 32.254 -1.919 RESID 34 (K): H 6.642 6.642 7.500 -0.859 RESID 35 (L): N 118.154 118.154 115.501 2.653 RESID 35 (L): HA 3.903 3.903 4.727 -0.824 RESID 35 (L): C 175.872 175.872 177.769 -1.897 RESID 35 (L): CA 54.492 54.492 55.426 -0.934 RESID 35 (L): CB 38.770 38.770 42.436 -3.666 RESID 35 (L): H 7.425 7.425 7.458 -0.033 RESID 36 (A): N 120.438 120.438 122.771 -2.333 RESID 36 (A): HA 3.690 3.690 4.043 -0.353 RESID 36 (A): C 176.117 176.117 178.284 -2.167 RESID 36 (A): CA 52.574 52.574 54.778 -2.204 RESID 36 (A): CB 14.731 14.731 18.313 -3.582 RESID 36 (A): H 8.229 8.229 7.906 0.323 RESID 37 (K): N 116.463 116.463 114.381 2.082 RESID 37 (K): HA 4.047 4.047 4.572 -0.525 RESID 37 (K): C 175.232 175.232 176.749 -1.517 RESID 37 (K): CA 56.418 56.418 56.792 -0.374 RESID 37 (K): CB 29.957 29.957 32.370 -2.413 RESID 37 (K): H 7.568 7.568 7.750 -0.182 RESID 38 (E): N 115.319 115.319 117.416 -2.097 RESID 38 (E): HA 4.034 4.034 4.377 -0.343 RESID 38 (E): C 176.423 176.423 177.417 -0.994 RESID 38 (E): CA 55.769 55.769 56.423 -0.654 RESID 38 (E): CB 28.289 28.289 30.600 -2.311 RESID 38 (E): H 7.766 7.766 7.515 0.251 RESID 39 (L): N 114.689 114.689 120.629 -5.940 RESID 39 (L): HA 4.495 4.495 4.202 0.293 RESID 39 (L): C 177.452 177.452 177.852 -0.400 RESID 39 (L): CA 52.045 52.045 56.365 -4.320 RESID 39 (L): CB 41.820 41.820 42.430 -0.610 RESID 39 (L): H 8.214 8.214 8.123 0.091 RESID 40 (S): N 110.112 110.112 113.865 -3.753 RESID 40 (S): HA 4.617 4.617 4.394 0.223 RESID 40 (S): C 177.179 177.179 175.668 1.511 RESID 40 (S): CA 54.102 54.102 59.391 -5.289 RESID 40 (S): CB 62.559 62.559 62.491 0.068 RESID 40 (S): H 7.848 7.848 7.512 0.336 RESID 41 (I): N 119.941 119.941 120.283 -0.342 RESID 41 (I): HA 4.370 4.370 4.047 0.323 RESID 41 (I): C 178.010 178.010 175.987 2.023 RESID 41 (I): CA 58.878 58.878 61.933 -3.055 RESID 41 (I): CB 34.345 34.345 38.184 -3.838 RESID 41 (I): H 9.126 9.126 8.261 0.865 RESID 42 (D): N 120.547 120.547 121.396 -0.849 RESID 42 (D): HA 4.833 4.833 4.467 0.366 RESID 42 (D): C 179.215 179.215 177.104 2.111 RESID 42 (D): CA 49.318 49.318 54.248 -4.930 RESID 42 (D): CB 37.216 37.216 41.149 -3.933 RESID 42 (D): H 7.476 7.476 7.792 -0.316 RESID 43 (S): N 122.805 122.805 122.428 0.377 RESID 43 (S): HA 4.115 4.115 4.186 -0.071 RESID 43 (S): C 178.349 178.349 175.991 2.358 RESID 43 (S): CA 58.425 58.425 60.804 -2.379 RESID 43 (S): CB 59.904 59.904 63.334 -3.430 RESID 43 (S): H 8.215 8.215 8.661 -0.446 RESID 44 (G): N 107.974 107.974 107.017 0.957 RESID 44 (G): C 179.677 179.677 173.491 6.186 RESID 44 (G): CA 43.811 43.811 44.997 -1.186 RESID 44 (G): H 8.384 8.384 8.275 0.109 RESID 45 (S): N 110.539 110.539 117.042 -6.503 RESID 45 (S): HA 4.493 4.493 4.476 0.017 RESID 45 (S): C 176.530 176.530 174.534 1.996 RESID 45 (S): CA 56.718 56.718 59.405 -2.687 RESID 45 (S): CB 62.291 62.291 64.411 -2.120 RESID 45 (S): H 7.177 7.177 7.742 -0.565 RESID 46 (A): N 132.579 132.579 125.146 7.433 RESID 46 (A): HA 3.738 3.738 4.556 -0.818 RESID 46 (A): C 175.404 175.404 178.635 -3.231 RESID 46 (A): CA 54.187 54.187 54.639 -0.452 RESID 46 (A): CB 15.937 15.937 18.796 -2.859 RESID 46 (A): H 8.726 8.726 7.933 0.793 RESID 47 (K): N 111.990 111.990 116.055 -4.065 RESID 47 (K): HA 4.107 4.107 4.268 -0.161 RESID 47 (K): C 177.450 177.450 176.982 0.468 RESID 47 (K): CA 55.109 55.109 57.617 -2.508 RESID 47 (K): CB 28.849 28.849 32.527 -3.678 RESID 47 (K): H 7.668 7.668 8.182 -0.514 RESID 48 (K): N 118.900 118.900 117.576 1.324 RESID 48 (K): HA 4.603 4.603 4.543 0.060 RESID 48 (K): C 177.786 177.786 175.924 1.862 RESID 48 (K): CA 51.514 51.514 55.185 -3.671 RESID 48 (K): CB 28.458 28.458 31.912 -3.454 RESID 48 (K): H 7.382 7.382 7.633 -0.251 RESID 49 (N): N 115.995 115.995 117.751 -1.756 RESID 49 (N): HA 4.258 4.258 4.315 -0.057 RESID 49 (N): C 180.354 180.354 175.945 4.409 RESID 49 (N): CA 52.414 52.414 54.469 -2.055 RESID 49 (N): CB 33.322 33.322 37.461 -4.139 RESID 49 (N): H 8.021 8.021 8.398 -0.377 RESID 50 (G): N 104.621 104.621 103.217 1.404 RESID 50 (G): C 180.665 180.665 173.502 7.163 RESID 50 (G): CA 42.533 42.533 45.812 -3.279 RESID 50 (G): H 8.512 8.512 8.802 -0.290 RESID 51 (N): N 118.054 118.054 119.473 -1.419 RESID 51 (N): HA 4.799 4.799 4.612 0.187 RESID 51 (N): C 179.848 179.848 175.907 3.941 RESID 51 (N): CA 52.093 52.093 51.912 0.181 RESID 51 (N): CB 35.797 35.797 38.402 -2.605 RESID 51 (N): H 7.146 7.146 8.196 -1.050 RESID 52 (L): N 126.673 126.673 120.300 6.373 RESID 52 (L): HA 4.320 4.320 4.296 0.024 RESID 52 (L): C 176.682 176.682 177.194 -0.512 RESID 52 (L): CA 51.441 51.441 55.257 -3.816 RESID 52 (L): CB 40.462 40.462 41.815 -1.353 RESID 52 (L): H 8.607 8.607 7.756 0.851 RESID 53 (G): N 108.525 108.525 106.934 1.591 RESID 53 (G): C 182.708 182.708 173.801 8.907 RESID 53 (G): CA 41.602 41.602 45.295 -3.693 RESID 53 (G): H 8.121 8.121 7.432 0.689 RESID 54 (Y): N 114.992 114.992 122.677 -7.685 RESID 54 (Y): HA 5.182 5.182 5.230 -0.048 RESID 54 (Y): C 176.195 176.195 176.856 -0.661 RESID 54 (Y): CA 55.026 55.026 57.182 -2.156 RESID 54 (Y): CB 37.395 37.395 39.558 -2.163 RESID 54 (Y): H 8.187 8.187 8.318 -0.131 RESID 55 (F): N 118.041 118.041 121.680 -3.639 RESID 55 (F): HA 5.103 5.103 5.115 -0.012 RESID 55 (F): C 181.875 181.875 173.094 8.781 RESID 55 (F): CA 52.925 52.925 55.696 -2.771 RESID 55 (F): CB 38.167 38.167 41.703 -3.536 RESID 55 (F): H 9.093 9.093 8.637 0.456 RESID 56 (T): N 109.577 109.577 108.824 0.753 RESID 56 (T): HA 5.267 5.267 4.077 1.190 RESID 56 (T): C 178.403 178.403 173.325 5.078 RESID 56 (T): CA 56.522 56.522 59.755 -3.233 RESID 56 (T): CB 69.673 69.673 71.306 -1.633 RESID 56 (T): H 7.949 7.949 7.929 0.020 RESID 57 (K): N 121.639 121.639 121.274 0.365 RESID 57 (K): HA 3.995 3.995 4.314 -0.319 RESID 57 (K): C 176.706 176.706 176.854 -0.148 RESID 57 (K): CA 55.695 55.695 57.307 -1.612 RESID 57 (K): CB 29.384 29.384 31.744 -2.360 RESID 57 (K): H 8.703 8.703 8.666 0.037 RESID 58 (G): N 114.416 114.416 112.811 1.605 RESID 58 (G): C 180.079 180.079 174.734 5.345 RESID 58 (G): CA 42.359 42.359 45.204 -2.845 RESID 58 (G): H 10.495 10.495 8.803 1.692 RESID 59 (M): N 118.231 118.231 117.684 0.547 RESID 59 (M): HA 4.366 4.366 4.714 -0.348 RESID 59 (M): C 178.798 178.798 175.807 2.991 RESID 59 (M): CA 55.129 55.129 55.428 -0.299 RESID 59 (M): CB 32.196 32.196 33.509 -1.313 RESID 59 (M): H 7.681 7.681 8.285 -0.604 RESID 60 (M): N 118.667 118.667 117.736 0.931 RESID 60 (M): HA 4.629 4.629 4.825 -0.196 RESID 60 (M): C 178.834 178.834 174.963 3.871 RESID 60 (M): CA 49.108 49.108 54.026 -4.918 RESID 60 (M): CB 30.952 30.952 35.047 -4.095 RESID 60 (M): H 8.905 8.905 7.726 1.179 RESID 61 (V): N 114.198 114.198 115.848 -1.650 RESID 61 (V): HA 4.156 4.156 4.476 -0.320 RESID 61 (V): C 176.731 176.731 176.512 0.219 RESID 61 (V): CA 59.365 59.365 60.144 -0.779 RESID 61 (V): CB 29.681 29.681 33.700 -4.019 RESID 61 (V): H 8.062 8.062 8.078 -0.016 RESID 62 (K): N 124.862 124.862 123.197 1.665 RESID 62 (K): HA 4.149 4.149 4.164 -0.015 RESID 62 (K): CA 58.246 58.246 60.172 -1.925 RESID 62 (K): CB 27.150 27.150 30.841 -3.691 RESID 62 (K): H 8.736 8.736 8.876 -0.140 RESID 63 (P): HA 4.398 4.398 4.397 0.001 RESID 63 (P): C 174.841 174.841 175.368 -0.527 RESID 63 (P): CA 62.928 62.928 63.341 -0.413 RESID 63 (P): CB 28.227 28.227 29.480 -1.253 RESID 64 (F): N 115.340 115.340 118.336 -2.996 RESID 64 (F): HA 3.634 3.634 4.415 -0.781 RESID 64 (F): C 178.782 178.782 174.387 4.395 RESID 64 (F): CA 57.693 57.693 59.427 -1.734 RESID 64 (F): CB 37.274 37.274 39.795 -2.521 RESID 64 (F): H 6.870 6.870 7.977 -1.107 RESID 65 (E): N 120.356 120.356 120.128 0.228 RESID 65 (E): HA 3.952 3.952 4.048 -0.096 RESID 65 (E): C 177.209 177.209 178.072 -0.863 RESID 65 (E): CA 57.784 57.784 59.163 -1.379 RESID 65 (E): CB 28.089 28.089 30.093 -2.004 RESID 65 (E): H 8.429 8.429 8.490 -0.061 RESID 66 (D): N 117.560 117.560 119.947 -2.387 RESID 66 (D): HA 4.303 4.303 4.238 0.065 RESID 66 (D): C 176.337 176.337 177.098 -0.761 RESID 66 (D): CA 54.027 54.027 56.918 -2.891 RESID 66 (D): CB 37.522 37.522 40.688 -3.167 RESID 66 (D): H 8.925 8.925 7.753 1.172 RESID 67 (A): N 117.959 117.959 118.418 -0.459 RESID 67 (A): HA 4.125 4.125 4.359 -0.234 RESID 67 (A): C 174.155 174.155 176.657 -2.502 RESID 67 (A): CA 51.107 51.107 51.420 -0.313 RESID 67 (A): CB 17.222 17.222 17.590 -0.368 RESID 67 (A): H 6.805 6.805 7.319 -0.514 RESID 68 (A): N 120.884 120.884 121.468 -0.584 RESID 68 (A): HA 3.673 3.673 3.977 -0.304 RESID 68 (A): C 175.535 175.535 177.529 -1.994 RESID 68 (A): CA 52.324 52.324 52.897 -0.573 RESID 68 (A): CB 15.955 15.955 20.168 -4.213 RESID 68 (A): H 8.836 8.836 6.910 1.926 RESID 69 (F): N 110.173 110.173 112.310 -2.137 RESID 69 (F): HA 4.002 4.002 4.871 -0.869 RESID 69 (F): C 178.751 178.751 175.644 3.107 RESID 69 (F): CA 58.480 58.480 55.559 2.921 RESID 69 (F): CB 34.828 34.828 39.010 -4.182 RESID 69 (F): H 8.087 8.087 6.751 1.336 RESID 70 (K): N 116.963 116.963 120.395 -3.432 RESID 70 (K): HA 4.378 4.378 4.276 0.102 RESID 70 (K): C 177.534 177.534 176.503 1.031 RESID 70 (K): CA 53.602 53.602 58.127 -4.525 RESID 70 (K): CB 31.105 31.105 32.160 -1.055 RESID 70 (K): H 6.997 6.997 8.106 -1.109 RESID 71 (L): N 118.952 118.952 116.736 2.216 RESID 71 (L): HA 4.194 4.194 4.660 -0.466 RESID 71 (L): C 176.388 176.388 176.631 -0.243 RESID 71 (L): CA 51.970 51.970 53.573 -1.603 RESID 71 (L): CB 39.942 39.942 43.349 -3.407 RESID 71 (L): H 6.933 6.933 7.374 -0.441 RESID 72 (Q): N 121.738 121.738 115.848 5.890 RESID 72 (Q): HA 4.320 4.320 4.534 -0.214 RESID 72 (Q): C 177.973 177.973 174.496 3.477 RESID 72 (Q): CA 51.222 51.222 54.120 -2.897 RESID 72 (Q): CB 26.606 26.606 31.408 -4.802 RESID 72 (Q): H 9.040 9.040 8.154 0.886 RESID 73 (V): N 122.076 122.076 121.146 0.930 RESID 73 (V): HA 2.831 2.831 3.717 -0.886 RESID 73 (V): C 177.702 177.702 176.904 0.798 RESID 73 (V): CA 64.398 64.398 63.972 0.426 RESID 73 (V): CB 27.458 27.458 30.380 -2.922 RESID 73 (V): H 8.759 8.759 8.450 0.309 RESID 74 (G): N 117.298 117.298 115.737 1.561 RESID 74 (G): C 181.597 181.597 173.303 8.294 RESID 74 (G): CA 41.859 41.859 44.581 -2.723 RESID 74 (G): H 8.626 8.626 8.211 0.415 RESID 75 (E): N 122.135 122.135 119.113 3.022 RESID 75 (E): HA 4.136 4.136 4.636 -0.500 RESID 75 (E): C 180.891 180.891 174.657 6.234 RESID 75 (E): CA 53.363 53.363 55.080 -1.717 RESID 75 (E): CB 29.409 29.409 33.877 -4.468 RESID 75 (E): H 7.877 7.877 7.830 0.047 RESID 76 (V): N 121.950 121.950 123.069 -1.119 RESID 76 (V): HA 4.940 4.940 4.533 0.407 RESID 76 (V): C 177.920 177.920 176.206 1.714 RESID 76 (V): CA 56.931 56.931 61.193 -4.262 RESID 76 (V): CB 31.041 31.041 32.994 -1.953 RESID 76 (V): H 7.877 7.877 8.468 -0.591 RESID 77 (S): N 125.434 125.434 122.464 2.970 RESID 77 (S): HA 4.275 4.275 4.554 -0.279 RESID 77 (S): C 181.544 181.544 174.519 7.025 RESID 77 (S): CA 56.028 56.028 57.556 -1.528 RESID 77 (S): CB 62.729 62.729 65.465 -2.736 RESID 77 (S): H 9.611 9.611 8.951 0.660 RESID 78 (E): N 114.680 114.680 116.581 -1.901 RESID 78 (E): HA 4.611 4.611 4.761 -0.150 RESID 78 (E): CA 52.746 52.746 52.181 0.565 RESID 78 (E): CB 25.504 25.504 30.140 -4.636 RESID 78 (E): H 7.589 7.589 8.566 -0.977 RESID 79 (P): HA 4.730 4.730 4.513 0.217 RESID 79 (P): C 177.642 177.642 175.706 1.936 RESID 79 (P): CA 60.478 60.478 62.812 -2.334 RESID 79 (P): CB 28.300 28.300 30.718 -2.418 RESID 80 (I): N 127.418 127.418 124.918 2.500 RESID 80 (I): HA 4.500 4.500 4.101 0.399 RESID 80 (I): C 179.315 179.315 176.057 3.258 RESID 80 (I): CA 54.708 54.708 59.740 -5.032 RESID 80 (I): CB 37.118 37.118 37.220 -0.102 RESID 80 (I): H 9.614 9.614 8.067 1.547 RESID 81 (K): N 129.156 129.156 130.029 -0.873 RESID 81 (K): HA 4.276 4.276 4.234 0.042 RESID 81 (K): C 179.186 179.186 175.624 3.562 RESID 81 (K): CA 52.880 52.880 57.063 -4.183 RESID 81 (K): CB 30.805 30.805 32.878 -2.073 RESID 81 (K): H 8.637 8.637 8.796 -0.159 RESID 82 (S): N 125.346 125.346 121.265 4.081 RESID 82 (S): HA 4.836 4.836 4.725 0.111 RESID 82 (S): C 179.369 179.369 173.861 5.508 RESID 82 (S): CA 53.893 53.893 56.259 -2.366 RESID 82 (S): CB 64.579 64.579 65.052 -0.473 RESID 82 (S): H 9.532 9.532 8.039 1.493 RESID 83 (E): N 118.760 118.760 120.088 -1.328 RESID 83 (E): HA 4.048 4.048 4.000 0.048 RESID 83 (E): C 177.803 177.803 176.839 0.964 RESID 83 (E): CA 55.358 55.358 58.876 -3.518 RESID 83 (E): CB 26.345 26.345 29.161 -2.816 RESID 83 (E): H 9.535 9.535 8.627 0.908 RESID 84 (F): N 118.360 118.360 117.818 0.542 RESID 84 (F): HA 4.528 4.528 4.532 -0.004 RESID 84 (F): C 179.367 179.367 175.814 3.553 RESID 84 (F): CA 55.118 55.118 57.607 -2.489 RESID 84 (F): CB 37.036 37.036 39.639 -2.603 RESID 84 (F): H 8.803 8.803 7.989 0.814 RESID 85 (G): N 107.365 107.365 105.613 1.752 RESID 85 (G): C 184.805 184.805 173.179 11.626 RESID 85 (G): CA 41.678 41.678 44.280 -2.602 RESID 85 (G): H 7.323 7.323 7.439 -0.116 RESID 86 (Y): N 119.303 119.303 122.918 -3.615 RESID 86 (Y): HA 4.995 4.995 4.688 0.307 RESID 86 (Y): C 180.178 180.178 175.750 4.428 RESID 86 (Y): CA 54.376 54.376 58.303 -3.927 RESID 86 (Y): CB 38.443 38.443 38.363 0.080 RESID 86 (Y): H 8.990 8.990 7.928 1.062 RESID 87 (H): N 120.588 120.588 123.961 -3.373 RESID 87 (H): HA 5.531 5.531 5.178 0.353 RESID 87 (H): CA 51.473 51.473 55.867 -4.394 RESID 87 (H): CB 28.179 28.179 31.461 -3.282 RESID 87 (H): H 9.791 9.791 8.686 1.105 RESID 88 (I): N 122.986 122.986 127.716 -4.730 RESID 88 (I): HA 4.045 4.045 4.494 -0.449 RESID 88 (I): C 179.375 179.375 175.715 3.660 RESID 88 (I): CA 59.223 59.223 59.205 0.019 RESID 88 (I): CB 37.353 37.353 36.596 0.757 RESID 88 (I): H 9.161 9.161 8.252 0.909 RESID 89 (I): N 128.220 128.220 129.034 -0.814 RESID 89 (I): HA 4.781 4.781 4.540 0.241 RESID 89 (I): C 181.174 181.174 174.964 6.210 RESID 89 (I): CA 57.728 57.728 61.022 -3.294 RESID 89 (I): CB 38.596 38.596 38.700 -0.104 RESID 89 (I): H 8.568 8.568 8.300 0.268 RESID 90 (K): N 125.284 125.284 126.593 -1.309 RESID 90 (K): HA 5.164 5.164 5.097 0.067 RESID 90 (K): C 179.565 179.565 175.557 4.008 RESID 90 (K): CA 51.371 51.371 54.329 -2.958 RESID 90 (K): CB 32.655 32.655 35.916 -3.261 RESID 90 (K): H 8.580 8.580 7.786 0.794 RESID 91 (R): N 126.331 126.331 126.845 -0.514 RESID 91 (R): HA 5.017 5.017 4.399 0.618 RESID 91 (R): C 179.376 179.376 175.351 4.025 RESID 91 (R): CA 52.913 52.913 57.575 -4.662 RESID 91 (R): CB 27.562 27.562 30.949 -3.387 RESID 91 (R): H 7.641 7.641 8.141 -0.500 RESID 92 (F): N 127.260 127.260 122.767 4.493 RESID 92 (F): HA 4.506 4.506 4.569 -0.063 RESID 92 (F): C 179.492 179.492 176.419 3.073 RESID 92 (F): CA 56.238 56.238 58.310 -2.072 RESID 92 (F): CB 39.606 39.606 40.967 -1.361 RESID 92 (F): H 9.044 9.044 8.014 1.030 N HA C CA CB H RESID 3 (S): -0.269 -0.035 ----- -3.274 -2.016 0.136 RESID 4 (N): -2.217 -0.118 6.747 -2.762 -4.098 0.085 RESID 5 (K): 2.282 -0.100 4.506 -2.602 -2.743 0.291 RESID 6 (I): 1.974 0.753 8.658 -2.735 -2.470 0.175 RESID 7 (K): -0.770 0.031 0.485 -5.871 -2.168 -0.135 RESID 8 (C): -0.866 0.545 9.293 -3.801 0.277 -1.175 RESID 9 (S): 0.625 0.409 8.395 -3.546 -1.275 0.844 RESID 10 (H): 5.190 1.178 ----- -4.740 2.316 0.831 RESID 11 (I): -0.161 -0.806 8.118 -1.533 -2.615 0.072 RESID 12 (L): -0.455 -0.363 3.558 -3.646 -0.546 -0.435 RESID 13 (V): -2.262 0.096 3.715 -2.884 -1.942 1.134 RESID 14 (S): -0.030 0.024 4.757 -0.535 -2.253 0.382 RESID 15 (K): -2.305 -0.052 1.901 -3.114 -2.345 -0.216 RESID 16 (Q): 4.027 -1.147 -1.426 -2.564 -3.719 -0.301 RESID 17 (S): -0.357 -0.291 1.497 -2.378 -4.741 0.336 RESID 18 (E): 3.791 -0.326 -1.218 -2.915 -3.489 -0.926 RESID 19 (A): 1.488 -0.302 -3.786 -2.868 -4.557 -0.077 RESID 20 (L): -2.182 -0.154 -3.878 -1.939 -1.898 -0.011 RESID 21 (A): 0.034 0.028 -5.705 -2.380 -3.162 -0.525 RESID 22 (I): 2.010 -0.495 0.265 -0.062 -2.841 -0.316 RESID 23 (M): 4.940 -0.370 -0.588 -2.205 -5.884 0.550 RESID 24 (E): -0.107 -0.325 -2.871 -0.662 -3.603 0.145 RESID 25 (K): 0.451 -0.118 -4.263 -1.690 -2.559 -0.375 RESID 26 (L): 2.456 0.053 -6.392 -2.367 -2.752 0.599 RESID 27 (K): 2.798 0.025 -1.000 -2.172 -2.791 0.552 RESID 28 (S): 1.417 0.089 5.428 -2.757 -3.595 -0.228 RESID 29 (G): -1.422 ----- 5.775 -2.553 ----- -0.181 RESID 30 (E): 2.313 -0.271 3.051 -0.783 -3.538 -0.034 RESID 31 (K): 1.877 -0.447 0.461 -1.095 -3.548 0.548 RESID 32 (F): -0.163 -0.556 0.200 -2.045 -2.019 -0.092 RESID 33 (G): -2.410 ----- 3.425 -2.639 ----- 0.460 RESID 34 (K): -0.313 -0.097 -1.418 -2.236 -1.919 -0.859 RESID 35 (L): 2.653 -0.824 -1.897 -0.934 -3.666 -0.033 RESID 36 (A): -2.333 -0.353 -2.167 -2.204 -3.582 0.323 RESID 37 (K): 2.082 -0.525 -1.517 -0.374 -2.413 -0.182 RESID 38 (E): -2.097 -0.343 -0.994 -0.654 -2.311 0.251 RESID 39 (L): -5.940 0.293 -0.400 -4.320 -0.610 0.091 RESID 40 (S): -3.753 0.223 1.511 -5.289 0.068 0.336 RESID 41 (I): -0.342 0.323 2.023 -3.055 -3.838 0.865 RESID 42 (D): -0.849 0.366 2.111 -4.930 -3.933 -0.316 RESID 43 (S): 0.377 -0.071 2.358 -2.379 -3.430 -0.446 RESID 44 (G): 0.957 ----- 6.186 -1.186 ----- 0.109 RESID 45 (S): -6.503 0.017 1.996 -2.687 -2.120 -0.565 RESID 46 (A): 7.433 -0.818 -3.231 -0.452 -2.859 0.793 RESID 47 (K): -4.065 -0.161 0.468 -2.508 -3.678 -0.514 RESID 48 (K): 1.324 0.060 1.862 -3.671 -3.454 -0.251 RESID 49 (N): -1.756 -0.057 4.409 -2.055 -4.139 -0.377 RESID 50 (G): 1.404 ----- 7.163 -3.279 ----- -0.290 RESID 51 (N): -1.419 0.187 3.941 0.181 -2.605 -1.050 RESID 52 (L): 6.373 0.024 -0.512 -3.816 -1.353 0.851 RESID 53 (G): 1.591 ----- 8.907 -3.693 ----- 0.689 RESID 54 (Y): -7.685 -0.048 -0.661 -2.156 -2.163 -0.131 RESID 55 (F): -3.639 -0.012 8.781 -2.771 -3.536 0.456 RESID 56 (T): 0.753 1.190 5.078 -3.233 -1.633 0.020 RESID 57 (K): 0.365 -0.319 -0.148 -1.612 -2.360 0.037 RESID 58 (G): 1.605 ----- 5.345 -2.845 ----- 1.692 RESID 59 (M): 0.547 -0.348 2.991 -0.299 -1.313 -0.604 RESID 60 (M): 0.931 -0.196 3.871 -4.918 -4.095 1.179 RESID 61 (V): -1.650 -0.320 0.219 -0.779 -4.019 -0.016 RESID 62 (K): 1.665 -0.015 ----- -1.925 -3.691 -0.140 RESID 63 (P): ----- 0.001 -0.527 -0.413 -1.253 ----- RESID 64 (F): -2.996 -0.781 4.395 -1.734 -2.521 -1.107 RESID 65 (E): 0.228 -0.096 -0.863 -1.379 -2.004 -0.061 RESID 66 (D): -2.387 0.065 -0.761 -2.891 -3.167 1.172 RESID 67 (A): -0.459 -0.234 -2.502 -0.313 -0.368 -0.514 RESID 68 (A): -0.584 -0.304 -1.994 -0.573 -4.213 1.926 RESID 69 (F): -2.137 -0.869 3.107 2.921 -4.182 1.336 RESID 70 (K): -3.432 0.102 1.031 -4.525 -1.055 -1.109 RESID 71 (L): 2.216 -0.466 -0.243 -1.603 -3.407 -0.441 RESID 72 (Q): 5.890 -0.214 3.477 -2.897 -4.802 0.886 RESID 73 (V): 0.930 -0.886 0.798 0.426 -2.922 0.309 RESID 74 (G): 1.561 ----- 8.294 -2.723 ----- 0.415 RESID 75 (E): 3.022 -0.500 6.234 -1.717 -4.468 0.047 RESID 76 (V): -1.119 0.407 1.714 -4.262 -1.953 -0.591 RESID 77 (S): 2.970 -0.279 7.025 -1.528 -2.736 0.660 RESID 78 (E): -1.901 -0.150 ----- 0.565 -4.636 -0.977 RESID 79 (P): ----- 0.217 1.936 -2.334 -2.418 ----- RESID 80 (I): 2.500 0.399 3.258 -5.032 -0.102 1.547 RESID 81 (K): -0.873 0.042 3.562 -4.183 -2.073 -0.159 RESID 82 (S): 4.081 0.111 5.508 -2.366 -0.473 1.493 RESID 83 (E): -1.328 0.048 0.964 -3.518 -2.816 0.908 RESID 84 (F): 0.542 -0.004 3.553 -2.489 -2.603 0.814 RESID 85 (G): 1.752 ----- 11.626 -2.602 ----- -0.116 RESID 86 (Y): -3.615 0.307 4.428 -3.927 0.080 1.062 RESID 87 (H): -3.373 0.353 ----- -4.394 -3.282 1.105 RESID 88 (I): -4.730 -0.449 3.660 0.019 0.757 0.909 RESID 89 (I): -0.814 0.241 6.210 -3.294 -0.104 0.268 RESID 90 (K): -1.309 0.067 4.008 -2.958 -3.261 0.794 RESID 91 (R): -0.514 0.618 4.025 -4.662 -3.387 -0.500 RESID 92 (F): 4.493 -0.063 3.073 -2.072 -1.361 1.030 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 88 Average Difference: -0.091 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 99 Average Difference: 0.038 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 4.310 ppm Count: 85 Average Difference: -2.240 +/- 3.705 ppm DATA CS_STAT_INFO CA RMS: 2.801 ppm Count: 91 Average Difference: 2.369 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 2.938 ppm Count: 83 Average Difference: 2.568 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 88 Average Difference: -0.172 +/- 0.677 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.657 -0.188 RESID 2 (P): CA 60.249 60.249 63.152 -2.903 RESID 2 (P): CB 29.536 29.536 31.966 -2.430 RESID 3 (S): N 116.356 116.356 117.935 -1.579 RESID 3 (S): HA 4.457 4.457 4.581 -0.124 RESID 3 (S): CA 55.255 55.255 57.530 -2.275 RESID 3 (S): CB 61.066 61.066 65.515 -4.449 RESID 3 (S): H 8.502 8.502 8.180 0.322 RESID 4 (N): N 120.863 120.863 121.649 -0.786 RESID 4 (N): HA 4.696 4.696 4.930 -0.234 RESID 4 (N): C 180.499 180.499 173.609 6.890 RESID 4 (N): CA 50.736 50.736 52.831 -2.095 RESID 4 (N): CB 35.801 35.801 38.907 -3.106 RESID 4 (N): H 8.463 8.463 8.579 -0.116 RESID 5 (K): N 119.444 119.444 119.051 0.393 RESID 5 (K): HA 5.096 5.096 5.116 -0.020 RESID 5 (K): C 179.306 179.306 174.761 4.545 RESID 5 (K): CA 51.949 51.949 54.980 -3.031 RESID 5 (K): CB 32.641 32.641 35.103 -2.462 RESID 5 (K): H 7.965 7.965 8.292 -0.327 RESID 6 (I): N 115.941 115.941 113.728 2.213 RESID 6 (I): HA 4.561 4.561 3.817 0.744 RESID 6 (I): C 183.130 183.130 174.266 8.864 RESID 6 (I): CA 56.718 56.718 59.249 -2.531 RESID 6 (I): CB 39.704 39.704 42.477 -2.772 RESID 6 (I): H 8.133 8.133 8.225 -0.092 RESID 7 (K): N 122.265 122.265 123.169 -0.904 RESID 7 (K): HA 4.755 4.755 4.712 0.043 RESID 7 (K): C 177.364 177.364 176.881 0.483 RESID 7 (K): CA 51.228 51.228 57.322 -6.094 RESID 7 (K): CB 31.186 31.186 33.319 -2.133 RESID 7 (K): H 8.155 8.155 8.293 -0.138 RESID 8 (C): N 118.452 118.452 119.782 -1.330 RESID 8 (C): HA 5.755 5.755 5.175 0.580 RESID 8 (C): C 181.803 181.803 172.510 9.293 RESID 8 (C): CA 53.600 53.600 57.675 -4.075 RESID 8 (C): CB 30.585 30.585 30.671 -0.086 RESID 8 (C): H 7.243 7.243 8.487 -1.244 RESID 9 (S): N 115.559 115.559 115.091 0.468 RESID 9 (S): HA 5.777 5.777 5.346 0.431 RESID 9 (S): C 181.609 181.609 173.470 8.139 RESID 9 (S): CA 53.256 53.256 56.668 -3.412 RESID 9 (S): CB 64.431 64.431 65.692 -1.262 RESID 9 (S): H 9.148 9.148 8.494 0.654 RESID 10 (H): N 119.227 119.227 113.294 5.933 RESID 10 (H): HA 6.491 6.491 5.256 1.235 RESID 10 (H): CA 51.244 51.244 55.963 -4.719 RESID 10 (H): CB 34.648 34.648 32.138 2.510 RESID 10 (H): H 9.626 9.626 8.913 0.713 RESID 11 (I): N 121.859 121.859 121.409 0.450 RESID 11 (I): HA 3.408 3.408 4.255 -0.847 RESID 11 (I): C 182.235 182.235 174.071 8.164 RESID 11 (I): CA 58.608 58.608 60.155 -1.547 RESID 11 (I): CB 38.557 38.557 41.570 -3.013 RESID 11 (I): H 8.978 8.978 8.888 0.090 RESID 12 (L): N 128.789 128.789 128.457 0.332 RESID 12 (L): HA 5.048 5.048 5.410 -0.362 RESID 12 (L): C 180.111 180.111 176.509 3.602 RESID 12 (L): CA 49.529 49.529 53.009 -3.480 RESID 12 (L): CB 42.274 42.274 43.382 -1.108 RESID 12 (L): H 7.659 7.659 8.038 -0.379 RESID 13 (V): N 117.652 117.652 117.185 0.467 RESID 13 (V): HA 4.923 4.923 4.792 0.131 RESID 13 (V): C 178.956 178.956 175.018 3.938 RESID 13 (V): CA 56.356 56.356 59.693 -3.337 RESID 13 (V): CB 32.245 32.245 34.883 -2.638 RESID 13 (V): H 8.916 8.916 7.868 1.048 RESID 14 (S): N 115.236 115.236 114.429 0.807 RESID 14 (S): HA 4.591 4.591 4.698 -0.107 RESID 14 (S): C 179.440 179.440 174.036 5.404 RESID 14 (S): CA 58.302 58.302 58.456 -0.154 RESID 14 (S): CB 61.585 61.585 63.883 -2.298 RESID 14 (S): H 8.799 8.799 8.489 0.310 RESID 15 (K): N 117.100 117.100 119.215 -2.115 RESID 15 (K): HA 4.813 4.813 4.971 -0.158 RESID 15 (K): C 178.183 178.183 175.530 2.653 RESID 15 (K): CA 51.798 51.798 55.337 -3.539 RESID 15 (K): CB 32.956 32.956 33.909 -0.953 RESID 15 (K): H 7.749 7.749 7.506 0.243 RESID 16 (Q): N 126.339 126.339 122.680 3.659 RESID 16 (Q): HA 2.545 2.545 3.474 -0.929 RESID 16 (Q): C 176.604 176.604 177.710 -1.106 RESID 16 (Q): CA 56.439 56.439 59.068 -2.629 RESID 16 (Q): CB 24.764 24.764 28.326 -3.562 RESID 16 (Q): H 8.810 8.810 9.181 -0.371 RESID 17 (S): N 112.691 112.691 113.481 -0.790 RESID 17 (S): HA 3.841 3.841 4.202 -0.361 RESID 17 (S): C 176.880 176.880 175.316 1.564 RESID 17 (S): CA 58.169 58.169 60.607 -2.438 RESID 17 (S): CB 58.144 58.144 62.697 -4.553 RESID 17 (S): H 8.637 8.637 8.543 0.094 RESID 18 (E): N 122.640 122.640 120.612 2.028 RESID 18 (E): HA 4.044 4.044 4.225 -0.181 RESID 18 (E): C 176.035 176.035 177.748 -1.713 RESID 18 (E): CA 55.051 55.051 58.124 -3.073 RESID 18 (E): CB 26.903 26.903 30.382 -3.479 RESID 18 (E): H 6.560 6.560 7.603 -1.043 RESID 19 (A): N 122.963 122.963 122.654 0.309 RESID 19 (A): HA 3.805 3.805 4.103 -0.298 RESID 19 (A): C 175.728 175.728 179.682 -3.954 RESID 19 (A): CA 51.950 51.950 54.974 -3.024 RESID 19 (A): CB 14.490 14.490 18.737 -4.247 RESID 19 (A): H 7.435 7.435 7.597 -0.162 RESID 20 (L): N 117.683 117.683 117.136 0.547 RESID 20 (L): HA 3.901 3.901 4.259 -0.358 RESID 20 (L): C 174.983 174.983 177.413 -2.430 RESID 20 (L): CA 55.009 55.009 55.247 -0.238 RESID 20 (L): CB 38.841 38.841 41.971 -3.130 RESID 20 (L): H 8.204 8.204 8.215 -0.011 RESID 21 (A): N 122.191 122.191 121.826 0.365 RESID 21 (A): HA 4.144 4.144 4.129 0.015 RESID 21 (A): C 173.510 173.510 178.781 -5.271 RESID 21 (A): CA 52.086 52.086 54.603 -2.517 RESID 21 (A): CB 14.862 14.862 19.160 -4.298 RESID 21 (A): H 7.432 7.432 7.578 -0.146 RESID 22 (I): N 120.079 120.079 119.397 0.682 RESID 22 (I): HA 3.403 3.403 3.649 -0.246 RESID 22 (I): C 177.128 177.128 177.516 -0.388 RESID 22 (I): CA 62.278 62.278 64.991 -2.713 RESID 22 (I): CB 34.307 34.307 37.903 -3.596 RESID 22 (I): H 7.649 7.649 7.508 0.141 RESID 23 (M): N 118.682 118.682 115.045 3.637 RESID 23 (M): HA 4.260 4.260 4.421 -0.161 RESID 23 (M): C 175.086 175.086 176.734 -1.648 RESID 23 (M): CA 54.737 54.737 57.584 -2.847 RESID 23 (M): CB 27.240 27.240 32.025 -4.785 RESID 23 (M): H 8.008 8.008 8.045 -0.037 RESID 24 (E): N 118.261 118.261 120.419 -2.158 RESID 24 (E): HA 4.005 4.005 4.276 -0.271 RESID 24 (E): C 175.157 175.157 179.184 -4.027 RESID 24 (E): CA 56.463 56.463 58.032 -1.569 RESID 24 (E): CB 26.251 26.251 29.951 -3.700 RESID 24 (E): H 7.527 7.527 7.810 -0.283 RESID 25 (K): N 121.138 121.138 120.085 1.053 RESID 25 (K): HA 4.009 4.009 4.079 -0.070 RESID 25 (K): C 174.603 174.603 178.525 -3.922 RESID 25 (K): CA 56.861 56.861 58.867 -2.006 RESID 25 (K): CB 29.809 29.809 32.503 -2.694 RESID 25 (K): H 7.645 7.645 8.488 -0.843 RESID 26 (L): N 121.410 121.410 116.988 4.422 RESID 26 (L): HA 4.181 4.181 4.568 -0.387 RESID 26 (L): C 172.921 172.921 177.443 -4.522 RESID 26 (L): CA 54.907 54.907 53.917 0.990 RESID 26 (L): CB 38.505 38.505 40.926 -2.421 RESID 26 (L): H 8.617 8.617 7.476 1.141 RESID 27 (K): N 121.975 121.975 121.571 0.404 RESID 27 (K): HA 4.023 4.023 4.017 0.006 RESID 27 (K): C 176.493 176.493 177.319 -0.826 RESID 27 (K): CA 56.612 56.612 58.907 -2.295 RESID 27 (K): CB 29.258 29.258 32.291 -3.033 RESID 27 (K): H 8.239 8.239 8.008 0.231 RESID 28 (S): N 113.123 113.123 112.199 0.924 RESID 28 (S): HA 4.472 4.472 4.486 -0.014 RESID 28 (S): C 180.378 180.378 174.000 6.378 RESID 28 (S): CA 56.232 56.232 58.344 -2.112 RESID 28 (S): CB 60.798 60.798 64.655 -3.857 RESID 28 (S): H 7.620 7.620 8.102 -0.482 RESID 29 (G): N 107.497 107.497 109.493 -1.996 RESID 29 (G): C 179.552 179.552 174.973 4.579 RESID 29 (G): CA 42.048 42.048 44.870 -2.822 RESID 29 (G): H 7.667 7.667 8.007 -0.340 RESID 30 (E): N 121.320 121.320 119.515 1.805 RESID 30 (E): HA 4.223 4.223 4.197 0.026 RESID 30 (E): C 178.900 178.900 177.089 1.811 RESID 30 (E): CA 54.202 54.202 57.723 -3.521 RESID 30 (E): CB 27.081 27.081 30.180 -3.099 RESID 30 (E): H 7.690 7.690 8.660 -0.970 RESID 31 (K): N 122.239 122.239 116.808 5.431 RESID 31 (K): HA 4.231 4.231 4.441 -0.210 RESID 31 (K): C 177.152 177.152 175.971 1.181 RESID 31 (K): CA 53.334 53.334 55.865 -2.531 RESID 31 (K): CB 30.136 30.136 33.197 -3.061 RESID 31 (K): H 8.793 8.793 7.638 1.155 RESID 32 (F): N 126.167 126.167 124.377 1.790 RESID 32 (F): HA 3.635 3.635 4.253 -0.618 RESID 32 (F): C 177.437 177.437 176.458 0.979 RESID 32 (F): CA 60.082 60.082 61.305 -1.223 RESID 32 (F): CB 37.526 37.526 39.664 -2.138 RESID 32 (F): H 9.002 9.002 8.794 0.208 RESID 33 (G): N 103.648 103.648 106.017 -2.369 RESID 33 (G): C 179.280 179.280 175.774 3.506 RESID 33 (G): CA 44.159 44.159 46.654 -2.495 RESID 33 (G): H 9.168 9.168 8.649 0.519 RESID 34 (K): N 120.972 120.972 121.041 -0.069 RESID 34 (K): HA 3.970 3.970 4.140 -0.170 RESID 34 (K): C 176.326 176.326 177.486 -1.160 RESID 34 (K): CA 56.242 56.242 58.236 -1.994 RESID 34 (K): CB 30.335 30.335 32.404 -2.069 RESID 34 (K): H 6.642 6.642 7.801 -1.159 RESID 35 (L): N 118.154 118.154 116.686 1.468 RESID 35 (L): HA 3.903 3.903 4.460 -0.557 RESID 35 (L): C 175.872 175.872 177.779 -1.907 RESID 35 (L): CA 54.492 54.492 55.732 -1.240 RESID 35 (L): CB 38.770 38.770 42.691 -3.921 RESID 35 (L): H 7.425 7.425 7.518 -0.093 RESID 36 (A): N 120.438 120.438 122.691 -2.253 RESID 36 (A): HA 3.690 3.690 3.998 -0.308 RESID 36 (A): C 176.117 176.117 178.771 -2.654 RESID 36 (A): CA 52.574 52.574 54.824 -2.250 RESID 36 (A): CB 14.731 14.731 18.321 -3.590 RESID 36 (A): H 8.229 8.229 7.994 0.235 RESID 37 (K): N 116.463 116.463 115.209 1.254 RESID 37 (K): HA 4.047 4.047 4.435 -0.388 RESID 37 (K): C 175.232 175.232 176.651 -1.419 RESID 37 (K): CA 56.418 56.418 57.643 -1.225 RESID 37 (K): CB 29.957 29.957 32.719 -2.763 RESID 37 (K): H 7.568 7.568 7.873 -0.305 RESID 38 (E): N 115.319 115.319 117.257 -1.938 RESID 38 (E): HA 4.034 4.034 4.379 -0.345 RESID 38 (E): C 176.423 176.423 177.457 -1.034 RESID 38 (E): CA 55.769 55.769 56.775 -1.006 RESID 38 (E): CB 28.289 28.289 31.047 -2.758 RESID 38 (E): H 7.766 7.766 7.390 0.376 RESID 39 (L): N 114.689 114.689 120.106 -5.417 RESID 39 (L): HA 4.495 4.495 4.063 0.432 RESID 39 (L): C 177.452 177.452 177.928 -0.476 RESID 39 (L): CA 52.045 52.045 56.871 -4.826 RESID 39 (L): CB 41.820 41.820 42.366 -0.546 RESID 39 (L): H 8.214 8.214 7.978 0.236 RESID 40 (S): N 110.112 110.112 112.865 -2.753 RESID 40 (S): HA 4.617 4.617 4.374 0.243 RESID 40 (S): C 177.179 177.179 175.671 1.508 RESID 40 (S): CA 54.102 54.102 59.329 -5.227 RESID 40 (S): CB 62.559 62.559 63.163 -0.604 RESID 40 (S): H 7.848 7.848 7.543 0.305 RESID 41 (I): N 119.941 119.941 120.908 -0.967 RESID 41 (I): HA 4.370 4.370 4.084 0.286 RESID 41 (I): C 178.010 178.010 175.882 2.128 RESID 41 (I): CA 58.878 58.878 61.475 -2.597 RESID 41 (I): CB 34.345 34.345 38.348 -4.003 RESID 41 (I): H 9.126 9.126 8.073 1.053 RESID 42 (D): N 120.547 120.547 121.304 -0.757 RESID 42 (D): HA 4.833 4.833 4.493 0.340 RESID 42 (D): C 179.215 179.215 177.150 2.065 RESID 42 (D): CA 49.318 49.318 53.880 -4.562 RESID 42 (D): CB 37.216 37.216 41.298 -4.082 RESID 42 (D): H 7.476 7.476 7.852 -0.376 RESID 43 (S): N 122.805 122.805 123.723 -0.918 RESID 43 (S): HA 4.115 4.115 4.200 -0.085 RESID 43 (S): C 178.349 178.349 176.230 2.119 RESID 43 (S): CA 58.425 58.425 60.499 -2.074 RESID 43 (S): CB 59.904 59.904 63.102 -3.198 RESID 43 (S): H 8.215 8.215 8.495 -0.280 RESID 44 (G): N 107.974 107.974 108.323 -0.349 RESID 44 (G): C 179.677 179.677 173.040 6.637 RESID 44 (G): CA 43.811 43.811 44.862 -1.051 RESID 44 (G): H 8.384 8.384 8.374 0.010 RESID 45 (S): N 110.539 110.539 115.968 -5.429 RESID 45 (S): HA 4.493 4.493 4.507 -0.014 RESID 45 (S): C 176.530 176.530 174.309 2.221 RESID 45 (S): CA 56.718 56.718 59.405 -2.687 RESID 45 (S): CB 62.291 62.291 63.210 -0.919 RESID 45 (S): H 7.177 7.177 7.711 -0.534 RESID 46 (A): N 132.579 132.579 125.724 6.855 RESID 46 (A): HA 3.738 3.738 4.547 -0.809 RESID 46 (A): C 175.404 175.404 179.203 -3.799 RESID 46 (A): CA 54.187 54.187 54.690 -0.502 RESID 46 (A): CB 15.937 15.937 18.546 -2.609 RESID 46 (A): H 8.726 8.726 8.060 0.666 RESID 47 (K): N 111.990 111.990 116.601 -4.611 RESID 47 (K): HA 4.107 4.107 4.298 -0.191 RESID 47 (K): C 177.450 177.450 177.032 0.418 RESID 47 (K): CA 55.109 55.109 57.413 -2.304 RESID 47 (K): CB 28.849 28.849 32.844 -3.995 RESID 47 (K): H 7.668 7.668 8.171 -0.503 RESID 48 (K): N 118.900 118.900 117.315 1.585 RESID 48 (K): HA 4.603 4.603 4.554 0.049 RESID 48 (K): C 177.786 177.786 175.617 2.169 RESID 48 (K): CA 51.514 51.514 54.949 -3.435 RESID 48 (K): CB 28.458 28.458 31.819 -3.361 RESID 48 (K): H 7.382 7.382 7.531 -0.149 RESID 49 (N): N 115.995 115.995 117.735 -1.740 RESID 49 (N): HA 4.258 4.258 4.313 -0.055 RESID 49 (N): C 180.354 180.354 175.845 4.509 RESID 49 (N): CA 52.414 52.414 54.566 -2.152 RESID 49 (N): CB 33.322 33.322 37.493 -4.171 RESID 49 (N): H 8.021 8.021 8.289 -0.268 RESID 50 (G): N 104.621 104.621 102.068 2.553 RESID 50 (G): C 180.665 180.665 173.340 7.325 RESID 50 (G): CA 42.533 42.533 45.882 -3.349 RESID 50 (G): H 8.512 8.512 8.849 -0.337 RESID 51 (N): N 118.054 118.054 118.367 -0.313 RESID 51 (N): HA 4.799 4.799 4.583 0.216 RESID 51 (N): C 179.848 179.848 175.552 4.296 RESID 51 (N): CA 52.093 52.093 51.796 0.297 RESID 51 (N): CB 35.797 35.797 38.343 -2.546 RESID 51 (N): H 7.146 7.146 8.012 -0.866 RESID 52 (L): N 126.673 126.673 119.601 7.072 RESID 52 (L): HA 4.320 4.320 4.287 0.033 RESID 52 (L): C 176.682 176.682 177.747 -1.065 RESID 52 (L): CA 51.441 51.441 55.211 -3.770 RESID 52 (L): CB 40.462 40.462 41.600 -1.138 RESID 52 (L): H 8.607 8.607 7.773 0.834 RESID 53 (G): N 108.525 108.525 106.947 1.578 RESID 53 (G): C 182.708 182.708 173.843 8.865 RESID 53 (G): CA 41.602 41.602 45.350 -3.748 RESID 53 (G): H 8.121 8.121 7.440 0.681 RESID 54 (Y): N 114.992 114.992 122.749 -7.757 RESID 54 (Y): HA 5.182 5.182 5.186 -0.004 RESID 54 (Y): C 176.195 176.195 176.864 -0.669 RESID 54 (Y): CA 55.026 55.026 57.191 -2.165 RESID 54 (Y): CB 37.395 37.395 39.371 -1.976 RESID 54 (Y): H 8.187 8.187 8.317 -0.130 RESID 55 (F): N 118.041 118.041 123.225 -5.184 RESID 55 (F): HA 5.103 5.103 5.101 0.002 RESID 55 (F): C 181.875 181.875 173.260 8.615 RESID 55 (F): CA 52.925 52.925 56.175 -3.250 RESID 55 (F): CB 38.167 38.167 42.252 -4.085 RESID 55 (F): H 9.093 9.093 8.782 0.311 RESID 56 (T): N 109.577 109.577 108.436 1.141 RESID 56 (T): HA 5.267 5.267 4.030 1.237 RESID 56 (T): C 178.403 178.403 173.383 5.020 RESID 56 (T): CA 56.522 56.522 59.660 -3.138 RESID 56 (T): CB 69.673 69.673 71.546 -1.873 RESID 56 (T): H 7.949 7.949 7.891 0.058 RESID 57 (K): N 121.639 121.639 121.783 -0.144 RESID 57 (K): HA 3.995 3.995 4.368 -0.373 RESID 57 (K): C 176.706 176.706 176.736 -0.030 RESID 57 (K): CA 55.695 55.695 57.030 -1.335 RESID 57 (K): CB 29.384 29.384 31.856 -2.472 RESID 57 (K): H 8.703 8.703 8.652 0.051 RESID 58 (G): N 114.416 114.416 112.643 1.773 RESID 58 (G): C 180.079 180.079 174.837 5.242 RESID 58 (G): CA 42.359 42.359 45.169 -2.810 RESID 58 (G): H 10.495 10.495 8.992 1.503 RESID 59 (M): N 118.231 118.231 118.374 -0.143 RESID 59 (M): HA 4.366 4.366 4.685 -0.319 RESID 59 (M): C 178.798 178.798 175.870 2.928 RESID 59 (M): CA 55.129 55.129 55.532 -0.403 RESID 59 (M): CB 32.196 32.196 33.316 -1.121 RESID 59 (M): H 7.681 7.681 8.088 -0.407 RESID 60 (M): N 118.667 118.667 117.818 0.849 RESID 60 (M): HA 4.629 4.629 4.842 -0.213 RESID 60 (M): C 178.834 178.834 174.985 3.849 RESID 60 (M): CA 49.108 49.108 53.889 -4.781 RESID 60 (M): CB 30.952 30.952 35.121 -4.169 RESID 60 (M): H 8.905 8.905 7.841 1.064 RESID 61 (V): N 114.198 114.198 115.944 -1.746 RESID 61 (V): HA 4.156 4.156 4.548 -0.392 RESID 61 (V): C 176.731 176.731 176.539 0.192 RESID 61 (V): CA 59.365 59.365 59.604 -0.239 RESID 61 (V): CB 29.681 29.681 33.975 -4.294 RESID 61 (V): H 8.062 8.062 8.006 0.056 RESID 62 (K): N 124.862 124.862 122.414 2.448 RESID 62 (K): HA 4.149 4.149 4.222 -0.073 RESID 62 (K): CA 58.246 58.246 60.038 -1.792 RESID 62 (K): CB 27.150 27.150 30.875 -3.725 RESID 62 (K): H 8.736 8.736 8.861 -0.125 RESID 63 (P): HA 4.398 4.398 4.355 0.043 RESID 63 (P): C 174.841 174.841 175.451 -0.610 RESID 63 (P): CA 62.928 62.928 63.513 -0.585 RESID 63 (P): CB 28.227 28.227 29.777 -1.550 RESID 64 (F): N 115.340 115.340 118.336 -2.996 RESID 64 (F): HA 3.634 3.634 4.501 -0.867 RESID 64 (F): C 178.782 178.782 175.166 3.616 RESID 64 (F): CA 57.693 57.693 58.934 -1.241 RESID 64 (F): CB 37.274 37.274 40.407 -3.133 RESID 64 (F): H 6.870 6.870 8.021 -1.151 RESID 65 (E): N 120.356 120.356 121.901 -1.545 RESID 65 (E): HA 3.952 3.952 3.995 -0.043 RESID 65 (E): C 177.209 177.209 178.029 -0.820 RESID 65 (E): CA 57.784 57.784 60.238 -2.454 RESID 65 (E): CB 28.089 28.089 29.750 -1.661 RESID 65 (E): H 8.429 8.429 8.591 -0.162 RESID 66 (D): N 117.560 117.560 119.163 -1.603 RESID 66 (D): HA 4.303 4.303 4.280 0.023 RESID 66 (D): C 176.337 176.337 176.163 0.174 RESID 66 (D): CA 54.027 54.027 56.383 -2.356 RESID 66 (D): CB 37.522 37.522 40.781 -3.259 RESID 66 (D): H 8.925 8.925 7.783 1.142 RESID 67 (A): N 117.959 117.959 119.819 -1.860 RESID 67 (A): HA 4.125 4.125 4.370 -0.245 RESID 67 (A): C 174.155 174.155 176.127 -1.972 RESID 67 (A): CA 51.107 51.107 51.181 -0.074 RESID 67 (A): CB 17.222 17.222 18.674 -1.452 RESID 67 (A): H 6.805 6.805 7.029 -0.224 RESID 68 (A): N 120.884 120.884 120.678 0.206 RESID 68 (A): HA 3.673 3.673 4.082 -0.409 RESID 68 (A): C 175.535 175.535 176.467 -0.932 RESID 68 (A): CA 52.324 52.324 52.335 -0.011 RESID 68 (A): CB 15.955 15.955 20.608 -4.653 RESID 68 (A): H 8.836 8.836 6.930 1.906 RESID 69 (F): N 110.173 110.173 112.232 -2.059 RESID 69 (F): HA 4.002 4.002 4.852 -0.850 RESID 69 (F): C 178.751 178.751 175.561 3.190 RESID 69 (F): CA 58.480 58.480 55.874 2.606 RESID 69 (F): CB 34.828 34.828 39.656 -4.828 RESID 69 (F): H 8.087 8.087 6.721 1.366 RESID 70 (K): N 116.963 116.963 120.043 -3.080 RESID 70 (K): HA 4.378 4.378 4.493 -0.115 RESID 70 (K): C 177.534 177.534 175.988 1.546 RESID 70 (K): CA 53.602 53.602 56.883 -3.281 RESID 70 (K): CB 31.105 31.105 31.977 -0.872 RESID 70 (K): H 6.997 6.997 8.373 -1.376 RESID 71 (L): N 118.952 118.952 118.792 0.160 RESID 71 (L): HA 4.194 4.194 4.575 -0.381 RESID 71 (L): C 176.388 176.388 175.959 0.429 RESID 71 (L): CA 51.970 51.970 53.058 -1.088 RESID 71 (L): CB 39.942 39.942 43.303 -3.361 RESID 71 (L): H 6.933 6.933 7.331 -0.398 RESID 72 (Q): N 121.738 121.738 118.557 3.181 RESID 72 (Q): HA 4.320 4.320 4.454 -0.134 RESID 72 (Q): C 177.973 177.973 175.916 2.057 RESID 72 (Q): CA 51.222 51.222 54.540 -3.318 RESID 72 (Q): CB 26.606 26.606 31.026 -4.420 RESID 72 (Q): H 9.040 9.040 8.530 0.510 RESID 73 (V): N 122.076 122.076 121.544 0.532 RESID 73 (V): HA 2.831 2.831 3.753 -0.922 RESID 73 (V): C 177.702 177.702 176.343 1.359 RESID 73 (V): CA 64.398 64.398 64.432 -0.034 RESID 73 (V): CB 27.458 27.458 30.124 -2.666 RESID 73 (V): H 8.759 8.759 8.502 0.257 RESID 74 (G): N 117.298 117.298 115.534 1.764 RESID 74 (G): C 181.597 181.597 173.461 8.136 RESID 74 (G): CA 41.859 41.859 44.526 -2.667 RESID 74 (G): H 8.626 8.626 8.418 0.208 RESID 75 (E): N 122.135 122.135 120.366 1.769 RESID 75 (E): HA 4.136 4.136 4.663 -0.527 RESID 75 (E): C 180.891 180.891 175.354 5.537 RESID 75 (E): CA 53.363 53.363 55.044 -1.681 RESID 75 (E): CB 29.409 29.409 32.551 -3.142 RESID 75 (E): H 7.877 7.877 8.020 -0.143 RESID 76 (V): N 121.950 121.950 124.809 -2.859 RESID 76 (V): HA 4.940 4.940 4.376 0.564 RESID 76 (V): C 177.920 177.920 176.312 1.608 RESID 76 (V): CA 56.931 56.931 61.508 -4.577 RESID 76 (V): CB 31.041 31.041 32.346 -1.305 RESID 76 (V): H 7.877 7.877 8.520 -0.643 RESID 77 (S): N 125.434 125.434 121.868 3.566 RESID 77 (S): HA 4.275 4.275 4.433 -0.158 RESID 77 (S): C 181.544 181.544 174.264 7.280 RESID 77 (S): CA 56.028 56.028 58.636 -2.608 RESID 77 (S): CB 62.729 62.729 64.542 -1.813 RESID 77 (S): H 9.611 9.611 8.830 0.781 RESID 78 (E): N 114.680 114.680 118.628 -3.948 RESID 78 (E): HA 4.611 4.611 4.699 -0.088 RESID 78 (E): CA 52.746 52.746 53.093 -0.347 RESID 78 (E): CB 25.504 25.504 29.528 -4.024 RESID 78 (E): H 7.589 7.589 8.573 -0.984 RESID 79 (P): HA 4.730 4.730 4.521 0.209 RESID 79 (P): C 177.642 177.642 175.775 1.867 RESID 79 (P): CA 60.478 60.478 62.888 -2.410 RESID 79 (P): CB 28.300 28.300 30.795 -2.495 RESID 80 (I): N 127.418 127.418 125.025 2.393 RESID 80 (I): HA 4.500 4.500 4.096 0.404 RESID 80 (I): C 179.315 179.315 175.999 3.316 RESID 80 (I): CA 54.708 54.708 59.797 -5.088 RESID 80 (I): CB 37.118 37.118 37.175 -0.057 RESID 80 (I): H 9.614 9.614 8.072 1.542 RESID 81 (K): N 129.156 129.156 130.815 -1.659 RESID 81 (K): HA 4.276 4.276 4.073 0.203 RESID 81 (K): C 179.186 179.186 175.851 3.335 RESID 81 (K): CA 52.880 52.880 56.750 -3.870 RESID 81 (K): CB 30.805 30.805 32.048 -1.243 RESID 81 (K): H 8.637 8.637 8.709 -0.072 RESID 82 (S): N 125.346 125.346 121.776 3.570 RESID 82 (S): HA 4.836 4.836 4.870 -0.034 RESID 82 (S): C 179.369 179.369 174.604 4.765 RESID 82 (S): CA 53.893 53.893 56.419 -2.526 RESID 82 (S): CB 64.579 64.579 65.869 -1.290 RESID 82 (S): H 9.532 9.532 8.240 1.292 RESID 83 (E): N 118.760 118.760 119.060 -0.300 RESID 83 (E): HA 4.048 4.048 3.958 0.090 RESID 83 (E): C 177.803 177.803 176.572 1.231 RESID 83 (E): CA 55.358 55.358 58.337 -2.979 RESID 83 (E): CB 26.345 26.345 29.011 -2.666 RESID 83 (E): H 9.535 9.535 8.696 0.839 RESID 84 (F): N 118.360 118.360 118.456 -0.096 RESID 84 (F): HA 4.528 4.528 4.520 0.008 RESID 84 (F): C 179.367 179.367 175.798 3.569 RESID 84 (F): CA 55.118 55.118 58.321 -3.203 RESID 84 (F): CB 37.036 37.036 40.043 -3.007 RESID 84 (F): H 8.803 8.803 7.445 1.358 RESID 85 (G): N 107.365 107.365 105.819 1.546 RESID 85 (G): C 184.805 184.805 173.064 11.741 RESID 85 (G): CA 41.678 41.678 44.279 -2.601 RESID 85 (G): H 7.323 7.323 7.216 0.107 RESID 86 (Y): N 119.303 119.303 122.887 -3.584 RESID 86 (Y): HA 4.995 4.995 4.715 0.280 RESID 86 (Y): C 180.178 180.178 175.876 4.302 RESID 86 (Y): CA 54.376 54.376 58.601 -4.225 RESID 86 (Y): CB 38.443 38.443 38.330 0.113 RESID 86 (Y): H 8.990 8.990 7.983 1.007 RESID 87 (H): N 120.588 120.588 123.998 -3.410 RESID 87 (H): HA 5.531 5.531 5.231 0.300 RESID 87 (H): CA 51.473 51.473 55.736 -4.263 RESID 87 (H): CB 28.179 28.179 31.667 -3.488 RESID 87 (H): H 9.791 9.791 8.682 1.109 RESID 88 (I): N 122.986 122.986 127.433 -4.447 RESID 88 (I): HA 4.045 4.045 4.477 -0.432 RESID 88 (I): C 179.375 179.375 175.482 3.893 RESID 88 (I): CA 59.223 59.223 58.822 0.401 RESID 88 (I): CB 37.353 37.353 36.648 0.705 RESID 88 (I): H 9.161 9.161 8.305 0.856 RESID 89 (I): N 128.220 128.220 128.531 -0.311 RESID 89 (I): HA 4.781 4.781 4.447 0.334 RESID 89 (I): C 181.174 181.174 175.163 6.011 RESID 89 (I): CA 57.728 57.728 61.045 -3.317 RESID 89 (I): CB 38.596 38.596 38.840 -0.244 RESID 89 (I): H 8.568 8.568 8.100 0.468 RESID 90 (K): N 125.284 125.284 127.196 -1.912 RESID 90 (K): HA 5.164 5.164 5.001 0.163 RESID 90 (K): C 179.565 179.565 175.614 3.951 RESID 90 (K): CA 51.371 51.371 54.105 -2.734 RESID 90 (K): CB 32.655 32.655 35.498 -2.843 RESID 90 (K): H 8.580 8.580 8.521 0.059 RESID 91 (R): N 126.331 126.331 127.135 -0.804 RESID 91 (R): HA 5.017 5.017 4.432 0.585 RESID 91 (R): C 179.376 179.376 175.447 3.929 RESID 91 (R): CA 52.913 52.913 57.569 -4.656 RESID 91 (R): CB 27.562 27.562 30.989 -3.427 RESID 91 (R): H 7.641 7.641 8.176 -0.535 RESID 92 (F): N 127.260 127.260 123.627 3.633 RESID 92 (F): HA 4.506 4.506 4.613 -0.107 RESID 92 (F): C 179.492 179.492 176.587 2.905 RESID 92 (F): CA 56.238 56.238 58.063 -1.825 RESID 92 (F): CB 39.606 39.606 40.995 -1.389 RESID 92 (F): H 9.044 9.044 8.152 0.892 N HA C CA CB H RESID 3 (S): -1.579 -0.124 ----- -2.275 -4.449 0.322 RESID 4 (N): -0.786 -0.234 6.890 -2.095 -3.106 -0.116 RESID 5 (K): 0.393 -0.020 4.545 -3.031 -2.462 -0.327 RESID 6 (I): 2.213 0.744 8.864 -2.531 -2.772 -0.092 RESID 7 (K): -0.904 0.043 0.483 -6.094 -2.133 -0.138 RESID 8 (C): -1.330 0.580 9.293 -4.075 -0.086 -1.244 RESID 9 (S): 0.468 0.431 8.139 -3.412 -1.262 0.654 RESID 10 (H): 5.933 1.235 ----- -4.719 2.510 0.713 RESID 11 (I): 0.450 -0.847 8.164 -1.547 -3.013 0.090 RESID 12 (L): 0.332 -0.362 3.602 -3.480 -1.108 -0.379 RESID 13 (V): 0.467 0.131 3.938 -3.337 -2.638 1.048 RESID 14 (S): 0.807 -0.107 5.404 -0.154 -2.298 0.310 RESID 15 (K): -2.115 -0.158 2.653 -3.539 -0.953 0.243 RESID 16 (Q): 3.659 -0.929 -1.106 -2.629 -3.562 -0.371 RESID 17 (S): -0.790 -0.361 1.564 -2.438 -4.553 0.094 RESID 18 (E): 2.028 -0.181 -1.713 -3.073 -3.479 -1.043 RESID 19 (A): 0.309 -0.298 -3.954 -3.024 -4.247 -0.162 RESID 20 (L): 0.547 -0.358 -2.430 -0.238 -3.130 -0.011 RESID 21 (A): 0.365 0.015 -5.271 -2.517 -4.298 -0.146 RESID 22 (I): 0.682 -0.246 -0.388 -2.713 -3.596 0.141 RESID 23 (M): 3.637 -0.161 -1.648 -2.847 -4.785 -0.037 RESID 24 (E): -2.158 -0.271 -4.027 -1.569 -3.700 -0.283 RESID 25 (K): 1.053 -0.070 -3.922 -2.006 -2.694 -0.843 RESID 26 (L): 4.422 -0.387 -4.522 0.990 -2.421 1.141 RESID 27 (K): 0.404 0.006 -0.826 -2.295 -3.033 0.231 RESID 28 (S): 0.924 -0.014 6.378 -2.112 -3.857 -0.482 RESID 29 (G): -1.996 ----- 4.579 -2.822 ----- -0.340 RESID 30 (E): 1.805 0.026 1.811 -3.521 -3.099 -0.970 RESID 31 (K): 5.431 -0.210 1.181 -2.531 -3.061 1.155 RESID 32 (F): 1.790 -0.618 0.979 -1.223 -2.138 0.208 RESID 33 (G): -2.369 ----- 3.506 -2.495 ----- 0.519 RESID 34 (K): -0.069 -0.170 -1.160 -1.994 -2.069 -1.159 RESID 35 (L): 1.468 -0.557 -1.907 -1.240 -3.921 -0.093 RESID 36 (A): -2.253 -0.308 -2.654 -2.250 -3.590 0.235 RESID 37 (K): 1.254 -0.388 -1.419 -1.225 -2.763 -0.305 RESID 38 (E): -1.938 -0.345 -1.034 -1.006 -2.758 0.376 RESID 39 (L): -5.417 0.432 -0.476 -4.826 -0.546 0.236 RESID 40 (S): -2.753 0.243 1.508 -5.227 -0.604 0.305 RESID 41 (I): -0.967 0.286 2.128 -2.597 -4.003 1.053 RESID 42 (D): -0.757 0.340 2.065 -4.562 -4.082 -0.376 RESID 43 (S): -0.918 -0.085 2.119 -2.074 -3.198 -0.280 RESID 44 (G): -0.349 ----- 6.637 -1.051 ----- 0.010 RESID 45 (S): -5.429 -0.014 2.221 -2.687 -0.919 -0.534 RESID 46 (A): 6.855 -0.809 -3.799 -0.502 -2.609 0.666 RESID 47 (K): -4.611 -0.191 0.418 -2.304 -3.995 -0.503 RESID 48 (K): 1.585 0.049 2.169 -3.435 -3.361 -0.149 RESID 49 (N): -1.740 -0.055 4.509 -2.152 -4.171 -0.268 RESID 50 (G): 2.553 ----- 7.325 -3.349 ----- -0.337 RESID 51 (N): -0.313 0.216 4.296 0.297 -2.546 -0.866 RESID 52 (L): 7.072 0.033 -1.065 -3.770 -1.138 0.834 RESID 53 (G): 1.578 ----- 8.865 -3.748 ----- 0.681 RESID 54 (Y): -7.757 -0.004 -0.669 -2.165 -1.976 -0.130 RESID 55 (F): -5.184 0.002 8.615 -3.250 -4.085 0.311 RESID 56 (T): 1.141 1.237 5.020 -3.138 -1.873 0.058 RESID 57 (K): -0.144 -0.373 -0.030 -1.335 -2.472 0.051 RESID 58 (G): 1.773 ----- 5.242 -2.810 ----- 1.503 RESID 59 (M): -0.143 -0.319 2.928 -0.403 -1.121 -0.407 RESID 60 (M): 0.849 -0.213 3.849 -4.781 -4.169 1.064 RESID 61 (V): -1.746 -0.392 0.192 -0.239 -4.294 0.056 RESID 62 (K): 2.448 -0.073 ----- -1.792 -3.725 -0.125 RESID 63 (P): ----- 0.043 -0.610 -0.585 -1.550 ----- RESID 64 (F): -2.996 -0.867 3.616 -1.241 -3.133 -1.151 RESID 65 (E): -1.545 -0.043 -0.820 -2.454 -1.661 -0.162 RESID 66 (D): -1.603 0.023 0.174 -2.356 -3.259 1.142 RESID 67 (A): -1.860 -0.245 -1.972 -0.074 -1.452 -0.224 RESID 68 (A): 0.206 -0.409 -0.932 -0.011 -4.653 1.906 RESID 69 (F): -2.059 -0.850 3.190 2.606 -4.828 1.366 RESID 70 (K): -3.080 -0.115 1.546 -3.281 -0.872 -1.376 RESID 71 (L): 0.160 -0.381 0.429 -1.088 -3.361 -0.398 RESID 72 (Q): 3.181 -0.134 2.057 -3.318 -4.420 0.510 RESID 73 (V): 0.532 -0.922 1.359 -0.034 -2.666 0.257 RESID 74 (G): 1.764 ----- 8.136 -2.667 ----- 0.208 RESID 75 (E): 1.769 -0.527 5.537 -1.681 -3.142 -0.143 RESID 76 (V): -2.859 0.564 1.608 -4.577 -1.305 -0.643 RESID 77 (S): 3.566 -0.158 7.280 -2.608 -1.813 0.781 RESID 78 (E): -3.948 -0.088 ----- -0.347 -4.024 -0.984 RESID 79 (P): ----- 0.209 1.867 -2.410 -2.495 ----- RESID 80 (I): 2.393 0.404 3.316 -5.088 -0.057 1.542 RESID 81 (K): -1.659 0.203 3.335 -3.870 -1.243 -0.072 RESID 82 (S): 3.570 -0.034 4.765 -2.526 -1.290 1.292 RESID 83 (E): -0.300 0.090 1.231 -2.979 -2.666 0.839 RESID 84 (F): -0.096 0.008 3.569 -3.203 -3.007 1.358 RESID 85 (G): 1.546 ----- 11.741 -2.601 ----- 0.107 RESID 86 (Y): -3.584 0.280 4.302 -4.225 0.113 1.007 RESID 87 (H): -3.410 0.300 ----- -4.263 -3.488 1.109 RESID 88 (I): -4.447 -0.432 3.893 0.401 0.705 0.856 RESID 89 (I): -0.311 0.334 6.011 -3.317 -0.244 0.468 RESID 90 (K): -1.912 0.163 3.951 -2.734 -2.843 0.059 RESID 91 (R): -0.804 0.585 3.929 -4.656 -3.427 -0.535 RESID 92 (F): 3.633 -0.107 2.905 -1.825 -1.389 0.892 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 88 Average Difference: 0.045 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 99 Average Difference: 0.033 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 4.262 ppm Count: 85 Average Difference: -2.276 +/- 3.625 ppm DATA CS_STAT_INFO CA RMS: 2.833 ppm Count: 91 Average Difference: 2.405 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 2.950 ppm Count: 83 Average Difference: 2.594 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 88 Average Difference: -0.134 +/- 0.698 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.531 -0.062 RESID 2 (P): CA 60.249 60.249 62.730 -2.481 RESID 2 (P): CB 29.536 29.536 32.168 -2.632 RESID 3 (S): N 116.356 116.356 120.903 -4.547 RESID 3 (S): HA 4.457 4.457 4.529 -0.072 RESID 3 (S): CA 55.255 55.255 58.151 -2.896 RESID 3 (S): CB 61.066 61.066 62.990 -1.925 RESID 3 (S): H 8.502 8.502 8.506 -0.004 RESID 4 (N): N 120.863 120.863 123.198 -2.335 RESID 4 (N): HA 4.696 4.696 4.566 0.130 RESID 4 (N): C 180.499 180.499 173.952 6.547 RESID 4 (N): CA 50.736 50.736 54.687 -3.951 RESID 4 (N): CB 35.801 35.801 39.188 -3.386 RESID 4 (N): H 8.463 8.463 8.519 -0.056 RESID 5 (K): N 119.444 119.444 116.049 3.395 RESID 5 (K): HA 5.096 5.096 5.146 -0.050 RESID 5 (K): C 179.306 179.306 174.446 4.860 RESID 5 (K): CA 51.949 51.949 54.567 -2.618 RESID 5 (K): CB 32.641 32.641 36.508 -3.868 RESID 5 (K): H 7.965 7.965 7.563 0.402 RESID 6 (I): N 115.941 115.941 113.650 2.291 RESID 6 (I): HA 4.561 4.561 3.762 0.799 RESID 6 (I): C 183.130 183.130 174.444 8.686 RESID 6 (I): CA 56.718 56.718 59.227 -2.509 RESID 6 (I): CB 39.704 39.704 42.015 -2.311 RESID 6 (I): H 8.133 8.133 7.962 0.171 RESID 7 (K): N 122.265 122.265 123.269 -1.004 RESID 7 (K): HA 4.755 4.755 4.482 0.273 RESID 7 (K): C 177.364 177.364 176.653 0.711 RESID 7 (K): CA 51.228 51.228 57.610 -6.382 RESID 7 (K): CB 31.186 31.186 33.187 -2.001 RESID 7 (K): H 8.155 8.155 8.228 -0.073 RESID 8 (C): N 118.452 118.452 121.482 -3.030 RESID 8 (C): HA 5.755 5.755 5.146 0.609 RESID 8 (C): C 181.803 181.803 172.709 9.094 RESID 8 (C): CA 53.600 53.600 58.356 -4.756 RESID 8 (C): CB 30.585 30.585 31.026 -0.442 RESID 8 (C): H 7.243 7.243 8.595 -1.352 RESID 9 (S): N 115.559 115.559 114.193 1.366 RESID 9 (S): HA 5.777 5.777 5.322 0.455 RESID 9 (S): C 181.609 181.609 172.895 8.714 RESID 9 (S): CA 53.256 53.256 56.978 -3.722 RESID 9 (S): CB 64.431 64.431 65.992 -1.561 RESID 9 (S): H 9.148 9.148 8.412 0.736 RESID 10 (H): N 119.227 119.227 114.120 5.107 RESID 10 (H): HA 6.491 6.491 5.359 1.132 RESID 10 (H): CA 51.244 51.244 55.950 -4.706 RESID 10 (H): CB 34.648 34.648 32.591 2.057 RESID 10 (H): H 9.626 9.626 9.212 0.414 RESID 11 (I): N 121.859 121.859 121.343 0.516 RESID 11 (I): HA 3.408 3.408 4.229 -0.821 RESID 11 (I): C 182.235 182.235 174.142 8.093 RESID 11 (I): CA 58.608 58.608 60.372 -1.764 RESID 11 (I): CB 38.557 38.557 41.065 -2.508 RESID 11 (I): H 8.978 8.978 8.950 0.028 RESID 12 (L): N 128.789 128.789 128.772 0.017 RESID 12 (L): HA 5.048 5.048 5.402 -0.354 RESID 12 (L): C 180.111 180.111 176.761 3.350 RESID 12 (L): CA 49.529 49.529 53.163 -3.634 RESID 12 (L): CB 42.274 42.274 42.902 -0.628 RESID 12 (L): H 7.659 7.659 8.091 -0.432 RESID 13 (V): N 117.652 117.652 120.060 -2.408 RESID 13 (V): HA 4.923 4.923 4.762 0.161 RESID 13 (V): C 178.956 178.956 175.660 3.296 RESID 13 (V): CA 56.356 56.356 60.154 -3.797 RESID 13 (V): CB 32.245 32.245 34.486 -2.241 RESID 13 (V): H 8.916 8.916 7.837 1.079 RESID 14 (S): N 115.236 115.236 113.581 1.655 RESID 14 (S): HA 4.591 4.591 4.619 -0.028 RESID 14 (S): C 179.440 179.440 173.840 5.600 RESID 14 (S): CA 58.302 58.302 58.663 -0.361 RESID 14 (S): CB 61.585 61.585 63.633 -2.048 RESID 14 (S): H 8.799 8.799 8.369 0.430 RESID 15 (K): N 117.100 117.100 119.449 -2.349 RESID 15 (K): HA 4.813 4.813 4.763 0.050 RESID 15 (K): C 178.183 178.183 176.175 2.008 RESID 15 (K): CA 51.798 51.798 55.258 -3.460 RESID 15 (K): CB 32.956 32.956 34.759 -1.803 RESID 15 (K): H 7.749 7.749 7.682 0.067 RESID 16 (Q): N 126.339 126.339 122.252 4.087 RESID 16 (Q): HA 2.545 2.545 3.645 -1.100 RESID 16 (Q): C 176.604 176.604 177.647 -1.043 RESID 16 (Q): CA 56.439 56.439 58.966 -2.527 RESID 16 (Q): CB 24.764 24.764 28.297 -3.533 RESID 16 (Q): H 8.810 8.810 9.117 -0.307 RESID 17 (S): N 112.691 112.691 112.676 0.015 RESID 17 (S): HA 3.841 3.841 4.162 -0.321 RESID 17 (S): C 176.880 176.880 175.153 1.727 RESID 17 (S): CA 58.169 58.169 60.673 -2.504 RESID 17 (S): CB 58.144 58.144 62.682 -4.538 RESID 17 (S): H 8.637 8.637 8.412 0.225 RESID 18 (E): N 122.640 122.640 119.146 3.494 RESID 18 (E): HA 4.044 4.044 4.318 -0.274 RESID 18 (E): C 176.035 176.035 177.113 -1.078 RESID 18 (E): CA 55.051 55.051 57.348 -2.297 RESID 18 (E): CB 26.903 26.903 30.363 -3.461 RESID 18 (E): H 6.560 6.560 7.610 -1.050 RESID 19 (A): N 122.963 122.963 121.298 1.665 RESID 19 (A): HA 3.805 3.805 4.129 -0.324 RESID 19 (A): C 175.728 175.728 179.692 -3.964 RESID 19 (A): CA 51.950 51.950 54.903 -2.953 RESID 19 (A): CB 14.490 14.490 19.039 -4.549 RESID 19 (A): H 7.435 7.435 7.615 -0.180 RESID 20 (L): N 117.683 117.683 119.637 -1.954 RESID 20 (L): HA 3.901 3.901 4.080 -0.179 RESID 20 (L): C 174.983 174.983 178.198 -3.215 RESID 20 (L): CA 55.009 55.009 56.711 -1.702 RESID 20 (L): CB 38.841 38.841 41.973 -3.132 RESID 20 (L): H 8.204 8.204 8.215 -0.011 RESID 21 (A): N 122.191 122.191 122.031 0.160 RESID 21 (A): HA 4.144 4.144 4.300 -0.156 RESID 21 (A): C 173.510 173.510 178.860 -5.350 RESID 21 (A): CA 52.086 52.086 54.247 -2.161 RESID 21 (A): CB 14.862 14.862 17.823 -2.961 RESID 21 (A): H 7.432 7.432 8.071 -0.639 RESID 22 (I): N 120.079 120.079 118.511 1.568 RESID 22 (I): HA 3.403 3.403 3.874 -0.471 RESID 22 (I): C 177.128 177.128 177.313 -0.185 RESID 22 (I): CA 62.278 62.278 62.864 -0.586 RESID 22 (I): CB 34.307 34.307 37.060 -2.753 RESID 22 (I): H 7.649 7.649 7.654 -0.005 RESID 23 (M): N 118.682 118.682 115.598 3.084 RESID 23 (M): HA 4.260 4.260 4.492 -0.232 RESID 23 (M): C 175.086 175.086 176.846 -1.760 RESID 23 (M): CA 54.737 54.737 58.239 -3.502 RESID 23 (M): CB 27.240 27.240 33.047 -5.807 RESID 23 (M): H 8.008 8.008 7.423 0.585 RESID 24 (E): N 118.261 118.261 119.612 -1.351 RESID 24 (E): HA 4.005 4.005 4.215 -0.210 RESID 24 (E): C 175.157 175.157 179.193 -4.036 RESID 24 (E): CA 56.463 56.463 58.230 -1.767 RESID 24 (E): CB 26.251 26.251 29.447 -3.196 RESID 24 (E): H 7.527 7.527 7.900 -0.373 RESID 25 (K): N 121.138 121.138 119.827 1.311 RESID 25 (K): HA 4.009 4.009 4.203 -0.194 RESID 25 (K): C 174.603 174.603 177.813 -3.210 RESID 25 (K): CA 56.861 56.861 58.025 -1.164 RESID 25 (K): CB 29.809 29.809 32.839 -3.030 RESID 25 (K): H 7.645 7.645 7.983 -0.338 RESID 26 (L): N 121.410 121.410 117.705 3.705 RESID 26 (L): HA 4.181 4.181 4.583 -0.402 RESID 26 (L): C 172.921 172.921 176.988 -4.067 RESID 26 (L): CA 54.907 54.907 53.707 1.200 RESID 26 (L): CB 38.505 38.505 40.861 -2.356 RESID 26 (L): H 8.617 8.617 7.560 1.057 RESID 27 (K): N 121.975 121.975 120.503 1.472 RESID 27 (K): HA 4.023 4.023 3.996 0.027 RESID 27 (K): C 176.493 176.493 177.412 -0.919 RESID 27 (K): CA 56.612 56.612 58.826 -2.214 RESID 27 (K): CB 29.258 29.258 32.459 -3.201 RESID 27 (K): H 8.239 8.239 7.546 0.693 RESID 28 (S): N 113.123 113.123 112.269 0.854 RESID 28 (S): HA 4.472 4.472 4.492 -0.020 RESID 28 (S): C 180.378 180.378 174.190 6.188 RESID 28 (S): CA 56.232 56.232 58.378 -2.146 RESID 28 (S): CB 60.798 60.798 64.538 -3.740 RESID 28 (S): H 7.620 7.620 8.049 -0.429 RESID 29 (G): N 107.497 107.497 109.818 -2.321 RESID 29 (G): C 179.552 179.552 174.906 4.646 RESID 29 (G): CA 42.048 42.048 44.924 -2.876 RESID 29 (G): H 7.667 7.667 8.004 -0.337 RESID 30 (E): N 121.320 121.320 119.453 1.867 RESID 30 (E): HA 4.223 4.223 4.203 0.020 RESID 30 (E): C 178.900 178.900 176.979 1.921 RESID 30 (E): CA 54.202 54.202 57.799 -3.597 RESID 30 (E): CB 27.081 27.081 30.028 -2.947 RESID 30 (E): H 7.690 7.690 8.594 -0.904 RESID 31 (K): N 122.239 122.239 116.696 5.543 RESID 31 (K): HA 4.231 4.231 4.492 -0.261 RESID 31 (K): C 177.152 177.152 175.216 1.936 RESID 31 (K): CA 53.334 53.334 56.008 -2.674 RESID 31 (K): CB 30.136 30.136 32.745 -2.609 RESID 31 (K): H 8.793 8.793 7.680 1.113 RESID 32 (F): N 126.167 126.167 125.526 0.641 RESID 32 (F): HA 3.635 3.635 4.232 -0.597 RESID 32 (F): C 177.437 177.437 176.732 0.705 RESID 32 (F): CA 60.082 60.082 61.431 -1.349 RESID 32 (F): CB 37.526 37.526 39.645 -2.119 RESID 32 (F): H 9.002 9.002 8.662 0.340 RESID 33 (G): N 103.648 103.648 105.180 -1.532 RESID 33 (G): C 179.280 179.280 175.732 3.548 RESID 33 (G): CA 44.159 44.159 46.966 -2.807 RESID 33 (G): H 9.168 9.168 8.819 0.349 RESID 34 (K): N 120.972 120.972 121.710 -0.738 RESID 34 (K): HA 3.970 3.970 4.102 -0.132 RESID 34 (K): C 176.326 176.326 177.456 -1.130 RESID 34 (K): CA 56.242 56.242 58.037 -1.795 RESID 34 (K): CB 30.335 30.335 32.140 -1.805 RESID 34 (K): H 6.642 6.642 7.775 -1.133 RESID 35 (L): N 118.154 118.154 115.529 2.625 RESID 35 (L): HA 3.903 3.903 4.452 -0.549 RESID 35 (L): C 175.872 175.872 177.791 -1.919 RESID 35 (L): CA 54.492 54.492 55.770 -1.278 RESID 35 (L): CB 38.770 38.770 42.514 -3.744 RESID 35 (L): H 7.425 7.425 7.305 0.120 RESID 36 (A): N 120.438 120.438 122.683 -2.245 RESID 36 (A): HA 3.690 3.690 3.970 -0.280 RESID 36 (A): C 176.117 176.117 178.816 -2.699 RESID 36 (A): CA 52.574 52.574 54.807 -2.233 RESID 36 (A): CB 14.731 14.731 18.238 -3.507 RESID 36 (A): H 8.229 8.229 7.928 0.301 RESID 37 (K): N 116.463 116.463 115.089 1.374 RESID 37 (K): HA 4.047 4.047 4.445 -0.398 RESID 37 (K): C 175.232 175.232 176.524 -1.292 RESID 37 (K): CA 56.418 56.418 57.467 -1.049 RESID 37 (K): CB 29.957 29.957 32.708 -2.751 RESID 37 (K): H 7.568 7.568 8.045 -0.477 RESID 38 (E): N 115.319 115.319 117.413 -2.094 RESID 38 (E): HA 4.034 4.034 4.385 -0.351 RESID 38 (E): C 176.423 176.423 177.469 -1.046 RESID 38 (E): CA 55.769 55.769 56.781 -1.012 RESID 38 (E): CB 28.289 28.289 31.032 -2.743 RESID 38 (E): H 7.766 7.766 7.418 0.348 RESID 39 (L): N 114.689 114.689 120.084 -5.395 RESID 39 (L): HA 4.495 4.495 4.066 0.429 RESID 39 (L): C 177.452 177.452 177.907 -0.455 RESID 39 (L): CA 52.045 52.045 56.932 -4.887 RESID 39 (L): CB 41.820 41.820 42.400 -0.580 RESID 39 (L): H 8.214 8.214 7.994 0.220 RESID 40 (S): N 110.112 110.112 112.922 -2.810 RESID 40 (S): HA 4.617 4.617 4.373 0.244 RESID 40 (S): C 177.179 177.179 175.731 1.448 RESID 40 (S): CA 54.102 54.102 59.279 -5.177 RESID 40 (S): CB 62.559 62.559 63.150 -0.591 RESID 40 (S): H 7.848 7.848 7.559 0.289 RESID 41 (I): N 119.941 119.941 120.981 -1.040 RESID 41 (I): HA 4.370 4.370 4.062 0.308 RESID 41 (I): C 178.010 178.010 175.928 2.082 RESID 41 (I): CA 58.878 58.878 61.689 -2.811 RESID 41 (I): CB 34.345 34.345 38.317 -3.972 RESID 41 (I): H 9.126 9.126 8.059 1.067 RESID 42 (D): N 120.547 120.547 121.311 -0.764 RESID 42 (D): HA 4.833 4.833 4.476 0.357 RESID 42 (D): C 179.215 179.215 177.200 2.015 RESID 42 (D): CA 49.318 49.318 54.094 -4.776 RESID 42 (D): CB 37.216 37.216 41.000 -3.784 RESID 42 (D): H 7.476 7.476 7.781 -0.305 RESID 43 (S): N 122.805 122.805 123.063 -0.258 RESID 43 (S): HA 4.115 4.115 4.147 -0.032 RESID 43 (S): C 178.349 178.349 175.368 2.981 RESID 43 (S): CA 58.425 58.425 60.827 -2.401 RESID 43 (S): CB 59.904 59.904 63.268 -3.364 RESID 43 (S): H 8.215 8.215 8.585 -0.370 RESID 44 (G): N 107.974 107.974 106.754 1.220 RESID 44 (G): C 179.677 179.677 173.901 5.776 RESID 44 (G): CA 43.811 43.811 45.032 -1.221 RESID 44 (G): H 8.384 8.384 7.921 0.463 RESID 45 (S): N 110.539 110.539 117.093 -6.554 RESID 45 (S): HA 4.493 4.493 4.468 0.025 RESID 45 (S): C 176.530 176.530 174.925 1.605 RESID 45 (S): CA 56.718 56.718 59.646 -2.928 RESID 45 (S): CB 62.291 62.291 64.047 -1.756 RESID 45 (S): H 7.177 7.177 7.838 -0.661 RESID 46 (A): N 132.579 132.579 125.801 6.778 RESID 46 (A): HA 3.738 3.738 4.482 -0.744 RESID 46 (A): C 175.404 175.404 179.035 -3.631 RESID 46 (A): CA 54.187 54.187 54.785 -0.598 RESID 46 (A): CB 15.937 15.937 18.578 -2.641 RESID 46 (A): H 8.726 8.726 7.919 0.807 RESID 47 (K): N 111.990 111.990 116.146 -4.156 RESID 47 (K): HA 4.107 4.107 4.245 -0.138 RESID 47 (K): C 177.450 177.450 177.042 0.408 RESID 47 (K): CA 55.109 55.109 57.627 -2.518 RESID 47 (K): CB 28.849 28.849 32.904 -4.055 RESID 47 (K): H 7.668 7.668 8.203 -0.535 RESID 48 (K): N 118.900 118.900 116.865 2.035 RESID 48 (K): HA 4.603 4.603 4.562 0.041 RESID 48 (K): C 177.786 177.786 175.594 2.192 RESID 48 (K): CA 51.514 51.514 54.820 -3.306 RESID 48 (K): CB 28.458 28.458 31.849 -3.391 RESID 48 (K): H 7.382 7.382 7.807 -0.425 RESID 49 (N): N 115.995 115.995 117.653 -1.658 RESID 49 (N): HA 4.258 4.258 4.311 -0.053 RESID 49 (N): C 180.354 180.354 175.808 4.546 RESID 49 (N): CA 52.414 52.414 54.618 -2.204 RESID 49 (N): CB 33.322 33.322 37.248 -3.926 RESID 49 (N): H 8.021 8.021 8.209 -0.188 RESID 50 (G): N 104.621 104.621 102.104 2.517 RESID 50 (G): C 180.665 180.665 173.316 7.349 RESID 50 (G): CA 42.533 42.533 45.975 -3.442 RESID 50 (G): H 8.512 8.512 8.757 -0.245 RESID 51 (N): N 118.054 118.054 118.812 -0.758 RESID 51 (N): HA 4.799 4.799 4.839 -0.040 RESID 51 (N): C 179.848 179.848 175.798 4.050 RESID 51 (N): CA 52.093 52.093 51.505 0.588 RESID 51 (N): CB 35.797 35.797 38.800 -3.003 RESID 51 (N): H 7.146 7.146 8.090 -0.944 RESID 52 (L): N 126.673 126.673 119.641 7.032 RESID 52 (L): HA 4.320 4.320 4.306 0.014 RESID 52 (L): C 176.682 176.682 177.714 -1.032 RESID 52 (L): CA 51.441 51.441 55.200 -3.759 RESID 52 (L): CB 40.462 40.462 41.601 -1.139 RESID 52 (L): H 8.607 8.607 7.917 0.690 RESID 53 (G): N 108.525 108.525 107.148 1.377 RESID 53 (G): C 182.708 182.708 173.886 8.822 RESID 53 (G): CA 41.602 41.602 45.523 -3.921 RESID 53 (G): H 8.121 8.121 7.547 0.574 RESID 54 (Y): N 114.992 114.992 123.689 -8.697 RESID 54 (Y): HA 5.182 5.182 5.166 0.016 RESID 54 (Y): C 176.195 176.195 176.141 0.054 RESID 54 (Y): CA 55.026 55.026 57.798 -2.772 RESID 54 (Y): CB 37.395 37.395 39.450 -2.055 RESID 54 (Y): H 8.187 8.187 8.413 -0.226 RESID 55 (F): N 118.041 118.041 121.279 -3.238 RESID 55 (F): HA 5.103 5.103 5.027 0.076 RESID 55 (F): C 181.875 181.875 173.361 8.514 RESID 55 (F): CA 52.925 52.925 55.592 -2.667 RESID 55 (F): CB 38.167 38.167 41.251 -3.084 RESID 55 (F): H 9.093 9.093 8.574 0.519 RESID 56 (T): N 109.577 109.577 110.661 -1.084 RESID 56 (T): HA 5.267 5.267 3.972 1.295 RESID 56 (T): C 178.403 178.403 173.416 4.987 RESID 56 (T): CA 56.522 56.522 60.251 -3.729 RESID 56 (T): CB 69.673 69.673 71.504 -1.831 RESID 56 (T): H 7.949 7.949 7.789 0.160 RESID 57 (K): N 121.639 121.639 121.481 0.158 RESID 57 (K): HA 3.995 3.995 4.352 -0.357 RESID 57 (K): C 176.706 176.706 176.926 -0.220 RESID 57 (K): CA 55.695 55.695 57.332 -1.637 RESID 57 (K): CB 29.384 29.384 31.754 -2.370 RESID 57 (K): H 8.703 8.703 8.660 0.043 RESID 58 (G): N 114.416 114.416 112.763 1.653 RESID 58 (G): C 180.079 180.079 174.794 5.285 RESID 58 (G): CA 42.359 42.359 45.157 -2.797 RESID 58 (G): H 10.495 10.495 9.093 1.402 RESID 59 (M): N 118.231 118.231 118.006 0.225 RESID 59 (M): HA 4.366 4.366 4.720 -0.354 RESID 59 (M): C 178.798 178.798 175.804 2.994 RESID 59 (M): CA 55.129 55.129 55.443 -0.314 RESID 59 (M): CB 32.196 32.196 33.424 -1.228 RESID 59 (M): H 7.681 7.681 8.044 -0.363 RESID 60 (M): N 118.667 118.667 117.896 0.771 RESID 60 (M): HA 4.629 4.629 4.844 -0.215 RESID 60 (M): C 178.834 178.834 174.869 3.965 RESID 60 (M): CA 49.108 49.108 53.924 -4.816 RESID 60 (M): CB 30.952 30.952 35.255 -4.303 RESID 60 (M): H 8.905 8.905 7.850 1.055 RESID 61 (V): N 114.198 114.198 116.769 -2.571 RESID 61 (V): HA 4.156 4.156 4.580 -0.424 RESID 61 (V): C 176.731 176.731 176.499 0.232 RESID 61 (V): CA 59.365 59.365 60.524 -1.159 RESID 61 (V): CB 29.681 29.681 33.829 -4.148 RESID 61 (V): H 8.062 8.062 8.094 -0.032 RESID 62 (K): N 124.862 124.862 122.551 2.311 RESID 62 (K): HA 4.149 4.149 4.275 -0.126 RESID 62 (K): CA 58.246 58.246 59.985 -1.739 RESID 62 (K): CB 27.150 27.150 30.583 -3.433 RESID 62 (K): H 8.736 8.736 8.843 -0.107 RESID 63 (P): HA 4.398 4.398 4.353 0.045 RESID 63 (P): C 174.841 174.841 175.454 -0.613 RESID 63 (P): CA 62.928 62.928 63.495 -0.567 RESID 63 (P): CB 28.227 28.227 29.770 -1.543 RESID 64 (F): N 115.340 115.340 118.497 -3.157 RESID 64 (F): HA 3.634 3.634 4.446 -0.812 RESID 64 (F): C 178.782 178.782 175.146 3.636 RESID 64 (F): CA 57.693 57.693 58.872 -1.179 RESID 64 (F): CB 37.274 37.274 40.474 -3.200 RESID 64 (F): H 6.870 6.870 8.016 -1.146 RESID 65 (E): N 120.356 120.356 121.388 -1.032 RESID 65 (E): HA 3.952 3.952 4.027 -0.075 RESID 65 (E): C 177.209 177.209 178.273 -1.064 RESID 65 (E): CA 57.784 57.784 60.043 -2.259 RESID 65 (E): CB 28.089 28.089 29.917 -1.828 RESID 65 (E): H 8.429 8.429 8.609 -0.180 RESID 66 (D): N 117.560 117.560 119.720 -2.160 RESID 66 (D): HA 4.303 4.303 4.227 0.076 RESID 66 (D): C 176.337 176.337 176.022 0.315 RESID 66 (D): CA 54.027 54.027 56.580 -2.553 RESID 66 (D): CB 37.522 37.522 40.879 -3.357 RESID 66 (D): H 8.925 8.925 7.736 1.189 RESID 67 (A): N 117.959 117.959 118.590 -0.631 RESID 67 (A): HA 4.125 4.125 4.390 -0.265 RESID 67 (A): C 174.155 174.155 176.336 -2.181 RESID 67 (A): CA 51.107 51.107 50.942 0.165 RESID 67 (A): CB 17.222 17.222 18.368 -1.146 RESID 67 (A): H 6.805 6.805 7.055 -0.250 RESID 68 (A): N 120.884 120.884 120.618 0.266 RESID 68 (A): HA 3.673 3.673 4.090 -0.417 RESID 68 (A): C 175.535 175.535 176.745 -1.210 RESID 68 (A): CA 52.324 52.324 52.656 -0.332 RESID 68 (A): CB 15.955 15.955 20.658 -4.703 RESID 68 (A): H 8.836 8.836 7.014 1.822 RESID 69 (F): N 110.173 110.173 111.723 -1.550 RESID 69 (F): HA 4.002 4.002 4.884 -0.882 RESID 69 (F): C 178.751 178.751 175.310 3.441 RESID 69 (F): CA 58.480 58.480 55.910 2.570 RESID 69 (F): CB 34.828 34.828 39.689 -4.861 RESID 69 (F): H 8.087 8.087 6.649 1.438 RESID 70 (K): N 116.963 116.963 120.354 -3.391 RESID 70 (K): HA 4.378 4.378 4.381 -0.003 RESID 70 (K): C 177.534 177.534 175.971 1.563 RESID 70 (K): CA 53.602 53.602 56.796 -3.194 RESID 70 (K): CB 31.105 31.105 31.881 -0.776 RESID 70 (K): H 6.997 6.997 8.040 -1.043 RESID 71 (L): N 118.952 118.952 119.063 -0.111 RESID 71 (L): HA 4.194 4.194 4.556 -0.362 RESID 71 (L): C 176.388 176.388 176.211 0.177 RESID 71 (L): CA 51.970 51.970 53.161 -1.191 RESID 71 (L): CB 39.942 39.942 43.120 -3.178 RESID 71 (L): H 6.933 6.933 7.427 -0.494 RESID 72 (Q): N 121.738 121.738 118.690 3.048 RESID 72 (Q): HA 4.320 4.320 4.403 -0.083 RESID 72 (Q): C 177.973 177.973 176.253 1.720 RESID 72 (Q): CA 51.222 51.222 54.854 -3.632 RESID 72 (Q): CB 26.606 26.606 31.021 -4.415 RESID 72 (Q): H 9.040 9.040 8.385 0.655 RESID 73 (V): N 122.076 122.076 121.950 0.126 RESID 73 (V): HA 2.831 2.831 3.836 -1.005 RESID 73 (V): C 177.702 177.702 176.412 1.290 RESID 73 (V): CA 64.398 64.398 64.676 -0.278 RESID 73 (V): CB 27.458 27.458 30.775 -3.317 RESID 73 (V): H 8.759 8.759 8.524 0.235 RESID 74 (G): N 117.298 117.298 114.695 2.603 RESID 74 (G): C 181.597 181.597 173.386 8.211 RESID 74 (G): CA 41.859 41.859 44.433 -2.574 RESID 74 (G): H 8.626 8.626 8.370 0.256 RESID 75 (E): N 122.135 122.135 120.147 1.988 RESID 75 (E): HA 4.136 4.136 4.648 -0.512 RESID 75 (E): C 180.891 180.891 175.472 5.419 RESID 75 (E): CA 53.363 53.363 54.661 -1.298 RESID 75 (E): CB 29.409 29.409 32.149 -2.740 RESID 75 (E): H 7.877 7.877 8.012 -0.135 RESID 76 (V): N 121.950 121.950 124.279 -2.329 RESID 76 (V): HA 4.940 4.940 4.429 0.511 RESID 76 (V): C 177.920 177.920 176.418 1.502 RESID 76 (V): CA 56.931 56.931 61.340 -4.409 RESID 76 (V): CB 31.041 31.041 32.054 -1.014 RESID 76 (V): H 7.877 7.877 8.480 -0.603 RESID 77 (S): N 125.434 125.434 122.573 2.861 RESID 77 (S): HA 4.275 4.275 4.459 -0.184 RESID 77 (S): C 181.544 181.544 174.437 7.107 RESID 77 (S): CA 56.028 56.028 57.827 -1.798 RESID 77 (S): CB 62.729 62.729 65.341 -2.612 RESID 77 (S): H 9.611 9.611 8.880 0.731 RESID 78 (E): N 114.680 114.680 117.104 -2.424 RESID 78 (E): HA 4.611 4.611 4.638 -0.027 RESID 78 (E): CA 52.746 52.746 52.761 -0.015 RESID 78 (E): CB 25.504 25.504 30.008 -4.504 RESID 78 (E): H 7.589 7.589 8.551 -0.962 RESID 79 (P): HA 4.730 4.730 4.510 0.220 RESID 79 (P): C 177.642 177.642 175.735 1.907 RESID 79 (P): CA 60.478 60.478 62.780 -2.302 RESID 79 (P): CB 28.300 28.300 30.766 -2.466 RESID 80 (I): N 127.418 127.418 125.174 2.244 RESID 80 (I): HA 4.500 4.500 4.104 0.396 RESID 80 (I): C 179.315 179.315 175.917 3.398 RESID 80 (I): CA 54.708 54.708 59.408 -4.700 RESID 80 (I): CB 37.118 37.118 37.016 0.102 RESID 80 (I): H 9.614 9.614 8.110 1.504 RESID 81 (K): N 129.156 129.156 130.208 -1.052 RESID 81 (K): HA 4.276 4.276 4.181 0.095 RESID 81 (K): C 179.186 179.186 175.797 3.389 RESID 81 (K): CA 52.880 52.880 56.856 -3.976 RESID 81 (K): CB 30.805 30.805 32.458 -1.653 RESID 81 (K): H 8.637 8.637 8.775 -0.138 RESID 82 (S): N 125.346 125.346 122.440 2.906 RESID 82 (S): HA 4.836 4.836 4.816 0.020 RESID 82 (S): C 179.369 179.369 174.361 5.008 RESID 82 (S): CA 53.893 53.893 56.348 -2.455 RESID 82 (S): CB 64.579 64.579 66.107 -1.528 RESID 82 (S): H 9.532 9.532 8.219 1.313 RESID 83 (E): N 118.760 118.760 118.833 -0.073 RESID 83 (E): HA 4.048 4.048 4.037 0.011 RESID 83 (E): C 177.803 177.803 176.697 1.106 RESID 83 (E): CA 55.358 55.358 58.478 -3.120 RESID 83 (E): CB 26.345 26.345 29.206 -2.861 RESID 83 (E): H 9.535 9.535 8.660 0.875 RESID 84 (F): N 118.360 118.360 118.109 0.251 RESID 84 (F): HA 4.528 4.528 4.567 -0.039 RESID 84 (F): C 179.367 179.367 175.873 3.494 RESID 84 (F): CA 55.118 55.118 57.692 -2.574 RESID 84 (F): CB 37.036 37.036 39.787 -2.751 RESID 84 (F): H 8.803 8.803 7.536 1.267 RESID 85 (G): N 107.365 107.365 105.962 1.403 RESID 85 (G): C 184.805 184.805 173.048 11.757 RESID 85 (G): CA 41.678 41.678 44.292 -2.614 RESID 85 (G): H 7.323 7.323 7.186 0.137 RESID 86 (Y): N 119.303 119.303 122.890 -3.587 RESID 86 (Y): HA 4.995 4.995 4.733 0.262 RESID 86 (Y): C 180.178 180.178 175.901 4.277 RESID 86 (Y): CA 54.376 54.376 58.433 -4.057 RESID 86 (Y): CB 38.443 38.443 38.225 0.218 RESID 86 (Y): H 8.990 8.990 7.996 0.994 RESID 87 (H): N 120.588 120.588 124.258 -3.670 RESID 87 (H): HA 5.531 5.531 5.144 0.387 RESID 87 (H): CA 51.473 51.473 56.076 -4.603 RESID 87 (H): CB 28.179 28.179 31.370 -3.191 RESID 87 (H): H 9.791 9.791 8.706 1.085 RESID 88 (I): N 122.986 122.986 127.287 -4.301 RESID 88 (I): HA 4.045 4.045 4.486 -0.441 RESID 88 (I): C 179.375 179.375 175.833 3.542 RESID 88 (I): CA 59.223 59.223 59.214 0.009 RESID 88 (I): CB 37.353 37.353 36.547 0.805 RESID 88 (I): H 9.161 9.161 8.275 0.886 RESID 89 (I): N 128.220 128.220 128.692 -0.472 RESID 89 (I): HA 4.781 4.781 4.532 0.249 RESID 89 (I): C 181.174 181.174 174.956 6.218 RESID 89 (I): CA 57.728 57.728 61.143 -3.415 RESID 89 (I): CB 38.596 38.596 38.610 -0.014 RESID 89 (I): H 8.568 8.568 8.282 0.286 RESID 90 (K): N 125.284 125.284 126.594 -1.310 RESID 90 (K): HA 5.164 5.164 4.992 0.172 RESID 90 (K): C 179.565 179.565 175.236 4.329 RESID 90 (K): CA 51.371 51.371 54.259 -2.888 RESID 90 (K): CB 32.655 32.655 35.972 -3.317 RESID 90 (K): H 8.580 8.580 7.870 0.710 RESID 91 (R): N 126.331 126.331 126.307 0.024 RESID 91 (R): HA 5.017 5.017 4.440 0.577 RESID 91 (R): C 179.376 179.376 175.166 4.210 RESID 91 (R): CA 52.913 52.913 57.205 -4.292 RESID 91 (R): CB 27.562 27.562 30.981 -3.419 RESID 91 (R): H 7.641 7.641 8.072 -0.431 RESID 92 (F): N 127.260 127.260 124.748 2.512 RESID 92 (F): HA 4.506 4.506 4.622 -0.116 RESID 92 (F): C 179.492 179.492 176.503 2.989 RESID 92 (F): CA 56.238 56.238 58.527 -2.289 RESID 92 (F): CB 39.606 39.606 40.777 -1.171 RESID 92 (F): H 9.044 9.044 8.116 0.928 N HA C CA CB H RESID 3 (S): -4.547 -0.072 ----- -2.896 -1.925 -0.004 RESID 4 (N): -2.335 0.130 6.547 -3.951 -3.386 -0.056 RESID 5 (K): 3.395 -0.050 4.860 -2.618 -3.868 0.402 RESID 6 (I): 2.291 0.799 8.686 -2.509 -2.311 0.171 RESID 7 (K): -1.004 0.273 0.711 -6.382 -2.001 -0.073 RESID 8 (C): -3.030 0.609 9.094 -4.756 -0.442 -1.352 RESID 9 (S): 1.366 0.455 8.714 -3.722 -1.561 0.736 RESID 10 (H): 5.107 1.132 ----- -4.706 2.057 0.414 RESID 11 (I): 0.516 -0.821 8.093 -1.764 -2.508 0.028 RESID 12 (L): 0.017 -0.354 3.350 -3.634 -0.628 -0.432 RESID 13 (V): -2.408 0.161 3.296 -3.797 -2.241 1.079 RESID 14 (S): 1.655 -0.028 5.600 -0.361 -2.048 0.430 RESID 15 (K): -2.349 0.050 2.008 -3.460 -1.803 0.067 RESID 16 (Q): 4.087 -1.100 -1.043 -2.527 -3.533 -0.307 RESID 17 (S): 0.015 -0.321 1.727 -2.504 -4.538 0.225 RESID 18 (E): 3.494 -0.274 -1.078 -2.297 -3.461 -1.050 RESID 19 (A): 1.665 -0.324 -3.964 -2.953 -4.549 -0.180 RESID 20 (L): -1.954 -0.179 -3.215 -1.702 -3.132 -0.011 RESID 21 (A): 0.160 -0.156 -5.350 -2.161 -2.961 -0.639 RESID 22 (I): 1.568 -0.471 -0.185 -0.586 -2.753 -0.005 RESID 23 (M): 3.084 -0.232 -1.760 -3.502 -5.807 0.585 RESID 24 (E): -1.351 -0.210 -4.036 -1.767 -3.196 -0.373 RESID 25 (K): 1.311 -0.194 -3.210 -1.164 -3.030 -0.338 RESID 26 (L): 3.705 -0.402 -4.067 1.200 -2.356 1.057 RESID 27 (K): 1.472 0.027 -0.919 -2.214 -3.201 0.693 RESID 28 (S): 0.854 -0.020 6.188 -2.146 -3.740 -0.429 RESID 29 (G): -2.321 ----- 4.646 -2.876 ----- -0.337 RESID 30 (E): 1.867 0.020 1.921 -3.597 -2.947 -0.904 RESID 31 (K): 5.543 -0.261 1.936 -2.674 -2.609 1.113 RESID 32 (F): 0.641 -0.597 0.705 -1.349 -2.119 0.340 RESID 33 (G): -1.532 ----- 3.548 -2.807 ----- 0.349 RESID 34 (K): -0.738 -0.132 -1.130 -1.795 -1.805 -1.133 RESID 35 (L): 2.625 -0.549 -1.919 -1.278 -3.744 0.120 RESID 36 (A): -2.245 -0.280 -2.699 -2.233 -3.507 0.301 RESID 37 (K): 1.374 -0.398 -1.292 -1.049 -2.751 -0.477 RESID 38 (E): -2.094 -0.351 -1.046 -1.012 -2.743 0.348 RESID 39 (L): -5.395 0.429 -0.455 -4.887 -0.580 0.220 RESID 40 (S): -2.810 0.244 1.448 -5.177 -0.591 0.289 RESID 41 (I): -1.040 0.308 2.082 -2.811 -3.972 1.067 RESID 42 (D): -0.764 0.357 2.015 -4.776 -3.784 -0.305 RESID 43 (S): -0.258 -0.032 2.981 -2.401 -3.364 -0.370 RESID 44 (G): 1.220 ----- 5.776 -1.221 ----- 0.463 RESID 45 (S): -6.554 0.025 1.605 -2.928 -1.756 -0.661 RESID 46 (A): 6.778 -0.744 -3.631 -0.598 -2.641 0.807 RESID 47 (K): -4.156 -0.138 0.408 -2.518 -4.055 -0.535 RESID 48 (K): 2.035 0.041 2.192 -3.306 -3.391 -0.425 RESID 49 (N): -1.658 -0.053 4.546 -2.204 -3.926 -0.188 RESID 50 (G): 2.517 ----- 7.349 -3.442 ----- -0.245 RESID 51 (N): -0.758 -0.040 4.050 0.588 -3.003 -0.944 RESID 52 (L): 7.032 0.014 -1.032 -3.759 -1.139 0.690 RESID 53 (G): 1.377 ----- 8.822 -3.921 ----- 0.574 RESID 54 (Y): -8.697 0.016 0.054 -2.772 -2.055 -0.226 RESID 55 (F): -3.238 0.076 8.514 -2.667 -3.084 0.519 RESID 56 (T): -1.084 1.295 4.987 -3.729 -1.831 0.160 RESID 57 (K): 0.158 -0.357 -0.220 -1.637 -2.370 0.043 RESID 58 (G): 1.653 ----- 5.285 -2.797 ----- 1.402 RESID 59 (M): 0.225 -0.354 2.994 -0.314 -1.228 -0.363 RESID 60 (M): 0.771 -0.215 3.965 -4.816 -4.303 1.055 RESID 61 (V): -2.571 -0.424 0.232 -1.159 -4.148 -0.032 RESID 62 (K): 2.311 -0.126 ----- -1.739 -3.433 -0.107 RESID 63 (P): ----- 0.045 -0.613 -0.567 -1.543 ----- RESID 64 (F): -3.157 -0.812 3.636 -1.179 -3.200 -1.146 RESID 65 (E): -1.032 -0.075 -1.064 -2.259 -1.828 -0.180 RESID 66 (D): -2.160 0.076 0.315 -2.553 -3.357 1.189 RESID 67 (A): -0.631 -0.265 -2.181 0.165 -1.146 -0.250 RESID 68 (A): 0.266 -0.417 -1.210 -0.332 -4.703 1.822 RESID 69 (F): -1.550 -0.882 3.441 2.570 -4.861 1.438 RESID 70 (K): -3.391 -0.003 1.563 -3.194 -0.776 -1.043 RESID 71 (L): -0.111 -0.362 0.177 -1.191 -3.178 -0.494 RESID 72 (Q): 3.048 -0.083 1.720 -3.632 -4.415 0.655 RESID 73 (V): 0.126 -1.005 1.290 -0.278 -3.317 0.235 RESID 74 (G): 2.603 ----- 8.211 -2.574 ----- 0.256 RESID 75 (E): 1.988 -0.512 5.419 -1.298 -2.740 -0.135 RESID 76 (V): -2.329 0.511 1.502 -4.409 -1.014 -0.603 RESID 77 (S): 2.861 -0.184 7.107 -1.798 -2.612 0.731 RESID 78 (E): -2.424 -0.027 ----- -0.015 -4.504 -0.962 RESID 79 (P): ----- 0.220 1.907 -2.302 -2.466 ----- RESID 80 (I): 2.244 0.396 3.398 -4.700 0.102 1.504 RESID 81 (K): -1.052 0.095 3.389 -3.976 -1.653 -0.138 RESID 82 (S): 2.906 0.020 5.008 -2.455 -1.528 1.313 RESID 83 (E): -0.073 0.011 1.106 -3.120 -2.861 0.875 RESID 84 (F): 0.251 -0.039 3.494 -2.574 -2.751 1.267 RESID 85 (G): 1.403 ----- 11.757 -2.614 ----- 0.137 RESID 86 (Y): -3.587 0.262 4.277 -4.057 0.218 0.994 RESID 87 (H): -3.670 0.387 ----- -4.603 -3.191 1.085 RESID 88 (I): -4.301 -0.441 3.542 0.009 0.805 0.886 RESID 89 (I): -0.472 0.249 6.218 -3.415 -0.014 0.286 RESID 90 (K): -1.310 0.172 4.329 -2.888 -3.317 0.710 RESID 91 (R): 0.024 0.577 4.210 -4.292 -3.419 -0.431 RESID 92 (F): 2.512 -0.116 2.989 -2.289 -1.171 0.928 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 88 Average Difference: 0.046 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 99 Average Difference: 0.027 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 4.240 ppm Count: 85 Average Difference: -2.278 +/- 3.597 ppm DATA CS_STAT_INFO CA RMS: 2.882 ppm Count: 91 Average Difference: 2.449 +/- 1.528 ppm DATA CS_STAT_INFO CB RMS: 2.909 ppm Count: 83 Average Difference: 2.565 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 88 Average Difference: -0.161 +/- 0.693 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.650 -0.181 RESID 2 (P): CA 60.249 60.249 62.819 -2.570 RESID 2 (P): CB 29.536 29.536 31.630 -2.094 RESID 3 (S): N 116.356 116.356 119.068 -2.712 RESID 3 (S): HA 4.457 4.457 4.441 0.016 RESID 3 (S): CA 55.255 55.255 58.235 -2.980 RESID 3 (S): CB 61.066 61.066 64.391 -3.325 RESID 3 (S): H 8.502 8.502 8.320 0.182 RESID 4 (N): N 120.863 120.863 119.171 1.692 RESID 4 (N): HA 4.696 4.696 4.732 -0.036 RESID 4 (N): C 180.499 180.499 173.762 6.737 RESID 4 (N): CA 50.736 50.736 53.667 -2.931 RESID 4 (N): CB 35.801 35.801 39.286 -3.485 RESID 4 (N): H 8.463 8.463 8.642 -0.179 RESID 5 (K): N 119.444 119.444 118.314 1.130 RESID 5 (K): HA 5.096 5.096 5.096 0.000 RESID 5 (K): C 179.306 179.306 174.899 4.407 RESID 5 (K): CA 51.949 51.949 54.472 -2.523 RESID 5 (K): CB 32.641 32.641 35.768 -3.127 RESID 5 (K): H 7.965 7.965 7.426 0.539 RESID 6 (I): N 115.941 115.941 113.017 2.924 RESID 6 (I): HA 4.561 4.561 3.858 0.703 RESID 6 (I): C 183.130 183.130 173.985 9.145 RESID 6 (I): CA 56.718 56.718 58.637 -1.919 RESID 6 (I): CB 39.704 39.704 42.184 -2.480 RESID 6 (I): H 8.133 8.133 7.925 0.208 RESID 7 (K): N 122.265 122.265 123.182 -0.917 RESID 7 (K): HA 4.755 4.755 4.728 0.027 RESID 7 (K): C 177.364 177.364 176.914 0.450 RESID 7 (K): CA 51.228 51.228 57.433 -6.205 RESID 7 (K): CB 31.186 31.186 33.324 -2.138 RESID 7 (K): H 8.155 8.155 8.282 -0.127 RESID 8 (C): N 118.452 118.452 119.459 -1.007 RESID 8 (C): HA 5.755 5.755 5.230 0.525 RESID 8 (C): C 181.803 181.803 172.474 9.329 RESID 8 (C): CA 53.600 53.600 57.679 -4.079 RESID 8 (C): CB 30.585 30.585 30.408 0.177 RESID 8 (C): H 7.243 7.243 8.486 -1.243 RESID 9 (S): N 115.559 115.559 115.034 0.525 RESID 9 (S): HA 5.777 5.777 5.412 0.365 RESID 9 (S): C 181.609 181.609 173.222 8.387 RESID 9 (S): CA 53.256 53.256 56.810 -3.554 RESID 9 (S): CB 64.431 64.431 65.647 -1.216 RESID 9 (S): H 9.148 9.148 8.301 0.847 RESID 10 (H): N 119.227 119.227 113.921 5.306 RESID 10 (H): HA 6.491 6.491 5.336 1.155 RESID 10 (H): CA 51.244 51.244 55.999 -4.755 RESID 10 (H): CB 34.648 34.648 32.365 2.283 RESID 10 (H): H 9.626 9.626 8.732 0.894 RESID 11 (I): N 121.859 121.859 121.794 0.065 RESID 11 (I): HA 3.408 3.408 4.244 -0.836 RESID 11 (I): C 182.235 182.235 174.111 8.124 RESID 11 (I): CA 58.608 58.608 60.184 -1.576 RESID 11 (I): CB 38.557 38.557 41.285 -2.728 RESID 11 (I): H 8.978 8.978 8.901 0.077 RESID 12 (L): N 128.789 128.789 128.490 0.299 RESID 12 (L): HA 5.048 5.048 5.468 -0.420 RESID 12 (L): C 180.111 180.111 176.619 3.492 RESID 12 (L): CA 49.529 49.529 53.024 -3.495 RESID 12 (L): CB 42.274 42.274 43.308 -1.034 RESID 12 (L): H 7.659 7.659 8.063 -0.404 RESID 13 (V): N 117.652 117.652 117.919 -0.267 RESID 13 (V): HA 4.923 4.923 4.607 0.316 RESID 13 (V): C 178.956 178.956 175.470 3.486 RESID 13 (V): CA 56.356 56.356 60.308 -3.952 RESID 13 (V): CB 32.245 32.245 35.072 -2.827 RESID 13 (V): H 8.916 8.916 7.811 1.105 RESID 14 (S): N 115.236 115.236 113.781 1.455 RESID 14 (S): HA 4.591 4.591 4.669 -0.078 RESID 14 (S): C 179.440 179.440 174.090 5.350 RESID 14 (S): CA 58.302 58.302 58.697 -0.395 RESID 14 (S): CB 61.585 61.585 63.334 -1.749 RESID 14 (S): H 8.799 8.799 8.664 0.135 RESID 15 (K): N 117.100 117.100 121.220 -4.120 RESID 15 (K): HA 4.813 4.813 4.846 -0.033 RESID 15 (K): C 178.183 178.183 176.203 1.980 RESID 15 (K): CA 51.798 51.798 55.487 -3.689 RESID 15 (K): CB 32.956 32.956 35.633 -2.676 RESID 15 (K): H 7.749 7.749 7.579 0.170 RESID 16 (Q): N 126.339 126.339 122.151 4.188 RESID 16 (Q): HA 2.545 2.545 3.358 -0.813 RESID 16 (Q): C 176.604 176.604 177.663 -1.059 RESID 16 (Q): CA 56.439 56.439 58.250 -1.811 RESID 16 (Q): CB 24.764 24.764 28.362 -3.598 RESID 16 (Q): H 8.810 8.810 8.917 -0.107 RESID 17 (S): N 112.691 112.691 113.230 -0.539 RESID 17 (S): HA 3.841 3.841 4.211 -0.370 RESID 17 (S): C 176.880 176.880 175.211 1.669 RESID 17 (S): CA 58.169 58.169 60.154 -1.985 RESID 17 (S): CB 58.144 58.144 62.725 -4.581 RESID 17 (S): H 8.637 8.637 8.246 0.391 RESID 18 (E): N 122.640 122.640 118.981 3.659 RESID 18 (E): HA 4.044 4.044 4.274 -0.230 RESID 18 (E): C 176.035 176.035 177.319 -1.284 RESID 18 (E): CA 55.051 55.051 58.277 -3.226 RESID 18 (E): CB 26.903 26.903 30.014 -3.111 RESID 18 (E): H 6.560 6.560 7.456 -0.896 RESID 19 (A): N 122.963 122.963 120.397 2.566 RESID 19 (A): HA 3.805 3.805 4.237 -0.432 RESID 19 (A): C 175.728 175.728 179.381 -3.653 RESID 19 (A): CA 51.950 51.950 54.437 -2.487 RESID 19 (A): CB 14.490 14.490 19.134 -4.644 RESID 19 (A): H 7.435 7.435 7.636 -0.201 RESID 20 (L): N 117.683 117.683 118.946 -1.263 RESID 20 (L): HA 3.901 3.901 4.226 -0.325 RESID 20 (L): C 174.983 174.983 177.569 -2.586 RESID 20 (L): CA 55.009 55.009 55.554 -0.546 RESID 20 (L): CB 38.841 38.841 42.162 -3.321 RESID 20 (L): H 8.204 8.204 7.852 0.352 RESID 21 (A): N 122.191 122.191 120.395 1.796 RESID 21 (A): HA 4.144 4.144 4.344 -0.200 RESID 21 (A): C 173.510 173.510 178.142 -4.632 RESID 21 (A): CA 52.086 52.086 53.788 -1.702 RESID 21 (A): CB 14.862 14.862 18.459 -3.597 RESID 21 (A): H 7.432 7.432 8.067 -0.635 RESID 22 (I): N 120.079 120.079 118.872 1.207 RESID 22 (I): HA 3.403 3.403 3.756 -0.353 RESID 22 (I): C 177.128 177.128 177.105 0.023 RESID 22 (I): CA 62.278 62.278 64.487 -2.208 RESID 22 (I): CB 34.307 34.307 38.112 -3.805 RESID 22 (I): H 7.649 7.649 7.326 0.323 RESID 23 (M): N 118.682 118.682 115.622 3.060 RESID 23 (M): HA 4.260 4.260 4.562 -0.302 RESID 23 (M): C 175.086 175.086 176.114 -1.028 RESID 23 (M): CA 54.737 54.737 57.535 -2.798 RESID 23 (M): CB 27.240 27.240 32.641 -5.401 RESID 23 (M): H 8.008 8.008 7.741 0.267 RESID 24 (E): N 118.261 118.261 119.630 -1.369 RESID 24 (E): HA 4.005 4.005 4.365 -0.360 RESID 24 (E): C 175.157 175.157 177.615 -2.458 RESID 24 (E): CA 56.463 56.463 56.832 -0.369 RESID 24 (E): CB 26.251 26.251 30.718 -4.466 RESID 24 (E): H 7.527 7.527 7.467 0.060 RESID 25 (K): N 121.138 121.138 119.398 1.740 RESID 25 (K): HA 4.009 4.009 4.175 -0.166 RESID 25 (K): C 174.603 174.603 178.798 -4.195 RESID 25 (K): CA 56.861 56.861 59.063 -2.202 RESID 25 (K): CB 29.809 29.809 32.965 -3.155 RESID 25 (K): H 7.645 7.645 8.073 -0.428 RESID 26 (L): N 121.410 121.410 119.196 2.214 RESID 26 (L): HA 4.181 4.181 4.114 0.067 RESID 26 (L): C 172.921 172.921 179.166 -6.245 RESID 26 (L): CA 54.907 54.907 57.283 -2.376 RESID 26 (L): CB 38.505 38.505 41.464 -2.959 RESID 26 (L): H 8.617 8.617 7.732 0.885 RESID 27 (K): N 121.975 121.975 118.024 3.951 RESID 27 (K): HA 4.023 4.023 3.957 0.066 RESID 27 (K): C 176.493 176.493 177.661 -1.168 RESID 27 (K): CA 56.612 56.612 59.040 -2.428 RESID 27 (K): CB 29.258 29.258 31.859 -2.601 RESID 27 (K): H 8.239 8.239 7.827 0.412 RESID 28 (S): N 113.123 113.123 113.025 0.098 RESID 28 (S): HA 4.472 4.472 4.392 0.080 RESID 28 (S): C 180.378 180.378 174.794 5.584 RESID 28 (S): CA 56.232 56.232 59.123 -2.891 RESID 28 (S): CB 60.798 60.798 64.272 -3.474 RESID 28 (S): H 7.620 7.620 7.933 -0.313 RESID 29 (G): N 107.497 107.497 108.656 -1.159 RESID 29 (G): C 179.552 179.552 173.670 5.882 RESID 29 (G): CA 42.048 42.048 44.731 -2.683 RESID 29 (G): H 7.667 7.667 7.729 -0.062 RESID 30 (E): N 121.320 121.320 119.456 1.864 RESID 30 (E): HA 4.223 4.223 4.560 -0.337 RESID 30 (E): C 178.900 178.900 175.270 3.630 RESID 30 (E): CA 54.202 54.202 54.984 -0.783 RESID 30 (E): CB 27.081 27.081 31.723 -4.642 RESID 30 (E): H 7.690 7.690 7.778 -0.088 RESID 31 (K): N 122.239 122.239 120.474 1.765 RESID 31 (K): HA 4.231 4.231 4.657 -0.426 RESID 31 (K): C 177.152 177.152 176.391 0.761 RESID 31 (K): CA 53.334 53.334 54.427 -1.093 RESID 31 (K): CB 30.136 30.136 33.805 -3.669 RESID 31 (K): H 8.793 8.793 8.304 0.489 RESID 32 (F): N 126.167 126.167 125.871 0.296 RESID 32 (F): HA 3.635 3.635 4.219 -0.584 RESID 32 (F): C 177.437 177.437 177.524 -0.087 RESID 32 (F): CA 60.082 60.082 62.166 -2.084 RESID 32 (F): CB 37.526 37.526 39.478 -1.952 RESID 32 (F): H 9.002 9.002 9.169 -0.167 RESID 33 (G): N 103.648 103.648 106.899 -3.251 RESID 33 (G): C 179.280 179.280 175.875 3.405 RESID 33 (G): CA 44.159 44.159 46.920 -2.761 RESID 33 (G): H 9.168 9.168 8.801 0.367 RESID 34 (K): N 120.972 120.972 120.700 0.272 RESID 34 (K): HA 3.970 3.970 4.098 -0.128 RESID 34 (K): C 176.326 176.326 177.554 -1.228 RESID 34 (K): CA 56.242 56.242 58.641 -2.399 RESID 34 (K): CB 30.335 30.335 32.167 -1.832 RESID 34 (K): H 6.642 6.642 7.546 -0.904 RESID 35 (L): N 118.154 118.154 116.286 1.868 RESID 35 (L): HA 3.903 3.903 4.450 -0.547 RESID 35 (L): C 175.872 175.872 177.709 -1.837 RESID 35 (L): CA 54.492 54.492 55.613 -1.121 RESID 35 (L): CB 38.770 38.770 42.565 -3.795 RESID 35 (L): H 7.425 7.425 7.664 -0.239 RESID 36 (A): N 120.438 120.438 122.903 -2.465 RESID 36 (A): HA 3.690 3.690 4.058 -0.368 RESID 36 (A): C 176.117 176.117 178.585 -2.468 RESID 36 (A): CA 52.574 52.574 54.865 -2.291 RESID 36 (A): CB 14.731 14.731 18.477 -3.745 RESID 36 (A): H 8.229 8.229 7.889 0.340 RESID 37 (K): N 116.463 116.463 113.940 2.523 RESID 37 (K): HA 4.047 4.047 4.540 -0.493 RESID 37 (K): C 175.232 175.232 176.868 -1.636 RESID 37 (K): CA 56.418 56.418 57.584 -1.166 RESID 37 (K): CB 29.957 29.957 32.418 -2.461 RESID 37 (K): H 7.568 7.568 7.990 -0.422 RESID 38 (E): N 115.319 115.319 117.715 -2.396 RESID 38 (E): HA 4.034 4.034 4.409 -0.375 RESID 38 (E): C 176.423 176.423 177.121 -0.698 RESID 38 (E): CA 55.769 55.769 56.735 -0.966 RESID 38 (E): CB 28.289 28.289 31.467 -3.178 RESID 38 (E): H 7.766 7.766 7.391 0.375 RESID 39 (L): N 114.689 114.689 119.812 -5.123 RESID 39 (L): HA 4.495 4.495 4.065 0.430 RESID 39 (L): C 177.452 177.452 178.037 -0.585 RESID 39 (L): CA 52.045 52.045 56.952 -4.907 RESID 39 (L): CB 41.820 41.820 42.320 -0.500 RESID 39 (L): H 8.214 8.214 8.016 0.198 RESID 40 (S): N 110.112 110.112 112.819 -2.707 RESID 40 (S): HA 4.617 4.617 4.386 0.231 RESID 40 (S): C 177.179 177.179 175.685 1.494 RESID 40 (S): CA 54.102 54.102 59.398 -5.296 RESID 40 (S): CB 62.559 62.559 63.123 -0.564 RESID 40 (S): H 7.848 7.848 7.566 0.282 RESID 41 (I): N 119.941 119.941 120.944 -1.003 RESID 41 (I): HA 4.370 4.370 4.082 0.288 RESID 41 (I): C 178.010 178.010 175.932 2.078 RESID 41 (I): CA 58.878 58.878 61.501 -2.623 RESID 41 (I): CB 34.345 34.345 38.335 -3.990 RESID 41 (I): H 9.126 9.126 8.065 1.061 RESID 42 (D): N 120.547 120.547 121.392 -0.845 RESID 42 (D): HA 4.833 4.833 4.510 0.323 RESID 42 (D): C 179.215 179.215 177.051 2.164 RESID 42 (D): CA 49.318 49.318 53.898 -4.580 RESID 42 (D): CB 37.216 37.216 41.239 -4.023 RESID 42 (D): H 7.476 7.476 7.891 -0.415 RESID 43 (S): N 122.805 122.805 123.283 -0.478 RESID 43 (S): HA 4.115 4.115 4.136 -0.021 RESID 43 (S): C 178.349 178.349 175.737 2.612 RESID 43 (S): CA 58.425 58.425 60.577 -2.152 RESID 43 (S): CB 59.904 59.904 63.103 -3.199 RESID 43 (S): H 8.215 8.215 8.414 -0.199 RESID 44 (G): N 107.974 107.974 106.372 1.602 RESID 44 (G): C 179.677 179.677 173.401 6.276 RESID 44 (G): CA 43.811 43.811 44.593 -0.782 RESID 44 (G): H 8.384 8.384 8.104 0.280 RESID 45 (S): N 110.539 110.539 115.229 -4.690 RESID 45 (S): HA 4.493 4.493 4.451 0.042 RESID 45 (S): C 176.530 176.530 174.512 2.018 RESID 45 (S): CA 56.718 56.718 58.757 -2.038 RESID 45 (S): CB 62.291 62.291 63.596 -1.305 RESID 45 (S): H 7.177 7.177 7.517 -0.340 RESID 46 (A): N 132.579 132.579 125.834 6.745 RESID 46 (A): HA 3.738 3.738 4.521 -0.783 RESID 46 (A): C 175.404 175.404 178.665 -3.261 RESID 46 (A): CA 54.187 54.187 54.650 -0.463 RESID 46 (A): CB 15.937 15.937 18.685 -2.748 RESID 46 (A): H 8.726 8.726 8.111 0.615 RESID 47 (K): N 111.990 111.990 116.866 -4.876 RESID 47 (K): HA 4.107 4.107 4.236 -0.129 RESID 47 (K): C 177.450 177.450 176.800 0.650 RESID 47 (K): CA 55.109 55.109 57.627 -2.518 RESID 47 (K): CB 28.849 28.849 32.752 -3.903 RESID 47 (K): H 7.668 7.668 8.220 -0.552 RESID 48 (K): N 118.900 118.900 116.957 1.943 RESID 48 (K): HA 4.603 4.603 4.534 0.069 RESID 48 (K): C 177.786 177.786 175.672 2.114 RESID 48 (K): CA 51.514 51.514 54.921 -3.407 RESID 48 (K): CB 28.458 28.458 31.904 -3.446 RESID 48 (K): H 7.382 7.382 7.527 -0.145 RESID 49 (N): N 115.995 115.995 117.729 -1.734 RESID 49 (N): HA 4.258 4.258 4.314 -0.056 RESID 49 (N): C 180.354 180.354 175.822 4.532 RESID 49 (N): CA 52.414 52.414 54.615 -2.201 RESID 49 (N): CB 33.322 33.322 37.474 -4.152 RESID 49 (N): H 8.021 8.021 8.234 -0.213 RESID 50 (G): N 104.621 104.621 102.168 2.453 RESID 50 (G): C 180.665 180.665 173.495 7.170 RESID 50 (G): CA 42.533 42.533 45.837 -3.304 RESID 50 (G): H 8.512 8.512 8.791 -0.279 RESID 51 (N): N 118.054 118.054 119.261 -1.207 RESID 51 (N): HA 4.799 4.799 4.640 0.159 RESID 51 (N): C 179.848 179.848 175.925 3.923 RESID 51 (N): CA 52.093 52.093 51.664 0.429 RESID 51 (N): CB 35.797 35.797 38.504 -2.707 RESID 51 (N): H 7.146 7.146 8.101 -0.955 RESID 52 (L): N 126.673 126.673 119.347 7.326 RESID 52 (L): HA 4.320 4.320 4.273 0.047 RESID 52 (L): C 176.682 176.682 177.677 -0.995 RESID 52 (L): CA 51.441 51.441 55.235 -3.794 RESID 52 (L): CB 40.462 40.462 41.633 -1.171 RESID 52 (L): H 8.607 8.607 7.777 0.830 RESID 53 (G): N 108.525 108.525 106.821 1.704 RESID 53 (G): C 182.708 182.708 173.740 8.968 RESID 53 (G): CA 41.602 41.602 45.236 -3.634 RESID 53 (G): H 8.121 8.121 7.454 0.667 RESID 54 (Y): N 114.992 114.992 123.384 -8.392 RESID 54 (Y): HA 5.182 5.182 5.171 0.011 RESID 54 (Y): C 176.195 176.195 176.200 -0.005 RESID 54 (Y): CA 55.026 55.026 57.828 -2.801 RESID 54 (Y): CB 37.395 37.395 39.577 -2.182 RESID 54 (Y): H 8.187 8.187 8.436 -0.249 RESID 55 (F): N 118.041 118.041 121.681 -3.640 RESID 55 (F): HA 5.103 5.103 4.960 0.143 RESID 55 (F): C 181.875 181.875 173.268 8.607 RESID 55 (F): CA 52.925 52.925 56.110 -3.185 RESID 55 (F): CB 38.167 38.167 41.226 -3.059 RESID 55 (F): H 9.093 9.093 8.650 0.443 RESID 56 (T): N 109.577 109.577 109.689 -0.112 RESID 56 (T): HA 5.267 5.267 3.890 1.377 RESID 56 (T): C 178.403 178.403 173.525 4.878 RESID 56 (T): CA 56.522 56.522 60.306 -3.784 RESID 56 (T): CB 69.673 69.673 71.707 -2.034 RESID 56 (T): H 7.949 7.949 7.840 0.109 RESID 57 (K): N 121.639 121.639 122.157 -0.518 RESID 57 (K): HA 3.995 3.995 4.142 -0.147 RESID 57 (K): C 176.706 176.706 176.827 -0.121 RESID 57 (K): CA 55.695 55.695 57.749 -2.054 RESID 57 (K): CB 29.384 29.384 31.369 -1.986 RESID 57 (K): H 8.703 8.703 8.521 0.182 RESID 58 (G): N 114.416 114.416 112.011 2.405 RESID 58 (G): C 180.079 180.079 174.846 5.233 RESID 58 (G): CA 42.359 42.359 45.111 -2.752 RESID 58 (G): H 10.495 10.495 8.539 1.956 RESID 59 (M): N 118.231 118.231 117.574 0.657 RESID 59 (M): HA 4.366 4.366 4.617 -0.251 RESID 59 (M): C 178.798 178.798 175.513 3.285 RESID 59 (M): CA 55.129 55.129 55.523 -0.394 RESID 59 (M): CB 32.196 32.196 33.295 -1.099 RESID 59 (M): H 7.681 7.681 8.088 -0.407 RESID 60 (M): N 118.667 118.667 117.666 1.001 RESID 60 (M): HA 4.629 4.629 4.804 -0.175 RESID 60 (M): C 178.834 178.834 175.035 3.799 RESID 60 (M): CA 49.108 49.108 53.856 -4.748 RESID 60 (M): CB 30.952 30.952 35.576 -4.624 RESID 60 (M): H 8.905 8.905 7.649 1.256 RESID 61 (V): N 114.198 114.198 117.319 -3.121 RESID 61 (V): HA 4.156 4.156 4.503 -0.347 RESID 61 (V): C 176.731 176.731 176.344 0.387 RESID 61 (V): CA 59.365 59.365 59.752 -0.387 RESID 61 (V): CB 29.681 29.681 34.218 -4.537 RESID 61 (V): H 8.062 8.062 7.999 0.063 RESID 62 (K): N 124.862 124.862 123.064 1.798 RESID 62 (K): HA 4.149 4.149 4.195 -0.046 RESID 62 (K): CA 58.246 58.246 60.171 -1.925 RESID 62 (K): CB 27.150 27.150 30.944 -3.794 RESID 62 (K): H 8.736 8.736 8.895 -0.159 RESID 63 (P): HA 4.398 4.398 4.371 0.027 RESID 63 (P): C 174.841 174.841 175.486 -0.645 RESID 63 (P): CA 62.928 62.928 63.526 -0.598 RESID 63 (P): CB 28.227 28.227 29.822 -1.595 RESID 64 (F): N 115.340 115.340 118.222 -2.882 RESID 64 (F): HA 3.634 3.634 4.510 -0.876 RESID 64 (F): C 178.782 178.782 175.159 3.623 RESID 64 (F): CA 57.693 57.693 58.946 -1.253 RESID 64 (F): CB 37.274 37.274 40.431 -3.157 RESID 64 (F): H 6.870 6.870 8.049 -1.179 RESID 65 (E): N 120.356 120.356 121.967 -1.611 RESID 65 (E): HA 3.952 3.952 4.218 -0.266 RESID 65 (E): C 177.209 177.209 178.219 -1.010 RESID 65 (E): CA 57.784 57.784 60.563 -2.780 RESID 65 (E): CB 28.089 28.089 29.965 -1.876 RESID 65 (E): H 8.429 8.429 8.691 -0.262 RESID 66 (D): N 117.560 117.560 119.568 -2.008 RESID 66 (D): HA 4.303 4.303 4.251 0.052 RESID 66 (D): C 176.337 176.337 175.964 0.373 RESID 66 (D): CA 54.027 54.027 56.888 -2.861 RESID 66 (D): CB 37.522 37.522 40.840 -3.318 RESID 66 (D): H 8.925 8.925 7.803 1.122 RESID 67 (A): N 117.959 117.959 119.007 -1.048 RESID 67 (A): HA 4.125 4.125 4.331 -0.206 RESID 67 (A): C 174.155 174.155 176.033 -1.878 RESID 67 (A): CA 51.107 51.107 51.116 -0.009 RESID 67 (A): CB 17.222 17.222 18.145 -0.923 RESID 67 (A): H 6.805 6.805 7.126 -0.321 RESID 68 (A): N 120.884 120.884 121.059 -0.175 RESID 68 (A): HA 3.673 3.673 4.144 -0.471 RESID 68 (A): C 175.535 175.535 176.646 -1.111 RESID 68 (A): CA 52.324 52.324 52.749 -0.425 RESID 68 (A): CB 15.955 15.955 20.989 -5.034 RESID 68 (A): H 8.836 8.836 7.239 1.597 RESID 69 (F): N 110.173 110.173 111.870 -1.697 RESID 69 (F): HA 4.002 4.002 4.927 -0.925 RESID 69 (F): C 178.751 178.751 175.765 2.986 RESID 69 (F): CA 58.480 58.480 56.921 1.559 RESID 69 (F): CB 34.828 34.828 40.318 -5.489 RESID 69 (F): H 8.087 8.087 7.025 1.062 RESID 70 (K): N 116.963 116.963 120.553 -3.590 RESID 70 (K): HA 4.378 4.378 4.100 0.278 RESID 70 (K): C 177.534 177.534 176.016 1.518 RESID 70 (K): CA 53.602 53.602 57.333 -3.731 RESID 70 (K): CB 31.105 31.105 31.825 -0.720 RESID 70 (K): H 6.997 6.997 7.878 -0.881 RESID 71 (L): N 118.952 118.952 119.353 -0.401 RESID 71 (L): HA 4.194 4.194 4.371 -0.177 RESID 71 (L): C 176.388 176.388 176.794 -0.406 RESID 71 (L): CA 51.970 51.970 53.925 -1.955 RESID 71 (L): CB 39.942 39.942 42.738 -2.796 RESID 71 (L): H 6.933 6.933 7.307 -0.374 RESID 72 (Q): N 121.738 121.738 117.846 3.892 RESID 72 (Q): HA 4.320 4.320 4.500 -0.180 RESID 72 (Q): C 177.973 177.973 176.235 1.738 RESID 72 (Q): CA 51.222 51.222 54.580 -3.358 RESID 72 (Q): CB 26.606 26.606 30.779 -4.173 RESID 72 (Q): H 9.040 9.040 8.212 0.828 RESID 73 (V): N 122.076 122.076 120.507 1.569 RESID 73 (V): HA 2.831 2.831 3.707 -0.876 RESID 73 (V): C 177.702 177.702 175.968 1.734 RESID 73 (V): CA 64.398 64.398 64.003 0.395 RESID 73 (V): CB 27.458 27.458 30.944 -3.486 RESID 73 (V): H 8.759 8.759 8.343 0.416 RESID 74 (G): N 117.298 117.298 115.277 2.021 RESID 74 (G): C 181.597 181.597 173.364 8.233 RESID 74 (G): CA 41.859 41.859 44.417 -2.558 RESID 74 (G): H 8.626 8.626 8.251 0.375 RESID 75 (E): N 122.135 122.135 120.559 1.576 RESID 75 (E): HA 4.136 4.136 4.563 -0.427 RESID 75 (E): C 180.891 180.891 176.051 4.840 RESID 75 (E): CA 53.363 53.363 54.835 -1.472 RESID 75 (E): CB 29.409 29.409 31.663 -2.253 RESID 75 (E): H 7.877 7.877 7.875 0.002 RESID 76 (V): N 121.950 121.950 126.851 -4.901 RESID 76 (V): HA 4.940 4.940 4.240 0.700 RESID 76 (V): C 177.920 177.920 176.076 1.844 RESID 76 (V): CA 56.931 56.931 62.942 -6.011 RESID 76 (V): CB 31.041 31.041 32.525 -1.484 RESID 76 (V): H 7.877 7.877 8.667 -0.790 RESID 77 (S): N 125.434 125.434 122.770 2.664 RESID 77 (S): HA 4.275 4.275 4.559 -0.284 RESID 77 (S): C 181.544 181.544 173.882 7.662 RESID 77 (S): CA 56.028 56.028 58.241 -2.213 RESID 77 (S): CB 62.729 62.729 64.703 -1.974 RESID 77 (S): H 9.611 9.611 9.147 0.464 RESID 78 (E): N 114.680 114.680 117.680 -3.000 RESID 78 (E): HA 4.611 4.611 4.781 -0.170 RESID 78 (E): CA 52.746 52.746 52.775 -0.029 RESID 78 (E): CB 25.504 25.504 29.784 -4.280 RESID 78 (E): H 7.589 7.589 8.551 -0.962 RESID 79 (P): HA 4.730 4.730 4.612 0.118 RESID 79 (P): C 177.642 177.642 175.720 1.922 RESID 79 (P): CA 60.478 60.478 62.794 -2.316 RESID 79 (P): CB 28.300 28.300 30.694 -2.394 RESID 80 (I): N 127.418 127.418 124.844 2.574 RESID 80 (I): HA 4.500 4.500 4.094 0.406 RESID 80 (I): C 179.315 179.315 176.070 3.245 RESID 80 (I): CA 54.708 54.708 59.854 -5.146 RESID 80 (I): CB 37.118 37.118 37.299 -0.181 RESID 80 (I): H 9.614 9.614 8.092 1.522 RESID 81 (K): N 129.156 129.156 130.255 -1.099 RESID 81 (K): HA 4.276 4.276 4.242 0.034 RESID 81 (K): C 179.186 179.186 175.400 3.786 RESID 81 (K): CA 52.880 52.880 57.007 -4.127 RESID 81 (K): CB 30.805 30.805 32.573 -1.768 RESID 81 (K): H 8.637 8.637 8.850 -0.213 RESID 82 (S): N 125.346 125.346 121.387 3.959 RESID 82 (S): HA 4.836 4.836 4.782 0.054 RESID 82 (S): C 179.369 179.369 174.104 5.265 RESID 82 (S): CA 53.893 53.893 56.291 -2.398 RESID 82 (S): CB 64.579 64.579 65.163 -0.584 RESID 82 (S): H 9.532 9.532 8.366 1.166 RESID 83 (E): N 118.760 118.760 119.206 -0.446 RESID 83 (E): HA 4.048 4.048 4.012 0.036 RESID 83 (E): C 177.803 177.803 176.775 1.028 RESID 83 (E): CA 55.358 55.358 58.676 -3.318 RESID 83 (E): CB 26.345 26.345 29.165 -2.820 RESID 83 (E): H 9.535 9.535 8.646 0.889 RESID 84 (F): N 118.360 118.360 117.860 0.500 RESID 84 (F): HA 4.528 4.528 4.539 -0.011 RESID 84 (F): C 179.367 179.367 175.826 3.541 RESID 84 (F): CA 55.118 55.118 57.717 -2.599 RESID 84 (F): CB 37.036 37.036 39.692 -2.656 RESID 84 (F): H 8.803 8.803 8.013 0.790 RESID 85 (G): N 107.365 107.365 105.705 1.660 RESID 85 (G): C 184.805 184.805 173.063 11.742 RESID 85 (G): CA 41.678 41.678 44.325 -2.647 RESID 85 (G): H 7.323 7.323 7.432 -0.109 RESID 86 (Y): N 119.303 119.303 122.878 -3.575 RESID 86 (Y): HA 4.995 4.995 4.788 0.207 RESID 86 (Y): C 180.178 180.178 175.765 4.413 RESID 86 (Y): CA 54.376 54.376 58.122 -3.746 RESID 86 (Y): CB 38.443 38.443 38.382 0.061 RESID 86 (Y): H 8.990 8.990 7.752 1.238 RESID 87 (H): N 120.588 120.588 123.982 -3.394 RESID 87 (H): HA 5.531 5.531 5.198 0.333 RESID 87 (H): CA 51.473 51.473 55.899 -4.426 RESID 87 (H): CB 28.179 28.179 31.641 -3.462 RESID 87 (H): H 9.791 9.791 8.754 1.037 RESID 88 (I): N 122.986 122.986 127.552 -4.566 RESID 88 (I): HA 4.045 4.045 4.491 -0.446 RESID 88 (I): C 179.375 179.375 175.403 3.972 RESID 88 (I): CA 59.223 59.223 58.925 0.298 RESID 88 (I): CB 37.353 37.353 36.873 0.480 RESID 88 (I): H 9.161 9.161 8.224 0.937 RESID 89 (I): N 128.220 128.220 128.858 -0.638 RESID 89 (I): HA 4.781 4.781 4.516 0.265 RESID 89 (I): C 181.174 181.174 175.062 6.112 RESID 89 (I): CA 57.728 57.728 60.920 -3.192 RESID 89 (I): CB 38.596 38.596 38.834 -0.238 RESID 89 (I): H 8.568 8.568 8.462 0.106 RESID 90 (K): N 125.284 125.284 126.594 -1.310 RESID 90 (K): HA 5.164 5.164 4.929 0.235 RESID 90 (K): C 179.565 179.565 175.387 4.178 RESID 90 (K): CA 51.371 51.371 54.418 -3.047 RESID 90 (K): CB 32.655 32.655 35.754 -3.099 RESID 90 (K): H 8.580 8.580 7.936 0.644 RESID 91 (R): N 126.331 126.331 127.160 -0.829 RESID 91 (R): HA 5.017 5.017 4.466 0.551 RESID 91 (R): C 179.376 179.376 175.506 3.870 RESID 91 (R): CA 52.913 52.913 57.565 -4.652 RESID 91 (R): CB 27.562 27.562 30.961 -3.399 RESID 91 (R): H 7.641 7.641 8.273 -0.632 RESID 92 (F): N 127.260 127.260 125.118 2.142 RESID 92 (F): HA 4.506 4.506 4.645 -0.139 RESID 92 (F): C 179.492 179.492 176.482 3.010 RESID 92 (F): CA 56.238 56.238 58.348 -2.110 RESID 92 (F): CB 39.606 39.606 40.762 -1.156 RESID 92 (F): H 9.044 9.044 8.071 0.973 N HA C CA CB H RESID 3 (S): -2.712 0.016 ----- -2.980 -3.325 0.182 RESID 4 (N): 1.692 -0.036 6.737 -2.931 -3.485 -0.179 RESID 5 (K): 1.130 0.000 4.407 -2.523 -3.127 0.539 RESID 6 (I): 2.924 0.703 9.145 -1.919 -2.480 0.208 RESID 7 (K): -0.917 0.027 0.450 -6.205 -2.138 -0.127 RESID 8 (C): -1.007 0.525 9.329 -4.079 0.177 -1.243 RESID 9 (S): 0.525 0.365 8.387 -3.554 -1.216 0.847 RESID 10 (H): 5.306 1.155 ----- -4.755 2.283 0.894 RESID 11 (I): 0.065 -0.836 8.124 -1.576 -2.728 0.077 RESID 12 (L): 0.299 -0.420 3.492 -3.495 -1.034 -0.404 RESID 13 (V): -0.267 0.316 3.486 -3.952 -2.827 1.105 RESID 14 (S): 1.455 -0.078 5.350 -0.395 -1.749 0.135 RESID 15 (K): -4.120 -0.033 1.980 -3.689 -2.676 0.170 RESID 16 (Q): 4.188 -0.813 -1.059 -1.811 -3.598 -0.107 RESID 17 (S): -0.539 -0.370 1.669 -1.985 -4.581 0.391 RESID 18 (E): 3.659 -0.230 -1.284 -3.226 -3.111 -0.896 RESID 19 (A): 2.566 -0.432 -3.653 -2.487 -4.644 -0.201 RESID 20 (L): -1.263 -0.325 -2.586 -0.546 -3.321 0.352 RESID 21 (A): 1.796 -0.200 -4.632 -1.702 -3.597 -0.635 RESID 22 (I): 1.207 -0.353 0.023 -2.208 -3.805 0.323 RESID 23 (M): 3.060 -0.302 -1.028 -2.798 -5.401 0.267 RESID 24 (E): -1.369 -0.360 -2.458 -0.369 -4.466 0.060 RESID 25 (K): 1.740 -0.166 -4.195 -2.202 -3.155 -0.428 RESID 26 (L): 2.214 0.067 -6.245 -2.376 -2.959 0.885 RESID 27 (K): 3.951 0.066 -1.168 -2.428 -2.601 0.412 RESID 28 (S): 0.098 0.080 5.584 -2.891 -3.474 -0.313 RESID 29 (G): -1.159 ----- 5.882 -2.683 ----- -0.062 RESID 30 (E): 1.864 -0.337 3.630 -0.783 -4.642 -0.088 RESID 31 (K): 1.765 -0.426 0.761 -1.093 -3.669 0.489 RESID 32 (F): 0.296 -0.584 -0.087 -2.084 -1.952 -0.167 RESID 33 (G): -3.251 ----- 3.405 -2.761 ----- 0.367 RESID 34 (K): 0.272 -0.128 -1.228 -2.399 -1.832 -0.904 RESID 35 (L): 1.868 -0.547 -1.837 -1.121 -3.795 -0.239 RESID 36 (A): -2.465 -0.368 -2.468 -2.291 -3.745 0.340 RESID 37 (K): 2.523 -0.493 -1.636 -1.166 -2.461 -0.422 RESID 38 (E): -2.396 -0.375 -0.698 -0.966 -3.178 0.375 RESID 39 (L): -5.123 0.430 -0.585 -4.907 -0.500 0.198 RESID 40 (S): -2.707 0.231 1.494 -5.296 -0.564 0.282 RESID 41 (I): -1.003 0.288 2.078 -2.623 -3.990 1.061 RESID 42 (D): -0.845 0.323 2.164 -4.580 -4.023 -0.415 RESID 43 (S): -0.478 -0.021 2.612 -2.152 -3.199 -0.199 RESID 44 (G): 1.602 ----- 6.276 -0.782 ----- 0.280 RESID 45 (S): -4.690 0.042 2.018 -2.038 -1.305 -0.340 RESID 46 (A): 6.745 -0.783 -3.261 -0.463 -2.748 0.615 RESID 47 (K): -4.876 -0.129 0.650 -2.518 -3.903 -0.552 RESID 48 (K): 1.943 0.069 2.114 -3.407 -3.446 -0.145 RESID 49 (N): -1.734 -0.056 4.532 -2.201 -4.152 -0.213 RESID 50 (G): 2.453 ----- 7.170 -3.304 ----- -0.279 RESID 51 (N): -1.207 0.159 3.923 0.429 -2.707 -0.955 RESID 52 (L): 7.326 0.047 -0.995 -3.794 -1.171 0.830 RESID 53 (G): 1.704 ----- 8.968 -3.634 ----- 0.667 RESID 54 (Y): -8.392 0.011 -0.005 -2.801 -2.182 -0.249 RESID 55 (F): -3.640 0.143 8.607 -3.185 -3.059 0.443 RESID 56 (T): -0.112 1.377 4.878 -3.784 -2.034 0.109 RESID 57 (K): -0.518 -0.147 -0.121 -2.054 -1.986 0.182 RESID 58 (G): 2.405 ----- 5.233 -2.752 ----- 1.956 RESID 59 (M): 0.657 -0.251 3.285 -0.394 -1.099 -0.407 RESID 60 (M): 1.001 -0.175 3.799 -4.748 -4.624 1.256 RESID 61 (V): -3.121 -0.347 0.387 -0.387 -4.537 0.063 RESID 62 (K): 1.798 -0.046 ----- -1.925 -3.794 -0.159 RESID 63 (P): ----- 0.027 -0.645 -0.598 -1.595 ----- RESID 64 (F): -2.882 -0.876 3.623 -1.253 -3.157 -1.179 RESID 65 (E): -1.611 -0.266 -1.010 -2.780 -1.876 -0.262 RESID 66 (D): -2.008 0.052 0.373 -2.861 -3.318 1.122 RESID 67 (A): -1.048 -0.206 -1.878 -0.009 -0.923 -0.321 RESID 68 (A): -0.175 -0.471 -1.111 -0.425 -5.034 1.597 RESID 69 (F): -1.697 -0.925 2.986 1.559 -5.489 1.062 RESID 70 (K): -3.590 0.278 1.518 -3.731 -0.720 -0.881 RESID 71 (L): -0.401 -0.177 -0.406 -1.955 -2.796 -0.374 RESID 72 (Q): 3.892 -0.180 1.738 -3.358 -4.173 0.828 RESID 73 (V): 1.569 -0.876 1.734 0.395 -3.486 0.416 RESID 74 (G): 2.021 ----- 8.233 -2.558 ----- 0.375 RESID 75 (E): 1.576 -0.427 4.840 -1.472 -2.253 0.002 RESID 76 (V): -4.901 0.700 1.844 -6.011 -1.484 -0.790 RESID 77 (S): 2.664 -0.284 7.662 -2.213 -1.974 0.464 RESID 78 (E): -3.000 -0.170 ----- -0.029 -4.280 -0.962 RESID 79 (P): ----- 0.118 1.922 -2.316 -2.394 ----- RESID 80 (I): 2.574 0.406 3.245 -5.146 -0.181 1.522 RESID 81 (K): -1.099 0.034 3.786 -4.127 -1.768 -0.213 RESID 82 (S): 3.959 0.054 5.265 -2.398 -0.584 1.166 RESID 83 (E): -0.446 0.036 1.028 -3.318 -2.820 0.889 RESID 84 (F): 0.500 -0.011 3.541 -2.599 -2.656 0.790 RESID 85 (G): 1.660 ----- 11.742 -2.647 ----- -0.109 RESID 86 (Y): -3.575 0.207 4.413 -3.746 0.061 1.238 RESID 87 (H): -3.394 0.333 ----- -4.426 -3.462 1.037 RESID 88 (I): -4.566 -0.446 3.972 0.298 0.480 0.937 RESID 89 (I): -0.638 0.265 6.112 -3.192 -0.238 0.106 RESID 90 (K): -1.310 0.235 4.178 -3.047 -3.099 0.644 RESID 91 (R): -0.829 0.551 3.870 -4.652 -3.399 -0.632 RESID 92 (F): 2.142 -0.139 3.010 -2.110 -1.156 0.973 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 88 Average Difference: 0.005 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 99 Average Difference: 0.027 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 4.277 ppm Count: 85 Average Difference: -2.310 +/- 3.621 ppm DATA CS_STAT_INFO CA RMS: 2.868 ppm Count: 91 Average Difference: 2.451 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 3.013 ppm Count: 83 Average Difference: 2.641 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 88 Average Difference: -0.176 +/- 0.660 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.534 -0.065 RESID 2 (P): CA 60.249 60.249 62.760 -2.511 RESID 2 (P): CB 29.536 29.536 32.430 -2.894 RESID 3 (S): N 116.356 116.356 118.264 -1.908 RESID 3 (S): HA 4.457 4.457 4.603 -0.146 RESID 3 (S): CA 55.255 55.255 57.920 -2.665 RESID 3 (S): CB 61.066 61.066 65.263 -4.197 RESID 3 (S): H 8.502 8.502 8.453 0.049 RESID 4 (N): N 120.863 120.863 122.367 -1.504 RESID 4 (N): HA 4.696 4.696 4.711 -0.015 RESID 4 (N): C 180.499 180.499 174.227 6.272 RESID 4 (N): CA 50.736 50.736 53.642 -2.906 RESID 4 (N): CB 35.801 35.801 39.397 -3.596 RESID 4 (N): H 8.463 8.463 8.911 -0.448 RESID 5 (K): N 119.444 119.444 117.824 1.620 RESID 5 (K): HA 5.096 5.096 5.153 -0.057 RESID 5 (K): C 179.306 179.306 174.939 4.367 RESID 5 (K): CA 51.949 51.949 54.508 -2.559 RESID 5 (K): CB 32.641 32.641 35.564 -2.923 RESID 5 (K): H 7.965 7.965 7.417 0.548 RESID 6 (I): N 115.941 115.941 112.943 2.998 RESID 6 (I): HA 4.561 4.561 3.767 0.794 RESID 6 (I): C 183.130 183.130 174.010 9.120 RESID 6 (I): CA 56.718 56.718 58.586 -1.868 RESID 6 (I): CB 39.704 39.704 42.168 -2.464 RESID 6 (I): H 8.133 8.133 7.840 0.293 RESID 7 (K): N 122.265 122.265 123.932 -1.667 RESID 7 (K): HA 4.755 4.755 4.641 0.114 RESID 7 (K): C 177.364 177.364 176.925 0.439 RESID 7 (K): CA 51.228 51.228 57.572 -6.344 RESID 7 (K): CB 31.186 31.186 33.162 -1.976 RESID 7 (K): H 8.155 8.155 8.304 -0.149 RESID 8 (C): N 118.452 118.452 119.078 -0.626 RESID 8 (C): HA 5.755 5.755 5.252 0.503 RESID 8 (C): C 181.803 181.803 172.538 9.265 RESID 8 (C): CA 53.600 53.600 57.271 -3.671 RESID 8 (C): CB 30.585 30.585 30.591 -0.006 RESID 8 (C): H 7.243 7.243 8.434 -1.191 RESID 9 (S): N 115.559 115.559 114.965 0.594 RESID 9 (S): HA 5.777 5.777 5.409 0.368 RESID 9 (S): C 181.609 181.609 173.356 8.253 RESID 9 (S): CA 53.256 53.256 56.111 -2.855 RESID 9 (S): CB 64.431 64.431 65.834 -1.403 RESID 9 (S): H 9.148 9.148 8.655 0.493 RESID 10 (H): N 119.227 119.227 112.193 7.034 RESID 10 (H): HA 6.491 6.491 5.426 1.065 RESID 10 (H): CA 51.244 51.244 55.965 -4.721 RESID 10 (H): CB 34.648 34.648 32.388 2.260 RESID 10 (H): H 9.626 9.626 8.624 1.002 RESID 11 (I): N 121.859 121.859 121.702 0.157 RESID 11 (I): HA 3.408 3.408 4.252 -0.844 RESID 11 (I): C 182.235 182.235 174.116 8.119 RESID 11 (I): CA 58.608 58.608 60.208 -1.600 RESID 11 (I): CB 38.557 38.557 41.378 -2.821 RESID 11 (I): H 8.978 8.978 8.924 0.054 RESID 12 (L): N 128.789 128.789 128.469 0.320 RESID 12 (L): HA 5.048 5.048 5.465 -0.417 RESID 12 (L): C 180.111 180.111 176.723 3.388 RESID 12 (L): CA 49.529 49.529 53.091 -3.562 RESID 12 (L): CB 42.274 42.274 42.964 -0.690 RESID 12 (L): H 7.659 7.659 8.034 -0.375 RESID 13 (V): N 117.652 117.652 120.726 -3.074 RESID 13 (V): HA 4.923 4.923 4.758 0.165 RESID 13 (V): C 178.956 178.956 176.014 2.942 RESID 13 (V): CA 56.356 56.356 60.125 -3.769 RESID 13 (V): CB 32.245 32.245 34.349 -2.104 RESID 13 (V): H 8.916 8.916 7.854 1.062 RESID 14 (S): N 115.236 115.236 114.076 1.160 RESID 14 (S): HA 4.591 4.591 4.624 -0.033 RESID 14 (S): C 179.440 179.440 173.658 5.782 RESID 14 (S): CA 58.302 58.302 59.116 -0.814 RESID 14 (S): CB 61.585 61.585 63.446 -1.861 RESID 14 (S): H 8.799 8.799 8.507 0.292 RESID 15 (K): N 117.100 117.100 118.139 -1.039 RESID 15 (K): HA 4.813 4.813 4.859 -0.046 RESID 15 (K): C 178.183 178.183 176.114 2.069 RESID 15 (K): CA 51.798 51.798 54.965 -3.167 RESID 15 (K): CB 32.956 32.956 34.371 -1.415 RESID 15 (K): H 7.749 7.749 7.797 -0.048 RESID 16 (Q): N 126.339 126.339 122.736 3.603 RESID 16 (Q): HA 2.545 2.545 3.382 -0.837 RESID 16 (Q): C 176.604 176.604 177.833 -1.229 RESID 16 (Q): CA 56.439 56.439 58.608 -2.169 RESID 16 (Q): CB 24.764 24.764 27.570 -2.806 RESID 16 (Q): H 8.810 8.810 9.151 -0.341 RESID 17 (S): N 112.691 112.691 114.863 -2.172 RESID 17 (S): HA 3.841 3.841 4.122 -0.281 RESID 17 (S): C 176.880 176.880 175.386 1.494 RESID 17 (S): CA 58.169 58.169 60.660 -2.491 RESID 17 (S): CB 58.144 58.144 62.797 -4.653 RESID 17 (S): H 8.637 8.637 8.519 0.118 RESID 18 (E): N 122.640 122.640 120.347 2.293 RESID 18 (E): HA 4.044 4.044 4.265 -0.221 RESID 18 (E): C 176.035 176.035 177.338 -1.303 RESID 18 (E): CA 55.051 55.051 57.898 -2.847 RESID 18 (E): CB 26.903 26.903 30.049 -3.146 RESID 18 (E): H 6.560 6.560 7.567 -1.007 RESID 19 (A): N 122.963 122.963 121.984 0.979 RESID 19 (A): HA 3.805 3.805 4.095 -0.290 RESID 19 (A): C 175.728 175.728 179.884 -4.156 RESID 19 (A): CA 51.950 51.950 55.030 -3.080 RESID 19 (A): CB 14.490 14.490 18.805 -4.315 RESID 19 (A): H 7.435 7.435 7.628 -0.193 RESID 20 (L): N 117.683 117.683 119.294 -1.611 RESID 20 (L): HA 3.901 3.901 4.063 -0.162 RESID 20 (L): C 174.983 174.983 178.435 -3.452 RESID 20 (L): CA 55.009 55.009 56.709 -1.700 RESID 20 (L): CB 38.841 38.841 41.985 -3.144 RESID 20 (L): H 8.204 8.204 8.442 -0.238 RESID 21 (A): N 122.191 122.191 122.268 -0.077 RESID 21 (A): HA 4.144 4.144 4.087 0.057 RESID 21 (A): C 173.510 173.510 179.014 -5.504 RESID 21 (A): CA 52.086 52.086 54.622 -2.536 RESID 21 (A): CB 14.862 14.862 17.745 -2.883 RESID 21 (A): H 7.432 7.432 8.182 -0.750 RESID 22 (I): N 120.079 120.079 118.163 1.916 RESID 22 (I): HA 3.403 3.403 3.831 -0.428 RESID 22 (I): C 177.128 177.128 177.349 -0.221 RESID 22 (I): CA 62.278 62.278 63.051 -0.773 RESID 22 (I): CB 34.307 34.307 37.170 -2.863 RESID 22 (I): H 7.649 7.649 7.521 0.128 RESID 23 (M): N 118.682 118.682 115.951 2.731 RESID 23 (M): HA 4.260 4.260 4.528 -0.268 RESID 23 (M): C 175.086 175.086 176.652 -1.566 RESID 23 (M): CA 54.737 54.737 57.656 -2.919 RESID 23 (M): CB 27.240 27.240 33.082 -5.842 RESID 23 (M): H 8.008 8.008 7.653 0.355 RESID 24 (E): N 118.261 118.261 118.637 -0.376 RESID 24 (E): HA 4.005 4.005 4.228 -0.223 RESID 24 (E): C 175.157 175.157 178.414 -3.257 RESID 24 (E): CA 56.463 56.463 57.996 -1.533 RESID 24 (E): CB 26.251 26.251 29.873 -3.623 RESID 24 (E): H 7.527 7.527 7.675 -0.148 RESID 25 (K): N 121.138 121.138 120.614 0.524 RESID 25 (K): HA 4.009 4.009 4.058 -0.049 RESID 25 (K): C 174.603 174.603 179.159 -4.556 RESID 25 (K): CA 56.861 56.861 59.426 -2.565 RESID 25 (K): CB 29.809 29.809 32.485 -2.676 RESID 25 (K): H 7.645 7.645 8.190 -0.545 RESID 26 (L): N 121.410 121.410 118.707 2.703 RESID 26 (L): HA 4.181 4.181 4.135 0.046 RESID 26 (L): C 172.921 172.921 179.345 -6.424 RESID 26 (L): CA 54.907 54.907 57.008 -2.100 RESID 26 (L): CB 38.505 38.505 41.508 -3.003 RESID 26 (L): H 8.617 8.617 7.696 0.921 RESID 27 (K): N 121.975 121.975 119.351 2.624 RESID 27 (K): HA 4.023 4.023 4.042 -0.019 RESID 27 (K): C 176.493 176.493 177.561 -1.068 RESID 27 (K): CA 56.612 56.612 58.711 -2.099 RESID 27 (K): CB 29.258 29.258 31.961 -2.703 RESID 27 (K): H 8.239 8.239 7.862 0.377 RESID 28 (S): N 113.123 113.123 111.934 1.189 RESID 28 (S): HA 4.472 4.472 4.429 0.043 RESID 28 (S): C 180.378 180.378 174.754 5.624 RESID 28 (S): CA 56.232 56.232 59.582 -3.350 RESID 28 (S): CB 60.798 60.798 64.400 -3.602 RESID 28 (S): H 7.620 7.620 7.744 -0.124 RESID 29 (G): N 107.497 107.497 109.627 -2.130 RESID 29 (G): C 179.552 179.552 173.134 6.418 RESID 29 (G): CA 42.048 42.048 44.827 -2.779 RESID 29 (G): H 7.667 7.667 7.749 -0.082 RESID 30 (E): N 121.320 121.320 119.176 2.144 RESID 30 (E): HA 4.223 4.223 4.639 -0.416 RESID 30 (E): C 178.900 178.900 175.134 3.766 RESID 30 (E): CA 54.202 54.202 54.747 -0.545 RESID 30 (E): CB 27.081 27.081 32.055 -4.974 RESID 30 (E): H 7.690 7.690 7.792 -0.102 RESID 31 (K): N 122.239 122.239 120.445 1.794 RESID 31 (K): HA 4.231 4.231 4.693 -0.462 RESID 31 (K): C 177.152 177.152 176.378 0.774 RESID 31 (K): CA 53.334 53.334 54.423 -1.089 RESID 31 (K): CB 30.136 30.136 33.701 -3.565 RESID 31 (K): H 8.793 8.793 8.349 0.444 RESID 32 (F): N 126.167 126.167 125.738 0.429 RESID 32 (F): HA 3.635 3.635 4.261 -0.626 RESID 32 (F): C 177.437 177.437 177.201 0.236 RESID 32 (F): CA 60.082 60.082 61.460 -1.378 RESID 32 (F): CB 37.526 37.526 39.303 -1.777 RESID 32 (F): H 9.002 9.002 9.095 -0.093 RESID 33 (G): N 103.648 103.648 106.511 -2.863 RESID 33 (G): C 179.280 179.280 175.855 3.425 RESID 33 (G): CA 44.159 44.159 46.958 -2.799 RESID 33 (G): H 9.168 9.168 8.716 0.452 RESID 34 (K): N 120.972 120.972 119.709 1.263 RESID 34 (K): HA 3.970 3.970 4.131 -0.161 RESID 34 (K): C 176.326 176.326 177.414 -1.088 RESID 34 (K): CA 56.242 56.242 58.563 -2.321 RESID 34 (K): CB 30.335 30.335 31.889 -1.554 RESID 34 (K): H 6.642 6.642 8.427 -1.785 RESID 35 (L): N 118.154 118.154 116.035 2.119 RESID 35 (L): HA 3.903 3.903 4.479 -0.576 RESID 35 (L): C 175.872 175.872 177.855 -1.983 RESID 35 (L): CA 54.492 54.492 55.482 -0.990 RESID 35 (L): CB 38.770 38.770 42.580 -3.810 RESID 35 (L): H 7.425 7.425 7.465 -0.040 RESID 36 (A): N 120.438 120.438 122.691 -2.253 RESID 36 (A): HA 3.690 3.690 4.015 -0.325 RESID 36 (A): C 176.117 176.117 178.551 -2.434 RESID 36 (A): CA 52.574 52.574 54.950 -2.376 RESID 36 (A): CB 14.731 14.731 18.458 -3.727 RESID 36 (A): H 8.229 8.229 7.931 0.298 RESID 37 (K): N 116.463 116.463 115.123 1.340 RESID 37 (K): HA 4.047 4.047 4.496 -0.449 RESID 37 (K): C 175.232 175.232 176.215 -0.983 RESID 37 (K): CA 56.418 56.418 57.258 -0.840 RESID 37 (K): CB 29.957 29.957 32.173 -2.216 RESID 37 (K): H 7.568 7.568 7.914 -0.346 RESID 38 (E): N 115.319 115.319 118.041 -2.722 RESID 38 (E): HA 4.034 4.034 4.422 -0.388 RESID 38 (E): C 176.423 176.423 177.308 -0.885 RESID 38 (E): CA 55.769 55.769 56.658 -0.889 RESID 38 (E): CB 28.289 28.289 31.447 -3.158 RESID 38 (E): H 7.766 7.766 7.470 0.296 RESID 39 (L): N 114.689 114.689 120.103 -5.414 RESID 39 (L): HA 4.495 4.495 4.049 0.446 RESID 39 (L): C 177.452 177.452 177.943 -0.491 RESID 39 (L): CA 52.045 52.045 56.989 -4.944 RESID 39 (L): CB 41.820 41.820 42.355 -0.535 RESID 39 (L): H 8.214 8.214 8.014 0.200 RESID 40 (S): N 110.112 110.112 112.737 -2.625 RESID 40 (S): HA 4.617 4.617 4.379 0.238 RESID 40 (S): C 177.179 177.179 175.719 1.460 RESID 40 (S): CA 54.102 54.102 59.398 -5.296 RESID 40 (S): CB 62.559 62.559 63.163 -0.604 RESID 40 (S): H 7.848 7.848 7.531 0.317 RESID 41 (I): N 119.941 119.941 121.187 -1.246 RESID 41 (I): HA 4.370 4.370 4.061 0.309 RESID 41 (I): C 178.010 178.010 175.899 2.111 RESID 41 (I): CA 58.878 58.878 61.515 -2.637 RESID 41 (I): CB 34.345 34.345 38.386 -4.041 RESID 41 (I): H 9.126 9.126 8.051 1.075 RESID 42 (D): N 120.547 120.547 121.168 -0.621 RESID 42 (D): HA 4.833 4.833 4.471 0.362 RESID 42 (D): C 179.215 179.215 177.262 1.953 RESID 42 (D): CA 49.318 49.318 54.183 -4.865 RESID 42 (D): CB 37.216 37.216 41.314 -4.098 RESID 42 (D): H 7.476 7.476 7.843 -0.367 RESID 43 (S): N 122.805 122.805 122.945 -0.140 RESID 43 (S): HA 4.115 4.115 4.193 -0.078 RESID 43 (S): C 178.349 178.349 175.765 2.584 RESID 43 (S): CA 58.425 58.425 60.607 -2.182 RESID 43 (S): CB 59.904 59.904 63.111 -3.207 RESID 43 (S): H 8.215 8.215 8.480 -0.265 RESID 44 (G): N 107.974 107.974 108.883 -0.909 RESID 44 (G): C 179.677 179.677 173.568 6.109 RESID 44 (G): CA 43.811 43.811 44.575 -0.764 RESID 44 (G): H 8.384 8.384 7.954 0.430 RESID 45 (S): N 110.539 110.539 115.220 -4.681 RESID 45 (S): HA 4.493 4.493 4.489 0.004 RESID 45 (S): C 176.530 176.530 174.745 1.785 RESID 45 (S): CA 56.718 56.718 58.909 -2.191 RESID 45 (S): CB 62.291 62.291 63.817 -1.526 RESID 45 (S): H 7.177 7.177 7.587 -0.410 RESID 46 (A): N 132.579 132.579 125.956 6.623 RESID 46 (A): HA 3.738 3.738 4.473 -0.735 RESID 46 (A): C 175.404 175.404 178.809 -3.405 RESID 46 (A): CA 54.187 54.187 54.702 -0.514 RESID 46 (A): CB 15.937 15.937 18.655 -2.718 RESID 46 (A): H 8.726 8.726 7.987 0.739 RESID 47 (K): N 111.990 111.990 117.739 -5.749 RESID 47 (K): HA 4.107 4.107 4.194 -0.087 RESID 47 (K): C 177.450 177.450 177.154 0.296 RESID 47 (K): CA 55.109 55.109 58.044 -2.935 RESID 47 (K): CB 28.849 28.849 32.842 -3.993 RESID 47 (K): H 7.668 7.668 8.204 -0.536 RESID 48 (K): N 118.900 118.900 116.652 2.248 RESID 48 (K): HA 4.603 4.603 4.545 0.058 RESID 48 (K): C 177.786 177.786 175.705 2.081 RESID 48 (K): CA 51.514 51.514 54.899 -3.385 RESID 48 (K): CB 28.458 28.458 31.809 -3.351 RESID 48 (K): H 7.382 7.382 7.601 -0.219 RESID 49 (N): N 115.995 115.995 117.813 -1.818 RESID 49 (N): HA 4.258 4.258 4.307 -0.049 RESID 49 (N): C 180.354 180.354 175.772 4.582 RESID 49 (N): CA 52.414 52.414 54.638 -2.224 RESID 49 (N): CB 33.322 33.322 37.421 -4.099 RESID 49 (N): H 8.021 8.021 8.183 -0.162 RESID 50 (G): N 104.621 104.621 103.227 1.394 RESID 50 (G): C 180.665 180.665 173.500 7.165 RESID 50 (G): CA 42.533 42.533 45.846 -3.313 RESID 50 (G): H 8.512 8.512 8.800 -0.288 RESID 51 (N): N 118.054 118.054 119.116 -1.062 RESID 51 (N): HA 4.799 4.799 4.597 0.202 RESID 51 (N): C 179.848 179.848 175.261 4.587 RESID 51 (N): CA 52.093 52.093 52.255 -0.162 RESID 51 (N): CB 35.797 35.797 38.192 -2.395 RESID 51 (N): H 7.146 7.146 8.182 -1.036 RESID 52 (L): N 126.673 126.673 118.936 7.737 RESID 52 (L): HA 4.320 4.320 4.238 0.082 RESID 52 (L): C 176.682 176.682 177.542 -0.860 RESID 52 (L): CA 51.441 51.441 55.303 -3.862 RESID 52 (L): CB 40.462 40.462 41.716 -1.254 RESID 52 (L): H 8.607 8.607 7.793 0.814 RESID 53 (G): N 108.525 108.525 106.890 1.635 RESID 53 (G): C 182.708 182.708 174.004 8.704 RESID 53 (G): CA 41.602 41.602 45.226 -3.624 RESID 53 (G): H 8.121 8.121 7.419 0.702 RESID 54 (Y): N 114.992 114.992 122.526 -7.534 RESID 54 (Y): HA 5.182 5.182 5.025 0.157 RESID 54 (Y): C 176.195 176.195 176.896 -0.701 RESID 54 (Y): CA 55.026 55.026 57.462 -2.436 RESID 54 (Y): CB 37.395 37.395 39.159 -1.764 RESID 54 (Y): H 8.187 8.187 8.344 -0.157 RESID 55 (F): N 118.041 118.041 123.091 -5.050 RESID 55 (F): HA 5.103 5.103 5.120 -0.017 RESID 55 (F): C 181.875 181.875 173.304 8.571 RESID 55 (F): CA 52.925 52.925 56.262 -3.337 RESID 55 (F): CB 38.167 38.167 42.095 -3.928 RESID 55 (F): H 9.093 9.093 8.753 0.340 RESID 56 (T): N 109.577 109.577 107.795 1.782 RESID 56 (T): HA 5.267 5.267 4.016 1.251 RESID 56 (T): C 178.403 178.403 173.268 5.135 RESID 56 (T): CA 56.522 56.522 59.622 -3.100 RESID 56 (T): CB 69.673 69.673 71.085 -1.412 RESID 56 (T): H 7.949 7.949 7.809 0.140 RESID 57 (K): N 121.639 121.639 120.914 0.725 RESID 57 (K): HA 3.995 3.995 4.394 -0.399 RESID 57 (K): C 176.706 176.706 176.754 -0.048 RESID 57 (K): CA 55.695 55.695 57.020 -1.325 RESID 57 (K): CB 29.384 29.384 32.098 -2.714 RESID 57 (K): H 8.703 8.703 8.587 0.116 RESID 58 (G): N 114.416 114.416 113.027 1.389 RESID 58 (G): C 180.079 180.079 174.705 5.374 RESID 58 (G): CA 42.359 42.359 45.192 -2.833 RESID 58 (G): H 10.495 10.495 9.147 1.348 RESID 59 (M): N 118.231 118.231 117.881 0.350 RESID 59 (M): HA 4.366 4.366 4.704 -0.338 RESID 59 (M): C 178.798 178.798 175.766 3.032 RESID 59 (M): CA 55.129 55.129 55.522 -0.393 RESID 59 (M): CB 32.196 32.196 33.583 -1.387 RESID 59 (M): H 7.681 7.681 8.224 -0.543 RESID 60 (M): N 118.667 118.667 117.926 0.741 RESID 60 (M): HA 4.629 4.629 4.836 -0.207 RESID 60 (M): C 178.834 178.834 174.846 3.988 RESID 60 (M): CA 49.108 49.108 53.951 -4.843 RESID 60 (M): CB 30.952 30.952 35.225 -4.273 RESID 60 (M): H 8.905 8.905 7.851 1.054 RESID 61 (V): N 114.198 114.198 116.255 -2.057 RESID 61 (V): HA 4.156 4.156 4.579 -0.423 RESID 61 (V): C 176.731 176.731 176.584 0.147 RESID 61 (V): CA 59.365 59.365 60.071 -0.706 RESID 61 (V): CB 29.681 29.681 33.967 -4.286 RESID 61 (V): H 8.062 8.062 8.017 0.045 RESID 62 (K): N 124.862 124.862 123.408 1.454 RESID 62 (K): HA 4.149 4.149 4.193 -0.044 RESID 62 (K): CA 58.246 58.246 59.239 -0.993 RESID 62 (K): CB 27.150 27.150 30.387 -3.237 RESID 62 (K): H 8.736 8.736 8.851 -0.115 RESID 63 (P): HA 4.398 4.398 4.371 0.027 RESID 63 (P): C 174.841 174.841 175.517 -0.676 RESID 63 (P): CA 62.928 62.928 63.318 -0.390 RESID 63 (P): CB 28.227 28.227 29.904 -1.677 RESID 64 (F): N 115.340 115.340 118.197 -2.857 RESID 64 (F): HA 3.634 3.634 4.450 -0.816 RESID 64 (F): C 178.782 178.782 175.105 3.677 RESID 64 (F): CA 57.693 57.693 58.873 -1.180 RESID 64 (F): CB 37.274 37.274 40.461 -3.187 RESID 64 (F): H 6.870 6.870 7.996 -1.126 RESID 65 (E): N 120.356 120.356 121.633 -1.277 RESID 65 (E): HA 3.952 3.952 4.017 -0.065 RESID 65 (E): C 177.209 177.209 178.054 -0.845 RESID 65 (E): CA 57.784 57.784 60.180 -2.396 RESID 65 (E): CB 28.089 28.089 29.833 -1.744 RESID 65 (E): H 8.429 8.429 8.646 -0.217 RESID 66 (D): N 117.560 117.560 119.590 -2.030 RESID 66 (D): HA 4.303 4.303 4.257 0.046 RESID 66 (D): C 176.337 176.337 175.829 0.508 RESID 66 (D): CA 54.027 54.027 56.612 -2.585 RESID 66 (D): CB 37.522 37.522 40.878 -3.356 RESID 66 (D): H 8.925 8.925 7.734 1.191 RESID 67 (A): N 117.959 117.959 118.810 -0.851 RESID 67 (A): HA 4.125 4.125 4.359 -0.234 RESID 67 (A): C 174.155 174.155 176.006 -1.851 RESID 67 (A): CA 51.107 51.107 51.151 -0.044 RESID 67 (A): CB 17.222 17.222 18.460 -1.238 RESID 67 (A): H 6.805 6.805 6.952 -0.147 RESID 68 (A): N 120.884 120.884 120.730 0.154 RESID 68 (A): HA 3.673 3.673 4.060 -0.387 RESID 68 (A): C 175.535 175.535 176.486 -0.951 RESID 68 (A): CA 52.324 52.324 52.379 -0.055 RESID 68 (A): CB 15.955 15.955 20.612 -4.657 RESID 68 (A): H 8.836 8.836 6.877 1.959 RESID 69 (F): N 110.173 110.173 112.146 -1.973 RESID 69 (F): HA 4.002 4.002 4.870 -0.868 RESID 69 (F): C 178.751 178.751 175.688 3.063 RESID 69 (F): CA 58.480 58.480 55.885 2.595 RESID 69 (F): CB 34.828 34.828 39.669 -4.841 RESID 69 (F): H 8.087 8.087 6.733 1.354 RESID 70 (K): N 116.963 116.963 120.207 -3.244 RESID 70 (K): HA 4.378 4.378 4.476 -0.098 RESID 70 (K): C 177.534 177.534 176.141 1.393 RESID 70 (K): CA 53.602 53.602 56.987 -3.385 RESID 70 (K): CB 31.105 31.105 32.017 -0.912 RESID 70 (K): H 6.997 6.997 8.340 -1.343 RESID 71 (L): N 118.952 118.952 119.169 -0.217 RESID 71 (L): HA 4.194 4.194 4.551 -0.357 RESID 71 (L): C 176.388 176.388 175.927 0.461 RESID 71 (L): CA 51.970 51.970 53.350 -1.380 RESID 71 (L): CB 39.942 39.942 43.326 -3.384 RESID 71 (L): H 6.933 6.933 7.356 -0.423 RESID 72 (Q): N 121.738 121.738 118.807 2.931 RESID 72 (Q): HA 4.320 4.320 4.421 -0.101 RESID 72 (Q): C 177.973 177.973 175.849 2.124 RESID 72 (Q): CA 51.222 51.222 54.648 -3.426 RESID 72 (Q): CB 26.606 26.606 30.933 -4.327 RESID 72 (Q): H 9.040 9.040 8.411 0.629 RESID 73 (V): N 122.076 122.076 121.151 0.925 RESID 73 (V): HA 2.831 2.831 3.780 -0.949 RESID 73 (V): C 177.702 177.702 176.443 1.259 RESID 73 (V): CA 64.398 64.398 64.523 -0.125 RESID 73 (V): CB 27.458 27.458 30.680 -3.222 RESID 73 (V): H 8.759 8.759 8.454 0.305 RESID 74 (G): N 117.298 117.298 114.766 2.532 RESID 74 (G): C 181.597 181.597 173.419 8.178 RESID 74 (G): CA 41.859 41.859 44.492 -2.632 RESID 74 (G): H 8.626 8.626 8.440 0.186 RESID 75 (E): N 122.135 122.135 119.736 2.399 RESID 75 (E): HA 4.136 4.136 4.630 -0.494 RESID 75 (E): C 180.891 180.891 175.463 5.428 RESID 75 (E): CA 53.363 53.363 54.649 -1.286 RESID 75 (E): CB 29.409 29.409 32.846 -3.437 RESID 75 (E): H 7.877 7.877 7.954 -0.077 RESID 76 (V): N 121.950 121.950 123.711 -1.761 RESID 76 (V): HA 4.940 4.940 4.408 0.532 RESID 76 (V): C 177.920 177.920 176.360 1.560 RESID 76 (V): CA 56.931 56.931 62.020 -5.089 RESID 76 (V): CB 31.041 31.041 33.146 -2.105 RESID 76 (V): H 7.877 7.877 8.453 -0.576 RESID 77 (S): N 125.434 125.434 123.237 2.197 RESID 77 (S): HA 4.275 4.275 4.523 -0.248 RESID 77 (S): C 181.544 181.544 174.283 7.261 RESID 77 (S): CA 56.028 56.028 57.739 -1.711 RESID 77 (S): CB 62.729 62.729 65.226 -2.497 RESID 77 (S): H 9.611 9.611 9.111 0.500 RESID 78 (E): N 114.680 114.680 116.676 -1.996 RESID 78 (E): HA 4.611 4.611 4.848 -0.237 RESID 78 (E): CA 52.746 52.746 52.396 0.350 RESID 78 (E): CB 25.504 25.504 29.896 -4.393 RESID 78 (E): H 7.589 7.589 8.563 -0.974 RESID 79 (P): HA 4.730 4.730 4.516 0.214 RESID 79 (P): C 177.642 177.642 175.736 1.906 RESID 79 (P): CA 60.478 60.478 62.800 -2.322 RESID 79 (P): CB 28.300 28.300 30.778 -2.478 RESID 80 (I): N 127.418 127.418 124.899 2.519 RESID 80 (I): HA 4.500 4.500 4.084 0.416 RESID 80 (I): C 179.315 179.315 176.005 3.310 RESID 80 (I): CA 54.708 54.708 59.908 -5.200 RESID 80 (I): CB 37.118 37.118 37.220 -0.102 RESID 80 (I): H 9.614 9.614 8.076 1.538 RESID 81 (K): N 129.156 129.156 131.407 -2.251 RESID 81 (K): HA 4.276 4.276 4.173 0.103 RESID 81 (K): C 179.186 179.186 175.511 3.675 RESID 81 (K): CA 52.880 52.880 56.941 -4.061 RESID 81 (K): CB 30.805 30.805 32.554 -1.749 RESID 81 (K): H 8.637 8.637 8.808 -0.171 RESID 82 (S): N 125.346 125.346 123.350 1.996 RESID 82 (S): HA 4.836 4.836 4.778 0.058 RESID 82 (S): C 179.369 179.369 174.374 4.995 RESID 82 (S): CA 53.893 53.893 56.788 -2.895 RESID 82 (S): CB 64.579 64.579 66.093 -1.514 RESID 82 (S): H 9.532 9.532 8.480 1.052 RESID 83 (E): N 118.760 118.760 118.856 -0.096 RESID 83 (E): HA 4.048 4.048 4.019 0.029 RESID 83 (E): C 177.803 177.803 177.071 0.732 RESID 83 (E): CA 55.358 55.358 58.447 -3.089 RESID 83 (E): CB 26.345 26.345 29.135 -2.790 RESID 83 (E): H 9.535 9.535 8.511 1.024 RESID 84 (F): N 118.360 118.360 117.670 0.690 RESID 84 (F): HA 4.528 4.528 4.558 -0.030 RESID 84 (F): C 179.367 179.367 175.750 3.617 RESID 84 (F): CA 55.118 55.118 57.648 -2.530 RESID 84 (F): CB 37.036 37.036 39.712 -2.676 RESID 84 (F): H 8.803 8.803 7.606 1.197 RESID 85 (G): N 107.365 107.365 105.998 1.367 RESID 85 (G): C 184.805 184.805 173.006 11.799 RESID 85 (G): CA 41.678 41.678 44.289 -2.611 RESID 85 (G): H 7.323 7.323 7.157 0.166 RESID 86 (Y): N 119.303 119.303 122.965 -3.662 RESID 86 (Y): HA 4.995 4.995 4.763 0.232 RESID 86 (Y): C 180.178 180.178 175.774 4.404 RESID 86 (Y): CA 54.376 54.376 58.374 -3.998 RESID 86 (Y): CB 38.443 38.443 38.481 -0.038 RESID 86 (Y): H 8.990 8.990 7.895 1.095 RESID 87 (H): N 120.588 120.588 124.015 -3.427 RESID 87 (H): HA 5.531 5.531 5.172 0.359 RESID 87 (H): CA 51.473 51.473 55.920 -4.447 RESID 87 (H): CB 28.179 28.179 31.443 -3.264 RESID 87 (H): H 9.791 9.791 8.690 1.101 RESID 88 (I): N 122.986 122.986 127.518 -4.532 RESID 88 (I): HA 4.045 4.045 4.481 -0.436 RESID 88 (I): C 179.375 179.375 175.693 3.682 RESID 88 (I): CA 59.223 59.223 59.273 -0.050 RESID 88 (I): CB 37.353 37.353 36.581 0.772 RESID 88 (I): H 9.161 9.161 8.241 0.920 RESID 89 (I): N 128.220 128.220 128.832 -0.612 RESID 89 (I): HA 4.781 4.781 4.521 0.260 RESID 89 (I): C 181.174 181.174 174.931 6.243 RESID 89 (I): CA 57.728 57.728 61.069 -3.341 RESID 89 (I): CB 38.596 38.596 38.619 -0.023 RESID 89 (I): H 8.568 8.568 8.111 0.457 RESID 90 (K): N 125.284 125.284 126.651 -1.367 RESID 90 (K): HA 5.164 5.164 5.108 0.056 RESID 90 (K): C 179.565 179.565 175.508 4.057 RESID 90 (K): CA 51.371 51.371 54.337 -2.966 RESID 90 (K): CB 32.655 32.655 35.917 -3.262 RESID 90 (K): H 8.580 8.580 7.847 0.733 RESID 91 (R): N 126.331 126.331 127.036 -0.705 RESID 91 (R): HA 5.017 5.017 4.415 0.602 RESID 91 (R): C 179.376 179.376 175.405 3.971 RESID 91 (R): CA 52.913 52.913 57.715 -4.802 RESID 91 (R): CB 27.562 27.562 30.992 -3.430 RESID 91 (R): H 7.641 7.641 8.209 -0.568 RESID 92 (F): N 127.260 127.260 123.397 3.863 RESID 92 (F): HA 4.506 4.506 4.547 -0.041 RESID 92 (F): C 179.492 179.492 176.290 3.202 RESID 92 (F): CA 56.238 56.238 57.858 -1.620 RESID 92 (F): CB 39.606 39.606 41.176 -1.570 RESID 92 (F): H 9.044 9.044 8.219 0.825 N HA C CA CB H RESID 3 (S): -1.908 -0.146 ----- -2.665 -4.197 0.049 RESID 4 (N): -1.504 -0.015 6.272 -2.906 -3.596 -0.448 RESID 5 (K): 1.620 -0.057 4.367 -2.559 -2.923 0.548 RESID 6 (I): 2.998 0.794 9.120 -1.868 -2.464 0.293 RESID 7 (K): -1.667 0.114 0.439 -6.344 -1.976 -0.149 RESID 8 (C): -0.626 0.503 9.265 -3.671 -0.006 -1.191 RESID 9 (S): 0.594 0.368 8.253 -2.855 -1.403 0.493 RESID 10 (H): 7.034 1.065 ----- -4.721 2.260 1.002 RESID 11 (I): 0.157 -0.844 8.119 -1.600 -2.821 0.054 RESID 12 (L): 0.320 -0.417 3.388 -3.562 -0.690 -0.375 RESID 13 (V): -3.074 0.165 2.942 -3.769 -2.104 1.062 RESID 14 (S): 1.160 -0.033 5.782 -0.814 -1.861 0.292 RESID 15 (K): -1.039 -0.046 2.069 -3.167 -1.415 -0.048 RESID 16 (Q): 3.603 -0.837 -1.229 -2.169 -2.806 -0.341 RESID 17 (S): -2.172 -0.281 1.494 -2.491 -4.653 0.118 RESID 18 (E): 2.293 -0.221 -1.303 -2.847 -3.146 -1.007 RESID 19 (A): 0.979 -0.290 -4.156 -3.080 -4.315 -0.193 RESID 20 (L): -1.611 -0.162 -3.452 -1.700 -3.144 -0.238 RESID 21 (A): -0.077 0.057 -5.504 -2.536 -2.883 -0.750 RESID 22 (I): 1.916 -0.428 -0.221 -0.773 -2.863 0.128 RESID 23 (M): 2.731 -0.268 -1.566 -2.919 -5.842 0.355 RESID 24 (E): -0.376 -0.223 -3.257 -1.533 -3.623 -0.148 RESID 25 (K): 0.524 -0.049 -4.556 -2.565 -2.676 -0.545 RESID 26 (L): 2.703 0.046 -6.424 -2.100 -3.003 0.921 RESID 27 (K): 2.624 -0.019 -1.068 -2.099 -2.703 0.377 RESID 28 (S): 1.189 0.043 5.624 -3.350 -3.602 -0.124 RESID 29 (G): -2.130 ----- 6.418 -2.779 ----- -0.082 RESID 30 (E): 2.144 -0.416 3.766 -0.545 -4.974 -0.102 RESID 31 (K): 1.794 -0.462 0.774 -1.089 -3.565 0.444 RESID 32 (F): 0.429 -0.626 0.236 -1.378 -1.777 -0.093 RESID 33 (G): -2.863 ----- 3.425 -2.799 ----- 0.452 RESID 34 (K): 1.263 -0.161 -1.088 -2.321 -1.554 -1.785 RESID 35 (L): 2.119 -0.576 -1.983 -0.990 -3.810 -0.040 RESID 36 (A): -2.253 -0.325 -2.434 -2.376 -3.727 0.298 RESID 37 (K): 1.340 -0.449 -0.983 -0.840 -2.216 -0.346 RESID 38 (E): -2.722 -0.388 -0.885 -0.889 -3.158 0.296 RESID 39 (L): -5.414 0.446 -0.491 -4.944 -0.535 0.200 RESID 40 (S): -2.625 0.238 1.460 -5.296 -0.604 0.317 RESID 41 (I): -1.246 0.309 2.111 -2.637 -4.041 1.075 RESID 42 (D): -0.621 0.362 1.953 -4.865 -4.098 -0.367 RESID 43 (S): -0.140 -0.078 2.584 -2.182 -3.207 -0.265 RESID 44 (G): -0.909 ----- 6.109 -0.764 ----- 0.430 RESID 45 (S): -4.681 0.004 1.785 -2.191 -1.526 -0.410 RESID 46 (A): 6.623 -0.735 -3.405 -0.514 -2.718 0.739 RESID 47 (K): -5.749 -0.087 0.296 -2.935 -3.993 -0.536 RESID 48 (K): 2.248 0.058 2.081 -3.385 -3.351 -0.219 RESID 49 (N): -1.818 -0.049 4.582 -2.224 -4.099 -0.162 RESID 50 (G): 1.394 ----- 7.165 -3.313 ----- -0.288 RESID 51 (N): -1.062 0.202 4.587 -0.162 -2.395 -1.036 RESID 52 (L): 7.737 0.082 -0.860 -3.862 -1.254 0.814 RESID 53 (G): 1.635 ----- 8.704 -3.624 ----- 0.702 RESID 54 (Y): -7.534 0.157 -0.701 -2.436 -1.764 -0.157 RESID 55 (F): -5.050 -0.017 8.571 -3.337 -3.928 0.340 RESID 56 (T): 1.782 1.251 5.135 -3.100 -1.412 0.140 RESID 57 (K): 0.725 -0.399 -0.048 -1.325 -2.714 0.116 RESID 58 (G): 1.389 ----- 5.374 -2.833 ----- 1.348 RESID 59 (M): 0.350 -0.338 3.032 -0.393 -1.387 -0.543 RESID 60 (M): 0.741 -0.207 3.988 -4.843 -4.273 1.054 RESID 61 (V): -2.057 -0.423 0.147 -0.706 -4.286 0.045 RESID 62 (K): 1.454 -0.044 ----- -0.993 -3.237 -0.115 RESID 63 (P): ----- 0.027 -0.676 -0.390 -1.677 ----- RESID 64 (F): -2.857 -0.816 3.677 -1.180 -3.187 -1.126 RESID 65 (E): -1.277 -0.065 -0.845 -2.396 -1.744 -0.217 RESID 66 (D): -2.030 0.046 0.508 -2.585 -3.356 1.191 RESID 67 (A): -0.851 -0.234 -1.851 -0.044 -1.238 -0.147 RESID 68 (A): 0.154 -0.387 -0.951 -0.055 -4.657 1.959 RESID 69 (F): -1.973 -0.868 3.063 2.595 -4.841 1.354 RESID 70 (K): -3.244 -0.098 1.393 -3.385 -0.912 -1.343 RESID 71 (L): -0.217 -0.357 0.461 -1.380 -3.384 -0.423 RESID 72 (Q): 2.931 -0.101 2.124 -3.426 -4.327 0.629 RESID 73 (V): 0.925 -0.949 1.259 -0.125 -3.222 0.305 RESID 74 (G): 2.532 ----- 8.178 -2.632 ----- 0.186 RESID 75 (E): 2.399 -0.494 5.428 -1.286 -3.437 -0.077 RESID 76 (V): -1.761 0.532 1.560 -5.089 -2.105 -0.576 RESID 77 (S): 2.197 -0.248 7.261 -1.711 -2.497 0.500 RESID 78 (E): -1.996 -0.237 ----- 0.350 -4.393 -0.974 RESID 79 (P): ----- 0.214 1.906 -2.322 -2.478 ----- RESID 80 (I): 2.519 0.416 3.310 -5.200 -0.102 1.538 RESID 81 (K): -2.251 0.103 3.675 -4.061 -1.749 -0.171 RESID 82 (S): 1.996 0.058 4.995 -2.895 -1.514 1.052 RESID 83 (E): -0.096 0.029 0.732 -3.089 -2.790 1.024 RESID 84 (F): 0.690 -0.030 3.617 -2.530 -2.676 1.197 RESID 85 (G): 1.367 ----- 11.799 -2.611 ----- 0.166 RESID 86 (Y): -3.662 0.232 4.404 -3.998 -0.038 1.095 RESID 87 (H): -3.427 0.359 ----- -4.447 -3.264 1.101 RESID 88 (I): -4.532 -0.436 3.682 -0.050 0.772 0.920 RESID 89 (I): -0.612 0.260 6.243 -3.341 -0.023 0.457 RESID 90 (K): -1.367 0.056 4.057 -2.966 -3.262 0.733 RESID 91 (R): -0.705 0.602 3.971 -4.802 -3.430 -0.568 RESID 92 (F): 3.863 -0.041 3.202 -1.620 -1.570 0.825 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 88 Average Difference: 0.075 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 99 Average Difference: 0.031 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 4.311 ppm Count: 85 Average Difference: -2.259 +/- 3.694 ppm DATA CS_STAT_INFO CA RMS: 2.829 ppm Count: 91 Average Difference: 2.403 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 2.984 ppm Count: 83 Average Difference: 2.627 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 88 Average Difference: -0.148 +/- 0.694 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.592 -0.123 RESID 2 (P): CA 60.249 60.249 63.005 -2.756 RESID 2 (P): CB 29.536 29.536 31.966 -2.430 RESID 3 (S): N 116.356 116.356 119.248 -2.892 RESID 3 (S): HA 4.457 4.457 4.629 -0.172 RESID 3 (S): CA 55.255 55.255 57.416 -2.161 RESID 3 (S): CB 61.066 61.066 65.482 -4.416 RESID 3 (S): H 8.502 8.502 8.384 0.118 RESID 4 (N): N 120.863 120.863 118.590 2.273 RESID 4 (N): HA 4.696 4.696 4.677 0.019 RESID 4 (N): C 180.499 180.499 174.294 6.205 RESID 4 (N): CA 50.736 50.736 54.206 -3.470 RESID 4 (N): CB 35.801 35.801 39.211 -3.410 RESID 4 (N): H 8.463 8.463 8.753 -0.290 RESID 5 (K): N 119.444 119.444 117.053 2.391 RESID 5 (K): HA 5.096 5.096 5.114 -0.018 RESID 5 (K): C 179.306 179.306 174.704 4.602 RESID 5 (K): CA 51.949 51.949 54.324 -2.375 RESID 5 (K): CB 32.641 32.641 35.805 -3.164 RESID 5 (K): H 7.965 7.965 7.389 0.576 RESID 6 (I): N 115.941 115.941 113.464 2.477 RESID 6 (I): HA 4.561 4.561 3.721 0.840 RESID 6 (I): C 183.130 183.130 174.097 9.033 RESID 6 (I): CA 56.718 56.718 58.733 -2.015 RESID 6 (I): CB 39.704 39.704 42.171 -2.467 RESID 6 (I): H 8.133 8.133 7.858 0.275 RESID 7 (K): N 122.265 122.265 123.594 -1.329 RESID 7 (K): HA 4.755 4.755 4.625 0.130 RESID 7 (K): C 177.364 177.364 176.868 0.496 RESID 7 (K): CA 51.228 51.228 57.584 -6.356 RESID 7 (K): CB 31.186 31.186 33.198 -2.012 RESID 7 (K): H 8.155 8.155 8.275 -0.120 RESID 8 (C): N 118.452 118.452 118.975 -0.523 RESID 8 (C): HA 5.755 5.755 5.229 0.526 RESID 8 (C): C 181.803 181.803 172.685 9.118 RESID 8 (C): CA 53.600 53.600 57.535 -3.935 RESID 8 (C): CB 30.585 30.585 30.572 0.013 RESID 8 (C): H 7.243 7.243 8.404 -1.161 RESID 9 (S): N 115.559 115.559 115.186 0.373 RESID 9 (S): HA 5.777 5.777 5.422 0.355 RESID 9 (S): C 181.609 181.609 173.555 8.054 RESID 9 (S): CA 53.256 53.256 56.597 -3.341 RESID 9 (S): CB 64.431 64.431 65.737 -1.306 RESID 9 (S): H 9.148 9.148 8.360 0.788 RESID 10 (H): N 119.227 119.227 113.371 5.856 RESID 10 (H): HA 6.491 6.491 5.283 1.208 RESID 10 (H): CA 51.244 51.244 55.888 -4.644 RESID 10 (H): CB 34.648 34.648 32.328 2.320 RESID 10 (H): H 9.626 9.626 8.832 0.794 RESID 11 (I): N 121.859 121.859 121.603 0.256 RESID 11 (I): HA 3.408 3.408 4.268 -0.860 RESID 11 (I): C 182.235 182.235 174.076 8.159 RESID 11 (I): CA 58.608 58.608 60.214 -1.606 RESID 11 (I): CB 38.557 38.557 41.484 -2.927 RESID 11 (I): H 8.978 8.978 8.932 0.046 RESID 12 (L): N 128.789 128.789 128.282 0.507 RESID 12 (L): HA 5.048 5.048 5.420 -0.372 RESID 12 (L): C 180.111 180.111 176.627 3.484 RESID 12 (L): CA 49.529 49.529 53.027 -3.498 RESID 12 (L): CB 42.274 42.274 43.276 -1.002 RESID 12 (L): H 7.659 7.659 8.033 -0.374 RESID 13 (V): N 117.652 117.652 116.575 1.077 RESID 13 (V): HA 4.923 4.923 4.777 0.146 RESID 13 (V): C 178.956 178.956 175.050 3.906 RESID 13 (V): CA 56.356 56.356 59.757 -3.401 RESID 13 (V): CB 32.245 32.245 34.928 -2.683 RESID 13 (V): H 8.916 8.916 7.834 1.082 RESID 14 (S): N 115.236 115.236 114.247 0.989 RESID 14 (S): HA 4.591 4.591 4.688 -0.097 RESID 14 (S): C 179.440 179.440 174.286 5.154 RESID 14 (S): CA 58.302 58.302 58.164 0.137 RESID 14 (S): CB 61.585 61.585 64.165 -2.580 RESID 14 (S): H 8.799 8.799 8.503 0.296 RESID 15 (K): N 117.100 117.100 120.454 -3.354 RESID 15 (K): HA 4.813 4.813 4.909 -0.096 RESID 15 (K): C 178.183 178.183 176.309 1.874 RESID 15 (K): CA 51.798 51.798 55.581 -3.784 RESID 15 (K): CB 32.956 32.956 34.581 -1.625 RESID 15 (K): H 7.749 7.749 7.423 0.326 RESID 16 (Q): N 126.339 126.339 122.695 3.644 RESID 16 (Q): HA 2.545 2.545 3.436 -0.891 RESID 16 (Q): C 176.604 176.604 177.963 -1.359 RESID 16 (Q): CA 56.439 56.439 58.518 -2.079 RESID 16 (Q): CB 24.764 24.764 27.795 -3.031 RESID 16 (Q): H 8.810 8.810 9.197 -0.387 RESID 17 (S): N 112.691 112.691 114.442 -1.751 RESID 17 (S): HA 3.841 3.841 4.204 -0.363 RESID 17 (S): C 176.880 176.880 175.497 1.383 RESID 17 (S): CA 58.169 58.169 60.260 -2.091 RESID 17 (S): CB 58.144 58.144 62.642 -4.498 RESID 17 (S): H 8.637 8.637 8.413 0.224 RESID 18 (E): N 122.640 122.640 120.243 2.397 RESID 18 (E): HA 4.044 4.044 4.234 -0.190 RESID 18 (E): C 176.035 176.035 177.632 -1.597 RESID 18 (E): CA 55.051 55.051 58.336 -3.285 RESID 18 (E): CB 26.903 26.903 30.190 -3.287 RESID 18 (E): H 6.560 6.560 7.669 -1.109 RESID 19 (A): N 122.963 122.963 122.732 0.231 RESID 19 (A): HA 3.805 3.805 4.095 -0.290 RESID 19 (A): C 175.728 175.728 179.775 -4.047 RESID 19 (A): CA 51.950 51.950 55.011 -3.061 RESID 19 (A): CB 14.490 14.490 18.773 -4.283 RESID 19 (A): H 7.435 7.435 7.617 -0.182 RESID 20 (L): N 117.683 117.683 119.587 -1.904 RESID 20 (L): HA 3.901 3.901 4.077 -0.176 RESID 20 (L): C 174.983 174.983 178.474 -3.491 RESID 20 (L): CA 55.009 55.009 56.655 -1.646 RESID 20 (L): CB 38.841 38.841 41.797 -2.956 RESID 20 (L): H 8.204 8.204 8.349 -0.145 RESID 21 (A): N 122.191 122.191 121.843 0.348 RESID 21 (A): HA 4.144 4.144 3.972 0.172 RESID 21 (A): C 173.510 173.510 178.691 -5.181 RESID 21 (A): CA 52.086 52.086 54.698 -2.612 RESID 21 (A): CB 14.862 14.862 17.743 -2.881 RESID 21 (A): H 7.432 7.432 8.065 -0.633 RESID 22 (I): N 120.079 120.079 118.290 1.789 RESID 22 (I): HA 3.403 3.403 3.674 -0.271 RESID 22 (I): C 177.128 177.128 178.055 -0.927 RESID 22 (I): CA 62.278 62.278 63.905 -1.627 RESID 22 (I): CB 34.307 34.307 36.967 -2.660 RESID 22 (I): H 7.649 7.649 7.457 0.192 RESID 23 (M): N 118.682 118.682 116.485 2.197 RESID 23 (M): HA 4.260 4.260 4.303 -0.043 RESID 23 (M): C 175.086 175.086 176.969 -1.883 RESID 23 (M): CA 54.737 54.737 57.979 -3.242 RESID 23 (M): CB 27.240 27.240 32.276 -5.036 RESID 23 (M): H 8.008 8.008 7.660 0.348 RESID 24 (E): N 118.261 118.261 120.152 -1.891 RESID 24 (E): HA 4.005 4.005 4.326 -0.321 RESID 24 (E): C 175.157 175.157 178.461 -3.304 RESID 24 (E): CA 56.463 56.463 57.999 -1.536 RESID 24 (E): CB 26.251 26.251 29.715 -3.464 RESID 24 (E): H 7.527 7.527 7.939 -0.412 RESID 25 (K): N 121.138 121.138 119.924 1.214 RESID 25 (K): HA 4.009 4.009 4.065 -0.056 RESID 25 (K): C 174.603 174.603 179.404 -4.801 RESID 25 (K): CA 56.861 56.861 59.508 -2.647 RESID 25 (K): CB 29.809 29.809 32.457 -2.648 RESID 25 (K): H 7.645 7.645 8.382 -0.737 RESID 26 (L): N 121.410 121.410 118.917 2.493 RESID 26 (L): HA 4.181 4.181 4.071 0.110 RESID 26 (L): C 172.921 172.921 179.190 -6.269 RESID 26 (L): CA 54.907 54.907 57.358 -2.450 RESID 26 (L): CB 38.505 38.505 41.458 -2.953 RESID 26 (L): H 8.617 8.617 7.621 0.996 RESID 27 (K): N 121.975 121.975 119.401 2.574 RESID 27 (K): HA 4.023 4.023 4.021 0.002 RESID 27 (K): C 176.493 176.493 177.600 -1.107 RESID 27 (K): CA 56.612 56.612 58.867 -2.255 RESID 27 (K): CB 29.258 29.258 32.140 -2.882 RESID 27 (K): H 8.239 8.239 8.138 0.101 RESID 28 (S): N 113.123 113.123 112.235 0.888 RESID 28 (S): HA 4.472 4.472 4.433 0.039 RESID 28 (S): C 180.378 180.378 174.903 5.475 RESID 28 (S): CA 56.232 56.232 59.404 -3.172 RESID 28 (S): CB 60.798 60.798 64.174 -3.376 RESID 28 (S): H 7.620 7.620 7.672 -0.052 RESID 29 (G): N 107.497 107.497 109.024 -1.527 RESID 29 (G): C 179.552 179.552 173.782 5.770 RESID 29 (G): CA 42.048 42.048 44.976 -2.928 RESID 29 (G): H 7.667 7.667 7.827 -0.160 RESID 30 (E): N 121.320 121.320 119.839 1.481 RESID 30 (E): HA 4.223 4.223 4.455 -0.232 RESID 30 (E): C 178.900 178.900 175.793 3.107 RESID 30 (E): CA 54.202 54.202 55.081 -0.879 RESID 30 (E): CB 27.081 27.081 30.997 -3.916 RESID 30 (E): H 7.690 7.690 7.933 -0.243 RESID 31 (K): N 122.239 122.239 120.301 1.938 RESID 31 (K): HA 4.231 4.231 4.649 -0.418 RESID 31 (K): C 177.152 177.152 176.925 0.227 RESID 31 (K): CA 53.334 53.334 54.550 -1.216 RESID 31 (K): CB 30.136 30.136 33.721 -3.585 RESID 31 (K): H 8.793 8.793 8.231 0.562 RESID 32 (F): N 126.167 126.167 126.029 0.138 RESID 32 (F): HA 3.635 3.635 4.215 -0.580 RESID 32 (F): C 177.437 177.437 177.120 0.317 RESID 32 (F): CA 60.082 60.082 61.775 -1.693 RESID 32 (F): CB 37.526 37.526 39.481 -1.955 RESID 32 (F): H 9.002 9.002 9.221 -0.219 RESID 33 (G): N 103.648 103.648 106.234 -2.586 RESID 33 (G): C 179.280 179.280 176.015 3.265 RESID 33 (G): CA 44.159 44.159 47.140 -2.981 RESID 33 (G): H 9.168 9.168 8.974 0.194 RESID 34 (K): N 120.972 120.972 120.434 0.538 RESID 34 (K): HA 3.970 3.970 4.071 -0.101 RESID 34 (K): C 176.326 176.326 177.894 -1.568 RESID 34 (K): CA 56.242 56.242 58.615 -2.373 RESID 34 (K): CB 30.335 30.335 31.938 -1.603 RESID 34 (K): H 6.642 6.642 7.580 -0.938 RESID 35 (L): N 118.154 118.154 115.823 2.331 RESID 35 (L): HA 3.903 3.903 4.418 -0.515 RESID 35 (L): C 175.872 175.872 178.006 -2.134 RESID 35 (L): CA 54.492 54.492 55.879 -1.387 RESID 35 (L): CB 38.770 38.770 42.095 -3.325 RESID 35 (L): H 7.425 7.425 7.471 -0.046 RESID 36 (A): N 120.438 120.438 122.634 -2.196 RESID 36 (A): HA 3.690 3.690 3.973 -0.283 RESID 36 (A): C 176.117 176.117 178.884 -2.767 RESID 36 (A): CA 52.574 52.574 54.838 -2.264 RESID 36 (A): CB 14.731 14.731 18.260 -3.529 RESID 36 (A): H 8.229 8.229 7.935 0.294 RESID 37 (K): N 116.463 116.463 114.958 1.505 RESID 37 (K): HA 4.047 4.047 4.461 -0.414 RESID 37 (K): C 175.232 175.232 176.553 -1.321 RESID 37 (K): CA 56.418 56.418 57.404 -0.986 RESID 37 (K): CB 29.957 29.957 32.688 -2.731 RESID 37 (K): H 7.568 7.568 8.050 -0.482 RESID 38 (E): N 115.319 115.319 117.563 -2.244 RESID 38 (E): HA 4.034 4.034 4.388 -0.354 RESID 38 (E): C 176.423 176.423 177.440 -1.017 RESID 38 (E): CA 55.769 55.769 56.750 -0.981 RESID 38 (E): CB 28.289 28.289 30.977 -2.688 RESID 38 (E): H 7.766 7.766 7.430 0.336 RESID 39 (L): N 114.689 114.689 120.417 -5.728 RESID 39 (L): HA 4.495 4.495 4.070 0.425 RESID 39 (L): C 177.452 177.452 177.760 -0.308 RESID 39 (L): CA 52.045 52.045 56.883 -4.838 RESID 39 (L): CB 41.820 41.820 42.419 -0.599 RESID 39 (L): H 8.214 8.214 8.021 0.193 RESID 40 (S): N 110.112 110.112 112.710 -2.598 RESID 40 (S): HA 4.617 4.617 4.387 0.230 RESID 40 (S): C 177.179 177.179 175.712 1.467 RESID 40 (S): CA 54.102 54.102 59.337 -5.235 RESID 40 (S): CB 62.559 62.559 63.269 -0.710 RESID 40 (S): H 7.848 7.848 7.538 0.310 RESID 41 (I): N 119.941 119.941 121.025 -1.084 RESID 41 (I): HA 4.370 4.370 4.103 0.267 RESID 41 (I): C 178.010 178.010 175.899 2.111 RESID 41 (I): CA 58.878 58.878 61.434 -2.556 RESID 41 (I): CB 34.345 34.345 38.382 -4.037 RESID 41 (I): H 9.126 9.126 8.067 1.059 RESID 42 (D): N 120.547 120.547 121.249 -0.702 RESID 42 (D): HA 4.833 4.833 4.486 0.347 RESID 42 (D): C 179.215 179.215 177.248 1.967 RESID 42 (D): CA 49.318 49.318 54.190 -4.872 RESID 42 (D): CB 37.216 37.216 40.966 -3.750 RESID 42 (D): H 7.476 7.476 7.928 -0.452 RESID 43 (S): N 122.805 122.805 122.744 0.061 RESID 43 (S): HA 4.115 4.115 4.152 -0.037 RESID 43 (S): C 178.349 178.349 175.777 2.572 RESID 43 (S): CA 58.425 58.425 60.984 -2.559 RESID 43 (S): CB 59.904 59.904 63.288 -3.384 RESID 43 (S): H 8.215 8.215 8.516 -0.301 RESID 44 (G): N 107.974 107.974 106.176 1.798 RESID 44 (G): C 179.677 179.677 173.674 6.003 RESID 44 (G): CA 43.811 43.811 44.820 -1.009 RESID 44 (G): H 8.384 8.384 8.118 0.266 RESID 45 (S): N 110.539 110.539 114.850 -4.311 RESID 45 (S): HA 4.493 4.493 4.519 -0.026 RESID 45 (S): C 176.530 176.530 174.743 1.787 RESID 45 (S): CA 56.718 56.718 58.848 -2.130 RESID 45 (S): CB 62.291 62.291 63.768 -1.477 RESID 45 (S): H 7.177 7.177 7.689 -0.512 RESID 46 (A): N 132.579 132.579 125.675 6.904 RESID 46 (A): HA 3.738 3.738 4.526 -0.788 RESID 46 (A): C 175.404 175.404 178.942 -3.538 RESID 46 (A): CA 54.187 54.187 54.612 -0.425 RESID 46 (A): CB 15.937 15.937 18.682 -2.745 RESID 46 (A): H 8.726 8.726 8.111 0.615 RESID 47 (K): N 111.990 111.990 115.913 -3.923 RESID 47 (K): HA 4.107 4.107 4.222 -0.115 RESID 47 (K): C 177.450 177.450 176.974 0.476 RESID 47 (K): CA 55.109 55.109 57.537 -2.428 RESID 47 (K): CB 28.849 28.849 32.775 -3.926 RESID 47 (K): H 7.668 7.668 8.333 -0.665 RESID 48 (K): N 118.900 118.900 116.273 2.627 RESID 48 (K): HA 4.603 4.603 4.566 0.037 RESID 48 (K): C 177.786 177.786 175.696 2.090 RESID 48 (K): CA 51.514 51.514 54.889 -3.375 RESID 48 (K): CB 28.458 28.458 31.831 -3.373 RESID 48 (K): H 7.382 7.382 7.683 -0.301 RESID 49 (N): N 115.995 115.995 117.734 -1.739 RESID 49 (N): HA 4.258 4.258 4.308 -0.050 RESID 49 (N): C 180.354 180.354 175.794 4.560 RESID 49 (N): CA 52.414 52.414 54.611 -2.197 RESID 49 (N): CB 33.322 33.322 37.257 -3.935 RESID 49 (N): H 8.021 8.021 8.166 -0.145 RESID 50 (G): N 104.621 104.621 102.200 2.421 RESID 50 (G): C 180.665 180.665 173.388 7.277 RESID 50 (G): CA 42.533 42.533 45.865 -3.332 RESID 50 (G): H 8.512 8.512 8.748 -0.236 RESID 51 (N): N 118.054 118.054 118.917 -0.863 RESID 51 (N): HA 4.799 4.799 4.671 0.128 RESID 51 (N): C 179.848 179.848 175.775 4.073 RESID 51 (N): CA 52.093 52.093 51.444 0.649 RESID 51 (N): CB 35.797 35.797 38.478 -2.681 RESID 51 (N): H 7.146 7.146 8.107 -0.961 RESID 52 (L): N 126.673 126.673 118.900 7.773 RESID 52 (L): HA 4.320 4.320 4.235 0.085 RESID 52 (L): C 176.682 176.682 177.698 -1.016 RESID 52 (L): CA 51.441 51.441 55.333 -3.892 RESID 52 (L): CB 40.462 40.462 41.629 -1.167 RESID 52 (L): H 8.607 8.607 7.755 0.852 RESID 53 (G): N 108.525 108.525 106.818 1.707 RESID 53 (G): C 182.708 182.708 173.987 8.721 RESID 53 (G): CA 41.602 41.602 45.270 -3.667 RESID 53 (G): H 8.121 8.121 7.436 0.685 RESID 54 (Y): N 114.992 114.992 123.085 -8.093 RESID 54 (Y): HA 5.182 5.182 4.985 0.197 RESID 54 (Y): C 176.195 176.195 176.342 -0.147 RESID 54 (Y): CA 55.026 55.026 58.245 -3.219 RESID 54 (Y): CB 37.395 37.395 39.299 -1.904 RESID 54 (Y): H 8.187 8.187 8.457 -0.270 RESID 55 (F): N 118.041 118.041 122.254 -4.213 RESID 55 (F): HA 5.103 5.103 4.967 0.136 RESID 55 (F): C 181.875 181.875 173.400 8.475 RESID 55 (F): CA 52.925 52.925 56.061 -3.136 RESID 55 (F): CB 38.167 38.167 41.169 -3.002 RESID 55 (F): H 9.093 9.093 8.644 0.449 RESID 56 (T): N 109.577 109.577 109.022 0.555 RESID 56 (T): HA 5.267 5.267 3.992 1.275 RESID 56 (T): C 178.403 178.403 173.549 4.854 RESID 56 (T): CA 56.522 56.522 60.432 -3.910 RESID 56 (T): CB 69.673 69.673 71.689 -2.016 RESID 56 (T): H 7.949 7.949 7.843 0.106 RESID 57 (K): N 121.639 121.639 121.304 0.335 RESID 57 (K): HA 3.995 3.995 4.304 -0.309 RESID 57 (K): C 176.706 176.706 177.038 -0.332 RESID 57 (K): CA 55.695 55.695 57.222 -1.527 RESID 57 (K): CB 29.384 29.384 31.859 -2.475 RESID 57 (K): H 8.703 8.703 8.648 0.055 RESID 58 (G): N 114.416 114.416 112.958 1.458 RESID 58 (G): C 180.079 180.079 174.606 5.473 RESID 58 (G): CA 42.359 42.359 45.155 -2.796 RESID 58 (G): H 10.495 10.495 9.073 1.422 RESID 59 (M): N 118.231 118.231 117.860 0.371 RESID 59 (M): HA 4.366 4.366 4.701 -0.335 RESID 59 (M): C 178.798 178.798 175.698 3.100 RESID 59 (M): CA 55.129 55.129 55.571 -0.442 RESID 59 (M): CB 32.196 32.196 33.797 -1.601 RESID 59 (M): H 7.681 7.681 8.164 -0.483 RESID 60 (M): N 118.667 118.667 118.000 0.667 RESID 60 (M): HA 4.629 4.629 4.849 -0.220 RESID 60 (M): C 178.834 178.834 174.955 3.879 RESID 60 (M): CA 49.108 49.108 53.938 -4.830 RESID 60 (M): CB 30.952 30.952 35.056 -4.104 RESID 60 (M): H 8.905 8.905 7.958 0.947 RESID 61 (V): N 114.198 114.198 115.854 -1.656 RESID 61 (V): HA 4.156 4.156 4.561 -0.405 RESID 61 (V): C 176.731 176.731 176.488 0.243 RESID 61 (V): CA 59.365 59.365 59.497 -0.132 RESID 61 (V): CB 29.681 29.681 34.059 -4.378 RESID 61 (V): H 8.062 8.062 8.001 0.061 RESID 62 (K): N 124.862 124.862 122.387 2.475 RESID 62 (K): HA 4.149 4.149 4.203 -0.054 RESID 62 (K): CA 58.246 58.246 60.182 -1.936 RESID 62 (K): CB 27.150 27.150 31.233 -4.083 RESID 62 (K): H 8.736 8.736 8.838 -0.102 RESID 63 (P): HA 4.398 4.398 4.403 -0.005 RESID 63 (P): C 174.841 174.841 175.363 -0.522 RESID 63 (P): CA 62.928 62.928 63.362 -0.434 RESID 63 (P): CB 28.227 28.227 29.458 -1.231 RESID 64 (F): N 115.340 115.340 118.507 -3.167 RESID 64 (F): HA 3.634 3.634 4.399 -0.765 RESID 64 (F): C 178.782 178.782 174.396 4.386 RESID 64 (F): CA 57.693 57.693 59.388 -1.695 RESID 64 (F): CB 37.274 37.274 40.021 -2.747 RESID 64 (F): H 6.870 6.870 7.997 -1.127 RESID 65 (E): N 120.356 120.356 120.682 -0.326 RESID 65 (E): HA 3.952 3.952 3.974 -0.022 RESID 65 (E): C 177.209 177.209 177.890 -0.681 RESID 65 (E): CA 57.784 57.784 59.453 -1.669 RESID 65 (E): CB 28.089 28.089 30.190 -2.101 RESID 65 (E): H 8.429 8.429 8.422 0.007 RESID 66 (D): N 117.560 117.560 120.300 -2.740 RESID 66 (D): HA 4.303 4.303 4.224 0.079 RESID 66 (D): C 176.337 176.337 176.964 -0.627 RESID 66 (D): CA 54.027 54.027 56.842 -2.815 RESID 66 (D): CB 37.522 37.522 40.687 -3.165 RESID 66 (D): H 8.925 8.925 7.599 1.326 RESID 67 (A): N 117.959 117.959 118.573 -0.614 RESID 67 (A): HA 4.125 4.125 4.349 -0.224 RESID 67 (A): C 174.155 174.155 176.489 -2.334 RESID 67 (A): CA 51.107 51.107 51.251 -0.144 RESID 67 (A): CB 17.222 17.222 17.511 -0.289 RESID 67 (A): H 6.805 6.805 7.948 -1.143 RESID 68 (A): N 120.884 120.884 120.547 0.337 RESID 68 (A): HA 3.673 3.673 4.012 -0.339 RESID 68 (A): C 175.535 175.535 176.535 -1.000 RESID 68 (A): CA 52.324 52.324 52.420 -0.096 RESID 68 (A): CB 15.955 15.955 20.540 -4.585 RESID 68 (A): H 8.836 8.836 6.961 1.875 RESID 69 (F): N 110.173 110.173 111.679 -1.506 RESID 69 (F): HA 4.002 4.002 4.887 -0.885 RESID 69 (F): C 178.751 178.751 175.153 3.598 RESID 69 (F): CA 58.480 58.480 55.685 2.795 RESID 69 (F): CB 34.828 34.828 39.350 -4.522 RESID 69 (F): H 8.087 8.087 6.853 1.234 RESID 70 (K): N 116.963 116.963 121.136 -4.173 RESID 70 (K): HA 4.378 4.378 4.332 0.046 RESID 70 (K): C 177.534 177.534 176.048 1.486 RESID 70 (K): CA 53.602 53.602 57.361 -3.759 RESID 70 (K): CB 31.105 31.105 32.150 -1.045 RESID 70 (K): H 6.997 6.997 8.045 -1.048 RESID 71 (L): N 118.952 118.952 119.685 -0.733 RESID 71 (L): HA 4.194 4.194 4.470 -0.276 RESID 71 (L): C 176.388 176.388 176.207 0.181 RESID 71 (L): CA 51.970 51.970 53.574 -1.604 RESID 71 (L): CB 39.942 39.942 42.709 -2.767 RESID 71 (L): H 6.933 6.933 7.382 -0.449 RESID 72 (Q): N 121.738 121.738 116.285 5.453 RESID 72 (Q): HA 4.320 4.320 4.481 -0.161 RESID 72 (Q): C 177.973 177.973 174.598 3.375 RESID 72 (Q): CA 51.222 51.222 54.232 -3.010 RESID 72 (Q): CB 26.606 26.606 31.170 -4.564 RESID 72 (Q): H 9.040 9.040 8.188 0.852 RESID 73 (V): N 122.076 122.076 120.559 1.517 RESID 73 (V): HA 2.831 2.831 3.887 -1.056 RESID 73 (V): C 177.702 177.702 176.576 1.126 RESID 73 (V): CA 64.398 64.398 63.712 0.686 RESID 73 (V): CB 27.458 27.458 31.375 -3.917 RESID 73 (V): H 8.759 8.759 8.258 0.501 RESID 74 (G): N 117.298 117.298 116.028 1.270 RESID 74 (G): C 181.597 181.597 173.278 8.319 RESID 74 (G): CA 41.859 41.859 45.268 -3.409 RESID 74 (G): H 8.626 8.626 8.385 0.241 RESID 75 (E): N 122.135 122.135 119.369 2.766 RESID 75 (E): HA 4.136 4.136 4.677 -0.541 RESID 75 (E): C 180.891 180.891 174.843 6.048 RESID 75 (E): CA 53.363 53.363 54.498 -1.135 RESID 75 (E): CB 29.409 29.409 33.288 -3.879 RESID 75 (E): H 7.877 7.877 7.685 0.192 RESID 76 (V): N 121.950 121.950 123.810 -1.860 RESID 76 (V): HA 4.940 4.940 4.500 0.440 RESID 76 (V): C 177.920 177.920 176.401 1.519 RESID 76 (V): CA 56.931 56.931 60.532 -3.601 RESID 76 (V): CB 31.041 31.041 32.665 -1.624 RESID 76 (V): H 7.877 7.877 8.474 -0.597 RESID 77 (S): N 125.434 125.434 124.175 1.259 RESID 77 (S): HA 4.275 4.275 4.543 -0.268 RESID 77 (S): C 181.544 181.544 174.358 7.186 RESID 77 (S): CA 56.028 56.028 58.197 -2.169 RESID 77 (S): CB 62.729 62.729 65.223 -2.494 RESID 77 (S): H 9.611 9.611 9.082 0.529 RESID 78 (E): N 114.680 114.680 116.905 -2.225 RESID 78 (E): HA 4.611 4.611 4.608 0.003 RESID 78 (E): CA 52.746 52.746 52.484 0.262 RESID 78 (E): CB 25.504 25.504 29.628 -4.124 RESID 78 (E): H 7.589 7.589 8.315 -0.726 RESID 79 (P): HA 4.730 4.730 4.511 0.219 RESID 79 (P): C 177.642 177.642 175.735 1.907 RESID 79 (P): CA 60.478 60.478 62.790 -2.312 RESID 79 (P): CB 28.300 28.300 30.737 -2.437 RESID 80 (I): N 127.418 127.418 124.866 2.552 RESID 80 (I): HA 4.500 4.500 4.080 0.420 RESID 80 (I): C 179.315 179.315 176.004 3.311 RESID 80 (I): CA 54.708 54.708 59.935 -5.227 RESID 80 (I): CB 37.118 37.118 37.179 -0.061 RESID 80 (I): H 9.614 9.614 8.089 1.525 RESID 81 (K): N 129.156 129.156 130.294 -1.138 RESID 81 (K): HA 4.276 4.276 4.175 0.101 RESID 81 (K): C 179.186 179.186 175.743 3.443 RESID 81 (K): CA 52.880 52.880 56.862 -3.982 RESID 81 (K): CB 30.805 30.805 32.447 -1.642 RESID 81 (K): H 8.637 8.637 8.756 -0.119 RESID 82 (S): N 125.346 125.346 122.290 3.056 RESID 82 (S): HA 4.836 4.836 4.797 0.039 RESID 82 (S): C 179.369 179.369 174.201 5.168 RESID 82 (S): CA 53.893 53.893 56.238 -2.345 RESID 82 (S): CB 64.579 64.579 66.052 -1.473 RESID 82 (S): H 9.532 9.532 8.062 1.470 RESID 83 (E): N 118.760 118.760 118.626 0.134 RESID 83 (E): HA 4.048 4.048 4.009 0.039 RESID 83 (E): C 177.803 177.803 176.753 1.050 RESID 83 (E): CA 55.358 55.358 58.477 -3.119 RESID 83 (E): CB 26.345 26.345 29.152 -2.807 RESID 83 (E): H 9.535 9.535 8.658 0.877 RESID 84 (F): N 118.360 118.360 117.354 1.006 RESID 84 (F): HA 4.528 4.528 4.568 -0.040 RESID 84 (F): C 179.367 179.367 175.778 3.589 RESID 84 (F): CA 55.118 55.118 57.642 -2.524 RESID 84 (F): CB 37.036 37.036 39.778 -2.742 RESID 84 (F): H 8.803 8.803 7.574 1.229 RESID 85 (G): N 107.365 107.365 105.997 1.368 RESID 85 (G): C 184.805 184.805 173.180 11.625 RESID 85 (G): CA 41.678 41.678 44.248 -2.570 RESID 85 (G): H 7.323 7.323 7.162 0.161 RESID 86 (Y): N 119.303 119.303 122.812 -3.509 RESID 86 (Y): HA 4.995 4.995 4.663 0.332 RESID 86 (Y): C 180.178 180.178 175.878 4.300 RESID 86 (Y): CA 54.376 54.376 58.641 -4.265 RESID 86 (Y): CB 38.443 38.443 38.243 0.200 RESID 86 (Y): H 8.990 8.990 8.021 0.969 RESID 87 (H): N 120.588 120.588 123.992 -3.404 RESID 87 (H): HA 5.531 5.531 5.195 0.336 RESID 87 (H): CA 51.473 51.473 55.865 -4.392 RESID 87 (H): CB 28.179 28.179 31.553 -3.374 RESID 87 (H): H 9.791 9.791 8.636 1.155 RESID 88 (I): N 122.986 122.986 127.324 -4.338 RESID 88 (I): HA 4.045 4.045 4.486 -0.441 RESID 88 (I): C 179.375 179.375 175.647 3.728 RESID 88 (I): CA 59.223 59.223 59.011 0.212 RESID 88 (I): CB 37.353 37.353 36.548 0.805 RESID 88 (I): H 9.161 9.161 8.333 0.828 RESID 89 (I): N 128.220 128.220 129.021 -0.801 RESID 89 (I): HA 4.781 4.781 4.540 0.241 RESID 89 (I): C 181.174 181.174 175.043 6.131 RESID 89 (I): CA 57.728 57.728 60.818 -3.090 RESID 89 (I): CB 38.596 38.596 38.903 -0.307 RESID 89 (I): H 8.568 8.568 8.027 0.541 RESID 90 (K): N 125.284 125.284 126.891 -1.607 RESID 90 (K): HA 5.164 5.164 5.143 0.021 RESID 90 (K): C 179.565 179.565 175.701 3.864 RESID 90 (K): CA 51.371 51.371 54.027 -2.656 RESID 90 (K): CB 32.655 32.655 35.676 -3.021 RESID 90 (K): H 8.580 8.580 8.406 0.174 RESID 91 (R): N 126.331 126.331 126.829 -0.498 RESID 91 (R): HA 5.017 5.017 4.386 0.631 RESID 91 (R): C 179.376 179.376 175.347 4.029 RESID 91 (R): CA 52.913 52.913 57.794 -4.881 RESID 91 (R): CB 27.562 27.562 30.940 -3.378 RESID 91 (R): H 7.641 7.641 8.222 -0.581 RESID 92 (F): N 127.260 127.260 124.314 2.946 RESID 92 (F): HA 4.506 4.506 4.562 -0.056 RESID 92 (F): C 179.492 179.492 176.003 3.489 RESID 92 (F): CA 56.238 56.238 58.355 -2.117 RESID 92 (F): CB 39.606 39.606 41.152 -1.546 RESID 92 (F): H 9.044 9.044 7.919 1.125 N HA C CA CB H RESID 3 (S): -2.892 -0.172 ----- -2.161 -4.416 0.118 RESID 4 (N): 2.273 0.019 6.205 -3.470 -3.410 -0.290 RESID 5 (K): 2.391 -0.018 4.602 -2.375 -3.164 0.576 RESID 6 (I): 2.477 0.840 9.033 -2.015 -2.467 0.275 RESID 7 (K): -1.329 0.130 0.496 -6.356 -2.012 -0.120 RESID 8 (C): -0.523 0.526 9.118 -3.935 0.013 -1.161 RESID 9 (S): 0.373 0.355 8.054 -3.341 -1.306 0.788 RESID 10 (H): 5.856 1.208 ----- -4.644 2.320 0.794 RESID 11 (I): 0.256 -0.860 8.159 -1.606 -2.927 0.046 RESID 12 (L): 0.507 -0.372 3.484 -3.498 -1.002 -0.374 RESID 13 (V): 1.077 0.146 3.906 -3.401 -2.683 1.082 RESID 14 (S): 0.989 -0.097 5.154 0.137 -2.580 0.296 RESID 15 (K): -3.354 -0.096 1.874 -3.784 -1.625 0.326 RESID 16 (Q): 3.644 -0.891 -1.359 -2.079 -3.031 -0.387 RESID 17 (S): -1.751 -0.363 1.383 -2.091 -4.498 0.224 RESID 18 (E): 2.397 -0.190 -1.597 -3.285 -3.287 -1.109 RESID 19 (A): 0.231 -0.290 -4.047 -3.061 -4.283 -0.182 RESID 20 (L): -1.904 -0.176 -3.491 -1.646 -2.956 -0.145 RESID 21 (A): 0.348 0.172 -5.181 -2.612 -2.881 -0.633 RESID 22 (I): 1.789 -0.271 -0.927 -1.627 -2.660 0.192 RESID 23 (M): 2.197 -0.043 -1.883 -3.242 -5.036 0.348 RESID 24 (E): -1.891 -0.321 -3.304 -1.536 -3.464 -0.412 RESID 25 (K): 1.214 -0.056 -4.801 -2.647 -2.648 -0.737 RESID 26 (L): 2.493 0.110 -6.269 -2.450 -2.953 0.996 RESID 27 (K): 2.574 0.002 -1.107 -2.255 -2.882 0.101 RESID 28 (S): 0.888 0.039 5.475 -3.172 -3.376 -0.052 RESID 29 (G): -1.527 ----- 5.770 -2.928 ----- -0.160 RESID 30 (E): 1.481 -0.232 3.107 -0.879 -3.916 -0.243 RESID 31 (K): 1.938 -0.418 0.227 -1.216 -3.585 0.562 RESID 32 (F): 0.138 -0.580 0.317 -1.693 -1.955 -0.219 RESID 33 (G): -2.586 ----- 3.265 -2.981 ----- 0.194 RESID 34 (K): 0.538 -0.101 -1.568 -2.373 -1.603 -0.938 RESID 35 (L): 2.331 -0.515 -2.134 -1.387 -3.325 -0.046 RESID 36 (A): -2.196 -0.283 -2.767 -2.264 -3.529 0.294 RESID 37 (K): 1.505 -0.414 -1.321 -0.986 -2.731 -0.482 RESID 38 (E): -2.244 -0.354 -1.017 -0.981 -2.688 0.336 RESID 39 (L): -5.728 0.425 -0.308 -4.838 -0.599 0.193 RESID 40 (S): -2.598 0.230 1.467 -5.235 -0.710 0.310 RESID 41 (I): -1.084 0.267 2.111 -2.556 -4.037 1.059 RESID 42 (D): -0.702 0.347 1.967 -4.872 -3.750 -0.452 RESID 43 (S): 0.061 -0.037 2.572 -2.559 -3.384 -0.301 RESID 44 (G): 1.798 ----- 6.003 -1.009 ----- 0.266 RESID 45 (S): -4.311 -0.026 1.787 -2.130 -1.477 -0.512 RESID 46 (A): 6.904 -0.788 -3.538 -0.425 -2.745 0.615 RESID 47 (K): -3.923 -0.115 0.476 -2.428 -3.926 -0.665 RESID 48 (K): 2.627 0.037 2.090 -3.375 -3.373 -0.301 RESID 49 (N): -1.739 -0.050 4.560 -2.197 -3.935 -0.145 RESID 50 (G): 2.421 ----- 7.277 -3.332 ----- -0.236 RESID 51 (N): -0.863 0.128 4.073 0.649 -2.681 -0.961 RESID 52 (L): 7.773 0.085 -1.016 -3.892 -1.167 0.852 RESID 53 (G): 1.707 ----- 8.721 -3.667 ----- 0.685 RESID 54 (Y): -8.093 0.197 -0.147 -3.219 -1.904 -0.270 RESID 55 (F): -4.213 0.136 8.475 -3.136 -3.002 0.449 RESID 56 (T): 0.555 1.275 4.854 -3.910 -2.016 0.106 RESID 57 (K): 0.335 -0.309 -0.332 -1.527 -2.475 0.055 RESID 58 (G): 1.458 ----- 5.473 -2.796 ----- 1.422 RESID 59 (M): 0.371 -0.335 3.100 -0.442 -1.601 -0.483 RESID 60 (M): 0.667 -0.220 3.879 -4.830 -4.104 0.947 RESID 61 (V): -1.656 -0.405 0.243 -0.132 -4.378 0.061 RESID 62 (K): 2.475 -0.054 ----- -1.936 -4.083 -0.102 RESID 63 (P): ----- -0.005 -0.522 -0.434 -1.231 ----- RESID 64 (F): -3.167 -0.765 4.386 -1.695 -2.747 -1.127 RESID 65 (E): -0.326 -0.022 -0.681 -1.669 -2.101 0.007 RESID 66 (D): -2.740 0.079 -0.627 -2.815 -3.165 1.326 RESID 67 (A): -0.614 -0.224 -2.334 -0.144 -0.289 -1.143 RESID 68 (A): 0.337 -0.339 -1.000 -0.096 -4.585 1.875 RESID 69 (F): -1.506 -0.885 3.598 2.795 -4.522 1.234 RESID 70 (K): -4.173 0.046 1.486 -3.759 -1.045 -1.048 RESID 71 (L): -0.733 -0.276 0.181 -1.604 -2.767 -0.449 RESID 72 (Q): 5.453 -0.161 3.375 -3.010 -4.564 0.852 RESID 73 (V): 1.517 -1.056 1.126 0.686 -3.917 0.501 RESID 74 (G): 1.270 ----- 8.319 -3.409 ----- 0.241 RESID 75 (E): 2.766 -0.541 6.048 -1.135 -3.879 0.192 RESID 76 (V): -1.860 0.440 1.519 -3.601 -1.624 -0.597 RESID 77 (S): 1.259 -0.268 7.186 -2.169 -2.494 0.529 RESID 78 (E): -2.225 0.003 ----- 0.262 -4.124 -0.726 RESID 79 (P): ----- 0.219 1.907 -2.312 -2.437 ----- RESID 80 (I): 2.552 0.420 3.311 -5.227 -0.061 1.525 RESID 81 (K): -1.138 0.101 3.443 -3.982 -1.642 -0.119 RESID 82 (S): 3.056 0.039 5.168 -2.345 -1.473 1.470 RESID 83 (E): 0.134 0.039 1.050 -3.119 -2.807 0.877 RESID 84 (F): 1.006 -0.040 3.589 -2.524 -2.742 1.229 RESID 85 (G): 1.368 ----- 11.625 -2.570 ----- 0.161 RESID 86 (Y): -3.509 0.332 4.300 -4.265 0.200 0.969 RESID 87 (H): -3.404 0.336 ----- -4.392 -3.374 1.155 RESID 88 (I): -4.338 -0.441 3.728 0.212 0.805 0.828 RESID 89 (I): -0.801 0.241 6.131 -3.090 -0.307 0.541 RESID 90 (K): -1.607 0.021 3.864 -2.656 -3.021 0.174 RESID 91 (R): -0.498 0.631 4.029 -4.881 -3.378 -0.581 RESID 92 (F): 2.946 -0.056 3.489 -2.117 -1.546 1.125 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 88 Average Difference: -0.057 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 99 Average Difference: 0.011 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 4.307 ppm Count: 85 Average Difference: -2.216 +/- 3.715 ppm DATA CS_STAT_INFO CA RMS: 2.869 ppm Count: 91 Average Difference: 2.434 +/- 1.527 ppm DATA CS_STAT_INFO CB RMS: 2.929 ppm Count: 83 Average Difference: 2.592 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 88 Average Difference: -0.153 +/- 0.688 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.547 -0.078 RESID 2 (P): CA 60.249 60.249 63.357 -3.108 RESID 2 (P): CB 29.536 29.536 31.981 -2.445 RESID 3 (S): N 116.356 116.356 113.768 2.588 RESID 3 (S): HA 4.457 4.457 4.560 -0.103 RESID 3 (S): CA 55.255 55.255 57.210 -1.955 RESID 3 (S): CB 61.066 61.066 67.020 -5.954 RESID 3 (S): H 8.502 8.502 7.882 0.620 RESID 4 (N): N 120.863 120.863 119.643 1.220 RESID 4 (N): HA 4.696 4.696 4.662 0.034 RESID 4 (N): C 180.499 180.499 174.135 6.364 RESID 4 (N): CA 50.736 50.736 54.590 -3.854 RESID 4 (N): CB 35.801 35.801 39.147 -3.346 RESID 4 (N): H 8.463 8.463 8.773 -0.310 RESID 5 (K): N 119.444 119.444 116.790 2.654 RESID 5 (K): HA 5.096 5.096 5.114 -0.018 RESID 5 (K): C 179.306 179.306 175.288 4.018 RESID 5 (K): CA 51.949 51.949 54.553 -2.604 RESID 5 (K): CB 32.641 32.641 35.730 -3.089 RESID 5 (K): H 7.965 7.965 7.423 0.542 RESID 6 (I): N 115.941 115.941 113.515 2.426 RESID 6 (I): HA 4.561 4.561 3.765 0.796 RESID 6 (I): C 183.130 183.130 174.352 8.778 RESID 6 (I): CA 56.718 56.718 58.953 -2.235 RESID 6 (I): CB 39.704 39.704 42.071 -2.367 RESID 6 (I): H 8.133 8.133 7.956 0.177 RESID 7 (K): N 122.265 122.265 123.073 -0.808 RESID 7 (K): HA 4.755 4.755 4.720 0.035 RESID 7 (K): C 177.364 177.364 176.878 0.486 RESID 7 (K): CA 51.228 51.228 57.357 -6.129 RESID 7 (K): CB 31.186 31.186 33.347 -2.161 RESID 7 (K): H 8.155 8.155 8.264 -0.109 RESID 8 (C): N 118.452 118.452 119.885 -1.433 RESID 8 (C): HA 5.755 5.755 5.182 0.573 RESID 8 (C): C 181.803 181.803 172.481 9.322 RESID 8 (C): CA 53.600 53.600 57.697 -4.096 RESID 8 (C): CB 30.585 30.585 30.675 -0.090 RESID 8 (C): H 7.243 7.243 8.489 -1.246 RESID 9 (S): N 115.559 115.559 115.078 0.481 RESID 9 (S): HA 5.777 5.777 5.344 0.433 RESID 9 (S): C 181.609 181.609 173.458 8.151 RESID 9 (S): CA 53.256 53.256 56.653 -3.397 RESID 9 (S): CB 64.431 64.431 65.781 -1.350 RESID 9 (S): H 9.148 9.148 8.543 0.605 RESID 10 (H): N 119.227 119.227 113.234 5.993 RESID 10 (H): HA 6.491 6.491 5.273 1.218 RESID 10 (H): CA 51.244 51.244 55.865 -4.622 RESID 10 (H): CB 34.648 34.648 32.187 2.461 RESID 10 (H): H 9.626 9.626 8.922 0.704 RESID 11 (I): N 121.859 121.859 121.157 0.702 RESID 11 (I): HA 3.408 3.408 4.459 -1.051 RESID 11 (I): C 182.235 182.235 174.179 8.056 RESID 11 (I): CA 58.608 58.608 59.903 -1.295 RESID 11 (I): CB 38.557 38.557 41.971 -3.413 RESID 11 (I): H 8.978 8.978 8.874 0.104 RESID 12 (L): N 128.789 128.789 127.836 0.953 RESID 12 (L): HA 5.048 5.048 5.401 -0.353 RESID 12 (L): C 180.111 180.111 176.476 3.635 RESID 12 (L): CA 49.529 49.529 52.963 -3.434 RESID 12 (L): CB 42.274 42.274 43.295 -1.021 RESID 12 (L): H 7.659 7.659 8.039 -0.380 RESID 13 (V): N 117.652 117.652 118.779 -1.127 RESID 13 (V): HA 4.923 4.923 4.911 0.012 RESID 13 (V): C 178.956 178.956 175.388 3.568 RESID 13 (V): CA 56.356 56.356 59.612 -3.256 RESID 13 (V): CB 32.245 32.245 34.469 -2.224 RESID 13 (V): H 8.916 8.916 7.721 1.195 RESID 14 (S): N 115.236 115.236 113.547 1.689 RESID 14 (S): HA 4.591 4.591 4.575 0.016 RESID 14 (S): C 179.440 179.440 174.132 5.308 RESID 14 (S): CA 58.302 58.302 58.717 -0.415 RESID 14 (S): CB 61.585 61.585 63.880 -2.295 RESID 14 (S): H 8.799 8.799 8.355 0.444 RESID 15 (K): N 117.100 117.100 119.540 -2.440 RESID 15 (K): HA 4.813 4.813 4.801 0.012 RESID 15 (K): C 178.183 178.183 176.271 1.912 RESID 15 (K): CA 51.798 51.798 55.133 -3.335 RESID 15 (K): CB 32.956 32.956 34.842 -1.886 RESID 15 (K): H 7.749 7.749 7.635 0.114 RESID 16 (Q): N 126.339 126.339 121.944 4.395 RESID 16 (Q): HA 2.545 2.545 3.598 -1.053 RESID 16 (Q): C 176.604 176.604 178.013 -1.409 RESID 16 (Q): CA 56.439 56.439 58.917 -2.478 RESID 16 (Q): CB 24.764 24.764 28.338 -3.574 RESID 16 (Q): H 8.810 8.810 9.125 -0.315 RESID 17 (S): N 112.691 112.691 113.074 -0.383 RESID 17 (S): HA 3.841 3.841 4.188 -0.347 RESID 17 (S): C 176.880 176.880 175.274 1.606 RESID 17 (S): CA 58.169 58.169 60.462 -2.293 RESID 17 (S): CB 58.144 58.144 62.656 -4.512 RESID 17 (S): H 8.637 8.637 8.500 0.137 RESID 18 (E): N 122.640 122.640 120.262 2.378 RESID 18 (E): HA 4.044 4.044 4.230 -0.186 RESID 18 (E): C 176.035 176.035 177.868 -1.833 RESID 18 (E): CA 55.051 55.051 57.946 -2.895 RESID 18 (E): CB 26.903 26.903 30.444 -3.541 RESID 18 (E): H 6.560 6.560 7.634 -1.074 RESID 19 (A): N 122.963 122.963 122.502 0.461 RESID 19 (A): HA 3.805 3.805 4.099 -0.294 RESID 19 (A): C 175.728 175.728 179.880 -4.152 RESID 19 (A): CA 51.950 51.950 55.003 -3.053 RESID 19 (A): CB 14.490 14.490 18.712 -4.222 RESID 19 (A): H 7.435 7.435 7.655 -0.220 RESID 20 (L): N 117.683 117.683 119.603 -1.920 RESID 20 (L): HA 3.901 3.901 4.072 -0.171 RESID 20 (L): C 174.983 174.983 178.476 -3.493 RESID 20 (L): CA 55.009 55.009 56.898 -1.889 RESID 20 (L): CB 38.841 38.841 41.932 -3.091 RESID 20 (L): H 8.204 8.204 8.294 -0.090 RESID 21 (A): N 122.191 122.191 122.732 -0.541 RESID 21 (A): HA 4.144 4.144 4.268 -0.124 RESID 21 (A): C 173.510 173.510 179.019 -5.509 RESID 21 (A): CA 52.086 52.086 54.758 -2.672 RESID 21 (A): CB 14.862 14.862 17.834 -2.972 RESID 21 (A): H 7.432 7.432 8.010 -0.578 RESID 22 (I): N 120.079 120.079 117.084 2.995 RESID 22 (I): HA 3.403 3.403 3.789 -0.386 RESID 22 (I): C 177.128 177.128 177.225 -0.097 RESID 22 (I): CA 62.278 62.278 63.005 -0.727 RESID 22 (I): CB 34.307 34.307 36.917 -2.610 RESID 22 (I): H 7.649 7.649 7.522 0.127 RESID 23 (M): N 118.682 118.682 116.238 2.444 RESID 23 (M): HA 4.260 4.260 4.463 -0.203 RESID 23 (M): C 175.086 175.086 176.967 -1.881 RESID 23 (M): CA 54.737 54.737 57.883 -3.146 RESID 23 (M): CB 27.240 27.240 33.224 -5.984 RESID 23 (M): H 8.008 8.008 7.538 0.470 RESID 24 (E): N 118.261 118.261 118.638 -0.377 RESID 24 (E): HA 4.005 4.005 4.247 -0.242 RESID 24 (E): C 175.157 175.157 177.665 -2.508 RESID 24 (E): CA 56.463 56.463 58.119 -1.656 RESID 24 (E): CB 26.251 26.251 30.072 -3.821 RESID 24 (E): H 7.527 7.527 7.707 -0.180 RESID 25 (K): N 121.138 121.138 117.809 3.329 RESID 25 (K): HA 4.009 4.009 4.366 -0.357 RESID 25 (K): C 174.603 174.603 178.558 -3.955 RESID 25 (K): CA 56.861 56.861 57.212 -0.351 RESID 25 (K): CB 29.809 29.809 33.270 -3.462 RESID 25 (K): H 7.645 7.645 8.121 -0.476 RESID 26 (L): N 121.410 121.410 119.216 2.194 RESID 26 (L): HA 4.181 4.181 4.075 0.106 RESID 26 (L): C 172.921 172.921 178.684 -5.763 RESID 26 (L): CA 54.907 54.907 57.289 -2.382 RESID 26 (L): CB 38.505 38.505 41.420 -2.915 RESID 26 (L): H 8.617 8.617 7.676 0.941 RESID 27 (K): N 121.975 121.975 119.239 2.736 RESID 27 (K): HA 4.023 4.023 4.018 0.005 RESID 27 (K): C 176.493 176.493 177.687 -1.194 RESID 27 (K): CA 56.612 56.612 58.795 -2.183 RESID 27 (K): CB 29.258 29.258 31.674 -2.416 RESID 27 (K): H 8.239 8.239 7.967 0.272 RESID 28 (S): N 113.123 113.123 113.676 -0.553 RESID 28 (S): HA 4.472 4.472 4.378 0.094 RESID 28 (S): C 180.378 180.378 175.007 5.371 RESID 28 (S): CA 56.232 56.232 58.855 -2.623 RESID 28 (S): CB 60.798 60.798 64.088 -3.290 RESID 28 (S): H 7.620 7.620 7.858 -0.238 RESID 29 (G): N 107.497 107.497 108.409 -0.912 RESID 29 (G): C 179.552 179.552 173.661 5.891 RESID 29 (G): CA 42.048 42.048 44.404 -2.356 RESID 29 (G): H 7.667 7.667 7.814 -0.147 RESID 30 (E): N 121.320 121.320 118.898 2.422 RESID 30 (E): HA 4.223 4.223 4.383 -0.160 RESID 30 (E): C 178.900 178.900 175.701 3.199 RESID 30 (E): CA 54.202 54.202 55.899 -1.697 RESID 30 (E): CB 27.081 27.081 30.543 -3.462 RESID 30 (E): H 7.690 7.690 7.827 -0.137 RESID 31 (K): N 122.239 122.239 120.071 2.168 RESID 31 (K): HA 4.231 4.231 4.650 -0.419 RESID 31 (K): C 177.152 177.152 176.355 0.797 RESID 31 (K): CA 53.334 53.334 54.481 -1.147 RESID 31 (K): CB 30.136 30.136 33.439 -3.303 RESID 31 (K): H 8.793 8.793 8.298 0.495 RESID 32 (F): N 126.167 126.167 126.366 -0.199 RESID 32 (F): HA 3.635 3.635 4.210 -0.575 RESID 32 (F): C 177.437 177.437 177.067 0.370 RESID 32 (F): CA 60.082 60.082 62.017 -1.935 RESID 32 (F): CB 37.526 37.526 39.580 -2.054 RESID 32 (F): H 9.002 9.002 9.153 -0.151 RESID 33 (G): N 103.648 103.648 106.898 -3.250 RESID 33 (G): C 179.280 179.280 175.949 3.331 RESID 33 (G): CA 44.159 44.159 46.960 -2.801 RESID 33 (G): H 9.168 9.168 8.750 0.418 RESID 34 (K): N 120.972 120.972 120.022 0.950 RESID 34 (K): HA 3.970 3.970 4.065 -0.095 RESID 34 (K): C 176.326 176.326 177.625 -1.299 RESID 34 (K): CA 56.242 56.242 58.919 -2.677 RESID 34 (K): CB 30.335 30.335 32.065 -1.730 RESID 34 (K): H 6.642 6.642 7.604 -0.962 RESID 35 (L): N 118.154 118.154 116.762 1.392 RESID 35 (L): HA 3.903 3.903 4.399 -0.496 RESID 35 (L): C 175.872 175.872 177.925 -2.053 RESID 35 (L): CA 54.492 54.492 56.016 -1.524 RESID 35 (L): CB 38.770 38.770 42.480 -3.710 RESID 35 (L): H 7.425 7.425 7.335 0.090 RESID 36 (A): N 120.438 120.438 121.978 -1.540 RESID 36 (A): HA 3.690 3.690 3.997 -0.307 RESID 36 (A): C 176.117 176.117 178.438 -2.321 RESID 36 (A): CA 52.574 52.574 54.831 -2.257 RESID 36 (A): CB 14.731 14.731 18.415 -3.683 RESID 36 (A): H 8.229 8.229 8.140 0.089 RESID 37 (K): N 116.463 116.463 112.987 3.476 RESID 37 (K): HA 4.047 4.047 4.478 -0.431 RESID 37 (K): C 175.232 175.232 176.605 -1.373 RESID 37 (K): CA 56.418 56.418 57.250 -0.832 RESID 37 (K): CB 29.957 29.957 32.465 -2.508 RESID 37 (K): H 7.568 7.568 8.020 -0.452 RESID 38 (E): N 115.319 115.319 118.441 -3.122 RESID 38 (E): HA 4.034 4.034 4.435 -0.401 RESID 38 (E): C 176.423 176.423 177.094 -0.671 RESID 38 (E): CA 55.769 55.769 56.806 -1.037 RESID 38 (E): CB 28.289 28.289 31.476 -3.187 RESID 38 (E): H 7.766 7.766 7.549 0.217 RESID 39 (L): N 114.689 114.689 120.005 -5.316 RESID 39 (L): HA 4.495 4.495 4.109 0.386 RESID 39 (L): C 177.452 177.452 177.861 -0.409 RESID 39 (L): CA 52.045 52.045 56.743 -4.698 RESID 39 (L): CB 41.820 41.820 42.438 -0.618 RESID 39 (L): H 8.214 8.214 8.126 0.088 RESID 40 (S): N 110.112 110.112 113.748 -3.636 RESID 40 (S): HA 4.617 4.617 4.422 0.195 RESID 40 (S): C 177.179 177.179 175.852 1.327 RESID 40 (S): CA 54.102 54.102 59.459 -5.357 RESID 40 (S): CB 62.559 62.559 62.440 0.119 RESID 40 (S): H 7.848 7.848 7.467 0.381 RESID 41 (I): N 119.941 119.941 120.414 -0.473 RESID 41 (I): HA 4.370 4.370 4.014 0.356 RESID 41 (I): C 178.010 178.010 175.793 2.217 RESID 41 (I): CA 58.878 58.878 62.196 -3.318 RESID 41 (I): CB 34.345 34.345 38.173 -3.828 RESID 41 (I): H 9.126 9.126 8.217 0.909 RESID 42 (D): N 120.547 120.547 121.070 -0.523 RESID 42 (D): HA 4.833 4.833 4.511 0.322 RESID 42 (D): C 179.215 179.215 177.812 1.403 RESID 42 (D): CA 49.318 49.318 54.186 -4.868 RESID 42 (D): CB 37.216 37.216 41.264 -4.048 RESID 42 (D): H 7.476 7.476 7.850 -0.374 RESID 43 (S): N 122.805 122.805 123.512 -0.707 RESID 43 (S): HA 4.115 4.115 4.217 -0.102 RESID 43 (S): C 178.349 178.349 175.625 2.724 RESID 43 (S): CA 58.425 58.425 60.630 -2.205 RESID 43 (S): CB 59.904 59.904 63.032 -3.128 RESID 43 (S): H 8.215 8.215 8.644 -0.429 RESID 44 (G): N 107.974 107.974 107.435 0.539 RESID 44 (G): C 179.677 179.677 174.445 5.232 RESID 44 (G): CA 43.811 43.811 44.814 -1.003 RESID 44 (G): H 8.384 8.384 8.396 -0.012 RESID 45 (S): N 110.539 110.539 114.323 -3.784 RESID 45 (S): HA 4.493 4.493 4.594 -0.101 RESID 45 (S): C 176.530 176.530 173.600 2.930 RESID 45 (S): CA 56.718 56.718 58.352 -1.634 RESID 45 (S): CB 62.291 62.291 65.109 -2.818 RESID 45 (S): H 7.177 7.177 7.941 -0.764 RESID 46 (A): N 132.579 132.579 124.125 8.454 RESID 46 (A): HA 3.738 3.738 4.853 -1.115 RESID 46 (A): C 175.404 175.404 177.680 -2.276 RESID 46 (A): CA 54.187 54.187 52.718 1.469 RESID 46 (A): CB 15.937 15.937 19.316 -3.379 RESID 46 (A): H 8.726 8.726 7.536 1.190 RESID 47 (K): N 111.990 111.990 117.912 -5.922 RESID 47 (K): HA 4.107 4.107 4.241 -0.134 RESID 47 (K): C 177.450 177.450 176.017 1.433 RESID 47 (K): CA 55.109 55.109 57.447 -2.338 RESID 47 (K): CB 28.849 28.849 32.728 -3.879 RESID 47 (K): H 7.668 7.668 8.278 -0.610 RESID 48 (K): N 118.900 118.900 116.755 2.145 RESID 48 (K): HA 4.603 4.603 4.499 0.104 RESID 48 (K): C 177.786 177.786 175.531 2.255 RESID 48 (K): CA 51.514 51.514 54.697 -3.183 RESID 48 (K): CB 28.458 28.458 31.357 -2.899 RESID 48 (K): H 7.382 7.382 7.823 -0.441 RESID 49 (N): N 115.995 115.995 117.788 -1.793 RESID 49 (N): HA 4.258 4.258 4.332 -0.074 RESID 49 (N): C 180.354 180.354 176.012 4.342 RESID 49 (N): CA 52.414 52.414 54.151 -1.737 RESID 49 (N): CB 33.322 33.322 37.861 -4.538 RESID 49 (N): H 8.021 8.021 8.773 -0.752 RESID 50 (G): N 104.621 104.621 103.402 1.219 RESID 50 (G): C 180.665 180.665 173.200 7.465 RESID 50 (G): CA 42.533 42.533 45.706 -3.173 RESID 50 (G): H 8.512 8.512 8.356 0.156 RESID 51 (N): N 118.054 118.054 118.721 -0.667 RESID 51 (N): HA 4.799 4.799 4.604 0.195 RESID 51 (N): C 179.848 179.848 175.234 4.614 RESID 51 (N): CA 52.093 52.093 51.943 0.150 RESID 51 (N): CB 35.797 35.797 38.452 -2.655 RESID 51 (N): H 7.146 7.146 8.148 -1.002 RESID 52 (L): N 126.673 126.673 120.356 6.317 RESID 52 (L): HA 4.320 4.320 4.329 -0.009 RESID 52 (L): C 176.682 176.682 177.172 -0.490 RESID 52 (L): CA 51.441 51.441 55.264 -3.823 RESID 52 (L): CB 40.462 40.462 41.780 -1.318 RESID 52 (L): H 8.607 8.607 7.840 0.767 RESID 53 (G): N 108.525 108.525 106.921 1.604 RESID 53 (G): C 182.708 182.708 173.777 8.931 RESID 53 (G): CA 41.602 41.602 45.338 -3.736 RESID 53 (G): H 8.121 8.121 7.433 0.688 RESID 54 (Y): N 114.992 114.992 122.964 -7.972 RESID 54 (Y): HA 5.182 5.182 5.208 -0.026 RESID 54 (Y): C 176.195 176.195 176.502 -0.307 RESID 54 (Y): CA 55.026 55.026 57.638 -2.612 RESID 54 (Y): CB 37.395 37.395 39.585 -2.190 RESID 54 (Y): H 8.187 8.187 8.464 -0.277 RESID 55 (F): N 118.041 118.041 122.152 -4.111 RESID 55 (F): HA 5.103 5.103 5.008 0.095 RESID 55 (F): C 181.875 181.875 173.492 8.383 RESID 55 (F): CA 52.925 52.925 56.001 -3.076 RESID 55 (F): CB 38.167 38.167 41.225 -3.058 RESID 55 (F): H 9.093 9.093 8.583 0.510 RESID 56 (T): N 109.577 109.577 108.797 0.780 RESID 56 (T): HA 5.267 5.267 3.980 1.287 RESID 56 (T): C 178.403 178.403 173.576 4.827 RESID 56 (T): CA 56.522 56.522 60.477 -3.955 RESID 56 (T): CB 69.673 69.673 71.484 -1.811 RESID 56 (T): H 7.949 7.949 7.849 0.100 RESID 57 (K): N 121.639 121.639 121.266 0.373 RESID 57 (K): HA 3.995 3.995 4.404 -0.409 RESID 57 (K): C 176.706 176.706 176.934 -0.228 RESID 57 (K): CA 55.695 55.695 57.142 -1.446 RESID 57 (K): CB 29.384 29.384 31.860 -2.476 RESID 57 (K): H 8.703 8.703 8.627 0.076 RESID 58 (G): N 114.416 114.416 112.656 1.760 RESID 58 (G): C 180.079 180.079 174.812 5.267 RESID 58 (G): CA 42.359 42.359 45.143 -2.784 RESID 58 (G): H 10.495 10.495 9.022 1.473 RESID 59 (M): N 118.231 118.231 118.380 -0.149 RESID 59 (M): HA 4.366 4.366 4.640 -0.274 RESID 59 (M): C 178.798 178.798 175.900 2.898 RESID 59 (M): CA 55.129 55.129 55.928 -0.799 RESID 59 (M): CB 32.196 32.196 33.623 -1.427 RESID 59 (M): H 7.681 7.681 8.021 -0.340 RESID 60 (M): N 118.667 118.667 117.734 0.933 RESID 60 (M): HA 4.629 4.629 4.828 -0.199 RESID 60 (M): C 178.834 178.834 174.804 4.030 RESID 60 (M): CA 49.108 49.108 53.924 -4.816 RESID 60 (M): CB 30.952 30.952 35.379 -4.427 RESID 60 (M): H 8.905 8.905 7.870 1.035 RESID 61 (V): N 114.198 114.198 115.952 -1.754 RESID 61 (V): HA 4.156 4.156 4.586 -0.430 RESID 61 (V): C 176.731 176.731 176.539 0.192 RESID 61 (V): CA 59.365 59.365 60.029 -0.664 RESID 61 (V): CB 29.681 29.681 33.940 -4.259 RESID 61 (V): H 8.062 8.062 7.990 0.072 RESID 62 (K): N 124.862 124.862 122.688 2.174 RESID 62 (K): HA 4.149 4.149 4.210 -0.061 RESID 62 (K): CA 58.246 58.246 59.191 -0.945 RESID 62 (K): CB 27.150 27.150 30.330 -3.180 RESID 62 (K): H 8.736 8.736 8.889 -0.153 RESID 63 (P): HA 4.398 4.398 4.486 -0.088 RESID 63 (P): C 174.841 174.841 175.490 -0.649 RESID 63 (P): CA 62.928 62.928 63.343 -0.414 RESID 63 (P): CB 28.227 28.227 29.745 -1.518 RESID 64 (F): N 115.340 115.340 119.850 -4.510 RESID 64 (F): HA 3.634 3.634 4.359 -0.725 RESID 64 (F): C 178.782 178.782 174.371 4.411 RESID 64 (F): CA 57.693 57.693 59.947 -2.254 RESID 64 (F): CB 37.274 37.274 40.428 -3.154 RESID 64 (F): H 6.870 6.870 8.148 -1.278 RESID 65 (E): N 120.356 120.356 120.590 -0.234 RESID 65 (E): HA 3.952 3.952 3.990 -0.038 RESID 65 (E): C 177.209 177.209 177.963 -0.754 RESID 65 (E): CA 57.784 57.784 59.495 -1.711 RESID 65 (E): CB 28.089 28.089 30.054 -1.965 RESID 65 (E): H 8.429 8.429 8.421 0.008 RESID 66 (D): N 117.560 117.560 119.774 -2.214 RESID 66 (D): HA 4.303 4.303 4.244 0.059 RESID 66 (D): C 176.337 176.337 176.623 -0.286 RESID 66 (D): CA 54.027 54.027 56.797 -2.770 RESID 66 (D): CB 37.522 37.522 40.674 -3.152 RESID 66 (D): H 8.925 8.925 7.718 1.207 RESID 67 (A): N 117.959 117.959 118.936 -0.977 RESID 67 (A): HA 4.125 4.125 4.163 -0.038 RESID 67 (A): C 174.155 174.155 176.147 -1.992 RESID 67 (A): CA 51.107 51.107 51.339 -0.232 RESID 67 (A): CB 17.222 17.222 17.689 -0.467 RESID 67 (A): H 6.805 6.805 7.187 -0.382 RESID 68 (A): N 120.884 120.884 120.600 0.284 RESID 68 (A): HA 3.673 3.673 4.035 -0.362 RESID 68 (A): C 175.535 175.535 176.477 -0.942 RESID 68 (A): CA 52.324 52.324 52.375 -0.051 RESID 68 (A): CB 15.955 15.955 20.639 -4.684 RESID 68 (A): H 8.836 8.836 6.934 1.902 RESID 69 (F): N 110.173 110.173 112.005 -1.832 RESID 69 (F): HA 4.002 4.002 4.896 -0.894 RESID 69 (F): C 178.751 178.751 175.570 3.181 RESID 69 (F): CA 58.480 58.480 56.097 2.383 RESID 69 (F): CB 34.828 34.828 39.734 -4.906 RESID 69 (F): H 8.087 8.087 6.801 1.286 RESID 70 (K): N 116.963 116.963 120.340 -3.377 RESID 70 (K): HA 4.378 4.378 4.389 -0.011 RESID 70 (K): C 177.534 177.534 175.964 1.570 RESID 70 (K): CA 53.602 53.602 56.940 -3.338 RESID 70 (K): CB 31.105 31.105 32.282 -1.177 RESID 70 (K): H 6.997 6.997 8.208 -1.211 RESID 71 (L): N 118.952 118.952 118.984 -0.032 RESID 71 (L): HA 4.194 4.194 4.437 -0.243 RESID 71 (L): C 176.388 176.388 176.559 -0.171 RESID 71 (L): CA 51.970 51.970 53.261 -1.290 RESID 71 (L): CB 39.942 39.942 42.502 -2.559 RESID 71 (L): H 6.933 6.933 7.385 -0.452 RESID 72 (Q): N 121.738 121.738 119.298 2.440 RESID 72 (Q): HA 4.320 4.320 4.473 -0.153 RESID 72 (Q): C 177.973 177.973 175.129 2.844 RESID 72 (Q): CA 51.222 51.222 54.642 -3.420 RESID 72 (Q): CB 26.606 26.606 31.476 -4.870 RESID 72 (Q): H 9.040 9.040 8.209 0.831 RESID 73 (V): N 122.076 122.076 121.414 0.662 RESID 73 (V): HA 2.831 2.831 3.905 -1.074 RESID 73 (V): C 177.702 177.702 175.951 1.751 RESID 73 (V): CA 64.398 64.398 64.011 0.387 RESID 73 (V): CB 27.458 27.458 30.693 -3.235 RESID 73 (V): H 8.759 8.759 8.349 0.410 RESID 74 (G): N 117.298 117.298 115.803 1.495 RESID 74 (G): C 181.597 181.597 173.351 8.246 RESID 74 (G): CA 41.859 41.859 44.696 -2.837 RESID 74 (G): H 8.626 8.626 8.226 0.400 RESID 75 (E): N 122.135 122.135 120.495 1.640 RESID 75 (E): HA 4.136 4.136 4.693 -0.557 RESID 75 (E): C 180.891 180.891 175.671 5.220 RESID 75 (E): CA 53.363 53.363 54.327 -0.964 RESID 75 (E): CB 29.409 29.409 31.846 -2.437 RESID 75 (E): H 7.877 7.877 8.056 -0.179 RESID 76 (V): N 121.950 121.950 125.395 -3.445 RESID 76 (V): HA 4.940 4.940 4.374 0.566 RESID 76 (V): C 177.920 177.920 176.253 1.667 RESID 76 (V): CA 56.931 56.931 62.040 -5.109 RESID 76 (V): CB 31.041 31.041 32.224 -1.183 RESID 76 (V): H 7.877 7.877 8.560 -0.683 RESID 77 (S): N 125.434 125.434 122.632 2.802 RESID 77 (S): HA 4.275 4.275 4.522 -0.247 RESID 77 (S): C 181.544 181.544 173.949 7.595 RESID 77 (S): CA 56.028 56.028 58.406 -2.378 RESID 77 (S): CB 62.729 62.729 64.466 -1.738 RESID 77 (S): H 9.611 9.611 9.080 0.531 RESID 78 (E): N 114.680 114.680 117.555 -2.875 RESID 78 (E): HA 4.611 4.611 4.731 -0.120 RESID 78 (E): CA 52.746 52.746 53.084 -0.338 RESID 78 (E): CB 25.504 25.504 29.727 -4.223 RESID 78 (E): H 7.589 7.589 8.531 -0.942 RESID 79 (P): HA 4.730 4.730 4.541 0.189 RESID 79 (P): C 177.642 177.642 175.768 1.874 RESID 79 (P): CA 60.478 60.478 62.805 -2.327 RESID 79 (P): CB 28.300 28.300 30.711 -2.411 RESID 80 (I): N 127.418 127.418 124.963 2.455 RESID 80 (I): HA 4.500 4.500 4.108 0.392 RESID 80 (I): C 179.315 179.315 175.967 3.348 RESID 80 (I): CA 54.708 54.708 59.790 -5.082 RESID 80 (I): CB 37.118 37.118 37.214 -0.096 RESID 80 (I): H 9.614 9.614 8.069 1.545 RESID 81 (K): N 129.156 129.156 130.260 -1.104 RESID 81 (K): HA 4.276 4.276 4.180 0.096 RESID 81 (K): C 179.186 179.186 175.608 3.578 RESID 81 (K): CA 52.880 52.880 56.773 -3.893 RESID 81 (K): CB 30.805 30.805 32.224 -1.419 RESID 81 (K): H 8.637 8.637 8.811 -0.174 RESID 82 (S): N 125.346 125.346 122.631 2.715 RESID 82 (S): HA 4.836 4.836 4.779 0.057 RESID 82 (S): C 179.369 179.369 173.759 5.610 RESID 82 (S): CA 53.893 53.893 56.212 -2.319 RESID 82 (S): CB 64.579 64.579 66.171 -1.592 RESID 82 (S): H 9.532 9.532 8.150 1.382 RESID 83 (E): N 118.760 118.760 119.986 -1.226 RESID 83 (E): HA 4.048 4.048 3.972 0.076 RESID 83 (E): C 177.803 177.803 176.346 1.457 RESID 83 (E): CA 55.358 55.358 58.714 -3.356 RESID 83 (E): CB 26.345 26.345 29.139 -2.793 RESID 83 (E): H 9.535 9.535 8.657 0.878 RESID 84 (F): N 118.360 118.360 116.862 1.498 RESID 84 (F): HA 4.528 4.528 4.571 -0.043 RESID 84 (F): C 179.367 179.367 175.642 3.725 RESID 84 (F): CA 55.118 55.118 57.466 -2.348 RESID 84 (F): CB 37.036 37.036 39.666 -2.630 RESID 84 (F): H 8.803 8.803 8.014 0.789 RESID 85 (G): N 107.365 107.365 106.068 1.297 RESID 85 (G): C 184.805 184.805 173.116 11.689 RESID 85 (G): CA 41.678 41.678 44.291 -2.612 RESID 85 (G): H 7.323 7.323 7.258 0.065 RESID 86 (Y): N 119.303 119.303 122.938 -3.635 RESID 86 (Y): HA 4.995 4.995 4.699 0.296 RESID 86 (Y): C 180.178 180.178 175.851 4.327 RESID 86 (Y): CA 54.376 54.376 58.425 -4.049 RESID 86 (Y): CB 38.443 38.443 38.216 0.227 RESID 86 (Y): H 8.990 8.990 7.987 1.003 RESID 87 (H): N 120.588 120.588 124.279 -3.691 RESID 87 (H): HA 5.531 5.531 5.250 0.281 RESID 87 (H): CA 51.473 51.473 55.798 -4.325 RESID 87 (H): CB 28.179 28.179 31.490 -3.311 RESID 87 (H): H 9.791 9.791 8.642 1.149 RESID 88 (I): N 122.986 122.986 127.695 -4.709 RESID 88 (I): HA 4.045 4.045 4.473 -0.428 RESID 88 (I): C 179.375 179.375 175.496 3.879 RESID 88 (I): CA 59.223 59.223 58.810 0.412 RESID 88 (I): CB 37.353 37.353 36.529 0.824 RESID 88 (I): H 9.161 9.161 8.361 0.800 RESID 89 (I): N 128.220 128.220 128.587 -0.367 RESID 89 (I): HA 4.781 4.781 4.433 0.348 RESID 89 (I): C 181.174 181.174 175.115 6.059 RESID 89 (I): CA 57.728 57.728 61.222 -3.494 RESID 89 (I): CB 38.596 38.596 38.545 0.051 RESID 89 (I): H 8.568 8.568 8.230 0.338 RESID 90 (K): N 125.284 125.284 127.227 -1.943 RESID 90 (K): HA 5.164 5.164 5.011 0.153 RESID 90 (K): C 179.565 179.565 175.635 3.930 RESID 90 (K): CA 51.371 51.371 54.298 -2.927 RESID 90 (K): CB 32.655 32.655 35.619 -2.964 RESID 90 (K): H 8.580 8.580 7.841 0.739 RESID 91 (R): N 126.331 126.331 127.163 -0.832 RESID 91 (R): HA 5.017 5.017 4.419 0.598 RESID 91 (R): C 179.376 179.376 175.457 3.919 RESID 91 (R): CA 52.913 52.913 57.535 -4.622 RESID 91 (R): CB 27.562 27.562 30.957 -3.395 RESID 91 (R): H 7.641 7.641 8.175 -0.534 RESID 92 (F): N 127.260 127.260 123.556 3.704 RESID 92 (F): HA 4.506 4.506 4.613 -0.107 RESID 92 (F): C 179.492 179.492 176.606 2.886 RESID 92 (F): CA 56.238 56.238 58.019 -1.780 RESID 92 (F): CB 39.606 39.606 40.946 -1.340 RESID 92 (F): H 9.044 9.044 8.135 0.909 N HA C CA CB H RESID 3 (S): 2.588 -0.103 ----- -1.955 -5.954 0.620 RESID 4 (N): 1.220 0.034 6.364 -3.854 -3.346 -0.310 RESID 5 (K): 2.654 -0.018 4.018 -2.604 -3.089 0.542 RESID 6 (I): 2.426 0.796 8.778 -2.235 -2.367 0.177 RESID 7 (K): -0.808 0.035 0.486 -6.129 -2.161 -0.109 RESID 8 (C): -1.433 0.573 9.322 -4.096 -0.090 -1.246 RESID 9 (S): 0.481 0.433 8.151 -3.397 -1.350 0.605 RESID 10 (H): 5.993 1.218 ----- -4.622 2.461 0.704 RESID 11 (I): 0.702 -1.051 8.056 -1.295 -3.413 0.104 RESID 12 (L): 0.953 -0.353 3.635 -3.434 -1.021 -0.380 RESID 13 (V): -1.127 0.012 3.568 -3.256 -2.224 1.195 RESID 14 (S): 1.689 0.016 5.308 -0.415 -2.295 0.444 RESID 15 (K): -2.440 0.012 1.912 -3.335 -1.886 0.114 RESID 16 (Q): 4.395 -1.053 -1.409 -2.478 -3.574 -0.315 RESID 17 (S): -0.383 -0.347 1.606 -2.293 -4.512 0.137 RESID 18 (E): 2.378 -0.186 -1.833 -2.895 -3.541 -1.074 RESID 19 (A): 0.461 -0.294 -4.152 -3.053 -4.222 -0.220 RESID 20 (L): -1.920 -0.171 -3.493 -1.889 -3.091 -0.090 RESID 21 (A): -0.541 -0.124 -5.509 -2.672 -2.972 -0.578 RESID 22 (I): 2.995 -0.386 -0.097 -0.727 -2.610 0.127 RESID 23 (M): 2.444 -0.203 -1.881 -3.146 -5.984 0.470 RESID 24 (E): -0.377 -0.242 -2.508 -1.656 -3.821 -0.180 RESID 25 (K): 3.329 -0.357 -3.955 -0.351 -3.462 -0.476 RESID 26 (L): 2.194 0.106 -5.763 -2.382 -2.915 0.941 RESID 27 (K): 2.736 0.005 -1.194 -2.183 -2.416 0.272 RESID 28 (S): -0.553 0.094 5.371 -2.623 -3.290 -0.238 RESID 29 (G): -0.912 ----- 5.891 -2.356 ----- -0.147 RESID 30 (E): 2.422 -0.160 3.199 -1.697 -3.462 -0.137 RESID 31 (K): 2.168 -0.419 0.797 -1.147 -3.303 0.495 RESID 32 (F): -0.199 -0.575 0.370 -1.935 -2.054 -0.151 RESID 33 (G): -3.250 ----- 3.331 -2.801 ----- 0.418 RESID 34 (K): 0.950 -0.095 -1.299 -2.677 -1.730 -0.962 RESID 35 (L): 1.392 -0.496 -2.053 -1.524 -3.710 0.090 RESID 36 (A): -1.540 -0.307 -2.321 -2.257 -3.683 0.089 RESID 37 (K): 3.476 -0.431 -1.373 -0.832 -2.508 -0.452 RESID 38 (E): -3.122 -0.401 -0.671 -1.037 -3.187 0.217 RESID 39 (L): -5.316 0.386 -0.409 -4.698 -0.618 0.088 RESID 40 (S): -3.636 0.195 1.327 -5.357 0.119 0.381 RESID 41 (I): -0.473 0.356 2.217 -3.318 -3.828 0.909 RESID 42 (D): -0.523 0.322 1.403 -4.868 -4.048 -0.374 RESID 43 (S): -0.707 -0.102 2.724 -2.205 -3.128 -0.429 RESID 44 (G): 0.539 ----- 5.232 -1.003 ----- -0.012 RESID 45 (S): -3.784 -0.101 2.930 -1.634 -2.818 -0.764 RESID 46 (A): 8.454 -1.115 -2.276 1.469 -3.379 1.190 RESID 47 (K): -5.922 -0.134 1.433 -2.338 -3.879 -0.610 RESID 48 (K): 2.145 0.104 2.255 -3.183 -2.899 -0.441 RESID 49 (N): -1.793 -0.074 4.342 -1.737 -4.538 -0.752 RESID 50 (G): 1.219 ----- 7.465 -3.173 ----- 0.156 RESID 51 (N): -0.667 0.195 4.614 0.150 -2.655 -1.002 RESID 52 (L): 6.317 -0.009 -0.490 -3.823 -1.318 0.767 RESID 53 (G): 1.604 ----- 8.931 -3.736 ----- 0.688 RESID 54 (Y): -7.972 -0.026 -0.307 -2.612 -2.190 -0.277 RESID 55 (F): -4.111 0.095 8.383 -3.076 -3.058 0.510 RESID 56 (T): 0.780 1.287 4.827 -3.955 -1.811 0.100 RESID 57 (K): 0.373 -0.409 -0.228 -1.446 -2.476 0.076 RESID 58 (G): 1.760 ----- 5.267 -2.784 ----- 1.473 RESID 59 (M): -0.149 -0.274 2.898 -0.799 -1.427 -0.340 RESID 60 (M): 0.933 -0.199 4.030 -4.816 -4.427 1.035 RESID 61 (V): -1.754 -0.430 0.192 -0.664 -4.259 0.072 RESID 62 (K): 2.174 -0.061 ----- -0.945 -3.180 -0.153 RESID 63 (P): ----- -0.088 -0.649 -0.414 -1.518 ----- RESID 64 (F): -4.510 -0.725 4.411 -2.254 -3.154 -1.278 RESID 65 (E): -0.234 -0.038 -0.754 -1.711 -1.965 0.008 RESID 66 (D): -2.214 0.059 -0.286 -2.770 -3.152 1.207 RESID 67 (A): -0.977 -0.038 -1.992 -0.232 -0.467 -0.382 RESID 68 (A): 0.284 -0.362 -0.942 -0.051 -4.684 1.902 RESID 69 (F): -1.832 -0.894 3.181 2.383 -4.906 1.286 RESID 70 (K): -3.377 -0.011 1.570 -3.338 -1.177 -1.211 RESID 71 (L): -0.032 -0.243 -0.171 -1.290 -2.559 -0.452 RESID 72 (Q): 2.440 -0.153 2.844 -3.420 -4.870 0.831 RESID 73 (V): 0.662 -1.074 1.751 0.387 -3.235 0.410 RESID 74 (G): 1.495 ----- 8.246 -2.837 ----- 0.400 RESID 75 (E): 1.640 -0.557 5.220 -0.964 -2.437 -0.179 RESID 76 (V): -3.445 0.566 1.667 -5.109 -1.183 -0.683 RESID 77 (S): 2.802 -0.247 7.595 -2.378 -1.738 0.531 RESID 78 (E): -2.875 -0.120 ----- -0.338 -4.223 -0.942 RESID 79 (P): ----- 0.189 1.874 -2.327 -2.411 ----- RESID 80 (I): 2.455 0.392 3.348 -5.082 -0.096 1.545 RESID 81 (K): -1.104 0.096 3.578 -3.893 -1.419 -0.174 RESID 82 (S): 2.715 0.057 5.610 -2.319 -1.592 1.382 RESID 83 (E): -1.226 0.076 1.457 -3.356 -2.793 0.878 RESID 84 (F): 1.498 -0.043 3.725 -2.348 -2.630 0.789 RESID 85 (G): 1.297 ----- 11.689 -2.612 ----- 0.065 RESID 86 (Y): -3.635 0.296 4.327 -4.049 0.227 1.003 RESID 87 (H): -3.691 0.281 ----- -4.325 -3.311 1.149 RESID 88 (I): -4.709 -0.428 3.879 0.412 0.824 0.800 RESID 89 (I): -0.367 0.348 6.059 -3.494 0.051 0.338 RESID 90 (K): -1.943 0.153 3.930 -2.927 -2.964 0.739 RESID 91 (R): -0.832 0.598 3.919 -4.622 -3.395 -0.534 RESID 92 (F): 3.704 -0.107 2.886 -1.780 -1.340 0.909 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 88 Average Difference: -0.056 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 99 Average Difference: 0.034 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 4.270 ppm Count: 85 Average Difference: -2.299 +/- 3.620 ppm DATA CS_STAT_INFO CA RMS: 2.841 ppm Count: 91 Average Difference: 2.395 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 2.996 ppm Count: 83 Average Difference: 2.616 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 88 Average Difference: -0.151 +/- 0.690 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.554 -0.085 RESID 2 (P): CA 60.249 60.249 62.895 -2.646 RESID 2 (P): CB 29.536 29.536 32.036 -2.500 RESID 3 (S): N 116.356 116.356 120.974 -4.618 RESID 3 (S): HA 4.457 4.457 4.596 -0.139 RESID 3 (S): CA 55.255 55.255 57.588 -2.333 RESID 3 (S): CB 61.066 61.066 62.573 -1.507 RESID 3 (S): H 8.502 8.502 8.614 -0.112 RESID 4 (N): N 120.863 120.863 121.425 -0.562 RESID 4 (N): HA 4.696 4.696 4.751 -0.055 RESID 4 (N): C 180.499 180.499 174.213 6.286 RESID 4 (N): CA 50.736 50.736 54.326 -3.590 RESID 4 (N): CB 35.801 35.801 39.908 -4.107 RESID 4 (N): H 8.463 8.463 8.182 0.281 RESID 5 (K): N 119.444 119.444 117.153 2.291 RESID 5 (K): HA 5.096 5.096 5.163 -0.067 RESID 5 (K): C 179.306 179.306 174.672 4.634 RESID 5 (K): CA 51.949 51.949 54.622 -2.673 RESID 5 (K): CB 32.641 32.641 36.199 -3.558 RESID 5 (K): H 7.965 7.965 7.790 0.175 RESID 6 (I): N 115.941 115.941 113.755 2.186 RESID 6 (I): HA 4.561 4.561 3.725 0.836 RESID 6 (I): C 183.130 183.130 174.332 8.798 RESID 6 (I): CA 56.718 56.718 59.274 -2.556 RESID 6 (I): CB 39.704 39.704 41.988 -2.284 RESID 6 (I): H 8.133 8.133 7.889 0.244 RESID 7 (K): N 122.265 122.265 123.060 -0.795 RESID 7 (K): HA 4.755 4.755 4.685 0.070 RESID 7 (K): C 177.364 177.364 176.869 0.495 RESID 7 (K): CA 51.228 51.228 57.336 -6.108 RESID 7 (K): CB 31.186 31.186 33.289 -2.103 RESID 7 (K): H 8.155 8.155 8.241 -0.086 RESID 8 (C): N 118.452 118.452 119.687 -1.235 RESID 8 (C): HA 5.755 5.755 5.154 0.601 RESID 8 (C): C 181.803 181.803 172.485 9.318 RESID 8 (C): CA 53.600 53.600 57.654 -4.054 RESID 8 (C): CB 30.585 30.585 30.583 0.002 RESID 8 (C): H 7.243 7.243 8.511 -1.268 RESID 9 (S): N 115.559 115.559 114.878 0.681 RESID 9 (S): HA 5.777 5.777 5.399 0.378 RESID 9 (S): C 181.609 181.609 173.267 8.342 RESID 9 (S): CA 53.256 53.256 56.236 -2.979 RESID 9 (S): CB 64.431 64.431 65.753 -1.322 RESID 9 (S): H 9.148 9.148 8.381 0.767 RESID 10 (H): N 119.227 119.227 113.380 5.847 RESID 10 (H): HA 6.491 6.491 5.370 1.121 RESID 10 (H): CA 51.244 51.244 55.947 -4.703 RESID 10 (H): CB 34.648 34.648 32.327 2.321 RESID 10 (H): H 9.626 9.626 8.854 0.772 RESID 11 (I): N 121.859 121.859 121.625 0.234 RESID 11 (I): HA 3.408 3.408 4.353 -0.945 RESID 11 (I): C 182.235 182.235 174.217 8.018 RESID 11 (I): CA 58.608 58.608 60.177 -1.569 RESID 11 (I): CB 38.557 38.557 41.306 -2.749 RESID 11 (I): H 8.978 8.978 8.905 0.073 RESID 12 (L): N 128.789 128.789 128.281 0.508 RESID 12 (L): HA 5.048 5.048 5.368 -0.320 RESID 12 (L): C 180.111 180.111 176.670 3.441 RESID 12 (L): CA 49.529 49.529 52.971 -3.442 RESID 12 (L): CB 42.274 42.274 43.481 -1.207 RESID 12 (L): H 7.659 7.659 8.029 -0.370 RESID 13 (V): N 117.652 117.652 116.565 1.087 RESID 13 (V): HA 4.923 4.923 4.639 0.284 RESID 13 (V): C 178.956 178.956 175.218 3.738 RESID 13 (V): CA 56.356 56.356 60.504 -4.148 RESID 13 (V): CB 32.245 32.245 35.268 -3.023 RESID 13 (V): H 8.916 8.916 7.862 1.054 RESID 14 (S): N 115.236 115.236 115.073 0.163 RESID 14 (S): HA 4.591 4.591 4.769 -0.178 RESID 14 (S): C 179.440 179.440 173.903 5.537 RESID 14 (S): CA 58.302 58.302 58.335 -0.033 RESID 14 (S): CB 61.585 61.585 63.963 -2.378 RESID 14 (S): H 8.799 8.799 8.516 0.283 RESID 15 (K): N 117.100 117.100 120.519 -3.419 RESID 15 (K): HA 4.813 4.813 4.722 0.091 RESID 15 (K): C 178.183 178.183 176.106 2.077 RESID 15 (K): CA 51.798 51.798 55.495 -3.697 RESID 15 (K): CB 32.956 32.956 35.533 -2.578 RESID 15 (K): H 7.749 7.749 7.784 -0.035 RESID 16 (Q): N 126.339 126.339 122.881 3.458 RESID 16 (Q): HA 2.545 2.545 3.396 -0.851 RESID 16 (Q): C 176.604 176.604 177.929 -1.325 RESID 16 (Q): CA 56.439 56.439 59.224 -2.785 RESID 16 (Q): CB 24.764 24.764 28.527 -3.763 RESID 16 (Q): H 8.810 8.810 9.001 -0.191 RESID 17 (S): N 112.691 112.691 112.882 -0.191 RESID 17 (S): HA 3.841 3.841 4.188 -0.347 RESID 17 (S): C 176.880 176.880 175.395 1.485 RESID 17 (S): CA 58.169 58.169 59.937 -1.768 RESID 17 (S): CB 58.144 58.144 62.507 -4.363 RESID 17 (S): H 8.637 8.637 8.539 0.098 RESID 18 (E): N 122.640 122.640 120.437 2.203 RESID 18 (E): HA 4.044 4.044 4.218 -0.174 RESID 18 (E): C 176.035 176.035 176.788 -0.753 RESID 18 (E): CA 55.051 55.051 57.762 -2.711 RESID 18 (E): CB 26.903 26.903 30.338 -3.435 RESID 18 (E): H 6.560 6.560 7.432 -0.872 RESID 19 (A): N 122.963 122.963 122.070 0.893 RESID 19 (A): HA 3.805 3.805 4.166 -0.361 RESID 19 (A): C 175.728 175.728 179.281 -3.553 RESID 19 (A): CA 51.950 51.950 54.670 -2.720 RESID 19 (A): CB 14.490 14.490 19.310 -4.820 RESID 19 (A): H 7.435 7.435 7.789 -0.354 RESID 20 (L): N 117.683 117.683 120.181 -2.498 RESID 20 (L): HA 3.901 3.901 4.068 -0.167 RESID 20 (L): C 174.983 174.983 178.238 -3.255 RESID 20 (L): CA 55.009 55.009 56.816 -1.808 RESID 20 (L): CB 38.841 38.841 42.030 -3.189 RESID 20 (L): H 8.204 8.204 8.372 -0.168 RESID 21 (A): N 122.191 122.191 121.477 0.714 RESID 21 (A): HA 4.144 4.144 4.072 0.072 RESID 21 (A): C 173.510 173.510 178.508 -4.998 RESID 21 (A): CA 52.086 52.086 54.555 -2.469 RESID 21 (A): CB 14.862 14.862 17.817 -2.955 RESID 21 (A): H 7.432 7.432 8.355 -0.923 RESID 22 (I): N 120.079 120.079 118.425 1.654 RESID 22 (I): HA 3.403 3.403 3.813 -0.410 RESID 22 (I): C 177.128 177.128 177.361 -0.233 RESID 22 (I): CA 62.278 62.278 63.382 -1.104 RESID 22 (I): CB 34.307 34.307 37.252 -2.945 RESID 22 (I): H 7.649 7.649 7.431 0.218 RESID 23 (M): N 118.682 118.682 113.147 5.535 RESID 23 (M): HA 4.260 4.260 4.611 -0.351 RESID 23 (M): C 175.086 175.086 176.022 -0.936 RESID 23 (M): CA 54.737 54.737 56.528 -1.791 RESID 23 (M): CB 27.240 27.240 32.058 -4.818 RESID 23 (M): H 8.008 8.008 7.518 0.490 RESID 24 (E): N 118.261 118.261 119.680 -1.419 RESID 24 (E): HA 4.005 4.005 4.375 -0.370 RESID 24 (E): C 175.157 175.157 178.371 -3.214 RESID 24 (E): CA 56.463 56.463 57.406 -0.943 RESID 24 (E): CB 26.251 26.251 30.459 -4.208 RESID 24 (E): H 7.527 7.527 7.701 -0.174 RESID 25 (K): N 121.138 121.138 120.389 0.749 RESID 25 (K): HA 4.009 4.009 4.105 -0.096 RESID 25 (K): C 174.603 174.603 179.355 -4.752 RESID 25 (K): CA 56.861 56.861 58.776 -1.915 RESID 25 (K): CB 29.809 29.809 32.269 -2.460 RESID 25 (K): H 7.645 7.645 8.387 -0.742 RESID 26 (L): N 121.410 121.410 119.221 2.189 RESID 26 (L): HA 4.181 4.181 4.106 0.075 RESID 26 (L): C 172.921 172.921 179.056 -6.135 RESID 26 (L): CA 54.907 54.907 57.319 -2.412 RESID 26 (L): CB 38.505 38.505 41.283 -2.778 RESID 26 (L): H 8.617 8.617 7.778 0.839 RESID 27 (K): N 121.975 121.975 119.194 2.781 RESID 27 (K): HA 4.023 4.023 4.002 0.021 RESID 27 (K): C 176.493 176.493 177.507 -1.014 RESID 27 (K): CA 56.612 56.612 58.892 -2.280 RESID 27 (K): CB 29.258 29.258 32.049 -2.791 RESID 27 (K): H 8.239 8.239 7.799 0.440 RESID 28 (S): N 113.123 113.123 111.744 1.379 RESID 28 (S): HA 4.472 4.472 4.392 0.080 RESID 28 (S): C 180.378 180.378 174.697 5.681 RESID 28 (S): CA 56.232 56.232 59.066 -2.834 RESID 28 (S): CB 60.798 60.798 64.311 -3.513 RESID 28 (S): H 7.620 7.620 7.780 -0.160 RESID 29 (G): N 107.497 107.497 108.571 -1.074 RESID 29 (G): C 179.552 179.552 173.784 5.768 RESID 29 (G): CA 42.048 42.048 44.622 -2.574 RESID 29 (G): H 7.667 7.667 7.821 -0.154 RESID 30 (E): N 121.320 121.320 119.305 2.015 RESID 30 (E): HA 4.223 4.223 4.441 -0.218 RESID 30 (E): C 178.900 178.900 175.866 3.034 RESID 30 (E): CA 54.202 54.202 55.242 -1.040 RESID 30 (E): CB 27.081 27.081 30.699 -3.618 RESID 30 (E): H 7.690 7.690 7.715 -0.025 RESID 31 (K): N 122.239 122.239 120.054 2.185 RESID 31 (K): HA 4.231 4.231 4.682 -0.451 RESID 31 (K): C 177.152 177.152 176.628 0.524 RESID 31 (K): CA 53.334 53.334 54.603 -1.269 RESID 31 (K): CB 30.136 30.136 33.863 -3.727 RESID 31 (K): H 8.793 8.793 8.259 0.534 RESID 32 (F): N 126.167 126.167 125.800 0.367 RESID 32 (F): HA 3.635 3.635 4.214 -0.579 RESID 32 (F): C 177.437 177.437 177.135 0.302 RESID 32 (F): CA 60.082 60.082 62.084 -2.002 RESID 32 (F): CB 37.526 37.526 39.606 -2.080 RESID 32 (F): H 9.002 9.002 9.134 -0.132 RESID 33 (G): N 103.648 103.648 106.458 -2.810 RESID 33 (G): C 179.280 179.280 176.070 3.210 RESID 33 (G): CA 44.159 44.159 47.107 -2.948 RESID 33 (G): H 9.168 9.168 8.813 0.355 RESID 34 (K): N 120.972 120.972 119.114 1.858 RESID 34 (K): HA 3.970 3.970 4.148 -0.178 RESID 34 (K): C 176.326 176.326 177.717 -1.391 RESID 34 (K): CA 56.242 56.242 58.078 -1.836 RESID 34 (K): CB 30.335 30.335 31.946 -1.611 RESID 34 (K): H 6.642 6.642 7.631 -0.989 RESID 35 (L): N 118.154 118.154 116.286 1.868 RESID 35 (L): HA 3.903 3.903 4.458 -0.555 RESID 35 (L): C 175.872 175.872 177.943 -2.071 RESID 35 (L): CA 54.492 54.492 55.708 -1.216 RESID 35 (L): CB 38.770 38.770 42.465 -3.696 RESID 35 (L): H 7.425 7.425 7.506 -0.081 RESID 36 (A): N 120.438 120.438 122.656 -2.218 RESID 36 (A): HA 3.690 3.690 3.976 -0.286 RESID 36 (A): C 176.117 176.117 178.555 -2.438 RESID 36 (A): CA 52.574 52.574 54.524 -1.950 RESID 36 (A): CB 14.731 14.731 18.324 -3.593 RESID 36 (A): H 8.229 8.229 8.138 0.091 RESID 37 (K): N 116.463 116.463 115.316 1.147 RESID 37 (K): HA 4.047 4.047 4.431 -0.384 RESID 37 (K): C 175.232 175.232 176.664 -1.432 RESID 37 (K): CA 56.418 56.418 57.566 -1.148 RESID 37 (K): CB 29.957 29.957 32.736 -2.779 RESID 37 (K): H 7.568 7.568 7.928 -0.360 RESID 38 (E): N 115.319 115.319 117.385 -2.066 RESID 38 (E): HA 4.034 4.034 4.407 -0.373 RESID 38 (E): C 176.423 176.423 177.360 -0.937 RESID 38 (E): CA 55.769 55.769 56.824 -1.055 RESID 38 (E): CB 28.289 28.289 30.902 -2.613 RESID 38 (E): H 7.766 7.766 7.474 0.292 RESID 39 (L): N 114.689 114.689 120.267 -5.578 RESID 39 (L): HA 4.495 4.495 4.053 0.442 RESID 39 (L): C 177.452 177.452 177.875 -0.423 RESID 39 (L): CA 52.045 52.045 56.963 -4.918 RESID 39 (L): CB 41.820 41.820 42.333 -0.513 RESID 39 (L): H 8.214 8.214 8.015 0.199 RESID 40 (S): N 110.112 110.112 112.867 -2.755 RESID 40 (S): HA 4.617 4.617 4.396 0.221 RESID 40 (S): C 177.179 177.179 175.663 1.516 RESID 40 (S): CA 54.102 54.102 59.312 -5.210 RESID 40 (S): CB 62.559 62.559 63.139 -0.580 RESID 40 (S): H 7.848 7.848 7.564 0.284 RESID 41 (I): N 119.941 119.941 120.473 -0.532 RESID 41 (I): HA 4.370 4.370 4.064 0.306 RESID 41 (I): C 178.010 178.010 175.897 2.113 RESID 41 (I): CA 58.878 58.878 61.671 -2.793 RESID 41 (I): CB 34.345 34.345 38.319 -3.974 RESID 41 (I): H 9.126 9.126 7.958 1.168 RESID 42 (D): N 120.547 120.547 121.463 -0.916 RESID 42 (D): HA 4.833 4.833 4.496 0.337 RESID 42 (D): C 179.215 179.215 177.131 2.084 RESID 42 (D): CA 49.318 49.318 53.939 -4.621 RESID 42 (D): CB 37.216 37.216 40.830 -3.614 RESID 42 (D): H 7.476 7.476 7.867 -0.391 RESID 43 (S): N 122.805 122.805 123.163 -0.358 RESID 43 (S): HA 4.115 4.115 4.185 -0.070 RESID 43 (S): C 178.349 178.349 176.156 2.193 RESID 43 (S): CA 58.425 58.425 60.450 -2.025 RESID 43 (S): CB 59.904 59.904 63.073 -3.169 RESID 43 (S): H 8.215 8.215 8.493 -0.278 RESID 44 (G): N 107.974 107.974 109.411 -1.437 RESID 44 (G): C 179.677 179.677 173.213 6.464 RESID 44 (G): CA 43.811 43.811 45.002 -1.191 RESID 44 (G): H 8.384 8.384 8.383 0.001 RESID 45 (S): N 110.539 110.539 116.203 -5.664 RESID 45 (S): HA 4.493 4.493 4.529 -0.036 RESID 45 (S): C 176.530 176.530 174.906 1.624 RESID 45 (S): CA 56.718 56.718 59.362 -2.644 RESID 45 (S): CB 62.291 62.291 64.543 -2.252 RESID 45 (S): H 7.177 7.177 7.661 -0.484 RESID 46 (A): N 132.579 132.579 125.943 6.636 RESID 46 (A): HA 3.738 3.738 4.456 -0.718 RESID 46 (A): C 175.404 175.404 178.740 -3.336 RESID 46 (A): CA 54.187 54.187 54.768 -0.581 RESID 46 (A): CB 15.937 15.937 18.677 -2.740 RESID 46 (A): H 8.726 8.726 8.027 0.699 RESID 47 (K): N 111.990 111.990 115.274 -3.284 RESID 47 (K): HA 4.107 4.107 4.202 -0.095 RESID 47 (K): C 177.450 177.450 176.780 0.670 RESID 47 (K): CA 55.109 55.109 57.686 -2.577 RESID 47 (K): CB 28.849 28.849 32.704 -3.855 RESID 47 (K): H 7.668 7.668 8.331 -0.663 RESID 48 (K): N 118.900 118.900 116.434 2.466 RESID 48 (K): HA 4.603 4.603 4.575 0.028 RESID 48 (K): C 177.786 177.786 175.710 2.076 RESID 48 (K): CA 51.514 51.514 54.704 -3.190 RESID 48 (K): CB 28.458 28.458 31.763 -3.305 RESID 48 (K): H 7.382 7.382 7.662 -0.280 RESID 49 (N): N 115.995 115.995 117.800 -1.805 RESID 49 (N): HA 4.258 4.258 4.309 -0.051 RESID 49 (N): C 180.354 180.354 175.767 4.587 RESID 49 (N): CA 52.414 52.414 54.640 -2.226 RESID 49 (N): CB 33.322 33.322 37.499 -4.177 RESID 49 (N): H 8.021 8.021 8.243 -0.222 RESID 50 (G): N 104.621 104.621 103.326 1.295 RESID 50 (G): C 180.665 180.665 173.335 7.330 RESID 50 (G): CA 42.533 42.533 45.803 -3.269 RESID 50 (G): H 8.512 8.512 8.825 -0.313 RESID 51 (N): N 118.054 118.054 119.100 -1.046 RESID 51 (N): HA 4.799 4.799 4.601 0.198 RESID 51 (N): C 179.848 179.848 175.247 4.601 RESID 51 (N): CA 52.093 52.093 52.281 -0.188 RESID 51 (N): CB 35.797 35.797 38.283 -2.486 RESID 51 (N): H 7.146 7.146 8.153 -1.007 RESID 52 (L): N 126.673 126.673 119.392 7.281 RESID 52 (L): HA 4.320 4.320 4.279 0.041 RESID 52 (L): C 176.682 176.682 177.531 -0.849 RESID 52 (L): CA 51.441 51.441 55.272 -3.831 RESID 52 (L): CB 40.462 40.462 41.752 -1.290 RESID 52 (L): H 8.607 8.607 7.866 0.741 RESID 53 (G): N 108.525 108.525 106.988 1.537 RESID 53 (G): C 182.708 182.708 173.784 8.924 RESID 53 (G): CA 41.602 41.602 45.333 -3.731 RESID 53 (G): H 8.121 8.121 7.443 0.678 RESID 54 (Y): N 114.992 114.992 122.975 -7.983 RESID 54 (Y): HA 5.182 5.182 5.146 0.036 RESID 54 (Y): C 176.195 176.195 176.437 -0.242 RESID 54 (Y): CA 55.026 55.026 57.889 -2.864 RESID 54 (Y): CB 37.395 37.395 39.653 -2.258 RESID 54 (Y): H 8.187 8.187 8.450 -0.263 RESID 55 (F): N 118.041 118.041 122.077 -4.036 RESID 55 (F): HA 5.103 5.103 5.034 0.069 RESID 55 (F): C 181.875 181.875 173.158 8.717 RESID 55 (F): CA 52.925 52.925 55.736 -2.811 RESID 55 (F): CB 38.167 38.167 41.562 -3.395 RESID 55 (F): H 9.093 9.093 8.602 0.491 RESID 56 (T): N 109.577 109.577 108.456 1.121 RESID 56 (T): HA 5.267 5.267 4.078 1.189 RESID 56 (T): C 178.403 178.403 173.330 5.073 RESID 56 (T): CA 56.522 56.522 59.564 -3.042 RESID 56 (T): CB 69.673 69.673 71.371 -1.698 RESID 56 (T): H 7.949 7.949 7.902 0.047 RESID 57 (K): N 121.639 121.639 121.097 0.542 RESID 57 (K): HA 3.995 3.995 4.463 -0.468 RESID 57 (K): C 176.706 176.706 176.995 -0.289 RESID 57 (K): CA 55.695 55.695 56.895 -1.200 RESID 57 (K): CB 29.384 29.384 31.877 -2.493 RESID 57 (K): H 8.703 8.703 8.511 0.192 RESID 58 (G): N 114.416 114.416 113.135 1.281 RESID 58 (G): C 180.079 180.079 174.609 5.470 RESID 58 (G): CA 42.359 42.359 45.209 -2.850 RESID 58 (G): H 10.495 10.495 8.855 1.640 RESID 59 (M): N 118.231 118.231 117.560 0.671 RESID 59 (M): HA 4.366 4.366 4.720 -0.353 RESID 59 (M): C 178.798 178.798 175.730 3.068 RESID 59 (M): CA 55.129 55.129 55.585 -0.456 RESID 59 (M): CB 32.196 32.196 33.830 -1.634 RESID 59 (M): H 7.681 7.681 8.342 -0.661 RESID 60 (M): N 118.667 118.667 118.177 0.490 RESID 60 (M): HA 4.629 4.629 4.816 -0.187 RESID 60 (M): C 178.834 178.834 174.995 3.839 RESID 60 (M): CA 49.108 49.108 54.019 -4.911 RESID 60 (M): CB 30.952 30.952 34.896 -3.944 RESID 60 (M): H 8.905 8.905 7.928 0.977 RESID 61 (V): N 114.198 114.198 117.158 -2.960 RESID 61 (V): HA 4.156 4.156 4.533 -0.377 RESID 61 (V): C 176.731 176.731 176.485 0.246 RESID 61 (V): CA 59.365 59.365 59.205 0.160 RESID 61 (V): CB 29.681 29.681 33.428 -3.747 RESID 61 (V): H 8.062 8.062 8.074 -0.012 RESID 62 (K): N 124.862 124.862 122.168 2.694 RESID 62 (K): HA 4.149 4.149 4.226 -0.077 RESID 62 (K): CA 58.246 58.246 60.111 -1.865 RESID 62 (K): CB 27.150 27.150 31.406 -4.256 RESID 62 (K): H 8.736 8.736 8.797 -0.061 RESID 63 (P): HA 4.398 4.398 4.350 0.048 RESID 63 (P): C 174.841 174.841 175.446 -0.605 RESID 63 (P): CA 62.928 62.928 63.505 -0.577 RESID 63 (P): CB 28.227 28.227 29.770 -1.543 RESID 64 (F): N 115.340 115.340 118.321 -2.981 RESID 64 (F): HA 3.634 3.634 4.402 -0.768 RESID 64 (F): C 178.782 178.782 174.336 4.446 RESID 64 (F): CA 57.693 57.693 59.445 -1.752 RESID 64 (F): CB 37.274 37.274 39.819 -2.545 RESID 64 (F): H 6.870 6.870 7.991 -1.121 RESID 65 (E): N 120.356 120.356 120.061 0.295 RESID 65 (E): HA 3.952 3.952 4.057 -0.105 RESID 65 (E): C 177.209 177.209 178.116 -0.907 RESID 65 (E): CA 57.784 57.784 59.196 -1.411 RESID 65 (E): CB 28.089 28.089 30.047 -1.958 RESID 65 (E): H 8.429 8.429 8.366 0.063 RESID 66 (D): N 117.560 117.560 119.510 -1.950 RESID 66 (D): HA 4.303 4.303 4.210 0.093 RESID 66 (D): C 176.337 176.337 176.977 -0.640 RESID 66 (D): CA 54.027 54.027 56.764 -2.736 RESID 66 (D): CB 37.522 37.522 40.537 -3.015 RESID 66 (D): H 8.925 8.925 7.781 1.144 RESID 67 (A): N 117.959 117.959 118.707 -0.748 RESID 67 (A): HA 4.125 4.125 4.328 -0.203 RESID 67 (A): C 174.155 174.155 176.202 -2.047 RESID 67 (A): CA 51.107 51.107 51.445 -0.338 RESID 67 (A): CB 17.222 17.222 17.663 -0.441 RESID 67 (A): H 6.805 6.805 7.162 -0.357 RESID 68 (A): N 120.884 120.884 120.734 0.150 RESID 68 (A): HA 3.673 3.673 4.035 -0.362 RESID 68 (A): C 175.535 175.535 176.618 -1.083 RESID 68 (A): CA 52.324 52.324 52.493 -0.169 RESID 68 (A): CB 15.955 15.955 20.609 -4.654 RESID 68 (A): H 8.836 8.836 7.012 1.824 RESID 69 (F): N 110.173 110.173 111.814 -1.641 RESID 69 (F): HA 4.002 4.002 4.875 -0.873 RESID 69 (F): C 178.751 178.751 175.220 3.531 RESID 69 (F): CA 58.480 58.480 56.063 2.417 RESID 69 (F): CB 34.828 34.828 39.726 -4.898 RESID 69 (F): H 8.087 8.087 6.788 1.299 RESID 70 (K): N 116.963 116.963 120.255 -3.292 RESID 70 (K): HA 4.378 4.378 4.383 -0.005 RESID 70 (K): C 177.534 177.534 176.011 1.523 RESID 70 (K): CA 53.602 53.602 56.866 -3.264 RESID 70 (K): CB 31.105 31.105 32.276 -1.171 RESID 70 (K): H 6.997 6.997 8.084 -1.087 RESID 71 (L): N 118.952 118.952 119.260 -0.308 RESID 71 (L): HA 4.194 4.194 4.481 -0.287 RESID 71 (L): C 176.388 176.388 176.828 -0.440 RESID 71 (L): CA 51.970 51.970 53.717 -1.747 RESID 71 (L): CB 39.942 39.942 42.984 -3.042 RESID 71 (L): H 6.933 6.933 7.450 -0.517 RESID 72 (Q): N 121.738 121.738 117.721 4.017 RESID 72 (Q): HA 4.320 4.320 4.574 -0.254 RESID 72 (Q): C 177.973 177.973 175.690 2.283 RESID 72 (Q): CA 51.222 51.222 54.357 -3.135 RESID 72 (Q): CB 26.606 26.606 31.090 -4.484 RESID 72 (Q): H 9.040 9.040 8.520 0.520 RESID 73 (V): N 122.076 122.076 120.658 1.418 RESID 73 (V): HA 2.831 2.831 3.981 -1.150 RESID 73 (V): C 177.702 177.702 175.799 1.903 RESID 73 (V): CA 64.398 64.398 62.579 1.819 RESID 73 (V): CB 27.458 27.458 30.666 -3.208 RESID 73 (V): H 8.759 8.759 8.159 0.600 RESID 74 (G): N 117.298 117.298 116.393 0.905 RESID 74 (G): C 181.597 181.597 173.290 8.307 RESID 74 (G): CA 41.859 41.859 44.426 -2.567 RESID 74 (G): H 8.626 8.626 8.075 0.551 RESID 75 (E): N 122.135 122.135 120.361 1.774 RESID 75 (E): HA 4.136 4.136 4.607 -0.471 RESID 75 (E): C 180.891 180.891 175.046 5.845 RESID 75 (E): CA 53.363 53.363 55.213 -1.850 RESID 75 (E): CB 29.409 29.409 32.327 -2.918 RESID 75 (E): H 7.877 7.877 7.729 0.148 RESID 76 (V): N 121.950 121.950 122.160 -0.210 RESID 76 (V): HA 4.940 4.940 4.549 0.391 RESID 76 (V): C 177.920 177.920 176.204 1.716 RESID 76 (V): CA 56.931 56.931 60.937 -4.006 RESID 76 (V): CB 31.041 31.041 33.028 -1.987 RESID 76 (V): H 7.877 7.877 8.352 -0.475 RESID 77 (S): N 125.434 125.434 120.530 4.904 RESID 77 (S): HA 4.275 4.275 4.566 -0.291 RESID 77 (S): C 181.544 181.544 174.488 7.056 RESID 77 (S): CA 56.028 56.028 57.204 -1.176 RESID 77 (S): CB 62.729 62.729 64.875 -2.146 RESID 77 (S): H 9.611 9.611 8.776 0.835 RESID 78 (E): N 114.680 114.680 120.859 -6.179 RESID 78 (E): HA 4.611 4.611 4.507 0.104 RESID 78 (E): CA 52.746 52.746 53.989 -1.243 RESID 78 (E): CB 25.504 25.504 29.232 -3.728 RESID 78 (E): H 7.589 7.589 8.510 -0.921 RESID 79 (P): HA 4.730 4.730 4.649 0.081 RESID 79 (P): C 177.642 177.642 175.792 1.850 RESID 79 (P): CA 60.478 60.478 62.683 -2.205 RESID 79 (P): CB 28.300 28.300 30.931 -2.631 RESID 80 (I): N 127.418 127.418 125.073 2.345 RESID 80 (I): HA 4.500 4.500 4.067 0.433 RESID 80 (I): C 179.315 179.315 175.929 3.386 RESID 80 (I): CA 54.708 54.708 60.118 -5.410 RESID 80 (I): CB 37.118 37.118 37.418 -0.300 RESID 80 (I): H 9.614 9.614 8.062 1.552 RESID 81 (K): N 129.156 129.156 129.953 -0.797 RESID 81 (K): HA 4.276 4.276 4.119 0.157 RESID 81 (K): C 179.186 179.186 175.289 3.897 RESID 81 (K): CA 52.880 52.880 56.948 -4.068 RESID 81 (K): CB 30.805 30.805 32.626 -1.821 RESID 81 (K): H 8.637 8.637 8.768 -0.131 RESID 82 (S): N 125.346 125.346 121.684 3.662 RESID 82 (S): HA 4.836 4.836 4.715 0.121 RESID 82 (S): C 179.369 179.369 173.976 5.393 RESID 82 (S): CA 53.893 53.893 56.111 -2.218 RESID 82 (S): CB 64.579 64.579 65.158 -0.579 RESID 82 (S): H 9.532 9.532 8.114 1.418 RESID 83 (E): N 118.760 118.760 119.971 -1.211 RESID 83 (E): HA 4.048 4.048 4.032 0.016 RESID 83 (E): C 177.803 177.803 177.029 0.774 RESID 83 (E): CA 55.358 55.358 58.839 -3.481 RESID 83 (E): CB 26.345 26.345 29.189 -2.844 RESID 83 (E): H 9.535 9.535 8.574 0.961 RESID 84 (F): N 118.360 118.360 117.927 0.433 RESID 84 (F): HA 4.528 4.528 4.527 0.001 RESID 84 (F): C 179.367 179.367 175.869 3.498 RESID 84 (F): CA 55.118 55.118 57.534 -2.416 RESID 84 (F): CB 37.036 37.036 39.447 -2.411 RESID 84 (F): H 8.803 8.803 7.978 0.825 RESID 85 (G): N 107.365 107.365 105.556 1.809 RESID 85 (G): C 184.805 184.805 172.988 11.817 RESID 85 (G): CA 41.678 41.678 44.299 -2.621 RESID 85 (G): H 7.323 7.323 7.310 0.013 RESID 86 (Y): N 119.303 119.303 122.698 -3.395 RESID 86 (Y): HA 4.995 4.995 4.812 0.183 RESID 86 (Y): C 180.178 180.178 176.025 4.153 RESID 86 (Y): CA 54.376 54.376 58.487 -4.111 RESID 86 (Y): CB 38.443 38.443 38.331 0.112 RESID 86 (Y): H 8.990 8.990 7.795 1.195 RESID 87 (H): N 120.588 120.588 124.241 -3.653 RESID 87 (H): HA 5.531 5.531 5.152 0.379 RESID 87 (H): CA 51.473 51.473 56.192 -4.719 RESID 87 (H): CB 28.179 28.179 31.481 -3.302 RESID 87 (H): H 9.791 9.791 8.795 0.996 RESID 88 (I): N 122.986 122.986 126.885 -3.899 RESID 88 (I): HA 4.045 4.045 4.490 -0.445 RESID 88 (I): C 179.375 179.375 175.500 3.875 RESID 88 (I): CA 59.223 59.223 58.986 0.237 RESID 88 (I): CB 37.353 37.353 36.825 0.527 RESID 88 (I): H 9.161 9.161 8.289 0.872 RESID 89 (I): N 128.220 128.220 128.165 0.055 RESID 89 (I): HA 4.781 4.781 4.408 0.373 RESID 89 (I): C 181.174 181.174 175.119 6.055 RESID 89 (I): CA 57.728 57.728 61.312 -3.584 RESID 89 (I): CB 38.596 38.596 38.458 0.138 RESID 89 (I): H 8.568 8.568 8.333 0.235 RESID 90 (K): N 125.284 125.284 127.233 -1.949 RESID 90 (K): HA 5.164 5.164 5.181 -0.017 RESID 90 (K): C 179.565 179.565 175.569 3.996 RESID 90 (K): CA 51.371 51.371 54.296 -2.925 RESID 90 (K): CB 32.655 32.655 35.950 -3.295 RESID 90 (K): H 8.580 8.580 7.781 0.799 RESID 91 (R): N 126.331 126.331 126.804 -0.473 RESID 91 (R): HA 5.017 5.017 4.454 0.563 RESID 91 (R): C 179.376 179.376 175.477 3.899 RESID 91 (R): CA 52.913 52.913 57.589 -4.676 RESID 91 (R): CB 27.562 27.562 31.040 -3.478 RESID 91 (R): H 7.641 7.641 8.204 -0.563 RESID 92 (F): N 127.260 127.260 123.164 4.096 RESID 92 (F): HA 4.506 4.506 4.614 -0.108 RESID 92 (F): C 179.492 179.492 176.569 2.923 RESID 92 (F): CA 56.238 56.238 58.006 -1.768 RESID 92 (F): CB 39.606 39.606 41.136 -1.530 RESID 92 (F): H 9.044 9.044 8.142 0.902 N HA C CA CB H RESID 3 (S): -4.618 -0.139 ----- -2.333 -1.507 -0.112 RESID 4 (N): -0.562 -0.055 6.286 -3.590 -4.107 0.281 RESID 5 (K): 2.291 -0.067 4.634 -2.673 -3.558 0.175 RESID 6 (I): 2.186 0.836 8.798 -2.556 -2.284 0.244 RESID 7 (K): -0.795 0.070 0.495 -6.108 -2.103 -0.086 RESID 8 (C): -1.235 0.601 9.318 -4.054 0.002 -1.268 RESID 9 (S): 0.681 0.378 8.342 -2.979 -1.322 0.767 RESID 10 (H): 5.847 1.121 ----- -4.703 2.321 0.772 RESID 11 (I): 0.234 -0.945 8.018 -1.569 -2.749 0.073 RESID 12 (L): 0.508 -0.320 3.441 -3.442 -1.207 -0.370 RESID 13 (V): 1.087 0.284 3.738 -4.148 -3.023 1.054 RESID 14 (S): 0.163 -0.178 5.537 -0.033 -2.378 0.283 RESID 15 (K): -3.419 0.091 2.077 -3.697 -2.578 -0.035 RESID 16 (Q): 3.458 -0.851 -1.325 -2.785 -3.763 -0.191 RESID 17 (S): -0.191 -0.347 1.485 -1.768 -4.363 0.098 RESID 18 (E): 2.203 -0.174 -0.753 -2.711 -3.435 -0.872 RESID 19 (A): 0.893 -0.361 -3.553 -2.720 -4.820 -0.354 RESID 20 (L): -2.498 -0.167 -3.255 -1.808 -3.189 -0.168 RESID 21 (A): 0.714 0.072 -4.998 -2.469 -2.955 -0.923 RESID 22 (I): 1.654 -0.410 -0.233 -1.104 -2.945 0.218 RESID 23 (M): 5.535 -0.351 -0.936 -1.791 -4.818 0.490 RESID 24 (E): -1.419 -0.370 -3.214 -0.943 -4.208 -0.174 RESID 25 (K): 0.749 -0.096 -4.752 -1.915 -2.460 -0.742 RESID 26 (L): 2.189 0.075 -6.135 -2.412 -2.778 0.839 RESID 27 (K): 2.781 0.021 -1.014 -2.280 -2.791 0.440 RESID 28 (S): 1.379 0.080 5.681 -2.834 -3.513 -0.160 RESID 29 (G): -1.074 ----- 5.768 -2.574 ----- -0.154 RESID 30 (E): 2.015 -0.218 3.034 -1.040 -3.618 -0.025 RESID 31 (K): 2.185 -0.451 0.524 -1.269 -3.727 0.534 RESID 32 (F): 0.367 -0.579 0.302 -2.002 -2.080 -0.132 RESID 33 (G): -2.810 ----- 3.210 -2.948 ----- 0.355 RESID 34 (K): 1.858 -0.178 -1.391 -1.836 -1.611 -0.989 RESID 35 (L): 1.868 -0.555 -2.071 -1.216 -3.696 -0.081 RESID 36 (A): -2.218 -0.286 -2.438 -1.950 -3.593 0.091 RESID 37 (K): 1.147 -0.384 -1.432 -1.148 -2.779 -0.360 RESID 38 (E): -2.066 -0.373 -0.937 -1.055 -2.613 0.292 RESID 39 (L): -5.578 0.442 -0.423 -4.918 -0.513 0.199 RESID 40 (S): -2.755 0.221 1.516 -5.210 -0.580 0.284 RESID 41 (I): -0.532 0.306 2.113 -2.793 -3.974 1.168 RESID 42 (D): -0.916 0.337 2.084 -4.621 -3.614 -0.391 RESID 43 (S): -0.358 -0.070 2.193 -2.025 -3.169 -0.278 RESID 44 (G): -1.437 ----- 6.464 -1.191 ----- 0.001 RESID 45 (S): -5.664 -0.036 1.624 -2.644 -2.252 -0.484 RESID 46 (A): 6.636 -0.718 -3.336 -0.581 -2.740 0.699 RESID 47 (K): -3.284 -0.095 0.670 -2.577 -3.855 -0.663 RESID 48 (K): 2.466 0.028 2.076 -3.190 -3.305 -0.280 RESID 49 (N): -1.805 -0.051 4.587 -2.226 -4.177 -0.222 RESID 50 (G): 1.295 ----- 7.330 -3.269 ----- -0.313 RESID 51 (N): -1.046 0.198 4.601 -0.188 -2.486 -1.007 RESID 52 (L): 7.281 0.041 -0.849 -3.831 -1.290 0.741 RESID 53 (G): 1.537 ----- 8.924 -3.731 ----- 0.678 RESID 54 (Y): -7.983 0.036 -0.242 -2.864 -2.258 -0.263 RESID 55 (F): -4.036 0.069 8.717 -2.811 -3.395 0.491 RESID 56 (T): 1.121 1.189 5.073 -3.042 -1.698 0.047 RESID 57 (K): 0.542 -0.468 -0.289 -1.200 -2.493 0.192 RESID 58 (G): 1.281 ----- 5.470 -2.850 ----- 1.640 RESID 59 (M): 0.671 -0.353 3.068 -0.456 -1.634 -0.661 RESID 60 (M): 0.490 -0.187 3.839 -4.911 -3.944 0.977 RESID 61 (V): -2.960 -0.377 0.246 0.160 -3.747 -0.012 RESID 62 (K): 2.694 -0.077 ----- -1.865 -4.256 -0.061 RESID 63 (P): ----- 0.048 -0.605 -0.577 -1.543 ----- RESID 64 (F): -2.981 -0.768 4.446 -1.752 -2.545 -1.121 RESID 65 (E): 0.295 -0.105 -0.907 -1.411 -1.958 0.063 RESID 66 (D): -1.950 0.093 -0.640 -2.736 -3.015 1.144 RESID 67 (A): -0.748 -0.203 -2.047 -0.338 -0.441 -0.357 RESID 68 (A): 0.150 -0.362 -1.083 -0.169 -4.654 1.824 RESID 69 (F): -1.641 -0.873 3.531 2.417 -4.898 1.299 RESID 70 (K): -3.292 -0.005 1.523 -3.264 -1.171 -1.087 RESID 71 (L): -0.308 -0.287 -0.440 -1.747 -3.042 -0.517 RESID 72 (Q): 4.017 -0.254 2.283 -3.135 -4.484 0.520 RESID 73 (V): 1.418 -1.150 1.903 1.819 -3.208 0.600 RESID 74 (G): 0.905 ----- 8.307 -2.567 ----- 0.551 RESID 75 (E): 1.774 -0.471 5.845 -1.850 -2.918 0.148 RESID 76 (V): -0.210 0.391 1.716 -4.006 -1.987 -0.475 RESID 77 (S): 4.904 -0.291 7.056 -1.176 -2.146 0.835 RESID 78 (E): -6.179 0.104 ----- -1.243 -3.728 -0.921 RESID 79 (P): ----- 0.081 1.850 -2.205 -2.631 ----- RESID 80 (I): 2.345 0.433 3.386 -5.410 -0.300 1.552 RESID 81 (K): -0.797 0.157 3.897 -4.068 -1.821 -0.131 RESID 82 (S): 3.662 0.121 5.393 -2.218 -0.579 1.418 RESID 83 (E): -1.211 0.016 0.774 -3.481 -2.844 0.961 RESID 84 (F): 0.433 0.001 3.498 -2.416 -2.411 0.825 RESID 85 (G): 1.809 ----- 11.817 -2.621 ----- 0.013 RESID 86 (Y): -3.395 0.183 4.153 -4.111 0.112 1.195 RESID 87 (H): -3.653 0.379 ----- -4.719 -3.302 0.996 RESID 88 (I): -3.899 -0.445 3.875 0.237 0.527 0.872 RESID 89 (I): 0.055 0.373 6.055 -3.584 0.138 0.235 RESID 90 (K): -1.949 -0.017 3.996 -2.925 -3.295 0.799 RESID 91 (R): -0.473 0.563 3.899 -4.676 -3.478 -0.563 RESID 92 (F): 4.096 -0.108 2.923 -1.768 -1.530 0.902 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 88 Average Difference: -0.022 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 99 Average Difference: 0.031 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 4.313 ppm Count: 85 Average Difference: -2.284 +/- 3.681 ppm DATA CS_STAT_INFO CA RMS: 2.819 ppm Count: 91 Average Difference: 2.392 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 2.926 ppm Count: 83 Average Difference: 2.594 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 88 Average Difference: -0.158 +/- 0.677 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.361 0.108 RESID 2 (P): CA 60.249 60.249 63.203 -2.954 RESID 2 (P): CB 29.536 29.536 32.356 -2.820 RESID 3 (S): N 116.356 116.356 112.451 3.905 RESID 3 (S): HA 4.457 4.457 4.084 0.373 RESID 3 (S): CA 55.255 55.255 58.090 -2.835 RESID 3 (S): CB 61.066 61.066 62.666 -1.600 RESID 3 (S): H 8.502 8.502 8.332 0.170 RESID 4 (N): N 120.863 120.863 117.721 3.142 RESID 4 (N): HA 4.696 4.696 4.580 0.116 RESID 4 (N): C 180.499 180.499 174.169 6.330 RESID 4 (N): CA 50.736 50.736 54.792 -4.056 RESID 4 (N): CB 35.801 35.801 39.167 -3.366 RESID 4 (N): H 8.463 8.463 8.394 0.069 RESID 5 (K): N 119.444 119.444 115.731 3.713 RESID 5 (K): HA 5.096 5.096 5.077 0.019 RESID 5 (K): C 179.306 179.306 174.856 4.450 RESID 5 (K): CA 51.949 51.949 54.559 -2.610 RESID 5 (K): CB 32.641 32.641 36.082 -3.441 RESID 5 (K): H 7.965 7.965 7.445 0.520 RESID 6 (I): N 115.941 115.941 113.699 2.242 RESID 6 (I): HA 4.561 4.561 3.718 0.843 RESID 6 (I): C 183.130 183.130 174.434 8.696 RESID 6 (I): CA 56.718 56.718 59.118 -2.400 RESID 6 (I): CB 39.704 39.704 42.054 -2.350 RESID 6 (I): H 8.133 8.133 8.006 0.127 RESID 7 (K): N 122.265 122.265 123.350 -1.085 RESID 7 (K): HA 4.755 4.755 4.593 0.162 RESID 7 (K): C 177.364 177.364 176.848 0.516 RESID 7 (K): CA 51.228 51.228 57.505 -6.277 RESID 7 (K): CB 31.186 31.186 33.199 -2.013 RESID 7 (K): H 8.155 8.155 8.196 -0.041 RESID 8 (C): N 118.452 118.452 119.595 -1.143 RESID 8 (C): HA 5.755 5.755 5.116 0.639 RESID 8 (C): C 181.803 181.803 172.504 9.299 RESID 8 (C): CA 53.600 53.600 57.827 -4.227 RESID 8 (C): CB 30.585 30.585 30.455 0.130 RESID 8 (C): H 7.243 7.243 8.498 -1.255 RESID 9 (S): N 115.559 115.559 115.101 0.458 RESID 9 (S): HA 5.777 5.777 5.365 0.412 RESID 9 (S): C 181.609 181.609 173.305 8.304 RESID 9 (S): CA 53.256 53.256 56.380 -3.124 RESID 9 (S): CB 64.431 64.431 65.759 -1.328 RESID 9 (S): H 9.148 9.148 8.457 0.691 RESID 10 (H): N 119.227 119.227 113.790 5.437 RESID 10 (H): HA 6.491 6.491 5.276 1.215 RESID 10 (H): CA 51.244 51.244 55.968 -4.724 RESID 10 (H): CB 34.648 34.648 32.387 2.261 RESID 10 (H): H 9.626 9.626 8.860 0.766 RESID 11 (I): N 121.859 121.859 121.723 0.136 RESID 11 (I): HA 3.408 3.408 4.206 -0.798 RESID 11 (I): C 182.235 182.235 173.985 8.250 RESID 11 (I): CA 58.608 58.608 60.230 -1.623 RESID 11 (I): CB 38.557 38.557 41.375 -2.818 RESID 11 (I): H 8.978 8.978 8.896 0.082 RESID 12 (L): N 128.789 128.789 128.003 0.786 RESID 12 (L): HA 5.048 5.048 5.440 -0.392 RESID 12 (L): C 180.111 180.111 176.697 3.414 RESID 12 (L): CA 49.529 49.529 52.855 -3.325 RESID 12 (L): CB 42.274 42.274 43.797 -1.523 RESID 12 (L): H 7.659 7.659 8.084 -0.425 RESID 13 (V): N 117.652 117.652 116.974 0.678 RESID 13 (V): HA 4.923 4.923 4.693 0.230 RESID 13 (V): C 178.956 178.956 174.931 4.025 RESID 13 (V): CA 56.356 56.356 60.287 -3.931 RESID 13 (V): CB 32.245 32.245 34.498 -2.253 RESID 13 (V): H 8.916 8.916 7.827 1.089 RESID 14 (S): N 115.236 115.236 113.773 1.463 RESID 14 (S): HA 4.591 4.591 4.604 -0.013 RESID 14 (S): C 179.440 179.440 173.925 5.515 RESID 14 (S): CA 58.302 58.302 57.812 0.490 RESID 14 (S): CB 61.585 61.585 63.342 -1.757 RESID 14 (S): H 8.799 8.799 8.555 0.244 RESID 15 (K): N 117.100 117.100 120.120 -3.020 RESID 15 (K): HA 4.813 4.813 4.766 0.047 RESID 15 (K): C 178.183 178.183 176.677 1.506 RESID 15 (K): CA 51.798 51.798 54.774 -2.976 RESID 15 (K): CB 32.956 32.956 33.885 -0.929 RESID 15 (K): H 7.749 7.749 7.848 -0.099 RESID 16 (Q): N 126.339 126.339 124.322 2.017 RESID 16 (Q): HA 2.545 2.545 3.118 -0.573 RESID 16 (Q): C 176.604 176.604 177.275 -0.671 RESID 16 (Q): CA 56.439 56.439 58.889 -2.450 RESID 16 (Q): CB 24.764 24.764 27.617 -2.853 RESID 16 (Q): H 8.810 8.810 9.051 -0.241 RESID 17 (S): N 112.691 112.691 113.695 -1.004 RESID 17 (S): HA 3.841 3.841 4.172 -0.331 RESID 17 (S): C 176.880 176.880 175.777 1.103 RESID 17 (S): CA 58.169 58.169 61.280 -3.111 RESID 17 (S): CB 58.144 58.144 62.455 -4.311 RESID 17 (S): H 8.637 8.637 8.429 0.208 RESID 18 (E): N 122.640 122.640 121.804 0.836 RESID 18 (E): HA 4.044 4.044 4.083 -0.039 RESID 18 (E): C 176.035 176.035 177.640 -1.605 RESID 18 (E): CA 55.051 55.051 58.383 -3.333 RESID 18 (E): CB 26.903 26.903 29.567 -2.664 RESID 18 (E): H 6.560 6.560 7.596 -1.036 RESID 19 (A): N 122.963 122.963 120.752 2.211 RESID 19 (A): HA 3.805 3.805 4.151 -0.346 RESID 19 (A): C 175.728 175.728 179.736 -4.008 RESID 19 (A): CA 51.950 51.950 54.806 -2.856 RESID 19 (A): CB 14.490 14.490 19.014 -4.524 RESID 19 (A): H 7.435 7.435 7.592 -0.157 RESID 20 (L): N 117.683 117.683 118.932 -1.249 RESID 20 (L): HA 3.901 3.901 4.087 -0.186 RESID 20 (L): C 174.983 174.983 178.269 -3.286 RESID 20 (L): CA 55.009 55.009 56.434 -1.425 RESID 20 (L): CB 38.841 38.841 42.005 -3.164 RESID 20 (L): H 8.204 8.204 7.934 0.270 RESID 21 (A): N 122.191 122.191 122.604 -0.413 RESID 21 (A): HA 4.144 4.144 4.302 -0.158 RESID 21 (A): C 173.510 173.510 179.027 -5.517 RESID 21 (A): CA 52.086 52.086 54.610 -2.524 RESID 21 (A): CB 14.862 14.862 17.814 -2.952 RESID 21 (A): H 7.432 7.432 7.596 -0.164 RESID 22 (I): N 120.079 120.079 117.884 2.195 RESID 22 (I): HA 3.403 3.403 3.811 -0.408 RESID 22 (I): C 177.128 177.128 177.618 -0.490 RESID 22 (I): CA 62.278 62.278 63.073 -0.795 RESID 22 (I): CB 34.307 34.307 36.910 -2.603 RESID 22 (I): H 7.649 7.649 7.445 0.204 RESID 23 (M): N 118.682 118.682 116.276 2.406 RESID 23 (M): HA 4.260 4.260 4.451 -0.191 RESID 23 (M): C 175.086 175.086 177.001 -1.915 RESID 23 (M): CA 54.737 54.737 58.111 -3.374 RESID 23 (M): CB 27.240 27.240 33.139 -5.899 RESID 23 (M): H 8.008 8.008 7.534 0.474 RESID 24 (E): N 118.261 118.261 118.937 -0.676 RESID 24 (E): HA 4.005 4.005 4.215 -0.210 RESID 24 (E): C 175.157 175.157 178.081 -2.924 RESID 24 (E): CA 56.463 56.463 58.198 -1.735 RESID 24 (E): CB 26.251 26.251 30.082 -3.831 RESID 24 (E): H 7.527 7.527 7.795 -0.268 RESID 25 (K): N 121.138 121.138 119.852 1.286 RESID 25 (K): HA 4.009 4.009 4.091 -0.082 RESID 25 (K): C 174.603 174.603 179.114 -4.511 RESID 25 (K): CA 56.861 56.861 59.205 -2.344 RESID 25 (K): CB 29.809 29.809 32.648 -2.840 RESID 25 (K): H 7.645 7.645 8.133 -0.488 RESID 26 (L): N 121.410 121.410 119.011 2.399 RESID 26 (L): HA 4.181 4.181 4.122 0.059 RESID 26 (L): C 172.921 172.921 179.158 -6.237 RESID 26 (L): CA 54.907 54.907 57.301 -2.394 RESID 26 (L): CB 38.505 38.505 41.526 -3.021 RESID 26 (L): H 8.617 8.617 7.789 0.828 RESID 27 (K): N 121.975 121.975 119.593 2.382 RESID 27 (K): HA 4.023 4.023 4.006 0.017 RESID 27 (K): C 176.493 176.493 177.722 -1.229 RESID 27 (K): CA 56.612 56.612 58.763 -2.151 RESID 27 (K): CB 29.258 29.258 32.148 -2.890 RESID 27 (K): H 8.239 8.239 7.846 0.393 RESID 28 (S): N 113.123 113.123 112.013 1.110 RESID 28 (S): HA 4.472 4.472 4.375 0.097 RESID 28 (S): C 180.378 180.378 175.084 5.294 RESID 28 (S): CA 56.232 56.232 59.299 -3.067 RESID 28 (S): CB 60.798 60.798 64.528 -3.731 RESID 28 (S): H 7.620 7.620 7.860 -0.240 RESID 29 (G): N 107.497 107.497 109.181 -1.684 RESID 29 (G): C 179.552 179.552 173.914 5.638 RESID 29 (G): CA 42.048 42.048 44.888 -2.840 RESID 29 (G): H 7.667 7.667 7.826 -0.159 RESID 30 (E): N 121.320 121.320 119.751 1.569 RESID 30 (E): HA 4.223 4.223 4.465 -0.242 RESID 30 (E): C 178.900 178.900 175.675 3.225 RESID 30 (E): CA 54.202 54.202 54.971 -0.769 RESID 30 (E): CB 27.081 27.081 31.014 -3.933 RESID 30 (E): H 7.690 7.690 7.915 -0.225 RESID 31 (K): N 122.239 122.239 119.887 2.352 RESID 31 (K): HA 4.231 4.231 4.642 -0.411 RESID 31 (K): C 177.152 177.152 177.397 -0.245 RESID 31 (K): CA 53.334 53.334 54.454 -1.120 RESID 31 (K): CB 30.136 30.136 33.773 -3.638 RESID 31 (K): H 8.793 8.793 8.227 0.566 RESID 32 (F): N 126.167 126.167 126.093 0.074 RESID 32 (F): HA 3.635 3.635 4.224 -0.589 RESID 32 (F): C 177.437 177.437 176.823 0.614 RESID 32 (F): CA 60.082 60.082 61.830 -1.748 RESID 32 (F): CB 37.526 37.526 39.540 -2.014 RESID 32 (F): H 9.002 9.002 9.164 -0.162 RESID 33 (G): N 103.648 103.648 105.766 -2.118 RESID 33 (G): C 179.280 179.280 175.839 3.441 RESID 33 (G): CA 44.159 44.159 46.357 -2.198 RESID 33 (G): H 9.168 9.168 8.590 0.578 RESID 34 (K): N 120.972 120.972 121.071 -0.099 RESID 34 (K): HA 3.970 3.970 4.110 -0.140 RESID 34 (K): C 176.326 176.326 177.408 -1.082 RESID 34 (K): CA 56.242 56.242 58.630 -2.389 RESID 34 (K): CB 30.335 30.335 32.403 -2.068 RESID 34 (K): H 6.642 6.642 7.782 -1.140 RESID 35 (L): N 118.154 118.154 116.023 2.131 RESID 35 (L): HA 3.903 3.903 4.513 -0.610 RESID 35 (L): C 175.872 175.872 177.593 -1.721 RESID 35 (L): CA 54.492 54.492 55.204 -0.712 RESID 35 (L): CB 38.770 38.770 42.960 -4.190 RESID 35 (L): H 7.425 7.425 7.315 0.110 RESID 36 (A): N 120.438 120.438 123.061 -2.623 RESID 36 (A): HA 3.690 3.690 3.934 -0.244 RESID 36 (A): C 176.117 176.117 178.017 -1.900 RESID 36 (A): CA 52.574 52.574 54.634 -2.060 RESID 36 (A): CB 14.731 14.731 18.446 -3.715 RESID 36 (A): H 8.229 8.229 7.755 0.474 RESID 37 (K): N 116.463 116.463 115.117 1.346 RESID 37 (K): HA 4.047 4.047 4.613 -0.566 RESID 37 (K): C 175.232 175.232 176.507 -1.275 RESID 37 (K): CA 56.418 56.418 56.864 -0.446 RESID 37 (K): CB 29.957 29.957 32.643 -2.686 RESID 37 (K): H 7.568 7.568 7.681 -0.113 RESID 38 (E): N 115.319 115.319 117.476 -2.157 RESID 38 (E): HA 4.034 4.034 4.424 -0.390 RESID 38 (E): C 176.423 176.423 177.148 -0.725 RESID 38 (E): CA 55.769 55.769 56.947 -1.178 RESID 38 (E): CB 28.289 28.289 30.820 -2.531 RESID 38 (E): H 7.766 7.766 7.560 0.206 RESID 39 (L): N 114.689 114.689 120.220 -5.531 RESID 39 (L): HA 4.495 4.495 4.068 0.427 RESID 39 (L): C 177.452 177.452 177.857 -0.405 RESID 39 (L): CA 52.045 52.045 56.780 -4.735 RESID 39 (L): CB 41.820 41.820 42.450 -0.630 RESID 39 (L): H 8.214 8.214 8.052 0.162 RESID 40 (S): N 110.112 110.112 114.085 -3.973 RESID 40 (S): HA 4.617 4.617 4.384 0.233 RESID 40 (S): C 177.179 177.179 175.664 1.515 RESID 40 (S): CA 54.102 54.102 59.059 -4.957 RESID 40 (S): CB 62.559 62.559 62.745 -0.187 RESID 40 (S): H 7.848 7.848 7.486 0.362 RESID 41 (I): N 119.941 119.941 120.889 -0.948 RESID 41 (I): HA 4.370 4.370 4.098 0.272 RESID 41 (I): C 178.010 178.010 176.111 1.899 RESID 41 (I): CA 58.878 58.878 61.730 -2.852 RESID 41 (I): CB 34.345 34.345 38.243 -3.898 RESID 41 (I): H 9.126 9.126 7.614 1.512 RESID 42 (D): N 120.547 120.547 122.111 -1.564 RESID 42 (D): HA 4.833 4.833 4.433 0.400 RESID 42 (D): C 179.215 179.215 176.285 2.930 RESID 42 (D): CA 49.318 49.318 55.091 -5.773 RESID 42 (D): CB 37.216 37.216 41.529 -4.313 RESID 42 (D): H 7.476 7.476 8.019 -0.543 RESID 43 (S): N 122.805 122.805 121.245 1.560 RESID 43 (S): HA 4.115 4.115 4.447 -0.332 RESID 43 (S): C 178.349 178.349 174.226 4.123 RESID 43 (S): CA 58.425 58.425 58.646 -0.221 RESID 43 (S): CB 59.904 59.904 61.580 -1.676 RESID 43 (S): H 8.215 8.215 8.593 -0.378 RESID 44 (G): N 107.974 107.974 111.518 -3.544 RESID 44 (G): C 179.677 179.677 174.624 5.053 RESID 44 (G): CA 43.811 43.811 46.170 -2.359 RESID 44 (G): H 8.384 8.384 8.032 0.352 RESID 45 (S): N 110.539 110.539 118.056 -7.517 RESID 45 (S): HA 4.493 4.493 4.798 -0.305 RESID 45 (S): C 176.530 176.530 174.966 1.564 RESID 45 (S): CA 56.718 56.718 59.056 -2.337 RESID 45 (S): CB 62.291 62.291 63.868 -1.577 RESID 45 (S): H 7.177 7.177 8.050 -0.873 RESID 46 (A): N 132.579 132.579 125.082 7.497 RESID 46 (A): HA 3.738 3.738 4.370 -0.632 RESID 46 (A): C 175.404 175.404 178.106 -2.702 RESID 46 (A): CA 54.187 54.187 54.334 -0.146 RESID 46 (A): CB 15.937 15.937 18.543 -2.606 RESID 46 (A): H 8.726 8.726 7.480 1.246 RESID 47 (K): N 111.990 111.990 114.347 -2.357 RESID 47 (K): HA 4.107 4.107 4.219 -0.112 RESID 47 (K): C 177.450 177.450 175.844 1.606 RESID 47 (K): CA 55.109 55.109 57.269 -2.160 RESID 47 (K): CB 28.849 28.849 32.616 -3.767 RESID 47 (K): H 7.668 7.668 8.373 -0.705 RESID 48 (K): N 118.900 118.900 117.254 1.646 RESID 48 (K): HA 4.603 4.603 4.511 0.092 RESID 48 (K): C 177.786 177.786 175.663 2.123 RESID 48 (K): CA 51.514 51.514 54.712 -3.198 RESID 48 (K): CB 28.458 28.458 31.923 -3.465 RESID 48 (K): H 7.382 7.382 7.521 -0.139 RESID 49 (N): N 115.995 115.995 116.993 -0.998 RESID 49 (N): HA 4.258 4.258 4.361 -0.103 RESID 49 (N): C 180.354 180.354 175.893 4.461 RESID 49 (N): CA 52.414 52.414 54.234 -1.820 RESID 49 (N): CB 33.322 33.322 37.377 -4.055 RESID 49 (N): H 8.021 8.021 8.332 -0.311 RESID 50 (G): N 104.621 104.621 102.161 2.460 RESID 50 (G): C 180.665 180.665 173.395 7.270 RESID 50 (G): CA 42.533 42.533 45.934 -3.401 RESID 50 (G): H 8.512 8.512 8.820 -0.308 RESID 51 (N): N 118.054 118.054 118.352 -0.298 RESID 51 (N): HA 4.799 4.799 4.596 0.203 RESID 51 (N): C 179.848 179.848 175.513 4.335 RESID 51 (N): CA 52.093 52.093 52.031 0.062 RESID 51 (N): CB 35.797 35.797 38.493 -2.696 RESID 51 (N): H 7.146 7.146 7.667 -0.521 RESID 52 (L): N 126.673 126.673 119.349 7.324 RESID 52 (L): HA 4.320 4.320 4.233 0.087 RESID 52 (L): C 176.682 176.682 177.741 -1.059 RESID 52 (L): CA 51.441 51.441 55.301 -3.861 RESID 52 (L): CB 40.462 40.462 41.552 -1.090 RESID 52 (L): H 8.607 8.607 7.745 0.862 RESID 53 (G): N 108.525 108.525 106.875 1.650 RESID 53 (G): C 182.708 182.708 173.916 8.792 RESID 53 (G): CA 41.602 41.602 45.340 -3.738 RESID 53 (G): H 8.121 8.121 7.429 0.692 RESID 54 (Y): N 114.992 114.992 122.939 -7.947 RESID 54 (Y): HA 5.182 5.182 5.093 0.089 RESID 54 (Y): C 176.195 176.195 176.560 -0.365 RESID 54 (Y): CA 55.026 55.026 57.919 -2.893 RESID 54 (Y): CB 37.395 37.395 39.490 -2.095 RESID 54 (Y): H 8.187 8.187 8.470 -0.283 RESID 55 (F): N 118.041 118.041 122.156 -4.115 RESID 55 (F): HA 5.103 5.103 5.003 0.100 RESID 55 (F): C 181.875 181.875 173.509 8.366 RESID 55 (F): CA 52.925 52.925 55.947 -3.022 RESID 55 (F): CB 38.167 38.167 41.336 -3.169 RESID 55 (F): H 9.093 9.093 8.553 0.540 RESID 56 (T): N 109.577 109.577 108.933 0.644 RESID 56 (T): HA 5.267 5.267 3.989 1.278 RESID 56 (T): C 178.403 178.403 173.624 4.779 RESID 56 (T): CA 56.522 56.522 60.482 -3.960 RESID 56 (T): CB 69.673 69.673 71.653 -1.980 RESID 56 (T): H 7.949 7.949 7.859 0.090 RESID 57 (K): N 121.639 121.639 121.552 0.087 RESID 57 (K): HA 3.995 3.995 4.338 -0.343 RESID 57 (K): C 176.706 176.706 176.939 -0.233 RESID 57 (K): CA 55.695 55.695 57.321 -1.626 RESID 57 (K): CB 29.384 29.384 31.904 -2.520 RESID 57 (K): H 8.703 8.703 8.661 0.042 RESID 58 (G): N 114.416 114.416 112.552 1.864 RESID 58 (G): C 180.079 180.079 174.875 5.204 RESID 58 (G): CA 42.359 42.359 45.147 -2.788 RESID 58 (G): H 10.495 10.495 9.006 1.489 RESID 59 (M): N 118.231 118.231 118.350 -0.119 RESID 59 (M): HA 4.366 4.366 4.638 -0.272 RESID 59 (M): C 178.798 178.798 175.885 2.913 RESID 59 (M): CA 55.129 55.129 55.934 -0.805 RESID 59 (M): CB 32.196 32.196 33.597 -1.401 RESID 59 (M): H 7.681 7.681 7.982 -0.301 RESID 60 (M): N 118.667 118.667 117.845 0.822 RESID 60 (M): HA 4.629 4.629 4.808 -0.179 RESID 60 (M): C 178.834 178.834 174.949 3.885 RESID 60 (M): CA 49.108 49.108 53.855 -4.747 RESID 60 (M): CB 30.952 30.952 35.023 -4.071 RESID 60 (M): H 8.905 8.905 7.806 1.099 RESID 61 (V): N 114.198 114.198 115.667 -1.469 RESID 61 (V): HA 4.156 4.156 4.489 -0.333 RESID 61 (V): C 176.731 176.731 176.494 0.237 RESID 61 (V): CA 59.365 59.365 60.000 -0.635 RESID 61 (V): CB 29.681 29.681 33.685 -4.004 RESID 61 (V): H 8.062 8.062 8.062 0.000 RESID 62 (K): N 124.862 124.862 121.992 2.870 RESID 62 (K): HA 4.149 4.149 4.208 -0.059 RESID 62 (K): CA 58.246 58.246 60.255 -2.009 RESID 62 (K): CB 27.150 27.150 31.062 -3.912 RESID 62 (K): H 8.736 8.736 8.945 -0.209 RESID 63 (P): HA 4.398 4.398 4.356 0.042 RESID 63 (P): C 174.841 174.841 175.457 -0.616 RESID 63 (P): CA 62.928 62.928 63.520 -0.592 RESID 63 (P): CB 28.227 28.227 29.779 -1.552 RESID 64 (F): N 115.340 115.340 118.488 -3.148 RESID 64 (F): HA 3.634 3.634 4.398 -0.764 RESID 64 (F): C 178.782 178.782 174.372 4.410 RESID 64 (F): CA 57.693 57.693 59.405 -1.712 RESID 64 (F): CB 37.274 37.274 40.034 -2.760 RESID 64 (F): H 6.870 6.870 8.003 -1.133 RESID 65 (E): N 120.356 120.356 120.439 -0.083 RESID 65 (E): HA 3.952 3.952 4.002 -0.050 RESID 65 (E): C 177.209 177.209 178.021 -0.812 RESID 65 (E): CA 57.784 57.784 59.479 -1.695 RESID 65 (E): CB 28.089 28.089 30.155 -2.066 RESID 65 (E): H 8.429 8.429 8.422 0.007 RESID 66 (D): N 117.560 117.560 120.203 -2.643 RESID 66 (D): HA 4.303 4.303 4.234 0.069 RESID 66 (D): C 176.337 176.337 176.937 -0.600 RESID 66 (D): CA 54.027 54.027 56.555 -2.528 RESID 66 (D): CB 37.522 37.522 40.514 -2.992 RESID 66 (D): H 8.925 8.925 7.576 1.349 RESID 67 (A): N 117.959 117.959 117.962 -0.003 RESID 67 (A): HA 4.125 4.125 4.094 0.031 RESID 67 (A): C 174.155 174.155 176.185 -2.030 RESID 67 (A): CA 51.107 51.107 51.342 -0.235 RESID 67 (A): CB 17.222 17.222 17.625 -0.403 RESID 67 (A): H 6.805 6.805 8.205 -1.400 RESID 68 (A): N 120.884 120.884 120.199 0.685 RESID 68 (A): HA 3.673 3.673 4.048 -0.375 RESID 68 (A): C 175.535 175.535 176.715 -1.180 RESID 68 (A): CA 52.324 52.324 52.129 0.195 RESID 68 (A): CB 15.955 15.955 20.279 -4.324 RESID 68 (A): H 8.836 8.836 6.876 1.960 RESID 69 (F): N 110.173 110.173 112.510 -2.337 RESID 69 (F): HA 4.002 4.002 4.903 -0.901 RESID 69 (F): C 178.751 178.751 175.310 3.441 RESID 69 (F): CA 58.480 58.480 55.946 2.534 RESID 69 (F): CB 34.828 34.828 39.434 -4.606 RESID 69 (F): H 8.087 8.087 6.888 1.199 RESID 70 (K): N 116.963 116.963 121.432 -4.469 RESID 70 (K): HA 4.378 4.378 4.415 -0.037 RESID 70 (K): C 177.534 177.534 175.575 1.959 RESID 70 (K): CA 53.602 53.602 56.985 -3.383 RESID 70 (K): CB 31.105 31.105 31.955 -0.850 RESID 70 (K): H 6.997 6.997 8.002 -1.005 RESID 71 (L): N 118.952 118.952 119.828 -0.876 RESID 71 (L): HA 4.194 4.194 4.555 -0.361 RESID 71 (L): C 176.388 176.388 176.664 -0.276 RESID 71 (L): CA 51.970 51.970 53.294 -1.325 RESID 71 (L): CB 39.942 39.942 42.477 -2.535 RESID 71 (L): H 6.933 6.933 7.371 -0.438 RESID 72 (Q): N 121.738 121.738 119.264 2.474 RESID 72 (Q): HA 4.320 4.320 4.412 -0.092 RESID 72 (Q): C 177.973 177.973 174.895 3.078 RESID 72 (Q): CA 51.222 51.222 54.295 -3.074 RESID 72 (Q): CB 26.606 26.606 31.254 -4.648 RESID 72 (Q): H 9.040 9.040 8.344 0.696 RESID 73 (V): N 122.076 122.076 122.078 -0.002 RESID 73 (V): HA 2.831 2.831 3.934 -1.103 RESID 73 (V): C 177.702 177.702 176.230 1.472 RESID 73 (V): CA 64.398 64.398 63.893 0.505 RESID 73 (V): CB 27.458 27.458 30.922 -3.464 RESID 73 (V): H 8.759 8.759 8.448 0.311 RESID 74 (G): N 117.298 117.298 115.708 1.590 RESID 74 (G): C 181.597 181.597 173.330 8.267 RESID 74 (G): CA 41.859 41.859 44.688 -2.829 RESID 74 (G): H 8.626 8.626 8.227 0.399 RESID 75 (E): N 122.135 122.135 120.557 1.578 RESID 75 (E): HA 4.136 4.136 4.636 -0.500 RESID 75 (E): C 180.891 180.891 175.496 5.395 RESID 75 (E): CA 53.363 53.363 54.773 -1.410 RESID 75 (E): CB 29.409 29.409 32.040 -2.631 RESID 75 (E): H 7.877 7.877 8.116 -0.239 RESID 76 (V): N 121.950 121.950 125.351 -3.401 RESID 76 (V): HA 4.940 4.940 4.316 0.624 RESID 76 (V): C 177.920 177.920 176.619 1.301 RESID 76 (V): CA 56.931 56.931 62.110 -5.179 RESID 76 (V): CB 31.041 31.041 32.336 -1.294 RESID 76 (V): H 7.877 7.877 8.502 -0.625 RESID 77 (S): N 125.434 125.434 124.253 1.181 RESID 77 (S): HA 4.275 4.275 4.485 -0.210 RESID 77 (S): C 181.544 181.544 174.219 7.325 RESID 77 (S): CA 56.028 56.028 57.953 -1.925 RESID 77 (S): CB 62.729 62.729 65.293 -2.564 RESID 77 (S): H 9.611 9.611 9.084 0.527 RESID 78 (E): N 114.680 114.680 116.642 -1.962 RESID 78 (E): HA 4.611 4.611 4.768 -0.157 RESID 78 (E): CA 52.746 52.746 52.415 0.331 RESID 78 (E): CB 25.504 25.504 29.873 -4.369 RESID 78 (E): H 7.589 7.589 8.564 -0.975 RESID 79 (P): HA 4.730 4.730 4.524 0.206 RESID 79 (P): C 177.642 177.642 175.741 1.901 RESID 79 (P): CA 60.478 60.478 62.822 -2.344 RESID 79 (P): CB 28.300 28.300 30.813 -2.513 RESID 80 (I): N 127.418 127.418 125.247 2.171 RESID 80 (I): HA 4.500 4.500 4.126 0.374 RESID 80 (I): C 179.315 179.315 175.891 3.424 RESID 80 (I): CA 54.708 54.708 59.333 -4.625 RESID 80 (I): CB 37.118 37.118 36.988 0.130 RESID 80 (I): H 9.614 9.614 8.119 1.495 RESID 81 (K): N 129.156 129.156 129.972 -0.816 RESID 81 (K): HA 4.276 4.276 4.117 0.159 RESID 81 (K): C 179.186 179.186 175.588 3.598 RESID 81 (K): CA 52.880 52.880 57.118 -4.238 RESID 81 (K): CB 30.805 30.805 32.675 -1.870 RESID 81 (K): H 8.637 8.637 8.772 -0.135 RESID 82 (S): N 125.346 125.346 121.439 3.907 RESID 82 (S): HA 4.836 4.836 4.721 0.115 RESID 82 (S): C 179.369 179.369 174.012 5.357 RESID 82 (S): CA 53.893 53.893 56.073 -2.180 RESID 82 (S): CB 64.579 64.579 65.073 -0.494 RESID 82 (S): H 9.532 9.532 7.962 1.570 RESID 83 (E): N 118.760 118.760 120.095 -1.335 RESID 83 (E): HA 4.048 4.048 4.002 0.046 RESID 83 (E): C 177.803 177.803 176.905 0.898 RESID 83 (E): CA 55.358 55.358 58.847 -3.489 RESID 83 (E): CB 26.345 26.345 29.166 -2.821 RESID 83 (E): H 9.535 9.535 8.622 0.913 RESID 84 (F): N 118.360 118.360 116.890 1.470 RESID 84 (F): HA 4.528 4.528 4.567 -0.039 RESID 84 (F): C 179.367 179.367 175.661 3.706 RESID 84 (F): CA 55.118 55.118 57.464 -2.346 RESID 84 (F): CB 37.036 37.036 39.528 -2.492 RESID 84 (F): H 8.803 8.803 7.956 0.847 RESID 85 (G): N 107.365 107.365 106.094 1.271 RESID 85 (G): C 184.805 184.805 173.159 11.646 RESID 85 (G): CA 41.678 41.678 44.248 -2.570 RESID 85 (G): H 7.323 7.323 7.256 0.067 RESID 86 (Y): N 119.303 119.303 122.797 -3.494 RESID 86 (Y): HA 4.995 4.995 4.651 0.344 RESID 86 (Y): C 180.178 180.178 175.911 4.267 RESID 86 (Y): CA 54.376 54.376 58.733 -4.357 RESID 86 (Y): CB 38.443 38.443 38.204 0.239 RESID 86 (Y): H 8.990 8.990 8.000 0.990 RESID 87 (H): N 120.588 120.588 124.188 -3.600 RESID 87 (H): HA 5.531 5.531 5.174 0.357 RESID 87 (H): CA 51.473 51.473 55.952 -4.479 RESID 87 (H): CB 28.179 28.179 31.372 -3.193 RESID 87 (H): H 9.791 9.791 8.671 1.120 RESID 88 (I): N 122.986 122.986 127.543 -4.557 RESID 88 (I): HA 4.045 4.045 4.487 -0.442 RESID 88 (I): C 179.375 179.375 175.696 3.679 RESID 88 (I): CA 59.223 59.223 59.171 0.052 RESID 88 (I): CB 37.353 37.353 36.589 0.764 RESID 88 (I): H 9.161 9.161 8.273 0.888 RESID 89 (I): N 128.220 128.220 128.760 -0.540 RESID 89 (I): HA 4.781 4.781 4.499 0.282 RESID 89 (I): C 181.174 181.174 174.978 6.196 RESID 89 (I): CA 57.728 57.728 61.078 -3.350 RESID 89 (I): CB 38.596 38.596 38.584 0.012 RESID 89 (I): H 8.568 8.568 8.100 0.468 RESID 90 (K): N 125.284 125.284 127.143 -1.859 RESID 90 (K): HA 5.164 5.164 4.981 0.183 RESID 90 (K): C 179.565 179.565 175.561 4.004 RESID 90 (K): CA 51.371 51.371 54.263 -2.892 RESID 90 (K): CB 32.655 32.655 35.607 -2.952 RESID 90 (K): H 8.580 8.580 7.811 0.769 RESID 91 (R): N 126.331 126.331 127.258 -0.927 RESID 91 (R): HA 5.017 5.017 4.415 0.602 RESID 91 (R): C 179.376 179.376 175.367 4.009 RESID 91 (R): CA 52.913 52.913 57.546 -4.633 RESID 91 (R): CB 27.562 27.562 30.980 -3.418 RESID 91 (R): H 7.641 7.641 8.166 -0.525 RESID 92 (F): N 127.260 127.260 123.510 3.750 RESID 92 (F): HA 4.506 4.506 4.598 -0.091 RESID 92 (F): C 179.492 179.492 176.584 2.908 RESID 92 (F): CA 56.238 56.238 57.983 -1.745 RESID 92 (F): CB 39.606 39.606 40.879 -1.273 RESID 92 (F): H 9.044 9.044 8.137 0.907 N HA C CA CB H RESID 3 (S): 3.905 0.373 ----- -2.835 -1.600 0.170 RESID 4 (N): 3.142 0.116 6.330 -4.056 -3.366 0.069 RESID 5 (K): 3.713 0.019 4.450 -2.610 -3.441 0.520 RESID 6 (I): 2.242 0.843 8.696 -2.400 -2.350 0.127 RESID 7 (K): -1.085 0.162 0.516 -6.277 -2.013 -0.041 RESID 8 (C): -1.143 0.639 9.299 -4.227 0.130 -1.255 RESID 9 (S): 0.458 0.412 8.304 -3.124 -1.328 0.691 RESID 10 (H): 5.437 1.215 ----- -4.724 2.261 0.766 RESID 11 (I): 0.136 -0.798 8.250 -1.623 -2.818 0.082 RESID 12 (L): 0.786 -0.392 3.414 -3.325 -1.523 -0.425 RESID 13 (V): 0.678 0.230 4.025 -3.931 -2.253 1.089 RESID 14 (S): 1.463 -0.013 5.515 0.490 -1.757 0.244 RESID 15 (K): -3.020 0.047 1.506 -2.976 -0.929 -0.099 RESID 16 (Q): 2.017 -0.573 -0.671 -2.450 -2.853 -0.241 RESID 17 (S): -1.004 -0.331 1.103 -3.111 -4.311 0.208 RESID 18 (E): 0.836 -0.039 -1.605 -3.333 -2.664 -1.036 RESID 19 (A): 2.211 -0.346 -4.008 -2.856 -4.524 -0.157 RESID 20 (L): -1.249 -0.186 -3.286 -1.425 -3.164 0.270 RESID 21 (A): -0.413 -0.158 -5.517 -2.524 -2.952 -0.164 RESID 22 (I): 2.195 -0.408 -0.490 -0.795 -2.603 0.204 RESID 23 (M): 2.406 -0.191 -1.915 -3.374 -5.899 0.474 RESID 24 (E): -0.676 -0.210 -2.924 -1.735 -3.831 -0.268 RESID 25 (K): 1.286 -0.082 -4.511 -2.344 -2.840 -0.488 RESID 26 (L): 2.399 0.059 -6.237 -2.394 -3.021 0.828 RESID 27 (K): 2.382 0.017 -1.229 -2.151 -2.890 0.393 RESID 28 (S): 1.110 0.097 5.294 -3.067 -3.731 -0.240 RESID 29 (G): -1.684 ----- 5.638 -2.840 ----- -0.159 RESID 30 (E): 1.569 -0.242 3.225 -0.769 -3.933 -0.225 RESID 31 (K): 2.352 -0.411 -0.245 -1.120 -3.638 0.566 RESID 32 (F): 0.074 -0.589 0.614 -1.748 -2.014 -0.162 RESID 33 (G): -2.118 ----- 3.441 -2.198 ----- 0.578 RESID 34 (K): -0.099 -0.140 -1.082 -2.389 -2.068 -1.140 RESID 35 (L): 2.131 -0.610 -1.721 -0.712 -4.190 0.110 RESID 36 (A): -2.623 -0.244 -1.900 -2.060 -3.715 0.474 RESID 37 (K): 1.346 -0.566 -1.275 -0.446 -2.686 -0.113 RESID 38 (E): -2.157 -0.390 -0.725 -1.178 -2.531 0.206 RESID 39 (L): -5.531 0.427 -0.405 -4.735 -0.630 0.162 RESID 40 (S): -3.973 0.233 1.515 -4.957 -0.187 0.362 RESID 41 (I): -0.948 0.272 1.899 -2.852 -3.898 1.512 RESID 42 (D): -1.564 0.400 2.930 -5.773 -4.313 -0.543 RESID 43 (S): 1.560 -0.332 4.123 -0.221 -1.676 -0.378 RESID 44 (G): -3.544 ----- 5.053 -2.359 ----- 0.352 RESID 45 (S): -7.517 -0.305 1.564 -2.337 -1.577 -0.873 RESID 46 (A): 7.497 -0.632 -2.702 -0.146 -2.606 1.246 RESID 47 (K): -2.357 -0.112 1.606 -2.160 -3.767 -0.705 RESID 48 (K): 1.646 0.092 2.123 -3.198 -3.465 -0.139 RESID 49 (N): -0.998 -0.103 4.461 -1.820 -4.055 -0.311 RESID 50 (G): 2.460 ----- 7.270 -3.401 ----- -0.308 RESID 51 (N): -0.298 0.203 4.335 0.062 -2.696 -0.521 RESID 52 (L): 7.324 0.087 -1.059 -3.861 -1.090 0.862 RESID 53 (G): 1.650 ----- 8.792 -3.738 ----- 0.692 RESID 54 (Y): -7.947 0.089 -0.365 -2.893 -2.095 -0.283 RESID 55 (F): -4.115 0.100 8.366 -3.022 -3.169 0.540 RESID 56 (T): 0.644 1.278 4.779 -3.960 -1.980 0.090 RESID 57 (K): 0.087 -0.343 -0.233 -1.626 -2.520 0.042 RESID 58 (G): 1.864 ----- 5.204 -2.788 ----- 1.489 RESID 59 (M): -0.119 -0.272 2.913 -0.805 -1.401 -0.301 RESID 60 (M): 0.822 -0.179 3.885 -4.747 -4.071 1.099 RESID 61 (V): -1.469 -0.333 0.237 -0.635 -4.004 0.000 RESID 62 (K): 2.870 -0.059 ----- -2.009 -3.912 -0.209 RESID 63 (P): ----- 0.042 -0.616 -0.592 -1.552 ----- RESID 64 (F): -3.148 -0.764 4.410 -1.712 -2.760 -1.133 RESID 65 (E): -0.083 -0.050 -0.812 -1.695 -2.066 0.007 RESID 66 (D): -2.643 0.069 -0.600 -2.528 -2.992 1.349 RESID 67 (A): -0.003 0.031 -2.030 -0.235 -0.403 -1.400 RESID 68 (A): 0.685 -0.375 -1.180 0.195 -4.324 1.960 RESID 69 (F): -2.337 -0.901 3.441 2.534 -4.606 1.199 RESID 70 (K): -4.469 -0.037 1.959 -3.383 -0.850 -1.005 RESID 71 (L): -0.876 -0.361 -0.276 -1.325 -2.535 -0.438 RESID 72 (Q): 2.474 -0.092 3.078 -3.074 -4.648 0.696 RESID 73 (V): -0.002 -1.103 1.472 0.505 -3.464 0.311 RESID 74 (G): 1.590 ----- 8.267 -2.829 ----- 0.399 RESID 75 (E): 1.578 -0.500 5.395 -1.410 -2.631 -0.239 RESID 76 (V): -3.401 0.624 1.301 -5.179 -1.294 -0.625 RESID 77 (S): 1.181 -0.210 7.325 -1.925 -2.564 0.527 RESID 78 (E): -1.962 -0.157 ----- 0.331 -4.369 -0.975 RESID 79 (P): ----- 0.206 1.901 -2.344 -2.513 ----- RESID 80 (I): 2.171 0.374 3.424 -4.625 0.130 1.495 RESID 81 (K): -0.816 0.159 3.598 -4.238 -1.870 -0.135 RESID 82 (S): 3.907 0.115 5.357 -2.180 -0.494 1.570 RESID 83 (E): -1.335 0.046 0.898 -3.489 -2.821 0.913 RESID 84 (F): 1.470 -0.039 3.706 -2.346 -2.492 0.847 RESID 85 (G): 1.271 ----- 11.646 -2.570 ----- 0.067 RESID 86 (Y): -3.494 0.344 4.267 -4.357 0.239 0.990 RESID 87 (H): -3.600 0.357 ----- -4.479 -3.193 1.120 RESID 88 (I): -4.557 -0.442 3.679 0.052 0.764 0.888 RESID 89 (I): -0.540 0.282 6.196 -3.350 0.012 0.468 RESID 90 (K): -1.859 0.183 4.004 -2.892 -2.952 0.769 RESID 91 (R): -0.927 0.602 4.009 -4.633 -3.418 -0.525 RESID 92 (F): 3.750 -0.091 2.908 -1.745 -1.273 0.907 DATA CS_STAT_INFO N RMS: 2.751 ppm Count: 88 Average Difference: -0.012 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 99 Average Difference: -0.000 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 4.283 ppm Count: 85 Average Difference: -2.274 +/- 3.651 ppm DATA CS_STAT_INFO CA RMS: 2.882 ppm Count: 91 Average Difference: 2.430 +/- 1.559 ppm DATA CS_STAT_INFO CB RMS: 2.878 ppm Count: 83 Average Difference: 2.505 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 88 Average Difference: -0.179 +/- 0.706 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.621 -0.152 RESID 2 (P): CA 60.249 60.249 62.823 -2.574 RESID 2 (P): CB 29.536 29.536 32.503 -2.967 RESID 3 (S): N 116.356 116.356 120.987 -4.631 RESID 3 (S): HA 4.457 4.457 4.547 -0.090 RESID 3 (S): CA 55.255 55.255 58.032 -2.777 RESID 3 (S): CB 61.066 61.066 62.217 -1.151 RESID 3 (S): H 8.502 8.502 8.601 -0.099 RESID 4 (N): N 120.863 120.863 120.085 0.778 RESID 4 (N): HA 4.696 4.696 4.618 0.078 RESID 4 (N): C 180.499 180.499 174.340 6.159 RESID 4 (N): CA 50.736 50.736 54.974 -4.238 RESID 4 (N): CB 35.801 35.801 39.715 -3.914 RESID 4 (N): H 8.463 8.463 7.928 0.535 RESID 5 (K): N 119.444 119.444 115.381 4.063 RESID 5 (K): HA 5.096 5.096 5.131 -0.035 RESID 5 (K): C 179.306 179.306 174.534 4.772 RESID 5 (K): CA 51.949 51.949 54.501 -2.552 RESID 5 (K): CB 32.641 32.641 36.491 -3.850 RESID 5 (K): H 7.965 7.965 7.723 0.242 RESID 6 (I): N 115.941 115.941 113.648 2.293 RESID 6 (I): HA 4.561 4.561 3.653 0.908 RESID 6 (I): C 183.130 183.130 174.367 8.763 RESID 6 (I): CA 56.718 56.718 59.363 -2.645 RESID 6 (I): CB 39.704 39.704 42.021 -2.317 RESID 6 (I): H 8.133 8.133 7.982 0.151 RESID 7 (K): N 122.265 122.265 124.275 -2.010 RESID 7 (K): HA 4.755 4.755 4.478 0.277 RESID 7 (K): C 177.364 177.364 176.599 0.765 RESID 7 (K): CA 51.228 51.228 57.773 -6.545 RESID 7 (K): CB 31.186 31.186 33.025 -1.839 RESID 7 (K): H 8.155 8.155 8.246 -0.091 RESID 8 (C): N 118.452 118.452 122.500 -4.048 RESID 8 (C): HA 5.755 5.755 5.287 0.468 RESID 8 (C): C 181.803 181.803 172.824 8.979 RESID 8 (C): CA 53.600 53.600 57.960 -4.360 RESID 8 (C): CB 30.585 30.585 31.685 -1.100 RESID 8 (C): H 7.243 7.243 8.808 -1.565 RESID 9 (S): N 115.559 115.559 114.145 1.414 RESID 9 (S): HA 5.777 5.777 5.465 0.312 RESID 9 (S): C 181.609 181.609 173.076 8.533 RESID 9 (S): CA 53.256 53.256 56.578 -3.322 RESID 9 (S): CB 64.431 64.431 65.866 -1.435 RESID 9 (S): H 9.148 9.148 8.429 0.719 RESID 10 (H): N 119.227 119.227 113.634 5.593 RESID 10 (H): HA 6.491 6.491 5.296 1.195 RESID 10 (H): CA 51.244 51.244 55.975 -4.731 RESID 10 (H): CB 34.648 34.648 32.383 2.265 RESID 10 (H): H 9.626 9.626 9.074 0.552 RESID 11 (I): N 121.859 121.859 121.364 0.495 RESID 11 (I): HA 3.408 3.408 4.252 -0.844 RESID 11 (I): C 182.235 182.235 174.219 8.016 RESID 11 (I): CA 58.608 58.608 60.388 -1.780 RESID 11 (I): CB 38.557 38.557 41.010 -2.453 RESID 11 (I): H 8.978 8.978 8.940 0.038 RESID 12 (L): N 128.789 128.789 129.092 -0.303 RESID 12 (L): HA 5.048 5.048 5.403 -0.355 RESID 12 (L): C 180.111 180.111 176.723 3.388 RESID 12 (L): CA 49.529 49.529 53.287 -3.758 RESID 12 (L): CB 42.274 42.274 42.577 -0.303 RESID 12 (L): H 7.659 7.659 8.025 -0.366 RESID 13 (V): N 117.652 117.652 118.827 -1.175 RESID 13 (V): HA 4.923 4.923 4.578 0.345 RESID 13 (V): C 178.956 178.956 175.735 3.221 RESID 13 (V): CA 56.356 56.356 60.153 -3.797 RESID 13 (V): CB 32.245 32.245 34.377 -2.132 RESID 13 (V): H 8.916 8.916 7.567 1.349 RESID 14 (S): N 115.236 115.236 114.834 0.402 RESID 14 (S): HA 4.591 4.591 4.454 0.137 RESID 14 (S): C 179.440 179.440 173.775 5.665 RESID 14 (S): CA 58.302 58.302 58.836 -0.534 RESID 14 (S): CB 61.585 61.585 63.435 -1.850 RESID 14 (S): H 8.799 8.799 8.717 0.082 RESID 15 (K): N 117.100 117.100 117.671 -0.571 RESID 15 (K): HA 4.813 4.813 4.750 0.063 RESID 15 (K): C 178.183 178.183 176.246 1.937 RESID 15 (K): CA 51.798 51.798 55.151 -3.353 RESID 15 (K): CB 32.956 32.956 35.003 -2.047 RESID 15 (K): H 7.749 7.749 7.651 0.098 RESID 16 (Q): N 126.339 126.339 122.036 4.303 RESID 16 (Q): HA 2.545 2.545 3.628 -1.083 RESID 16 (Q): C 176.604 176.604 177.612 -1.008 RESID 16 (Q): CA 56.439 56.439 58.954 -2.515 RESID 16 (Q): CB 24.764 24.764 28.286 -3.522 RESID 16 (Q): H 8.810 8.810 9.185 -0.375 RESID 17 (S): N 112.691 112.691 112.058 0.633 RESID 17 (S): HA 3.841 3.841 4.179 -0.338 RESID 17 (S): C 176.880 176.880 175.216 1.664 RESID 17 (S): CA 58.169 58.169 60.879 -2.710 RESID 17 (S): CB 58.144 58.144 62.635 -4.491 RESID 17 (S): H 8.637 8.637 8.366 0.271 RESID 18 (E): N 122.640 122.640 119.318 3.322 RESID 18 (E): HA 4.044 4.044 4.387 -0.343 RESID 18 (E): C 176.035 176.035 177.147 -1.112 RESID 18 (E): CA 55.051 55.051 57.594 -2.543 RESID 18 (E): CB 26.903 26.903 30.519 -3.616 RESID 18 (E): H 6.560 6.560 7.696 -1.136 RESID 19 (A): N 122.963 122.963 121.446 1.517 RESID 19 (A): HA 3.805 3.805 4.121 -0.316 RESID 19 (A): C 175.728 175.728 179.810 -4.082 RESID 19 (A): CA 51.950 51.950 54.941 -2.991 RESID 19 (A): CB 14.490 14.490 18.970 -4.480 RESID 19 (A): H 7.435 7.435 7.643 -0.208 RESID 20 (L): N 117.683 117.683 119.736 -2.053 RESID 20 (L): HA 3.901 3.901 4.097 -0.196 RESID 20 (L): C 174.983 174.983 178.231 -3.248 RESID 20 (L): CA 55.009 55.009 56.611 -1.602 RESID 20 (L): CB 38.841 38.841 41.838 -2.997 RESID 20 (L): H 8.204 8.204 8.238 -0.034 RESID 21 (A): N 122.191 122.191 122.173 0.018 RESID 21 (A): HA 4.144 4.144 4.144 -0.000 RESID 21 (A): C 173.510 173.510 179.027 -5.517 RESID 21 (A): CA 52.086 52.086 54.428 -2.342 RESID 21 (A): CB 14.862 14.862 17.752 -2.890 RESID 21 (A): H 7.432 7.432 7.957 -0.525 RESID 22 (I): N 120.079 120.079 118.922 1.157 RESID 22 (I): HA 3.403 3.403 3.830 -0.427 RESID 22 (I): C 177.128 177.128 177.433 -0.305 RESID 22 (I): CA 62.278 62.278 63.330 -1.052 RESID 22 (I): CB 34.307 34.307 37.168 -2.861 RESID 22 (I): H 7.649 7.649 7.495 0.154 RESID 23 (M): N 118.682 118.682 115.146 3.536 RESID 23 (M): HA 4.260 4.260 4.500 -0.240 RESID 23 (M): C 175.086 175.086 176.965 -1.879 RESID 23 (M): CA 54.737 54.737 57.894 -3.157 RESID 23 (M): CB 27.240 27.240 33.051 -5.811 RESID 23 (M): H 8.008 8.008 7.616 0.392 RESID 24 (E): N 118.261 118.261 120.255 -1.994 RESID 24 (E): HA 4.005 4.005 4.326 -0.321 RESID 24 (E): C 175.157 175.157 178.340 -3.183 RESID 24 (E): CA 56.463 56.463 58.138 -1.675 RESID 24 (E): CB 26.251 26.251 30.132 -3.881 RESID 24 (E): H 7.527 7.527 7.908 -0.381 RESID 25 (K): N 121.138 121.138 119.329 1.809 RESID 25 (K): HA 4.009 4.009 4.119 -0.110 RESID 25 (K): C 174.603 174.603 179.114 -4.511 RESID 25 (K): CA 56.861 56.861 58.874 -2.013 RESID 25 (K): CB 29.809 29.809 32.419 -2.611 RESID 25 (K): H 7.645 7.645 8.283 -0.638 RESID 26 (L): N 121.410 121.410 118.914 2.496 RESID 26 (L): HA 4.181 4.181 4.150 0.031 RESID 26 (L): C 172.921 172.921 179.162 -6.241 RESID 26 (L): CA 54.907 54.907 57.176 -2.269 RESID 26 (L): CB 38.505 38.505 41.382 -2.877 RESID 26 (L): H 8.617 8.617 7.765 0.852 RESID 27 (K): N 121.975 121.975 119.527 2.448 RESID 27 (K): HA 4.023 4.023 4.005 0.018 RESID 27 (K): C 176.493 176.493 177.419 -0.926 RESID 27 (K): CA 56.612 56.612 58.921 -2.309 RESID 27 (K): CB 29.258 29.258 32.088 -2.830 RESID 27 (K): H 8.239 8.239 8.049 0.190 RESID 28 (S): N 113.123 113.123 112.319 0.804 RESID 28 (S): HA 4.472 4.472 4.444 0.028 RESID 28 (S): C 180.378 180.378 174.587 5.791 RESID 28 (S): CA 56.232 56.232 59.427 -3.195 RESID 28 (S): CB 60.798 60.798 64.196 -3.398 RESID 28 (S): H 7.620 7.620 7.832 -0.212 RESID 29 (G): N 107.497 107.497 107.860 -0.363 RESID 29 (G): C 179.552 179.552 173.628 5.924 RESID 29 (G): CA 42.048 42.048 44.999 -2.951 RESID 29 (G): H 7.667 7.667 7.743 -0.076 RESID 30 (E): N 121.320 121.320 119.738 1.582 RESID 30 (E): HA 4.223 4.223 4.522 -0.299 RESID 30 (E): C 178.900 178.900 175.711 3.189 RESID 30 (E): CA 54.202 54.202 55.088 -0.886 RESID 30 (E): CB 27.081 27.081 31.047 -3.966 RESID 30 (E): H 7.690 7.690 7.879 -0.189 RESID 31 (K): N 122.239 122.239 120.030 2.209 RESID 31 (K): HA 4.231 4.231 4.711 -0.480 RESID 31 (K): C 177.152 177.152 176.628 0.524 RESID 31 (K): CA 53.334 53.334 54.676 -1.342 RESID 31 (K): CB 30.136 30.136 33.980 -3.845 RESID 31 (K): H 8.793 8.793 8.244 0.549 RESID 32 (F): N 126.167 126.167 125.555 0.612 RESID 32 (F): HA 3.635 3.635 4.241 -0.606 RESID 32 (F): C 177.437 177.437 177.220 0.217 RESID 32 (F): CA 60.082 60.082 62.166 -2.084 RESID 32 (F): CB 37.526 37.526 39.636 -2.110 RESID 32 (F): H 9.002 9.002 9.144 -0.142 RESID 33 (G): N 103.648 103.648 106.047 -2.399 RESID 33 (G): C 179.280 179.280 175.985 3.295 RESID 33 (G): CA 44.159 44.159 47.178 -3.019 RESID 33 (G): H 9.168 9.168 8.717 0.451 RESID 34 (K): N 120.972 120.972 119.950 1.022 RESID 34 (K): HA 3.970 3.970 4.144 -0.174 RESID 34 (K): C 176.326 176.326 177.479 -1.153 RESID 34 (K): CA 56.242 56.242 58.474 -2.232 RESID 34 (K): CB 30.335 30.335 31.914 -1.579 RESID 34 (K): H 6.642 6.642 8.439 -1.797 RESID 35 (L): N 118.154 118.154 116.254 1.900 RESID 35 (L): HA 3.903 3.903 4.466 -0.563 RESID 35 (L): C 175.872 175.872 177.895 -2.023 RESID 35 (L): CA 54.492 54.492 55.672 -1.180 RESID 35 (L): CB 38.770 38.770 42.575 -3.805 RESID 35 (L): H 7.425 7.425 7.551 -0.126 RESID 36 (A): N 120.438 120.438 122.889 -2.451 RESID 36 (A): HA 3.690 3.690 3.982 -0.292 RESID 36 (A): C 176.117 176.117 178.811 -2.694 RESID 36 (A): CA 52.574 52.574 54.868 -2.294 RESID 36 (A): CB 14.731 14.731 18.259 -3.528 RESID 36 (A): H 8.229 8.229 8.119 0.110 RESID 37 (K): N 116.463 116.463 115.135 1.328 RESID 37 (K): HA 4.047 4.047 4.429 -0.382 RESID 37 (K): C 175.232 175.232 176.592 -1.360 RESID 37 (K): CA 56.418 56.418 57.578 -1.160 RESID 37 (K): CB 29.957 29.957 32.734 -2.777 RESID 37 (K): H 7.568 7.568 7.911 -0.343 RESID 38 (E): N 115.319 115.319 117.678 -2.359 RESID 38 (E): HA 4.034 4.034 4.408 -0.374 RESID 38 (E): C 176.423 176.423 177.486 -1.063 RESID 38 (E): CA 55.769 55.769 56.826 -1.057 RESID 38 (E): CB 28.289 28.289 31.156 -2.867 RESID 38 (E): H 7.766 7.766 7.440 0.326 RESID 39 (L): N 114.689 114.689 119.950 -5.261 RESID 39 (L): HA 4.495 4.495 4.063 0.432 RESID 39 (L): C 177.452 177.452 177.805 -0.353 RESID 39 (L): CA 52.045 52.045 56.989 -4.944 RESID 39 (L): CB 41.820 41.820 42.301 -0.481 RESID 39 (L): H 8.214 8.214 8.069 0.145 RESID 40 (S): N 110.112 110.112 113.148 -3.036 RESID 40 (S): HA 4.617 4.617 4.412 0.205 RESID 40 (S): C 177.179 177.179 175.653 1.526 RESID 40 (S): CA 54.102 54.102 59.370 -5.268 RESID 40 (S): CB 62.559 62.559 62.682 -0.123 RESID 40 (S): H 7.848 7.848 7.603 0.245 RESID 41 (I): N 119.941 119.941 120.299 -0.358 RESID 41 (I): HA 4.370 4.370 4.091 0.279 RESID 41 (I): C 178.010 178.010 175.882 2.128 RESID 41 (I): CA 58.878 58.878 61.724 -2.846 RESID 41 (I): CB 34.345 34.345 38.313 -3.968 RESID 41 (I): H 9.126 9.126 8.139 0.987 RESID 42 (D): N 120.547 120.547 121.491 -0.944 RESID 42 (D): HA 4.833 4.833 4.459 0.374 RESID 42 (D): C 179.215 179.215 177.186 2.029 RESID 42 (D): CA 49.318 49.318 54.185 -4.867 RESID 42 (D): CB 37.216 37.216 41.116 -3.900 RESID 42 (D): H 7.476 7.476 7.787 -0.311 RESID 43 (S): N 122.805 122.805 122.493 0.312 RESID 43 (S): HA 4.115 4.115 4.195 -0.080 RESID 43 (S): C 178.349 178.349 176.070 2.279 RESID 43 (S): CA 58.425 58.425 60.553 -2.128 RESID 43 (S): CB 59.904 59.904 63.189 -3.285 RESID 43 (S): H 8.215 8.215 8.654 -0.439 RESID 44 (G): N 107.974 107.974 107.390 0.584 RESID 44 (G): C 179.677 179.677 173.444 6.233 RESID 44 (G): CA 43.811 43.811 45.173 -1.362 RESID 44 (G): H 8.384 8.384 8.304 0.080 RESID 45 (S): N 110.539 110.539 116.261 -5.722 RESID 45 (S): HA 4.493 4.493 4.557 -0.064 RESID 45 (S): C 176.530 176.530 174.512 2.018 RESID 45 (S): CA 56.718 56.718 59.371 -2.653 RESID 45 (S): CB 62.291 62.291 63.403 -1.112 RESID 45 (S): H 7.177 7.177 7.576 -0.399 RESID 46 (A): N 132.579 132.579 125.960 6.619 RESID 46 (A): HA 3.738 3.738 4.536 -0.798 RESID 46 (A): C 175.404 175.404 178.940 -3.536 RESID 46 (A): CA 54.187 54.187 54.598 -0.411 RESID 46 (A): CB 15.937 15.937 18.672 -2.735 RESID 46 (A): H 8.726 8.726 8.021 0.705 RESID 47 (K): N 111.990 111.990 116.889 -4.899 RESID 47 (K): HA 4.107 4.107 4.237 -0.130 RESID 47 (K): C 177.450 177.450 176.814 0.636 RESID 47 (K): CA 55.109 55.109 57.609 -2.500 RESID 47 (K): CB 28.849 28.849 32.778 -3.929 RESID 47 (K): H 7.668 7.668 8.236 -0.568 RESID 48 (K): N 118.900 118.900 116.608 2.292 RESID 48 (K): HA 4.603 4.603 4.537 0.066 RESID 48 (K): C 177.786 177.786 175.699 2.087 RESID 48 (K): CA 51.514 51.514 54.786 -3.272 RESID 48 (K): CB 28.458 28.458 31.799 -3.341 RESID 48 (K): H 7.382 7.382 7.524 -0.142 RESID 49 (N): N 115.995 115.995 117.744 -1.749 RESID 49 (N): HA 4.258 4.258 4.305 -0.047 RESID 49 (N): C 180.354 180.354 175.869 4.485 RESID 49 (N): CA 52.414 52.414 54.532 -2.118 RESID 49 (N): CB 33.322 33.322 37.460 -4.138 RESID 49 (N): H 8.021 8.021 8.299 -0.278 RESID 50 (G): N 104.621 104.621 103.275 1.346 RESID 50 (G): C 180.665 180.665 173.097 7.568 RESID 50 (G): CA 42.533 42.533 45.789 -3.256 RESID 50 (G): H 8.512 8.512 8.846 -0.334 RESID 51 (N): N 118.054 118.054 118.878 -0.824 RESID 51 (N): HA 4.799 4.799 4.692 0.107 RESID 51 (N): C 179.848 179.848 175.847 4.001 RESID 51 (N): CA 52.093 52.093 51.535 0.558 RESID 51 (N): CB 35.797 35.797 38.601 -2.804 RESID 51 (N): H 7.146 7.146 8.183 -1.037 RESID 52 (L): N 126.673 126.673 119.722 6.951 RESID 52 (L): HA 4.320 4.320 4.339 -0.019 RESID 52 (L): C 176.682 176.682 177.498 -0.816 RESID 52 (L): CA 51.441 51.441 55.085 -3.644 RESID 52 (L): CB 40.462 40.462 41.633 -1.171 RESID 52 (L): H 8.607 8.607 7.963 0.644 RESID 53 (G): N 108.525 108.525 107.125 1.400 RESID 53 (G): C 182.708 182.708 174.026 8.682 RESID 53 (G): CA 41.602 41.602 45.337 -3.735 RESID 53 (G): H 8.121 8.121 7.488 0.633 RESID 54 (Y): N 114.992 114.992 122.436 -7.444 RESID 54 (Y): HA 5.182 5.182 5.091 0.091 RESID 54 (Y): C 176.195 176.195 176.913 -0.718 RESID 54 (Y): CA 55.026 55.026 57.475 -2.449 RESID 54 (Y): CB 37.395 37.395 39.262 -1.867 RESID 54 (Y): H 8.187 8.187 8.358 -0.171 RESID 55 (F): N 118.041 118.041 122.471 -4.430 RESID 55 (F): HA 5.103 5.103 5.058 0.045 RESID 55 (F): C 181.875 181.875 173.199 8.676 RESID 55 (F): CA 52.925 52.925 56.169 -3.244 RESID 55 (F): CB 38.167 38.167 42.252 -4.085 RESID 55 (F): H 9.093 9.093 8.797 0.296 RESID 56 (T): N 109.577 109.577 108.521 1.056 RESID 56 (T): HA 5.267 5.267 4.004 1.263 RESID 56 (T): C 178.403 178.403 173.353 5.050 RESID 56 (T): CA 56.522 56.522 59.874 -3.352 RESID 56 (T): CB 69.673 69.673 71.629 -1.956 RESID 56 (T): H 7.949 7.949 7.922 0.027 RESID 57 (K): N 121.639 121.639 121.974 -0.335 RESID 57 (K): HA 3.995 3.995 4.354 -0.359 RESID 57 (K): C 176.706 176.706 176.901 -0.195 RESID 57 (K): CA 55.695 55.695 57.214 -1.518 RESID 57 (K): CB 29.384 29.384 31.885 -2.501 RESID 57 (K): H 8.703 8.703 8.644 0.059 RESID 58 (G): N 114.416 114.416 112.892 1.524 RESID 58 (G): C 180.079 180.079 174.787 5.292 RESID 58 (G): CA 42.359 42.359 45.200 -2.841 RESID 58 (G): H 10.495 10.495 9.139 1.356 RESID 59 (M): N 118.231 118.231 117.768 0.463 RESID 59 (M): HA 4.366 4.366 4.730 -0.364 RESID 59 (M): C 178.798 178.798 175.794 3.004 RESID 59 (M): CA 55.129 55.129 55.399 -0.270 RESID 59 (M): CB 32.196 32.196 33.434 -1.238 RESID 59 (M): H 7.681 7.681 8.106 -0.425 RESID 60 (M): N 118.667 118.667 117.952 0.715 RESID 60 (M): HA 4.629 4.629 4.819 -0.190 RESID 60 (M): C 178.834 178.834 174.976 3.858 RESID 60 (M): CA 49.108 49.108 54.059 -4.951 RESID 60 (M): CB 30.952 30.952 35.038 -4.086 RESID 60 (M): H 8.905 8.905 7.770 1.135 RESID 61 (V): N 114.198 114.198 115.989 -1.791 RESID 61 (V): HA 4.156 4.156 4.458 -0.302 RESID 61 (V): C 176.731 176.731 176.518 0.213 RESID 61 (V): CA 59.365 59.365 60.266 -0.901 RESID 61 (V): CB 29.681 29.681 33.624 -3.943 RESID 61 (V): H 8.062 8.062 8.064 -0.002 RESID 62 (K): N 124.862 124.862 122.590 2.272 RESID 62 (K): HA 4.149 4.149 4.185 -0.036 RESID 62 (K): CA 58.246 58.246 60.199 -1.953 RESID 62 (K): CB 27.150 27.150 30.749 -3.599 RESID 62 (K): H 8.736 8.736 8.935 -0.199 RESID 63 (P): HA 4.398 4.398 4.353 0.045 RESID 63 (P): C 174.841 174.841 175.459 -0.618 RESID 63 (P): CA 62.928 62.928 63.507 -0.578 RESID 63 (P): CB 28.227 28.227 29.811 -1.584 RESID 64 (F): N 115.340 115.340 118.038 -2.698 RESID 64 (F): HA 3.634 3.634 4.512 -0.878 RESID 64 (F): C 178.782 178.782 175.017 3.765 RESID 64 (F): CA 57.693 57.693 58.867 -1.174 RESID 64 (F): CB 37.274 37.274 40.325 -3.051 RESID 64 (F): H 6.870 6.870 8.001 -1.131 RESID 65 (E): N 120.356 120.356 121.585 -1.229 RESID 65 (E): HA 3.952 3.952 4.036 -0.084 RESID 65 (E): C 177.209 177.209 178.009 -0.800 RESID 65 (E): CA 57.784 57.784 60.323 -2.539 RESID 65 (E): CB 28.089 28.089 29.946 -1.857 RESID 65 (E): H 8.429 8.429 8.614 -0.185 RESID 66 (D): N 117.560 117.560 119.950 -2.390 RESID 66 (D): HA 4.303 4.303 4.225 0.078 RESID 66 (D): C 176.337 176.337 175.786 0.551 RESID 66 (D): CA 54.027 54.027 56.551 -2.524 RESID 66 (D): CB 37.522 37.522 40.891 -3.369 RESID 66 (D): H 8.925 8.925 7.747 1.178 RESID 67 (A): N 117.959 117.959 117.772 0.187 RESID 67 (A): HA 4.125 4.125 4.153 -0.028 RESID 67 (A): C 174.155 174.155 176.115 -1.960 RESID 67 (A): CA 51.107 51.107 51.054 0.053 RESID 67 (A): CB 17.222 17.222 18.410 -1.188 RESID 67 (A): H 6.805 6.805 7.018 -0.213 RESID 68 (A): N 120.884 120.884 121.162 -0.278 RESID 68 (A): HA 3.673 3.673 4.126 -0.453 RESID 68 (A): C 175.535 175.535 177.673 -2.138 RESID 68 (A): CA 52.324 52.324 52.552 -0.228 RESID 68 (A): CB 15.955 15.955 20.359 -4.404 RESID 68 (A): H 8.836 8.836 7.042 1.794 RESID 69 (F): N 110.173 110.173 113.904 -3.731 RESID 69 (F): HA 4.002 4.002 4.895 -0.893 RESID 69 (F): C 178.751 178.751 175.789 2.962 RESID 69 (F): CA 58.480 58.480 56.256 2.224 RESID 69 (F): CB 34.828 34.828 39.212 -4.384 RESID 69 (F): H 8.087 8.087 6.701 1.386 RESID 70 (K): N 116.963 116.963 120.203 -3.240 RESID 70 (K): HA 4.378 4.378 4.422 -0.044 RESID 70 (K): C 177.534 177.534 175.776 1.758 RESID 70 (K): CA 53.602 53.602 56.771 -3.169 RESID 70 (K): CB 31.105 31.105 31.405 -0.300 RESID 70 (K): H 6.997 6.997 8.277 -1.280 RESID 71 (L): N 118.952 118.952 118.834 0.118 RESID 71 (L): HA 4.194 4.194 4.494 -0.300 RESID 71 (L): C 176.388 176.388 175.979 0.409 RESID 71 (L): CA 51.970 51.970 53.240 -1.270 RESID 71 (L): CB 39.942 39.942 43.181 -3.239 RESID 71 (L): H 6.933 6.933 7.205 -0.272 RESID 72 (Q): N 121.738 121.738 117.937 3.801 RESID 72 (Q): HA 4.320 4.320 4.525 -0.205 RESID 72 (Q): C 177.973 177.973 175.280 2.693 RESID 72 (Q): CA 51.222 51.222 54.600 -3.378 RESID 72 (Q): CB 26.606 26.606 31.849 -5.243 RESID 72 (Q): H 9.040 9.040 8.355 0.685 RESID 73 (V): N 122.076 122.076 121.831 0.245 RESID 73 (V): HA 2.831 2.831 3.634 -0.803 RESID 73 (V): C 177.702 177.702 176.828 0.874 RESID 73 (V): CA 64.398 64.398 64.848 -0.450 RESID 73 (V): CB 27.458 27.458 30.327 -2.869 RESID 73 (V): H 8.759 8.759 8.546 0.213 RESID 74 (G): N 117.298 117.298 115.163 2.135 RESID 74 (G): C 181.597 181.597 173.547 8.050 RESID 74 (G): CA 41.859 41.859 44.547 -2.688 RESID 74 (G): H 8.626 8.626 8.296 0.330 RESID 75 (E): N 122.135 122.135 120.521 1.614 RESID 75 (E): HA 4.136 4.136 4.630 -0.494 RESID 75 (E): C 180.891 180.891 175.622 5.269 RESID 75 (E): CA 53.363 53.363 54.338 -0.975 RESID 75 (E): CB 29.409 29.409 32.028 -2.619 RESID 75 (E): H 7.877 7.877 8.151 -0.274 RESID 76 (V): N 121.950 121.950 125.649 -3.699 RESID 76 (V): HA 4.940 4.940 4.362 0.578 RESID 76 (V): C 177.920 177.920 175.967 1.953 RESID 76 (V): CA 56.931 56.931 62.081 -5.151 RESID 76 (V): CB 31.041 31.041 32.926 -1.885 RESID 76 (V): H 7.877 7.877 8.430 -0.553 RESID 77 (S): N 125.434 125.434 121.907 3.527 RESID 77 (S): HA 4.275 4.275 4.544 -0.269 RESID 77 (S): C 181.544 181.544 173.799 7.745 RESID 77 (S): CA 56.028 56.028 57.727 -1.699 RESID 77 (S): CB 62.729 62.729 64.896 -2.167 RESID 77 (S): H 9.611 9.611 9.032 0.579 RESID 78 (E): N 114.680 114.680 118.390 -3.710 RESID 78 (E): HA 4.611 4.611 4.680 -0.069 RESID 78 (E): CA 52.746 52.746 53.232 -0.486 RESID 78 (E): CB 25.504 25.504 29.442 -3.938 RESID 78 (E): H 7.589 7.589 8.576 -0.987 RESID 79 (P): HA 4.730 4.730 4.508 0.222 RESID 79 (P): C 177.642 177.642 175.712 1.930 RESID 79 (P): CA 60.478 60.478 62.783 -2.305 RESID 79 (P): CB 28.300 28.300 30.695 -2.395 RESID 80 (I): N 127.418 127.418 125.084 2.334 RESID 80 (I): HA 4.500 4.500 4.108 0.392 RESID 80 (I): C 179.315 179.315 175.887 3.428 RESID 80 (I): CA 54.708 54.708 59.409 -4.701 RESID 80 (I): CB 37.118 37.118 37.035 0.083 RESID 80 (I): H 9.614 9.614 8.137 1.477 RESID 81 (K): N 129.156 129.156 130.302 -1.146 RESID 81 (K): HA 4.276 4.276 4.237 0.039 RESID 81 (K): C 179.186 179.186 175.652 3.534 RESID 81 (K): CA 52.880 52.880 56.895 -4.015 RESID 81 (K): CB 30.805 30.805 32.669 -1.864 RESID 81 (K): H 8.637 8.637 8.796 -0.159 RESID 82 (S): N 125.346 125.346 122.955 2.391 RESID 82 (S): HA 4.836 4.836 4.768 0.068 RESID 82 (S): C 179.369 179.369 173.733 5.636 RESID 82 (S): CA 53.893 53.893 56.364 -2.471 RESID 82 (S): CB 64.579 64.579 65.485 -0.906 RESID 82 (S): H 9.532 9.532 8.196 1.336 RESID 83 (E): N 118.760 118.760 120.457 -1.697 RESID 83 (E): HA 4.048 4.048 3.975 0.073 RESID 83 (E): C 177.803 177.803 176.498 1.305 RESID 83 (E): CA 55.358 55.358 58.865 -3.507 RESID 83 (E): CB 26.345 26.345 29.050 -2.705 RESID 83 (E): H 9.535 9.535 8.631 0.904 RESID 84 (F): N 118.360 118.360 117.901 0.459 RESID 84 (F): HA 4.528 4.528 4.544 -0.016 RESID 84 (F): C 179.367 179.367 175.819 3.548 RESID 84 (F): CA 55.118 55.118 57.713 -2.595 RESID 84 (F): CB 37.036 37.036 39.745 -2.709 RESID 84 (F): H 8.803 8.803 7.997 0.806 RESID 85 (G): N 107.365 107.365 105.540 1.825 RESID 85 (G): C 184.805 184.805 173.122 11.683 RESID 85 (G): CA 41.678 41.678 44.297 -2.619 RESID 85 (G): H 7.323 7.323 7.468 -0.145 RESID 86 (Y): N 119.303 119.303 122.939 -3.636 RESID 86 (Y): HA 4.995 4.995 4.710 0.285 RESID 86 (Y): C 180.178 180.178 175.763 4.415 RESID 86 (Y): CA 54.376 54.376 58.336 -3.960 RESID 86 (Y): CB 38.443 38.443 38.327 0.116 RESID 86 (Y): H 8.990 8.990 7.990 1.000 RESID 87 (H): N 120.588 120.588 123.984 -3.396 RESID 87 (H): HA 5.531 5.531 5.142 0.389 RESID 87 (H): CA 51.473 51.473 55.893 -4.420 RESID 87 (H): CB 28.179 28.179 31.401 -3.222 RESID 87 (H): H 9.791 9.791 8.680 1.111 RESID 88 (I): N 122.986 122.986 127.757 -4.771 RESID 88 (I): HA 4.045 4.045 4.453 -0.408 RESID 88 (I): C 179.375 179.375 175.573 3.802 RESID 88 (I): CA 59.223 59.223 58.800 0.423 RESID 88 (I): CB 37.353 37.353 36.322 1.031 RESID 88 (I): H 9.161 9.161 8.262 0.899 RESID 89 (I): N 128.220 128.220 128.438 -0.218 RESID 89 (I): HA 4.781 4.781 4.464 0.317 RESID 89 (I): C 181.174 181.174 175.152 6.022 RESID 89 (I): CA 57.728 57.728 61.236 -3.508 RESID 89 (I): CB 38.596 38.596 38.942 -0.346 RESID 89 (I): H 8.568 8.568 7.920 0.648 RESID 90 (K): N 125.284 125.284 126.715 -1.431 RESID 90 (K): HA 5.164 5.164 5.012 0.152 RESID 90 (K): C 179.565 179.565 175.323 4.242 RESID 90 (K): CA 51.371 51.371 54.103 -2.732 RESID 90 (K): CB 32.655 32.655 35.718 -3.063 RESID 90 (K): H 8.580 8.580 8.496 0.084 RESID 91 (R): N 126.331 126.331 126.452 -0.121 RESID 91 (R): HA 5.017 5.017 4.489 0.528 RESID 91 (R): C 179.376 179.376 175.185 4.191 RESID 91 (R): CA 52.913 52.913 57.195 -4.282 RESID 91 (R): CB 27.562 27.562 31.212 -3.650 RESID 91 (R): H 7.641 7.641 8.027 -0.386 RESID 92 (F): N 127.260 127.260 123.632 3.628 RESID 92 (F): HA 4.506 4.506 4.576 -0.070 RESID 92 (F): C 179.492 179.492 175.994 3.498 RESID 92 (F): CA 56.238 56.238 58.463 -2.225 RESID 92 (F): CB 39.606 39.606 41.306 -1.700 RESID 92 (F): H 9.044 9.044 7.994 1.050 N HA C CA CB H RESID 3 (S): -4.631 -0.090 ----- -2.777 -1.151 -0.099 RESID 4 (N): 0.778 0.078 6.159 -4.238 -3.914 0.535 RESID 5 (K): 4.063 -0.035 4.772 -2.552 -3.850 0.242 RESID 6 (I): 2.293 0.908 8.763 -2.645 -2.317 0.151 RESID 7 (K): -2.010 0.277 0.765 -6.545 -1.839 -0.091 RESID 8 (C): -4.048 0.468 8.979 -4.360 -1.100 -1.565 RESID 9 (S): 1.414 0.312 8.533 -3.322 -1.435 0.719 RESID 10 (H): 5.593 1.195 ----- -4.731 2.265 0.552 RESID 11 (I): 0.495 -0.844 8.016 -1.780 -2.453 0.038 RESID 12 (L): -0.303 -0.355 3.388 -3.758 -0.303 -0.366 RESID 13 (V): -1.175 0.345 3.221 -3.797 -2.132 1.349 RESID 14 (S): 0.402 0.137 5.665 -0.534 -1.850 0.082 RESID 15 (K): -0.571 0.063 1.937 -3.353 -2.047 0.098 RESID 16 (Q): 4.303 -1.083 -1.008 -2.515 -3.522 -0.375 RESID 17 (S): 0.633 -0.338 1.664 -2.710 -4.491 0.271 RESID 18 (E): 3.322 -0.343 -1.112 -2.543 -3.616 -1.136 RESID 19 (A): 1.517 -0.316 -4.082 -2.991 -4.480 -0.208 RESID 20 (L): -2.053 -0.196 -3.248 -1.602 -2.997 -0.034 RESID 21 (A): 0.018 -0.000 -5.517 -2.342 -2.890 -0.525 RESID 22 (I): 1.157 -0.427 -0.305 -1.052 -2.861 0.154 RESID 23 (M): 3.536 -0.240 -1.879 -3.157 -5.811 0.392 RESID 24 (E): -1.994 -0.321 -3.183 -1.675 -3.881 -0.381 RESID 25 (K): 1.809 -0.110 -4.511 -2.013 -2.611 -0.638 RESID 26 (L): 2.496 0.031 -6.241 -2.269 -2.877 0.852 RESID 27 (K): 2.448 0.018 -0.926 -2.309 -2.830 0.190 RESID 28 (S): 0.804 0.028 5.791 -3.195 -3.398 -0.212 RESID 29 (G): -0.363 ----- 5.924 -2.951 ----- -0.076 RESID 30 (E): 1.582 -0.299 3.189 -0.886 -3.966 -0.189 RESID 31 (K): 2.209 -0.480 0.524 -1.342 -3.845 0.549 RESID 32 (F): 0.612 -0.606 0.217 -2.084 -2.110 -0.142 RESID 33 (G): -2.399 ----- 3.295 -3.019 ----- 0.451 RESID 34 (K): 1.022 -0.174 -1.153 -2.232 -1.579 -1.797 RESID 35 (L): 1.900 -0.563 -2.023 -1.180 -3.805 -0.126 RESID 36 (A): -2.451 -0.292 -2.694 -2.294 -3.528 0.110 RESID 37 (K): 1.328 -0.382 -1.360 -1.160 -2.777 -0.343 RESID 38 (E): -2.359 -0.374 -1.063 -1.057 -2.867 0.326 RESID 39 (L): -5.261 0.432 -0.353 -4.944 -0.481 0.145 RESID 40 (S): -3.036 0.205 1.526 -5.268 -0.123 0.245 RESID 41 (I): -0.358 0.279 2.128 -2.846 -3.968 0.987 RESID 42 (D): -0.944 0.374 2.029 -4.867 -3.900 -0.311 RESID 43 (S): 0.312 -0.080 2.279 -2.128 -3.285 -0.439 RESID 44 (G): 0.584 ----- 6.233 -1.362 ----- 0.080 RESID 45 (S): -5.722 -0.064 2.018 -2.653 -1.112 -0.399 RESID 46 (A): 6.619 -0.798 -3.536 -0.411 -2.735 0.705 RESID 47 (K): -4.899 -0.130 0.636 -2.500 -3.929 -0.568 RESID 48 (K): 2.292 0.066 2.087 -3.272 -3.341 -0.142 RESID 49 (N): -1.749 -0.047 4.485 -2.118 -4.138 -0.278 RESID 50 (G): 1.346 ----- 7.568 -3.256 ----- -0.334 RESID 51 (N): -0.824 0.107 4.001 0.558 -2.804 -1.037 RESID 52 (L): 6.951 -0.019 -0.816 -3.644 -1.171 0.644 RESID 53 (G): 1.400 ----- 8.682 -3.735 ----- 0.633 RESID 54 (Y): -7.444 0.091 -0.718 -2.449 -1.867 -0.171 RESID 55 (F): -4.430 0.045 8.676 -3.244 -4.085 0.296 RESID 56 (T): 1.056 1.263 5.050 -3.352 -1.956 0.027 RESID 57 (K): -0.335 -0.359 -0.195 -1.518 -2.501 0.059 RESID 58 (G): 1.524 ----- 5.292 -2.841 ----- 1.356 RESID 59 (M): 0.463 -0.364 3.004 -0.270 -1.238 -0.425 RESID 60 (M): 0.715 -0.190 3.858 -4.951 -4.086 1.135 RESID 61 (V): -1.791 -0.302 0.213 -0.901 -3.943 -0.002 RESID 62 (K): 2.272 -0.036 ----- -1.953 -3.599 -0.199 RESID 63 (P): ----- 0.045 -0.618 -0.578 -1.584 ----- RESID 64 (F): -2.698 -0.878 3.765 -1.174 -3.051 -1.131 RESID 65 (E): -1.229 -0.084 -0.800 -2.539 -1.857 -0.185 RESID 66 (D): -2.390 0.078 0.551 -2.524 -3.369 1.178 RESID 67 (A): 0.187 -0.028 -1.960 0.053 -1.188 -0.213 RESID 68 (A): -0.278 -0.453 -2.138 -0.228 -4.404 1.794 RESID 69 (F): -3.731 -0.893 2.962 2.224 -4.384 1.386 RESID 70 (K): -3.240 -0.044 1.758 -3.169 -0.300 -1.280 RESID 71 (L): 0.118 -0.300 0.409 -1.270 -3.239 -0.272 RESID 72 (Q): 3.801 -0.205 2.693 -3.378 -5.243 0.685 RESID 73 (V): 0.245 -0.803 0.874 -0.450 -2.869 0.213 RESID 74 (G): 2.135 ----- 8.050 -2.688 ----- 0.330 RESID 75 (E): 1.614 -0.494 5.269 -0.975 -2.619 -0.274 RESID 76 (V): -3.699 0.578 1.953 -5.151 -1.885 -0.553 RESID 77 (S): 3.527 -0.269 7.745 -1.699 -2.167 0.579 RESID 78 (E): -3.710 -0.069 ----- -0.486 -3.938 -0.987 RESID 79 (P): ----- 0.222 1.930 -2.305 -2.395 ----- RESID 80 (I): 2.334 0.392 3.428 -4.701 0.083 1.477 RESID 81 (K): -1.146 0.039 3.534 -4.015 -1.864 -0.159 RESID 82 (S): 2.391 0.068 5.636 -2.471 -0.906 1.336 RESID 83 (E): -1.697 0.073 1.305 -3.507 -2.705 0.904 RESID 84 (F): 0.459 -0.016 3.548 -2.595 -2.709 0.806 RESID 85 (G): 1.825 ----- 11.683 -2.619 ----- -0.145 RESID 86 (Y): -3.636 0.285 4.415 -3.960 0.116 1.000 RESID 87 (H): -3.396 0.389 ----- -4.420 -3.222 1.111 RESID 88 (I): -4.771 -0.408 3.802 0.423 1.031 0.899 RESID 89 (I): -0.218 0.317 6.022 -3.508 -0.346 0.648 RESID 90 (K): -1.431 0.152 4.242 -2.732 -3.063 0.084 RESID 91 (R): -0.121 0.528 4.191 -4.282 -3.650 -0.386 RESID 92 (F): 3.628 -0.070 3.498 -2.225 -1.700 1.050 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 88 Average Difference: 0.057 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 99 Average Difference: 0.016 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 4.317 ppm Count: 85 Average Difference: -2.263 +/- 3.697 ppm DATA CS_STAT_INFO CA RMS: 2.886 ppm Count: 91 Average Difference: 2.488 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 2.939 ppm Count: 83 Average Difference: 2.573 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 88 Average Difference: -0.121 +/- 0.693 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.523 -0.054 RESID 2 (P): CA 60.249 60.249 63.033 -2.784 RESID 2 (P): CB 29.536 29.536 31.149 -1.613 RESID 3 (S): N 116.356 116.356 120.288 -3.932 RESID 3 (S): HA 4.457 4.457 4.575 -0.118 RESID 3 (S): CA 55.255 55.255 57.655 -2.400 RESID 3 (S): CB 61.066 61.066 64.742 -3.676 RESID 3 (S): H 8.502 8.502 8.242 0.260 RESID 4 (N): N 120.863 120.863 122.011 -1.148 RESID 4 (N): HA 4.696 4.696 4.977 -0.281 RESID 4 (N): C 180.499 180.499 173.376 7.123 RESID 4 (N): CA 50.736 50.736 53.158 -2.422 RESID 4 (N): CB 35.801 35.801 41.382 -5.581 RESID 4 (N): H 8.463 8.463 8.580 -0.117 RESID 5 (K): N 119.444 119.444 117.924 1.520 RESID 5 (K): HA 5.096 5.096 5.175 -0.079 RESID 5 (K): C 179.306 179.306 174.832 4.474 RESID 5 (K): CA 51.949 51.949 54.642 -2.693 RESID 5 (K): CB 32.641 32.641 35.527 -2.886 RESID 5 (K): H 7.965 7.965 8.203 -0.238 RESID 6 (I): N 115.941 115.941 114.006 1.935 RESID 6 (I): HA 4.561 4.561 3.794 0.767 RESID 6 (I): C 183.130 183.130 174.443 8.687 RESID 6 (I): CA 56.718 56.718 59.624 -2.906 RESID 6 (I): CB 39.704 39.704 42.193 -2.489 RESID 6 (I): H 8.133 8.133 7.992 0.141 RESID 7 (K): N 122.265 122.265 123.234 -0.969 RESID 7 (K): HA 4.755 4.755 4.679 0.076 RESID 7 (K): C 177.364 177.364 176.853 0.511 RESID 7 (K): CA 51.228 51.228 57.319 -6.091 RESID 7 (K): CB 31.186 31.186 33.280 -2.094 RESID 7 (K): H 8.155 8.155 8.273 -0.118 RESID 8 (C): N 118.452 118.452 119.603 -1.151 RESID 8 (C): HA 5.755 5.755 5.182 0.573 RESID 8 (C): C 181.803 181.803 172.585 9.218 RESID 8 (C): CA 53.600 53.600 57.713 -4.113 RESID 8 (C): CB 30.585 30.585 30.551 0.034 RESID 8 (C): H 7.243 7.243 8.486 -1.243 RESID 9 (S): N 115.559 115.559 115.161 0.398 RESID 9 (S): HA 5.777 5.777 5.312 0.465 RESID 9 (S): C 181.609 181.609 173.365 8.244 RESID 9 (S): CA 53.256 53.256 57.294 -4.038 RESID 9 (S): CB 64.431 64.431 65.683 -1.252 RESID 9 (S): H 9.148 9.148 8.379 0.769 RESID 10 (H): N 119.227 119.227 113.504 5.723 RESID 10 (H): HA 6.491 6.491 5.380 1.111 RESID 10 (H): CA 51.244 51.244 55.984 -4.740 RESID 10 (H): CB 34.648 34.648 32.269 2.379 RESID 10 (H): H 9.626 9.626 8.872 0.754 RESID 11 (I): N 121.859 121.859 121.778 0.081 RESID 11 (I): HA 3.408 3.408 4.283 -0.875 RESID 11 (I): C 182.235 182.235 174.147 8.088 RESID 11 (I): CA 58.608 58.608 60.238 -1.630 RESID 11 (I): CB 38.557 38.557 41.249 -2.692 RESID 11 (I): H 8.978 8.978 8.916 0.062 RESID 12 (L): N 128.789 128.789 128.443 0.346 RESID 12 (L): HA 5.048 5.048 5.386 -0.338 RESID 12 (L): C 180.111 180.111 176.705 3.406 RESID 12 (L): CA 49.529 49.529 53.067 -3.538 RESID 12 (L): CB 42.274 42.274 43.227 -0.953 RESID 12 (L): H 7.659 7.659 8.045 -0.386 RESID 13 (V): N 117.652 117.652 118.007 -0.355 RESID 13 (V): HA 4.923 4.923 4.802 0.121 RESID 13 (V): C 178.956 178.956 175.416 3.540 RESID 13 (V): CA 56.356 56.356 59.909 -3.553 RESID 13 (V): CB 32.245 32.245 34.520 -2.276 RESID 13 (V): H 8.916 8.916 7.782 1.134 RESID 14 (S): N 115.236 115.236 113.843 1.393 RESID 14 (S): HA 4.591 4.591 4.640 -0.049 RESID 14 (S): C 179.440 179.440 173.753 5.687 RESID 14 (S): CA 58.302 58.302 58.584 -0.282 RESID 14 (S): CB 61.585 61.585 63.752 -2.167 RESID 14 (S): H 8.799 8.799 8.439 0.360 RESID 15 (K): N 117.100 117.100 119.724 -2.624 RESID 15 (K): HA 4.813 4.813 4.771 0.042 RESID 15 (K): C 178.183 178.183 176.299 1.884 RESID 15 (K): CA 51.798 51.798 55.370 -3.572 RESID 15 (K): CB 32.956 32.956 34.835 -1.879 RESID 15 (K): H 7.749 7.749 7.678 0.071 RESID 16 (Q): N 126.339 126.339 121.602 4.737 RESID 16 (Q): HA 2.545 2.545 3.546 -1.001 RESID 16 (Q): C 176.604 176.604 177.924 -1.320 RESID 16 (Q): CA 56.439 56.439 59.048 -2.610 RESID 16 (Q): CB 24.764 24.764 28.397 -3.633 RESID 16 (Q): H 8.810 8.810 9.092 -0.282 RESID 17 (S): N 112.691 112.691 113.522 -0.831 RESID 17 (S): HA 3.841 3.841 4.227 -0.386 RESID 17 (S): C 176.880 176.880 174.897 1.983 RESID 17 (S): CA 58.169 58.169 60.681 -2.512 RESID 17 (S): CB 58.144 58.144 62.672 -4.529 RESID 17 (S): H 8.637 8.637 8.320 0.317 RESID 18 (E): N 122.640 122.640 120.272 2.368 RESID 18 (E): HA 4.044 4.044 4.293 -0.249 RESID 18 (E): C 176.035 176.035 177.870 -1.835 RESID 18 (E): CA 55.051 55.051 57.792 -2.741 RESID 18 (E): CB 26.903 26.903 30.275 -3.372 RESID 18 (E): H 6.560 6.560 7.526 -0.966 RESID 19 (A): N 122.963 122.963 122.543 0.420 RESID 19 (A): HA 3.805 3.805 4.151 -0.346 RESID 19 (A): C 175.728 175.728 179.839 -4.111 RESID 19 (A): CA 51.950 51.950 54.972 -3.022 RESID 19 (A): CB 14.490 14.490 18.754 -4.264 RESID 19 (A): H 7.435 7.435 7.643 -0.208 RESID 20 (L): N 117.683 117.683 117.438 0.245 RESID 20 (L): HA 3.901 3.901 4.127 -0.226 RESID 20 (L): C 174.983 174.983 177.328 -2.345 RESID 20 (L): CA 55.009 55.009 55.359 -0.350 RESID 20 (L): CB 38.841 38.841 42.200 -3.359 RESID 20 (L): H 8.204 8.204 8.337 -0.133 RESID 21 (A): N 122.191 122.191 120.852 1.339 RESID 21 (A): HA 4.144 4.144 4.172 -0.028 RESID 21 (A): C 173.510 173.510 178.972 -5.462 RESID 21 (A): CA 52.086 52.086 54.407 -2.321 RESID 21 (A): CB 14.862 14.862 18.437 -3.575 RESID 21 (A): H 7.432 7.432 7.190 0.242 RESID 22 (I): N 120.079 120.079 118.707 1.372 RESID 22 (I): HA 3.403 3.403 3.732 -0.329 RESID 22 (I): C 177.128 177.128 177.224 -0.096 RESID 22 (I): CA 62.278 62.278 64.550 -2.272 RESID 22 (I): CB 34.307 34.307 38.129 -3.822 RESID 22 (I): H 7.649 7.649 7.362 0.287 RESID 23 (M): N 118.682 118.682 115.321 3.361 RESID 23 (M): HA 4.260 4.260 4.493 -0.233 RESID 23 (M): C 175.086 175.086 176.649 -1.563 RESID 23 (M): CA 54.737 54.737 57.727 -2.990 RESID 23 (M): CB 27.240 27.240 32.887 -5.647 RESID 23 (M): H 8.008 8.008 7.377 0.631 RESID 24 (E): N 118.261 118.261 119.155 -0.894 RESID 24 (E): HA 4.005 4.005 4.305 -0.300 RESID 24 (E): C 175.157 175.157 179.034 -3.877 RESID 24 (E): CA 56.463 56.463 57.691 -1.228 RESID 24 (E): CB 26.251 26.251 29.457 -3.206 RESID 24 (E): H 7.527 7.527 7.733 -0.206 RESID 25 (K): N 121.138 121.138 119.881 1.257 RESID 25 (K): HA 4.009 4.009 4.218 -0.209 RESID 25 (K): C 174.603 174.603 178.152 -3.549 RESID 25 (K): CA 56.861 56.861 57.943 -1.082 RESID 25 (K): CB 29.809 29.809 32.710 -2.901 RESID 25 (K): H 7.645 7.645 8.398 -0.753 RESID 26 (L): N 121.410 121.410 117.863 3.547 RESID 26 (L): HA 4.181 4.181 4.526 -0.345 RESID 26 (L): C 172.921 172.921 177.169 -4.248 RESID 26 (L): CA 54.907 54.907 53.816 1.091 RESID 26 (L): CB 38.505 38.505 40.811 -2.306 RESID 26 (L): H 8.617 8.617 7.578 1.039 RESID 27 (K): N 121.975 121.975 120.631 1.344 RESID 27 (K): HA 4.023 4.023 3.974 0.049 RESID 27 (K): C 176.493 176.493 177.380 -0.887 RESID 27 (K): CA 56.612 56.612 58.889 -2.277 RESID 27 (K): CB 29.258 29.258 32.321 -3.063 RESID 27 (K): H 8.239 8.239 7.476 0.763 RESID 28 (S): N 113.123 113.123 112.482 0.641 RESID 28 (S): HA 4.472 4.472 4.479 -0.007 RESID 28 (S): C 180.378 180.378 174.310 6.068 RESID 28 (S): CA 56.232 56.232 58.767 -2.534 RESID 28 (S): CB 60.798 60.798 64.416 -3.619 RESID 28 (S): H 7.620 7.620 8.105 -0.485 RESID 29 (G): N 107.497 107.497 110.009 -2.512 RESID 29 (G): C 179.552 179.552 175.040 4.512 RESID 29 (G): CA 42.048 42.048 44.776 -2.728 RESID 29 (G): H 7.667 7.667 8.107 -0.440 RESID 30 (E): N 121.320 121.320 119.307 2.013 RESID 30 (E): HA 4.223 4.223 4.172 0.051 RESID 30 (E): C 178.900 178.900 177.008 1.892 RESID 30 (E): CA 54.202 54.202 57.954 -3.752 RESID 30 (E): CB 27.081 27.081 30.178 -3.097 RESID 30 (E): H 7.690 7.690 8.716 -1.026 RESID 31 (K): N 122.239 122.239 116.966 5.273 RESID 31 (K): HA 4.231 4.231 4.437 -0.206 RESID 31 (K): C 177.152 177.152 176.036 1.116 RESID 31 (K): CA 53.334 53.334 55.877 -2.543 RESID 31 (K): CB 30.136 30.136 33.262 -3.126 RESID 31 (K): H 8.793 8.793 7.658 1.135 RESID 32 (F): N 126.167 126.167 124.130 2.037 RESID 32 (F): HA 3.635 3.635 4.242 -0.607 RESID 32 (F): C 177.437 177.437 176.467 0.970 RESID 32 (F): CA 60.082 60.082 61.045 -0.963 RESID 32 (F): CB 37.526 37.526 39.672 -2.146 RESID 32 (F): H 9.002 9.002 8.802 0.200 RESID 33 (G): N 103.648 103.648 105.808 -2.160 RESID 33 (G): C 179.280 179.280 175.835 3.445 RESID 33 (G): CA 44.159 44.159 46.784 -2.625 RESID 33 (G): H 9.168 9.168 8.741 0.427 RESID 34 (K): N 120.972 120.972 121.632 -0.660 RESID 34 (K): HA 3.970 3.970 4.129 -0.159 RESID 34 (K): C 176.326 176.326 177.427 -1.101 RESID 34 (K): CA 56.242 56.242 57.900 -1.658 RESID 34 (K): CB 30.335 30.335 32.179 -1.844 RESID 34 (K): H 6.642 6.642 7.804 -1.162 RESID 35 (L): N 118.154 118.154 116.188 1.966 RESID 35 (L): HA 3.903 3.903 4.479 -0.576 RESID 35 (L): C 175.872 175.872 177.779 -1.907 RESID 35 (L): CA 54.492 54.492 55.505 -1.013 RESID 35 (L): CB 38.770 38.770 42.562 -3.792 RESID 35 (L): H 7.425 7.425 7.410 0.015 RESID 36 (A): N 120.438 120.438 122.904 -2.466 RESID 36 (A): HA 3.690 3.690 4.016 -0.326 RESID 36 (A): C 176.117 176.117 178.751 -2.634 RESID 36 (A): CA 52.574 52.574 54.914 -2.340 RESID 36 (A): CB 14.731 14.731 18.334 -3.603 RESID 36 (A): H 8.229 8.229 7.868 0.361 RESID 37 (K): N 116.463 116.463 115.400 1.063 RESID 37 (K): HA 4.047 4.047 4.468 -0.421 RESID 37 (K): C 175.232 175.232 176.565 -1.333 RESID 37 (K): CA 56.418 56.418 57.524 -1.106 RESID 37 (K): CB 29.957 29.957 32.525 -2.568 RESID 37 (K): H 7.568 7.568 7.862 -0.294 RESID 38 (E): N 115.319 115.319 117.669 -2.350 RESID 38 (E): HA 4.034 4.034 4.397 -0.363 RESID 38 (E): C 176.423 176.423 177.580 -1.157 RESID 38 (E): CA 55.769 55.769 56.709 -0.940 RESID 38 (E): CB 28.289 28.289 30.960 -2.671 RESID 38 (E): H 7.766 7.766 7.364 0.402 RESID 39 (L): N 114.689 114.689 119.834 -5.145 RESID 39 (L): HA 4.495 4.495 4.073 0.422 RESID 39 (L): C 177.452 177.452 177.765 -0.313 RESID 39 (L): CA 52.045 52.045 56.922 -4.877 RESID 39 (L): CB 41.820 41.820 42.337 -0.517 RESID 39 (L): H 8.214 8.214 7.978 0.236 RESID 40 (S): N 110.112 110.112 113.187 -3.075 RESID 40 (S): HA 4.617 4.617 4.430 0.187 RESID 40 (S): C 177.179 177.179 175.686 1.493 RESID 40 (S): CA 54.102 54.102 59.447 -5.345 RESID 40 (S): CB 62.559 62.559 63.082 -0.523 RESID 40 (S): H 7.848 7.848 7.620 0.228 RESID 41 (I): N 119.941 119.941 119.969 -0.028 RESID 41 (I): HA 4.370 4.370 4.184 0.185 RESID 41 (I): C 178.010 178.010 175.942 2.068 RESID 41 (I): CA 58.878 58.878 61.721 -2.843 RESID 41 (I): CB 34.345 34.345 38.435 -4.090 RESID 41 (I): H 9.126 9.126 8.107 1.019 RESID 42 (D): N 120.547 120.547 121.754 -1.207 RESID 42 (D): HA 4.833 4.833 4.505 0.328 RESID 42 (D): C 179.215 179.215 176.964 2.251 RESID 42 (D): CA 49.318 49.318 54.419 -5.101 RESID 42 (D): CB 37.216 37.216 41.248 -4.032 RESID 42 (D): H 7.476 7.476 7.960 -0.484 RESID 43 (S): N 122.805 122.805 122.129 0.676 RESID 43 (S): HA 4.115 4.115 4.106 0.009 RESID 43 (S): C 178.349 178.349 175.689 2.660 RESID 43 (S): CA 58.425 58.425 60.221 -1.796 RESID 43 (S): CB 59.904 59.904 63.021 -3.117 RESID 43 (S): H 8.215 8.215 8.430 -0.215 RESID 44 (G): N 107.974 107.974 106.640 1.334 RESID 44 (G): C 179.677 179.677 173.441 6.236 RESID 44 (G): CA 43.811 43.811 44.588 -0.777 RESID 44 (G): H 8.384 8.384 8.118 0.266 RESID 45 (S): N 110.539 110.539 116.833 -6.294 RESID 45 (S): HA 4.493 4.493 4.500 -0.007 RESID 45 (S): C 176.530 176.530 174.933 1.597 RESID 45 (S): CA 56.718 56.718 58.856 -2.138 RESID 45 (S): CB 62.291 62.291 64.113 -1.822 RESID 45 (S): H 7.177 7.177 7.678 -0.501 RESID 46 (A): N 132.579 132.579 125.775 6.804 RESID 46 (A): HA 3.738 3.738 4.426 -0.688 RESID 46 (A): C 175.404 175.404 178.612 -3.208 RESID 46 (A): CA 54.187 54.187 54.904 -0.717 RESID 46 (A): CB 15.937 15.937 18.602 -2.665 RESID 46 (A): H 8.726 8.726 8.055 0.671 RESID 47 (K): N 111.990 111.990 116.755 -4.765 RESID 47 (K): HA 4.107 4.107 4.216 -0.109 RESID 47 (K): C 177.450 177.450 176.890 0.560 RESID 47 (K): CA 55.109 55.109 57.753 -2.644 RESID 47 (K): CB 28.849 28.849 32.758 -3.909 RESID 47 (K): H 7.668 7.668 8.203 -0.535 RESID 48 (K): N 118.900 118.900 116.463 2.437 RESID 48 (K): HA 4.603 4.603 4.561 0.042 RESID 48 (K): C 177.786 177.786 175.607 2.179 RESID 48 (K): CA 51.514 51.514 54.856 -3.342 RESID 48 (K): CB 28.458 28.458 31.676 -3.218 RESID 48 (K): H 7.382 7.382 7.668 -0.286 RESID 49 (N): N 115.995 115.995 117.810 -1.815 RESID 49 (N): HA 4.258 4.258 4.301 -0.043 RESID 49 (N): C 180.354 180.354 175.686 4.668 RESID 49 (N): CA 52.414 52.414 54.712 -2.298 RESID 49 (N): CB 33.322 33.322 37.383 -4.061 RESID 49 (N): H 8.021 8.021 8.204 -0.183 RESID 50 (G): N 104.621 104.621 102.127 2.494 RESID 50 (G): C 180.665 180.665 173.328 7.337 RESID 50 (G): CA 42.533 42.533 45.866 -3.333 RESID 50 (G): H 8.512 8.512 8.766 -0.254 RESID 51 (N): N 118.054 118.054 118.508 -0.454 RESID 51 (N): HA 4.799 4.799 4.616 0.183 RESID 51 (N): C 179.848 179.848 175.343 4.505 RESID 51 (N): CA 52.093 52.093 52.026 0.067 RESID 51 (N): CB 35.797 35.797 38.514 -2.717 RESID 51 (N): H 7.146 7.146 8.082 -0.936 RESID 52 (L): N 126.673 126.673 119.459 7.214 RESID 52 (L): HA 4.320 4.320 4.278 0.042 RESID 52 (L): C 176.682 176.682 177.698 -1.016 RESID 52 (L): CA 51.441 51.441 55.195 -3.754 RESID 52 (L): CB 40.462 40.462 41.550 -1.088 RESID 52 (L): H 8.607 8.607 7.794 0.813 RESID 53 (G): N 108.525 108.525 107.047 1.478 RESID 53 (G): C 182.708 182.708 173.940 8.768 RESID 53 (G): CA 41.602 41.602 45.442 -3.840 RESID 53 (G): H 8.121 8.121 7.440 0.681 RESID 54 (Y): N 114.992 114.992 122.742 -7.750 RESID 54 (Y): HA 5.182 5.182 5.170 0.012 RESID 54 (Y): C 176.195 176.195 176.879 -0.684 RESID 54 (Y): CA 55.026 55.026 57.324 -2.298 RESID 54 (Y): CB 37.395 37.395 39.359 -1.964 RESID 54 (Y): H 8.187 8.187 8.316 -0.129 RESID 55 (F): N 118.041 118.041 122.769 -4.728 RESID 55 (F): HA 5.103 5.103 5.065 0.038 RESID 55 (F): C 181.875 181.875 173.339 8.536 RESID 55 (F): CA 52.925 52.925 56.050 -3.125 RESID 55 (F): CB 38.167 38.167 42.041 -3.874 RESID 55 (F): H 9.093 9.093 8.793 0.300 RESID 56 (T): N 109.577 109.577 109.610 -0.033 RESID 56 (T): HA 5.267 5.267 4.058 1.209 RESID 56 (T): C 178.403 178.403 173.679 4.724 RESID 56 (T): CA 56.522 56.522 60.081 -3.559 RESID 56 (T): CB 69.673 69.673 71.545 -1.872 RESID 56 (T): H 7.949 7.949 7.909 0.040 RESID 57 (K): N 121.639 121.639 121.208 0.431 RESID 57 (K): HA 3.995 3.995 4.443 -0.448 RESID 57 (K): C 176.706 176.706 176.852 -0.146 RESID 57 (K): CA 55.695 55.695 56.766 -1.071 RESID 57 (K): CB 29.384 29.384 32.039 -2.655 RESID 57 (K): H 8.703 8.703 8.587 0.116 RESID 58 (G): N 114.416 114.416 112.987 1.429 RESID 58 (G): C 180.079 180.079 174.767 5.312 RESID 58 (G): CA 42.359 42.359 45.191 -2.832 RESID 58 (G): H 10.495 10.495 8.993 1.502 RESID 59 (M): N 118.231 118.231 117.810 0.421 RESID 59 (M): HA 4.366 4.366 4.690 -0.324 RESID 59 (M): C 178.798 178.798 175.718 3.080 RESID 59 (M): CA 55.129 55.129 55.463 -0.334 RESID 59 (M): CB 32.196 32.196 33.409 -1.213 RESID 59 (M): H 7.681 7.681 8.222 -0.541 RESID 60 (M): N 118.667 118.667 118.175 0.492 RESID 60 (M): HA 4.629 4.629 4.792 -0.163 RESID 60 (M): C 178.834 178.834 175.053 3.781 RESID 60 (M): CA 49.108 49.108 53.893 -4.785 RESID 60 (M): CB 30.952 30.952 34.924 -3.972 RESID 60 (M): H 8.905 8.905 7.827 1.078 RESID 61 (V): N 114.198 114.198 117.457 -3.259 RESID 61 (V): HA 4.156 4.156 4.531 -0.375 RESID 61 (V): C 176.731 176.731 176.610 0.121 RESID 61 (V): CA 59.365 59.365 59.244 0.121 RESID 61 (V): CB 29.681 29.681 33.343 -3.662 RESID 61 (V): H 8.062 8.062 8.104 -0.042 RESID 62 (K): N 124.862 124.862 123.475 1.387 RESID 62 (K): HA 4.149 4.149 4.182 -0.033 RESID 62 (K): CA 58.246 58.246 60.174 -1.928 RESID 62 (K): CB 27.150 27.150 31.130 -3.980 RESID 62 (K): H 8.736 8.736 8.905 -0.169 RESID 63 (P): HA 4.398 4.398 4.393 0.005 RESID 63 (P): C 174.841 174.841 175.362 -0.521 RESID 63 (P): CA 62.928 62.928 63.322 -0.394 RESID 63 (P): CB 28.227 28.227 29.430 -1.203 RESID 64 (F): N 115.340 115.340 118.581 -3.241 RESID 64 (F): HA 3.634 3.634 4.404 -0.770 RESID 64 (F): C 178.782 178.782 174.406 4.376 RESID 64 (F): CA 57.693 57.693 59.384 -1.691 RESID 64 (F): CB 37.274 37.274 40.005 -2.731 RESID 64 (F): H 6.870 6.870 8.001 -1.131 RESID 65 (E): N 120.356 120.356 120.281 0.075 RESID 65 (E): HA 3.952 3.952 4.030 -0.078 RESID 65 (E): C 177.209 177.209 178.125 -0.916 RESID 65 (E): CA 57.784 57.784 59.392 -1.608 RESID 65 (E): CB 28.089 28.089 30.185 -2.096 RESID 65 (E): H 8.429 8.429 8.411 0.018 RESID 66 (D): N 117.560 117.560 120.738 -3.178 RESID 66 (D): HA 4.303 4.303 4.276 0.027 RESID 66 (D): C 176.337 176.337 176.870 -0.533 RESID 66 (D): CA 54.027 54.027 56.756 -2.729 RESID 66 (D): CB 37.522 37.522 40.691 -3.170 RESID 66 (D): H 8.925 8.925 7.592 1.333 RESID 67 (A): N 117.959 117.959 118.605 -0.646 RESID 67 (A): HA 4.125 4.125 4.341 -0.216 RESID 67 (A): C 174.155 174.155 176.657 -2.502 RESID 67 (A): CA 51.107 51.107 51.364 -0.257 RESID 67 (A): CB 17.222 17.222 17.597 -0.375 RESID 67 (A): H 6.805 6.805 7.989 -1.184 RESID 68 (A): N 120.884 120.884 120.623 0.261 RESID 68 (A): HA 3.673 3.673 3.928 -0.255 RESID 68 (A): C 175.535 175.535 176.857 -1.322 RESID 68 (A): CA 52.324 52.324 52.740 -0.416 RESID 68 (A): CB 15.955 15.955 20.132 -4.177 RESID 68 (A): H 8.836 8.836 6.767 2.069 RESID 69 (F): N 110.173 110.173 110.791 -0.618 RESID 69 (F): HA 4.002 4.002 4.863 -0.861 RESID 69 (F): C 178.751 178.751 176.057 2.694 RESID 69 (F): CA 58.480 58.480 55.806 2.674 RESID 69 (F): CB 34.828 34.828 39.550 -4.722 RESID 69 (F): H 8.087 8.087 6.732 1.355 RESID 70 (K): N 116.963 116.963 120.447 -3.484 RESID 70 (K): HA 4.378 4.378 4.397 -0.019 RESID 70 (K): C 177.534 177.534 176.781 0.753 RESID 70 (K): CA 53.602 53.602 57.334 -3.732 RESID 70 (K): CB 31.105 31.105 32.332 -1.227 RESID 70 (K): H 6.997 6.997 8.344 -1.347 RESID 71 (L): N 118.952 118.952 118.531 0.421 RESID 71 (L): HA 4.194 4.194 4.292 -0.098 RESID 71 (L): C 176.388 176.388 176.687 -0.299 RESID 71 (L): CA 51.970 51.970 54.280 -2.310 RESID 71 (L): CB 39.942 39.942 42.618 -2.676 RESID 71 (L): H 6.933 6.933 7.423 -0.490 RESID 72 (Q): N 121.738 121.738 117.694 4.044 RESID 72 (Q): HA 4.320 4.320 4.481 -0.161 RESID 72 (Q): C 177.973 177.973 176.119 1.854 RESID 72 (Q): CA 51.222 51.222 54.620 -3.398 RESID 72 (Q): CB 26.606 26.606 30.587 -3.981 RESID 72 (Q): H 9.040 9.040 8.499 0.541 RESID 73 (V): N 122.076 122.076 121.304 0.772 RESID 73 (V): HA 2.831 2.831 3.920 -1.089 RESID 73 (V): C 177.702 177.702 175.920 1.782 RESID 73 (V): CA 64.398 64.398 63.330 1.068 RESID 73 (V): CB 27.458 27.458 30.716 -3.258 RESID 73 (V): H 8.759 8.759 8.289 0.470 RESID 74 (G): N 117.298 117.298 116.184 1.114 RESID 74 (G): C 181.597 181.597 173.340 8.257 RESID 74 (G): CA 41.859 41.859 44.405 -2.546 RESID 74 (G): H 8.626 8.626 8.178 0.448 RESID 75 (E): N 122.135 122.135 120.580 1.555 RESID 75 (E): HA 4.136 4.136 4.551 -0.415 RESID 75 (E): C 180.891 180.891 175.722 5.169 RESID 75 (E): CA 53.363 53.363 55.243 -1.880 RESID 75 (E): CB 29.409 29.409 32.145 -2.736 RESID 75 (E): H 7.877 7.877 7.878 -0.001 RESID 76 (V): N 121.950 121.950 124.475 -2.525 RESID 76 (V): HA 4.940 4.940 4.295 0.645 RESID 76 (V): C 177.920 177.920 176.069 1.851 RESID 76 (V): CA 56.931 56.931 62.346 -5.415 RESID 76 (V): CB 31.041 31.041 33.037 -1.996 RESID 76 (V): H 7.877 7.877 8.448 -0.571 RESID 77 (S): N 125.434 125.434 121.687 3.747 RESID 77 (S): HA 4.275 4.275 4.544 -0.269 RESID 77 (S): C 181.544 181.544 174.880 6.664 RESID 77 (S): CA 56.028 56.028 57.451 -1.423 RESID 77 (S): CB 62.729 62.729 64.921 -2.192 RESID 77 (S): H 9.611 9.611 8.814 0.797 RESID 78 (E): N 114.680 114.680 120.601 -5.921 RESID 78 (E): HA 4.611 4.611 4.435 0.176 RESID 78 (E): CA 52.746 52.746 55.055 -2.309 RESID 78 (E): CB 25.504 25.504 29.705 -4.201 RESID 78 (E): H 7.589 7.589 8.630 -1.041 RESID 79 (P): HA 4.730 4.730 4.502 0.228 RESID 79 (P): C 177.642 177.642 175.770 1.872 RESID 79 (P): CA 60.478 60.478 62.867 -2.389 RESID 79 (P): CB 28.300 28.300 30.695 -2.394 RESID 80 (I): N 127.418 127.418 125.016 2.402 RESID 80 (I): HA 4.500 4.500 4.079 0.421 RESID 80 (I): C 179.315 179.315 176.034 3.281 RESID 80 (I): CA 54.708 54.708 59.872 -5.164 RESID 80 (I): CB 37.118 37.118 37.173 -0.055 RESID 80 (I): H 9.614 9.614 8.077 1.537 RESID 81 (K): N 129.156 129.156 130.947 -1.791 RESID 81 (K): HA 4.276 4.276 4.099 0.177 RESID 81 (K): C 179.186 179.186 175.680 3.506 RESID 81 (K): CA 52.880 52.880 56.946 -4.066 RESID 81 (K): CB 30.805 30.805 32.040 -1.235 RESID 81 (K): H 8.637 8.637 8.730 -0.093 RESID 82 (S): N 125.346 125.346 120.866 4.480 RESID 82 (S): HA 4.836 4.836 4.771 0.065 RESID 82 (S): C 179.369 179.369 174.298 5.071 RESID 82 (S): CA 53.893 53.893 56.304 -2.411 RESID 82 (S): CB 64.579 64.579 65.135 -0.556 RESID 82 (S): H 9.532 9.532 8.276 1.256 RESID 83 (E): N 118.760 118.760 119.300 -0.540 RESID 83 (E): HA 4.048 4.048 4.005 0.043 RESID 83 (E): C 177.803 177.803 176.818 0.985 RESID 83 (E): CA 55.358 55.358 58.650 -3.292 RESID 83 (E): CB 26.345 26.345 29.171 -2.826 RESID 83 (E): H 9.535 9.535 8.620 0.915 RESID 84 (F): N 118.360 118.360 118.017 0.343 RESID 84 (F): HA 4.528 4.528 4.516 0.012 RESID 84 (F): C 179.367 179.367 175.802 3.565 RESID 84 (F): CA 55.118 55.118 57.714 -2.596 RESID 84 (F): CB 37.036 37.036 39.575 -2.539 RESID 84 (F): H 8.803 8.803 7.991 0.812 RESID 85 (G): N 107.365 107.365 105.488 1.877 RESID 85 (G): C 184.805 184.805 173.072 11.733 RESID 85 (G): CA 41.678 41.678 44.268 -2.590 RESID 85 (G): H 7.323 7.323 7.372 -0.049 RESID 86 (Y): N 119.303 119.303 122.751 -3.448 RESID 86 (Y): HA 4.995 4.995 4.741 0.254 RESID 86 (Y): C 180.178 180.178 175.953 4.225 RESID 86 (Y): CA 54.376 54.376 58.431 -4.055 RESID 86 (Y): CB 38.443 38.443 38.272 0.171 RESID 86 (Y): H 8.990 8.990 7.904 1.086 RESID 87 (H): N 120.588 120.588 124.153 -3.565 RESID 87 (H): HA 5.531 5.531 5.145 0.386 RESID 87 (H): CA 51.473 51.473 56.060 -4.588 RESID 87 (H): CB 28.179 28.179 31.392 -3.213 RESID 87 (H): H 9.791 9.791 8.683 1.108 RESID 88 (I): N 122.986 122.986 127.336 -4.350 RESID 88 (I): HA 4.045 4.045 4.475 -0.430 RESID 88 (I): C 179.375 179.375 175.750 3.625 RESID 88 (I): CA 59.223 59.223 59.015 0.208 RESID 88 (I): CB 37.353 37.353 36.432 0.921 RESID 88 (I): H 9.161 9.161 8.236 0.925 RESID 89 (I): N 128.220 128.220 128.413 -0.193 RESID 89 (I): HA 4.781 4.781 4.464 0.317 RESID 89 (I): C 181.174 181.174 175.061 6.113 RESID 89 (I): CA 57.728 57.728 61.255 -3.527 RESID 89 (I): CB 38.596 38.596 38.423 0.173 RESID 89 (I): H 8.568 8.568 8.002 0.566 RESID 90 (K): N 125.284 125.284 127.270 -1.986 RESID 90 (K): HA 5.164 5.164 5.052 0.112 RESID 90 (K): C 179.565 179.565 175.603 3.962 RESID 90 (K): CA 51.371 51.371 54.308 -2.937 RESID 90 (K): CB 32.655 32.655 35.730 -3.075 RESID 90 (K): H 8.580 8.580 7.807 0.773 RESID 91 (R): N 126.331 126.331 127.115 -0.784 RESID 91 (R): HA 5.017 5.017 4.447 0.570 RESID 91 (R): C 179.376 179.376 175.436 3.940 RESID 91 (R): CA 52.913 52.913 57.611 -4.698 RESID 91 (R): CB 27.562 27.562 31.032 -3.470 RESID 91 (R): H 7.641 7.641 8.169 -0.528 RESID 92 (F): N 127.260 127.260 124.766 2.494 RESID 92 (F): HA 4.506 4.506 4.655 -0.149 RESID 92 (F): C 179.492 179.492 176.416 3.076 RESID 92 (F): CA 56.238 56.238 58.222 -1.984 RESID 92 (F): CB 39.606 39.606 40.898 -1.292 RESID 92 (F): H 9.044 9.044 8.072 0.972 N HA C CA CB H RESID 3 (S): -3.932 -0.118 ----- -2.400 -3.676 0.260 RESID 4 (N): -1.148 -0.281 7.123 -2.422 -5.581 -0.117 RESID 5 (K): 1.520 -0.079 4.474 -2.693 -2.886 -0.238 RESID 6 (I): 1.935 0.767 8.687 -2.906 -2.489 0.141 RESID 7 (K): -0.969 0.076 0.511 -6.091 -2.094 -0.118 RESID 8 (C): -1.151 0.573 9.218 -4.113 0.034 -1.243 RESID 9 (S): 0.398 0.465 8.244 -4.038 -1.252 0.769 RESID 10 (H): 5.723 1.111 ----- -4.740 2.379 0.754 RESID 11 (I): 0.081 -0.875 8.088 -1.630 -2.692 0.062 RESID 12 (L): 0.346 -0.338 3.406 -3.538 -0.953 -0.386 RESID 13 (V): -0.355 0.121 3.540 -3.553 -2.276 1.134 RESID 14 (S): 1.393 -0.049 5.687 -0.282 -2.167 0.360 RESID 15 (K): -2.624 0.042 1.884 -3.572 -1.879 0.071 RESID 16 (Q): 4.737 -1.001 -1.320 -2.610 -3.633 -0.282 RESID 17 (S): -0.831 -0.386 1.983 -2.512 -4.529 0.317 RESID 18 (E): 2.368 -0.249 -1.835 -2.741 -3.372 -0.966 RESID 19 (A): 0.420 -0.346 -4.111 -3.022 -4.264 -0.208 RESID 20 (L): 0.245 -0.226 -2.345 -0.350 -3.359 -0.133 RESID 21 (A): 1.339 -0.028 -5.462 -2.321 -3.575 0.242 RESID 22 (I): 1.372 -0.329 -0.096 -2.272 -3.822 0.287 RESID 23 (M): 3.361 -0.233 -1.563 -2.990 -5.647 0.631 RESID 24 (E): -0.894 -0.300 -3.877 -1.228 -3.206 -0.206 RESID 25 (K): 1.257 -0.209 -3.549 -1.082 -2.901 -0.753 RESID 26 (L): 3.547 -0.345 -4.248 1.091 -2.306 1.039 RESID 27 (K): 1.344 0.049 -0.887 -2.277 -3.063 0.763 RESID 28 (S): 0.641 -0.007 6.068 -2.534 -3.619 -0.485 RESID 29 (G): -2.512 ----- 4.512 -2.728 ----- -0.440 RESID 30 (E): 2.013 0.051 1.892 -3.752 -3.097 -1.026 RESID 31 (K): 5.273 -0.206 1.116 -2.543 -3.126 1.135 RESID 32 (F): 2.037 -0.607 0.970 -0.963 -2.146 0.200 RESID 33 (G): -2.160 ----- 3.445 -2.625 ----- 0.427 RESID 34 (K): -0.660 -0.159 -1.101 -1.658 -1.844 -1.162 RESID 35 (L): 1.966 -0.576 -1.907 -1.013 -3.792 0.015 RESID 36 (A): -2.466 -0.326 -2.634 -2.340 -3.603 0.361 RESID 37 (K): 1.063 -0.421 -1.333 -1.106 -2.568 -0.294 RESID 38 (E): -2.350 -0.363 -1.157 -0.940 -2.671 0.402 RESID 39 (L): -5.145 0.422 -0.313 -4.877 -0.517 0.236 RESID 40 (S): -3.075 0.187 1.493 -5.345 -0.523 0.228 RESID 41 (I): -0.028 0.185 2.068 -2.843 -4.090 1.019 RESID 42 (D): -1.207 0.328 2.251 -5.101 -4.032 -0.484 RESID 43 (S): 0.676 0.009 2.660 -1.796 -3.117 -0.215 RESID 44 (G): 1.334 ----- 6.236 -0.777 ----- 0.266 RESID 45 (S): -6.294 -0.007 1.597 -2.138 -1.822 -0.501 RESID 46 (A): 6.804 -0.688 -3.208 -0.717 -2.665 0.671 RESID 47 (K): -4.765 -0.109 0.560 -2.644 -3.909 -0.535 RESID 48 (K): 2.437 0.042 2.179 -3.342 -3.218 -0.286 RESID 49 (N): -1.815 -0.043 4.668 -2.298 -4.061 -0.183 RESID 50 (G): 2.494 ----- 7.337 -3.333 ----- -0.254 RESID 51 (N): -0.454 0.183 4.505 0.067 -2.717 -0.936 RESID 52 (L): 7.214 0.042 -1.016 -3.754 -1.088 0.813 RESID 53 (G): 1.478 ----- 8.768 -3.840 ----- 0.681 RESID 54 (Y): -7.750 0.012 -0.684 -2.298 -1.964 -0.129 RESID 55 (F): -4.728 0.038 8.536 -3.125 -3.874 0.300 RESID 56 (T): -0.033 1.209 4.724 -3.559 -1.872 0.040 RESID 57 (K): 0.431 -0.448 -0.146 -1.071 -2.655 0.116 RESID 58 (G): 1.429 ----- 5.312 -2.832 ----- 1.502 RESID 59 (M): 0.421 -0.324 3.080 -0.334 -1.213 -0.541 RESID 60 (M): 0.492 -0.163 3.781 -4.785 -3.972 1.078 RESID 61 (V): -3.259 -0.375 0.121 0.121 -3.662 -0.042 RESID 62 (K): 1.387 -0.033 ----- -1.928 -3.980 -0.169 RESID 63 (P): ----- 0.005 -0.521 -0.394 -1.203 ----- RESID 64 (F): -3.241 -0.770 4.376 -1.691 -2.731 -1.131 RESID 65 (E): 0.075 -0.078 -0.916 -1.608 -2.096 0.018 RESID 66 (D): -3.178 0.027 -0.533 -2.729 -3.170 1.333 RESID 67 (A): -0.646 -0.216 -2.502 -0.257 -0.375 -1.184 RESID 68 (A): 0.261 -0.255 -1.322 -0.416 -4.177 2.069 RESID 69 (F): -0.618 -0.861 2.694 2.674 -4.722 1.355 RESID 70 (K): -3.484 -0.019 0.753 -3.732 -1.227 -1.347 RESID 71 (L): 0.421 -0.098 -0.299 -2.310 -2.676 -0.490 RESID 72 (Q): 4.044 -0.161 1.854 -3.398 -3.981 0.541 RESID 73 (V): 0.772 -1.089 1.782 1.068 -3.258 0.470 RESID 74 (G): 1.114 ----- 8.257 -2.546 ----- 0.448 RESID 75 (E): 1.555 -0.415 5.169 -1.880 -2.736 -0.001 RESID 76 (V): -2.525 0.645 1.851 -5.415 -1.996 -0.571 RESID 77 (S): 3.747 -0.269 6.664 -1.423 -2.192 0.797 RESID 78 (E): -5.921 0.176 ----- -2.309 -4.201 -1.041 RESID 79 (P): ----- 0.228 1.872 -2.389 -2.394 ----- RESID 80 (I): 2.402 0.421 3.281 -5.164 -0.055 1.537 RESID 81 (K): -1.791 0.177 3.506 -4.066 -1.235 -0.093 RESID 82 (S): 4.480 0.065 5.071 -2.411 -0.556 1.256 RESID 83 (E): -0.540 0.043 0.985 -3.292 -2.826 0.915 RESID 84 (F): 0.343 0.012 3.565 -2.596 -2.539 0.812 RESID 85 (G): 1.877 ----- 11.733 -2.590 ----- -0.049 RESID 86 (Y): -3.448 0.254 4.225 -4.055 0.171 1.086 RESID 87 (H): -3.565 0.386 ----- -4.588 -3.213 1.108 RESID 88 (I): -4.350 -0.430 3.625 0.208 0.921 0.925 RESID 89 (I): -0.193 0.317 6.113 -3.527 0.173 0.566 RESID 90 (K): -1.986 0.112 3.962 -2.937 -3.075 0.773 RESID 91 (R): -0.784 0.570 3.940 -4.698 -3.470 -0.528 RESID 92 (F): 2.494 -0.149 3.076 -1.984 -1.292 0.972 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 88 Average Difference: 0.026 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 99 Average Difference: 0.024 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 4.229 ppm Count: 85 Average Difference: -2.238 +/- 3.610 ppm DATA CS_STAT_INFO CA RMS: 2.901 ppm Count: 91 Average Difference: 2.443 +/- 1.573 ppm DATA CS_STAT_INFO CB RMS: 2.930 ppm Count: 83 Average Difference: 2.559 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 88 Average Difference: -0.165 +/- 0.723 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.469 4.469 4.588 -0.119 RESID 2 (P): CA 60.249 60.249 64.259 -4.010 RESID 2 (P): CB 29.536 29.536 32.445 -2.909 RESID 3 (S): N 116.356 116.356 113.294 3.062 RESID 3 (S): HA 4.457 4.457 4.627 -0.170 RESID 3 (S): CA 55.255 55.255 57.387 -2.132 RESID 3 (S): CB 61.066 61.066 65.434 -4.368 RESID 3 (S): H 8.502 8.502 7.679 0.823 RESID 4 (N): N 120.863 120.863 119.624 1.239 RESID 4 (N): HA 4.696 4.696 4.933 -0.237 RESID 4 (N): C 180.499 180.499 173.709 6.790 RESID 4 (N): CA 50.736 50.736 52.918 -2.182 RESID 4 (N): CB 35.801 35.801 39.542 -3.741 RESID 4 (N): H 8.463 8.463 8.455 0.008 RESID 5 (K): N 119.444 119.444 119.603 -0.159 RESID 5 (K): HA 5.096 5.096 5.224 -0.128 RESID 5 (K): C 179.306 179.306 174.849 4.457 RESID 5 (K): CA 51.949 51.949 54.584 -2.635 RESID 5 (K): CB 32.641 32.641 36.058 -3.417 RESID 5 (K): H 7.965 7.965 8.330 -0.365 RESID 6 (I): N 115.941 115.941 113.297 2.644 RESID 6 (I): HA 4.561 4.561 3.745 0.816 RESID 6 (I): C 183.130 183.130 174.239 8.891 RESID 6 (I): CA 56.718 56.718 59.074 -2.356 RESID 6 (I): CB 39.704 39.704 42.115 -2.411 RESID 6 (I): H 8.133 8.133 8.200 -0.067 RESID 7 (K): N 122.265 122.265 123.400 -1.135 RESID 7 (K): HA 4.755 4.755 4.472 0.283 RESID 7 (K): C 177.364 177.364 176.671 0.693 RESID 7 (K): CA 51.228 51.228 57.587 -6.359 RESID 7 (K): CB 31.186 31.186 33.172 -1.986 RESID 7 (K): H 8.155 8.155 8.215 -0.060 RESID 8 (C): N 118.452 118.452 120.835 -2.383 RESID 8 (C): HA 5.755 5.755 5.194 0.561 RESID 8 (C): C 181.803 181.803 172.703 9.100 RESID 8 (C): CA 53.600 53.600 58.211 -4.611 RESID 8 (C): CB 30.585 30.585 31.016 -0.431 RESID 8 (C): H 7.243 7.243 8.448 -1.205 RESID 9 (S): N 115.559 115.559 114.693 0.866 RESID 9 (S): HA 5.777 5.777 5.436 0.341 RESID 9 (S): C 181.609 181.609 172.911 8.698 RESID 9 (S): CA 53.256 53.256 56.661 -3.405 RESID 9 (S): CB 64.431 64.431 65.665 -1.234 RESID 9 (S): H 9.148 9.148 8.675 0.473 RESID 10 (H): N 119.227 119.227 112.637 6.590 RESID 10 (H): HA 6.491 6.491 5.354 1.137 RESID 10 (H): CA 51.244 51.244 56.218 -4.974 RESID 10 (H): CB 34.648 34.648 32.341 2.307 RESID 10 (H): H 9.626 9.626 8.790 0.836 RESID 11 (I): N 121.859 121.859 121.849 0.010 RESID 11 (I): HA 3.408 3.408 4.272 -0.864 RESID 11 (I): C 182.235 182.235 174.199 8.036 RESID 11 (I): CA 58.608 58.608 60.413 -1.805 RESID 11 (I): CB 38.557 38.557 40.938 -2.381 RESID 11 (I): H 8.978 8.978 8.954 0.024 RESID 12 (L): N 128.789 128.789 129.185 -0.396 RESID 12 (L): HA 5.048 5.048 5.411 -0.363 RESID 12 (L): C 180.111 180.111 176.722 3.389 RESID 12 (L): CA 49.529 49.529 53.183 -3.654 RESID 12 (L): CB 42.274 42.274 43.186 -0.912 RESID 12 (L): H 7.659 7.659 8.057 -0.398 RESID 13 (V): N 117.652 117.652 116.116 1.536 RESID 13 (V): HA 4.923 4.923 4.716 0.207 RESID 13 (V): C 178.956 178.956 175.324 3.632 RESID 13 (V): CA 56.356 56.356 59.927 -3.571 RESID 13 (V): CB 32.245 32.245 34.954 -2.709 RESID 13 (V): H 8.916 8.916 7.846 1.070 RESID 14 (S): N 115.236 115.236 115.089 0.147 RESID 14 (S): HA 4.591 4.591 4.626 -0.035 RESID 14 (S): C 179.440 179.440 174.956 4.484 RESID 14 (S): CA 58.302 58.302 59.003 -0.701 RESID 14 (S): CB 61.585 61.585 64.371 -2.787 RESID 14 (S): H 8.799 8.799 8.430 0.369 RESID 15 (K): N 117.100 117.100 122.492 -5.392 RESID 15 (K): HA 4.813 4.813 4.895 -0.082 RESID 15 (K): C 178.183 178.183 176.261 1.922 RESID 15 (K): CA 51.798 51.798 55.193 -3.395 RESID 15 (K): CB 32.956 32.956 35.271 -2.315 RESID 15 (K): H 7.749 7.749 7.549 0.200 RESID 16 (Q): N 126.339 126.339 123.249 3.090 RESID 16 (Q): HA 2.545 2.545 3.399 -0.854 RESID 16 (Q): C 176.604 176.604 177.821 -1.217 RESID 16 (Q): CA 56.439 56.439 58.631 -2.192 RESID 16 (Q): CB 24.764 24.764 27.857 -3.093 RESID 16 (Q): H 8.810 8.810 9.170 -0.360 RESID 17 (S): N 112.691 112.691 114.056 -1.365 RESID 17 (S): HA 3.841 3.841 4.170 -0.329 RESID 17 (S): C 176.880 176.880 175.224 1.656 RESID 17 (S): CA 58.169 58.169 60.548 -2.379 RESID 17 (S): CB 58.144 58.144 62.589 -4.445 RESID 17 (S): H 8.637 8.637 8.306 0.331 RESID 18 (E): N 122.640 122.640 118.814 3.826 RESID 18 (E): HA 4.044 4.044 4.263 -0.219 RESID 18 (E): C 176.035 176.035 177.353 -1.318 RESID 18 (E): CA 55.051 55.051 58.064 -3.013 RESID 18 (E): CB 26.903 26.903 30.290 -3.386 RESID 18 (E): H 6.560 6.560 7.588 -1.028 RESID 19 (A): N 122.963 122.963 121.660 1.303 RESID 19 (A): HA 3.805 3.805 4.115 -0.310 RESID 19 (A): C 175.728 175.728 179.711 -3.983 RESID 19 (A): CA 51.950 51.950 54.957 -3.007 RESID 19 (A): CB 14.490 14.490 18.973 -4.483 RESID 19 (A): H 7.435 7.435 7.572 -0.137 RESID 20 (L): N 117.683 117.683 119.486 -1.803 RESID 20 (L): HA 3.901 3.901 4.012 -0.111 RESID 20 (L): C 174.983 174.983 178.463 -3.480 RESID 20 (L): CA 55.009 55.009 56.912 -1.903 RESID 20 (L): CB 38.841 38.841 41.980 -3.139 RESID 20 (L): H 8.204 8.204 8.348 -0.144 RESID 21 (A): N 122.191 122.191 121.903 0.288 RESID 21 (A): HA 4.144 4.144 4.088 0.056 RESID 21 (A): C 173.510 173.510 179.069 -5.559 RESID 21 (A): CA 52.086 52.086 54.557 -2.471 RESID 21 (A): CB 14.862 14.862 17.733 -2.871 RESID 21 (A): H 7.432 7.432 8.163 -0.731 RESID 22 (I): N 120.079 120.079 118.989 1.090 RESID 22 (I): HA 3.403 3.403 3.766 -0.363 RESID 22 (I): C 177.128 177.128 177.815 -0.687 RESID 22 (I): CA 62.278 62.278 63.738 -1.460 RESID 22 (I): CB 34.307 34.307 37.181 -2.874 RESID 22 (I): H 7.649 7.649 7.701 -0.052 RESID 23 (M): N 118.682 118.682 115.560 3.122 RESID 23 (M): HA 4.260 4.260 4.327 -0.067 RESID 23 (M): C 175.086 175.086 177.370 -2.284 RESID 23 (M): CA 54.737 54.737 58.633 -3.896 RESID 23 (M): CB 27.240 27.240 32.420 -5.181 RESID 23 (M): H 8.008 8.008 7.472 0.536 RESID 24 (E): N 118.261 118.261 119.622 -1.361 RESID 24 (E): HA 4.005 4.005 4.143 -0.138 RESID 24 (E): C 175.157 175.157 179.345 -4.188 RESID 24 (E): CA 56.463 56.463 58.312 -1.849 RESID 24 (E): CB 26.251 26.251 29.514 -3.263 RESID 24 (E): H 7.527 7.527 7.646 -0.119 RESID 25 (K): N 121.138 121.138 120.975 0.163 RESID 25 (K): HA 4.009 4.009 4.113 -0.104 RESID 25 (K): C 174.603 174.603 178.501 -3.898 RESID 25 (K): CA 56.861 56.861 58.444 -1.583 RESID 25 (K): CB 29.809 29.809 32.586 -2.777 RESID 25 (K): H 7.645 7.645 8.301 -0.656 RESID 26 (L): N 121.410 121.410 117.636 3.774 RESID 26 (L): HA 4.181 4.181 4.481 -0.300 RESID 26 (L): C 172.921 172.921 176.795 -3.874 RESID 26 (L): CA 54.907 54.907 54.007 0.900 RESID 26 (L): CB 38.505 38.505 40.836 -2.331 RESID 26 (L): H 8.617 8.617 7.468 1.149 RESID 27 (K): N 121.975 121.975 119.062 2.913 RESID 27 (K): HA 4.023 4.023 4.131 -0.108 RESID 27 (K): C 176.493 176.493 177.456 -0.963 RESID 27 (K): CA 56.612 56.612 58.586 -1.974 RESID 27 (K): CB 29.258 29.258 32.175 -2.917 RESID 27 (K): H 8.239 8.239 7.651 0.588 RESID 28 (S): N 113.123 113.123 114.685 -1.562 RESID 28 (S): HA 4.472 4.472 4.410 0.062 RESID 28 (S): C 180.378 180.378 174.692 5.686 RESID 28 (S): CA 56.232 56.232 58.998 -2.766 RESID 28 (S): CB 60.798 60.798 64.200 -3.402 RESID 28 (S): H 7.620 7.620 8.225 -0.605 RESID 29 (G): N 107.497 107.497 108.441 -0.944 RESID 29 (G): C 179.552 179.552 174.410 5.142 RESID 29 (G): CA 42.048 42.048 44.653 -2.605 RESID 29 (G): H 7.667 7.667 8.324 -0.657 RESID 30 (E): N 121.320 121.320 119.235 2.085 RESID 30 (E): HA 4.223 4.223 4.348 -0.125 RESID 30 (E): C 178.900 178.900 176.375 2.525 RESID 30 (E): CA 54.202 54.202 55.641 -1.439 RESID 30 (E): CB 27.081 27.081 30.349 -3.268 RESID 30 (E): H 7.690 7.690 8.231 -0.541 RESID 31 (K): N 122.239 122.239 120.871 1.368 RESID 31 (K): HA 4.231 4.231 4.538 -0.307 RESID 31 (K): C 177.152 177.152 176.694 0.458 RESID 31 (K): CA 53.334 53.334 54.553 -1.219 RESID 31 (K): CB 30.136 30.136 32.088 -1.952 RESID 31 (K): H 8.793 8.793 8.260 0.533 RESID 32 (F): N 126.167 126.167 126.992 -0.825 RESID 32 (F): HA 3.635 3.635 4.233 -0.598 RESID 32 (F): C 177.437 177.437 176.975 0.462 RESID 32 (F): CA 60.082 60.082 61.646 -1.564 RESID 32 (F): CB 37.526 37.526 39.484 -1.958 RESID 32 (F): H 9.002 9.002 9.038 -0.036 RESID 33 (G): N 103.648 103.648 107.172 -3.524 RESID 33 (G): C 179.280 179.280 175.772 3.508 RESID 33 (G): CA 44.159 44.159 47.039 -2.880 RESID 33 (G): H 9.168 9.168 8.954 0.214 RESID 34 (K): N 120.972 120.972 120.792 0.180 RESID 34 (K): HA 3.970 3.970 4.063 -0.093 RESID 34 (K): C 176.326 176.326 177.517 -1.191 RESID 34 (K): CA 56.242 56.242 58.839 -2.597 RESID 34 (K): CB 30.335 30.335 32.188 -1.853 RESID 34 (K): H 6.642 6.642 8.519 -1.877 RESID 35 (L): N 118.154 118.154 116.553 1.601 RESID 35 (L): HA 3.903 3.903 4.384 -0.481 RESID 35 (L): C 175.872 175.872 177.745 -1.873 RESID 35 (L): CA 54.492 54.492 56.041 -1.549 RESID 35 (L): CB 38.770 38.770 42.222 -3.452 RESID 35 (L): H 7.425 7.425 7.464 -0.039 RESID 36 (A): N 120.438 120.438 122.590 -2.152 RESID 36 (A): HA 3.690 3.690 3.963 -0.273 RESID 36 (A): C 176.117 176.117 178.622 -2.505 RESID 36 (A): CA 52.574 52.574 54.619 -2.045 RESID 36 (A): CB 14.731 14.731 18.182 -3.451 RESID 36 (A): H 8.229 8.229 7.789 0.440 RESID 37 (K): N 116.463 116.463 115.246 1.217 RESID 37 (K): HA 4.047 4.047 4.463 -0.416 RESID 37 (K): C 175.232 175.232 176.741 -1.509 RESID 37 (K): CA 56.418 56.418 57.734 -1.316 RESID 37 (K): CB 29.957 29.957 32.701 -2.744 RESID 37 (K): H 7.568 7.568 8.002 -0.434 RESID 38 (E): N 115.319 115.319 117.388 -2.069 RESID 38 (E): HA 4.034 4.034 4.398 -0.364 RESID 38 (E): C 176.423 176.423 177.543 -1.120 RESID 38 (E): CA 55.769 55.769 56.819 -1.050 RESID 38 (E): CB 28.289 28.289 31.178 -2.889 RESID 38 (E): H 7.766 7.766 7.435 0.331 RESID 39 (L): N 114.689 114.689 120.101 -5.412 RESID 39 (L): HA 4.495 4.495 4.092 0.403 RESID 39 (L): C 177.452 177.452 177.704 -0.252 RESID 39 (L): CA 52.045 52.045 57.009 -4.964 RESID 39 (L): CB 41.820 41.820 42.470 -0.650 RESID 39 (L): H 8.214 8.214 8.139 0.075 RESID 40 (S): N 110.112 110.112 112.895 -2.783 RESID 40 (S): HA 4.617 4.617 4.406 0.211 RESID 40 (S): C 177.179 177.179 175.644 1.535 RESID 40 (S): CA 54.102 54.102 59.066 -4.964 RESID 40 (S): CB 62.559 62.559 63.210 -0.651 RESID 40 (S): H 7.848 7.848 7.752 0.096 RESID 41 (I): N 119.941 119.941 120.703 -0.762 RESID 41 (I): HA 4.370 4.370 4.107 0.263 RESID 41 (I): C 178.010 178.010 175.949 2.061 RESID 41 (I): CA 58.878 58.878 61.520 -2.642 RESID 41 (I): CB 34.345 34.345 38.372 -4.027 RESID 41 (I): H 9.126 9.126 7.581 1.545 RESID 42 (D): N 120.547 120.547 121.523 -0.976 RESID 42 (D): HA 4.833 4.833 4.487 0.346 RESID 42 (D): C 179.215 179.215 177.162 2.053 RESID 42 (D): CA 49.318 49.318 54.297 -4.979 RESID 42 (D): CB 37.216 37.216 41.035 -3.820 RESID 42 (D): H 7.476 7.476 7.857 -0.381 RESID 43 (S): N 122.805 122.805 122.374 0.431 RESID 43 (S): HA 4.115 4.115 4.149 -0.034 RESID 43 (S): C 178.349 178.349 175.550 2.799 RESID 43 (S): CA 58.425 58.425 60.819 -2.394 RESID 43 (S): CB 59.904 59.904 63.319 -3.415 RESID 43 (S): H 8.215 8.215 8.614 -0.399 RESID 44 (G): N 107.974 107.974 105.372 2.602 RESID 44 (G): C 179.677 179.677 173.776 5.901 RESID 44 (G): CA 43.811 43.811 45.104 -1.293 RESID 44 (G): H 8.384 8.384 8.104 0.280 RESID 45 (S): N 110.539 110.539 116.331 -5.792 RESID 45 (S): HA 4.493 4.493 4.525 -0.032 RESID 45 (S): C 176.530 176.530 174.873 1.657 RESID 45 (S): CA 56.718 56.718 58.854 -2.136 RESID 45 (S): CB 62.291 62.291 64.125 -1.834 RESID 45 (S): H 7.177 7.177 7.907 -0.730 RESID 46 (A): N 132.579 132.579 125.273 7.306 RESID 46 (A): HA 3.738 3.738 4.553 -0.815 RESID 46 (A): C 175.404 175.404 178.616 -3.212 RESID 46 (A): CA 54.187 54.187 54.546 -0.359 RESID 46 (A): CB 15.937 15.937 18.766 -2.829 RESID 46 (A): H 8.726 8.726 8.304 0.422 RESID 47 (K): N 111.990 111.990 115.741 -3.751 RESID 47 (K): HA 4.107 4.107 4.247 -0.140 RESID 47 (K): C 177.450 177.450 176.891 0.559 RESID 47 (K): CA 55.109 55.109 57.384 -2.275 RESID 47 (K): CB 28.849 28.849 32.825 -3.976 RESID 47 (K): H 7.668 7.668 8.332 -0.664 RESID 48 (K): N 118.900 118.900 116.647 2.253 RESID 48 (K): HA 4.603 4.603 4.564 0.039 RESID 48 (K): C 177.786 177.786 175.713 2.073 RESID 48 (K): CA 51.514 51.514 54.777 -3.263 RESID 48 (K): CB 28.458 28.458 31.713 -3.255 RESID 48 (K): H 7.382 7.382 7.636 -0.254 RESID 49 (N): N 115.995 115.995 117.754 -1.759 RESID 49 (N): HA 4.258 4.258 4.305 -0.047 RESID 49 (N): C 180.354 180.354 175.823 4.531 RESID 49 (N): CA 52.414 52.414 54.505 -2.091 RESID 49 (N): CB 33.322 33.322 37.467 -4.145 RESID 49 (N): H 8.021 8.021 8.304 -0.283 RESID 50 (G): N 104.621 104.621 102.285 2.336 RESID 50 (G): C 180.665 180.665 173.208 7.457 RESID 50 (G): CA 42.533 42.533 45.912 -3.379 RESID 50 (G): H 8.512 8.512 8.766 -0.254 RESID 51 (N): N 118.054 118.054 118.683 -0.629 RESID 51 (N): HA 4.799 4.799 4.787 0.012 RESID 51 (N): C 179.848 179.848 175.553 4.295 RESID 51 (N): CA 52.093 52.093 51.461 0.632 RESID 51 (N): CB 35.797 35.797 38.786 -2.989 RESID 51 (N): H 7.146 7.146 8.034 -0.888 RESID 52 (L): N 126.673 126.673 119.491 7.182 RESID 52 (L): HA 4.320 4.320 4.294 0.026 RESID 52 (L): C 176.682 176.682 177.723 -1.041 RESID 52 (L): CA 51.441 51.441 55.194 -3.753 RESID 52 (L): CB 40.462 40.462 41.556 -1.095 RESID 52 (L): H 8.607 8.607 7.881 0.726 RESID 53 (G): N 108.525 108.525 107.152 1.373 RESID 53 (G): C 182.708 182.708 173.994 8.714 RESID 53 (G): CA 41.602 41.602 45.458 -3.856 RESID 53 (G): H 8.121 8.121 7.506 0.615 RESID 54 (Y): N 114.992 114.992 123.118 -8.126 RESID 54 (Y): HA 5.182 5.182 5.058 0.124 RESID 54 (Y): C 176.195 176.195 176.347 -0.152 RESID 54 (Y): CA 55.026 55.026 58.095 -3.069 RESID 54 (Y): CB 37.395 37.395 39.437 -2.042 RESID 54 (Y): H 8.187 8.187 8.440 -0.253 RESID 55 (F): N 118.041 118.041 121.803 -3.762 RESID 55 (F): HA 5.103 5.103 5.064 0.039 RESID 55 (F): C 181.875 181.875 173.527 8.348 RESID 55 (F): CA 52.925 52.925 55.786 -2.861 RESID 55 (F): CB 38.167 38.167 41.450 -3.283 RESID 55 (F): H 9.093 9.093 8.562 0.531 RESID 56 (T): N 109.577 109.577 107.841 1.736 RESID 56 (T): HA 5.267 5.267 4.049 1.218 RESID 56 (T): C 178.403 178.403 173.364 5.039 RESID 56 (T): CA 56.522 56.522 59.659 -3.137 RESID 56 (T): CB 69.673 69.673 71.346 -1.673 RESID 56 (T): H 7.949 7.949 7.867 0.082 RESID 57 (K): N 121.639 121.639 121.439 0.200 RESID 57 (K): HA 3.995 3.995 4.226 -0.231 RESID 57 (K): C 176.706 176.706 176.820 -0.114 RESID 57 (K): CA 55.695 55.695 57.419 -1.724 RESID 57 (K): CB 29.384 29.384 31.808 -2.424 RESID 57 (K): H 8.703 8.703 8.680 0.023 RESID 58 (G): N 114.416 114.416 112.292 2.124 RESID 58 (G): C 180.079 180.079 174.824 5.255 RESID 58 (G): CA 42.359 42.359 45.146 -2.787 RESID 58 (G): H 10.495 10.495 8.870 1.625 RESID 59 (M): N 118.231 118.231 118.034 0.197 RESID 59 (M): HA 4.366 4.366 4.657 -0.291 RESID 59 (M): C 178.798 178.798 175.772 3.026 RESID 59 (M): CA 55.129 55.129 55.868 -0.739 RESID 59 (M): CB 32.196 32.196 33.671 -1.475 RESID 59 (M): H 7.681 7.681 8.049 -0.368 RESID 60 (M): N 118.667 118.667 117.993 0.674 RESID 60 (M): HA 4.629 4.629 4.770 -0.141 RESID 60 (M): C 178.834 178.834 174.837 3.997 RESID 60 (M): CA 49.108 49.108 53.908 -4.800 RESID 60 (M): CB 30.952 30.952 35.136 -4.184 RESID 60 (M): H 8.905 8.905 7.835 1.070 RESID 61 (V): N 114.198 114.198 117.509 -3.311 RESID 61 (V): HA 4.156 4.156 4.523 -0.367 RESID 61 (V): C 176.731 176.731 176.527 0.204 RESID 61 (V): CA 59.365 59.365 59.529 -0.164 RESID 61 (V): CB 29.681 29.681 33.279 -3.599 RESID 61 (V): H 8.062 8.062 8.090 -0.028 RESID 62 (K): N 124.862 124.862 122.465 2.397 RESID 62 (K): HA 4.149 4.149 4.215 -0.066 RESID 62 (K): CA 58.246 58.246 60.164 -1.918 RESID 62 (K): CB 27.150 27.150 31.070 -3.920 RESID 62 (K): H 8.736 8.736 8.941 -0.205 RESID 63 (P): HA 4.398 4.398 4.353 0.045 RESID 63 (P): C 174.841 174.841 175.465 -0.624 RESID 63 (P): CA 62.928 62.928 63.520 -0.592 RESID 63 (P): CB 28.227 28.227 29.805 -1.578 RESID 64 (F): N 115.340 115.340 118.497 -3.157 RESID 64 (F): HA 3.634 3.634 4.402 -0.768 RESID 64 (F): C 178.782 178.782 174.410 4.372 RESID 64 (F): CA 57.693 57.693 59.370 -1.677 RESID 64 (F): CB 37.274 37.274 40.037 -2.763 RESID 64 (F): H 6.870 6.870 8.000 -1.130 RESID 65 (E): N 120.356 120.356 120.536 -0.180 RESID 65 (E): HA 3.952 3.952 4.036 -0.084 RESID 65 (E): C 177.209 177.209 178.020 -0.811 RESID 65 (E): CA 57.784 57.784 59.546 -1.762 RESID 65 (E): CB 28.089 28.089 30.187 -2.098 RESID 65 (E): H 8.429 8.429 8.387 0.042 RESID 66 (D): N 117.560 117.560 120.119 -2.559 RESID 66 (D): HA 4.303 4.303 4.265 0.038 RESID 66 (D): C 176.337 176.337 176.336 0.001 RESID 66 (D): CA 54.027 54.027 56.507 -2.480 RESID 66 (D): CB 37.522 37.522 40.721 -3.199 RESID 66 (D): H 8.925 8.925 7.729 1.196 RESID 67 (A): N 117.959 117.959 118.649 -0.690 RESID 67 (A): HA 4.125 4.125 4.409 -0.284 RESID 67 (A): C 174.155 174.155 176.217 -2.062 RESID 67 (A): CA 51.107 51.107 51.197 -0.090 RESID 67 (A): CB 17.222 17.222 17.871 -0.649 RESID 67 (A): H 6.805 6.805 7.004 -0.199 RESID 68 (A): N 120.884 120.884 120.485 0.399 RESID 68 (A): HA 3.673 3.673 4.065 -0.392 RESID 68 (A): C 175.535 175.535 176.641 -1.106 RESID 68 (A): CA 52.324 52.324 52.517 -0.193 RESID 68 (A): CB 15.955 15.955 20.581 -4.626 RESID 68 (A): H 8.836 8.836 6.903 1.933 RESID 69 (F): N 110.173 110.173 111.521 -1.348 RESID 69 (F): HA 4.002 4.002 4.911 -0.909 RESID 69 (F): C 178.751 178.751 175.188 3.563 RESID 69 (F): CA 58.480 58.480 55.955 2.525 RESID 69 (F): CB 34.828 34.828 39.767 -4.939 RESID 69 (F): H 8.087 8.087 6.729 1.358 RESID 70 (K): N 116.963 116.963 120.249 -3.286 RESID 70 (K): HA 4.378 4.378 4.386 -0.008 RESID 70 (K): C 177.534 177.534 176.019 1.515 RESID 70 (K): CA 53.602 53.602 56.843 -3.241 RESID 70 (K): CB 31.105 31.105 32.005 -0.900 RESID 70 (K): H 6.997 6.997 8.100 -1.103 RESID 71 (L): N 118.952 118.952 120.547 -1.595 RESID 71 (L): HA 4.194 4.194 4.545 -0.351 RESID 71 (L): C 176.388 176.388 176.363 0.025 RESID 71 (L): CA 51.970 51.970 53.371 -1.401 RESID 71 (L): CB 39.942 39.942 42.615 -2.673 RESID 71 (L): H 6.933 6.933 7.556 -0.623 RESID 72 (Q): N 121.738 121.738 118.017 3.721 RESID 72 (Q): HA 4.320 4.320 4.425 -0.105 RESID 72 (Q): C 177.973 177.973 176.078 1.895 RESID 72 (Q): CA 51.222 51.222 54.581 -3.359 RESID 72 (Q): CB 26.606 26.606 30.261 -3.655 RESID 72 (Q): H 9.040 9.040 8.185 0.855 RESID 73 (V): N 122.076 122.076 120.378 1.698 RESID 73 (V): HA 2.831 2.831 3.959 -1.128 RESID 73 (V): C 177.702 177.702 176.193 1.509 RESID 73 (V): CA 64.398 64.398 63.811 0.587 RESID 73 (V): CB 27.458 27.458 30.563 -3.105 RESID 73 (V): H 8.759 8.759 8.359 0.400 RESID 74 (G): N 117.298 117.298 115.106 2.192 RESID 74 (G): C 181.597 181.597 173.404 8.193 RESID 74 (G): CA 41.859 41.859 44.383 -2.523 RESID 74 (G): H 8.626 8.626 8.233 0.393 RESID 75 (E): N 122.135 122.135 119.874 2.261 RESID 75 (E): HA 4.136 4.136 4.607 -0.471 RESID 75 (E): C 180.891 180.891 175.153 5.738 RESID 75 (E): CA 53.363 53.363 54.595 -1.232 RESID 75 (E): CB 29.409 29.409 32.283 -2.874 RESID 75 (E): H 7.877 7.877 7.560 0.317 RESID 76 (V): N 121.950 121.950 122.903 -0.953 RESID 76 (V): HA 4.940 4.940 4.372 0.568 RESID 76 (V): C 177.920 177.920 176.086 1.834 RESID 76 (V): CA 56.931 56.931 61.743 -4.812 RESID 76 (V): CB 31.041 31.041 32.913 -1.872 RESID 76 (V): H 7.877 7.877 8.440 -0.563 RESID 77 (S): N 125.434 125.434 122.784 2.650 RESID 77 (S): HA 4.275 4.275 4.486 -0.211 RESID 77 (S): C 181.544 181.544 174.062 7.482 RESID 77 (S): CA 56.028 56.028 58.635 -2.607 RESID 77 (S): CB 62.729 62.729 64.340 -1.611 RESID 77 (S): H 9.611 9.611 8.997 0.614 RESID 78 (E): N 114.680 114.680 117.898 -3.218 RESID 78 (E): HA 4.611 4.611 4.718 -0.107 RESID 78 (E): CA 52.746 52.746 53.318 -0.572 RESID 78 (E): CB 25.504 25.504 29.659 -4.155 RESID 78 (E): H 7.589 7.589 8.594 -1.005 RESID 79 (P): HA 4.730 4.730 4.523 0.207 RESID 79 (P): C 177.642 177.642 175.736 1.906 RESID 79 (P): CA 60.478 60.478 62.816 -2.338 RESID 79 (P): CB 28.300 28.300 30.806 -2.506 RESID 80 (I): N 127.418 127.418 125.201 2.217 RESID 80 (I): HA 4.500 4.500 4.128 0.372 RESID 80 (I): C 179.315 179.315 175.965 3.350 RESID 80 (I): CA 54.708 54.708 59.366 -4.658 RESID 80 (I): CB 37.118 37.118 37.020 0.098 RESID 80 (I): H 9.614 9.614 8.106 1.508 RESID 81 (K): N 129.156 129.156 130.023 -0.867 RESID 81 (K): HA 4.276 4.276 4.143 0.133 RESID 81 (K): C 179.186 179.186 175.526 3.660 RESID 81 (K): CA 52.880 52.880 57.047 -4.167 RESID 81 (K): CB 30.805 30.805 32.447 -1.641 RESID 81 (K): H 8.637 8.637 8.815 -0.178 RESID 82 (S): N 125.346 125.346 121.137 4.209 RESID 82 (S): HA 4.836 4.836 4.778 0.058 RESID 82 (S): C 179.369 179.369 174.189 5.180 RESID 82 (S): CA 53.893 53.893 55.963 -2.070 RESID 82 (S): CB 64.579 64.579 64.909 -0.330 RESID 82 (S): H 9.532 9.532 8.140 1.392 RESID 83 (E): N 118.760 118.760 119.289 -0.529 RESID 83 (E): HA 4.048 4.048 4.000 0.048 RESID 83 (E): C 177.803 177.803 176.691 1.112 RESID 83 (E): CA 55.358 55.358 58.636 -3.278 RESID 83 (E): CB 26.345 26.345 29.184 -2.839 RESID 83 (E): H 9.535 9.535 8.650 0.885 RESID 84 (F): N 118.360 118.360 116.970 1.390 RESID 84 (F): HA 4.528 4.528 4.561 -0.033 RESID 84 (F): C 179.367 179.367 175.645 3.722 RESID 84 (F): CA 55.118 55.118 57.525 -2.407 RESID 84 (F): CB 37.036 37.036 39.608 -2.572 RESID 84 (F): H 8.803 8.803 7.964 0.839 RESID 85 (G): N 107.365 107.365 106.036 1.329 RESID 85 (G): C 184.805 184.805 173.089 11.716 RESID 85 (G): CA 41.678 41.678 44.264 -2.586 RESID 85 (G): H 7.323 7.323 7.214 0.109 RESID 86 (Y): N 119.303 119.303 122.814 -3.511 RESID 86 (Y): HA 4.995 4.995 4.675 0.320 RESID 86 (Y): C 180.178 180.178 175.861 4.317 RESID 86 (Y): CA 54.376 54.376 58.652 -4.276 RESID 86 (Y): CB 38.443 38.443 38.333 0.110 RESID 86 (Y): H 8.990 8.990 8.030 0.960 RESID 87 (H): N 120.588 120.588 123.943 -3.355 RESID 87 (H): HA 5.531 5.531 5.126 0.405 RESID 87 (H): CA 51.473 51.473 56.006 -4.533 RESID 87 (H): CB 28.179 28.179 31.412 -3.233 RESID 87 (H): H 9.791 9.791 8.670 1.121 RESID 88 (I): N 122.986 122.986 127.728 -4.742 RESID 88 (I): HA 4.045 4.045 4.474 -0.429 RESID 88 (I): C 179.375 179.375 175.467 3.908 RESID 88 (I): CA 59.223 59.223 58.878 0.345 RESID 88 (I): CB 37.353 37.353 36.668 0.685 RESID 88 (I): H 9.161 9.161 8.281 0.880 RESID 89 (I): N 128.220 128.220 128.929 -0.709 RESID 89 (I): HA 4.781 4.781 4.367 0.414 RESID 89 (I): C 181.174 181.174 174.999 6.175 RESID 89 (I): CA 57.728 57.728 61.060 -3.332 RESID 89 (I): CB 38.596 38.596 38.712 -0.116 RESID 89 (I): H 8.568 8.568 8.363 0.205 RESID 90 (K): N 125.284 125.284 127.239 -1.955 RESID 90 (K): HA 5.164 5.164 5.090 0.074 RESID 90 (K): C 179.565 179.565 175.184 4.381 RESID 90 (K): CA 51.371 51.371 53.931 -2.560 RESID 90 (K): CB 32.655 32.655 36.066 -3.411 RESID 90 (K): H 8.580 8.580 7.968 0.612 RESID 91 (R): N 126.331 126.331 126.077 0.254 RESID 91 (R): HA 5.017 5.017 4.447 0.570 RESID 91 (R): C 179.376 179.376 175.257 4.119 RESID 91 (R): CA 52.913 52.913 57.238 -4.325 RESID 91 (R): CB 27.562 27.562 30.989 -3.427 RESID 91 (R): H 7.641 7.641 8.093 -0.452 RESID 92 (F): N 127.260 127.260 124.664 2.596 RESID 92 (F): HA 4.506 4.506 4.635 -0.129 RESID 92 (F): C 179.492 179.492 176.497 2.995 RESID 92 (F): CA 56.238 56.238 58.328 -2.091 RESID 92 (F): CB 39.606 39.606 40.772 -1.166 RESID 92 (F): H 9.044 9.044 8.152 0.892 N HA C CA CB H RESID 3 (S): 3.062 -0.170 ----- -2.132 -4.368 0.823 RESID 4 (N): 1.239 -0.237 6.790 -2.182 -3.741 0.008 RESID 5 (K): -0.159 -0.128 4.457 -2.635 -3.417 -0.365 RESID 6 (I): 2.644 0.816 8.891 -2.356 -2.411 -0.067 RESID 7 (K): -1.135 0.283 0.693 -6.359 -1.986 -0.060 RESID 8 (C): -2.383 0.561 9.100 -4.611 -0.431 -1.205 RESID 9 (S): 0.866 0.341 8.698 -3.405 -1.234 0.473 RESID 10 (H): 6.590 1.137 ----- -4.974 2.307 0.836 RESID 11 (I): 0.010 -0.864 8.036 -1.805 -2.381 0.024 RESID 12 (L): -0.396 -0.363 3.389 -3.654 -0.912 -0.398 RESID 13 (V): 1.536 0.207 3.632 -3.571 -2.709 1.070 RESID 14 (S): 0.147 -0.035 4.484 -0.701 -2.787 0.369 RESID 15 (K): -5.392 -0.082 1.922 -3.395 -2.315 0.200 RESID 16 (Q): 3.090 -0.854 -1.217 -2.192 -3.093 -0.360 RESID 17 (S): -1.365 -0.329 1.656 -2.379 -4.445 0.331 RESID 18 (E): 3.826 -0.219 -1.318 -3.013 -3.386 -1.028 RESID 19 (A): 1.303 -0.310 -3.983 -3.007 -4.483 -0.137 RESID 20 (L): -1.803 -0.111 -3.480 -1.903 -3.139 -0.144 RESID 21 (A): 0.288 0.056 -5.559 -2.471 -2.871 -0.731 RESID 22 (I): 1.090 -0.363 -0.687 -1.460 -2.874 -0.052 RESID 23 (M): 3.122 -0.067 -2.284 -3.896 -5.181 0.536 RESID 24 (E): -1.361 -0.138 -4.188 -1.849 -3.263 -0.119 RESID 25 (K): 0.163 -0.104 -3.898 -1.583 -2.777 -0.656 RESID 26 (L): 3.774 -0.300 -3.874 0.900 -2.331 1.149 RESID 27 (K): 2.913 -0.108 -0.963 -1.974 -2.917 0.588 RESID 28 (S): -1.562 0.062 5.686 -2.766 -3.402 -0.605 RESID 29 (G): -0.944 ----- 5.142 -2.605 ----- -0.657 RESID 30 (E): 2.085 -0.125 2.525 -1.439 -3.268 -0.541 RESID 31 (K): 1.368 -0.307 0.458 -1.219 -1.952 0.533 RESID 32 (F): -0.825 -0.598 0.462 -1.564 -1.958 -0.036 RESID 33 (G): -3.524 ----- 3.508 -2.880 ----- 0.214 RESID 34 (K): 0.180 -0.093 -1.191 -2.597 -1.853 -1.877 RESID 35 (L): 1.601 -0.481 -1.873 -1.549 -3.452 -0.039 RESID 36 (A): -2.152 -0.273 -2.505 -2.045 -3.451 0.440 RESID 37 (K): 1.217 -0.416 -1.509 -1.316 -2.744 -0.434 RESID 38 (E): -2.069 -0.364 -1.120 -1.050 -2.889 0.331 RESID 39 (L): -5.412 0.403 -0.252 -4.964 -0.650 0.075 RESID 40 (S): -2.783 0.211 1.535 -4.964 -0.651 0.096 RESID 41 (I): -0.762 0.263 2.061 -2.642 -4.027 1.545 RESID 42 (D): -0.976 0.346 2.053 -4.979 -3.820 -0.381 RESID 43 (S): 0.431 -0.034 2.799 -2.394 -3.415 -0.399 RESID 44 (G): 2.602 ----- 5.901 -1.293 ----- 0.280 RESID 45 (S): -5.792 -0.032 1.657 -2.136 -1.834 -0.730 RESID 46 (A): 7.306 -0.815 -3.212 -0.359 -2.829 0.422 RESID 47 (K): -3.751 -0.140 0.559 -2.275 -3.976 -0.664 RESID 48 (K): 2.253 0.039 2.073 -3.263 -3.255 -0.254 RESID 49 (N): -1.759 -0.047 4.531 -2.091 -4.145 -0.283 RESID 50 (G): 2.336 ----- 7.457 -3.379 ----- -0.254 RESID 51 (N): -0.629 0.012 4.295 0.632 -2.989 -0.888 RESID 52 (L): 7.182 0.026 -1.041 -3.753 -1.095 0.726 RESID 53 (G): 1.373 ----- 8.714 -3.856 ----- 0.615 RESID 54 (Y): -8.126 0.124 -0.152 -3.069 -2.042 -0.253 RESID 55 (F): -3.762 0.039 8.348 -2.861 -3.283 0.531 RESID 56 (T): 1.736 1.218 5.039 -3.137 -1.673 0.082 RESID 57 (K): 0.200 -0.231 -0.114 -1.724 -2.424 0.023 RESID 58 (G): 2.124 ----- 5.255 -2.787 ----- 1.625 RESID 59 (M): 0.197 -0.291 3.026 -0.739 -1.475 -0.368 RESID 60 (M): 0.674 -0.141 3.997 -4.800 -4.184 1.070 RESID 61 (V): -3.311 -0.367 0.204 -0.164 -3.599 -0.028 RESID 62 (K): 2.397 -0.066 ----- -1.918 -3.920 -0.205 RESID 63 (P): ----- 0.045 -0.624 -0.592 -1.578 ----- RESID 64 (F): -3.157 -0.768 4.372 -1.677 -2.763 -1.130 RESID 65 (E): -0.180 -0.084 -0.811 -1.762 -2.098 0.042 RESID 66 (D): -2.559 0.038 0.001 -2.480 -3.199 1.196 RESID 67 (A): -0.690 -0.284 -2.062 -0.090 -0.649 -0.199 RESID 68 (A): 0.399 -0.392 -1.106 -0.193 -4.626 1.933 RESID 69 (F): -1.348 -0.909 3.563 2.525 -4.939 1.358 RESID 70 (K): -3.286 -0.008 1.515 -3.241 -0.900 -1.103 RESID 71 (L): -1.595 -0.351 0.025 -1.401 -2.673 -0.623 RESID 72 (Q): 3.721 -0.105 1.895 -3.359 -3.655 0.855 RESID 73 (V): 1.698 -1.128 1.509 0.587 -3.105 0.400 RESID 74 (G): 2.192 ----- 8.193 -2.523 ----- 0.393 RESID 75 (E): 2.261 -0.471 5.738 -1.232 -2.874 0.317 RESID 76 (V): -0.953 0.568 1.834 -4.812 -1.872 -0.563 RESID 77 (S): 2.650 -0.211 7.482 -2.607 -1.611 0.614 RESID 78 (E): -3.218 -0.107 ----- -0.572 -4.155 -1.005 RESID 79 (P): ----- 0.207 1.906 -2.338 -2.506 ----- RESID 80 (I): 2.217 0.372 3.350 -4.658 0.098 1.508 RESID 81 (K): -0.867 0.133 3.660 -4.167 -1.641 -0.178 RESID 82 (S): 4.209 0.058 5.180 -2.070 -0.330 1.392 RESID 83 (E): -0.529 0.048 1.112 -3.278 -2.839 0.885 RESID 84 (F): 1.390 -0.033 3.722 -2.407 -2.572 0.839 RESID 85 (G): 1.329 ----- 11.716 -2.586 ----- 0.109 RESID 86 (Y): -3.511 0.320 4.317 -4.276 0.110 0.960 RESID 87 (H): -3.355 0.405 ----- -4.533 -3.233 1.121 RESID 88 (I): -4.742 -0.429 3.908 0.345 0.685 0.880 RESID 89 (I): -0.709 0.414 6.175 -3.332 -0.116 0.205 RESID 90 (K): -1.955 0.074 4.381 -2.560 -3.411 0.612 RESID 91 (R): 0.254 0.570 4.119 -4.325 -3.427 -0.452 RESID 92 (F): 2.596 -0.129 2.995 -2.091 -1.166 0.892 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 88 Average Difference: -0.035 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 99 Average Difference: 0.025 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 4.270 ppm Count: 85 Average Difference: -2.267 +/- 3.641 ppm DATA CS_STAT_INFO CA RMS: 2.853 ppm Count: 91 Average Difference: 2.421 +/- 1.519 ppm DATA CS_STAT_INFO CB RMS: 2.882 ppm Count: 83 Average Difference: 2.546 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 88 Average Difference: -0.137 +/- 0.725 ppm