For BMRB entry 17934: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 121.592 -0.814 RESID 13 (K): C 176.476 176.476 175.918 0.558 RESID 13 (K): CA 58.601 58.601 55.883 2.717 RESID 13 (K): CB 32.820 32.820 33.590 -0.770 RESID 13 (K): H 7.984 7.984 8.074 -0.090 RESID 15 (I): HA 3.820 3.820 3.987 -0.167 RESID 15 (I): C 176.376 176.376 175.976 0.400 RESID 15 (I): CA 63.570 63.570 62.882 0.688 RESID 15 (I): CB 39.380 39.380 37.721 1.659 RESID 16 (A): N 121.364 121.364 119.338 2.026 RESID 16 (A): HA 4.438 4.438 4.468 -0.030 RESID 16 (A): C 177.494 177.494 177.615 -0.121 RESID 16 (A): CA 52.976 52.976 52.636 0.340 RESID 16 (A): CB 20.333 20.333 19.652 0.680 RESID 16 (A): H 8.081 8.081 7.800 0.281 RESID 17 (Q): N 118.109 118.109 116.267 1.842 RESID 17 (Q): HA 4.573 4.573 4.562 0.011 RESID 17 (Q): C 173.632 173.632 174.458 -0.826 RESID 17 (Q): CA 54.851 54.851 55.424 -0.573 RESID 17 (Q): CB 30.477 30.477 30.778 -0.301 RESID 17 (Q): H 7.550 7.550 8.103 -0.553 RESID 18 (S): N 112.384 112.384 113.307 -0.923 RESID 18 (S): HA 4.388 4.388 4.684 -0.296 RESID 18 (S): C 173.780 173.780 172.260 1.520 RESID 18 (S): CA 57.664 57.664 57.791 -0.127 RESID 18 (S): CB 65.164 65.164 66.232 -1.068 RESID 18 (S): H 7.666 7.666 8.120 -0.454 RESID 19 (C): N 120.116 120.116 120.070 0.046 RESID 19 (C): HA 4.330 4.330 4.513 -0.183 RESID 19 (C): C 180.387 180.387 173.358 7.029 RESID 19 (C): CA 58.601 58.601 57.722 0.879 RESID 19 (C): CB 30.008 30.008 29.478 0.530 RESID 19 (C): H 8.835 8.835 8.788 0.047 RESID 20 (D): N 124.416 124.416 123.247 1.169 RESID 20 (D): CA 52.976 52.976 53.756 -0.780 RESID 20 (D): CB 42.195 42.195 44.823 -2.628 RESID 20 (D): H 7.847 7.847 7.764 0.083 RESID 21 (Y): N 121.296 121.296 120.764 0.532 RESID 21 (Y): HA 4.730 4.730 4.749 -0.019 RESID 21 (Y): C 175.793 175.793 174.474 1.319 RESID 21 (Y): CA 57.200 57.200 56.489 0.711 RESID 21 (Y): CB 43.240 43.240 43.059 0.181 RESID 21 (Y): H 9.070 9.070 8.747 0.323 RESID 22 (K): N 122.820 122.820 122.588 0.232 RESID 22 (K): HA 5.192 5.192 4.878 0.314 RESID 22 (K): C 175.793 175.793 175.866 -0.073 RESID 22 (K): CA 56.258 56.258 55.807 0.451 RESID 22 (K): CB 33.758 33.758 31.756 2.002 RESID 22 (K): H 8.711 8.711 8.689 0.022 RESID 23 (A): N 123.073 123.073 127.923 -4.850 RESID 23 (A): HA 4.730 4.730 4.253 0.477 RESID 23 (A): C 174.515 174.515 175.528 -1.013 RESID 23 (A): CA 51.570 51.570 50.212 1.358 RESID 23 (A): CB 21.628 21.628 21.930 -0.302 RESID 23 (A): H 8.727 8.727 8.729 -0.002 RESID 24 (A): N 122.486 122.486 123.355 -0.869 RESID 24 (A): HA 5.181 5.181 4.403 0.778 RESID 24 (A): C 176.835 176.835 175.969 0.866 RESID 24 (A): CA 51.570 51.570 51.080 0.490 RESID 24 (A): CB 20.120 20.120 19.868 0.252 RESID 24 (A): H 8.675 8.675 8.026 0.649 RESID 25 (Y): N 122.698 122.698 125.511 -2.813 RESID 25 (Y): HA 5.010 5.010 4.608 0.402 RESID 25 (Y): CA 54.340 54.340 58.860 -4.520 RESID 25 (Y): CB 39.850 39.850 38.715 1.135 RESID 25 (Y): H 8.270 8.270 8.420 -0.150 RESID 26 (L): N 127.997 127.997 129.265 -1.268 RESID 26 (L): HA 3.920 3.920 4.131 -0.211 RESID 26 (L): C 175.983 175.983 176.400 -0.417 RESID 26 (L): CA 56.726 56.726 55.989 0.738 RESID 26 (L): CB 41.070 41.070 43.197 -2.127 RESID 26 (L): H 8.700 8.700 7.749 0.951 RESID 27 (G): N 102.901 102.901 101.144 1.757 RESID 27 (G): C 176.219 176.219 171.042 5.177 RESID 27 (G): CA 43.601 43.601 44.743 -1.142 RESID 27 (G): H 5.891 5.891 7.424 -1.533 RESID 28 (S): N 111.551 111.551 114.271 -2.720 RESID 28 (S): HA 5.785 5.785 5.017 0.768 RESID 28 (S): CA 56.258 56.258 57.611 -1.353 RESID 28 (S): CB 65.632 65.632 65.981 -0.349 RESID 28 (S): H 7.981 7.981 8.233 -0.252 RESID 29 (M): N 119.493 119.493 123.629 -4.136 RESID 29 (M): HA 4.725 4.725 4.637 0.088 RESID 29 (M): C 174.143 174.143 174.551 -0.408 RESID 29 (M): CA 54.036 54.036 54.120 -0.084 RESID 29 (M): CB 37.268 37.268 36.798 0.470 RESID 29 (M): H 8.704 8.704 8.816 -0.112 RESID 30 (L): N 128.150 128.150 124.555 3.595 RESID 30 (L): HA 3.785 3.785 3.906 -0.121 RESID 30 (L): C 175.857 175.857 174.910 0.947 RESID 30 (L): CA 56.250 56.250 54.690 1.560 RESID 30 (L): CB 42.660 42.660 42.111 0.549 RESID 30 (L): H 8.630 8.630 8.368 0.262 RESID 31 (I): N 127.723 127.723 127.764 -0.041 RESID 31 (I): HA 4.190 4.190 4.216 -0.026 RESID 31 (I): C 174.881 174.881 174.600 0.281 RESID 31 (I): CA 57.660 57.660 58.666 -1.006 RESID 31 (I): CB 37.110 37.110 36.849 0.261 RESID 31 (I): H 8.560 8.560 8.471 0.089 RESID 32 (K): HA 4.055 4.055 3.808 0.247 RESID 32 (K): C 176.272 176.272 176.250 0.022 RESID 32 (K): CA 58.601 58.601 55.535 3.066 RESID 32 (K): CB 32.820 32.820 32.811 0.009 RESID 33 (E): N 118.638 118.638 117.677 0.961 RESID 33 (E): HA 4.388 4.388 3.796 0.592 RESID 33 (E): C 173.962 173.962 175.167 -1.205 RESID 33 (E): CA 54.851 54.851 56.956 -2.105 RESID 33 (E): CB 30.945 30.945 28.658 2.287 RESID 33 (E): H 7.723 7.723 7.838 -0.115 RESID 34 (L): N 126.535 126.535 119.745 6.790 RESID 34 (L): HA 3.945 3.945 4.399 -0.454 RESID 34 (L): C 176.870 176.870 176.305 0.565 RESID 34 (L): CA 54.850 54.850 54.204 0.646 RESID 34 (L): CB 41.720 41.720 42.940 -1.220 RESID 34 (L): H 8.446 8.446 7.588 0.858 RESID 35 (R): N 128.447 128.447 124.195 4.252 RESID 35 (R): HA 4.555 4.555 4.534 0.021 RESID 35 (R): C 176.110 176.110 175.045 1.065 RESID 35 (R): CA 54.851 54.851 55.450 -0.599 RESID 35 (R): CB 30.477 30.477 30.329 0.148 RESID 35 (R): H 8.680 8.680 8.462 0.218 RESID 36 (G): N 107.406 107.406 112.007 -4.601 RESID 36 (G): CA 45.906 45.906 44.970 0.936 RESID 36 (G): H 7.182 7.182 7.771 -0.589 RESID 37 (T): HA 4.060 4.060 4.112 -0.052 RESID 37 (T): C 176.634 176.634 175.855 0.779 RESID 37 (T): CA 65.632 65.632 63.478 2.154 RESID 37 (T): CB 68.445 68.445 68.593 -0.148 RESID 38 (E): N 122.251 122.251 120.976 1.275 RESID 38 (E): HA 4.126 4.126 3.958 0.168 RESID 38 (E): C 179.981 179.981 178.127 1.854 RESID 38 (E): CA 60.008 60.008 59.773 0.235 RESID 38 (E): CB 29.539 29.539 29.350 0.189 RESID 38 (E): H 8.450 8.450 8.882 -0.432 RESID 39 (S): N 115.966 115.966 113.829 2.137 RESID 39 (S): C 175.991 175.991 176.689 -0.698 RESID 39 (S): CA 62.820 62.820 61.870 0.950 RESID 39 (S): H 7.522 7.522 7.752 -0.230 RESID 40 (T): HA 4.049 4.049 3.892 0.157 RESID 40 (T): C 175.972 175.972 177.027 -1.055 RESID 40 (T): CA 66.101 66.101 65.144 0.957 RESID 40 (T): CB 67.976 67.976 68.146 -0.170 RESID 41 (Q): N 120.354 120.354 120.148 0.206 RESID 41 (Q): HA 3.759 3.759 4.065 -0.306 RESID 41 (Q): C 178.483 178.483 178.013 0.470 RESID 41 (Q): CA 60.476 60.476 58.521 1.955 RESID 41 (Q): CB 28.133 28.133 28.517 -0.385 RESID 41 (Q): H 8.271 8.271 8.284 -0.013 RESID 42 (D): N 120.757 120.757 121.443 -0.686 RESID 42 (D): HA 4.359 4.359 4.444 -0.085 RESID 42 (D): C 177.480 177.480 177.981 -0.501 RESID 42 (D): CA 57.664 57.664 56.935 0.729 RESID 42 (D): CB 42.195 42.195 40.789 1.406 RESID 42 (D): H 7.954 7.954 8.086 -0.132 RESID 43 (A): N 120.587 120.587 122.023 -1.436 RESID 43 (A): HA 3.990 3.990 4.187 -0.197 RESID 43 (A): C 179.767 179.767 179.518 0.249 RESID 43 (A): CA 55.320 55.320 55.059 0.261 RESID 43 (A): CB 19.230 19.230 18.343 0.887 RESID 43 (A): H 7.842 7.842 8.473 -0.631 RESID 44 (C): N 115.428 115.428 117.931 -2.503 RESID 44 (C): HA 3.895 3.895 3.878 0.017 RESID 44 (C): C 176.076 176.076 176.495 -0.419 RESID 44 (C): CA 64.695 64.695 63.740 0.955 RESID 44 (C): CB 27.664 27.664 27.793 -0.129 RESID 44 (C): H 7.900 7.900 8.444 -0.544 RESID 45 (A): N 120.487 120.487 122.225 -1.738 RESID 45 (A): HA 4.000 4.000 3.916 0.084 RESID 45 (A): C 173.506 173.506 178.692 -5.186 RESID 45 (A): CA 55.320 55.320 55.208 0.112 RESID 45 (A): CB 17.940 17.940 17.994 -0.054 RESID 45 (A): H 7.250 7.250 7.872 -0.622 RESID 46 (K): N 119.267 119.267 119.255 0.012 RESID 46 (K): HA 3.947 3.947 3.892 0.055 RESID 46 (K): C 179.561 179.561 178.552 1.009 RESID 46 (K): H 8.102 8.102 8.166 -0.064 RESID 47 (M): N 118.009 118.009 118.758 -0.749 RESID 47 (M): HA 4.214 4.214 4.062 0.152 RESID 47 (M): C 179.526 179.526 177.856 1.670 RESID 47 (M): CA 57.195 57.195 58.680 -1.485 RESID 47 (M): CB 30.945 30.945 32.563 -1.618 RESID 47 (M): H 8.585 8.585 8.304 0.281 RESID 48 (R): N 119.962 119.962 119.768 0.194 RESID 48 (R): HA 3.856 3.856 3.848 0.008 RESID 48 (R): C 178.875 178.875 178.463 0.412 RESID 48 (R): CA 60.945 60.945 59.436 1.509 RESID 48 (R): CB 30.477 30.477 29.747 0.730 RESID 48 (R): H 8.190 8.190 8.314 -0.124 RESID 49 (A): N 120.640 120.640 121.215 -0.575 RESID 49 (A): HA 3.743 3.743 4.172 -0.429 RESID 49 (A): C 180.169 180.169 179.298 0.871 RESID 49 (A): CA 54.851 54.851 54.489 0.362 RESID 49 (A): CB 17.821 17.821 18.833 -1.012 RESID 49 (A): H 7.671 7.671 8.238 -0.567 RESID 50 (N): N 116.063 116.063 117.148 -1.085 RESID 50 (N): HA 4.474 4.474 4.424 0.050 RESID 50 (N): C 177.084 177.084 177.106 -0.022 RESID 50 (N): CA 55.789 55.789 55.605 0.184 RESID 50 (N): CB 38.914 38.914 37.966 0.948 RESID 50 (N): H 7.893 7.893 8.363 -0.470 RESID 51 (C): N 116.884 116.884 117.828 -0.944 RESID 51 (C): HA 4.306 4.306 4.245 0.061 RESID 51 (C): C 175.002 175.002 176.564 -1.562 RESID 51 (C): CA 61.414 61.414 61.301 0.113 RESID 51 (C): CB 27.664 27.664 27.941 -0.277 RESID 51 (C): H 7.770 7.770 8.667 -0.897 RESID 52 (Q): N 117.831 117.831 119.289 -1.458 RESID 52 (Q): HA 4.228 4.228 4.014 0.214 RESID 52 (Q): CA 56.726 56.726 58.321 -1.595 RESID 52 (Q): CB 29.070 29.070 28.480 0.590 RESID 52 (Q): H 7.796 7.796 8.049 -0.253 RESID 53 (K): N 118.841 118.841 117.947 0.894 RESID 53 (K): CA 57.195 57.195 57.962 -0.768 RESID 53 (K): CB 33.289 33.289 32.737 0.552 RESID 53 (K): H 7.686 7.686 7.515 0.171 RESID 55 (T): HA 4.304 4.304 4.005 0.299 RESID 55 (T): CA 63.757 63.757 64.933 -1.176 RESID 55 (T): CB 68.914 68.914 68.875 0.039 RESID 56 (E): N 120.861 120.861 119.146 1.715 RESID 56 (E): HA 4.147 4.147 4.153 -0.006 RESID 56 (E): C 177.656 177.656 177.588 0.068 RESID 56 (E): CA 58.133 58.133 58.807 -0.674 RESID 56 (E): CB 30.008 30.008 28.952 1.056 RESID 56 (E): H 8.311 8.311 8.572 -0.261 RESID 57 (Q): N 118.397 118.397 117.079 1.318 RESID 57 (Q): HA 4.142 4.142 4.244 -0.102 RESID 57 (Q): C 177.275 177.275 177.739 -0.464 RESID 57 (Q): CA 57.664 57.664 57.325 0.339 RESID 57 (Q): CB 29.070 29.070 29.304 -0.234 RESID 57 (Q): H 7.899 7.899 8.118 -0.219 RESID 58 (M): N 118.897 118.897 117.261 1.636 RESID 58 (M): HA 4.350 4.350 4.327 0.023 RESID 58 (M): C 177.172 177.172 176.257 0.915 RESID 58 (M): CA 56.726 56.726 58.137 -1.411 RESID 58 (M): CB 32.196 32.196 33.961 -1.765 RESID 58 (M): H 8.036 8.036 7.480 0.556 RESID 59 (K): N 119.779 119.779 118.830 0.949 RESID 59 (K): HA 4.231 4.231 4.469 -0.238 RESID 59 (K): C 176.676 176.676 175.413 1.263 RESID 59 (K): CA 57.195 57.195 55.925 1.270 RESID 59 (K): CB 32.820 32.820 33.268 -0.448 RESID 59 (K): H 7.901 7.901 8.001 -0.100 RESID 60 (K): N 119.993 119.993 119.075 0.918 RESID 60 (K): HA 4.335 4.335 3.985 0.350 RESID 60 (K): C 176.336 176.336 175.273 1.063 RESID 60 (K): CA 56.258 56.258 56.982 -0.724 RESID 60 (K): CB 32.820 32.820 31.408 1.412 RESID 60 (K): H 7.877 7.877 8.651 -0.774 RESID 61 (V): N 122.649 122.649 116.594 6.055 RESID 61 (V): HA 4.380 4.380 4.591 -0.211 RESID 61 (V): C 174.210 174.210 174.455 -0.245 RESID 61 (V): CA 60.000 60.000 59.549 0.451 RESID 61 (V): CB 32.350 32.350 32.838 -0.488 RESID 61 (V): H 7.708 7.708 8.007 -0.299 RESID 62 (P): HA 4.663 4.663 4.712 -0.049 RESID 62 (P): C 176.656 176.656 176.616 0.040 RESID 62 (P): CA 62.820 62.820 62.679 0.141 RESID 62 (P): CB 31.883 31.883 32.510 -0.627 RESID 63 (T): N 117.155 117.155 118.624 -1.469 RESID 63 (T): HA 4.830 4.830 4.616 0.214 RESID 63 (T): C 174.682 174.682 173.868 0.814 RESID 63 (T): CA 62.820 62.820 63.242 -0.423 RESID 63 (T): CB 69.382 69.382 70.104 -0.722 RESID 63 (T): H 8.303 8.303 8.620 -0.317 RESID 64 (I): N 121.004 121.004 120.448 0.556 RESID 64 (I): CA 58.600 58.600 59.774 -1.174 RESID 64 (I): CB 42.690 42.690 42.266 0.424 RESID 64 (I): H 9.348 9.348 8.885 0.463 RESID 65 (I): HA 4.740 4.740 4.126 0.614 RESID 65 (I): C 175.378 175.378 174.605 0.773 RESID 65 (I): CA 60.080 60.080 61.595 -1.515 RESID 65 (I): CB 38.750 38.750 36.940 1.810 RESID 66 (L): N 110.343 110.343 129.834 -19.491 RESID 66 (L): HA 4.850 4.850 4.809 0.041 RESID 66 (L): C 174.982 174.982 175.505 -0.523 RESID 66 (L): CA 53.910 53.910 54.108 -0.198 RESID 66 (L): CB 44.230 44.230 43.072 1.158 RESID 66 (L): H 9.610 9.610 9.173 0.437 RESID 67 (S): N 120.990 120.990 120.329 0.661 RESID 67 (S): HA 5.405 5.405 5.179 0.226 RESID 67 (S): C 174.405 174.405 173.032 1.373 RESID 67 (S): CA 57.195 57.195 57.011 0.184 RESID 67 (S): CB 64.695 64.695 64.782 -0.087 RESID 67 (S): H 9.260 9.260 9.124 0.136 RESID 68 (V): N 128.176 128.176 127.350 0.826 RESID 68 (V): HA 4.493 4.493 4.507 -0.014 RESID 68 (V): C 173.891 173.891 173.280 0.611 RESID 68 (V): CA 62.350 62.350 60.667 1.683 RESID 68 (V): CB 33.750 33.750 33.776 -0.026 RESID 68 (V): H 9.225 9.225 9.058 0.167 RESID 69 (S): N 121.697 121.697 123.374 -1.677 RESID 69 (S): HA 4.837 4.837 4.910 -0.073 RESID 69 (S): C 173.188 173.188 174.643 -1.455 RESID 69 (S): CA 57.195 57.195 55.803 1.392 RESID 69 (S): CB 67.976 67.976 65.798 2.178 RESID 69 (S): H 8.869 8.869 8.795 0.074 RESID 70 (A): N 118.689 118.689 126.123 -7.434 RESID 70 (A): HA 4.150 4.150 4.233 -0.083 RESID 70 (A): C 176.714 176.714 177.967 -1.253 RESID 70 (A): CA 53.910 53.910 53.934 -0.024 RESID 70 (A): CB 18.600 18.600 18.517 0.083 RESID 70 (A): H 8.810 8.810 9.037 -0.227 RESID 71 (K): N 112.633 112.633 116.967 -4.334 RESID 71 (K): HA 4.275 4.275 4.416 -0.141 RESID 71 (K): C 177.033 177.033 176.098 0.935 RESID 71 (K): CA 57.195 57.195 55.724 1.471 RESID 71 (K): CB 33.289 33.289 33.563 -0.274 RESID 71 (K): H 7.830 7.830 7.684 0.146 RESID 72 (G): N 108.432 108.432 106.577 1.855 RESID 72 (G): CA 45.476 45.476 45.013 0.463 RESID 72 (G): H 7.685 7.685 7.685 0.000 RESID 73 (V): N 120.414 120.414 117.006 3.408 RESID 73 (V): HA 5.000 5.000 4.794 0.206 RESID 73 (V): CA 60.470 60.470 59.032 1.438 RESID 73 (V): CB 35.630 35.630 35.205 0.425 RESID 73 (V): H 8.620 8.620 8.041 0.579 RESID 74 (K): N 125.257 125.257 122.957 2.300 RESID 74 (K): HA 5.016 5.016 4.458 0.558 RESID 74 (K): CA 54.383 54.383 53.794 0.590 RESID 74 (K): CB 36.570 36.570 36.021 0.549 RESID 74 (K): H 8.783 8.783 8.039 0.744 RESID 75 (F): N 119.414 119.414 118.300 1.114 RESID 75 (F): HA 5.700 5.700 5.601 0.099 RESID 75 (F): CA 53.920 53.920 56.225 -2.305 RESID 75 (F): CB 40.610 40.610 41.142 -0.532 RESID 75 (F): H 8.432 8.432 8.812 -0.380 RESID 76 (I): N 121.430 121.430 122.014 -0.584 RESID 76 (I): HA 4.840 4.840 4.871 -0.031 RESID 76 (I): C 175.249 175.249 174.352 0.897 RESID 76 (I): CA 59.070 59.070 59.795 -0.725 RESID 76 (I): CB 41.220 41.220 41.895 -0.675 RESID 76 (I): H 8.960 8.960 8.477 0.483 RESID 77 (D): N 125.744 125.744 123.478 2.266 RESID 77 (D): HA 4.563 4.563 4.970 -0.407 RESID 77 (D): C 177.569 177.569 175.616 1.953 RESID 77 (D): CA 55.789 55.789 53.532 2.257 RESID 77 (D): CB 43.601 43.601 43.753 -0.152 RESID 77 (D): H 8.750 8.750 8.803 -0.053 RESID 78 (A): N 128.632 128.632 128.443 0.189 RESID 78 (A): HA 3.970 3.970 4.236 -0.266 RESID 78 (A): C 178.052 178.052 178.276 -0.224 RESID 78 (A): CA 54.830 54.830 54.456 0.374 RESID 78 (A): CB 18.793 18.793 18.891 -0.098 RESID 78 (A): H 8.700 8.700 8.844 -0.144 RESID 79 (T): N 113.087 113.087 113.423 -0.336 RESID 79 (T): HA 4.194 4.194 4.339 -0.145 RESID 79 (T): C 175.587 175.587 175.734 -0.147 RESID 79 (T): CA 64.695 64.695 64.938 -0.242 RESID 79 (T): CB 69.382 69.382 69.176 0.206 RESID 79 (T): H 8.779 8.779 8.063 0.716 RESID 80 (N): N 118.434 118.434 116.455 1.979 RESID 80 (N): HA 4.737 4.737 4.720 0.017 RESID 80 (N): CA 53.445 53.445 53.300 0.145 RESID 80 (N): CB 39.383 39.383 38.833 0.550 RESID 80 (N): H 8.584 8.584 7.888 0.696 RESID 81 (K): N 112.429 112.429 114.592 -2.163 RESID 81 (K): C 174.909 174.909 175.277 -0.368 RESID 81 (K): CA 57.664 57.664 57.657 0.007 RESID 81 (K): CB 28.602 28.602 29.967 -1.365 RESID 81 (K): H 7.966 7.966 8.316 -0.350 RESID 82 (N): N 116.806 116.806 115.933 0.873 RESID 82 (N): HA 4.590 4.590 4.757 -0.167 RESID 82 (N): C 174.999 174.999 173.767 1.232 RESID 82 (N): CA 52.976 52.976 51.824 1.152 RESID 82 (N): CB 38.445 38.445 41.156 -2.711 RESID 82 (N): H 8.455 8.455 7.572 0.883 RESID 83 (I): N 122.447 122.447 119.867 2.580 RESID 83 (I): HA 4.030 4.030 4.340 -0.310 RESID 83 (I): C 176.572 176.572 175.431 1.141 RESID 83 (I): CA 62.350 62.350 60.058 2.292 RESID 83 (I): CB 37.970 37.970 36.804 1.166 RESID 83 (I): H 8.650 8.650 8.358 0.292 RESID 84 (I): N 129.339 129.339 128.091 1.248 RESID 84 (I): HA 3.920 3.920 3.961 -0.041 RESID 84 (I): C 175.873 175.873 175.787 0.086 RESID 84 (I): CA 62.810 62.810 63.868 -1.058 RESID 84 (I): CB 38.840 38.840 39.054 -0.214 RESID 84 (I): H 8.930 8.930 8.850 0.080 RESID 85 (A): N 118.867 118.867 120.043 -1.176 RESID 85 (A): C 174.100 174.100 174.401 -0.301 RESID 85 (A): CA 51.570 51.570 52.382 -0.812 RESID 85 (A): H 7.048 7.048 8.010 -0.962 RESID 87 (H): HA 5.154 5.154 4.966 0.188 RESID 87 (H): C 174.986 174.986 174.655 0.331 RESID 87 (H): CB 34.350 34.350 32.333 2.017 RESID 88 (E): N 125.372 125.372 120.855 4.517 RESID 88 (E): HA 4.521 4.521 4.244 0.277 RESID 88 (E): C 179.047 179.047 176.959 2.088 RESID 88 (E): CA 56.726 56.726 56.575 0.151 RESID 88 (E): CB 30.477 30.477 30.050 0.426 RESID 88 (E): H 9.106 9.106 8.729 0.377 RESID 89 (I): N 124.132 124.132 121.620 2.512 RESID 89 (I): HA 4.019 4.019 3.913 0.106 RESID 89 (I): C 176.095 176.095 177.271 -1.176 RESID 89 (I): CA 62.351 62.351 64.117 -1.766 RESID 89 (I): CB 38.914 38.914 38.187 0.727 RESID 89 (I): H 8.055 8.055 8.797 -0.742 RESID 90 (R): N 116.949 116.949 115.472 1.477 RESID 90 (R): HA 4.338 4.338 4.301 0.037 RESID 90 (R): C 176.578 176.578 176.584 -0.006 RESID 90 (R): CA 57.664 57.664 58.114 -0.450 RESID 90 (R): CB 29.070 29.070 29.026 0.044 RESID 90 (R): H 8.045 8.045 8.493 -0.448 RESID 91 (N): N 116.320 116.320 116.963 -0.643 RESID 91 (N): HA 5.153 5.153 4.670 0.483 RESID 91 (N): C 174.595 174.595 175.704 -1.109 RESID 91 (N): CA 52.508 52.508 54.550 -2.042 RESID 91 (N): CB 39.852 39.852 39.928 -0.076 RESID 91 (N): H 8.067 8.067 7.770 0.297 RESID 92 (I): N 122.441 122.441 120.824 1.617 RESID 92 (I): HA 5.073 5.073 3.883 1.190 RESID 92 (I): C 175.229 175.229 175.329 -0.100 RESID 92 (I): CA 61.880 61.880 63.061 -1.181 RESID 92 (I): CB 39.850 39.850 37.561 2.289 RESID 92 (I): H 7.483 7.483 7.819 -0.336 RESID 93 (S): N 120.329 120.329 123.285 -2.956 RESID 93 (S): HA 4.684 4.684 4.242 0.442 RESID 93 (S): C 180.744 180.744 174.080 6.664 RESID 93 (S): CA 57.664 57.664 59.762 -2.098 RESID 93 (S): CB 66.570 66.570 64.534 2.035 RESID 93 (S): H 9.545 9.545 8.202 1.343 RESID 94 (C): N 110.900 110.900 118.328 -7.428 RESID 94 (C): HA 3.812 3.812 4.543 -0.731 RESID 94 (C): C 173.973 173.973 172.758 1.215 RESID 94 (C): CA 59.539 59.539 58.268 1.271 RESID 94 (C): CB 26.258 26.258 31.380 -5.122 RESID 94 (C): H 8.858 8.858 7.686 1.172 RESID 95 (A): N 121.379 121.379 123.080 -1.701 RESID 95 (A): HA 4.430 4.430 4.603 -0.173 RESID 95 (A): C 178.098 178.098 175.075 3.023 RESID 95 (A): CA 52.650 52.650 51.749 0.901 RESID 95 (A): CB 19.300 19.300 21.507 -2.207 RESID 95 (A): H 8.360 8.360 8.338 0.022 RESID 96 (A): N 122.576 122.576 124.928 -2.352 RESID 96 (A): HA 4.680 4.680 4.715 -0.035 RESID 96 (A): C 175.716 175.716 175.002 0.714 RESID 96 (A): CA 52.440 52.440 51.154 1.286 RESID 96 (A): CB 22.700 22.700 22.396 0.304 RESID 96 (A): H 9.080 9.080 8.483 0.597 RESID 97 (Q): N 116.903 116.903 119.761 -2.858 RESID 97 (Q): HA 4.930 4.930 4.693 0.237 RESID 97 (Q): C 175.270 175.270 173.403 1.867 RESID 97 (Q): CA 54.851 54.851 54.140 0.711 RESID 97 (Q): CB 33.758 33.758 32.187 1.571 RESID 97 (Q): H 8.369 8.369 8.185 0.184 RESID 98 (D): N 124.971 124.971 122.061 2.910 RESID 98 (D): C 175.217 175.217 176.213 -0.996 RESID 98 (D): CA 52.039 52.039 52.223 -0.184 RESID 98 (D): CB 42.195 42.195 41.589 0.606 RESID 98 (D): H 8.395 8.395 8.222 0.173 RESID 99 (P): HA 4.234 4.234 4.377 -0.143 RESID 99 (P): C 178.433 178.433 177.367 1.066 RESID 99 (P): CA 64.695 64.695 64.819 -0.124 RESID 99 (P): CB 32.352 32.352 32.172 0.180 RESID 100 (E): N 116.223 116.223 118.960 -2.737 RESID 100 (E): HA 4.220 4.220 4.150 0.070 RESID 100 (E): C 176.678 176.678 175.632 1.046 RESID 100 (E): CA 56.726 56.726 58.290 -1.564 RESID 100 (E): CB 30.945 30.945 28.661 2.284 RESID 100 (E): H 8.643 8.643 8.771 -0.128 RESID 101 (D): N 119.053 119.053 118.693 0.360 RESID 101 (D): HA 4.543 4.543 4.847 -0.304 RESID 101 (D): C 174.771 174.771 176.471 -1.700 RESID 101 (D): CA 53.914 53.914 52.554 1.360 RESID 101 (D): CB 40.789 40.789 40.021 0.768 RESID 101 (D): H 7.597 7.597 7.998 -0.401 RESID 102 (L): N 123.986 123.986 120.816 3.170 RESID 102 (L): HA 4.390 4.390 4.180 0.210 RESID 102 (L): C 177.141 177.141 178.200 -1.059 RESID 102 (L): CA 57.660 57.660 57.697 -0.037 RESID 102 (L): CB 42.660 42.660 41.314 1.346 RESID 102 (L): H 8.534 8.534 7.691 0.843 RESID 103 (S): N 112.339 112.339 112.551 -0.212 RESID 103 (S): HA 4.290 4.290 4.236 0.054 RESID 103 (S): C 174.106 174.106 175.147 -1.041 RESID 103 (S): CA 60.945 60.945 60.846 0.099 RESID 103 (S): CB 63.757 63.757 63.453 0.304 RESID 103 (S): H 7.867 7.867 8.261 -0.394 RESID 104 (T): N 123.070 123.070 116.886 6.184 RESID 104 (T): HA 5.373 5.373 4.586 0.787 RESID 104 (T): C 180.693 180.693 173.154 7.539 RESID 104 (T): CA 63.289 63.289 61.813 1.476 RESID 104 (T): CB 69.382 69.382 69.184 0.198 RESID 104 (T): H 8.830 8.830 8.003 0.827 RESID 105 (F): N 122.582 122.582 123.538 -0.956 RESID 105 (F): HA 5.470 5.470 4.916 0.554 RESID 105 (F): C 179.211 179.211 172.087 7.124 RESID 105 (F): CA 55.320 55.320 55.479 -0.159 RESID 105 (F): CB 41.790 41.790 42.006 -0.216 RESID 105 (F): H 9.170 9.170 8.624 0.546 RESID 106 (A): N 119.567 119.567 122.161 -2.594 RESID 106 (A): C 175.603 175.603 175.353 0.250 RESID 106 (A): H 8.770 8.770 9.027 -0.257 RESID 107 (Y): N 109.933 109.933 119.100 -9.167 RESID 107 (Y): HA 4.920 4.920 5.064 -0.144 RESID 107 (Y): C 180.426 180.426 172.825 7.601 RESID 107 (Y): CA 57.080 57.080 54.804 2.276 RESID 107 (Y): CB 40.789 40.789 41.221 -0.432 RESID 107 (Y): H 7.950 7.950 8.674 -0.724 RESID 108 (I): N 120.613 120.613 121.989 -1.376 RESID 108 (I): HA 5.370 5.370 4.366 1.004 RESID 108 (I): C 176.212 176.212 175.665 0.547 RESID 108 (I): CA 59.540 59.540 61.017 -1.478 RESID 108 (I): CB 39.380 39.380 39.626 -0.246 RESID 108 (I): H 8.869 8.869 8.262 0.607 RESID 109 (T): N 116.505 116.505 121.475 -4.970 RESID 109 (T): HA 5.669 5.669 4.589 1.080 RESID 109 (T): C 173.505 173.505 173.192 0.313 RESID 109 (T): CA 59.070 59.070 60.277 -1.207 RESID 109 (T): H 9.489 9.489 7.998 1.491 RESID 110 (K): N 122.960 122.960 120.577 2.383 RESID 110 (K): HA 4.460 4.460 4.005 0.456 RESID 110 (K): C 175.937 175.937 176.284 -0.347 RESID 110 (K): CA 55.789 55.789 56.302 -0.513 RESID 110 (K): CB 34.227 34.227 32.823 1.404 RESID 110 (K): H 7.831 7.831 8.383 -0.552 RESID 111 (D): N 127.409 127.409 122.749 4.660 RESID 111 (D): HA 4.781 4.781 4.033 0.748 RESID 111 (D): C 176.396 176.396 177.573 -1.177 RESID 111 (D): CA 53.914 53.914 53.879 0.035 RESID 111 (D): CB 43.133 43.133 41.467 1.667 RESID 111 (D): H 8.769 8.769 7.755 1.014 RESID 112 (L): N 125.913 125.913 121.939 3.974 RESID 112 (L): HA 4.150 4.150 4.136 0.014 RESID 112 (L): C 178.553 178.553 177.433 1.120 RESID 112 (L): CA 57.190 57.190 57.268 -0.078 RESID 112 (L): CB 41.790 41.790 42.446 -0.656 RESID 112 (L): H 8.593 8.593 8.495 0.098 RESID 113 (K): N 117.189 117.189 116.418 0.771 RESID 113 (K): HA 4.262 4.262 4.255 0.007 RESID 113 (K): C 177.180 177.180 175.592 1.588 RESID 113 (K): CA 58.133 58.133 56.436 1.697 RESID 113 (K): CB 32.820 32.820 32.822 -0.002 RESID 113 (K): H 8.207 8.207 7.851 0.356 RESID 114 (S): N 112.492 112.492 110.482 2.010 RESID 114 (S): CA 58.601 58.601 58.679 -0.078 RESID 114 (S): CB 65.164 65.164 61.323 3.841 RESID 114 (S): H 7.755 7.755 7.567 0.188 RESID 115 (N): HA 4.389 4.389 4.540 -0.151 RESID 115 (N): C 174.203 174.203 175.241 -1.038 RESID 115 (N): CA 54.383 54.383 54.962 -0.580 RESID 115 (N): CB 37.977 37.977 39.566 -1.589 RESID 116 (H): N 116.822 116.822 115.022 1.800 RESID 116 (H): HA 4.930 4.930 4.872 0.058 RESID 116 (H): C 173.898 173.898 174.412 -0.514 RESID 116 (H): CA 54.910 54.910 55.094 -0.184 RESID 116 (H): CB 32.650 32.650 32.895 -0.245 RESID 116 (H): H 7.690 7.690 8.115 -0.425 RESID 117 (H): N 118.253 118.253 119.623 -1.370 RESID 117 (H): HA 5.320 5.320 4.516 0.804 RESID 117 (H): C 173.695 173.695 174.900 -1.205 RESID 117 (H): CA 56.350 56.350 57.543 -1.193 RESID 117 (H): CB 32.350 32.350 29.608 2.742 RESID 117 (H): H 8.340 8.340 9.008 -0.668 RESID 118 (Y): N 118.301 118.301 124.033 -5.732 RESID 118 (Y): HA 5.010 5.010 4.689 0.321 RESID 118 (Y): C 173.530 173.530 174.474 -0.944 RESID 118 (Y): CA 56.730 56.730 57.260 -0.529 RESID 118 (Y): CB 43.240 43.240 41.737 1.503 RESID 118 (Y): H 9.080 9.080 8.662 0.418 RESID 119 (C): N 121.015 121.015 119.705 1.310 RESID 119 (C): HA 5.063 5.063 4.570 0.493 RESID 119 (C): C 180.664 180.664 172.841 7.823 RESID 119 (C): CA 56.726 56.726 56.659 0.067 RESID 119 (C): CB 29.539 29.539 28.889 0.650 RESID 119 (C): H 9.120 9.120 8.748 0.372 RESID 120 (H): N 110.134 110.134 126.912 -16.778 RESID 120 (H): HA 4.699 4.699 4.484 0.215 RESID 120 (H): C 180.776 180.776 173.088 7.688 RESID 120 (H): CA 55.320 55.320 54.084 1.236 RESID 120 (H): CB 32.352 32.352 32.337 0.015 RESID 120 (H): H 8.482 8.482 8.576 -0.094 RESID 121 (V): N 120.855 120.855 121.971 -1.116 RESID 121 (V): HA 4.350 4.350 4.424 -0.074 RESID 121 (V): C 173.419 173.419 172.695 0.724 RESID 121 (V): CA 61.410 61.410 60.354 1.056 RESID 121 (V): CB 33.280 33.280 34.085 -0.805 RESID 121 (V): H 7.929 7.929 8.184 -0.255 RESID 122 (F): N 124.384 124.384 128.341 -3.957 RESID 122 (F): HA 5.420 5.420 4.931 0.489 RESID 122 (F): C 174.876 174.876 174.400 0.476 RESID 122 (F): CA 55.320 55.320 55.807 -0.487 RESID 122 (F): CB 44.540 44.540 43.176 1.363 RESID 122 (F): H 8.910 8.910 9.223 -0.313 RESID 123 (T): N 112.451 112.451 119.485 -7.034 RESID 123 (T): HA 5.147 5.147 4.459 0.688 RESID 123 (T): C 174.096 174.096 173.265 0.831 RESID 123 (T): CA 61.843 61.843 61.584 0.259 RESID 123 (T): CB 71.218 71.218 69.310 1.908 RESID 123 (T): H 8.668 8.668 8.796 -0.128 RESID 124 (A): N 128.922 128.922 129.891 -0.969 RESID 124 (A): HA 4.720 4.720 4.162 0.558 RESID 124 (A): C 177.168 177.168 176.539 0.629 RESID 124 (A): CA 50.890 50.890 50.744 0.146 RESID 124 (A): CB 21.100 21.100 19.958 1.142 RESID 124 (A): H 9.180 9.180 8.141 1.039 RESID 125 (F): N 115.427 115.427 118.204 -2.777 RESID 125 (F): HA 4.290 4.290 4.443 -0.153 RESID 125 (F): C 174.703 174.703 175.476 -0.773 RESID 125 (F): CA 60.470 60.470 59.030 1.440 RESID 125 (F): CB 38.060 38.060 39.542 -1.482 RESID 125 (F): H 8.560 8.560 8.158 0.402 RESID 126 (D): N 115.745 115.745 119.522 -3.777 RESID 126 (D): HA 4.843 4.843 4.889 -0.046 RESID 126 (D): C 176.532 176.532 176.399 0.133 RESID 126 (D): CA 53.445 53.445 53.064 0.381 RESID 126 (D): CB 44.070 44.070 42.947 1.123 RESID 126 (D): H 7.417 7.417 7.629 -0.212 RESID 127 (V): N 121.923 121.923 124.882 -2.959 RESID 127 (V): HA 3.590 3.590 3.569 0.021 RESID 127 (V): C 176.863 176.863 177.379 -0.516 RESID 127 (V): CA 65.630 65.630 66.547 -0.917 RESID 127 (V): CB 31.830 31.830 31.913 -0.083 RESID 127 (V): H 8.508 8.508 8.696 -0.188 RESID 128 (N): N 118.851 118.851 118.589 0.262 RESID 128 (N): HA 4.476 4.476 4.432 0.044 RESID 128 (N): C 178.251 178.251 177.349 0.902 RESID 128 (N): CA 56.258 56.258 56.196 0.062 RESID 128 (N): CB 37.977 37.977 38.119 -0.142 RESID 128 (N): H 8.207 8.207 8.263 -0.056 RESID 129 (L): N 122.549 122.549 119.943 2.606 RESID 129 (L): HA 4.210 4.210 3.671 0.538 RESID 129 (L): C 178.003 178.003 178.151 -0.148 RESID 129 (L): CA 57.190 57.190 57.145 0.045 RESID 129 (L): CB 41.790 41.790 40.492 1.298 RESID 129 (L): H 8.223 8.223 7.941 0.282 RESID 130 (A): N 120.036 120.036 122.131 -2.095 RESID 130 (A): HA 3.310 3.310 3.952 -0.642 RESID 130 (A): C 178.172 178.172 179.198 -1.026 RESID 130 (A): CA 55.780 55.780 55.455 0.325 RESID 130 (A): CB 19.070 19.070 18.252 0.818 RESID 130 (A): H 7.360 7.360 8.462 -1.102 RESID 131 (A): N 116.989 116.989 120.427 -3.438 RESID 131 (A): HA 3.710 3.710 3.963 -0.253 RESID 131 (A): C 180.163 180.163 180.037 0.126 RESID 131 (A): CA 55.780 55.780 54.609 1.171 RESID 131 (A): CB 17.830 17.830 18.055 -0.225 RESID 131 (A): H 7.360 7.360 8.489 -1.129 RESID 132 (E): N 119.462 119.462 119.276 0.186 RESID 132 (E): HA 3.888 3.888 4.087 -0.199 RESID 132 (E): C 179.243 179.243 178.933 0.310 RESID 132 (E): CA 59.539 59.539 58.874 0.665 RESID 132 (E): CB 29.539 29.539 29.511 0.028 RESID 132 (E): H 7.673 7.673 8.174 -0.501 RESID 133 (I): N 123.218 123.218 121.543 1.675 RESID 133 (I): HA 2.780 2.780 3.686 -0.906 RESID 133 (I): C 177.421 177.421 178.231 -0.810 RESID 133 (I): CA 66.490 66.490 65.430 1.060 RESID 133 (I): CB 36.650 36.650 37.900 -1.250 RESID 133 (I): H 8.154 8.154 8.305 -0.151 RESID 134 (I): N 118.244 118.244 119.484 -1.240 RESID 134 (I): HA 3.540 3.540 3.328 0.212 RESID 134 (I): C 179.385 179.385 177.554 1.831 RESID 134 (I): CA 63.280 63.280 64.350 -1.069 RESID 134 (I): CB 36.100 36.100 36.815 -0.715 RESID 134 (I): H 7.376 7.376 8.296 -0.920 RESID 135 (L): N 123.061 123.061 120.968 2.093 RESID 135 (L): HA 4.190 4.190 3.784 0.406 RESID 135 (L): C 179.858 179.858 178.599 1.259 RESID 135 (L): CA 58.190 58.190 58.697 -0.507 RESID 135 (L): CB 41.860 41.860 41.851 0.009 RESID 135 (L): H 8.036 8.036 8.118 -0.082 RESID 136 (T): N 119.647 119.647 115.406 4.241 RESID 136 (T): HA 3.725 3.725 3.891 -0.166 RESID 136 (T): C 176.088 176.088 176.507 -0.419 RESID 136 (T): CA 58.601 58.601 66.912 -8.310 RESID 136 (T): CB 67.976 67.976 68.890 -0.914 RESID 136 (T): H 8.508 8.508 8.256 0.252 RESID 137 (L): N 123.182 123.182 121.856 1.326 RESID 137 (L): HA 3.740 3.740 3.761 -0.021 RESID 137 (L): C 178.341 178.341 178.972 -0.631 RESID 137 (L): CA 58.260 58.260 57.965 0.295 RESID 137 (L): CB 41.550 41.550 41.537 0.013 RESID 137 (L): H 8.520 8.520 8.202 0.318 RESID 138 (G): N 105.266 105.266 105.603 -0.337 RESID 138 (G): C 176.973 176.973 176.058 0.915 RESID 138 (G): CA 47.351 47.351 47.265 0.086 RESID 138 (G): H 7.858 7.858 8.191 -0.333 RESID 139 (Q): N 123.485 123.485 122.436 1.049 RESID 139 (Q): C 177.891 177.891 178.411 -0.520 RESID 139 (Q): CA 58.601 58.601 58.533 0.068 RESID 139 (Q): CB 28.133 28.133 27.809 0.324 RESID 139 (Q): H 8.195 8.195 8.638 -0.443 RESID 140 (A): N 122.754 122.754 121.113 1.641 RESID 140 (A): HA 3.709 3.709 4.203 -0.494 RESID 140 (A): C 178.987 178.987 179.122 -0.135 RESID 140 (A): CA 55.780 55.780 54.198 1.582 RESID 140 (A): CB 17.410 17.410 18.212 -0.802 RESID 140 (A): H 8.530 8.530 8.434 0.096 RESID 141 (F): N 116.275 116.275 119.531 -3.256 RESID 141 (F): HA 4.090 4.090 4.416 -0.326 RESID 141 (F): C 178.129 178.129 176.620 1.509 RESID 141 (F): CA 61.240 61.240 60.252 0.988 RESID 141 (F): CB 39.383 39.383 39.601 -0.218 RESID 141 (F): H 7.920 7.920 8.098 -0.178 RESID 142 (E): N 119.967 119.967 119.614 0.353 RESID 142 (E): HA 4.227 4.227 3.688 0.539 RESID 142 (E): C 179.250 179.250 177.603 1.647 RESID 142 (E): CA 59.539 59.539 58.171 1.368 RESID 142 (E): CB 29.539 29.539 29.944 -0.405 RESID 142 (E): H 7.713 7.713 8.300 -0.587 RESID 143 (V): N 120.189 120.189 120.056 0.133 RESID 143 (V): HA 3.683 3.683 3.644 0.039 RESID 143 (V): C 178.066 178.066 175.683 2.383 RESID 143 (V): CA 66.570 66.570 64.066 2.504 RESID 143 (V): CB 31.883 31.883 31.449 0.434 RESID 143 (V): H 8.608 8.608 7.634 0.974 RESID 144 (A): N 121.753 121.753 120.541 1.212 RESID 144 (A): HA 4.000 4.000 4.152 -0.152 RESID 144 (A): C 180.776 180.776 176.292 4.484 RESID 144 (A): CA 55.780 55.780 51.282 4.497 RESID 144 (A): CB 18.770 18.770 19.816 -1.046 RESID 144 (A): H 8.399 8.399 7.130 1.269 RESID 145 (Y): N 119.962 119.962 121.597 -1.635 RESID 145 (Y): HA 4.190 4.190 4.265 -0.075 RESID 145 (Y): C 177.645 177.645 177.037 0.608 RESID 145 (Y): CA 60.880 60.880 57.257 3.623 RESID 145 (Y): CB 37.980 37.980 38.982 -1.002 RESID 145 (Y): H 8.190 8.190 8.408 -0.218 N HA C CA CB H RESID 15 (I): ----- -0.167 0.400 0.688 1.659 ----- RESID 16 (A): 2.026 -0.030 -0.121 0.340 0.680 0.281 RESID 17 (Q): 1.842 0.011 -0.826 -0.573 -0.301 -0.553 RESID 18 (S): -0.923 -0.296 1.520 -0.127 -1.068 -0.454 RESID 19 (C): 0.046 -0.183 7.029 0.879 0.530 0.047 RESID 20 (D): 1.169 ----- ----- -0.780 -2.628 0.083 RESID 21 (Y): 0.532 -0.019 1.319 0.711 0.181 0.323 RESID 22 (K): 0.232 0.314 -0.073 0.451 2.002 0.022 RESID 23 (A): -4.850 0.477 -1.013 1.358 -0.302 -0.002 RESID 24 (A): -0.869 0.778 0.866 0.490 0.252 0.649 RESID 25 (Y): -2.813 0.402 ----- -4.520 1.135 -0.150 RESID 26 (L): -1.268 -0.211 -0.417 0.738 -2.127 0.951 RESID 27 (G): 1.757 ----- 5.177 -1.142 ----- -1.533 RESID 28 (S): -2.720 0.768 ----- -1.353 -0.349 -0.252 RESID 29 (M): -4.136 0.088 -0.408 -0.084 0.470 -0.112 RESID 30 (L): 3.595 -0.121 0.947 1.560 0.549 0.262 RESID 31 (I): -0.041 -0.026 0.281 -1.006 0.261 0.089 RESID 32 (K): ----- 0.247 0.022 3.066 0.009 ----- RESID 33 (E): 0.961 0.592 -1.205 -2.105 2.287 -0.115 RESID 34 (L): 6.790 -0.454 0.565 0.646 -1.220 0.858 RESID 35 (R): 4.252 0.021 1.065 -0.599 0.148 0.218 RESID 36 (G): -4.601 ----- ----- 0.936 ----- -0.589 RESID 37 (T): ----- -0.052 0.779 2.154 -0.148 ----- RESID 38 (E): 1.275 0.168 1.854 0.235 0.189 -0.432 RESID 39 (S): 2.137 ----- -0.698 0.950 ----- -0.230 RESID 40 (T): ----- 0.157 -1.055 0.957 -0.170 ----- RESID 41 (Q): 0.206 -0.306 0.470 1.955 -0.385 -0.013 RESID 42 (D): -0.686 -0.085 -0.501 0.729 1.406 -0.132 RESID 43 (A): -1.436 -0.197 0.249 0.261 0.887 -0.631 RESID 44 (C): -2.503 0.017 -0.419 0.955 -0.129 -0.544 RESID 45 (A): -1.738 0.084 -5.186 0.112 -0.054 -0.622 RESID 46 (K): 0.012 0.055 1.009 ----- ----- -0.064 RESID 47 (M): -0.749 0.152 1.670 -1.485 -1.618 0.281 RESID 48 (R): 0.194 0.008 0.412 1.509 0.730 -0.124 RESID 49 (A): -0.575 -0.429 0.871 0.362 -1.012 -0.567 RESID 50 (N): -1.085 0.050 -0.022 0.184 0.948 -0.470 RESID 51 (C): -0.944 0.061 -1.562 0.113 -0.277 -0.897 RESID 52 (Q): -1.458 0.214 ----- -1.595 0.590 -0.253 RESID 53 (K): 0.894 ----- ----- -0.768 0.552 0.171 RESID 55 (T): ----- 0.299 ----- -1.176 0.039 ----- RESID 56 (E): 1.715 -0.006 0.068 -0.674 1.056 -0.261 RESID 57 (Q): 1.318 -0.102 -0.464 0.339 -0.234 -0.219 RESID 58 (M): 1.636 0.023 0.915 -1.411 -1.765 0.556 RESID 59 (K): 0.949 -0.238 1.263 1.270 -0.448 -0.100 RESID 60 (K): 0.918 0.350 1.063 -0.724 1.412 -0.774 RESID 61 (V): 6.055 -0.211 -0.245 0.451 -0.488 -0.299 RESID 62 (P): ----- -0.049 0.040 0.141 -0.627 ----- RESID 63 (T): -1.469 0.214 0.814 -0.423 -0.722 -0.317 RESID 64 (I): 0.556 ----- ----- -1.174 0.424 0.463 RESID 65 (I): ----- 0.614 0.773 -1.515 1.810 ----- RESID 66 (L): -19.491 0.041 -0.523 -0.198 1.158 0.437 RESID 67 (S): 0.661 0.226 1.373 0.184 -0.087 0.136 RESID 68 (V): 0.826 -0.014 0.611 1.683 -0.026 0.167 RESID 69 (S): -1.677 -0.073 -1.455 1.392 2.178 0.074 RESID 70 (A): -7.434 -0.083 -1.253 -0.024 0.083 -0.227 RESID 71 (K): -4.334 -0.141 0.935 1.471 -0.274 0.146 RESID 72 (G): 1.855 ----- ----- 0.463 ----- 0.000 RESID 73 (V): 3.408 0.206 ----- 1.438 0.425 0.579 RESID 74 (K): 2.300 0.558 ----- 0.590 0.549 0.744 RESID 75 (F): 1.114 0.099 ----- -2.305 -0.532 -0.380 RESID 76 (I): -0.584 -0.031 0.897 -0.725 -0.675 0.483 RESID 77 (D): 2.266 -0.407 1.953 2.257 -0.152 -0.053 RESID 78 (A): 0.189 -0.266 -0.224 0.374 -0.098 -0.144 RESID 79 (T): -0.336 -0.145 -0.147 -0.242 0.206 0.716 RESID 80 (N): 1.979 0.017 ----- 0.145 0.550 0.696 RESID 81 (K): -2.163 ----- -0.368 0.007 -1.365 -0.350 RESID 82 (N): 0.873 -0.167 1.232 1.152 -2.711 0.883 RESID 83 (I): 2.580 -0.310 1.141 2.292 1.166 0.292 RESID 84 (I): 1.248 -0.041 0.086 -1.058 -0.214 0.080 RESID 85 (A): -1.176 ----- -0.301 -0.812 ----- -0.962 RESID 87 (H): ----- 0.188 0.331 ----- 2.017 ----- RESID 88 (E): 4.517 0.277 2.088 0.151 0.426 0.377 RESID 89 (I): 2.512 0.106 -1.176 -1.766 0.727 -0.742 RESID 90 (R): 1.477 0.037 -0.006 -0.450 0.044 -0.448 RESID 91 (N): -0.643 0.483 -1.109 -2.042 -0.076 0.297 RESID 92 (I): 1.617 1.190 -0.100 -1.181 2.289 -0.336 RESID 93 (S): -2.956 0.442 6.664 -2.098 2.035 1.343 RESID 94 (C): -7.428 -0.731 1.215 1.271 -5.122 1.172 RESID 95 (A): -1.701 -0.173 3.023 0.901 -2.207 0.022 RESID 96 (A): -2.352 -0.035 0.714 1.286 0.304 0.597 RESID 97 (Q): -2.858 0.237 1.867 0.711 1.571 0.184 RESID 98 (D): 2.910 ----- -0.996 -0.184 0.606 0.173 RESID 99 (P): ----- -0.143 1.066 -0.124 0.180 ----- RESID 100 (E): -2.737 0.070 1.046 -1.564 2.284 -0.128 RESID 101 (D): 0.360 -0.304 -1.700 1.360 0.768 -0.401 RESID 102 (L): 3.170 0.210 -1.059 -0.037 1.346 0.843 RESID 103 (S): -0.212 0.054 -1.041 0.099 0.304 -0.394 RESID 104 (T): 6.184 0.787 7.539 1.476 0.198 0.827 RESID 105 (F): -0.956 0.554 7.124 -0.159 -0.216 0.546 RESID 106 (A): -2.594 ----- 0.250 ----- ----- -0.257 RESID 107 (Y): -9.167 -0.144 7.601 2.276 -0.432 -0.724 RESID 108 (I): -1.376 1.004 0.547 -1.478 -0.246 0.607 RESID 109 (T): -4.970 1.080 0.313 -1.207 ----- 1.491 RESID 110 (K): 2.383 0.456 -0.347 -0.513 1.404 -0.552 RESID 111 (D): 4.660 0.748 -1.177 0.035 1.667 1.014 RESID 112 (L): 3.974 0.014 1.120 -0.078 -0.656 0.098 RESID 113 (K): 0.771 0.007 1.588 1.697 -0.002 0.356 RESID 114 (S): 2.010 ----- ----- -0.078 3.841 0.188 RESID 115 (N): ----- -0.151 -1.038 -0.580 -1.589 ----- RESID 116 (H): 1.800 0.058 -0.514 -0.184 -0.245 -0.425 RESID 117 (H): -1.370 0.804 -1.205 -1.193 2.742 -0.668 RESID 118 (Y): -5.732 0.321 -0.944 -0.529 1.503 0.418 RESID 119 (C): 1.310 0.493 7.823 0.067 0.650 0.372 RESID 120 (H): -16.778 0.215 7.688 1.236 0.015 -0.094 RESID 121 (V): -1.116 -0.074 0.724 1.056 -0.805 -0.255 RESID 122 (F): -3.957 0.489 0.476 -0.487 1.363 -0.313 RESID 123 (T): -7.034 0.688 0.831 0.259 1.908 -0.128 RESID 124 (A): -0.969 0.558 0.629 0.146 1.142 1.039 RESID 125 (F): -2.777 -0.153 -0.773 1.440 -1.482 0.402 RESID 126 (D): -3.777 -0.046 0.133 0.381 1.123 -0.212 RESID 127 (V): -2.959 0.021 -0.516 -0.917 -0.083 -0.188 RESID 128 (N): 0.262 0.044 0.902 0.062 -0.142 -0.056 RESID 129 (L): 2.606 0.538 -0.148 0.045 1.298 0.282 RESID 130 (A): -2.095 -0.642 -1.026 0.325 0.818 -1.102 RESID 131 (A): -3.438 -0.253 0.126 1.171 -0.225 -1.129 RESID 132 (E): 0.186 -0.199 0.310 0.665 0.028 -0.501 RESID 133 (I): 1.675 -0.906 -0.810 1.060 -1.250 -0.151 RESID 134 (I): -1.240 0.212 1.831 -1.069 -0.715 -0.920 RESID 135 (L): 2.093 0.406 1.259 -0.507 0.009 -0.082 RESID 136 (T): 4.241 -0.166 -0.419 -8.310 -0.914 0.252 RESID 137 (L): 1.326 -0.021 -0.631 0.295 0.013 0.318 RESID 138 (G): -0.337 ----- 0.915 0.086 ----- -0.333 RESID 139 (Q): 1.049 ----- -0.520 0.068 0.324 -0.443 RESID 140 (A): 1.641 -0.494 -0.135 1.582 -0.802 0.096 RESID 141 (F): -3.256 -0.326 1.509 0.988 -0.218 -0.178 RESID 142 (E): 0.353 0.539 1.647 1.368 -0.405 -0.587 RESID 143 (V): 0.133 0.039 2.383 2.504 0.434 0.974 RESID 144 (A): 1.212 -0.152 4.484 4.497 -1.046 1.269 RESID 145 (Y): -1.635 -0.075 0.608 3.623 -1.002 -0.218 DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 120 Average Difference: 0.454 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 121 Average Difference: -0.090 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 2.198 ppm Count: 116 Average Difference: -0.713 +/- 2.088 ppm DATA CS_STAT_INFO CA RMS: 1.478 ppm Count: 127 Average Difference: -0.154 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 121 Average Difference: -0.157 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 120 Average Difference: -0.011 +/- 0.547 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 119.821 0.957 RESID 13 (K): C 176.476 176.476 176.209 0.267 RESID 13 (K): CA 58.601 58.601 57.184 1.417 RESID 13 (K): CB 32.820 32.820 32.631 0.189 RESID 13 (K): H 7.984 7.984 8.056 -0.072 RESID 15 (I): HA 3.820 3.820 4.154 -0.334 RESID 15 (I): C 176.376 176.376 176.191 0.185 RESID 15 (I): CA 63.570 63.570 62.205 1.365 RESID 15 (I): CB 39.380 39.380 37.620 1.760 RESID 16 (A): N 121.364 121.364 120.614 0.750 RESID 16 (A): HA 4.438 4.438 4.455 -0.017 RESID 16 (A): C 177.494 177.494 177.972 -0.478 RESID 16 (A): CA 52.976 52.976 52.868 0.108 RESID 16 (A): CB 20.333 20.333 19.732 0.601 RESID 16 (A): H 8.081 8.081 8.093 -0.012 RESID 17 (Q): N 118.109 118.109 115.780 2.329 RESID 17 (Q): HA 4.573 4.573 4.510 0.063 RESID 17 (Q): C 173.632 173.632 174.651 -1.019 RESID 17 (Q): CA 54.851 54.851 55.068 -0.217 RESID 17 (Q): CB 30.477 30.477 30.078 0.399 RESID 17 (Q): H 7.550 7.550 8.214 -0.664 RESID 18 (S): N 112.384 112.384 113.693 -1.309 RESID 18 (S): HA 4.388 4.388 4.996 -0.608 RESID 18 (S): C 173.780 173.780 172.039 1.741 RESID 18 (S): CA 57.664 57.664 58.063 -0.399 RESID 18 (S): CB 65.164 65.164 65.243 -0.079 RESID 18 (S): H 7.666 7.666 7.975 -0.309 RESID 19 (C): N 120.116 120.116 119.699 0.417 RESID 19 (C): HA 4.330 4.330 4.637 -0.307 RESID 19 (C): C 180.387 180.387 173.123 7.264 RESID 19 (C): CA 58.601 58.601 57.656 0.945 RESID 19 (C): CB 30.008 30.008 30.830 -0.822 RESID 19 (C): H 8.835 8.835 8.889 -0.054 RESID 20 (D): N 124.416 124.416 121.211 3.205 RESID 20 (D): CA 52.976 52.976 53.544 -0.568 RESID 20 (D): CB 42.195 42.195 43.824 -1.629 RESID 20 (D): H 7.847 7.847 7.813 0.034 RESID 21 (Y): N 121.296 121.296 121.500 -0.204 RESID 21 (Y): HA 4.730 4.730 4.756 -0.026 RESID 21 (Y): C 175.793 175.793 174.312 1.481 RESID 21 (Y): CA 57.200 57.200 57.113 0.087 RESID 21 (Y): CB 43.240 43.240 42.960 0.280 RESID 21 (Y): H 9.070 9.070 8.957 0.113 RESID 22 (K): N 122.820 122.820 123.519 -0.699 RESID 22 (K): HA 5.192 5.192 5.112 0.080 RESID 22 (K): C 175.793 175.793 175.367 0.426 RESID 22 (K): CA 56.258 56.258 55.666 0.592 RESID 22 (K): CB 33.758 33.758 32.998 0.759 RESID 22 (K): H 8.711 8.711 8.769 -0.058 RESID 23 (A): N 123.073 123.073 127.266 -4.193 RESID 23 (A): HA 4.730 4.730 4.407 0.323 RESID 23 (A): C 174.515 174.515 175.417 -0.902 RESID 23 (A): CA 51.570 51.570 49.922 1.648 RESID 23 (A): CB 21.628 21.628 22.514 -0.886 RESID 23 (A): H 8.727 8.727 8.588 0.139 RESID 24 (A): N 122.486 122.486 124.011 -1.525 RESID 24 (A): HA 5.181 5.181 4.480 0.701 RESID 24 (A): C 176.835 176.835 176.042 0.793 RESID 24 (A): CA 51.570 51.570 51.148 0.422 RESID 24 (A): CB 20.120 20.120 20.045 0.075 RESID 24 (A): H 8.675 8.675 8.569 0.106 RESID 25 (Y): N 122.698 122.698 126.080 -3.382 RESID 25 (Y): HA 5.010 5.010 4.276 0.734 RESID 25 (Y): CA 54.340 54.340 57.896 -3.556 RESID 25 (Y): CB 39.850 39.850 38.263 1.587 RESID 25 (Y): H 8.270 8.270 8.649 -0.379 RESID 26 (L): N 127.997 127.997 129.038 -1.041 RESID 26 (L): HA 3.920 3.920 4.160 -0.240 RESID 26 (L): C 175.983 175.983 176.892 -0.909 RESID 26 (L): CA 56.726 56.726 56.351 0.375 RESID 26 (L): CB 41.070 41.070 42.955 -1.885 RESID 26 (L): H 8.700 8.700 8.208 0.492 RESID 27 (G): N 102.901 102.901 101.532 1.369 RESID 27 (G): C 176.219 176.219 171.531 4.688 RESID 27 (G): CA 43.601 43.601 45.055 -1.454 RESID 27 (G): H 5.891 5.891 7.718 -1.827 RESID 28 (S): N 111.551 111.551 113.705 -2.154 RESID 28 (S): HA 5.785 5.785 5.215 0.570 RESID 28 (S): CA 56.258 56.258 57.388 -1.130 RESID 28 (S): CB 65.632 65.632 66.049 -0.417 RESID 28 (S): H 7.981 7.981 8.363 -0.382 RESID 29 (M): N 119.493 119.493 122.815 -3.322 RESID 29 (M): HA 4.725 4.725 4.708 0.017 RESID 29 (M): C 174.143 174.143 174.128 0.015 RESID 29 (M): CA 54.036 54.036 53.865 0.170 RESID 29 (M): CB 37.268 37.268 36.342 0.926 RESID 29 (M): H 8.704 8.704 8.837 -0.133 RESID 30 (L): N 128.150 128.150 124.086 4.064 RESID 30 (L): HA 3.785 3.785 4.048 -0.263 RESID 30 (L): C 175.857 175.857 175.041 0.816 RESID 30 (L): CA 56.250 56.250 53.798 2.452 RESID 30 (L): CB 42.660 42.660 42.304 0.356 RESID 30 (L): H 8.630 8.630 8.308 0.322 RESID 31 (I): N 127.723 127.723 125.065 2.658 RESID 31 (I): HA 4.190 4.190 4.391 -0.201 RESID 31 (I): C 174.881 174.881 173.655 1.226 RESID 31 (I): CA 57.660 57.660 58.788 -1.127 RESID 31 (I): CB 37.110 37.110 41.299 -4.189 RESID 31 (I): H 8.560 8.560 8.513 0.047 RESID 32 (K): HA 4.055 4.055 4.105 -0.050 RESID 32 (K): C 176.272 176.272 176.143 0.129 RESID 32 (K): CA 58.601 58.601 55.466 3.135 RESID 32 (K): CB 32.820 32.820 33.640 -0.820 RESID 33 (E): N 118.638 118.638 121.068 -2.430 RESID 33 (E): HA 4.388 4.388 3.964 0.424 RESID 33 (E): C 173.962 173.962 174.530 -0.568 RESID 33 (E): CA 54.851 54.851 56.731 -1.880 RESID 33 (E): CB 30.945 30.945 28.968 1.976 RESID 33 (E): H 7.723 7.723 8.629 -0.906 RESID 34 (L): N 126.535 126.535 120.453 6.082 RESID 34 (L): HA 3.945 3.945 4.160 -0.215 RESID 34 (L): C 176.870 176.870 177.571 -0.701 RESID 34 (L): CA 54.850 54.850 55.040 -0.190 RESID 34 (L): CB 41.720 41.720 41.433 0.287 RESID 34 (L): H 8.446 8.446 8.128 0.318 RESID 35 (R): N 128.447 128.447 125.865 2.582 RESID 35 (R): HA 4.555 4.555 4.594 -0.039 RESID 35 (R): C 176.110 176.110 175.729 0.381 RESID 35 (R): CA 54.851 54.851 55.252 -0.401 RESID 35 (R): CB 30.477 30.477 30.186 0.291 RESID 35 (R): H 8.680 8.680 8.773 -0.093 RESID 36 (G): N 107.406 107.406 114.274 -6.868 RESID 36 (G): CA 45.906 45.906 44.443 1.463 RESID 36 (G): H 7.182 7.182 8.314 -1.132 RESID 37 (T): HA 4.060 4.060 4.077 -0.017 RESID 37 (T): C 176.634 176.634 175.242 1.392 RESID 37 (T): CA 65.632 65.632 63.668 1.964 RESID 37 (T): CB 68.445 68.445 68.812 -0.367 RESID 38 (E): N 122.251 122.251 123.091 -0.840 RESID 38 (E): HA 4.126 4.126 3.847 0.279 RESID 38 (E): C 179.981 179.981 178.050 1.931 RESID 38 (E): CA 60.008 60.008 60.028 -0.020 RESID 38 (E): CB 29.539 29.539 29.285 0.254 RESID 38 (E): H 8.450 8.450 8.810 -0.360 RESID 39 (S): N 115.966 115.966 114.347 1.619 RESID 39 (S): C 175.991 175.991 176.605 -0.614 RESID 39 (S): CA 62.820 62.820 61.605 1.215 RESID 39 (S): H 7.522 7.522 8.067 -0.545 RESID 40 (T): HA 4.049 4.049 3.789 0.260 RESID 40 (T): C 175.972 175.972 176.699 -0.727 RESID 40 (T): CA 66.101 66.101 66.927 -0.826 RESID 40 (T): CB 67.976 67.976 68.602 -0.626 RESID 41 (Q): N 120.354 120.354 117.697 2.657 RESID 41 (Q): HA 3.759 3.759 3.955 -0.196 RESID 41 (Q): C 178.483 178.483 178.143 0.340 RESID 41 (Q): CA 60.476 60.476 59.478 0.998 RESID 41 (Q): CB 28.133 28.133 28.075 0.058 RESID 41 (Q): H 8.271 8.271 8.703 -0.432 RESID 42 (D): N 120.757 120.757 120.796 -0.039 RESID 42 (D): HA 4.359 4.359 4.352 0.007 RESID 42 (D): C 177.480 177.480 178.061 -0.581 RESID 42 (D): CA 57.664 57.664 57.209 0.455 RESID 42 (D): CB 42.195 42.195 40.357 1.838 RESID 42 (D): H 7.954 7.954 7.838 0.116 RESID 43 (A): N 120.587 120.587 121.165 -0.578 RESID 43 (A): HA 3.990 3.990 4.167 -0.177 RESID 43 (A): C 179.767 179.767 180.084 -0.317 RESID 43 (A): CA 55.320 55.320 54.792 0.528 RESID 43 (A): CB 19.230 19.230 18.068 1.162 RESID 43 (A): H 7.842 7.842 8.099 -0.257 RESID 44 (C): N 115.428 115.428 118.858 -3.430 RESID 44 (C): HA 3.895 3.895 3.911 -0.016 RESID 44 (C): C 176.076 176.076 176.582 -0.506 RESID 44 (C): CA 64.695 64.695 64.165 0.530 RESID 44 (C): CB 27.664 27.664 27.520 0.144 RESID 44 (C): H 7.900 7.900 8.025 -0.125 RESID 45 (A): N 120.487 120.487 121.991 -1.504 RESID 45 (A): HA 4.000 4.000 3.994 0.006 RESID 45 (A): C 173.506 173.506 178.778 -5.272 RESID 45 (A): CA 55.320 55.320 55.225 0.095 RESID 45 (A): CB 17.940 17.940 18.114 -0.174 RESID 45 (A): H 7.250 7.250 8.631 -1.381 RESID 46 (K): N 119.267 119.267 119.142 0.125 RESID 46 (K): HA 3.947 3.947 3.893 0.054 RESID 46 (K): C 179.561 179.561 178.571 0.990 RESID 46 (K): H 8.102 8.102 8.173 -0.071 RESID 47 (M): N 118.009 118.009 118.842 -0.833 RESID 47 (M): HA 4.214 4.214 4.093 0.121 RESID 47 (M): C 179.526 179.526 178.186 1.340 RESID 47 (M): CA 57.195 57.195 58.719 -1.524 RESID 47 (M): CB 30.945 30.945 32.652 -1.707 RESID 47 (M): H 8.585 8.585 7.979 0.606 RESID 48 (R): N 119.962 119.962 118.016 1.946 RESID 48 (R): HA 3.856 3.856 3.918 -0.062 RESID 48 (R): C 178.875 178.875 177.797 1.078 RESID 48 (R): CA 60.945 60.945 58.935 2.010 RESID 48 (R): CB 30.477 30.477 29.745 0.732 RESID 48 (R): H 8.190 8.190 8.525 -0.335 RESID 49 (A): N 120.640 120.640 119.236 1.404 RESID 49 (A): HA 3.743 3.743 4.137 -0.394 RESID 49 (A): C 180.169 180.169 179.334 0.835 RESID 49 (A): CA 54.851 54.851 54.263 0.588 RESID 49 (A): CB 17.821 17.821 19.370 -1.550 RESID 49 (A): H 7.671 7.671 8.130 -0.459 RESID 50 (N): N 116.063 116.063 118.231 -2.168 RESID 50 (N): HA 4.474 4.474 4.514 -0.040 RESID 50 (N): C 177.084 177.084 177.455 -0.371 RESID 50 (N): CA 55.789 55.789 55.275 0.514 RESID 50 (N): CB 38.914 38.914 38.150 0.764 RESID 50 (N): H 7.893 7.893 8.276 -0.383 RESID 51 (C): N 116.884 116.884 119.321 -2.437 RESID 51 (C): HA 4.306 4.306 4.228 0.078 RESID 51 (C): C 175.002 175.002 174.716 0.286 RESID 51 (C): CA 61.414 61.414 58.937 2.477 RESID 51 (C): CB 27.664 27.664 26.870 0.794 RESID 51 (C): H 7.770 7.770 8.469 -0.699 RESID 52 (Q): N 117.831 117.831 119.632 -1.801 RESID 52 (Q): HA 4.228 4.228 4.083 0.145 RESID 52 (Q): CA 56.726 56.726 58.077 -1.351 RESID 52 (Q): CB 29.070 29.070 28.111 0.959 RESID 52 (Q): H 7.796 7.796 8.171 -0.375 RESID 53 (K): N 118.841 118.841 119.928 -1.087 RESID 53 (K): CA 57.195 57.195 58.034 -0.839 RESID 53 (K): CB 33.289 33.289 32.833 0.457 RESID 53 (K): H 7.686 7.686 7.684 0.002 RESID 55 (T): HA 4.304 4.304 4.279 0.025 RESID 55 (T): CA 63.757 63.757 62.649 1.108 RESID 55 (T): CB 68.914 68.914 69.187 -0.273 RESID 56 (E): N 120.861 120.861 121.581 -0.720 RESID 56 (E): HA 4.147 4.147 3.976 0.171 RESID 56 (E): C 177.656 177.656 178.189 -0.533 RESID 56 (E): CA 58.133 58.133 59.416 -1.282 RESID 56 (E): CB 30.008 30.008 29.238 0.770 RESID 56 (E): H 8.311 8.311 8.588 -0.277 RESID 57 (Q): N 118.397 118.397 116.894 1.503 RESID 57 (Q): HA 4.142 4.142 4.312 -0.170 RESID 57 (Q): C 177.275 177.275 176.659 0.616 RESID 57 (Q): CA 57.664 57.664 57.729 -0.065 RESID 57 (Q): CB 29.070 29.070 28.697 0.373 RESID 57 (Q): H 7.899 7.899 7.944 -0.045 RESID 58 (M): N 118.897 118.897 117.503 1.394 RESID 58 (M): HA 4.350 4.350 4.363 -0.013 RESID 58 (M): C 177.172 177.172 177.896 -0.724 RESID 58 (M): CA 56.726 56.726 57.579 -0.853 RESID 58 (M): CB 32.196 32.196 33.618 -1.422 RESID 58 (M): H 8.036 8.036 7.747 0.289 RESID 59 (K): N 119.779 119.779 116.625 3.154 RESID 59 (K): HA 4.231 4.231 4.001 0.230 RESID 59 (K): C 176.676 176.676 177.337 -0.661 RESID 59 (K): CA 57.195 57.195 58.061 -0.866 RESID 59 (K): CB 32.820 32.820 32.536 0.284 RESID 59 (K): H 7.901 7.901 7.940 -0.039 RESID 60 (K): N 119.993 119.993 119.862 0.131 RESID 60 (K): HA 4.335 4.335 4.441 -0.106 RESID 60 (K): C 176.336 176.336 174.004 2.332 RESID 60 (K): CA 56.258 56.258 55.522 0.736 RESID 60 (K): CB 32.820 32.820 33.683 -0.863 RESID 60 (K): H 7.877 7.877 7.661 0.216 RESID 61 (V): N 122.649 122.649 122.654 -0.005 RESID 61 (V): HA 4.380 4.380 4.575 -0.195 RESID 61 (V): C 174.210 174.210 173.681 0.529 RESID 61 (V): CA 60.000 60.000 58.157 1.843 RESID 61 (V): CB 32.350 32.350 34.804 -2.454 RESID 61 (V): H 7.708 7.708 8.136 -0.428 RESID 62 (P): HA 4.663 4.663 4.713 -0.050 RESID 62 (P): C 176.656 176.656 176.527 0.129 RESID 62 (P): CA 62.820 62.820 62.530 0.290 RESID 62 (P): CB 31.883 31.883 32.812 -0.930 RESID 63 (T): N 117.155 117.155 117.493 -0.338 RESID 63 (T): HA 4.830 4.830 4.600 0.230 RESID 63 (T): C 174.682 174.682 173.562 1.120 RESID 63 (T): CA 62.820 62.820 62.410 0.410 RESID 63 (T): CB 69.382 69.382 70.052 -0.670 RESID 63 (T): H 8.303 8.303 8.432 -0.129 RESID 64 (I): N 121.004 121.004 120.657 0.347 RESID 64 (I): CA 58.600 58.600 59.258 -0.658 RESID 64 (I): CB 42.690 42.690 42.216 0.474 RESID 64 (I): H 9.348 9.348 8.665 0.683 RESID 65 (I): HA 4.740 4.740 4.134 0.606 RESID 65 (I): C 175.378 175.378 174.688 0.690 RESID 65 (I): CA 60.080 60.080 61.090 -1.010 RESID 65 (I): CB 38.750 38.750 37.784 0.966 RESID 66 (L): N 110.343 110.343 129.570 -19.227 RESID 66 (L): HA 4.850 4.850 4.885 -0.035 RESID 66 (L): C 174.982 174.982 175.544 -0.562 RESID 66 (L): CA 53.910 53.910 54.148 -0.238 RESID 66 (L): CB 44.230 44.230 42.444 1.786 RESID 66 (L): H 9.610 9.610 9.248 0.362 RESID 67 (S): N 120.990 120.990 119.618 1.372 RESID 67 (S): HA 5.405 5.405 5.062 0.343 RESID 67 (S): C 174.405 174.405 173.331 1.074 RESID 67 (S): CA 57.195 57.195 56.642 0.553 RESID 67 (S): CB 64.695 64.695 64.778 -0.083 RESID 67 (S): H 9.260 9.260 8.755 0.505 RESID 68 (V): N 128.176 128.176 126.076 2.100 RESID 68 (V): HA 4.493 4.493 4.362 0.131 RESID 68 (V): C 173.891 173.891 173.370 0.521 RESID 68 (V): CA 62.350 62.350 61.193 1.157 RESID 68 (V): CB 33.750 33.750 34.483 -0.733 RESID 68 (V): H 9.225 9.225 8.793 0.432 RESID 69 (S): N 121.697 121.697 124.027 -2.330 RESID 69 (S): HA 4.837 4.837 4.957 -0.120 RESID 69 (S): C 173.188 173.188 175.050 -1.862 RESID 69 (S): CA 57.195 57.195 56.021 1.174 RESID 69 (S): CB 67.976 67.976 65.601 2.375 RESID 69 (S): H 8.869 8.869 8.865 0.004 RESID 70 (A): N 118.689 118.689 127.457 -8.768 RESID 70 (A): HA 4.150 4.150 4.259 -0.109 RESID 70 (A): C 176.714 176.714 176.590 0.124 RESID 70 (A): CA 53.910 53.910 54.191 -0.281 RESID 70 (A): CB 18.600 18.600 19.137 -0.537 RESID 70 (A): H 8.810 8.810 8.261 0.549 RESID 71 (K): N 112.633 112.633 112.702 -0.069 RESID 71 (K): HA 4.275 4.275 4.409 -0.134 RESID 71 (K): C 177.033 177.033 175.639 1.394 RESID 71 (K): CA 57.195 57.195 55.739 1.456 RESID 71 (K): CB 33.289 33.289 33.294 -0.005 RESID 71 (K): H 7.830 7.830 8.075 -0.245 RESID 72 (G): N 108.432 108.432 107.839 0.593 RESID 72 (G): CA 45.476 45.476 45.462 0.014 RESID 72 (G): H 7.685 7.685 7.723 -0.038 RESID 73 (V): N 120.414 120.414 119.837 0.577 RESID 73 (V): HA 5.000 5.000 4.515 0.485 RESID 73 (V): CA 60.470 60.470 59.853 0.617 RESID 73 (V): CB 35.630 35.630 34.962 0.668 RESID 73 (V): H 8.620 8.620 7.964 0.656 RESID 74 (K): N 125.257 125.257 126.416 -1.159 RESID 74 (K): HA 5.016 5.016 4.384 0.632 RESID 74 (K): CA 54.383 54.383 54.723 -0.340 RESID 74 (K): CB 36.570 36.570 35.024 1.546 RESID 74 (K): H 8.783 8.783 7.363 1.420 RESID 75 (F): N 119.414 119.414 118.218 1.196 RESID 75 (F): HA 5.700 5.700 5.726 -0.026 RESID 75 (F): CA 53.920 53.920 56.311 -2.391 RESID 75 (F): CB 40.610 40.610 41.744 -1.134 RESID 75 (F): H 8.432 8.432 9.110 -0.678 RESID 76 (I): N 121.430 121.430 121.043 0.387 RESID 76 (I): HA 4.840 4.840 4.722 0.118 RESID 76 (I): C 175.249 175.249 174.186 1.063 RESID 76 (I): CA 59.070 59.070 59.976 -0.906 RESID 76 (I): CB 41.220 41.220 42.271 -1.051 RESID 76 (I): H 8.960 8.960 8.639 0.321 RESID 77 (D): N 125.744 125.744 122.865 2.879 RESID 77 (D): HA 4.563 4.563 4.934 -0.371 RESID 77 (D): C 177.569 177.569 175.963 1.606 RESID 77 (D): CA 55.789 55.789 52.520 3.269 RESID 77 (D): CB 43.601 43.601 43.387 0.214 RESID 77 (D): H 8.750 8.750 8.573 0.177 RESID 78 (A): N 128.632 128.632 128.292 0.340 RESID 78 (A): HA 3.970 3.970 4.253 -0.283 RESID 78 (A): C 178.052 178.052 178.044 0.008 RESID 78 (A): CA 54.830 54.830 54.111 0.719 RESID 78 (A): CB 18.793 18.793 18.752 0.041 RESID 78 (A): H 8.700 8.700 8.755 -0.055 RESID 79 (T): N 113.087 113.087 112.741 0.346 RESID 79 (T): HA 4.194 4.194 4.280 -0.086 RESID 79 (T): C 175.587 175.587 175.699 -0.112 RESID 79 (T): CA 64.695 64.695 65.065 -0.370 RESID 79 (T): CB 69.382 69.382 69.396 -0.014 RESID 79 (T): H 8.779 8.779 8.021 0.758 RESID 80 (N): N 118.434 118.434 116.570 1.864 RESID 80 (N): HA 4.737 4.737 4.710 0.027 RESID 80 (N): CA 53.445 53.445 52.678 0.767 RESID 80 (N): CB 39.383 39.383 38.606 0.777 RESID 80 (N): H 8.584 8.584 8.251 0.333 RESID 81 (K): N 112.429 112.429 115.078 -2.649 RESID 81 (K): C 174.909 174.909 175.401 -0.492 RESID 81 (K): CA 57.664 57.664 57.502 0.162 RESID 81 (K): CB 28.602 28.602 29.645 -1.043 RESID 81 (K): H 7.966 7.966 8.354 -0.388 RESID 82 (N): N 116.806 116.806 116.451 0.355 RESID 82 (N): HA 4.590 4.590 4.682 -0.092 RESID 82 (N): C 174.999 174.999 173.564 1.435 RESID 82 (N): CA 52.976 52.976 51.703 1.273 RESID 82 (N): CB 38.445 38.445 40.909 -2.464 RESID 82 (N): H 8.455 8.455 7.553 0.902 RESID 83 (I): N 122.447 122.447 121.010 1.437 RESID 83 (I): HA 4.030 4.030 4.237 -0.207 RESID 83 (I): C 176.572 176.572 175.761 0.811 RESID 83 (I): CA 62.350 62.350 59.688 2.662 RESID 83 (I): CB 37.970 37.970 36.511 1.459 RESID 83 (I): H 8.650 8.650 8.373 0.277 RESID 84 (I): N 129.339 129.339 128.205 1.134 RESID 84 (I): HA 3.920 3.920 4.046 -0.126 RESID 84 (I): C 175.873 175.873 175.964 -0.091 RESID 84 (I): CA 62.810 62.810 63.188 -0.378 RESID 84 (I): CB 38.840 38.840 39.551 -0.711 RESID 84 (I): H 8.930 8.930 8.878 0.052 RESID 85 (A): N 118.867 118.867 117.330 1.537 RESID 85 (A): C 174.100 174.100 174.752 -0.652 RESID 85 (A): CA 51.570 51.570 52.119 -0.549 RESID 85 (A): H 7.048 7.048 8.091 -1.043 RESID 87 (H): HA 5.154 5.154 4.796 0.358 RESID 87 (H): C 174.986 174.986 173.452 1.534 RESID 87 (H): CB 34.350 34.350 34.366 -0.016 RESID 88 (E): N 125.372 125.372 123.264 2.108 RESID 88 (E): HA 4.521 4.521 4.174 0.347 RESID 88 (E): C 179.047 179.047 177.587 1.460 RESID 88 (E): CA 56.726 56.726 57.046 -0.320 RESID 88 (E): CB 30.477 30.477 30.360 0.116 RESID 88 (E): H 9.106 9.106 8.339 0.767 RESID 89 (I): N 124.132 124.132 125.545 -1.413 RESID 89 (I): HA 4.019 4.019 3.923 0.096 RESID 89 (I): C 176.095 176.095 177.247 -1.152 RESID 89 (I): CA 62.351 62.351 64.984 -2.633 RESID 89 (I): CB 38.914 38.914 38.378 0.536 RESID 89 (I): H 8.055 8.055 8.938 -0.883 RESID 90 (R): N 116.949 116.949 118.684 -1.735 RESID 90 (R): HA 4.338 4.338 3.962 0.376 RESID 90 (R): C 176.578 176.578 175.869 0.709 RESID 90 (R): CA 57.664 57.664 57.281 0.383 RESID 90 (R): CB 29.070 29.070 28.924 0.146 RESID 90 (R): H 8.045 8.045 8.267 -0.222 RESID 91 (N): N 116.320 116.320 116.936 -0.616 RESID 91 (N): HA 5.153 5.153 4.858 0.295 RESID 91 (N): C 174.595 174.595 175.087 -0.492 RESID 91 (N): CA 52.508 52.508 52.383 0.125 RESID 91 (N): CB 39.852 39.852 39.273 0.579 RESID 91 (N): H 8.067 8.067 7.850 0.217 RESID 92 (I): N 122.441 122.441 124.076 -1.635 RESID 92 (I): HA 5.073 5.073 4.121 0.952 RESID 92 (I): C 175.229 175.229 176.497 -1.268 RESID 92 (I): CA 61.880 61.880 63.154 -1.274 RESID 92 (I): CB 39.850 39.850 37.606 2.244 RESID 92 (I): H 7.483 7.483 7.978 -0.495 RESID 93 (S): N 120.329 120.329 122.745 -2.416 RESID 93 (S): HA 4.684 4.684 4.338 0.346 RESID 93 (S): C 180.744 180.744 174.697 6.047 RESID 93 (S): CA 57.664 57.664 61.265 -3.601 RESID 93 (S): CB 66.570 66.570 63.776 2.794 RESID 93 (S): H 9.545 9.545 8.763 0.782 RESID 94 (C): N 110.900 110.900 115.148 -4.248 RESID 94 (C): HA 3.812 3.812 4.563 -0.751 RESID 94 (C): C 173.973 173.973 172.577 1.396 RESID 94 (C): CA 59.539 59.539 58.383 1.156 RESID 94 (C): CB 26.258 26.258 29.830 -3.572 RESID 94 (C): H 8.858 8.858 8.091 0.767 RESID 95 (A): N 121.379 121.379 122.396 -1.017 RESID 95 (A): HA 4.430 4.430 4.608 -0.178 RESID 95 (A): C 178.098 178.098 174.728 3.370 RESID 95 (A): CA 52.650 52.650 51.789 0.861 RESID 95 (A): CB 19.300 19.300 22.270 -2.970 RESID 95 (A): H 8.360 8.360 8.241 0.119 RESID 96 (A): N 122.576 122.576 122.199 0.377 RESID 96 (A): HA 4.680 4.680 4.740 -0.060 RESID 96 (A): C 175.716 175.716 174.508 1.208 RESID 96 (A): CA 52.440 52.440 51.949 0.491 RESID 96 (A): CB 22.700 22.700 21.442 1.258 RESID 96 (A): H 9.080 9.080 8.832 0.248 RESID 97 (Q): N 116.903 116.903 120.249 -3.346 RESID 97 (Q): HA 4.930 4.930 4.752 0.178 RESID 97 (Q): C 175.270 175.270 174.062 1.208 RESID 97 (Q): CA 54.851 54.851 53.603 1.248 RESID 97 (Q): CB 33.758 33.758 31.420 2.338 RESID 97 (Q): H 8.369 8.369 8.252 0.117 RESID 98 (D): N 124.971 124.971 121.496 3.475 RESID 98 (D): C 175.217 175.217 176.133 -0.916 RESID 98 (D): CA 52.039 52.039 52.228 -0.189 RESID 98 (D): CB 42.195 42.195 41.776 0.419 RESID 98 (D): H 8.395 8.395 8.242 0.153 RESID 99 (P): HA 4.234 4.234 4.360 -0.126 RESID 99 (P): C 178.433 178.433 177.658 0.775 RESID 99 (P): CA 64.695 64.695 64.750 -0.055 RESID 99 (P): CB 32.352 32.352 32.125 0.227 RESID 100 (E): N 116.223 116.223 118.403 -2.180 RESID 100 (E): HA 4.220 4.220 4.131 0.089 RESID 100 (E): C 176.678 176.678 175.930 0.748 RESID 100 (E): CA 56.726 56.726 58.459 -1.734 RESID 100 (E): CB 30.945 30.945 28.863 2.082 RESID 100 (E): H 8.643 8.643 8.698 -0.055 RESID 101 (D): N 119.053 119.053 118.796 0.257 RESID 101 (D): HA 4.543 4.543 4.862 -0.319 RESID 101 (D): C 174.771 174.771 176.812 -2.041 RESID 101 (D): CA 53.914 53.914 53.097 0.817 RESID 101 (D): CB 40.789 40.789 40.713 0.076 RESID 101 (D): H 7.597 7.597 8.019 -0.422 RESID 102 (L): N 123.986 123.986 119.074 4.912 RESID 102 (L): HA 4.390 4.390 4.463 -0.073 RESID 102 (L): C 177.141 177.141 177.566 -0.425 RESID 102 (L): CA 57.660 57.660 57.193 0.467 RESID 102 (L): CB 42.660 42.660 41.369 1.291 RESID 102 (L): H 8.534 8.534 7.496 1.038 RESID 103 (S): N 112.339 112.339 115.037 -2.698 RESID 103 (S): HA 4.290 4.290 4.383 -0.093 RESID 103 (S): C 174.106 174.106 174.741 -0.635 RESID 103 (S): CA 60.945 60.945 60.998 -0.053 RESID 103 (S): CB 63.757 63.757 63.400 0.357 RESID 103 (S): H 7.867 7.867 8.332 -0.465 RESID 104 (T): N 123.070 123.070 115.641 7.429 RESID 104 (T): HA 5.373 5.373 4.400 0.973 RESID 104 (T): C 180.693 180.693 172.635 8.058 RESID 104 (T): CA 63.289 63.289 62.825 0.465 RESID 104 (T): CB 69.382 69.382 70.917 -1.535 RESID 104 (T): H 8.830 8.830 7.944 0.886 RESID 105 (F): N 122.582 122.582 120.450 2.132 RESID 105 (F): HA 5.470 5.470 4.857 0.613 RESID 105 (F): C 179.211 179.211 172.075 7.136 RESID 105 (F): CA 55.320 55.320 56.135 -0.815 RESID 105 (F): CB 41.790 41.790 41.105 0.685 RESID 105 (F): H 9.170 9.170 8.626 0.544 RESID 106 (A): N 119.567 119.567 120.937 -1.370 RESID 106 (A): C 175.603 175.603 174.848 0.755 RESID 106 (A): H 8.770 8.770 9.063 -0.293 RESID 107 (Y): N 109.933 109.933 117.739 -7.806 RESID 107 (Y): HA 4.920 4.920 4.922 -0.002 RESID 107 (Y): C 180.426 180.426 172.575 7.851 RESID 107 (Y): CA 57.080 57.080 56.011 1.069 RESID 107 (Y): CB 40.789 40.789 41.208 -0.419 RESID 107 (Y): H 7.950 7.950 8.679 -0.729 RESID 108 (I): N 120.613 120.613 117.616 2.997 RESID 108 (I): HA 5.370 5.370 4.746 0.624 RESID 108 (I): C 176.212 176.212 175.556 0.656 RESID 108 (I): CA 59.540 59.540 58.929 0.611 RESID 108 (I): CB 39.380 39.380 39.758 -0.378 RESID 108 (I): H 8.869 8.869 8.522 0.347 RESID 109 (T): N 116.505 116.505 114.873 1.632 RESID 109 (T): HA 5.669 5.669 4.675 0.994 RESID 109 (T): C 173.505 173.505 173.911 -0.406 RESID 109 (T): CA 59.070 59.070 61.135 -2.065 RESID 109 (T): H 9.489 9.489 8.049 1.440 RESID 110 (K): N 122.960 122.960 123.223 -0.263 RESID 110 (K): HA 4.460 4.460 4.005 0.455 RESID 110 (K): C 175.937 175.937 175.963 -0.026 RESID 110 (K): CA 55.789 55.789 57.606 -1.817 RESID 110 (K): CB 34.227 34.227 32.456 1.771 RESID 110 (K): H 7.831 7.831 8.753 -0.922 RESID 111 (D): N 127.409 127.409 122.096 5.313 RESID 111 (D): HA 4.781 4.781 4.870 -0.089 RESID 111 (D): C 176.396 176.396 177.405 -1.009 RESID 111 (D): CA 53.914 53.914 52.460 1.454 RESID 111 (D): CB 43.133 43.133 42.372 0.761 RESID 111 (D): H 8.769 8.769 8.566 0.203 RESID 112 (L): N 125.913 125.913 118.109 7.804 RESID 112 (L): HA 4.150 4.150 4.110 0.040 RESID 112 (L): C 178.553 178.553 177.486 1.067 RESID 112 (L): CA 57.190 57.190 58.066 -0.876 RESID 112 (L): CB 41.790 41.790 41.590 0.200 RESID 112 (L): H 8.593 8.593 8.506 0.087 RESID 113 (K): N 117.189 117.189 116.514 0.675 RESID 113 (K): HA 4.262 4.262 4.137 0.125 RESID 113 (K): C 177.180 177.180 176.421 0.759 RESID 113 (K): CA 58.133 58.133 56.491 1.642 RESID 113 (K): CB 32.820 32.820 32.451 0.369 RESID 113 (K): H 8.207 8.207 7.617 0.590 RESID 114 (S): N 112.492 112.492 113.610 -1.118 RESID 114 (S): CA 58.601 58.601 58.862 -0.261 RESID 114 (S): CB 65.164 65.164 62.250 2.914 RESID 114 (S): H 7.755 7.755 8.189 -0.434 RESID 115 (N): HA 4.389 4.389 4.794 -0.405 RESID 115 (N): C 174.203 174.203 175.014 -0.811 RESID 115 (N): CA 54.383 54.383 53.773 0.611 RESID 115 (N): CB 37.977 37.977 39.703 -1.726 RESID 116 (H): N 116.822 116.822 115.365 1.457 RESID 116 (H): HA 4.930 4.930 4.695 0.235 RESID 116 (H): C 173.898 173.898 173.319 0.579 RESID 116 (H): CA 54.910 54.910 55.825 -0.915 RESID 116 (H): CB 32.650 32.650 32.270 0.380 RESID 116 (H): H 7.690 7.690 7.825 -0.135 RESID 117 (H): N 118.253 118.253 119.536 -1.283 RESID 117 (H): HA 5.320 5.320 4.873 0.447 RESID 117 (H): C 173.695 173.695 173.691 0.004 RESID 117 (H): CA 56.350 56.350 55.765 0.585 RESID 117 (H): CB 32.350 32.350 30.090 2.260 RESID 117 (H): H 8.340 8.340 8.832 -0.492 RESID 118 (Y): N 118.301 118.301 123.696 -5.395 RESID 118 (Y): HA 5.010 5.010 4.899 0.111 RESID 118 (Y): C 173.530 173.530 174.820 -1.290 RESID 118 (Y): CA 56.730 56.730 56.688 0.042 RESID 118 (Y): CB 43.240 43.240 40.313 2.927 RESID 118 (Y): H 9.080 9.080 8.771 0.309 RESID 119 (C): N 121.015 121.015 120.868 0.147 RESID 119 (C): HA 5.063 5.063 4.421 0.642 RESID 119 (C): C 180.664 180.664 173.465 7.199 RESID 119 (C): CA 56.726 56.726 57.695 -0.969 RESID 119 (C): CB 29.539 29.539 28.853 0.686 RESID 119 (C): H 9.120 9.120 8.932 0.188 RESID 120 (H): N 110.134 110.134 122.807 -12.673 RESID 120 (H): HA 4.699 4.699 4.697 0.002 RESID 120 (H): C 180.776 180.776 173.320 7.456 RESID 120 (H): CA 55.320 55.320 54.041 1.279 RESID 120 (H): CB 32.352 32.352 30.991 1.361 RESID 120 (H): H 8.482 8.482 8.847 -0.365 RESID 121 (V): N 120.855 120.855 123.369 -2.514 RESID 121 (V): HA 4.350 4.350 4.037 0.313 RESID 121 (V): C 173.419 173.419 172.776 0.643 RESID 121 (V): CA 61.410 61.410 60.033 1.377 RESID 121 (V): CB 33.280 33.280 33.102 0.178 RESID 121 (V): H 7.929 7.929 8.486 -0.557 RESID 122 (F): N 124.384 124.384 127.682 -3.298 RESID 122 (F): HA 5.420 5.420 5.226 0.194 RESID 122 (F): C 174.876 174.876 174.561 0.315 RESID 122 (F): CA 55.320 55.320 54.522 0.798 RESID 122 (F): CB 44.540 44.540 43.040 1.500 RESID 122 (F): H 8.910 8.910 8.930 -0.020 RESID 123 (T): N 112.451 112.451 112.795 -0.344 RESID 123 (T): HA 5.147 5.147 4.513 0.634 RESID 123 (T): C 174.096 174.096 172.805 1.291 RESID 123 (T): CA 61.843 61.843 59.489 2.354 RESID 123 (T): CB 71.218 71.218 70.854 0.364 RESID 123 (T): H 8.668 8.668 8.890 -0.222 RESID 124 (A): N 128.922 128.922 125.365 3.557 RESID 124 (A): HA 4.720 4.720 4.528 0.192 RESID 124 (A): C 177.168 177.168 176.276 0.892 RESID 124 (A): CA 50.890 50.890 49.898 0.992 RESID 124 (A): CB 21.100 21.100 21.322 -0.222 RESID 124 (A): H 9.180 9.180 8.576 0.604 RESID 125 (F): N 115.427 115.427 119.051 -3.624 RESID 125 (F): HA 4.290 4.290 4.256 0.034 RESID 125 (F): C 174.703 174.703 175.449 -0.746 RESID 125 (F): CA 60.470 60.470 57.854 2.616 RESID 125 (F): CB 38.060 38.060 38.761 -0.701 RESID 125 (F): H 8.560 8.560 8.317 0.243 RESID 126 (D): N 115.745 115.745 118.659 -2.914 RESID 126 (D): HA 4.843 4.843 4.905 -0.062 RESID 126 (D): C 176.532 176.532 176.282 0.250 RESID 126 (D): CA 53.445 53.445 53.373 0.072 RESID 126 (D): CB 44.070 44.070 44.173 -0.103 RESID 126 (D): H 7.417 7.417 7.661 -0.244 RESID 127 (V): N 121.923 121.923 124.936 -3.013 RESID 127 (V): HA 3.590 3.590 3.716 -0.126 RESID 127 (V): C 176.863 176.863 177.127 -0.264 RESID 127 (V): CA 65.630 65.630 66.569 -0.939 RESID 127 (V): CB 31.830 31.830 32.328 -0.498 RESID 127 (V): H 8.508 8.508 8.630 -0.122 RESID 128 (N): N 118.851 118.851 117.564 1.287 RESID 128 (N): HA 4.476 4.476 4.333 0.143 RESID 128 (N): C 178.251 178.251 177.135 1.116 RESID 128 (N): CA 56.258 56.258 56.072 0.186 RESID 128 (N): CB 37.977 37.977 37.875 0.102 RESID 128 (N): H 8.207 8.207 8.580 -0.373 RESID 129 (L): N 122.549 122.549 120.829 1.720 RESID 129 (L): HA 4.210 4.210 3.576 0.634 RESID 129 (L): C 178.003 178.003 177.873 0.130 RESID 129 (L): CA 57.190 57.190 58.036 -0.846 RESID 129 (L): CB 41.790 41.790 41.730 0.060 RESID 129 (L): H 8.223 8.223 7.768 0.455 RESID 130 (A): N 120.036 120.036 121.437 -1.401 RESID 130 (A): HA 3.310 3.310 4.075 -0.765 RESID 130 (A): C 178.172 178.172 179.132 -0.960 RESID 130 (A): CA 55.780 55.780 55.364 0.416 RESID 130 (A): CB 19.070 19.070 18.123 0.947 RESID 130 (A): H 7.360 7.360 8.010 -0.650 RESID 131 (A): N 116.989 116.989 119.240 -2.251 RESID 131 (A): HA 3.710 3.710 3.918 -0.208 RESID 131 (A): C 180.163 180.163 179.688 0.475 RESID 131 (A): CA 55.780 55.780 54.549 1.231 RESID 131 (A): CB 17.830 17.830 18.072 -0.242 RESID 131 (A): H 7.360 7.360 8.166 -0.806 RESID 132 (E): N 119.462 119.462 119.869 -0.407 RESID 132 (E): HA 3.888 3.888 4.098 -0.210 RESID 132 (E): C 179.243 179.243 178.759 0.484 RESID 132 (E): CA 59.539 59.539 58.742 0.797 RESID 132 (E): CB 29.539 29.539 29.359 0.180 RESID 132 (E): H 7.673 7.673 8.199 -0.526 RESID 133 (I): N 123.218 123.218 121.090 2.128 RESID 133 (I): HA 2.780 2.780 3.667 -0.887 RESID 133 (I): C 177.421 177.421 178.025 -0.604 RESID 133 (I): CA 66.490 66.490 65.372 1.118 RESID 133 (I): CB 36.650 36.650 37.760 -1.110 RESID 133 (I): H 8.154 8.154 8.142 0.012 RESID 134 (I): N 118.244 118.244 119.497 -1.253 RESID 134 (I): HA 3.540 3.540 3.440 0.100 RESID 134 (I): C 179.385 179.385 177.703 1.682 RESID 134 (I): CA 63.280 63.280 64.456 -1.176 RESID 134 (I): CB 36.100 36.100 36.750 -0.650 RESID 134 (I): H 7.376 7.376 7.924 -0.548 RESID 135 (L): N 123.061 123.061 121.389 1.672 RESID 135 (L): HA 4.190 4.190 3.842 0.348 RESID 135 (L): C 179.858 179.858 178.625 1.233 RESID 135 (L): CA 58.190 58.190 58.905 -0.715 RESID 135 (L): CB 41.860 41.860 41.784 0.076 RESID 135 (L): H 8.036 8.036 8.127 -0.091 RESID 136 (T): N 119.647 119.647 115.546 4.101 RESID 136 (T): HA 3.725 3.725 3.911 -0.186 RESID 136 (T): C 176.088 176.088 176.627 -0.539 RESID 136 (T): CA 58.601 58.601 67.453 -8.852 RESID 136 (T): CB 67.976 67.976 68.767 -0.791 RESID 136 (T): H 8.508 8.508 8.204 0.304 RESID 137 (L): N 123.182 123.182 121.960 1.222 RESID 137 (L): HA 3.740 3.740 3.793 -0.053 RESID 137 (L): C 178.341 178.341 178.975 -0.634 RESID 137 (L): CA 58.260 58.260 58.393 -0.133 RESID 137 (L): CB 41.550 41.550 41.573 -0.023 RESID 137 (L): H 8.520 8.520 8.205 0.315 RESID 138 (G): N 105.266 105.266 105.281 -0.015 RESID 138 (G): C 176.973 176.973 176.125 0.848 RESID 138 (G): CA 47.351 47.351 47.140 0.211 RESID 138 (G): H 7.858 7.858 8.188 -0.330 RESID 139 (Q): N 123.485 123.485 122.318 1.167 RESID 139 (Q): C 177.891 177.891 178.474 -0.583 RESID 139 (Q): CA 58.601 58.601 58.455 0.147 RESID 139 (Q): CB 28.133 28.133 28.194 -0.061 RESID 139 (Q): H 8.195 8.195 8.547 -0.352 RESID 140 (A): N 122.754 122.754 121.069 1.685 RESID 140 (A): HA 3.709 3.709 4.262 -0.553 RESID 140 (A): C 178.987 178.987 179.318 -0.331 RESID 140 (A): CA 55.780 55.780 54.522 1.258 RESID 140 (A): CB 17.410 17.410 18.225 -0.815 RESID 140 (A): H 8.530 8.530 8.469 0.061 RESID 141 (F): N 116.275 116.275 119.703 -3.428 RESID 141 (F): HA 4.090 4.090 4.178 -0.088 RESID 141 (F): C 178.129 178.129 176.617 1.512 RESID 141 (F): CA 61.240 61.240 60.450 0.790 RESID 141 (F): CB 39.383 39.383 39.475 -0.092 RESID 141 (F): H 7.920 7.920 8.047 -0.127 RESID 142 (E): N 119.967 119.967 119.276 0.691 RESID 142 (E): HA 4.227 4.227 3.939 0.288 RESID 142 (E): C 179.250 179.250 179.021 0.229 RESID 142 (E): CA 59.539 59.539 58.247 1.292 RESID 142 (E): CB 29.539 29.539 29.600 -0.061 RESID 142 (E): H 7.713 7.713 8.611 -0.898 RESID 143 (V): N 120.189 120.189 119.553 0.636 RESID 143 (V): HA 3.683 3.683 3.780 -0.097 RESID 143 (V): C 178.066 178.066 176.176 1.890 RESID 143 (V): CA 66.570 66.570 64.121 2.449 RESID 143 (V): CB 31.883 31.883 32.068 -0.185 RESID 143 (V): H 8.608 8.608 7.668 0.940 RESID 144 (A): N 121.753 121.753 121.526 0.227 RESID 144 (A): HA 4.000 4.000 4.258 -0.258 RESID 144 (A): C 180.776 180.776 176.063 4.713 RESID 144 (A): CA 55.780 55.780 52.326 3.454 RESID 144 (A): CB 18.770 18.770 19.541 -0.771 RESID 144 (A): H 8.399 8.399 7.299 1.100 RESID 145 (Y): N 119.962 119.962 116.411 3.551 RESID 145 (Y): HA 4.190 4.190 4.772 -0.582 RESID 145 (Y): C 177.645 177.645 174.438 3.207 RESID 145 (Y): CA 60.880 60.880 56.104 4.776 RESID 145 (Y): CB 37.980 37.980 40.283 -2.303 RESID 145 (Y): H 8.190 8.190 8.138 0.052 N HA C CA CB H RESID 15 (I): ----- -0.334 0.185 1.365 1.760 ----- RESID 16 (A): 0.750 -0.017 -0.478 0.108 0.601 -0.012 RESID 17 (Q): 2.329 0.063 -1.019 -0.217 0.399 -0.664 RESID 18 (S): -1.309 -0.608 1.741 -0.399 -0.079 -0.309 RESID 19 (C): 0.417 -0.307 7.264 0.945 -0.822 -0.054 RESID 20 (D): 3.205 ----- ----- -0.568 -1.629 0.034 RESID 21 (Y): -0.204 -0.026 1.481 0.087 0.280 0.113 RESID 22 (K): -0.699 0.080 0.426 0.592 0.759 -0.058 RESID 23 (A): -4.193 0.323 -0.902 1.648 -0.886 0.139 RESID 24 (A): -1.525 0.701 0.793 0.422 0.075 0.106 RESID 25 (Y): -3.382 0.734 ----- -3.556 1.587 -0.379 RESID 26 (L): -1.041 -0.240 -0.909 0.375 -1.885 0.492 RESID 27 (G): 1.369 ----- 4.688 -1.454 ----- -1.827 RESID 28 (S): -2.154 0.570 ----- -1.130 -0.417 -0.382 RESID 29 (M): -3.322 0.017 0.015 0.170 0.926 -0.133 RESID 30 (L): 4.064 -0.263 0.816 2.452 0.356 0.322 RESID 31 (I): 2.658 -0.201 1.226 -1.127 -4.189 0.047 RESID 32 (K): ----- -0.050 0.129 3.135 -0.820 ----- RESID 33 (E): -2.430 0.424 -0.568 -1.880 1.976 -0.906 RESID 34 (L): 6.082 -0.215 -0.701 -0.190 0.287 0.318 RESID 35 (R): 2.582 -0.039 0.381 -0.401 0.291 -0.093 RESID 36 (G): -6.868 ----- ----- 1.463 ----- -1.132 RESID 37 (T): ----- -0.017 1.392 1.964 -0.367 ----- RESID 38 (E): -0.840 0.279 1.931 -0.020 0.254 -0.360 RESID 39 (S): 1.619 ----- -0.614 1.215 ----- -0.545 RESID 40 (T): ----- 0.260 -0.727 -0.826 -0.626 ----- RESID 41 (Q): 2.657 -0.196 0.340 0.998 0.058 -0.432 RESID 42 (D): -0.039 0.007 -0.581 0.455 1.838 0.116 RESID 43 (A): -0.578 -0.177 -0.317 0.528 1.162 -0.257 RESID 44 (C): -3.430 -0.016 -0.506 0.530 0.144 -0.125 RESID 45 (A): -1.504 0.006 -5.272 0.095 -0.174 -1.381 RESID 46 (K): 0.125 0.054 0.990 ----- ----- -0.071 RESID 47 (M): -0.833 0.121 1.340 -1.524 -1.707 0.606 RESID 48 (R): 1.946 -0.062 1.078 2.010 0.732 -0.335 RESID 49 (A): 1.404 -0.394 0.835 0.588 -1.550 -0.459 RESID 50 (N): -2.168 -0.040 -0.371 0.514 0.764 -0.383 RESID 51 (C): -2.437 0.078 0.286 2.477 0.794 -0.699 RESID 52 (Q): -1.801 0.145 ----- -1.351 0.959 -0.375 RESID 53 (K): -1.087 ----- ----- -0.839 0.457 0.002 RESID 55 (T): ----- 0.025 ----- 1.108 -0.273 ----- RESID 56 (E): -0.720 0.171 -0.533 -1.282 0.770 -0.277 RESID 57 (Q): 1.503 -0.170 0.616 -0.065 0.373 -0.045 RESID 58 (M): 1.394 -0.013 -0.724 -0.853 -1.422 0.289 RESID 59 (K): 3.154 0.230 -0.661 -0.866 0.284 -0.039 RESID 60 (K): 0.131 -0.106 2.332 0.736 -0.863 0.216 RESID 61 (V): -0.005 -0.195 0.529 1.843 -2.454 -0.428 RESID 62 (P): ----- -0.050 0.129 0.290 -0.930 ----- RESID 63 (T): -0.338 0.230 1.120 0.410 -0.670 -0.129 RESID 64 (I): 0.347 ----- ----- -0.658 0.474 0.683 RESID 65 (I): ----- 0.606 0.690 -1.010 0.966 ----- RESID 66 (L): -19.227 -0.035 -0.562 -0.238 1.786 0.362 RESID 67 (S): 1.372 0.343 1.074 0.553 -0.083 0.505 RESID 68 (V): 2.100 0.131 0.521 1.157 -0.733 0.432 RESID 69 (S): -2.330 -0.120 -1.862 1.174 2.375 0.004 RESID 70 (A): -8.768 -0.109 0.124 -0.281 -0.537 0.549 RESID 71 (K): -0.069 -0.134 1.394 1.456 -0.005 -0.245 RESID 72 (G): 0.593 ----- ----- 0.014 ----- -0.038 RESID 73 (V): 0.577 0.485 ----- 0.617 0.668 0.656 RESID 74 (K): -1.159 0.632 ----- -0.340 1.546 1.420 RESID 75 (F): 1.196 -0.026 ----- -2.391 -1.134 -0.678 RESID 76 (I): 0.387 0.118 1.063 -0.906 -1.051 0.321 RESID 77 (D): 2.879 -0.371 1.606 3.269 0.214 0.177 RESID 78 (A): 0.340 -0.283 0.008 0.719 0.041 -0.055 RESID 79 (T): 0.346 -0.086 -0.112 -0.370 -0.014 0.758 RESID 80 (N): 1.864 0.027 ----- 0.767 0.777 0.333 RESID 81 (K): -2.649 ----- -0.492 0.162 -1.043 -0.388 RESID 82 (N): 0.355 -0.092 1.435 1.273 -2.464 0.902 RESID 83 (I): 1.437 -0.207 0.811 2.662 1.459 0.277 RESID 84 (I): 1.134 -0.126 -0.091 -0.378 -0.711 0.052 RESID 85 (A): 1.537 ----- -0.652 -0.549 ----- -1.043 RESID 87 (H): ----- 0.358 1.534 ----- -0.016 ----- RESID 88 (E): 2.108 0.347 1.460 -0.320 0.116 0.767 RESID 89 (I): -1.413 0.096 -1.152 -2.633 0.536 -0.883 RESID 90 (R): -1.735 0.376 0.709 0.383 0.146 -0.222 RESID 91 (N): -0.616 0.295 -0.492 0.125 0.579 0.217 RESID 92 (I): -1.635 0.952 -1.268 -1.274 2.244 -0.495 RESID 93 (S): -2.416 0.346 6.047 -3.601 2.794 0.782 RESID 94 (C): -4.248 -0.751 1.396 1.156 -3.572 0.767 RESID 95 (A): -1.017 -0.178 3.370 0.861 -2.970 0.119 RESID 96 (A): 0.377 -0.060 1.208 0.491 1.258 0.248 RESID 97 (Q): -3.346 0.178 1.208 1.248 2.338 0.117 RESID 98 (D): 3.475 ----- -0.916 -0.189 0.419 0.153 RESID 99 (P): ----- -0.126 0.775 -0.055 0.227 ----- RESID 100 (E): -2.180 0.089 0.748 -1.734 2.082 -0.055 RESID 101 (D): 0.257 -0.319 -2.041 0.817 0.076 -0.422 RESID 102 (L): 4.912 -0.073 -0.425 0.467 1.291 1.038 RESID 103 (S): -2.698 -0.093 -0.635 -0.053 0.357 -0.465 RESID 104 (T): 7.429 0.973 8.058 0.465 -1.535 0.886 RESID 105 (F): 2.132 0.613 7.136 -0.815 0.685 0.544 RESID 106 (A): -1.370 ----- 0.755 ----- ----- -0.293 RESID 107 (Y): -7.806 -0.002 7.851 1.069 -0.419 -0.729 RESID 108 (I): 2.997 0.624 0.656 0.611 -0.378 0.347 RESID 109 (T): 1.632 0.994 -0.406 -2.065 ----- 1.440 RESID 110 (K): -0.263 0.455 -0.026 -1.817 1.771 -0.922 RESID 111 (D): 5.313 -0.089 -1.009 1.454 0.761 0.203 RESID 112 (L): 7.804 0.040 1.067 -0.876 0.200 0.087 RESID 113 (K): 0.675 0.125 0.759 1.642 0.369 0.590 RESID 114 (S): -1.118 ----- ----- -0.261 2.914 -0.434 RESID 115 (N): ----- -0.405 -0.811 0.611 -1.726 ----- RESID 116 (H): 1.457 0.235 0.579 -0.915 0.380 -0.135 RESID 117 (H): -1.283 0.447 0.004 0.585 2.260 -0.492 RESID 118 (Y): -5.395 0.111 -1.290 0.042 2.927 0.309 RESID 119 (C): 0.147 0.642 7.199 -0.969 0.686 0.188 RESID 120 (H): -12.673 0.002 7.456 1.279 1.361 -0.365 RESID 121 (V): -2.514 0.313 0.643 1.377 0.178 -0.557 RESID 122 (F): -3.298 0.194 0.315 0.798 1.500 -0.020 RESID 123 (T): -0.344 0.634 1.291 2.354 0.364 -0.222 RESID 124 (A): 3.557 0.192 0.892 0.992 -0.222 0.604 RESID 125 (F): -3.624 0.034 -0.746 2.616 -0.701 0.243 RESID 126 (D): -2.914 -0.062 0.250 0.072 -0.103 -0.244 RESID 127 (V): -3.013 -0.126 -0.264 -0.939 -0.498 -0.122 RESID 128 (N): 1.287 0.143 1.116 0.186 0.102 -0.373 RESID 129 (L): 1.720 0.634 0.130 -0.846 0.060 0.455 RESID 130 (A): -1.401 -0.765 -0.960 0.416 0.947 -0.650 RESID 131 (A): -2.251 -0.208 0.475 1.231 -0.242 -0.806 RESID 132 (E): -0.407 -0.210 0.484 0.797 0.180 -0.526 RESID 133 (I): 2.128 -0.887 -0.604 1.118 -1.110 0.012 RESID 134 (I): -1.253 0.100 1.682 -1.176 -0.650 -0.548 RESID 135 (L): 1.672 0.348 1.233 -0.715 0.076 -0.091 RESID 136 (T): 4.101 -0.186 -0.539 -8.852 -0.791 0.304 RESID 137 (L): 1.222 -0.053 -0.634 -0.133 -0.023 0.315 RESID 138 (G): -0.015 ----- 0.848 0.211 ----- -0.330 RESID 139 (Q): 1.167 ----- -0.583 0.147 -0.061 -0.352 RESID 140 (A): 1.685 -0.553 -0.331 1.258 -0.815 0.061 RESID 141 (F): -3.428 -0.088 1.512 0.790 -0.092 -0.127 RESID 142 (E): 0.691 0.288 0.229 1.292 -0.061 -0.898 RESID 143 (V): 0.636 -0.097 1.890 2.449 -0.185 0.940 RESID 144 (A): 0.227 -0.258 4.713 3.454 -0.771 1.100 RESID 145 (Y): 3.551 -0.582 3.207 4.776 -2.303 0.052 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 120 Average Difference: 0.280 +/- 3.397 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 121 Average Difference: -0.057 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 2.199 ppm Count: 116 Average Difference: -0.760 +/- 2.072 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 127 Average Difference: -0.216 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 121 Average Difference: -0.097 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 120 Average Difference: 0.029 +/- 0.542 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 124.408 -3.630 RESID 13 (K): C 176.476 176.476 176.749 -0.273 RESID 13 (K): CA 58.601 58.601 55.493 3.108 RESID 13 (K): CB 32.820 32.820 32.657 0.163 RESID 13 (K): H 7.984 7.984 8.578 -0.594 RESID 15 (I): HA 3.820 3.820 4.115 -0.295 RESID 15 (I): C 176.376 176.376 176.850 -0.474 RESID 15 (I): CA 63.570 63.570 60.917 2.652 RESID 15 (I): CB 39.380 39.380 36.308 3.072 RESID 16 (A): N 121.364 121.364 119.835 1.529 RESID 16 (A): HA 4.438 4.438 4.452 -0.014 RESID 16 (A): C 177.494 177.494 177.413 0.081 RESID 16 (A): CA 52.976 52.976 52.688 0.288 RESID 16 (A): CB 20.333 20.333 20.350 -0.017 RESID 16 (A): H 8.081 8.081 7.326 0.755 RESID 17 (Q): N 118.109 118.109 116.296 1.813 RESID 17 (Q): HA 4.573 4.573 4.507 0.066 RESID 17 (Q): C 173.632 173.632 174.657 -1.025 RESID 17 (Q): CA 54.851 54.851 55.163 -0.312 RESID 17 (Q): CB 30.477 30.477 30.300 0.177 RESID 17 (Q): H 7.550 7.550 8.239 -0.689 RESID 18 (S): N 112.384 112.384 112.800 -0.416 RESID 18 (S): HA 4.388 4.388 4.745 -0.357 RESID 18 (S): C 173.780 173.780 172.089 1.691 RESID 18 (S): CA 57.664 57.664 57.913 -0.249 RESID 18 (S): CB 65.164 65.164 65.165 -0.001 RESID 18 (S): H 7.666 7.666 7.954 -0.288 RESID 19 (C): N 120.116 120.116 120.877 -0.761 RESID 19 (C): HA 4.330 4.330 4.553 -0.223 RESID 19 (C): C 180.387 180.387 173.022 7.365 RESID 19 (C): CA 58.601 58.601 58.645 -0.044 RESID 19 (C): CB 30.008 30.008 31.163 -1.155 RESID 19 (C): H 8.835 8.835 8.687 0.148 RESID 20 (D): N 124.416 124.416 120.911 3.505 RESID 20 (D): CA 52.976 52.976 53.011 -0.035 RESID 20 (D): CB 42.195 42.195 45.437 -3.242 RESID 20 (D): H 7.847 7.847 7.749 0.098 RESID 21 (Y): N 121.296 121.296 119.821 1.475 RESID 21 (Y): HA 4.730 4.730 4.726 0.004 RESID 21 (Y): C 175.793 175.793 174.245 1.548 RESID 21 (Y): CA 57.200 57.200 56.911 0.289 RESID 21 (Y): CB 43.240 43.240 42.718 0.522 RESID 21 (Y): H 9.070 9.070 8.654 0.416 RESID 22 (K): N 122.820 122.820 122.132 0.688 RESID 22 (K): HA 5.192 5.192 5.256 -0.064 RESID 22 (K): C 175.793 175.793 175.727 0.066 RESID 22 (K): CA 56.258 56.258 55.920 0.338 RESID 22 (K): CB 33.758 33.758 32.938 0.820 RESID 22 (K): H 8.711 8.711 8.690 0.021 RESID 23 (A): N 123.073 123.073 126.790 -3.717 RESID 23 (A): HA 4.730 4.730 3.985 0.745 RESID 23 (A): C 174.515 174.515 175.182 -0.667 RESID 23 (A): CA 51.570 51.570 50.082 1.488 RESID 23 (A): CB 21.628 21.628 22.852 -1.224 RESID 23 (A): H 8.727 8.727 8.755 -0.028 RESID 24 (A): N 122.486 122.486 123.282 -0.796 RESID 24 (A): HA 5.181 5.181 4.822 0.359 RESID 24 (A): C 176.835 176.835 176.085 0.750 RESID 24 (A): CA 51.570 51.570 51.552 0.018 RESID 24 (A): CB 20.120 20.120 20.309 -0.189 RESID 24 (A): H 8.675 8.675 8.494 0.181 RESID 25 (Y): N 122.698 122.698 125.778 -3.080 RESID 25 (Y): HA 5.010 5.010 4.251 0.759 RESID 25 (Y): CA 54.340 54.340 55.337 -0.997 RESID 25 (Y): CB 39.850 39.850 37.964 1.886 RESID 25 (Y): H 8.270 8.270 8.449 -0.179 RESID 26 (L): N 127.997 127.997 128.747 -0.750 RESID 26 (L): HA 3.920 3.920 3.925 -0.005 RESID 26 (L): C 175.983 175.983 176.522 -0.539 RESID 26 (L): CA 56.726 56.726 56.278 0.448 RESID 26 (L): CB 41.070 41.070 42.758 -1.688 RESID 26 (L): H 8.700 8.700 7.983 0.717 RESID 27 (G): N 102.901 102.901 101.799 1.102 RESID 27 (G): C 176.219 176.219 171.312 4.907 RESID 27 (G): CA 43.601 43.601 44.616 -1.015 RESID 27 (G): H 5.891 5.891 7.779 -1.888 RESID 28 (S): N 111.551 111.551 114.423 -2.872 RESID 28 (S): HA 5.785 5.785 5.320 0.465 RESID 28 (S): CA 56.258 56.258 57.438 -1.180 RESID 28 (S): CB 65.632 65.632 66.393 -0.761 RESID 28 (S): H 7.981 7.981 8.208 -0.227 RESID 29 (M): N 119.493 119.493 122.295 -2.802 RESID 29 (M): HA 4.725 4.725 4.736 -0.011 RESID 29 (M): C 174.143 174.143 174.852 -0.709 RESID 29 (M): CA 54.036 54.036 54.352 -0.316 RESID 29 (M): CB 37.268 37.268 36.707 0.561 RESID 29 (M): H 8.704 8.704 8.947 -0.243 RESID 30 (L): N 128.150 128.150 125.622 2.528 RESID 30 (L): HA 3.785 3.785 3.793 -0.008 RESID 30 (L): C 175.857 175.857 175.322 0.535 RESID 30 (L): CA 56.250 56.250 55.070 1.180 RESID 30 (L): CB 42.660 42.660 41.605 1.055 RESID 30 (L): H 8.630 8.630 8.567 0.063 RESID 31 (I): N 127.723 127.723 128.112 -0.389 RESID 31 (I): HA 4.190 4.190 4.264 -0.074 RESID 31 (I): C 174.881 174.881 175.453 -0.572 RESID 31 (I): CA 57.660 57.660 59.356 -1.696 RESID 31 (I): CB 37.110 37.110 37.212 -0.101 RESID 31 (I): H 8.560 8.560 8.601 -0.041 RESID 32 (K): HA 4.055 4.055 4.011 0.044 RESID 32 (K): C 176.272 176.272 176.591 -0.319 RESID 32 (K): CA 58.601 58.601 58.715 -0.114 RESID 32 (K): CB 32.820 32.820 32.505 0.315 RESID 33 (E): N 118.638 118.638 119.683 -1.045 RESID 33 (E): HA 4.388 4.388 4.303 0.085 RESID 33 (E): C 173.962 173.962 175.196 -1.234 RESID 33 (E): CA 54.851 54.851 55.520 -0.668 RESID 33 (E): CB 30.945 30.945 29.363 1.582 RESID 33 (E): H 7.723 7.723 8.058 -0.335 RESID 34 (L): N 126.535 126.535 124.785 1.750 RESID 34 (L): HA 3.945 3.945 4.382 -0.437 RESID 34 (L): C 176.870 176.870 176.559 0.311 RESID 34 (L): CA 54.850 54.850 54.490 0.360 RESID 34 (L): CB 41.720 41.720 42.123 -0.403 RESID 34 (L): H 8.446 8.446 8.409 0.037 RESID 35 (R): N 128.447 128.447 122.648 5.799 RESID 35 (R): HA 4.555 4.555 4.554 0.001 RESID 35 (R): C 176.110 176.110 176.323 -0.213 RESID 35 (R): CA 54.851 54.851 55.100 -0.249 RESID 35 (R): CB 30.477 30.477 30.948 -0.471 RESID 35 (R): H 8.680 8.680 8.623 0.057 RESID 36 (G): N 107.406 107.406 112.816 -5.410 RESID 36 (G): CA 45.906 45.906 45.535 0.371 RESID 36 (G): H 7.182 7.182 8.701 -1.519 RESID 37 (T): HA 4.060 4.060 4.124 -0.064 RESID 37 (T): C 176.634 176.634 176.113 0.521 RESID 37 (T): CA 65.632 65.632 64.176 1.456 RESID 37 (T): CB 68.445 68.445 68.786 -0.341 RESID 38 (E): N 122.251 122.251 122.667 -0.416 RESID 38 (E): HA 4.126 4.126 3.905 0.221 RESID 38 (E): C 179.981 179.981 178.392 1.589 RESID 38 (E): CA 60.008 60.008 59.678 0.330 RESID 38 (E): CB 29.539 29.539 28.830 0.709 RESID 38 (E): H 8.450 8.450 8.349 0.101 RESID 39 (S): N 115.966 115.966 113.871 2.095 RESID 39 (S): C 175.991 175.991 176.420 -0.429 RESID 39 (S): CA 62.820 62.820 62.416 0.404 RESID 39 (S): H 7.522 7.522 7.718 -0.196 RESID 40 (T): HA 4.049 4.049 4.110 -0.061 RESID 40 (T): C 175.972 175.972 177.271 -1.299 RESID 40 (T): CA 66.101 66.101 65.321 0.780 RESID 40 (T): CB 67.976 67.976 68.417 -0.441 RESID 41 (Q): N 120.354 120.354 119.152 1.202 RESID 41 (Q): HA 3.759 3.759 4.202 -0.443 RESID 41 (Q): C 178.483 178.483 178.394 0.089 RESID 41 (Q): CA 60.476 60.476 58.264 2.212 RESID 41 (Q): CB 28.133 28.133 28.324 -0.191 RESID 41 (Q): H 8.271 8.271 8.176 0.095 RESID 42 (D): N 120.757 120.757 121.096 -0.339 RESID 42 (D): HA 4.359 4.359 4.464 -0.105 RESID 42 (D): C 177.480 177.480 178.027 -0.547 RESID 42 (D): CA 57.664 57.664 56.899 0.765 RESID 42 (D): CB 42.195 42.195 40.712 1.483 RESID 42 (D): H 7.954 7.954 8.090 -0.136 RESID 43 (A): N 120.587 120.587 122.191 -1.604 RESID 43 (A): HA 3.990 3.990 4.184 -0.194 RESID 43 (A): C 179.767 179.767 179.624 0.143 RESID 43 (A): CA 55.320 55.320 55.145 0.175 RESID 43 (A): CB 19.230 19.230 18.404 0.826 RESID 43 (A): H 7.842 7.842 8.367 -0.525 RESID 44 (C): N 115.428 115.428 117.785 -2.357 RESID 44 (C): HA 3.895 3.895 3.935 -0.040 RESID 44 (C): C 176.076 176.076 176.634 -0.558 RESID 44 (C): CA 64.695 64.695 63.612 1.083 RESID 44 (C): CB 27.664 27.664 27.845 -0.181 RESID 44 (C): H 7.900 7.900 8.425 -0.525 RESID 45 (A): N 120.487 120.487 122.461 -1.974 RESID 45 (A): HA 4.000 4.000 3.947 0.053 RESID 45 (A): C 173.506 173.506 178.898 -5.392 RESID 45 (A): CA 55.320 55.320 55.288 0.031 RESID 45 (A): CB 17.940 17.940 18.065 -0.125 RESID 45 (A): H 7.250 7.250 8.056 -0.806 RESID 46 (K): N 119.267 119.267 119.585 -0.318 RESID 46 (K): HA 3.947 3.947 3.938 0.009 RESID 46 (K): C 179.561 179.561 178.825 0.736 RESID 46 (K): H 8.102 8.102 8.236 -0.134 RESID 47 (M): N 118.009 118.009 118.170 -0.161 RESID 47 (M): HA 4.214 4.214 4.048 0.166 RESID 47 (M): C 179.526 179.526 178.116 1.410 RESID 47 (M): CA 57.195 57.195 58.659 -1.464 RESID 47 (M): CB 30.945 30.945 32.614 -1.669 RESID 47 (M): H 8.585 8.585 8.136 0.449 RESID 48 (R): N 119.962 119.962 119.848 0.114 RESID 48 (R): HA 3.856 3.856 4.000 -0.144 RESID 48 (R): C 178.875 178.875 178.426 0.449 RESID 48 (R): CA 60.945 60.945 59.468 1.477 RESID 48 (R): CB 30.477 30.477 30.047 0.430 RESID 48 (R): H 8.190 8.190 8.445 -0.255 RESID 49 (A): N 120.640 120.640 119.964 0.676 RESID 49 (A): HA 3.743 3.743 4.344 -0.601 RESID 49 (A): C 180.169 180.169 178.964 1.205 RESID 49 (A): CA 54.851 54.851 54.168 0.683 RESID 49 (A): CB 17.821 17.821 18.479 -0.658 RESID 49 (A): H 7.671 7.671 8.428 -0.757 RESID 50 (N): N 116.063 116.063 116.365 -0.302 RESID 50 (N): HA 4.474 4.474 4.706 -0.232 RESID 50 (N): C 177.084 177.084 176.103 0.981 RESID 50 (N): CA 55.789 55.789 54.858 0.931 RESID 50 (N): CB 38.914 38.914 38.783 0.131 RESID 50 (N): H 7.893 7.893 8.234 -0.341 RESID 51 (C): N 116.884 116.884 118.149 -1.265 RESID 51 (C): HA 4.306 4.306 4.446 -0.140 RESID 51 (C): C 175.002 175.002 176.490 -1.488 RESID 51 (C): CA 61.414 61.414 60.322 1.092 RESID 51 (C): CB 27.664 27.664 28.474 -0.810 RESID 51 (C): H 7.770 7.770 8.326 -0.556 RESID 52 (Q): N 117.831 117.831 121.640 -3.809 RESID 52 (Q): HA 4.228 4.228 4.066 0.162 RESID 52 (Q): CA 56.726 56.726 58.414 -1.688 RESID 52 (Q): CB 29.070 29.070 27.926 1.144 RESID 52 (Q): H 7.796 7.796 8.121 -0.325 RESID 53 (K): N 118.841 118.841 116.230 2.611 RESID 53 (K): CA 57.195 57.195 57.671 -0.476 RESID 53 (K): CB 33.289 33.289 32.259 1.030 RESID 53 (K): H 7.686 7.686 7.886 -0.200 RESID 55 (T): HA 4.304 4.304 4.190 0.114 RESID 55 (T): CA 63.757 63.757 64.222 -0.465 RESID 55 (T): CB 68.914 68.914 68.574 0.340 RESID 56 (E): N 120.861 120.861 119.996 0.865 RESID 56 (E): HA 4.147 4.147 4.160 -0.013 RESID 56 (E): C 177.656 177.656 177.319 0.337 RESID 56 (E): CA 58.133 58.133 58.412 -0.279 RESID 56 (E): CB 30.008 30.008 28.642 1.366 RESID 56 (E): H 8.311 8.311 8.444 -0.133 RESID 57 (Q): N 118.397 118.397 119.107 -0.710 RESID 57 (Q): HA 4.142 4.142 4.158 -0.016 RESID 57 (Q): C 177.275 177.275 177.210 0.065 RESID 57 (Q): CA 57.664 57.664 57.937 -0.273 RESID 57 (Q): CB 29.070 29.070 29.108 -0.038 RESID 57 (Q): H 7.899 7.899 8.062 -0.162 RESID 58 (M): N 118.897 118.897 113.686 5.211 RESID 58 (M): HA 4.350 4.350 4.574 -0.224 RESID 58 (M): C 177.172 177.172 176.475 0.697 RESID 58 (M): CA 56.726 56.726 55.721 1.005 RESID 58 (M): CB 32.196 32.196 33.685 -1.489 RESID 58 (M): H 8.036 8.036 7.495 0.541 RESID 59 (K): N 119.779 119.779 119.687 0.092 RESID 59 (K): HA 4.231 4.231 4.002 0.229 RESID 59 (K): C 176.676 176.676 174.823 1.853 RESID 59 (K): CA 57.195 57.195 57.691 -0.496 RESID 59 (K): CB 32.820 32.820 30.684 2.136 RESID 59 (K): H 7.901 7.901 8.043 -0.142 RESID 60 (K): N 119.993 119.993 115.522 4.471 RESID 60 (K): HA 4.335 4.335 4.319 0.016 RESID 60 (K): C 176.336 176.336 173.847 2.489 RESID 60 (K): CA 56.258 56.258 55.675 0.583 RESID 60 (K): CB 32.820 32.820 34.438 -1.618 RESID 60 (K): H 7.877 7.877 7.492 0.385 RESID 61 (V): N 122.649 122.649 121.172 1.477 RESID 61 (V): HA 4.380 4.380 4.470 -0.090 RESID 61 (V): C 174.210 174.210 174.195 0.015 RESID 61 (V): CA 60.000 60.000 59.261 0.739 RESID 61 (V): CB 32.350 32.350 33.815 -1.464 RESID 61 (V): H 7.708 7.708 8.188 -0.480 RESID 62 (P): HA 4.663 4.663 4.684 -0.021 RESID 62 (P): C 176.656 176.656 176.281 0.375 RESID 62 (P): CA 62.820 62.820 62.565 0.255 RESID 62 (P): CB 31.883 31.883 32.835 -0.952 RESID 63 (T): N 117.155 117.155 117.462 -0.307 RESID 63 (T): HA 4.830 4.830 4.852 -0.022 RESID 63 (T): C 174.682 174.682 173.804 0.878 RESID 63 (T): CA 62.820 62.820 62.969 -0.149 RESID 63 (T): CB 69.382 69.382 70.430 -1.048 RESID 63 (T): H 8.303 8.303 8.649 -0.346 RESID 64 (I): N 121.004 121.004 120.463 0.541 RESID 64 (I): CA 58.600 58.600 59.746 -1.146 RESID 64 (I): CB 42.690 42.690 42.480 0.210 RESID 64 (I): H 9.348 9.348 8.858 0.490 RESID 65 (I): HA 4.740 4.740 4.174 0.566 RESID 65 (I): C 175.378 175.378 174.558 0.820 RESID 65 (I): CA 60.080 60.080 61.076 -0.996 RESID 65 (I): CB 38.750 38.750 37.897 0.853 RESID 66 (L): N 110.343 110.343 129.812 -19.469 RESID 66 (L): HA 4.850 4.850 4.780 0.070 RESID 66 (L): C 174.982 174.982 175.568 -0.586 RESID 66 (L): CA 53.910 53.910 54.382 -0.472 RESID 66 (L): CB 44.230 44.230 42.865 1.365 RESID 66 (L): H 9.610 9.610 9.175 0.435 RESID 67 (S): N 120.990 120.990 119.691 1.299 RESID 67 (S): HA 5.405 5.405 4.995 0.410 RESID 67 (S): C 174.405 174.405 173.090 1.315 RESID 67 (S): CA 57.195 57.195 56.749 0.445 RESID 67 (S): CB 64.695 64.695 64.555 0.140 RESID 67 (S): H 9.260 9.260 8.603 0.657 RESID 68 (V): N 128.176 128.176 126.597 1.579 RESID 68 (V): HA 4.493 4.493 4.337 0.156 RESID 68 (V): C 173.891 173.891 172.993 0.898 RESID 68 (V): CA 62.350 62.350 61.035 1.315 RESID 68 (V): CB 33.750 33.750 34.209 -0.459 RESID 68 (V): H 9.225 9.225 9.075 0.150 RESID 69 (S): N 121.697 121.697 123.556 -1.859 RESID 69 (S): HA 4.837 4.837 4.877 -0.040 RESID 69 (S): C 173.188 173.188 174.827 -1.639 RESID 69 (S): CA 57.195 57.195 55.327 1.868 RESID 69 (S): CB 67.976 67.976 65.256 2.720 RESID 69 (S): H 8.869 8.869 8.791 0.078 RESID 70 (A): N 118.689 118.689 128.391 -9.702 RESID 70 (A): HA 4.150 4.150 4.236 -0.086 RESID 70 (A): C 176.714 176.714 177.165 -0.451 RESID 70 (A): CA 53.910 53.910 54.040 -0.130 RESID 70 (A): CB 18.600 18.600 18.889 -0.289 RESID 70 (A): H 8.810 8.810 9.270 -0.460 RESID 71 (K): N 112.633 112.633 115.725 -3.092 RESID 71 (K): HA 4.275 4.275 4.356 -0.081 RESID 71 (K): C 177.033 177.033 175.815 1.218 RESID 71 (K): CA 57.195 57.195 55.951 1.244 RESID 71 (K): CB 33.289 33.289 32.884 0.405 RESID 71 (K): H 7.830 7.830 8.233 -0.403 RESID 72 (G): N 108.432 108.432 107.191 1.241 RESID 72 (G): CA 45.476 45.476 45.148 0.328 RESID 72 (G): H 7.685 7.685 7.692 -0.007 RESID 73 (V): N 120.414 120.414 116.539 3.875 RESID 73 (V): HA 5.000 5.000 4.653 0.347 RESID 73 (V): CA 60.470 60.470 59.370 1.099 RESID 73 (V): CB 35.630 35.630 35.011 0.619 RESID 73 (V): H 8.620 8.620 7.849 0.771 RESID 74 (K): N 125.257 125.257 125.234 0.023 RESID 74 (K): HA 5.016 5.016 4.611 0.405 RESID 74 (K): CA 54.383 54.383 53.956 0.427 RESID 74 (K): CB 36.570 36.570 36.358 0.212 RESID 74 (K): H 8.783 8.783 7.490 1.293 RESID 75 (F): N 119.414 119.414 118.457 0.957 RESID 75 (F): HA 5.700 5.700 5.499 0.201 RESID 75 (F): CA 53.920 53.920 56.693 -2.773 RESID 75 (F): CB 40.610 40.610 41.188 -0.578 RESID 75 (F): H 8.432 8.432 8.919 -0.487 RESID 76 (I): N 121.430 121.430 120.928 0.502 RESID 76 (I): HA 4.840 4.840 4.737 0.103 RESID 76 (I): C 175.249 175.249 174.245 1.004 RESID 76 (I): CA 59.070 59.070 59.574 -0.504 RESID 76 (I): CB 41.220 41.220 41.695 -0.475 RESID 76 (I): H 8.960 8.960 8.323 0.637 RESID 77 (D): N 125.744 125.744 123.829 1.915 RESID 77 (D): HA 4.563 4.563 5.014 -0.451 RESID 77 (D): C 177.569 177.569 175.733 1.836 RESID 77 (D): CA 55.789 55.789 52.821 2.968 RESID 77 (D): CB 43.601 43.601 43.353 0.248 RESID 77 (D): H 8.750 8.750 8.253 0.497 RESID 78 (A): N 128.632 128.632 128.695 -0.063 RESID 78 (A): HA 3.970 3.970 4.366 -0.396 RESID 78 (A): C 178.052 178.052 178.253 -0.201 RESID 78 (A): CA 54.830 54.830 54.041 0.789 RESID 78 (A): CB 18.793 18.793 18.622 0.171 RESID 78 (A): H 8.700 8.700 8.822 -0.122 RESID 79 (T): N 113.087 113.087 114.130 -1.043 RESID 79 (T): HA 4.194 4.194 4.257 -0.063 RESID 79 (T): C 175.587 175.587 175.924 -0.337 RESID 79 (T): CA 64.695 64.695 65.621 -0.926 RESID 79 (T): CB 69.382 69.382 69.519 -0.137 RESID 79 (T): H 8.779 8.779 8.441 0.338 RESID 80 (N): N 118.434 118.434 117.665 0.769 RESID 80 (N): HA 4.737 4.737 4.803 -0.066 RESID 80 (N): CA 53.445 53.445 53.234 0.211 RESID 80 (N): CB 39.383 39.383 39.247 0.136 RESID 80 (N): H 8.584 8.584 8.291 0.293 RESID 81 (K): N 112.429 112.429 114.834 -2.405 RESID 81 (K): C 174.909 174.909 175.430 -0.521 RESID 81 (K): CA 57.664 57.664 57.596 0.068 RESID 81 (K): CB 28.602 28.602 30.035 -1.433 RESID 81 (K): H 7.966 7.966 8.492 -0.526 RESID 82 (N): N 116.806 116.806 116.272 0.534 RESID 82 (N): HA 4.590 4.590 4.777 -0.187 RESID 82 (N): C 174.999 174.999 174.346 0.653 RESID 82 (N): CA 52.976 52.976 51.860 1.116 RESID 82 (N): CB 38.445 38.445 40.756 -2.311 RESID 82 (N): H 8.455 8.455 7.669 0.786 RESID 83 (I): N 122.447 122.447 121.919 0.528 RESID 83 (I): HA 4.030 4.030 4.175 -0.145 RESID 83 (I): C 176.572 176.572 176.051 0.521 RESID 83 (I): CA 62.350 62.350 61.542 0.808 RESID 83 (I): CB 37.970 37.970 37.307 0.663 RESID 83 (I): H 8.650 8.650 8.470 0.180 RESID 84 (I): N 129.339 129.339 128.756 0.583 RESID 84 (I): HA 3.920 3.920 4.077 -0.157 RESID 84 (I): C 175.873 175.873 175.985 -0.112 RESID 84 (I): CA 62.810 62.810 61.582 1.228 RESID 84 (I): CB 38.840 38.840 38.342 0.498 RESID 84 (I): H 8.930 8.930 8.524 0.406 RESID 85 (A): N 118.867 118.867 117.602 1.265 RESID 85 (A): C 174.100 174.100 174.571 -0.471 RESID 85 (A): CA 51.570 51.570 52.323 -0.753 RESID 85 (A): H 7.048 7.048 8.178 -1.130 RESID 87 (H): HA 5.154 5.154 4.936 0.218 RESID 87 (H): C 174.986 174.986 173.629 1.357 RESID 87 (H): CB 34.350 34.350 31.736 2.614 RESID 88 (E): N 125.372 125.372 120.134 5.238 RESID 88 (E): HA 4.521 4.521 4.288 0.233 RESID 88 (E): C 179.047 179.047 178.191 0.856 RESID 88 (E): CA 56.726 56.726 56.328 0.398 RESID 88 (E): CB 30.477 30.477 30.614 -0.137 RESID 88 (E): H 9.106 9.106 8.725 0.381 RESID 89 (I): N 124.132 124.132 124.371 -0.239 RESID 89 (I): HA 4.019 4.019 3.895 0.124 RESID 89 (I): C 176.095 176.095 177.553 -1.458 RESID 89 (I): CA 62.351 62.351 64.593 -2.241 RESID 89 (I): CB 38.914 38.914 38.007 0.907 RESID 89 (I): H 8.055 8.055 8.847 -0.792 RESID 90 (R): N 116.949 116.949 116.424 0.525 RESID 90 (R): HA 4.338 4.338 3.981 0.357 RESID 90 (R): C 176.578 176.578 176.334 0.244 RESID 90 (R): CA 57.664 57.664 57.862 -0.198 RESID 90 (R): CB 29.070 29.070 28.899 0.171 RESID 90 (R): H 8.045 8.045 8.495 -0.450 RESID 91 (N): N 116.320 116.320 116.340 -0.020 RESID 91 (N): HA 5.153 5.153 4.663 0.490 RESID 91 (N): C 174.595 174.595 175.879 -1.284 RESID 91 (N): CA 52.508 52.508 54.047 -1.540 RESID 91 (N): CB 39.852 39.852 39.708 0.144 RESID 91 (N): H 8.067 8.067 7.792 0.275 RESID 92 (I): N 122.441 122.441 121.516 0.925 RESID 92 (I): HA 5.073 5.073 3.818 1.255 RESID 92 (I): C 175.229 175.229 176.260 -1.031 RESID 92 (I): CA 61.880 61.880 62.745 -0.865 RESID 92 (I): CB 39.850 39.850 37.918 1.932 RESID 92 (I): H 7.483 7.483 7.871 -0.388 RESID 93 (S): N 120.329 120.329 123.786 -3.457 RESID 93 (S): HA 4.684 4.684 4.321 0.363 RESID 93 (S): C 180.744 180.744 174.516 6.228 RESID 93 (S): CA 57.664 57.664 60.571 -2.907 RESID 93 (S): CB 66.570 66.570 63.898 2.672 RESID 93 (S): H 9.545 9.545 8.368 1.177 RESID 94 (C): N 110.900 110.900 115.823 -4.923 RESID 94 (C): HA 3.812 3.812 4.494 -0.682 RESID 94 (C): C 173.973 173.973 172.634 1.339 RESID 94 (C): CA 59.539 59.539 57.924 1.615 RESID 94 (C): CB 26.258 26.258 30.334 -4.076 RESID 94 (C): H 8.858 8.858 8.091 0.767 RESID 95 (A): N 121.379 121.379 122.780 -1.401 RESID 95 (A): HA 4.430 4.430 4.610 -0.180 RESID 95 (A): C 178.098 178.098 175.059 3.039 RESID 95 (A): CA 52.650 52.650 51.712 0.938 RESID 95 (A): CB 19.300 19.300 21.689 -2.389 RESID 95 (A): H 8.360 8.360 8.217 0.143 RESID 96 (A): N 122.576 122.576 122.636 -0.060 RESID 96 (A): HA 4.680 4.680 4.699 -0.019 RESID 96 (A): C 175.716 175.716 174.742 0.974 RESID 96 (A): CA 52.440 52.440 52.137 0.303 RESID 96 (A): CB 22.700 22.700 21.998 0.702 RESID 96 (A): H 9.080 9.080 8.743 0.337 RESID 97 (Q): N 116.903 116.903 121.107 -4.204 RESID 97 (Q): HA 4.930 4.930 4.783 0.147 RESID 97 (Q): C 175.270 175.270 174.420 0.850 RESID 97 (Q): CA 54.851 54.851 53.410 1.441 RESID 97 (Q): CB 33.758 33.758 31.380 2.378 RESID 97 (Q): H 8.369 8.369 8.362 0.007 RESID 98 (D): N 124.971 124.971 121.073 3.898 RESID 98 (D): C 175.217 175.217 175.996 -0.779 RESID 98 (D): CA 52.039 52.039 51.721 0.319 RESID 98 (D): CB 42.195 42.195 40.082 2.113 RESID 98 (D): H 8.395 8.395 8.427 -0.032 RESID 99 (P): HA 4.234 4.234 4.376 -0.142 RESID 99 (P): C 178.433 178.433 178.293 0.140 RESID 99 (P): CA 64.695 64.695 65.134 -0.439 RESID 99 (P): CB 32.352 32.352 31.923 0.429 RESID 100 (E): N 116.223 116.223 118.630 -2.407 RESID 100 (E): HA 4.220 4.220 4.108 0.112 RESID 100 (E): C 176.678 176.678 176.261 0.417 RESID 100 (E): CA 56.726 56.726 58.577 -1.851 RESID 100 (E): CB 30.945 30.945 28.679 2.266 RESID 100 (E): H 8.643 8.643 8.787 -0.144 RESID 101 (D): N 119.053 119.053 119.538 -0.485 RESID 101 (D): HA 4.543 4.543 4.879 -0.336 RESID 101 (D): C 174.771 174.771 176.410 -1.639 RESID 101 (D): CA 53.914 53.914 52.872 1.042 RESID 101 (D): CB 40.789 40.789 41.143 -0.354 RESID 101 (D): H 7.597 7.597 8.002 -0.405 RESID 102 (L): N 123.986 123.986 121.528 2.458 RESID 102 (L): HA 4.390 4.390 4.299 0.091 RESID 102 (L): C 177.141 177.141 177.279 -0.138 RESID 102 (L): CA 57.660 57.660 56.693 0.967 RESID 102 (L): CB 42.660 42.660 41.516 1.144 RESID 102 (L): H 8.534 8.534 7.415 1.119 RESID 103 (S): N 112.339 112.339 110.726 1.613 RESID 103 (S): HA 4.290 4.290 4.446 -0.156 RESID 103 (S): C 174.106 174.106 174.685 -0.579 RESID 103 (S): CA 60.945 60.945 60.812 0.133 RESID 103 (S): CB 63.757 63.757 63.621 0.136 RESID 103 (S): H 7.867 7.867 8.303 -0.436 RESID 104 (T): N 123.070 123.070 117.100 5.970 RESID 104 (T): HA 5.373 5.373 4.403 0.970 RESID 104 (T): C 180.693 180.693 173.150 7.543 RESID 104 (T): CA 63.289 63.289 63.079 0.210 RESID 104 (T): CB 69.382 69.382 70.130 -0.748 RESID 104 (T): H 8.830 8.830 7.977 0.853 RESID 105 (F): N 122.582 122.582 120.300 2.282 RESID 105 (F): HA 5.470 5.470 5.869 -0.399 RESID 105 (F): C 179.211 179.211 172.971 6.240 RESID 105 (F): CA 55.320 55.320 55.526 -0.206 RESID 105 (F): CB 41.790 41.790 42.100 -0.310 RESID 105 (F): H 9.170 9.170 8.472 0.698 RESID 106 (A): N 119.567 119.567 120.452 -0.885 RESID 106 (A): C 175.603 175.603 175.005 0.598 RESID 106 (A): H 8.770 8.770 9.211 -0.441 RESID 107 (Y): N 109.933 109.933 118.947 -9.014 RESID 107 (Y): HA 4.920 4.920 5.436 -0.516 RESID 107 (Y): C 180.426 180.426 173.228 7.198 RESID 107 (Y): CA 57.080 57.080 54.791 2.289 RESID 107 (Y): CB 40.789 40.789 41.413 -0.624 RESID 107 (Y): H 7.950 7.950 9.652 -1.702 RESID 108 (I): N 120.613 120.613 118.542 2.071 RESID 108 (I): HA 5.370 5.370 4.966 0.404 RESID 108 (I): C 176.212 176.212 175.868 0.344 RESID 108 (I): CA 59.540 59.540 59.095 0.445 RESID 108 (I): CB 39.380 39.380 38.600 0.780 RESID 108 (I): H 8.869 8.869 8.770 0.099 RESID 109 (T): N 116.505 116.505 115.292 1.213 RESID 109 (T): HA 5.669 5.669 4.628 1.041 RESID 109 (T): C 173.505 173.505 173.255 0.250 RESID 109 (T): CA 59.070 59.070 60.206 -1.136 RESID 109 (T): H 9.489 9.489 8.337 1.152 RESID 110 (K): N 122.960 122.960 120.034 2.926 RESID 110 (K): HA 4.460 4.460 4.428 0.032 RESID 110 (K): C 175.937 175.937 175.962 -0.025 RESID 110 (K): CA 55.789 55.789 56.378 -0.589 RESID 110 (K): CB 34.227 34.227 33.374 0.853 RESID 110 (K): H 7.831 7.831 8.139 -0.308 RESID 111 (D): N 127.409 127.409 120.600 6.809 RESID 111 (D): HA 4.781 4.781 4.690 0.091 RESID 111 (D): C 176.396 176.396 177.445 -1.049 RESID 111 (D): CA 53.914 53.914 52.146 1.768 RESID 111 (D): CB 43.133 43.133 42.498 0.634 RESID 111 (D): H 8.769 8.769 8.110 0.659 RESID 112 (L): N 125.913 125.913 125.494 0.419 RESID 112 (L): HA 4.150 4.150 4.179 -0.029 RESID 112 (L): C 178.553 178.553 176.379 2.174 RESID 112 (L): CA 57.190 57.190 57.289 -0.099 RESID 112 (L): CB 41.790 41.790 42.147 -0.357 RESID 112 (L): H 8.593 8.593 8.615 -0.022 RESID 113 (K): N 117.189 117.189 118.584 -1.395 RESID 113 (K): HA 4.262 4.262 4.336 -0.074 RESID 113 (K): C 177.180 177.180 175.303 1.877 RESID 113 (K): CA 58.133 58.133 56.578 1.555 RESID 113 (K): CB 32.820 32.820 33.010 -0.190 RESID 113 (K): H 8.207 8.207 8.299 -0.092 RESID 114 (S): N 112.492 112.492 112.508 -0.016 RESID 114 (S): CA 58.601 58.601 57.205 1.396 RESID 114 (S): CB 65.164 65.164 64.985 0.179 RESID 114 (S): H 7.755 7.755 7.541 0.214 RESID 115 (N): HA 4.389 4.389 4.493 -0.104 RESID 115 (N): C 174.203 174.203 175.387 -1.184 RESID 115 (N): CA 54.383 54.383 53.977 0.406 RESID 115 (N): CB 37.977 37.977 38.087 -0.110 RESID 116 (H): N 116.822 116.822 120.041 -3.219 RESID 116 (H): HA 4.930 4.930 4.364 0.566 RESID 116 (H): C 173.898 173.898 175.858 -1.960 RESID 116 (H): CA 54.910 54.910 55.608 -0.698 RESID 116 (H): CB 32.650 32.650 30.101 2.549 RESID 116 (H): H 7.690 7.690 7.467 0.223 RESID 117 (H): N 118.253 118.253 120.016 -1.763 RESID 117 (H): HA 5.320 5.320 4.556 0.764 RESID 117 (H): C 173.695 173.695 174.739 -1.044 RESID 117 (H): CA 56.350 56.350 56.942 -0.592 RESID 117 (H): CB 32.350 32.350 28.241 4.109 RESID 117 (H): H 8.340 8.340 8.728 -0.388 RESID 118 (Y): N 118.301 118.301 124.604 -6.303 RESID 118 (Y): HA 5.010 5.010 4.707 0.303 RESID 118 (Y): C 173.530 173.530 174.344 -0.814 RESID 118 (Y): CA 56.730 56.730 57.944 -1.214 RESID 118 (Y): CB 43.240 43.240 40.578 2.662 RESID 118 (Y): H 9.080 9.080 8.436 0.644 RESID 119 (C): N 121.015 121.015 124.337 -3.322 RESID 119 (C): HA 5.063 5.063 4.507 0.556 RESID 119 (C): C 180.664 180.664 173.835 6.829 RESID 119 (C): CA 56.726 56.726 58.238 -1.512 RESID 119 (C): CB 29.539 29.539 28.499 1.040 RESID 119 (C): H 9.120 9.120 9.004 0.116 RESID 120 (H): N 110.134 110.134 128.763 -18.629 RESID 120 (H): HA 4.699 4.699 4.865 -0.166 RESID 120 (H): C 180.776 180.776 173.492 7.284 RESID 120 (H): CA 55.320 55.320 55.446 -0.126 RESID 120 (H): CB 32.352 32.352 32.352 -0.000 RESID 120 (H): H 8.482 8.482 9.181 -0.699 RESID 121 (V): N 120.855 120.855 125.061 -4.206 RESID 121 (V): HA 4.350 4.350 4.553 -0.203 RESID 121 (V): C 173.419 173.419 173.155 0.264 RESID 121 (V): CA 61.410 61.410 60.773 0.637 RESID 121 (V): CB 33.280 33.280 34.324 -1.044 RESID 121 (V): H 7.929 7.929 9.036 -1.107 RESID 122 (F): N 124.384 124.384 128.191 -3.807 RESID 122 (F): HA 5.420 5.420 5.036 0.384 RESID 122 (F): C 174.876 174.876 173.976 0.900 RESID 122 (F): CA 55.320 55.320 56.312 -0.992 RESID 122 (F): CB 44.540 44.540 43.627 0.913 RESID 122 (F): H 8.910 8.910 9.304 -0.394 RESID 123 (T): N 112.451 112.451 116.136 -3.685 RESID 123 (T): HA 5.147 5.147 4.316 0.831 RESID 123 (T): C 174.096 174.096 172.690 1.406 RESID 123 (T): CA 61.843 61.843 59.360 2.483 RESID 123 (T): CB 71.218 71.218 70.573 0.645 RESID 123 (T): H 8.668 8.668 8.498 0.170 RESID 124 (A): N 128.922 128.922 127.135 1.787 RESID 124 (A): HA 4.720 4.720 4.185 0.535 RESID 124 (A): C 177.168 177.168 176.670 0.498 RESID 124 (A): CA 50.890 50.890 49.572 1.317 RESID 124 (A): CB 21.100 21.100 21.111 -0.011 RESID 124 (A): H 9.180 9.180 8.147 1.033 RESID 125 (F): N 115.427 115.427 116.452 -1.025 RESID 125 (F): HA 4.290 4.290 4.509 -0.219 RESID 125 (F): C 174.703 174.703 176.023 -1.320 RESID 125 (F): CA 60.470 60.470 58.302 2.168 RESID 125 (F): CB 38.060 38.060 39.246 -1.186 RESID 125 (F): H 8.560 8.560 8.081 0.479 RESID 126 (D): N 115.745 115.745 119.807 -4.062 RESID 126 (D): HA 4.843 4.843 4.881 -0.038 RESID 126 (D): C 176.532 176.532 176.279 0.253 RESID 126 (D): CA 53.445 53.445 53.691 -0.246 RESID 126 (D): CB 44.070 44.070 43.843 0.227 RESID 126 (D): H 7.417 7.417 7.728 -0.311 RESID 127 (V): N 121.923 121.923 124.224 -2.301 RESID 127 (V): HA 3.590 3.590 3.736 -0.146 RESID 127 (V): C 176.863 176.863 177.062 -0.199 RESID 127 (V): CA 65.630 65.630 66.152 -0.522 RESID 127 (V): CB 31.830 31.830 32.317 -0.487 RESID 127 (V): H 8.508 8.508 8.758 -0.250 RESID 128 (N): N 118.851 118.851 119.457 -0.606 RESID 128 (N): HA 4.476 4.476 4.499 -0.023 RESID 128 (N): C 178.251 178.251 177.470 0.781 RESID 128 (N): CA 56.258 56.258 56.064 0.194 RESID 128 (N): CB 37.977 37.977 38.059 -0.082 RESID 128 (N): H 8.207 8.207 8.338 -0.131 RESID 129 (L): N 122.549 122.549 119.689 2.860 RESID 129 (L): HA 4.210 4.210 3.602 0.608 RESID 129 (L): C 178.003 178.003 178.111 -0.108 RESID 129 (L): CA 57.190 57.190 57.135 0.055 RESID 129 (L): CB 41.790 41.790 41.315 0.475 RESID 129 (L): H 8.223 8.223 8.037 0.186 RESID 130 (A): N 120.036 120.036 122.199 -2.163 RESID 130 (A): HA 3.310 3.310 3.962 -0.652 RESID 130 (A): C 178.172 178.172 179.044 -0.872 RESID 130 (A): CA 55.780 55.780 55.245 0.535 RESID 130 (A): CB 19.070 19.070 18.053 1.017 RESID 130 (A): H 7.360 7.360 7.997 -0.637 RESID 131 (A): N 116.989 116.989 119.869 -2.880 RESID 131 (A): HA 3.710 3.710 3.856 -0.146 RESID 131 (A): C 180.163 180.163 179.631 0.532 RESID 131 (A): CA 55.780 55.780 54.962 0.818 RESID 131 (A): CB 17.830 17.830 17.896 -0.066 RESID 131 (A): H 7.360 7.360 8.073 -0.713 RESID 132 (E): N 119.462 119.462 119.218 0.244 RESID 132 (E): HA 3.888 3.888 4.067 -0.179 RESID 132 (E): C 179.243 179.243 178.956 0.287 RESID 132 (E): CA 59.539 59.539 58.785 0.755 RESID 132 (E): CB 29.539 29.539 29.451 0.088 RESID 132 (E): H 7.673 7.673 7.937 -0.264 RESID 133 (I): N 123.218 123.218 121.302 1.916 RESID 133 (I): HA 2.780 2.780 3.718 -0.938 RESID 133 (I): C 177.421 177.421 178.140 -0.719 RESID 133 (I): CA 66.490 66.490 65.337 1.153 RESID 133 (I): CB 36.650 36.650 37.952 -1.302 RESID 133 (I): H 8.154 8.154 8.141 0.013 RESID 134 (I): N 118.244 118.244 119.762 -1.518 RESID 134 (I): HA 3.540 3.540 3.417 0.123 RESID 134 (I): C 179.385 179.385 177.665 1.720 RESID 134 (I): CA 63.280 63.280 64.711 -1.431 RESID 134 (I): CB 36.100 36.100 36.797 -0.697 RESID 134 (I): H 7.376 7.376 7.959 -0.583 RESID 135 (L): N 123.061 123.061 121.039 2.022 RESID 135 (L): HA 4.190 4.190 3.838 0.352 RESID 135 (L): C 179.858 179.858 178.988 0.870 RESID 135 (L): CA 58.190 58.190 58.830 -0.640 RESID 135 (L): CB 41.860 41.860 41.601 0.259 RESID 135 (L): H 8.036 8.036 8.466 -0.429 RESID 136 (T): N 119.647 119.647 115.426 4.221 RESID 136 (T): HA 3.725 3.725 3.948 -0.223 RESID 136 (T): C 176.088 176.088 176.991 -0.903 RESID 136 (T): CA 58.601 58.601 66.408 -7.807 RESID 136 (T): CB 67.976 67.976 68.504 -0.528 RESID 136 (T): H 8.508 8.508 8.170 0.338 RESID 137 (L): N 123.182 123.182 121.692 1.490 RESID 137 (L): HA 3.740 3.740 3.824 -0.084 RESID 137 (L): C 178.341 178.341 178.921 -0.580 RESID 137 (L): CA 58.260 58.260 58.120 0.140 RESID 137 (L): CB 41.550 41.550 41.504 0.046 RESID 137 (L): H 8.520 8.520 8.304 0.216 RESID 138 (G): N 105.266 105.266 105.400 -0.134 RESID 138 (G): C 176.973 176.973 176.035 0.938 RESID 138 (G): CA 47.351 47.351 46.956 0.395 RESID 138 (G): H 7.858 7.858 8.077 -0.219 RESID 139 (Q): N 123.485 123.485 122.029 1.456 RESID 139 (Q): C 177.891 177.891 178.370 -0.479 RESID 139 (Q): CA 58.601 58.601 58.867 -0.266 RESID 139 (Q): CB 28.133 28.133 28.611 -0.478 RESID 139 (Q): H 8.195 8.195 8.583 -0.388 RESID 140 (A): N 122.754 122.754 120.626 2.128 RESID 140 (A): HA 3.709 3.709 4.236 -0.527 RESID 140 (A): C 178.987 178.987 179.192 -0.205 RESID 140 (A): CA 55.780 55.780 54.530 1.250 RESID 140 (A): CB 17.410 17.410 18.350 -0.940 RESID 140 (A): H 8.530 8.530 8.473 0.057 RESID 141 (F): N 116.275 116.275 119.119 -2.844 RESID 141 (F): HA 4.090 4.090 4.320 -0.230 RESID 141 (F): C 178.129 178.129 176.874 1.255 RESID 141 (F): CA 61.240 61.240 60.199 1.041 RESID 141 (F): CB 39.383 39.383 39.350 0.033 RESID 141 (F): H 7.920 7.920 8.073 -0.153 RESID 142 (E): N 119.967 119.967 120.151 -0.184 RESID 142 (E): HA 4.227 4.227 4.039 0.188 RESID 142 (E): C 179.250 179.250 177.870 1.380 RESID 142 (E): CA 59.539 59.539 58.405 1.134 RESID 142 (E): CB 29.539 29.539 30.715 -1.176 RESID 142 (E): H 7.713 7.713 8.350 -0.637 RESID 143 (V): N 120.189 120.189 118.872 1.317 RESID 143 (V): HA 3.683 3.683 3.795 -0.112 RESID 143 (V): C 178.066 178.066 175.396 2.670 RESID 143 (V): CA 66.570 66.570 64.700 1.870 RESID 143 (V): CB 31.883 31.883 32.285 -0.402 RESID 143 (V): H 8.608 8.608 7.620 0.988 RESID 144 (A): N 121.753 121.753 119.876 1.877 RESID 144 (A): HA 4.000 4.000 4.403 -0.403 RESID 144 (A): C 180.776 180.776 176.042 4.734 RESID 144 (A): CA 55.780 55.780 51.418 4.362 RESID 144 (A): CB 18.770 18.770 19.348 -0.578 RESID 144 (A): H 8.399 8.399 7.200 1.199 RESID 145 (Y): N 119.962 119.962 123.908 -3.946 RESID 145 (Y): HA 4.190 4.190 4.200 -0.010 RESID 145 (Y): C 177.645 177.645 175.721 1.924 RESID 145 (Y): CA 60.880 60.880 60.795 0.085 RESID 145 (Y): CB 37.980 37.980 39.834 -1.854 RESID 145 (Y): H 8.190 8.190 8.787 -0.597 N HA C CA CB H RESID 15 (I): ----- -0.295 -0.474 2.652 3.072 ----- RESID 16 (A): 1.529 -0.014 0.081 0.288 -0.017 0.755 RESID 17 (Q): 1.813 0.066 -1.025 -0.312 0.177 -0.689 RESID 18 (S): -0.416 -0.357 1.691 -0.249 -0.001 -0.288 RESID 19 (C): -0.761 -0.223 7.365 -0.044 -1.155 0.148 RESID 20 (D): 3.505 ----- ----- -0.035 -3.242 0.098 RESID 21 (Y): 1.475 0.004 1.548 0.289 0.522 0.416 RESID 22 (K): 0.688 -0.064 0.066 0.338 0.820 0.021 RESID 23 (A): -3.717 0.745 -0.667 1.488 -1.224 -0.028 RESID 24 (A): -0.796 0.359 0.750 0.018 -0.189 0.181 RESID 25 (Y): -3.080 0.759 ----- -0.997 1.886 -0.179 RESID 26 (L): -0.750 -0.005 -0.539 0.448 -1.688 0.717 RESID 27 (G): 1.102 ----- 4.907 -1.015 ----- -1.888 RESID 28 (S): -2.872 0.465 ----- -1.180 -0.761 -0.227 RESID 29 (M): -2.802 -0.011 -0.709 -0.316 0.561 -0.243 RESID 30 (L): 2.528 -0.008 0.535 1.180 1.055 0.063 RESID 31 (I): -0.389 -0.074 -0.572 -1.696 -0.101 -0.041 RESID 32 (K): ----- 0.044 -0.319 -0.114 0.315 ----- RESID 33 (E): -1.045 0.085 -1.234 -0.668 1.582 -0.335 RESID 34 (L): 1.750 -0.437 0.311 0.360 -0.403 0.037 RESID 35 (R): 5.799 0.001 -0.213 -0.249 -0.471 0.057 RESID 36 (G): -5.410 ----- ----- 0.371 ----- -1.519 RESID 37 (T): ----- -0.064 0.521 1.456 -0.341 ----- RESID 38 (E): -0.416 0.221 1.589 0.330 0.709 0.101 RESID 39 (S): 2.095 ----- -0.429 0.404 ----- -0.196 RESID 40 (T): ----- -0.061 -1.299 0.780 -0.441 ----- RESID 41 (Q): 1.202 -0.443 0.089 2.212 -0.191 0.095 RESID 42 (D): -0.339 -0.105 -0.547 0.765 1.483 -0.136 RESID 43 (A): -1.604 -0.194 0.143 0.175 0.826 -0.525 RESID 44 (C): -2.357 -0.040 -0.558 1.083 -0.181 -0.525 RESID 45 (A): -1.974 0.053 -5.392 0.031 -0.125 -0.806 RESID 46 (K): -0.318 0.009 0.736 ----- ----- -0.134 RESID 47 (M): -0.161 0.166 1.410 -1.464 -1.669 0.449 RESID 48 (R): 0.114 -0.144 0.449 1.477 0.430 -0.255 RESID 49 (A): 0.676 -0.601 1.205 0.683 -0.658 -0.757 RESID 50 (N): -0.302 -0.232 0.981 0.931 0.131 -0.341 RESID 51 (C): -1.265 -0.140 -1.488 1.092 -0.810 -0.556 RESID 52 (Q): -3.809 0.162 ----- -1.688 1.144 -0.325 RESID 53 (K): 2.611 ----- ----- -0.476 1.030 -0.200 RESID 55 (T): ----- 0.114 ----- -0.465 0.340 ----- RESID 56 (E): 0.865 -0.013 0.337 -0.279 1.366 -0.133 RESID 57 (Q): -0.710 -0.016 0.065 -0.273 -0.038 -0.162 RESID 58 (M): 5.211 -0.224 0.697 1.005 -1.489 0.541 RESID 59 (K): 0.092 0.229 1.853 -0.496 2.136 -0.142 RESID 60 (K): 4.471 0.016 2.489 0.583 -1.618 0.385 RESID 61 (V): 1.477 -0.090 0.015 0.739 -1.464 -0.480 RESID 62 (P): ----- -0.021 0.375 0.255 -0.952 ----- RESID 63 (T): -0.307 -0.022 0.878 -0.149 -1.048 -0.346 RESID 64 (I): 0.541 ----- ----- -1.146 0.210 0.490 RESID 65 (I): ----- 0.566 0.820 -0.996 0.853 ----- RESID 66 (L): -19.469 0.070 -0.586 -0.472 1.365 0.435 RESID 67 (S): 1.299 0.410 1.315 0.445 0.140 0.657 RESID 68 (V): 1.579 0.156 0.898 1.315 -0.459 0.150 RESID 69 (S): -1.859 -0.040 -1.639 1.868 2.720 0.078 RESID 70 (A): -9.702 -0.086 -0.451 -0.130 -0.289 -0.460 RESID 71 (K): -3.092 -0.081 1.218 1.244 0.405 -0.403 RESID 72 (G): 1.241 ----- ----- 0.328 ----- -0.007 RESID 73 (V): 3.875 0.347 ----- 1.099 0.619 0.771 RESID 74 (K): 0.023 0.405 ----- 0.427 0.212 1.293 RESID 75 (F): 0.957 0.201 ----- -2.773 -0.578 -0.487 RESID 76 (I): 0.502 0.103 1.004 -0.504 -0.475 0.637 RESID 77 (D): 1.915 -0.451 1.836 2.968 0.248 0.497 RESID 78 (A): -0.063 -0.396 -0.201 0.789 0.171 -0.122 RESID 79 (T): -1.043 -0.063 -0.337 -0.926 -0.137 0.338 RESID 80 (N): 0.769 -0.066 ----- 0.211 0.136 0.293 RESID 81 (K): -2.405 ----- -0.521 0.068 -1.433 -0.526 RESID 82 (N): 0.534 -0.187 0.653 1.116 -2.311 0.786 RESID 83 (I): 0.528 -0.145 0.521 0.808 0.663 0.180 RESID 84 (I): 0.583 -0.157 -0.112 1.228 0.498 0.406 RESID 85 (A): 1.265 ----- -0.471 -0.753 ----- -1.130 RESID 87 (H): ----- 0.218 1.357 ----- 2.614 ----- RESID 88 (E): 5.238 0.233 0.856 0.398 -0.137 0.381 RESID 89 (I): -0.239 0.124 -1.458 -2.241 0.907 -0.792 RESID 90 (R): 0.525 0.357 0.244 -0.198 0.171 -0.450 RESID 91 (N): -0.020 0.490 -1.284 -1.540 0.144 0.275 RESID 92 (I): 0.925 1.255 -1.031 -0.865 1.932 -0.388 RESID 93 (S): -3.457 0.363 6.228 -2.907 2.672 1.177 RESID 94 (C): -4.923 -0.682 1.339 1.615 -4.076 0.767 RESID 95 (A): -1.401 -0.180 3.039 0.938 -2.389 0.143 RESID 96 (A): -0.060 -0.019 0.974 0.303 0.702 0.337 RESID 97 (Q): -4.204 0.147 0.850 1.441 2.378 0.007 RESID 98 (D): 3.898 ----- -0.779 0.319 2.113 -0.032 RESID 99 (P): ----- -0.142 0.140 -0.439 0.429 ----- RESID 100 (E): -2.407 0.112 0.417 -1.851 2.266 -0.144 RESID 101 (D): -0.485 -0.336 -1.639 1.042 -0.354 -0.405 RESID 102 (L): 2.458 0.091 -0.138 0.967 1.144 1.119 RESID 103 (S): 1.613 -0.156 -0.579 0.133 0.136 -0.436 RESID 104 (T): 5.970 0.970 7.543 0.210 -0.748 0.853 RESID 105 (F): 2.282 -0.399 6.240 -0.206 -0.310 0.698 RESID 106 (A): -0.885 ----- 0.598 ----- ----- -0.441 RESID 107 (Y): -9.014 -0.516 7.198 2.289 -0.624 -1.702 RESID 108 (I): 2.071 0.404 0.344 0.445 0.780 0.099 RESID 109 (T): 1.213 1.041 0.250 -1.136 ----- 1.152 RESID 110 (K): 2.926 0.032 -0.025 -0.589 0.853 -0.308 RESID 111 (D): 6.809 0.091 -1.049 1.768 0.634 0.659 RESID 112 (L): 0.419 -0.029 2.174 -0.099 -0.357 -0.022 RESID 113 (K): -1.395 -0.074 1.877 1.555 -0.190 -0.092 RESID 114 (S): -0.016 ----- ----- 1.396 0.179 0.214 RESID 115 (N): ----- -0.104 -1.184 0.406 -0.110 ----- RESID 116 (H): -3.219 0.566 -1.960 -0.698 2.549 0.223 RESID 117 (H): -1.763 0.764 -1.044 -0.592 4.109 -0.388 RESID 118 (Y): -6.303 0.303 -0.814 -1.214 2.662 0.644 RESID 119 (C): -3.322 0.556 6.829 -1.512 1.040 0.116 RESID 120 (H): -18.629 -0.166 7.284 -0.126 -0.000 -0.699 RESID 121 (V): -4.206 -0.203 0.264 0.637 -1.044 -1.107 RESID 122 (F): -3.807 0.384 0.900 -0.992 0.913 -0.394 RESID 123 (T): -3.685 0.831 1.406 2.483 0.645 0.170 RESID 124 (A): 1.787 0.535 0.498 1.317 -0.011 1.033 RESID 125 (F): -1.025 -0.219 -1.320 2.168 -1.186 0.479 RESID 126 (D): -4.062 -0.038 0.253 -0.246 0.227 -0.311 RESID 127 (V): -2.301 -0.146 -0.199 -0.522 -0.487 -0.250 RESID 128 (N): -0.606 -0.023 0.781 0.194 -0.082 -0.131 RESID 129 (L): 2.860 0.608 -0.108 0.055 0.475 0.186 RESID 130 (A): -2.163 -0.652 -0.872 0.535 1.017 -0.637 RESID 131 (A): -2.880 -0.146 0.532 0.818 -0.066 -0.713 RESID 132 (E): 0.244 -0.179 0.287 0.755 0.088 -0.264 RESID 133 (I): 1.916 -0.938 -0.719 1.153 -1.302 0.013 RESID 134 (I): -1.518 0.123 1.720 -1.431 -0.697 -0.583 RESID 135 (L): 2.022 0.352 0.870 -0.640 0.259 -0.429 RESID 136 (T): 4.221 -0.223 -0.903 -7.807 -0.528 0.338 RESID 137 (L): 1.490 -0.084 -0.580 0.140 0.046 0.216 RESID 138 (G): -0.134 ----- 0.938 0.395 ----- -0.219 RESID 139 (Q): 1.456 ----- -0.479 -0.266 -0.478 -0.388 RESID 140 (A): 2.128 -0.527 -0.205 1.250 -0.940 0.057 RESID 141 (F): -2.844 -0.230 1.255 1.041 0.033 -0.153 RESID 142 (E): -0.184 0.188 1.380 1.134 -1.176 -0.637 RESID 143 (V): 1.317 -0.112 2.670 1.870 -0.402 0.988 RESID 144 (A): 1.877 -0.403 4.734 4.362 -0.578 1.199 RESID 145 (Y): -3.946 -0.010 1.924 0.085 -1.854 -0.597 DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 120 Average Difference: 0.497 +/- 3.673 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 121 Average Difference: -0.043 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 2.143 ppm Count: 116 Average Difference: -0.665 +/- 2.046 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 127 Average Difference: -0.205 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 121 Average Difference: -0.132 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 120 Average Difference: 0.031 +/- 0.573 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 119.555 1.223 RESID 13 (K): C 176.476 176.476 176.018 0.458 RESID 13 (K): CA 58.601 58.601 57.238 1.363 RESID 13 (K): CB 32.820 32.820 33.225 -0.405 RESID 13 (K): H 7.984 7.984 8.385 -0.401 RESID 15 (I): HA 3.820 3.820 4.027 -0.207 RESID 15 (I): C 176.376 176.376 175.647 0.729 RESID 15 (I): CA 63.570 63.570 61.936 1.634 RESID 15 (I): CB 39.380 39.380 37.291 2.088 RESID 16 (A): N 121.364 121.364 121.839 -0.475 RESID 16 (A): HA 4.438 4.438 4.449 -0.011 RESID 16 (A): C 177.494 177.494 177.609 -0.115 RESID 16 (A): CA 52.976 52.976 52.685 0.291 RESID 16 (A): CB 20.333 20.333 19.345 0.988 RESID 16 (A): H 8.081 8.081 7.815 0.266 RESID 17 (Q): N 118.109 118.109 116.763 1.346 RESID 17 (Q): HA 4.573 4.573 4.472 0.101 RESID 17 (Q): C 173.632 173.632 174.502 -0.870 RESID 17 (Q): CA 54.851 54.851 55.253 -0.402 RESID 17 (Q): CB 30.477 30.477 30.441 0.036 RESID 17 (Q): H 7.550 7.550 8.163 -0.613 RESID 18 (S): N 112.384 112.384 114.068 -1.684 RESID 18 (S): HA 4.388 4.388 4.835 -0.447 RESID 18 (S): C 173.780 173.780 172.749 1.031 RESID 18 (S): CA 57.664 57.664 57.252 0.412 RESID 18 (S): CB 65.164 65.164 65.358 -0.194 RESID 18 (S): H 7.666 7.666 8.076 -0.410 RESID 19 (C): N 120.116 120.116 122.972 -2.856 RESID 19 (C): HA 4.330 4.330 4.606 -0.276 RESID 19 (C): C 180.387 180.387 173.285 7.102 RESID 19 (C): CA 58.601 58.601 57.959 0.642 RESID 19 (C): CB 30.008 30.008 29.978 0.030 RESID 19 (C): H 8.835 8.835 8.795 0.040 RESID 20 (D): N 124.416 124.416 122.000 2.416 RESID 20 (D): CA 52.976 52.976 53.273 -0.297 RESID 20 (D): CB 42.195 42.195 45.348 -3.153 RESID 20 (D): H 7.847 7.847 7.990 -0.143 RESID 21 (Y): N 121.296 121.296 119.191 2.105 RESID 21 (Y): HA 4.730 4.730 4.645 0.085 RESID 21 (Y): C 175.793 175.793 174.638 1.155 RESID 21 (Y): CA 57.200 57.200 56.586 0.614 RESID 21 (Y): CB 43.240 43.240 42.979 0.261 RESID 21 (Y): H 9.070 9.070 8.737 0.333 RESID 22 (K): N 122.820 122.820 123.074 -0.254 RESID 22 (K): HA 5.192 5.192 5.159 0.033 RESID 22 (K): C 175.793 175.793 175.910 -0.117 RESID 22 (K): CA 56.258 56.258 55.447 0.811 RESID 22 (K): CB 33.758 33.758 31.950 1.808 RESID 22 (K): H 8.711 8.711 8.629 0.082 RESID 23 (A): N 123.073 123.073 127.066 -3.993 RESID 23 (A): HA 4.730 4.730 4.164 0.566 RESID 23 (A): C 174.515 174.515 175.372 -0.857 RESID 23 (A): CA 51.570 51.570 50.080 1.490 RESID 23 (A): CB 21.628 21.628 22.477 -0.849 RESID 23 (A): H 8.727 8.727 8.548 0.179 RESID 24 (A): N 122.486 122.486 121.999 0.487 RESID 24 (A): HA 5.181 5.181 4.559 0.622 RESID 24 (A): C 176.835 176.835 176.053 0.782 RESID 24 (A): CA 51.570 51.570 51.646 -0.076 RESID 24 (A): CB 20.120 20.120 20.233 -0.112 RESID 24 (A): H 8.675 8.675 8.590 0.085 RESID 25 (Y): N 122.698 122.698 126.070 -3.372 RESID 25 (Y): HA 5.010 5.010 4.718 0.292 RESID 25 (Y): CA 54.340 54.340 56.030 -1.690 RESID 25 (Y): CB 39.850 39.850 37.989 1.861 RESID 25 (Y): H 8.270 8.270 8.538 -0.268 RESID 26 (L): N 127.997 127.997 129.133 -1.136 RESID 26 (L): HA 3.920 3.920 4.060 -0.140 RESID 26 (L): C 175.983 175.983 176.948 -0.965 RESID 26 (L): CA 56.726 56.726 56.461 0.265 RESID 26 (L): CB 41.070 41.070 42.907 -1.837 RESID 26 (L): H 8.700 8.700 8.346 0.354 RESID 27 (G): N 102.901 102.901 101.274 1.627 RESID 27 (G): C 176.219 176.219 171.708 4.511 RESID 27 (G): CA 43.601 43.601 44.897 -1.296 RESID 27 (G): H 5.891 5.891 7.907 -2.016 RESID 28 (S): N 111.551 111.551 114.166 -2.615 RESID 28 (S): HA 5.785 5.785 5.249 0.536 RESID 28 (S): CA 56.258 56.258 57.274 -1.016 RESID 28 (S): CB 65.632 65.632 66.545 -0.913 RESID 28 (S): H 7.981 7.981 8.271 -0.290 RESID 29 (M): N 119.493 119.493 120.500 -1.007 RESID 29 (M): HA 4.725 4.725 4.627 0.098 RESID 29 (M): C 174.143 174.143 173.830 0.313 RESID 29 (M): CA 54.036 54.036 53.926 0.110 RESID 29 (M): CB 37.268 37.268 36.600 0.668 RESID 29 (M): H 8.704 8.704 8.822 -0.118 RESID 30 (L): N 128.150 128.150 122.589 5.561 RESID 30 (L): HA 3.785 3.785 3.341 0.444 RESID 30 (L): C 175.857 175.857 175.048 0.809 RESID 30 (L): CA 56.250 56.250 54.352 1.898 RESID 30 (L): CB 42.660 42.660 41.288 1.372 RESID 30 (L): H 8.630 8.630 8.163 0.467 RESID 31 (I): N 127.723 127.723 128.607 -0.884 RESID 31 (I): HA 4.190 4.190 4.021 0.169 RESID 31 (I): C 174.881 174.881 174.796 0.085 RESID 31 (I): CA 57.660 57.660 59.665 -2.005 RESID 31 (I): CB 37.110 37.110 38.297 -1.187 RESID 31 (I): H 8.560 8.560 8.238 0.322 RESID 32 (K): HA 4.055 4.055 3.567 0.488 RESID 32 (K): C 176.272 176.272 176.408 -0.136 RESID 32 (K): CA 58.601 58.601 58.689 -0.088 RESID 32 (K): CB 32.820 32.820 32.799 0.021 RESID 33 (E): N 118.638 118.638 118.700 -0.062 RESID 33 (E): HA 4.388 4.388 4.312 0.076 RESID 33 (E): C 173.962 173.962 175.239 -1.277 RESID 33 (E): CA 54.851 54.851 55.809 -0.958 RESID 33 (E): CB 30.945 30.945 28.605 2.340 RESID 33 (E): H 7.723 7.723 8.103 -0.380 RESID 34 (L): N 126.535 126.535 122.491 4.044 RESID 34 (L): HA 3.945 3.945 4.847 -0.902 RESID 34 (L): C 176.870 176.870 177.172 -0.302 RESID 34 (L): CA 54.850 54.850 53.695 1.155 RESID 34 (L): CB 41.720 41.720 43.111 -1.391 RESID 34 (L): H 8.446 8.446 8.287 0.159 RESID 35 (R): N 128.447 128.447 123.191 5.256 RESID 35 (R): HA 4.555 4.555 4.601 -0.046 RESID 35 (R): C 176.110 176.110 176.670 -0.560 RESID 35 (R): CA 54.851 54.851 55.044 -0.193 RESID 35 (R): CB 30.477 30.477 29.027 1.450 RESID 35 (R): H 8.680 8.680 8.703 -0.023 RESID 36 (G): N 107.406 107.406 112.710 -5.304 RESID 36 (G): CA 45.906 45.906 44.526 1.380 RESID 36 (G): H 7.182 7.182 8.116 -0.934 RESID 37 (T): HA 4.060 4.060 4.111 -0.051 RESID 37 (T): C 176.634 176.634 175.932 0.702 RESID 37 (T): CA 65.632 65.632 63.602 2.030 RESID 37 (T): CB 68.445 68.445 68.890 -0.445 RESID 38 (E): N 122.251 122.251 122.727 -0.476 RESID 38 (E): HA 4.126 4.126 3.921 0.205 RESID 38 (E): C 179.981 179.981 178.175 1.806 RESID 38 (E): CA 60.008 60.008 59.421 0.587 RESID 38 (E): CB 29.539 29.539 29.016 0.523 RESID 38 (E): H 8.450 8.450 8.572 -0.122 RESID 39 (S): N 115.966 115.966 114.049 1.917 RESID 39 (S): C 175.991 175.991 176.282 -0.291 RESID 39 (S): CA 62.820 62.820 62.046 0.774 RESID 39 (S): H 7.522 7.522 7.710 -0.188 RESID 40 (T): HA 4.049 4.049 3.942 0.107 RESID 40 (T): C 175.972 175.972 176.828 -0.856 RESID 40 (T): CA 66.101 66.101 65.708 0.393 RESID 40 (T): CB 67.976 67.976 68.161 -0.185 RESID 41 (Q): N 120.354 120.354 120.226 0.128 RESID 41 (Q): HA 3.759 3.759 4.066 -0.307 RESID 41 (Q): C 178.483 178.483 178.433 0.050 RESID 41 (Q): CA 60.476 60.476 58.759 1.717 RESID 41 (Q): CB 28.133 28.133 28.421 -0.288 RESID 41 (Q): H 8.271 8.271 8.387 -0.116 RESID 42 (D): N 120.757 120.757 121.395 -0.638 RESID 42 (D): HA 4.359 4.359 4.420 -0.061 RESID 42 (D): C 177.480 177.480 177.830 -0.350 RESID 42 (D): CA 57.664 57.664 57.233 0.431 RESID 42 (D): CB 42.195 42.195 40.736 1.458 RESID 42 (D): H 7.954 7.954 8.127 -0.173 RESID 43 (A): N 120.587 120.587 122.022 -1.435 RESID 43 (A): HA 3.990 3.990 4.207 -0.217 RESID 43 (A): C 179.767 179.767 179.392 0.375 RESID 43 (A): CA 55.320 55.320 54.964 0.356 RESID 43 (A): CB 19.230 19.230 18.210 1.020 RESID 43 (A): H 7.842 7.842 8.225 -0.383 RESID 44 (C): N 115.428 115.428 117.616 -2.188 RESID 44 (C): HA 3.895 3.895 3.996 -0.101 RESID 44 (C): C 176.076 176.076 176.019 0.057 RESID 44 (C): CA 64.695 64.695 62.618 2.077 RESID 44 (C): CB 27.664 27.664 27.969 -0.305 RESID 44 (C): H 7.900 7.900 8.462 -0.562 RESID 45 (A): N 120.487 120.487 122.141 -1.654 RESID 45 (A): HA 4.000 4.000 3.927 0.073 RESID 45 (A): C 173.506 173.506 179.242 -5.736 RESID 45 (A): CA 55.320 55.320 55.183 0.137 RESID 45 (A): CB 17.940 17.940 18.308 -0.368 RESID 45 (A): H 7.250 7.250 8.003 -0.753 RESID 46 (K): N 119.267 119.267 118.740 0.527 RESID 46 (K): HA 3.947 3.947 3.898 0.049 RESID 46 (K): C 179.561 179.561 178.904 0.657 RESID 46 (K): H 8.102 8.102 8.131 -0.029 RESID 47 (M): N 118.009 118.009 118.805 -0.796 RESID 47 (M): HA 4.214 4.214 4.085 0.129 RESID 47 (M): C 179.526 179.526 178.117 1.409 RESID 47 (M): CA 57.195 57.195 59.471 -2.276 RESID 47 (M): CB 30.945 30.945 32.741 -1.796 RESID 47 (M): H 8.585 8.585 8.006 0.579 RESID 48 (R): N 119.962 119.962 119.534 0.428 RESID 48 (R): HA 3.856 3.856 3.968 -0.112 RESID 48 (R): C 178.875 178.875 178.532 0.343 RESID 48 (R): CA 60.945 60.945 59.282 1.663 RESID 48 (R): CB 30.477 30.477 29.923 0.554 RESID 48 (R): H 8.190 8.190 8.499 -0.309 RESID 49 (A): N 120.640 120.640 121.703 -1.063 RESID 49 (A): HA 3.743 3.743 4.129 -0.386 RESID 49 (A): C 180.169 180.169 178.989 1.180 RESID 49 (A): CA 54.851 54.851 54.818 0.033 RESID 49 (A): CB 17.821 17.821 18.794 -0.973 RESID 49 (A): H 7.671 7.671 8.321 -0.650 RESID 50 (N): N 116.063 116.063 116.027 0.036 RESID 50 (N): HA 4.474 4.474 4.410 0.064 RESID 50 (N): C 177.084 177.084 176.203 0.881 RESID 50 (N): CA 55.789 55.789 56.080 -0.291 RESID 50 (N): CB 38.914 38.914 38.429 0.485 RESID 50 (N): H 7.893 7.893 8.184 -0.291 RESID 51 (C): N 116.884 116.884 116.873 0.011 RESID 51 (C): HA 4.306 4.306 4.371 -0.065 RESID 51 (C): C 175.002 175.002 176.508 -1.506 RESID 51 (C): CA 61.414 61.414 60.090 1.324 RESID 51 (C): CB 27.664 27.664 28.273 -0.609 RESID 51 (C): H 7.770 7.770 8.324 -0.554 RESID 52 (Q): N 117.831 117.831 119.255 -1.424 RESID 52 (Q): HA 4.228 4.228 4.010 0.218 RESID 52 (Q): CA 56.726 56.726 58.484 -1.758 RESID 52 (Q): CB 29.070 29.070 28.410 0.660 RESID 52 (Q): H 7.796 7.796 7.616 0.180 RESID 53 (K): N 118.841 118.841 116.965 1.876 RESID 53 (K): CA 57.195 57.195 57.860 -0.665 RESID 53 (K): CB 33.289 33.289 32.552 0.737 RESID 53 (K): H 7.686 7.686 7.507 0.179 RESID 55 (T): HA 4.304 4.304 3.963 0.341 RESID 55 (T): CA 63.757 63.757 65.580 -1.823 RESID 55 (T): CB 68.914 68.914 68.489 0.425 RESID 56 (E): N 120.861 120.861 119.738 1.123 RESID 56 (E): HA 4.147 4.147 4.068 0.079 RESID 56 (E): C 177.656 177.656 178.495 -0.839 RESID 56 (E): CA 58.133 58.133 58.615 -0.482 RESID 56 (E): CB 30.008 30.008 28.610 1.398 RESID 56 (E): H 8.311 8.311 8.610 -0.299 RESID 57 (Q): N 118.397 118.397 118.167 0.230 RESID 57 (Q): HA 4.142 4.142 4.088 0.054 RESID 57 (Q): C 177.275 177.275 177.176 0.099 RESID 57 (Q): CA 57.664 57.664 58.094 -0.430 RESID 57 (Q): CB 29.070 29.070 28.979 0.091 RESID 57 (Q): H 7.899 7.899 7.805 0.094 RESID 58 (M): N 118.897 118.897 113.551 5.346 RESID 58 (M): HA 4.350 4.350 4.358 -0.008 RESID 58 (M): C 177.172 177.172 175.365 1.807 RESID 58 (M): CA 56.726 56.726 56.450 0.276 RESID 58 (M): CB 32.196 32.196 33.015 -0.819 RESID 58 (M): H 8.036 8.036 7.497 0.539 RESID 59 (K): N 119.779 119.779 120.611 -0.832 RESID 59 (K): HA 4.231 4.231 4.359 -0.128 RESID 59 (K): C 176.676 176.676 175.756 0.920 RESID 59 (K): CA 57.195 57.195 56.094 1.101 RESID 59 (K): CB 32.820 32.820 33.492 -0.672 RESID 59 (K): H 7.901 7.901 7.134 0.767 RESID 60 (K): N 119.993 119.993 118.980 1.013 RESID 60 (K): HA 4.335 4.335 4.073 0.262 RESID 60 (K): C 176.336 176.336 175.433 0.903 RESID 60 (K): CA 56.258 56.258 56.785 -0.527 RESID 60 (K): CB 32.820 32.820 31.148 1.672 RESID 60 (K): H 7.877 7.877 8.514 -0.637 RESID 61 (V): N 122.649 122.649 118.118 4.531 RESID 61 (V): HA 4.380 4.380 4.583 -0.203 RESID 61 (V): C 174.210 174.210 173.815 0.395 RESID 61 (V): CA 60.000 60.000 58.903 1.097 RESID 61 (V): CB 32.350 32.350 32.700 -0.351 RESID 61 (V): H 7.708 7.708 7.796 -0.088 RESID 62 (P): HA 4.663 4.663 4.722 -0.059 RESID 62 (P): C 176.656 176.656 176.762 -0.106 RESID 62 (P): CA 62.820 62.820 62.642 0.178 RESID 62 (P): CB 31.883 31.883 32.076 -0.193 RESID 63 (T): N 117.155 117.155 119.529 -2.374 RESID 63 (T): HA 4.830 4.830 4.583 0.247 RESID 63 (T): C 174.682 174.682 173.908 0.774 RESID 63 (T): CA 62.820 62.820 63.731 -0.911 RESID 63 (T): CB 69.382 69.382 69.787 -0.405 RESID 63 (T): H 8.303 8.303 8.604 -0.301 RESID 64 (I): N 121.004 121.004 121.365 -0.361 RESID 64 (I): CA 58.600 58.600 59.096 -0.496 RESID 64 (I): CB 42.690 42.690 41.906 0.784 RESID 64 (I): H 9.348 9.348 8.855 0.493 RESID 65 (I): HA 4.740 4.740 4.149 0.591 RESID 65 (I): C 175.378 175.378 174.644 0.734 RESID 65 (I): CA 60.080 60.080 60.946 -0.866 RESID 65 (I): CB 38.750 38.750 37.411 1.339 RESID 66 (L): N 110.343 110.343 129.998 -19.655 RESID 66 (L): HA 4.850 4.850 4.606 0.244 RESID 66 (L): C 174.982 174.982 175.417 -0.435 RESID 66 (L): CA 53.910 53.910 54.431 -0.521 RESID 66 (L): CB 44.230 44.230 42.470 1.760 RESID 66 (L): H 9.610 9.610 9.174 0.436 RESID 67 (S): N 120.990 120.990 119.819 1.171 RESID 67 (S): HA 5.405 5.405 4.828 0.577 RESID 67 (S): C 174.405 174.405 172.791 1.614 RESID 67 (S): CA 57.195 57.195 56.944 0.251 RESID 67 (S): CB 64.695 64.695 63.841 0.854 RESID 67 (S): H 9.260 9.260 8.616 0.644 RESID 68 (V): N 128.176 128.176 127.746 0.430 RESID 68 (V): HA 4.493 4.493 4.301 0.192 RESID 68 (V): C 173.891 173.891 173.312 0.579 RESID 68 (V): CA 62.350 62.350 60.752 1.598 RESID 68 (V): CB 33.750 33.750 33.741 0.009 RESID 68 (V): H 9.225 9.225 9.094 0.131 RESID 69 (S): N 121.697 121.697 124.456 -2.759 RESID 69 (S): HA 4.837 4.837 4.878 -0.041 RESID 69 (S): C 173.188 173.188 174.727 -1.539 RESID 69 (S): CA 57.195 57.195 56.366 0.829 RESID 69 (S): CB 67.976 67.976 65.795 2.181 RESID 69 (S): H 8.869 8.869 8.877 -0.008 RESID 70 (A): N 118.689 118.689 126.219 -7.530 RESID 70 (A): HA 4.150 4.150 4.196 -0.046 RESID 70 (A): C 176.714 176.714 177.438 -0.724 RESID 70 (A): CA 53.910 53.910 53.831 0.079 RESID 70 (A): CB 18.600 18.600 18.845 -0.245 RESID 70 (A): H 8.810 8.810 8.808 0.002 RESID 71 (K): N 112.633 112.633 115.193 -2.560 RESID 71 (K): HA 4.275 4.275 4.429 -0.154 RESID 71 (K): C 177.033 177.033 176.097 0.936 RESID 71 (K): CA 57.195 57.195 55.622 1.573 RESID 71 (K): CB 33.289 33.289 32.853 0.436 RESID 71 (K): H 7.830 7.830 8.019 -0.189 RESID 72 (G): N 108.432 108.432 106.354 2.078 RESID 72 (G): CA 45.476 45.476 45.152 0.324 RESID 72 (G): H 7.685 7.685 7.613 0.072 RESID 73 (V): N 120.414 120.414 120.565 -0.151 RESID 73 (V): HA 5.000 5.000 4.700 0.300 RESID 73 (V): CA 60.470 60.470 60.811 -0.341 RESID 73 (V): CB 35.630 35.630 35.441 0.189 RESID 73 (V): H 8.620 8.620 7.839 0.781 RESID 74 (K): N 125.257 125.257 124.333 0.924 RESID 74 (K): HA 5.016 5.016 4.641 0.375 RESID 74 (K): CA 54.383 54.383 54.331 0.052 RESID 74 (K): CB 36.570 36.570 35.904 0.666 RESID 74 (K): H 8.783 8.783 8.546 0.237 RESID 75 (F): N 119.414 119.414 117.813 1.601 RESID 75 (F): HA 5.700 5.700 5.413 0.287 RESID 75 (F): CA 53.920 53.920 56.242 -2.322 RESID 75 (F): CB 40.610 40.610 42.569 -1.960 RESID 75 (F): H 8.432 8.432 9.094 -0.662 RESID 76 (I): N 121.430 121.430 119.955 1.475 RESID 76 (I): HA 4.840 4.840 4.958 -0.118 RESID 76 (I): C 175.249 175.249 174.640 0.609 RESID 76 (I): CA 59.070 59.070 59.978 -0.908 RESID 76 (I): CB 41.220 41.220 42.131 -0.911 RESID 76 (I): H 8.960 8.960 9.027 -0.067 RESID 77 (D): N 125.744 125.744 124.406 1.338 RESID 77 (D): HA 4.563 4.563 5.084 -0.521 RESID 77 (D): C 177.569 177.569 176.227 1.342 RESID 77 (D): CA 55.789 55.789 53.460 2.329 RESID 77 (D): CB 43.601 43.601 42.959 0.642 RESID 77 (D): H 8.750 8.750 8.896 -0.146 RESID 78 (A): N 128.632 128.632 126.854 1.778 RESID 78 (A): HA 3.970 3.970 4.235 -0.265 RESID 78 (A): C 178.052 178.052 178.337 -0.285 RESID 78 (A): CA 54.830 54.830 54.226 0.604 RESID 78 (A): CB 18.793 18.793 18.614 0.179 RESID 78 (A): H 8.700 8.700 8.828 -0.128 RESID 79 (T): N 113.087 113.087 114.092 -1.005 RESID 79 (T): HA 4.194 4.194 4.243 -0.049 RESID 79 (T): C 175.587 175.587 174.858 0.729 RESID 79 (T): CA 64.695 64.695 64.900 -0.205 RESID 79 (T): CB 69.382 69.382 69.112 0.270 RESID 79 (T): H 8.779 8.779 8.401 0.378 RESID 80 (N): N 118.434 118.434 117.209 1.225 RESID 80 (N): HA 4.737 4.737 4.824 -0.087 RESID 80 (N): CA 53.445 53.445 52.415 1.030 RESID 80 (N): CB 39.383 39.383 38.668 0.715 RESID 80 (N): H 8.584 8.584 8.182 0.402 RESID 81 (K): N 112.429 112.429 117.807 -5.378 RESID 81 (K): C 174.909 174.909 175.439 -0.530 RESID 81 (K): CA 57.664 57.664 57.683 -0.019 RESID 81 (K): CB 28.602 28.602 30.762 -2.159 RESID 81 (K): H 7.966 7.966 8.248 -0.282 RESID 82 (N): N 116.806 116.806 116.267 0.539 RESID 82 (N): HA 4.590 4.590 4.744 -0.154 RESID 82 (N): C 174.999 174.999 173.923 1.076 RESID 82 (N): CA 52.976 52.976 52.191 0.785 RESID 82 (N): CB 38.445 38.445 41.071 -2.626 RESID 82 (N): H 8.455 8.455 7.654 0.801 RESID 83 (I): N 122.447 122.447 122.600 -0.153 RESID 83 (I): HA 4.030 4.030 4.210 -0.180 RESID 83 (I): C 176.572 176.572 176.190 0.382 RESID 83 (I): CA 62.350 62.350 60.345 2.005 RESID 83 (I): CB 37.970 37.970 35.792 2.178 RESID 83 (I): H 8.650 8.650 8.607 0.043 RESID 84 (I): N 129.339 129.339 125.977 3.362 RESID 84 (I): HA 3.920 3.920 4.208 -0.288 RESID 84 (I): C 175.873 175.873 176.189 -0.316 RESID 84 (I): CA 62.810 62.810 60.471 2.339 RESID 84 (I): CB 38.840 38.840 38.261 0.579 RESID 84 (I): H 8.930 8.930 8.836 0.094 RESID 85 (A): N 118.867 118.867 118.557 0.310 RESID 85 (A): C 174.100 174.100 174.633 -0.533 RESID 85 (A): CA 51.570 51.570 51.941 -0.371 RESID 85 (A): H 7.048 7.048 8.010 -0.962 RESID 87 (H): HA 5.154 5.154 5.063 0.091 RESID 87 (H): C 174.986 174.986 173.556 1.430 RESID 87 (H): CB 34.350 34.350 32.809 1.541 RESID 88 (E): N 125.372 125.372 122.107 3.265 RESID 88 (E): HA 4.521 4.521 4.275 0.246 RESID 88 (E): C 179.047 179.047 177.485 1.562 RESID 88 (E): CA 56.726 56.726 56.819 -0.093 RESID 88 (E): CB 30.477 30.477 30.628 -0.151 RESID 88 (E): H 9.106 9.106 8.851 0.255 RESID 89 (I): N 124.132 124.132 122.923 1.209 RESID 89 (I): HA 4.019 4.019 3.859 0.160 RESID 89 (I): C 176.095 176.095 177.894 -1.799 RESID 89 (I): CA 62.351 62.351 65.797 -3.446 RESID 89 (I): CB 38.914 38.914 38.190 0.724 RESID 89 (I): H 8.055 8.055 8.809 -0.754 RESID 90 (R): N 116.949 116.949 114.476 2.473 RESID 90 (R): HA 4.338 4.338 3.957 0.381 RESID 90 (R): C 176.578 176.578 176.220 0.358 RESID 90 (R): CA 57.664 57.664 57.843 -0.179 RESID 90 (R): CB 29.070 29.070 29.319 -0.249 RESID 90 (R): H 8.045 8.045 8.546 -0.501 RESID 91 (N): N 116.320 116.320 116.947 -0.627 RESID 91 (N): HA 5.153 5.153 4.797 0.356 RESID 91 (N): C 174.595 174.595 175.820 -1.225 RESID 91 (N): CA 52.508 52.508 53.580 -1.072 RESID 91 (N): CB 39.852 39.852 39.598 0.254 RESID 91 (N): H 8.067 8.067 7.904 0.163 RESID 92 (I): N 122.441 122.441 122.805 -0.364 RESID 92 (I): HA 5.073 5.073 3.934 1.139 RESID 92 (I): C 175.229 175.229 176.392 -1.163 RESID 92 (I): CA 61.880 61.880 63.032 -1.151 RESID 92 (I): CB 39.850 39.850 37.733 2.117 RESID 92 (I): H 7.483 7.483 8.068 -0.585 RESID 93 (S): N 120.329 120.329 123.805 -3.476 RESID 93 (S): HA 4.684 4.684 4.297 0.387 RESID 93 (S): C 180.744 180.744 174.460 6.284 RESID 93 (S): CA 57.664 57.664 61.306 -3.642 RESID 93 (S): CB 66.570 66.570 63.825 2.744 RESID 93 (S): H 9.545 9.545 8.465 1.080 RESID 94 (C): N 110.900 110.900 114.657 -3.757 RESID 94 (C): HA 3.812 3.812 4.483 -0.671 RESID 94 (C): C 173.973 173.973 172.748 1.225 RESID 94 (C): CA 59.539 59.539 58.103 1.436 RESID 94 (C): CB 26.258 26.258 30.482 -4.223 RESID 94 (C): H 8.858 8.858 7.992 0.866 RESID 95 (A): N 121.379 121.379 123.406 -2.027 RESID 95 (A): HA 4.430 4.430 4.634 -0.204 RESID 95 (A): C 178.098 178.098 175.078 3.020 RESID 95 (A): CA 52.650 52.650 51.958 0.692 RESID 95 (A): CB 19.300 19.300 21.691 -2.391 RESID 95 (A): H 8.360 8.360 8.246 0.114 RESID 96 (A): N 122.576 122.576 121.699 0.877 RESID 96 (A): HA 4.680 4.680 4.666 0.014 RESID 96 (A): C 175.716 175.716 174.559 1.157 RESID 96 (A): CA 52.440 52.440 52.193 0.247 RESID 96 (A): CB 22.700 22.700 21.724 0.976 RESID 96 (A): H 9.080 9.080 9.000 0.080 RESID 97 (Q): N 116.903 116.903 120.457 -3.554 RESID 97 (Q): HA 4.930 4.930 4.734 0.196 RESID 97 (Q): C 175.270 175.270 174.724 0.546 RESID 97 (Q): CA 54.851 54.851 53.431 1.420 RESID 97 (Q): CB 33.758 33.758 31.036 2.722 RESID 97 (Q): H 8.369 8.369 8.496 -0.127 RESID 98 (D): N 124.971 124.971 121.544 3.427 RESID 98 (D): C 175.217 175.217 175.894 -0.677 RESID 98 (D): CA 52.039 52.039 52.844 -0.805 RESID 98 (D): CB 42.195 42.195 42.169 0.027 RESID 98 (D): H 8.395 8.395 8.324 0.071 RESID 99 (P): HA 4.234 4.234 4.351 -0.117 RESID 99 (P): C 178.433 178.433 177.620 0.813 RESID 99 (P): CA 64.695 64.695 64.787 -0.092 RESID 99 (P): CB 32.352 32.352 32.167 0.185 RESID 100 (E): N 116.223 116.223 118.114 -1.891 RESID 100 (E): HA 4.220 4.220 4.159 0.061 RESID 100 (E): C 176.678 176.678 176.049 0.629 RESID 100 (E): CA 56.726 56.726 58.002 -1.276 RESID 100 (E): CB 30.945 30.945 28.612 2.333 RESID 100 (E): H 8.643 8.643 8.899 -0.256 RESID 101 (D): N 119.053 119.053 118.806 0.247 RESID 101 (D): HA 4.543 4.543 4.867 -0.324 RESID 101 (D): C 174.771 174.771 176.222 -1.451 RESID 101 (D): CA 53.914 53.914 53.191 0.723 RESID 101 (D): CB 40.789 40.789 40.725 0.064 RESID 101 (D): H 7.597 7.597 8.127 -0.530 RESID 102 (L): N 123.986 123.986 122.173 1.813 RESID 102 (L): HA 4.390 4.390 4.306 0.084 RESID 102 (L): C 177.141 177.141 177.693 -0.552 RESID 102 (L): CA 57.660 57.660 56.626 1.034 RESID 102 (L): CB 42.660 42.660 41.893 0.767 RESID 102 (L): H 8.534 8.534 7.634 0.900 RESID 103 (S): N 112.339 112.339 112.504 -0.165 RESID 103 (S): HA 4.290 4.290 4.418 -0.128 RESID 103 (S): C 174.106 174.106 174.604 -0.498 RESID 103 (S): CA 60.945 60.945 60.841 0.104 RESID 103 (S): CB 63.757 63.757 63.519 0.238 RESID 103 (S): H 7.867 7.867 8.415 -0.548 RESID 104 (T): N 123.070 123.070 115.987 7.083 RESID 104 (T): HA 5.373 5.373 4.517 0.856 RESID 104 (T): C 180.693 180.693 172.642 8.051 RESID 104 (T): CA 63.289 63.289 62.222 1.067 RESID 104 (T): CB 69.382 69.382 70.984 -1.602 RESID 104 (T): H 8.830 8.830 8.039 0.791 RESID 105 (F): N 122.582 122.582 119.939 2.643 RESID 105 (F): HA 5.470 5.470 4.886 0.584 RESID 105 (F): C 179.211 179.211 172.429 6.782 RESID 105 (F): CA 55.320 55.320 56.116 -0.796 RESID 105 (F): CB 41.790 41.790 41.555 0.235 RESID 105 (F): H 9.170 9.170 8.573 0.597 RESID 106 (A): N 119.567 119.567 122.328 -2.761 RESID 106 (A): C 175.603 175.603 175.029 0.574 RESID 106 (A): H 8.770 8.770 9.264 -0.494 RESID 107 (Y): N 109.933 109.933 116.275 -6.342 RESID 107 (Y): HA 4.920 4.920 5.379 -0.459 RESID 107 (Y): C 180.426 180.426 172.864 7.562 RESID 107 (Y): CA 57.080 57.080 55.743 1.337 RESID 107 (Y): CB 40.789 40.789 40.992 -0.203 RESID 107 (Y): H 7.950 7.950 9.367 -1.417 RESID 108 (I): N 120.613 120.613 117.967 2.646 RESID 108 (I): HA 5.370 5.370 4.657 0.713 RESID 108 (I): C 176.212 176.212 175.593 0.619 RESID 108 (I): CA 59.540 59.540 58.873 0.667 RESID 108 (I): CB 39.380 39.380 39.357 0.023 RESID 108 (I): H 8.869 8.869 8.759 0.110 RESID 109 (T): N 116.505 116.505 114.372 2.133 RESID 109 (T): HA 5.669 5.669 4.557 1.112 RESID 109 (T): C 173.505 173.505 173.395 0.110 RESID 109 (T): CA 59.070 59.070 60.547 -1.477 RESID 109 (T): H 9.489 9.489 8.094 1.395 RESID 110 (K): N 122.960 122.960 119.226 3.734 RESID 110 (K): HA 4.460 4.460 4.271 0.189 RESID 110 (K): C 175.937 175.937 175.741 0.196 RESID 110 (K): CA 55.789 55.789 56.547 -0.758 RESID 110 (K): CB 34.227 34.227 33.406 0.821 RESID 110 (K): H 7.831 7.831 8.252 -0.421 RESID 111 (D): N 127.409 127.409 119.370 8.039 RESID 111 (D): HA 4.781 4.781 4.863 -0.082 RESID 111 (D): C 176.396 176.396 178.231 -1.835 RESID 111 (D): CA 53.914 53.914 53.130 0.784 RESID 111 (D): CB 43.133 43.133 42.752 0.381 RESID 111 (D): H 8.769 8.769 8.666 0.103 RESID 112 (L): N 125.913 125.913 122.327 3.586 RESID 112 (L): HA 4.150 4.150 4.308 -0.158 RESID 112 (L): C 178.553 178.553 176.974 1.579 RESID 112 (L): CA 57.190 57.190 57.201 -0.011 RESID 112 (L): CB 41.790 41.790 42.054 -0.264 RESID 112 (L): H 8.593 8.593 8.643 -0.050 RESID 113 (K): N 117.189 117.189 118.390 -1.201 RESID 113 (K): HA 4.262 4.262 4.289 -0.027 RESID 113 (K): C 177.180 177.180 175.412 1.768 RESID 113 (K): CA 58.133 58.133 55.969 2.164 RESID 113 (K): CB 32.820 32.820 32.887 -0.067 RESID 113 (K): H 8.207 8.207 7.994 0.213 RESID 114 (S): N 112.492 112.492 113.070 -0.578 RESID 114 (S): CA 58.601 58.601 58.786 -0.185 RESID 114 (S): CB 65.164 65.164 61.709 3.455 RESID 114 (S): H 7.755 7.755 7.966 -0.211 RESID 115 (N): HA 4.389 4.389 4.741 -0.352 RESID 115 (N): C 174.203 174.203 175.233 -1.030 RESID 115 (N): CA 54.383 54.383 53.796 0.587 RESID 115 (N): CB 37.977 37.977 39.758 -1.781 RESID 116 (H): N 116.822 116.822 115.786 1.036 RESID 116 (H): HA 4.930 4.930 4.746 0.184 RESID 116 (H): C 173.898 173.898 173.711 0.187 RESID 116 (H): CA 54.910 54.910 54.973 -0.063 RESID 116 (H): CB 32.650 32.650 32.828 -0.178 RESID 116 (H): H 7.690 7.690 8.110 -0.420 RESID 117 (H): N 118.253 118.253 120.073 -1.820 RESID 117 (H): HA 5.320 5.320 4.697 0.623 RESID 117 (H): C 173.695 173.695 173.913 -0.218 RESID 117 (H): CA 56.350 56.350 56.126 0.224 RESID 117 (H): CB 32.350 32.350 29.242 3.108 RESID 117 (H): H 8.340 8.340 8.436 -0.096 RESID 118 (Y): N 118.301 118.301 126.689 -8.388 RESID 118 (Y): HA 5.010 5.010 4.815 0.195 RESID 118 (Y): C 173.530 173.530 174.379 -0.849 RESID 118 (Y): CA 56.730 56.730 56.639 0.091 RESID 118 (Y): CB 43.240 43.240 41.552 1.688 RESID 118 (Y): H 9.080 9.080 8.412 0.668 RESID 119 (C): N 121.015 121.015 122.189 -1.174 RESID 119 (C): HA 5.063 5.063 4.378 0.685 RESID 119 (C): C 180.664 180.664 173.325 7.339 RESID 119 (C): CA 56.726 56.726 56.343 0.383 RESID 119 (C): CB 29.539 29.539 28.560 0.979 RESID 119 (C): H 9.120 9.120 8.921 0.199 RESID 120 (H): N 110.134 110.134 124.985 -14.851 RESID 120 (H): HA 4.699 4.699 4.954 -0.255 RESID 120 (H): C 180.776 180.776 174.068 6.708 RESID 120 (H): CA 55.320 55.320 54.732 0.588 RESID 120 (H): CB 32.352 32.352 31.293 1.059 RESID 120 (H): H 8.482 8.482 8.835 -0.353 RESID 121 (V): N 120.855 120.855 122.668 -1.813 RESID 121 (V): HA 4.350 4.350 4.445 -0.095 RESID 121 (V): C 173.419 173.419 173.052 0.367 RESID 121 (V): CA 61.410 61.410 60.943 0.467 RESID 121 (V): CB 33.280 33.280 33.513 -0.233 RESID 121 (V): H 7.929 7.929 8.698 -0.769 RESID 122 (F): N 124.384 124.384 127.665 -3.281 RESID 122 (F): HA 5.420 5.420 5.344 0.076 RESID 122 (F): C 174.876 174.876 174.383 0.493 RESID 122 (F): CA 55.320 55.320 56.225 -0.905 RESID 122 (F): CB 44.540 44.540 43.669 0.871 RESID 122 (F): H 8.910 8.910 9.176 -0.266 RESID 123 (T): N 112.451 112.451 113.723 -1.272 RESID 123 (T): HA 5.147 5.147 4.488 0.659 RESID 123 (T): C 174.096 174.096 172.271 1.825 RESID 123 (T): CA 61.843 61.843 59.640 2.203 RESID 123 (T): CB 71.218 71.218 70.879 0.339 RESID 123 (T): H 8.668 8.668 9.083 -0.415 RESID 124 (A): N 128.922 128.922 126.675 2.247 RESID 124 (A): HA 4.720 4.720 4.395 0.325 RESID 124 (A): C 177.168 177.168 176.474 0.694 RESID 124 (A): CA 50.890 50.890 49.793 1.097 RESID 124 (A): CB 21.100 21.100 21.267 -0.167 RESID 124 (A): H 9.180 9.180 8.625 0.555 RESID 125 (F): N 115.427 115.427 115.872 -0.445 RESID 125 (F): HA 4.290 4.290 4.631 -0.341 RESID 125 (F): C 174.703 174.703 175.900 -1.197 RESID 125 (F): CA 60.470 60.470 57.637 2.833 RESID 125 (F): CB 38.060 38.060 39.179 -1.119 RESID 125 (F): H 8.560 8.560 8.227 0.333 RESID 126 (D): N 115.745 115.745 118.899 -3.154 RESID 126 (D): HA 4.843 4.843 4.963 -0.120 RESID 126 (D): C 176.532 176.532 176.212 0.320 RESID 126 (D): CA 53.445 53.445 53.269 0.176 RESID 126 (D): CB 44.070 44.070 44.323 -0.253 RESID 126 (D): H 7.417 7.417 7.711 -0.294 RESID 127 (V): N 121.923 121.923 123.047 -1.124 RESID 127 (V): HA 3.590 3.590 3.768 -0.178 RESID 127 (V): C 176.863 176.863 177.131 -0.268 RESID 127 (V): CA 65.630 65.630 66.710 -1.080 RESID 127 (V): CB 31.830 31.830 32.208 -0.378 RESID 127 (V): H 8.508 8.508 8.583 -0.075 RESID 128 (N): N 118.851 118.851 118.001 0.850 RESID 128 (N): HA 4.476 4.476 4.357 0.119 RESID 128 (N): C 178.251 178.251 177.341 0.910 RESID 128 (N): CA 56.258 56.258 56.178 0.080 RESID 128 (N): CB 37.977 37.977 37.943 0.034 RESID 128 (N): H 8.207 8.207 8.389 -0.182 RESID 129 (L): N 122.549 122.549 119.151 3.398 RESID 129 (L): HA 4.210 4.210 3.963 0.247 RESID 129 (L): C 178.003 178.003 178.275 -0.272 RESID 129 (L): CA 57.190 57.190 57.881 -0.691 RESID 129 (L): CB 41.790 41.790 40.719 1.071 RESID 129 (L): H 8.223 8.223 8.188 0.035 RESID 130 (A): N 120.036 120.036 122.247 -2.211 RESID 130 (A): HA 3.310 3.310 4.095 -0.785 RESID 130 (A): C 178.172 178.172 179.102 -0.930 RESID 130 (A): CA 55.780 55.780 55.163 0.617 RESID 130 (A): CB 19.070 19.070 18.138 0.932 RESID 130 (A): H 7.360 7.360 7.981 -0.621 RESID 131 (A): N 116.989 116.989 120.230 -3.241 RESID 131 (A): HA 3.710 3.710 4.335 -0.625 RESID 131 (A): C 180.163 180.163 179.982 0.181 RESID 131 (A): CA 55.780 55.780 54.302 1.478 RESID 131 (A): CB 17.830 17.830 18.098 -0.268 RESID 131 (A): H 7.360 7.360 8.484 -1.124 RESID 132 (E): N 119.462 119.462 119.664 -0.202 RESID 132 (E): HA 3.888 3.888 3.996 -0.108 RESID 132 (E): C 179.243 179.243 178.641 0.602 RESID 132 (E): CA 59.539 59.539 59.238 0.301 RESID 132 (E): CB 29.539 29.539 29.492 0.046 RESID 132 (E): H 7.673 7.673 8.086 -0.413 RESID 133 (I): N 123.218 123.218 120.754 2.464 RESID 133 (I): HA 2.780 2.780 3.360 -0.580 RESID 133 (I): C 177.421 177.421 178.159 -0.738 RESID 133 (I): CA 66.490 66.490 65.151 1.339 RESID 133 (I): CB 36.650 36.650 37.483 -0.833 RESID 133 (I): H 8.154 8.154 7.761 0.393 RESID 134 (I): N 118.244 118.244 119.540 -1.296 RESID 134 (I): HA 3.540 3.540 3.373 0.167 RESID 134 (I): C 179.385 179.385 177.646 1.739 RESID 134 (I): CA 63.280 63.280 64.003 -0.723 RESID 134 (I): CB 36.100 36.100 36.658 -0.558 RESID 134 (I): H 7.376 7.376 7.854 -0.478 RESID 135 (L): N 123.061 123.061 121.755 1.306 RESID 135 (L): HA 4.190 4.190 3.793 0.397 RESID 135 (L): C 179.858 179.858 178.449 1.409 RESID 135 (L): CA 58.190 58.190 58.800 -0.610 RESID 135 (L): CB 41.860 41.860 41.706 0.154 RESID 135 (L): H 8.036 8.036 8.336 -0.300 RESID 136 (T): N 119.647 119.647 114.929 4.718 RESID 136 (T): HA 3.725 3.725 3.978 -0.253 RESID 136 (T): C 176.088 176.088 176.692 -0.604 RESID 136 (T): CA 58.601 58.601 66.524 -7.923 RESID 136 (T): CB 67.976 67.976 68.599 -0.623 RESID 136 (T): H 8.508 8.508 8.269 0.239 RESID 137 (L): N 123.182 123.182 121.570 1.612 RESID 137 (L): HA 3.740 3.740 3.801 -0.061 RESID 137 (L): C 178.341 178.341 178.721 -0.380 RESID 137 (L): CA 58.260 58.260 58.189 0.071 RESID 137 (L): CB 41.550 41.550 41.493 0.057 RESID 137 (L): H 8.520 8.520 8.288 0.232 RESID 138 (G): N 105.266 105.266 105.402 -0.136 RESID 138 (G): C 176.973 176.973 176.253 0.720 RESID 138 (G): CA 47.351 47.351 47.101 0.250 RESID 138 (G): H 7.858 7.858 8.360 -0.502 RESID 139 (Q): N 123.485 123.485 121.104 2.381 RESID 139 (Q): C 177.891 177.891 178.754 -0.863 RESID 139 (Q): CA 58.601 58.601 58.518 0.083 RESID 139 (Q): CB 28.133 28.133 27.970 0.163 RESID 139 (Q): H 8.195 8.195 8.576 -0.381 RESID 140 (A): N 122.754 122.754 123.516 -0.762 RESID 140 (A): HA 3.709 3.709 4.114 -0.405 RESID 140 (A): C 178.987 178.987 178.659 0.328 RESID 140 (A): CA 55.780 55.780 55.020 0.760 RESID 140 (A): CB 17.410 17.410 18.545 -1.135 RESID 140 (A): H 8.530 8.530 8.477 0.053 RESID 141 (F): N 116.275 116.275 119.449 -3.174 RESID 141 (F): HA 4.090 4.090 4.270 -0.180 RESID 141 (F): C 178.129 178.129 177.434 0.695 RESID 141 (F): CA 61.240 61.240 60.711 0.529 RESID 141 (F): CB 39.383 39.383 39.020 0.363 RESID 141 (F): H 7.920 7.920 8.537 -0.617 RESID 142 (E): N 119.967 119.967 120.370 -0.403 RESID 142 (E): HA 4.227 4.227 4.149 0.078 RESID 142 (E): C 179.250 179.250 177.833 1.417 RESID 142 (E): CA 59.539 59.539 58.595 0.944 RESID 142 (E): CB 29.539 29.539 30.239 -0.700 RESID 142 (E): H 7.713 7.713 8.389 -0.676 RESID 143 (V): N 120.189 120.189 120.066 0.123 RESID 143 (V): HA 3.683 3.683 3.782 -0.099 RESID 143 (V): C 178.066 178.066 175.682 2.384 RESID 143 (V): CA 66.570 66.570 64.845 1.725 RESID 143 (V): CB 31.883 31.883 32.433 -0.550 RESID 143 (V): H 8.608 8.608 7.655 0.953 RESID 144 (A): N 121.753 121.753 120.486 1.267 RESID 144 (A): HA 4.000 4.000 4.444 -0.444 RESID 144 (A): C 180.776 180.776 175.462 5.314 RESID 144 (A): CA 55.780 55.780 51.890 3.890 RESID 144 (A): CB 18.770 18.770 18.988 -0.218 RESID 144 (A): H 8.399 8.399 7.494 0.905 RESID 145 (Y): N 119.962 119.962 123.252 -3.290 RESID 145 (Y): HA 4.190 4.190 4.483 -0.293 RESID 145 (Y): C 177.645 177.645 173.531 4.114 RESID 145 (Y): CA 60.880 60.880 57.510 3.370 RESID 145 (Y): CB 37.980 37.980 42.517 -4.537 RESID 145 (Y): H 8.190 8.190 8.469 -0.279 N HA C CA CB H RESID 15 (I): ----- -0.207 0.729 1.634 2.088 ----- RESID 16 (A): -0.475 -0.011 -0.115 0.291 0.988 0.266 RESID 17 (Q): 1.346 0.101 -0.870 -0.402 0.036 -0.613 RESID 18 (S): -1.684 -0.447 1.031 0.412 -0.194 -0.410 RESID 19 (C): -2.856 -0.276 7.102 0.642 0.030 0.040 RESID 20 (D): 2.416 ----- ----- -0.297 -3.153 -0.143 RESID 21 (Y): 2.105 0.085 1.155 0.614 0.261 0.333 RESID 22 (K): -0.254 0.033 -0.117 0.811 1.808 0.082 RESID 23 (A): -3.993 0.566 -0.857 1.490 -0.849 0.179 RESID 24 (A): 0.487 0.622 0.782 -0.076 -0.112 0.085 RESID 25 (Y): -3.372 0.292 ----- -1.690 1.861 -0.268 RESID 26 (L): -1.136 -0.140 -0.965 0.265 -1.837 0.354 RESID 27 (G): 1.627 ----- 4.511 -1.296 ----- -2.016 RESID 28 (S): -2.615 0.536 ----- -1.016 -0.913 -0.290 RESID 29 (M): -1.007 0.098 0.313 0.110 0.668 -0.118 RESID 30 (L): 5.561 0.444 0.809 1.898 1.372 0.467 RESID 31 (I): -0.884 0.169 0.085 -2.005 -1.187 0.322 RESID 32 (K): ----- 0.488 -0.136 -0.088 0.021 ----- RESID 33 (E): -0.062 0.076 -1.277 -0.958 2.340 -0.380 RESID 34 (L): 4.044 -0.902 -0.302 1.155 -1.391 0.159 RESID 35 (R): 5.256 -0.046 -0.560 -0.193 1.450 -0.023 RESID 36 (G): -5.304 ----- ----- 1.380 ----- -0.934 RESID 37 (T): ----- -0.051 0.702 2.030 -0.445 ----- RESID 38 (E): -0.476 0.205 1.806 0.587 0.523 -0.122 RESID 39 (S): 1.917 ----- -0.291 0.774 ----- -0.188 RESID 40 (T): ----- 0.107 -0.856 0.393 -0.185 ----- RESID 41 (Q): 0.128 -0.307 0.050 1.717 -0.288 -0.116 RESID 42 (D): -0.638 -0.061 -0.350 0.431 1.458 -0.173 RESID 43 (A): -1.435 -0.217 0.375 0.356 1.020 -0.383 RESID 44 (C): -2.188 -0.101 0.057 2.077 -0.305 -0.562 RESID 45 (A): -1.654 0.073 -5.736 0.137 -0.368 -0.753 RESID 46 (K): 0.527 0.049 0.657 ----- ----- -0.029 RESID 47 (M): -0.796 0.129 1.409 -2.276 -1.796 0.579 RESID 48 (R): 0.428 -0.112 0.343 1.663 0.554 -0.309 RESID 49 (A): -1.063 -0.386 1.180 0.033 -0.973 -0.650 RESID 50 (N): 0.036 0.064 0.881 -0.291 0.485 -0.291 RESID 51 (C): 0.011 -0.065 -1.506 1.324 -0.609 -0.554 RESID 52 (Q): -1.424 0.218 ----- -1.758 0.660 0.180 RESID 53 (K): 1.876 ----- ----- -0.665 0.737 0.179 RESID 55 (T): ----- 0.341 ----- -1.823 0.425 ----- RESID 56 (E): 1.123 0.079 -0.839 -0.482 1.398 -0.299 RESID 57 (Q): 0.230 0.054 0.099 -0.430 0.091 0.094 RESID 58 (M): 5.346 -0.008 1.807 0.276 -0.819 0.539 RESID 59 (K): -0.832 -0.128 0.920 1.101 -0.672 0.767 RESID 60 (K): 1.013 0.262 0.903 -0.527 1.672 -0.637 RESID 61 (V): 4.531 -0.203 0.395 1.097 -0.351 -0.088 RESID 62 (P): ----- -0.059 -0.106 0.178 -0.193 ----- RESID 63 (T): -2.374 0.247 0.774 -0.911 -0.405 -0.301 RESID 64 (I): -0.361 ----- ----- -0.496 0.784 0.493 RESID 65 (I): ----- 0.591 0.734 -0.866 1.339 ----- RESID 66 (L): -19.655 0.244 -0.435 -0.521 1.760 0.436 RESID 67 (S): 1.171 0.577 1.614 0.251 0.854 0.644 RESID 68 (V): 0.430 0.192 0.579 1.598 0.009 0.131 RESID 69 (S): -2.759 -0.041 -1.539 0.829 2.181 -0.008 RESID 70 (A): -7.530 -0.046 -0.724 0.079 -0.245 0.002 RESID 71 (K): -2.560 -0.154 0.936 1.573 0.436 -0.189 RESID 72 (G): 2.078 ----- ----- 0.324 ----- 0.072 RESID 73 (V): -0.151 0.300 ----- -0.341 0.189 0.781 RESID 74 (K): 0.924 0.375 ----- 0.052 0.666 0.237 RESID 75 (F): 1.601 0.287 ----- -2.322 -1.960 -0.662 RESID 76 (I): 1.475 -0.118 0.609 -0.908 -0.911 -0.067 RESID 77 (D): 1.338 -0.521 1.342 2.329 0.642 -0.146 RESID 78 (A): 1.778 -0.265 -0.285 0.604 0.179 -0.128 RESID 79 (T): -1.005 -0.049 0.729 -0.205 0.270 0.378 RESID 80 (N): 1.225 -0.087 ----- 1.030 0.715 0.402 RESID 81 (K): -5.378 ----- -0.530 -0.019 -2.159 -0.282 RESID 82 (N): 0.539 -0.154 1.076 0.785 -2.626 0.801 RESID 83 (I): -0.153 -0.180 0.382 2.005 2.178 0.043 RESID 84 (I): 3.362 -0.288 -0.316 2.339 0.579 0.094 RESID 85 (A): 0.310 ----- -0.533 -0.371 ----- -0.962 RESID 87 (H): ----- 0.091 1.430 ----- 1.541 ----- RESID 88 (E): 3.265 0.246 1.562 -0.093 -0.151 0.255 RESID 89 (I): 1.209 0.160 -1.799 -3.446 0.724 -0.754 RESID 90 (R): 2.473 0.381 0.358 -0.179 -0.249 -0.501 RESID 91 (N): -0.627 0.356 -1.225 -1.072 0.254 0.163 RESID 92 (I): -0.364 1.139 -1.163 -1.151 2.117 -0.585 RESID 93 (S): -3.476 0.387 6.284 -3.642 2.744 1.080 RESID 94 (C): -3.757 -0.671 1.225 1.436 -4.223 0.866 RESID 95 (A): -2.027 -0.204 3.020 0.692 -2.391 0.114 RESID 96 (A): 0.877 0.014 1.157 0.247 0.976 0.080 RESID 97 (Q): -3.554 0.196 0.546 1.420 2.722 -0.127 RESID 98 (D): 3.427 ----- -0.677 -0.805 0.027 0.071 RESID 99 (P): ----- -0.117 0.813 -0.092 0.185 ----- RESID 100 (E): -1.891 0.061 0.629 -1.276 2.333 -0.256 RESID 101 (D): 0.247 -0.324 -1.451 0.723 0.064 -0.530 RESID 102 (L): 1.813 0.084 -0.552 1.034 0.767 0.900 RESID 103 (S): -0.165 -0.128 -0.498 0.104 0.238 -0.548 RESID 104 (T): 7.083 0.856 8.051 1.067 -1.602 0.791 RESID 105 (F): 2.643 0.584 6.782 -0.796 0.235 0.597 RESID 106 (A): -2.761 ----- 0.574 ----- ----- -0.494 RESID 107 (Y): -6.342 -0.459 7.562 1.337 -0.203 -1.417 RESID 108 (I): 2.646 0.713 0.619 0.667 0.023 0.110 RESID 109 (T): 2.133 1.112 0.110 -1.477 ----- 1.395 RESID 110 (K): 3.734 0.189 0.196 -0.758 0.821 -0.421 RESID 111 (D): 8.039 -0.082 -1.835 0.784 0.381 0.103 RESID 112 (L): 3.586 -0.158 1.579 -0.011 -0.264 -0.050 RESID 113 (K): -1.201 -0.027 1.768 2.164 -0.067 0.213 RESID 114 (S): -0.578 ----- ----- -0.185 3.455 -0.211 RESID 115 (N): ----- -0.352 -1.030 0.587 -1.781 ----- RESID 116 (H): 1.036 0.184 0.187 -0.063 -0.178 -0.420 RESID 117 (H): -1.820 0.623 -0.218 0.224 3.108 -0.096 RESID 118 (Y): -8.388 0.195 -0.849 0.091 1.688 0.668 RESID 119 (C): -1.174 0.685 7.339 0.383 0.979 0.199 RESID 120 (H): -14.851 -0.255 6.708 0.588 1.059 -0.353 RESID 121 (V): -1.813 -0.095 0.367 0.467 -0.233 -0.769 RESID 122 (F): -3.281 0.076 0.493 -0.905 0.871 -0.266 RESID 123 (T): -1.272 0.659 1.825 2.203 0.339 -0.415 RESID 124 (A): 2.247 0.325 0.694 1.097 -0.167 0.555 RESID 125 (F): -0.445 -0.341 -1.197 2.833 -1.119 0.333 RESID 126 (D): -3.154 -0.120 0.320 0.176 -0.253 -0.294 RESID 127 (V): -1.124 -0.178 -0.268 -1.080 -0.378 -0.075 RESID 128 (N): 0.850 0.119 0.910 0.080 0.034 -0.182 RESID 129 (L): 3.398 0.247 -0.272 -0.691 1.071 0.035 RESID 130 (A): -2.211 -0.785 -0.930 0.617 0.932 -0.621 RESID 131 (A): -3.241 -0.625 0.181 1.478 -0.268 -1.124 RESID 132 (E): -0.202 -0.108 0.602 0.301 0.046 -0.413 RESID 133 (I): 2.464 -0.580 -0.738 1.339 -0.833 0.393 RESID 134 (I): -1.296 0.167 1.739 -0.723 -0.558 -0.478 RESID 135 (L): 1.306 0.397 1.409 -0.610 0.154 -0.300 RESID 136 (T): 4.718 -0.253 -0.604 -7.923 -0.623 0.239 RESID 137 (L): 1.612 -0.061 -0.380 0.071 0.057 0.232 RESID 138 (G): -0.136 ----- 0.720 0.250 ----- -0.502 RESID 139 (Q): 2.381 ----- -0.863 0.083 0.163 -0.381 RESID 140 (A): -0.762 -0.405 0.328 0.760 -1.135 0.053 RESID 141 (F): -3.174 -0.180 0.695 0.529 0.363 -0.617 RESID 142 (E): -0.403 0.078 1.417 0.944 -0.700 -0.676 RESID 143 (V): 0.123 -0.099 2.384 1.725 -0.550 0.953 RESID 144 (A): 1.267 -0.444 5.314 3.890 -0.218 0.905 RESID 145 (Y): -3.290 -0.293 4.114 3.370 -4.537 -0.279 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 120 Average Difference: 0.273 +/- 3.510 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 121 Average Difference: -0.047 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 2.191 ppm Count: 116 Average Difference: -0.720 +/- 2.078 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 127 Average Difference: -0.201 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 121 Average Difference: -0.142 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 120 Average Difference: 0.060 +/- 0.518 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 123.001 -2.223 RESID 13 (K): C 176.476 176.476 175.560 0.916 RESID 13 (K): CA 58.601 58.601 56.778 1.823 RESID 13 (K): CB 32.820 32.820 32.376 0.444 RESID 13 (K): H 7.984 7.984 8.448 -0.464 RESID 15 (I): HA 3.820 3.820 4.088 -0.268 RESID 15 (I): C 176.376 176.376 176.008 0.368 RESID 15 (I): CA 63.570 63.570 61.676 1.894 RESID 15 (I): CB 39.380 39.380 37.748 1.632 RESID 16 (A): N 121.364 121.364 120.717 0.647 RESID 16 (A): HA 4.438 4.438 4.534 -0.096 RESID 16 (A): C 177.494 177.494 177.748 -0.254 RESID 16 (A): CA 52.976 52.976 52.611 0.365 RESID 16 (A): CB 20.333 20.333 19.609 0.724 RESID 16 (A): H 8.081 8.081 7.728 0.353 RESID 17 (Q): N 118.109 118.109 115.842 2.267 RESID 17 (Q): HA 4.573 4.573 4.441 0.132 RESID 17 (Q): C 173.632 173.632 174.301 -0.669 RESID 17 (Q): CA 54.851 54.851 55.142 -0.291 RESID 17 (Q): CB 30.477 30.477 30.750 -0.273 RESID 17 (Q): H 7.550 7.550 8.173 -0.623 RESID 18 (S): N 112.384 112.384 114.788 -2.404 RESID 18 (S): HA 4.388 4.388 5.171 -0.783 RESID 18 (S): C 173.780 173.780 172.538 1.242 RESID 18 (S): CA 57.664 57.664 57.733 -0.070 RESID 18 (S): CB 65.164 65.164 65.189 -0.025 RESID 18 (S): H 7.666 7.666 7.898 -0.232 RESID 19 (C): N 120.116 120.116 123.676 -3.560 RESID 19 (C): HA 4.330 4.330 4.399 -0.069 RESID 19 (C): C 180.387 180.387 173.765 6.622 RESID 19 (C): CA 58.601 58.601 59.006 -0.405 RESID 19 (C): CB 30.008 30.008 28.829 1.179 RESID 19 (C): H 8.835 8.835 8.636 0.199 RESID 20 (D): N 124.416 124.416 125.331 -0.915 RESID 20 (D): CA 52.976 52.976 52.761 0.215 RESID 20 (D): CB 42.195 42.195 42.834 -0.639 RESID 20 (D): H 7.847 7.847 8.407 -0.560 RESID 21 (Y): N 121.296 121.296 124.394 -3.098 RESID 21 (Y): HA 4.730 4.730 4.750 -0.020 RESID 21 (Y): C 175.793 175.793 174.682 1.111 RESID 21 (Y): CA 57.200 57.200 56.137 1.063 RESID 21 (Y): CB 43.240 43.240 43.355 -0.115 RESID 21 (Y): H 9.070 9.070 8.561 0.509 RESID 22 (K): N 122.820 122.820 120.634 2.186 RESID 22 (K): HA 5.192 5.192 5.281 -0.089 RESID 22 (K): C 175.793 175.793 174.650 1.143 RESID 22 (K): CA 56.258 56.258 55.165 1.093 RESID 22 (K): CB 33.758 33.758 33.840 -0.082 RESID 22 (K): H 8.711 8.711 8.581 0.130 RESID 23 (A): N 123.073 123.073 126.316 -3.243 RESID 23 (A): HA 4.730 4.730 4.677 0.053 RESID 23 (A): C 174.515 174.515 175.213 -0.698 RESID 23 (A): CA 51.570 51.570 50.492 1.078 RESID 23 (A): CB 21.628 21.628 23.144 -1.516 RESID 23 (A): H 8.727 8.727 8.910 -0.183 RESID 24 (A): N 122.486 122.486 126.785 -4.299 RESID 24 (A): HA 5.181 5.181 4.721 0.460 RESID 24 (A): C 176.835 176.835 176.350 0.485 RESID 24 (A): CA 51.570 51.570 51.775 -0.205 RESID 24 (A): CB 20.120 20.120 19.950 0.171 RESID 24 (A): H 8.675 8.675 8.759 -0.084 RESID 25 (Y): N 122.698 122.698 125.467 -2.769 RESID 25 (Y): HA 5.010 5.010 4.315 0.695 RESID 25 (Y): CA 54.340 54.340 56.056 -1.716 RESID 25 (Y): CB 39.850 39.850 37.710 2.140 RESID 25 (Y): H 8.270 8.270 8.417 -0.147 RESID 26 (L): N 127.997 127.997 129.066 -1.069 RESID 26 (L): HA 3.920 3.920 4.013 -0.093 RESID 26 (L): C 175.983 175.983 176.484 -0.501 RESID 26 (L): CA 56.726 56.726 56.066 0.661 RESID 26 (L): CB 41.070 41.070 42.831 -1.761 RESID 26 (L): H 8.700 8.700 7.780 0.920 RESID 27 (G): N 102.901 102.901 102.318 0.583 RESID 27 (G): C 176.219 176.219 171.180 5.039 RESID 27 (G): CA 43.601 43.601 44.831 -1.230 RESID 27 (G): H 5.891 5.891 7.736 -1.845 RESID 28 (S): N 111.551 111.551 113.523 -1.972 RESID 28 (S): HA 5.785 5.785 5.463 0.322 RESID 28 (S): CA 56.258 56.258 56.840 -0.582 RESID 28 (S): CB 65.632 65.632 66.130 -0.498 RESID 28 (S): H 7.981 7.981 8.220 -0.239 RESID 29 (M): N 119.493 119.493 121.129 -1.636 RESID 29 (M): HA 4.725 4.725 4.725 0.000 RESID 29 (M): C 174.143 174.143 174.082 0.061 RESID 29 (M): CA 54.036 54.036 54.159 -0.123 RESID 29 (M): CB 37.268 37.268 36.197 1.071 RESID 29 (M): H 8.704 8.704 8.887 -0.183 RESID 30 (L): N 128.150 128.150 123.032 5.118 RESID 30 (L): HA 3.785 3.785 3.664 0.120 RESID 30 (L): C 175.857 175.857 175.121 0.736 RESID 30 (L): CA 56.250 56.250 53.842 2.408 RESID 30 (L): CB 42.660 42.660 41.635 1.026 RESID 30 (L): H 8.630 8.630 8.297 0.333 RESID 31 (I): N 127.723 127.723 129.322 -1.599 RESID 31 (I): HA 4.190 4.190 4.152 0.038 RESID 31 (I): C 174.881 174.881 175.050 -0.169 RESID 31 (I): CA 57.660 57.660 59.898 -2.237 RESID 31 (I): CB 37.110 37.110 38.201 -1.091 RESID 31 (I): H 8.560 8.560 8.528 0.032 RESID 32 (K): HA 4.055 4.055 3.937 0.118 RESID 32 (K): C 176.272 176.272 176.934 -0.662 RESID 32 (K): CA 58.601 58.601 58.682 -0.081 RESID 32 (K): CB 32.820 32.820 32.975 -0.155 RESID 33 (E): N 118.638 118.638 120.167 -1.529 RESID 33 (E): HA 4.388 4.388 4.165 0.223 RESID 33 (E): C 173.962 173.962 175.213 -1.251 RESID 33 (E): CA 54.851 54.851 55.702 -0.851 RESID 33 (E): CB 30.945 30.945 28.968 1.977 RESID 33 (E): H 7.723 7.723 8.186 -0.463 RESID 34 (L): N 126.535 126.535 124.751 1.784 RESID 34 (L): HA 3.945 3.945 4.170 -0.225 RESID 34 (L): C 176.870 176.870 177.285 -0.415 RESID 34 (L): CA 54.850 54.850 54.930 -0.080 RESID 34 (L): CB 41.720 41.720 41.747 -0.027 RESID 34 (L): H 8.446 8.446 8.063 0.383 RESID 35 (R): N 128.447 128.447 123.996 4.451 RESID 35 (R): HA 4.555 4.555 4.481 0.074 RESID 35 (R): C 176.110 176.110 176.064 0.046 RESID 35 (R): CA 54.851 54.851 54.766 0.085 RESID 35 (R): CB 30.477 30.477 31.258 -0.780 RESID 35 (R): H 8.680 8.680 8.500 0.180 RESID 36 (G): N 107.406 107.406 112.872 -5.466 RESID 36 (G): CA 45.906 45.906 45.816 0.090 RESID 36 (G): H 7.182 7.182 8.363 -1.181 RESID 37 (T): HA 4.060 4.060 4.156 -0.096 RESID 37 (T): C 176.634 176.634 176.278 0.356 RESID 37 (T): CA 65.632 65.632 64.070 1.562 RESID 37 (T): CB 68.445 68.445 68.994 -0.549 RESID 38 (E): N 122.251 122.251 122.258 -0.007 RESID 38 (E): HA 4.126 4.126 3.947 0.179 RESID 38 (E): C 179.981 179.981 178.622 1.359 RESID 38 (E): CA 60.008 60.008 59.512 0.496 RESID 38 (E): CB 29.539 29.539 28.850 0.689 RESID 38 (E): H 8.450 8.450 8.431 0.019 RESID 39 (S): N 115.966 115.966 114.303 1.663 RESID 39 (S): C 175.991 175.991 176.555 -0.564 RESID 39 (S): CA 62.820 62.820 62.528 0.292 RESID 39 (S): H 7.522 7.522 7.780 -0.258 RESID 40 (T): HA 4.049 4.049 4.056 -0.007 RESID 40 (T): C 175.972 175.972 177.058 -1.086 RESID 40 (T): CA 66.101 66.101 65.156 0.945 RESID 40 (T): CB 67.976 67.976 68.501 -0.525 RESID 41 (Q): N 120.354 120.354 120.652 -0.298 RESID 41 (Q): HA 3.759 3.759 4.019 -0.260 RESID 41 (Q): C 178.483 178.483 177.879 0.604 RESID 41 (Q): CA 60.476 60.476 58.923 1.553 RESID 41 (Q): CB 28.133 28.133 28.538 -0.405 RESID 41 (Q): H 8.271 8.271 8.451 -0.180 RESID 42 (D): N 120.757 120.757 121.047 -0.290 RESID 42 (D): HA 4.359 4.359 4.413 -0.054 RESID 42 (D): C 177.480 177.480 178.096 -0.616 RESID 42 (D): CA 57.664 57.664 57.711 -0.047 RESID 42 (D): CB 42.195 42.195 41.171 1.024 RESID 42 (D): H 7.954 7.954 8.223 -0.269 RESID 43 (A): N 120.587 120.587 122.485 -1.898 RESID 43 (A): HA 3.990 3.990 4.114 -0.124 RESID 43 (A): C 179.767 179.767 179.820 -0.053 RESID 43 (A): CA 55.320 55.320 55.197 0.123 RESID 43 (A): CB 19.230 19.230 18.337 0.893 RESID 43 (A): H 7.842 7.842 8.285 -0.443 RESID 44 (C): N 115.428 115.428 118.525 -3.097 RESID 44 (C): HA 3.895 3.895 3.996 -0.101 RESID 44 (C): C 176.076 176.076 176.315 -0.239 RESID 44 (C): CA 64.695 64.695 63.730 0.965 RESID 44 (C): CB 27.664 27.664 26.786 0.878 RESID 44 (C): H 7.900 7.900 8.403 -0.503 RESID 45 (A): N 120.487 120.487 121.440 -0.953 RESID 45 (A): HA 4.000 4.000 3.934 0.066 RESID 45 (A): C 173.506 173.506 179.161 -5.655 RESID 45 (A): CA 55.320 55.320 55.327 -0.007 RESID 45 (A): CB 17.940 17.940 18.165 -0.225 RESID 45 (A): H 7.250 7.250 8.111 -0.861 RESID 46 (K): N 119.267 119.267 119.520 -0.253 RESID 46 (K): HA 3.947 3.947 3.928 0.019 RESID 46 (K): C 179.561 179.561 178.668 0.893 RESID 46 (K): H 8.102 8.102 8.095 0.007 RESID 47 (M): N 118.009 118.009 118.421 -0.412 RESID 47 (M): HA 4.214 4.214 4.068 0.146 RESID 47 (M): C 179.526 179.526 178.594 0.932 RESID 47 (M): CA 57.195 57.195 59.024 -1.829 RESID 47 (M): CB 30.945 30.945 32.732 -1.787 RESID 47 (M): H 8.585 8.585 8.006 0.579 RESID 48 (R): N 119.962 119.962 118.173 1.789 RESID 48 (R): HA 3.856 3.856 3.913 -0.057 RESID 48 (R): C 178.875 178.875 178.539 0.336 RESID 48 (R): CA 60.945 60.945 59.436 1.509 RESID 48 (R): CB 30.477 30.477 29.819 0.658 RESID 48 (R): H 8.190 8.190 8.569 -0.379 RESID 49 (A): N 120.640 120.640 122.529 -1.889 RESID 49 (A): HA 3.743 3.743 4.309 -0.566 RESID 49 (A): C 180.169 180.169 179.160 1.009 RESID 49 (A): CA 54.851 54.851 54.806 0.045 RESID 49 (A): CB 17.821 17.821 18.305 -0.484 RESID 49 (A): H 7.671 7.671 8.406 -0.735 RESID 50 (N): N 116.063 116.063 117.267 -1.204 RESID 50 (N): HA 4.474 4.474 4.434 0.040 RESID 50 (N): C 177.084 177.084 177.501 -0.417 RESID 50 (N): CA 55.789 55.789 55.983 -0.195 RESID 50 (N): CB 38.914 38.914 38.570 0.344 RESID 50 (N): H 7.893 7.893 8.100 -0.207 RESID 51 (C): N 116.884 116.884 118.184 -1.300 RESID 51 (C): HA 4.306 4.306 4.139 0.167 RESID 51 (C): C 175.002 175.002 175.441 -0.439 RESID 51 (C): CA 61.414 61.414 62.075 -0.661 RESID 51 (C): CB 27.664 27.664 28.705 -1.041 RESID 51 (C): H 7.770 7.770 8.424 -0.654 RESID 52 (Q): N 117.831 117.831 117.225 0.606 RESID 52 (Q): HA 4.228 4.228 4.087 0.141 RESID 52 (Q): CA 56.726 56.726 57.762 -1.036 RESID 52 (Q): CB 29.070 29.070 28.385 0.685 RESID 52 (Q): H 7.796 7.796 7.747 0.049 RESID 53 (K): N 118.841 118.841 119.613 -0.772 RESID 53 (K): CA 57.195 57.195 57.306 -0.111 RESID 53 (K): CB 33.289 33.289 33.180 0.109 RESID 53 (K): H 7.686 7.686 8.116 -0.430 RESID 55 (T): HA 4.304 4.304 4.010 0.294 RESID 55 (T): CA 63.757 63.757 64.832 -1.075 RESID 55 (T): CB 68.914 68.914 68.672 0.242 RESID 56 (E): N 120.861 120.861 121.004 -0.143 RESID 56 (E): HA 4.147 4.147 3.967 0.180 RESID 56 (E): C 177.656 177.656 178.186 -0.530 RESID 56 (E): CA 58.133 58.133 58.990 -0.857 RESID 56 (E): CB 30.008 30.008 29.235 0.773 RESID 56 (E): H 8.311 8.311 7.922 0.389 RESID 57 (Q): N 118.397 118.397 116.590 1.807 RESID 57 (Q): HA 4.142 4.142 4.210 -0.068 RESID 57 (Q): C 177.275 177.275 177.815 -0.540 RESID 57 (Q): CA 57.664 57.664 57.567 0.097 RESID 57 (Q): CB 29.070 29.070 29.165 -0.095 RESID 57 (Q): H 7.899 7.899 7.862 0.037 RESID 58 (M): N 118.897 118.897 118.364 0.533 RESID 58 (M): HA 4.350 4.350 4.284 0.066 RESID 58 (M): C 177.172 177.172 177.251 -0.079 RESID 58 (M): CA 56.726 56.726 56.486 0.240 RESID 58 (M): CB 32.196 32.196 32.266 -0.070 RESID 58 (M): H 8.036 8.036 7.375 0.661 RESID 59 (K): N 119.779 119.779 120.273 -0.494 RESID 59 (K): HA 4.231 4.231 4.027 0.204 RESID 59 (K): C 176.676 176.676 176.715 -0.039 RESID 59 (K): CA 57.195 57.195 58.234 -1.039 RESID 59 (K): CB 32.820 32.820 32.400 0.420 RESID 59 (K): H 7.901 7.901 7.995 -0.094 RESID 60 (K): N 119.993 119.993 118.026 1.967 RESID 60 (K): HA 4.335 4.335 4.370 -0.035 RESID 60 (K): C 176.336 176.336 174.759 1.577 RESID 60 (K): CA 56.258 56.258 55.916 0.342 RESID 60 (K): CB 32.820 32.820 33.350 -0.530 RESID 60 (K): H 7.877 7.877 7.960 -0.083 RESID 61 (V): N 122.649 122.649 121.623 1.026 RESID 61 (V): HA 4.380 4.380 4.481 -0.101 RESID 61 (V): C 174.210 174.210 174.559 -0.349 RESID 61 (V): CA 60.000 60.000 59.558 0.442 RESID 61 (V): CB 32.350 32.350 33.004 -0.654 RESID 61 (V): H 7.708 7.708 8.138 -0.430 RESID 62 (P): HA 4.663 4.663 4.632 0.031 RESID 62 (P): C 176.656 176.656 176.101 0.555 RESID 62 (P): CA 62.820 62.820 62.744 0.076 RESID 62 (P): CB 31.883 31.883 32.575 -0.693 RESID 63 (T): N 117.155 117.155 116.764 0.391 RESID 63 (T): HA 4.830 4.830 4.638 0.192 RESID 63 (T): C 174.682 174.682 173.563 1.119 RESID 63 (T): CA 62.820 62.820 62.767 0.052 RESID 63 (T): CB 69.382 69.382 70.112 -0.730 RESID 63 (T): H 8.303 8.303 8.392 -0.089 RESID 64 (I): N 121.004 121.004 125.748 -4.744 RESID 64 (I): CA 58.600 58.600 58.090 0.510 RESID 64 (I): CB 42.690 42.690 41.749 0.941 RESID 64 (I): H 9.348 9.348 9.101 0.246 RESID 65 (I): HA 4.740 4.740 4.642 0.098 RESID 65 (I): C 175.378 175.378 175.025 0.353 RESID 65 (I): CA 60.080 60.080 60.340 -0.260 RESID 65 (I): CB 38.750 38.750 38.338 0.412 RESID 66 (L): N 110.343 110.343 129.200 -18.857 RESID 66 (L): HA 4.850 4.850 4.706 0.144 RESID 66 (L): C 174.982 174.982 175.588 -0.606 RESID 66 (L): CA 53.910 53.910 54.252 -0.341 RESID 66 (L): CB 44.230 44.230 42.297 1.933 RESID 66 (L): H 9.610 9.610 9.259 0.350 RESID 67 (S): N 120.990 120.990 119.716 1.274 RESID 67 (S): HA 5.405 5.405 4.845 0.560 RESID 67 (S): C 174.405 174.405 173.082 1.323 RESID 67 (S): CA 57.195 57.195 56.726 0.469 RESID 67 (S): CB 64.695 64.695 64.135 0.560 RESID 67 (S): H 9.260 9.260 8.773 0.487 RESID 68 (V): N 128.176 128.176 126.780 1.396 RESID 68 (V): HA 4.493 4.493 4.217 0.276 RESID 68 (V): C 173.891 173.891 173.531 0.360 RESID 68 (V): CA 62.350 62.350 61.348 1.002 RESID 68 (V): CB 33.750 33.750 33.774 -0.024 RESID 68 (V): H 9.225 9.225 8.623 0.602 RESID 69 (S): N 121.697 121.697 123.874 -2.177 RESID 69 (S): HA 4.837 4.837 5.109 -0.272 RESID 69 (S): C 173.188 173.188 175.031 -1.843 RESID 69 (S): CA 57.195 57.195 55.532 1.663 RESID 69 (S): CB 67.976 67.976 65.167 2.809 RESID 69 (S): H 8.869 8.869 8.575 0.294 RESID 70 (A): N 118.689 118.689 128.322 -9.633 RESID 70 (A): HA 4.150 4.150 4.146 0.004 RESID 70 (A): C 176.714 176.714 177.338 -0.624 RESID 70 (A): CA 53.910 53.910 54.265 -0.355 RESID 70 (A): CB 18.600 18.600 19.028 -0.428 RESID 70 (A): H 8.810 8.810 8.408 0.402 RESID 71 (K): N 112.633 112.633 113.551 -0.918 RESID 71 (K): HA 4.275 4.275 4.379 -0.104 RESID 71 (K): C 177.033 177.033 176.264 0.769 RESID 71 (K): CA 57.195 57.195 55.693 1.502 RESID 71 (K): CB 33.289 33.289 33.012 0.277 RESID 71 (K): H 7.830 7.830 8.288 -0.458 RESID 72 (G): N 108.432 108.432 106.301 2.131 RESID 72 (G): CA 45.476 45.476 45.088 0.388 RESID 72 (G): H 7.685 7.685 7.748 -0.063 RESID 73 (V): N 120.414 120.414 121.305 -0.891 RESID 73 (V): HA 5.000 5.000 4.628 0.372 RESID 73 (V): CA 60.470 60.470 60.411 0.059 RESID 73 (V): CB 35.630 35.630 34.615 1.015 RESID 73 (V): H 8.620 8.620 8.101 0.519 RESID 74 (K): N 125.257 125.257 125.876 -0.619 RESID 74 (K): HA 5.016 5.016 4.522 0.494 RESID 74 (K): CA 54.383 54.383 54.103 0.280 RESID 74 (K): CB 36.570 36.570 36.099 0.471 RESID 74 (K): H 8.783 8.783 8.480 0.303 RESID 75 (F): N 119.414 119.414 119.085 0.329 RESID 75 (F): HA 5.700 5.700 5.264 0.436 RESID 75 (F): CA 53.920 53.920 56.369 -2.449 RESID 75 (F): CB 40.610 40.610 40.821 -0.211 RESID 75 (F): H 8.432 8.432 8.838 -0.406 RESID 76 (I): N 121.430 121.430 121.607 -0.177 RESID 76 (I): HA 4.840 4.840 4.570 0.270 RESID 76 (I): C 175.249 175.249 174.486 0.763 RESID 76 (I): CA 59.070 59.070 59.731 -0.661 RESID 76 (I): CB 41.220 41.220 41.128 0.092 RESID 76 (I): H 8.960 8.960 8.281 0.679 RESID 77 (D): N 125.744 125.744 123.179 2.565 RESID 77 (D): HA 4.563 4.563 5.040 -0.477 RESID 77 (D): C 177.569 177.569 175.990 1.579 RESID 77 (D): CA 55.789 55.789 52.427 3.362 RESID 77 (D): CB 43.601 43.601 43.721 -0.120 RESID 77 (D): H 8.750 8.750 8.192 0.558 RESID 78 (A): N 128.632 128.632 128.563 0.069 RESID 78 (A): HA 3.970 3.970 4.280 -0.310 RESID 78 (A): C 178.052 178.052 178.094 -0.042 RESID 78 (A): CA 54.830 54.830 54.090 0.740 RESID 78 (A): CB 18.793 18.793 18.411 0.382 RESID 78 (A): H 8.700 8.700 8.764 -0.064 RESID 79 (T): N 113.087 113.087 113.331 -0.244 RESID 79 (T): HA 4.194 4.194 4.185 0.009 RESID 79 (T): C 175.587 175.587 175.733 -0.146 RESID 79 (T): CA 64.695 64.695 64.568 0.127 RESID 79 (T): CB 69.382 69.382 69.006 0.376 RESID 79 (T): H 8.779 8.779 8.004 0.775 RESID 80 (N): N 118.434 118.434 117.027 1.407 RESID 80 (N): HA 4.737 4.737 4.856 -0.119 RESID 80 (N): CA 53.445 53.445 52.942 0.503 RESID 80 (N): CB 39.383 39.383 39.299 0.084 RESID 80 (N): H 8.584 8.584 8.010 0.574 RESID 81 (K): N 112.429 112.429 115.164 -2.735 RESID 81 (K): C 174.909 174.909 175.476 -0.567 RESID 81 (K): CA 57.664 57.664 57.476 0.188 RESID 81 (K): CB 28.602 28.602 29.994 -1.392 RESID 81 (K): H 7.966 7.966 8.293 -0.327 RESID 82 (N): N 116.806 116.806 116.626 0.180 RESID 82 (N): HA 4.590 4.590 4.705 -0.115 RESID 82 (N): C 174.999 174.999 174.032 0.967 RESID 82 (N): CA 52.976 52.976 53.330 -0.354 RESID 82 (N): CB 38.445 38.445 40.056 -1.611 RESID 82 (N): H 8.455 8.455 8.184 0.271 RESID 83 (I): N 122.447 122.447 117.960 4.487 RESID 83 (I): HA 4.030 4.030 4.421 -0.391 RESID 83 (I): C 176.572 176.572 175.196 1.376 RESID 83 (I): CA 62.350 62.350 60.338 2.012 RESID 83 (I): CB 37.970 37.970 37.768 0.202 RESID 83 (I): H 8.650 8.650 8.394 0.256 RESID 84 (I): N 129.339 129.339 123.366 5.973 RESID 84 (I): HA 3.920 3.920 4.365 -0.445 RESID 84 (I): C 175.873 175.873 176.230 -0.357 RESID 84 (I): CA 62.810 62.810 60.946 1.864 RESID 84 (I): CB 38.840 38.840 38.342 0.498 RESID 84 (I): H 8.930 8.930 8.377 0.553 RESID 85 (A): N 118.867 118.867 120.064 -1.197 RESID 85 (A): C 174.100 174.100 175.031 -0.931 RESID 85 (A): CA 51.570 51.570 51.457 0.113 RESID 85 (A): H 7.048 7.048 8.061 -1.013 RESID 87 (H): HA 5.154 5.154 4.926 0.228 RESID 87 (H): C 174.986 174.986 174.489 0.497 RESID 87 (H): CB 34.350 34.350 31.537 2.813 RESID 88 (E): N 125.372 125.372 121.498 3.874 RESID 88 (E): HA 4.521 4.521 4.282 0.239 RESID 88 (E): C 179.047 179.047 178.059 0.988 RESID 88 (E): CA 56.726 56.726 56.780 -0.054 RESID 88 (E): CB 30.477 30.477 29.903 0.574 RESID 88 (E): H 9.106 9.106 8.945 0.161 RESID 89 (I): N 124.132 124.132 124.756 -0.624 RESID 89 (I): HA 4.019 4.019 3.816 0.203 RESID 89 (I): C 176.095 176.095 177.272 -1.177 RESID 89 (I): CA 62.351 62.351 65.668 -3.317 RESID 89 (I): CB 38.914 38.914 38.285 0.629 RESID 89 (I): H 8.055 8.055 8.865 -0.810 RESID 90 (R): N 116.949 116.949 115.822 1.127 RESID 90 (R): HA 4.338 4.338 4.235 0.103 RESID 90 (R): C 176.578 176.578 176.588 -0.010 RESID 90 (R): CA 57.664 57.664 57.468 0.196 RESID 90 (R): CB 29.070 29.070 28.811 0.259 RESID 90 (R): H 8.045 8.045 8.612 -0.567 RESID 91 (N): N 116.320 116.320 117.024 -0.704 RESID 91 (N): HA 5.153 5.153 4.561 0.592 RESID 91 (N): C 174.595 174.595 175.788 -1.193 RESID 91 (N): CA 52.508 52.508 54.222 -1.714 RESID 91 (N): CB 39.852 39.852 39.770 0.082 RESID 91 (N): H 8.067 8.067 8.013 0.054 RESID 92 (I): N 122.441 122.441 121.756 0.685 RESID 92 (I): HA 5.073 5.073 3.600 1.473 RESID 92 (I): C 175.229 175.229 175.722 -0.493 RESID 92 (I): CA 61.880 61.880 62.685 -0.805 RESID 92 (I): CB 39.850 39.850 37.217 2.633 RESID 92 (I): H 7.483 7.483 7.701 -0.218 RESID 93 (S): N 120.329 120.329 122.903 -2.574 RESID 93 (S): HA 4.684 4.684 4.161 0.523 RESID 93 (S): C 180.744 180.744 174.223 6.521 RESID 93 (S): CA 57.664 57.664 61.438 -3.774 RESID 93 (S): CB 66.570 66.570 63.900 2.670 RESID 93 (S): H 9.545 9.545 8.303 1.242 RESID 94 (C): N 110.900 110.900 115.256 -4.356 RESID 94 (C): HA 3.812 3.812 4.543 -0.731 RESID 94 (C): C 173.973 173.973 172.809 1.164 RESID 94 (C): CA 59.539 59.539 57.268 2.271 RESID 94 (C): CB 26.258 26.258 30.647 -4.389 RESID 94 (C): H 8.858 8.858 7.889 0.969 RESID 95 (A): N 121.379 121.379 123.186 -1.807 RESID 95 (A): HA 4.430 4.430 4.671 -0.241 RESID 95 (A): C 178.098 178.098 175.147 2.951 RESID 95 (A): CA 52.650 52.650 51.955 0.695 RESID 95 (A): CB 19.300 19.300 21.622 -2.322 RESID 95 (A): H 8.360 8.360 8.466 -0.106 RESID 96 (A): N 122.576 122.576 124.907 -2.331 RESID 96 (A): HA 4.680 4.680 4.757 -0.077 RESID 96 (A): C 175.716 175.716 175.078 0.638 RESID 96 (A): CA 52.440 52.440 51.420 1.020 RESID 96 (A): CB 22.700 22.700 22.426 0.274 RESID 96 (A): H 9.080 9.080 8.608 0.472 RESID 97 (Q): N 116.903 116.903 119.338 -2.435 RESID 97 (Q): HA 4.930 4.930 4.659 0.271 RESID 97 (Q): C 175.270 175.270 173.619 1.651 RESID 97 (Q): CA 54.851 54.851 54.422 0.429 RESID 97 (Q): CB 33.758 33.758 31.910 1.848 RESID 97 (Q): H 8.369 8.369 8.271 0.098 RESID 98 (D): N 124.971 124.971 121.931 3.040 RESID 98 (D): C 175.217 175.217 176.195 -0.978 RESID 98 (D): CA 52.039 52.039 52.483 -0.444 RESID 98 (D): CB 42.195 42.195 42.393 -0.198 RESID 98 (D): H 8.395 8.395 8.268 0.127 RESID 99 (P): HA 4.234 4.234 4.340 -0.106 RESID 99 (P): C 178.433 178.433 177.345 1.088 RESID 99 (P): CA 64.695 64.695 64.881 -0.186 RESID 99 (P): CB 32.352 32.352 32.040 0.312 RESID 100 (E): N 116.223 116.223 118.597 -2.374 RESID 100 (E): HA 4.220 4.220 4.138 0.082 RESID 100 (E): C 176.678 176.678 175.899 0.779 RESID 100 (E): CA 56.726 56.726 57.953 -1.227 RESID 100 (E): CB 30.945 30.945 28.219 2.726 RESID 100 (E): H 8.643 8.643 8.885 -0.242 RESID 101 (D): N 119.053 119.053 119.810 -0.757 RESID 101 (D): HA 4.543 4.543 4.850 -0.307 RESID 101 (D): C 174.771 174.771 176.431 -1.660 RESID 101 (D): CA 53.914 53.914 53.449 0.465 RESID 101 (D): CB 40.789 40.789 41.247 -0.458 RESID 101 (D): H 7.597 7.597 8.169 -0.572 RESID 102 (L): N 123.986 123.986 122.691 1.295 RESID 102 (L): HA 4.390 4.390 4.354 0.036 RESID 102 (L): C 177.141 177.141 177.556 -0.415 RESID 102 (L): CA 57.660 57.660 57.040 0.620 RESID 102 (L): CB 42.660 42.660 42.011 0.649 RESID 102 (L): H 8.534 8.534 7.751 0.783 RESID 103 (S): N 112.339 112.339 112.214 0.125 RESID 103 (S): HA 4.290 4.290 4.397 -0.107 RESID 103 (S): C 174.106 174.106 174.503 -0.397 RESID 103 (S): CA 60.945 60.945 60.536 0.409 RESID 103 (S): CB 63.757 63.757 63.314 0.443 RESID 103 (S): H 7.867 7.867 8.411 -0.544 RESID 104 (T): N 123.070 123.070 118.361 4.709 RESID 104 (T): HA 5.373 5.373 4.467 0.906 RESID 104 (T): C 180.693 180.693 172.953 7.740 RESID 104 (T): CA 63.289 63.289 62.722 0.567 RESID 104 (T): CB 69.382 69.382 70.024 -0.642 RESID 104 (T): H 8.830 8.830 7.855 0.975 RESID 105 (F): N 122.582 122.582 123.261 -0.679 RESID 105 (F): HA 5.470 5.470 5.000 0.470 RESID 105 (F): C 179.211 179.211 172.555 6.656 RESID 105 (F): CA 55.320 55.320 55.306 0.014 RESID 105 (F): CB 41.790 41.790 41.491 0.299 RESID 105 (F): H 9.170 9.170 8.418 0.752 RESID 106 (A): N 119.567 119.567 123.870 -4.303 RESID 106 (A): C 175.603 175.603 175.496 0.107 RESID 106 (A): H 8.770 8.770 8.824 -0.054 RESID 107 (Y): N 109.933 109.933 119.688 -9.755 RESID 107 (Y): HA 4.920 4.920 5.390 -0.470 RESID 107 (Y): C 180.426 180.426 173.306 7.120 RESID 107 (Y): CA 57.080 57.080 54.530 2.550 RESID 107 (Y): CB 40.789 40.789 41.376 -0.586 RESID 107 (Y): H 7.950 7.950 8.718 -0.768 RESID 108 (I): N 120.613 120.613 122.624 -2.011 RESID 108 (I): HA 5.370 5.370 4.666 0.704 RESID 108 (I): C 176.212 176.212 175.793 0.419 RESID 108 (I): CA 59.540 59.540 61.254 -1.714 RESID 108 (I): CB 39.380 39.380 39.430 -0.050 RESID 108 (I): H 8.869 8.869 8.273 0.596 RESID 109 (T): N 116.505 116.505 119.745 -3.240 RESID 109 (T): HA 5.669 5.669 4.560 1.109 RESID 109 (T): C 173.505 173.505 172.650 0.855 RESID 109 (T): CA 59.070 59.070 60.314 -1.244 RESID 109 (T): H 9.489 9.489 8.720 0.769 RESID 110 (K): N 122.960 122.960 121.957 1.003 RESID 110 (K): HA 4.460 4.460 4.882 -0.422 RESID 110 (K): C 175.937 175.937 176.121 -0.184 RESID 110 (K): CA 55.789 55.789 54.864 0.925 RESID 110 (K): CB 34.227 34.227 33.557 0.670 RESID 110 (K): H 7.831 7.831 8.320 -0.490 RESID 111 (D): N 127.409 127.409 122.162 5.247 RESID 111 (D): HA 4.781 4.781 4.782 -0.001 RESID 111 (D): C 176.396 176.396 177.414 -1.018 RESID 111 (D): CA 53.914 53.914 51.953 1.961 RESID 111 (D): CB 43.133 43.133 42.898 0.235 RESID 111 (D): H 8.769 8.769 8.177 0.592 RESID 112 (L): N 125.913 125.913 116.522 9.391 RESID 112 (L): HA 4.150 4.150 4.238 -0.088 RESID 112 (L): C 178.553 178.553 177.202 1.351 RESID 112 (L): CA 57.190 57.190 56.995 0.195 RESID 112 (L): CB 41.790 41.790 41.848 -0.058 RESID 112 (L): H 8.593 8.593 8.448 0.145 RESID 113 (K): N 117.189 117.189 112.991 4.198 RESID 113 (K): HA 4.262 4.262 4.305 -0.043 RESID 113 (K): C 177.180 177.180 176.015 1.165 RESID 113 (K): CA 58.133 58.133 56.117 2.016 RESID 113 (K): CB 32.820 32.820 32.609 0.211 RESID 113 (K): H 8.207 8.207 7.986 0.221 RESID 114 (S): N 112.492 112.492 114.392 -1.900 RESID 114 (S): CA 58.601 58.601 58.161 0.440 RESID 114 (S): CB 65.164 65.164 66.152 -0.988 RESID 114 (S): H 7.755 7.755 7.511 0.244 RESID 115 (N): HA 4.389 4.389 4.509 -0.120 RESID 115 (N): C 174.203 174.203 175.025 -0.822 RESID 115 (N): CA 54.383 54.383 53.949 0.434 RESID 115 (N): CB 37.977 37.977 38.482 -0.505 RESID 116 (H): N 116.822 116.822 117.619 -0.797 RESID 116 (H): HA 4.930 4.930 4.530 0.400 RESID 116 (H): C 173.898 173.898 174.793 -0.895 RESID 116 (H): CA 54.910 54.910 55.745 -0.834 RESID 116 (H): CB 32.650 32.650 31.057 1.593 RESID 116 (H): H 7.690 7.690 7.879 -0.189 RESID 117 (H): N 118.253 118.253 118.107 0.146 RESID 117 (H): HA 5.320 5.320 4.583 0.737 RESID 117 (H): C 173.695 173.695 174.381 -0.686 RESID 117 (H): CA 56.350 56.350 56.984 -0.634 RESID 117 (H): CB 32.350 32.350 29.234 3.116 RESID 117 (H): H 8.340 8.340 8.489 -0.149 RESID 118 (Y): N 118.301 118.301 124.532 -6.231 RESID 118 (Y): HA 5.010 5.010 4.938 0.072 RESID 118 (Y): C 173.530 173.530 174.404 -0.874 RESID 118 (Y): CA 56.730 56.730 57.075 -0.345 RESID 118 (Y): CB 43.240 43.240 41.823 1.417 RESID 118 (Y): H 9.080 9.080 8.855 0.225 RESID 119 (C): N 121.015 121.015 124.047 -3.032 RESID 119 (C): HA 5.063 5.063 4.594 0.469 RESID 119 (C): C 180.664 180.664 173.826 6.838 RESID 119 (C): CA 56.726 56.726 57.396 -0.670 RESID 119 (C): CB 29.539 29.539 28.115 1.424 RESID 119 (C): H 9.120 9.120 9.095 0.025 RESID 120 (H): N 110.134 110.134 129.554 -19.420 RESID 120 (H): HA 4.699 4.699 4.863 -0.164 RESID 120 (H): C 180.776 180.776 173.549 7.227 RESID 120 (H): CA 55.320 55.320 55.455 -0.135 RESID 120 (H): CB 32.352 32.352 31.612 0.740 RESID 120 (H): H 8.482 8.482 8.914 -0.432 RESID 121 (V): N 120.855 120.855 124.584 -3.729 RESID 121 (V): HA 4.350 4.350 4.490 -0.140 RESID 121 (V): C 173.419 173.419 173.041 0.378 RESID 121 (V): CA 61.410 61.410 60.469 0.941 RESID 121 (V): CB 33.280 33.280 33.315 -0.035 RESID 121 (V): H 7.929 7.929 8.671 -0.742 RESID 122 (F): N 124.384 124.384 128.392 -4.008 RESID 122 (F): HA 5.420 5.420 5.171 0.249 RESID 122 (F): C 174.876 174.876 174.269 0.607 RESID 122 (F): CA 55.320 55.320 56.099 -0.779 RESID 122 (F): CB 44.540 44.540 43.538 1.002 RESID 122 (F): H 8.910 8.910 9.406 -0.496 RESID 123 (T): N 112.451 112.451 114.008 -1.557 RESID 123 (T): HA 5.147 5.147 4.366 0.781 RESID 123 (T): C 174.096 174.096 173.182 0.914 RESID 123 (T): CA 61.843 61.843 59.828 2.015 RESID 123 (T): CB 71.218 71.218 69.991 1.227 RESID 123 (T): H 8.668 8.668 8.742 -0.074 RESID 124 (A): N 128.922 128.922 124.928 3.994 RESID 124 (A): HA 4.720 4.720 4.683 0.037 RESID 124 (A): C 177.168 177.168 176.919 0.249 RESID 124 (A): CA 50.890 50.890 49.985 0.905 RESID 124 (A): CB 21.100 21.100 21.164 -0.064 RESID 124 (A): H 9.180 9.180 8.672 0.508 RESID 125 (F): N 115.427 115.427 117.296 -1.869 RESID 125 (F): HA 4.290 4.290 4.523 -0.233 RESID 125 (F): C 174.703 174.703 175.491 -0.788 RESID 125 (F): CA 60.470 60.470 58.212 2.258 RESID 125 (F): CB 38.060 38.060 39.564 -1.504 RESID 125 (F): H 8.560 8.560 9.411 -0.851 RESID 126 (D): N 115.745 115.745 118.327 -2.582 RESID 126 (D): HA 4.843 4.843 4.924 -0.081 RESID 126 (D): C 176.532 176.532 176.094 0.438 RESID 126 (D): CA 53.445 53.445 53.419 0.026 RESID 126 (D): CB 44.070 44.070 44.961 -0.891 RESID 126 (D): H 7.417 7.417 7.633 -0.216 RESID 127 (V): N 121.923 121.923 122.400 -0.477 RESID 127 (V): HA 3.590 3.590 3.844 -0.254 RESID 127 (V): C 176.863 176.863 177.424 -0.561 RESID 127 (V): CA 65.630 65.630 66.633 -1.003 RESID 127 (V): CB 31.830 31.830 31.938 -0.108 RESID 127 (V): H 8.508 8.508 8.623 -0.115 RESID 128 (N): N 118.851 118.851 118.389 0.462 RESID 128 (N): HA 4.476 4.476 4.519 -0.043 RESID 128 (N): C 178.251 178.251 177.457 0.794 RESID 128 (N): CA 56.258 56.258 56.239 0.019 RESID 128 (N): CB 37.977 37.977 38.450 -0.473 RESID 128 (N): H 8.207 8.207 8.416 -0.209 RESID 129 (L): N 122.549 122.549 121.024 1.525 RESID 129 (L): HA 4.210 4.210 3.863 0.347 RESID 129 (L): C 178.003 178.003 178.019 -0.016 RESID 129 (L): CA 57.190 57.190 57.324 -0.134 RESID 129 (L): CB 41.790 41.790 40.786 1.004 RESID 129 (L): H 8.223 8.223 7.878 0.345 RESID 130 (A): N 120.036 120.036 122.507 -2.471 RESID 130 (A): HA 3.310 3.310 4.088 -0.778 RESID 130 (A): C 178.172 178.172 179.146 -0.974 RESID 130 (A): CA 55.780 55.780 55.484 0.296 RESID 130 (A): CB 19.070 19.070 18.391 0.679 RESID 130 (A): H 7.360 7.360 8.311 -0.951 RESID 131 (A): N 116.989 116.989 120.116 -3.127 RESID 131 (A): HA 3.710 3.710 4.072 -0.362 RESID 131 (A): C 180.163 180.163 179.979 0.184 RESID 131 (A): CA 55.780 55.780 54.545 1.234 RESID 131 (A): CB 17.830 17.830 18.179 -0.349 RESID 131 (A): H 7.360 7.360 8.214 -0.854 RESID 132 (E): N 119.462 119.462 119.409 0.053 RESID 132 (E): HA 3.888 3.888 3.996 -0.108 RESID 132 (E): C 179.243 179.243 178.770 0.473 RESID 132 (E): CA 59.539 59.539 59.426 0.113 RESID 132 (E): CB 29.539 29.539 29.508 0.031 RESID 132 (E): H 7.673 7.673 8.138 -0.465 RESID 133 (I): N 123.218 123.218 121.028 2.190 RESID 133 (I): HA 2.780 2.780 3.518 -0.738 RESID 133 (I): C 177.421 177.421 178.294 -0.873 RESID 133 (I): CA 66.490 66.490 65.211 1.279 RESID 133 (I): CB 36.650 36.650 37.413 -0.763 RESID 133 (I): H 8.154 8.154 7.994 0.160 RESID 134 (I): N 118.244 118.244 119.048 -0.804 RESID 134 (I): HA 3.540 3.540 3.586 -0.046 RESID 134 (I): C 179.385 179.385 177.596 1.789 RESID 134 (I): CA 63.280 63.280 64.354 -1.074 RESID 134 (I): CB 36.100 36.100 36.993 -0.893 RESID 134 (I): H 7.376 7.376 8.268 -0.892 RESID 135 (L): N 123.061 123.061 120.296 2.765 RESID 135 (L): HA 4.190 4.190 3.942 0.248 RESID 135 (L): C 179.858 179.858 178.976 0.882 RESID 135 (L): CA 58.190 58.190 58.571 -0.381 RESID 135 (L): CB 41.860 41.860 41.849 0.011 RESID 135 (L): H 8.036 8.036 7.837 0.199 RESID 136 (T): N 119.647 119.647 114.716 4.931 RESID 136 (T): HA 3.725 3.725 3.959 -0.234 RESID 136 (T): C 176.088 176.088 176.509 -0.421 RESID 136 (T): CA 58.601 58.601 67.132 -8.531 RESID 136 (T): CB 67.976 67.976 68.820 -0.844 RESID 136 (T): H 8.508 8.508 8.419 0.089 RESID 137 (L): N 123.182 123.182 121.301 1.881 RESID 137 (L): HA 3.740 3.740 3.967 -0.227 RESID 137 (L): C 178.341 178.341 178.624 -0.283 RESID 137 (L): CA 58.260 58.260 58.626 -0.366 RESID 137 (L): CB 41.550 41.550 41.162 0.388 RESID 137 (L): H 8.520 8.520 8.636 -0.116 RESID 138 (G): N 105.266 105.266 105.395 -0.129 RESID 138 (G): C 176.973 176.973 175.344 1.629 RESID 138 (G): CA 47.351 47.351 46.664 0.687 RESID 138 (G): H 7.858 7.858 7.860 -0.002 RESID 139 (Q): N 123.485 123.485 122.678 0.807 RESID 139 (Q): C 177.891 177.891 178.204 -0.313 RESID 139 (Q): CA 58.601 58.601 58.194 0.408 RESID 139 (Q): CB 28.133 28.133 28.572 -0.439 RESID 139 (Q): H 8.195 8.195 8.399 -0.204 RESID 140 (A): N 122.754 122.754 122.810 -0.056 RESID 140 (A): HA 3.709 3.709 4.070 -0.361 RESID 140 (A): C 178.987 178.987 179.280 -0.293 RESID 140 (A): CA 55.780 55.780 54.886 0.894 RESID 140 (A): CB 17.410 17.410 18.180 -0.770 RESID 140 (A): H 8.530 8.530 8.166 0.364 RESID 141 (F): N 116.275 116.275 116.752 -0.477 RESID 141 (F): HA 4.090 4.090 4.267 -0.177 RESID 141 (F): C 178.129 178.129 177.015 1.114 RESID 141 (F): CA 61.240 61.240 59.319 1.921 RESID 141 (F): CB 39.383 39.383 38.308 1.075 RESID 141 (F): H 7.920 7.920 8.005 -0.085 RESID 142 (E): N 119.967 119.967 118.395 1.572 RESID 142 (E): HA 4.227 4.227 3.873 0.354 RESID 142 (E): C 179.250 179.250 177.797 1.453 RESID 142 (E): CA 59.539 59.539 57.630 1.909 RESID 142 (E): CB 29.539 29.539 29.252 0.287 RESID 142 (E): H 7.713 7.713 7.813 -0.100 RESID 143 (V): N 120.189 120.189 118.705 1.484 RESID 143 (V): HA 3.683 3.683 3.788 -0.105 RESID 143 (V): C 178.066 178.066 176.004 2.062 RESID 143 (V): CA 66.570 66.570 64.229 2.341 RESID 143 (V): CB 31.883 31.883 32.050 -0.167 RESID 143 (V): H 8.608 8.608 7.498 1.110 RESID 144 (A): N 121.753 121.753 119.065 2.688 RESID 144 (A): HA 4.000 4.000 3.889 0.111 RESID 144 (A): C 180.776 180.776 175.904 4.872 RESID 144 (A): CA 55.780 55.780 53.210 2.570 RESID 144 (A): CB 18.770 18.770 17.206 1.564 RESID 144 (A): H 8.399 8.399 7.762 0.637 RESID 145 (Y): N 119.962 119.962 115.947 4.015 RESID 145 (Y): HA 4.190 4.190 4.521 -0.331 RESID 145 (Y): C 177.645 177.645 174.050 3.595 RESID 145 (Y): CA 60.880 60.880 57.372 3.508 RESID 145 (Y): CB 37.980 37.980 40.746 -2.766 RESID 145 (Y): H 8.190 8.190 8.162 0.028 N HA C CA CB H RESID 15 (I): ----- -0.268 0.368 1.894 1.632 ----- RESID 16 (A): 0.647 -0.096 -0.254 0.365 0.724 0.353 RESID 17 (Q): 2.267 0.132 -0.669 -0.291 -0.273 -0.623 RESID 18 (S): -2.404 -0.783 1.242 -0.070 -0.025 -0.232 RESID 19 (C): -3.560 -0.069 6.622 -0.405 1.179 0.199 RESID 20 (D): -0.915 ----- ----- 0.215 -0.639 -0.560 RESID 21 (Y): -3.098 -0.020 1.111 1.063 -0.115 0.509 RESID 22 (K): 2.186 -0.089 1.143 1.093 -0.082 0.130 RESID 23 (A): -3.243 0.053 -0.698 1.078 -1.516 -0.183 RESID 24 (A): -4.299 0.460 0.485 -0.205 0.171 -0.084 RESID 25 (Y): -2.769 0.695 ----- -1.716 2.140 -0.147 RESID 26 (L): -1.069 -0.093 -0.501 0.661 -1.761 0.920 RESID 27 (G): 0.583 ----- 5.039 -1.230 ----- -1.845 RESID 28 (S): -1.972 0.322 ----- -0.582 -0.498 -0.239 RESID 29 (M): -1.636 0.000 0.061 -0.123 1.071 -0.183 RESID 30 (L): 5.118 0.120 0.736 2.408 1.026 0.333 RESID 31 (I): -1.599 0.038 -0.169 -2.237 -1.091 0.032 RESID 32 (K): ----- 0.118 -0.662 -0.081 -0.155 ----- RESID 33 (E): -1.529 0.223 -1.251 -0.851 1.977 -0.463 RESID 34 (L): 1.784 -0.225 -0.415 -0.080 -0.027 0.383 RESID 35 (R): 4.451 0.074 0.046 0.085 -0.780 0.180 RESID 36 (G): -5.466 ----- ----- 0.090 ----- -1.181 RESID 37 (T): ----- -0.096 0.356 1.562 -0.549 ----- RESID 38 (E): -0.007 0.179 1.359 0.496 0.689 0.019 RESID 39 (S): 1.663 ----- -0.564 0.292 ----- -0.258 RESID 40 (T): ----- -0.007 -1.086 0.945 -0.525 ----- RESID 41 (Q): -0.298 -0.260 0.604 1.553 -0.405 -0.180 RESID 42 (D): -0.290 -0.054 -0.616 -0.047 1.024 -0.269 RESID 43 (A): -1.898 -0.124 -0.053 0.123 0.893 -0.443 RESID 44 (C): -3.097 -0.101 -0.239 0.965 0.878 -0.503 RESID 45 (A): -0.953 0.066 -5.655 -0.007 -0.225 -0.861 RESID 46 (K): -0.253 0.019 0.893 ----- ----- 0.007 RESID 47 (M): -0.412 0.146 0.932 -1.829 -1.787 0.579 RESID 48 (R): 1.789 -0.057 0.336 1.509 0.658 -0.379 RESID 49 (A): -1.889 -0.566 1.009 0.045 -0.484 -0.735 RESID 50 (N): -1.204 0.040 -0.417 -0.195 0.344 -0.207 RESID 51 (C): -1.300 0.167 -0.439 -0.661 -1.041 -0.654 RESID 52 (Q): 0.606 0.141 ----- -1.036 0.685 0.049 RESID 53 (K): -0.772 ----- ----- -0.111 0.109 -0.430 RESID 55 (T): ----- 0.294 ----- -1.075 0.242 ----- RESID 56 (E): -0.143 0.180 -0.530 -0.857 0.773 0.389 RESID 57 (Q): 1.807 -0.068 -0.540 0.097 -0.095 0.037 RESID 58 (M): 0.533 0.066 -0.079 0.240 -0.070 0.661 RESID 59 (K): -0.494 0.204 -0.039 -1.039 0.420 -0.094 RESID 60 (K): 1.967 -0.035 1.577 0.342 -0.530 -0.083 RESID 61 (V): 1.026 -0.101 -0.349 0.442 -0.654 -0.430 RESID 62 (P): ----- 0.031 0.555 0.076 -0.693 ----- RESID 63 (T): 0.391 0.192 1.119 0.052 -0.730 -0.089 RESID 64 (I): -4.744 ----- ----- 0.510 0.941 0.246 RESID 65 (I): ----- 0.098 0.353 -0.260 0.412 ----- RESID 66 (L): -18.857 0.144 -0.606 -0.341 1.933 0.350 RESID 67 (S): 1.274 0.560 1.323 0.469 0.560 0.487 RESID 68 (V): 1.396 0.276 0.360 1.002 -0.024 0.602 RESID 69 (S): -2.177 -0.272 -1.843 1.663 2.809 0.294 RESID 70 (A): -9.633 0.004 -0.624 -0.355 -0.428 0.402 RESID 71 (K): -0.918 -0.104 0.769 1.502 0.277 -0.458 RESID 72 (G): 2.131 ----- ----- 0.388 ----- -0.063 RESID 73 (V): -0.891 0.372 ----- 0.059 1.015 0.519 RESID 74 (K): -0.619 0.494 ----- 0.280 0.471 0.303 RESID 75 (F): 0.329 0.436 ----- -2.449 -0.211 -0.406 RESID 76 (I): -0.177 0.270 0.763 -0.661 0.092 0.679 RESID 77 (D): 2.565 -0.477 1.579 3.362 -0.120 0.558 RESID 78 (A): 0.069 -0.310 -0.042 0.740 0.382 -0.064 RESID 79 (T): -0.244 0.009 -0.146 0.127 0.376 0.775 RESID 80 (N): 1.407 -0.119 ----- 0.503 0.084 0.574 RESID 81 (K): -2.735 ----- -0.567 0.188 -1.392 -0.327 RESID 82 (N): 0.180 -0.115 0.967 -0.354 -1.611 0.271 RESID 83 (I): 4.487 -0.391 1.376 2.012 0.202 0.256 RESID 84 (I): 5.973 -0.445 -0.357 1.864 0.498 0.553 RESID 85 (A): -1.197 ----- -0.931 0.113 ----- -1.013 RESID 87 (H): ----- 0.228 0.497 ----- 2.813 ----- RESID 88 (E): 3.874 0.239 0.988 -0.054 0.574 0.161 RESID 89 (I): -0.624 0.203 -1.177 -3.317 0.629 -0.810 RESID 90 (R): 1.127 0.103 -0.010 0.196 0.259 -0.567 RESID 91 (N): -0.704 0.592 -1.193 -1.714 0.082 0.054 RESID 92 (I): 0.685 1.473 -0.493 -0.805 2.633 -0.218 RESID 93 (S): -2.574 0.523 6.521 -3.774 2.670 1.242 RESID 94 (C): -4.356 -0.731 1.164 2.271 -4.389 0.969 RESID 95 (A): -1.807 -0.241 2.951 0.695 -2.322 -0.106 RESID 96 (A): -2.331 -0.077 0.638 1.020 0.274 0.472 RESID 97 (Q): -2.435 0.271 1.651 0.429 1.848 0.098 RESID 98 (D): 3.040 ----- -0.978 -0.444 -0.198 0.127 RESID 99 (P): ----- -0.106 1.088 -0.186 0.312 ----- RESID 100 (E): -2.374 0.082 0.779 -1.227 2.726 -0.242 RESID 101 (D): -0.757 -0.307 -1.660 0.465 -0.458 -0.572 RESID 102 (L): 1.295 0.036 -0.415 0.620 0.649 0.783 RESID 103 (S): 0.125 -0.107 -0.397 0.409 0.443 -0.544 RESID 104 (T): 4.709 0.906 7.740 0.567 -0.642 0.975 RESID 105 (F): -0.679 0.470 6.656 0.014 0.299 0.752 RESID 106 (A): -4.303 ----- 0.107 ----- ----- -0.054 RESID 107 (Y): -9.755 -0.470 7.120 2.550 -0.586 -0.768 RESID 108 (I): -2.011 0.704 0.419 -1.714 -0.050 0.596 RESID 109 (T): -3.240 1.109 0.855 -1.244 ----- 0.769 RESID 110 (K): 1.003 -0.422 -0.184 0.925 0.670 -0.490 RESID 111 (D): 5.247 -0.001 -1.018 1.961 0.235 0.592 RESID 112 (L): 9.391 -0.088 1.351 0.195 -0.058 0.145 RESID 113 (K): 4.198 -0.043 1.165 2.016 0.211 0.221 RESID 114 (S): -1.900 ----- ----- 0.440 -0.988 0.244 RESID 115 (N): ----- -0.120 -0.822 0.434 -0.505 ----- RESID 116 (H): -0.797 0.400 -0.895 -0.834 1.593 -0.189 RESID 117 (H): 0.146 0.737 -0.686 -0.634 3.116 -0.149 RESID 118 (Y): -6.231 0.072 -0.874 -0.345 1.417 0.225 RESID 119 (C): -3.032 0.469 6.838 -0.670 1.424 0.025 RESID 120 (H): -19.420 -0.164 7.227 -0.135 0.740 -0.432 RESID 121 (V): -3.729 -0.140 0.378 0.941 -0.035 -0.742 RESID 122 (F): -4.008 0.249 0.607 -0.779 1.002 -0.496 RESID 123 (T): -1.557 0.781 0.914 2.015 1.227 -0.074 RESID 124 (A): 3.994 0.037 0.249 0.905 -0.064 0.508 RESID 125 (F): -1.869 -0.233 -0.788 2.258 -1.504 -0.851 RESID 126 (D): -2.582 -0.081 0.438 0.026 -0.891 -0.216 RESID 127 (V): -0.477 -0.254 -0.561 -1.003 -0.108 -0.115 RESID 128 (N): 0.462 -0.043 0.794 0.019 -0.473 -0.209 RESID 129 (L): 1.525 0.347 -0.016 -0.134 1.004 0.345 RESID 130 (A): -2.471 -0.778 -0.974 0.296 0.679 -0.951 RESID 131 (A): -3.127 -0.362 0.184 1.234 -0.349 -0.854 RESID 132 (E): 0.053 -0.108 0.473 0.113 0.031 -0.465 RESID 133 (I): 2.190 -0.738 -0.873 1.279 -0.763 0.160 RESID 134 (I): -0.804 -0.046 1.789 -1.074 -0.893 -0.892 RESID 135 (L): 2.765 0.248 0.882 -0.381 0.011 0.199 RESID 136 (T): 4.931 -0.234 -0.421 -8.531 -0.844 0.089 RESID 137 (L): 1.881 -0.227 -0.283 -0.366 0.388 -0.116 RESID 138 (G): -0.129 ----- 1.629 0.687 ----- -0.002 RESID 139 (Q): 0.807 ----- -0.313 0.408 -0.439 -0.204 RESID 140 (A): -0.056 -0.361 -0.293 0.894 -0.770 0.364 RESID 141 (F): -0.477 -0.177 1.114 1.921 1.075 -0.085 RESID 142 (E): 1.572 0.354 1.453 1.909 0.287 -0.100 RESID 143 (V): 1.484 -0.105 2.062 2.341 -0.167 1.110 RESID 144 (A): 2.688 0.111 4.872 2.570 1.564 0.637 RESID 145 (Y): 4.015 -0.331 3.595 3.508 -2.766 0.028 DATA CS_STAT_INFO N RMS: 3.770 ppm Count: 120 Average Difference: 0.598 +/- 3.738 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 121 Average Difference: -0.043 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 2.119 ppm Count: 116 Average Difference: -0.651 +/- 2.025 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 127 Average Difference: -0.191 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 121 Average Difference: -0.175 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 120 Average Difference: 0.018 +/- 0.521 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 120.338 0.440 RESID 13 (K): C 176.476 176.476 175.763 0.713 RESID 13 (K): CA 58.601 58.601 55.149 3.452 RESID 13 (K): CB 32.820 32.820 34.227 -1.407 RESID 13 (K): H 7.984 7.984 7.849 0.135 RESID 15 (I): HA 3.820 3.820 3.982 -0.162 RESID 15 (I): C 176.376 176.376 176.190 0.186 RESID 15 (I): CA 63.570 63.570 63.202 0.368 RESID 15 (I): CB 39.380 39.380 37.932 1.448 RESID 16 (A): N 121.364 121.364 118.703 2.661 RESID 16 (A): HA 4.438 4.438 4.395 0.043 RESID 16 (A): C 177.494 177.494 176.893 0.601 RESID 16 (A): CA 52.976 52.976 52.568 0.408 RESID 16 (A): CB 20.333 20.333 19.035 1.298 RESID 16 (A): H 8.081 8.081 7.957 0.124 RESID 17 (Q): N 118.109 118.109 116.750 1.359 RESID 17 (Q): HA 4.573 4.573 4.666 -0.093 RESID 17 (Q): C 173.632 173.632 174.501 -0.869 RESID 17 (Q): CA 54.851 54.851 55.658 -0.807 RESID 17 (Q): CB 30.477 30.477 30.394 0.083 RESID 17 (Q): H 7.550 7.550 8.341 -0.791 RESID 18 (S): N 112.384 112.384 113.143 -0.759 RESID 18 (S): HA 4.388 4.388 4.691 -0.303 RESID 18 (S): C 173.780 173.780 171.990 1.790 RESID 18 (S): CA 57.664 57.664 58.061 -0.397 RESID 18 (S): CB 65.164 65.164 65.316 -0.152 RESID 18 (S): H 7.666 7.666 8.184 -0.518 RESID 19 (C): N 120.116 120.116 119.232 0.884 RESID 19 (C): HA 4.330 4.330 4.533 -0.203 RESID 19 (C): C 180.387 180.387 172.972 7.415 RESID 19 (C): CA 58.601 58.601 58.822 -0.221 RESID 19 (C): CB 30.008 30.008 31.016 -1.008 RESID 19 (C): H 8.835 8.835 9.015 -0.180 RESID 20 (D): N 124.416 124.416 122.167 2.249 RESID 20 (D): CA 52.976 52.976 53.441 -0.465 RESID 20 (D): CB 42.195 42.195 43.785 -1.590 RESID 20 (D): H 7.847 7.847 7.900 -0.053 RESID 21 (Y): N 121.296 121.296 119.856 1.440 RESID 21 (Y): HA 4.730 4.730 4.697 0.033 RESID 21 (Y): C 175.793 175.793 174.052 1.741 RESID 21 (Y): CA 57.200 57.200 56.516 0.684 RESID 21 (Y): CB 43.240 43.240 43.525 -0.285 RESID 21 (Y): H 9.070 9.070 8.987 0.083 RESID 22 (K): N 122.820 122.820 122.592 0.228 RESID 22 (K): HA 5.192 5.192 5.235 -0.043 RESID 22 (K): C 175.793 175.793 175.513 0.280 RESID 22 (K): CA 56.258 56.258 55.578 0.680 RESID 22 (K): CB 33.758 33.758 33.135 0.623 RESID 22 (K): H 8.711 8.711 8.764 -0.053 RESID 23 (A): N 123.073 123.073 127.320 -4.247 RESID 23 (A): HA 4.730 4.730 4.841 -0.111 RESID 23 (A): C 174.515 174.515 175.589 -1.074 RESID 23 (A): CA 51.570 51.570 50.270 1.300 RESID 23 (A): CB 21.628 21.628 22.671 -1.043 RESID 23 (A): H 8.727 8.727 8.663 0.064 RESID 24 (A): N 122.486 122.486 122.636 -0.150 RESID 24 (A): HA 5.181 5.181 4.656 0.525 RESID 24 (A): C 176.835 176.835 176.053 0.782 RESID 24 (A): CA 51.570 51.570 50.945 0.625 RESID 24 (A): CB 20.120 20.120 20.349 -0.229 RESID 24 (A): H 8.675 8.675 8.809 -0.134 RESID 25 (Y): N 122.698 122.698 125.217 -2.519 RESID 25 (Y): HA 5.010 5.010 4.312 0.698 RESID 25 (Y): CA 54.340 54.340 58.431 -4.091 RESID 25 (Y): CB 39.850 39.850 38.271 1.579 RESID 25 (Y): H 8.270 8.270 8.689 -0.419 RESID 26 (L): N 127.997 127.997 129.631 -1.634 RESID 26 (L): HA 3.920 3.920 4.266 -0.346 RESID 26 (L): C 175.983 175.983 176.945 -0.962 RESID 26 (L): CA 56.726 56.726 56.267 0.459 RESID 26 (L): CB 41.070 41.070 43.193 -2.123 RESID 26 (L): H 8.700 8.700 8.330 0.370 RESID 27 (G): N 102.901 102.901 101.985 0.916 RESID 27 (G): C 176.219 176.219 171.637 4.582 RESID 27 (G): CA 43.601 43.601 45.341 -1.740 RESID 27 (G): H 5.891 5.891 7.955 -2.064 RESID 28 (S): N 111.551 111.551 114.163 -2.612 RESID 28 (S): HA 5.785 5.785 5.389 0.396 RESID 28 (S): CA 56.258 56.258 57.544 -1.286 RESID 28 (S): CB 65.632 65.632 66.460 -0.828 RESID 28 (S): H 7.981 7.981 8.401 -0.420 RESID 29 (M): N 119.493 119.493 120.901 -1.408 RESID 29 (M): HA 4.725 4.725 4.701 0.024 RESID 29 (M): C 174.143 174.143 174.035 0.108 RESID 29 (M): CA 54.036 54.036 54.250 -0.214 RESID 29 (M): CB 37.268 37.268 37.081 0.187 RESID 29 (M): H 8.704 8.704 8.794 -0.090 RESID 30 (L): N 128.150 128.150 120.890 7.260 RESID 30 (L): HA 3.785 3.785 4.695 -0.910 RESID 30 (L): C 175.857 175.857 176.153 -0.296 RESID 30 (L): CA 56.250 56.250 54.161 2.088 RESID 30 (L): CB 42.660 42.660 41.396 1.264 RESID 30 (L): H 8.630 8.630 8.213 0.417 RESID 31 (I): N 127.723 127.723 124.546 3.177 RESID 31 (I): HA 4.190 4.190 4.077 0.113 RESID 31 (I): C 174.881 174.881 175.602 -0.721 RESID 31 (I): CA 57.660 57.660 59.035 -1.375 RESID 31 (I): CB 37.110 37.110 36.040 1.070 RESID 31 (I): H 8.560 8.560 8.415 0.145 RESID 32 (K): HA 4.055 4.055 4.210 -0.155 RESID 32 (K): C 176.272 176.272 176.845 -0.573 RESID 32 (K): CA 58.601 58.601 58.577 0.024 RESID 32 (K): CB 32.820 32.820 32.618 0.202 RESID 33 (E): N 118.638 118.638 119.630 -0.992 RESID 33 (E): HA 4.388 4.388 4.252 0.136 RESID 33 (E): C 173.962 173.962 175.080 -1.118 RESID 33 (E): CA 54.851 54.851 55.229 -0.378 RESID 33 (E): CB 30.945 30.945 29.766 1.179 RESID 33 (E): H 7.723 7.723 8.053 -0.330 RESID 34 (L): N 126.535 126.535 125.237 1.298 RESID 34 (L): HA 3.945 3.945 4.288 -0.343 RESID 34 (L): C 176.870 176.870 176.986 -0.116 RESID 34 (L): CA 54.850 54.850 54.515 0.335 RESID 34 (L): CB 41.720 41.720 42.303 -0.583 RESID 34 (L): H 8.446 8.446 8.433 0.013 RESID 35 (R): N 128.447 128.447 124.050 4.397 RESID 35 (R): HA 4.555 4.555 4.472 0.083 RESID 35 (R): C 176.110 176.110 175.990 0.120 RESID 35 (R): CA 54.851 54.851 54.877 -0.026 RESID 35 (R): CB 30.477 30.477 31.078 -0.601 RESID 35 (R): H 8.680 8.680 8.717 -0.037 RESID 36 (G): N 107.406 107.406 114.601 -7.195 RESID 36 (G): CA 45.906 45.906 45.683 0.223 RESID 36 (G): H 7.182 7.182 8.481 -1.299 RESID 37 (T): HA 4.060 4.060 4.102 -0.042 RESID 37 (T): C 176.634 176.634 175.920 0.714 RESID 37 (T): CA 65.632 65.632 64.088 1.544 RESID 37 (T): CB 68.445 68.445 68.226 0.219 RESID 38 (E): N 122.251 122.251 122.379 -0.128 RESID 38 (E): HA 4.126 4.126 3.942 0.184 RESID 38 (E): C 179.981 179.981 178.707 1.274 RESID 38 (E): CA 60.008 60.008 59.613 0.395 RESID 38 (E): CB 29.539 29.539 28.836 0.703 RESID 38 (E): H 8.450 8.450 8.350 0.100 RESID 39 (S): N 115.966 115.966 114.036 1.930 RESID 39 (S): C 175.991 175.991 176.549 -0.558 RESID 39 (S): CA 62.820 62.820 61.800 1.020 RESID 39 (S): H 7.522 7.522 7.766 -0.244 RESID 40 (T): HA 4.049 4.049 3.876 0.173 RESID 40 (T): C 175.972 175.972 176.814 -0.842 RESID 40 (T): CA 66.101 66.101 65.177 0.924 RESID 40 (T): CB 67.976 67.976 68.406 -0.430 RESID 41 (Q): N 120.354 120.354 120.005 0.349 RESID 41 (Q): HA 3.759 3.759 4.129 -0.370 RESID 41 (Q): C 178.483 178.483 178.237 0.246 RESID 41 (Q): CA 60.476 60.476 58.576 1.900 RESID 41 (Q): CB 28.133 28.133 28.366 -0.233 RESID 41 (Q): H 8.271 8.271 8.462 -0.191 RESID 42 (D): N 120.757 120.757 121.835 -1.078 RESID 42 (D): HA 4.359 4.359 4.362 -0.003 RESID 42 (D): C 177.480 177.480 177.803 -0.323 RESID 42 (D): CA 57.664 57.664 57.886 -0.222 RESID 42 (D): CB 42.195 42.195 40.936 1.259 RESID 42 (D): H 7.954 7.954 8.201 -0.247 RESID 43 (A): N 120.587 120.587 121.972 -1.385 RESID 43 (A): HA 3.990 3.990 4.186 -0.196 RESID 43 (A): C 179.767 179.767 179.624 0.143 RESID 43 (A): CA 55.320 55.320 54.990 0.329 RESID 43 (A): CB 19.230 19.230 18.257 0.973 RESID 43 (A): H 7.842 7.842 8.275 -0.433 RESID 44 (C): N 115.428 115.428 118.348 -2.920 RESID 44 (C): HA 3.895 3.895 4.039 -0.144 RESID 44 (C): C 176.076 176.076 176.456 -0.380 RESID 44 (C): CA 64.695 64.695 62.355 2.340 RESID 44 (C): CB 27.664 27.664 26.456 1.208 RESID 44 (C): H 7.900 7.900 8.346 -0.446 RESID 45 (A): N 120.487 120.487 122.759 -2.272 RESID 45 (A): HA 4.000 4.000 3.938 0.062 RESID 45 (A): C 173.506 173.506 178.839 -5.333 RESID 45 (A): CA 55.320 55.320 55.247 0.073 RESID 45 (A): CB 17.940 17.940 18.183 -0.243 RESID 45 (A): H 7.250 7.250 8.097 -0.847 RESID 46 (K): N 119.267 119.267 119.219 0.048 RESID 46 (K): HA 3.947 3.947 3.894 0.053 RESID 46 (K): C 179.561 179.561 178.604 0.957 RESID 46 (K): H 8.102 8.102 8.108 -0.006 RESID 47 (M): N 118.009 118.009 118.304 -0.295 RESID 47 (M): HA 4.214 4.214 4.105 0.109 RESID 47 (M): C 179.526 179.526 178.053 1.473 RESID 47 (M): CA 57.195 57.195 58.599 -1.404 RESID 47 (M): CB 30.945 30.945 32.598 -1.653 RESID 47 (M): H 8.585 8.585 8.137 0.448 RESID 48 (R): N 119.962 119.962 119.926 0.036 RESID 48 (R): HA 3.856 3.856 3.919 -0.063 RESID 48 (R): C 178.875 178.875 177.832 1.043 RESID 48 (R): CA 60.945 60.945 58.781 2.164 RESID 48 (R): CB 30.477 30.477 29.430 1.047 RESID 48 (R): H 8.190 8.190 8.289 -0.099 RESID 49 (A): N 120.640 120.640 119.768 0.872 RESID 49 (A): HA 3.743 3.743 4.118 -0.375 RESID 49 (A): C 180.169 180.169 179.678 0.491 RESID 49 (A): CA 54.851 54.851 54.620 0.231 RESID 49 (A): CB 17.821 17.821 18.691 -0.870 RESID 49 (A): H 7.671 7.671 8.130 -0.459 RESID 50 (N): N 116.063 116.063 118.711 -2.648 RESID 50 (N): HA 4.474 4.474 4.488 -0.014 RESID 50 (N): C 177.084 177.084 177.521 -0.437 RESID 50 (N): CA 55.789 55.789 55.324 0.466 RESID 50 (N): CB 38.914 38.914 37.968 0.946 RESID 50 (N): H 7.893 7.893 8.563 -0.670 RESID 51 (C): N 116.884 116.884 118.457 -1.573 RESID 51 (C): HA 4.306 4.306 4.017 0.289 RESID 51 (C): C 175.002 175.002 176.102 -1.100 RESID 51 (C): CA 61.414 61.414 61.770 -0.356 RESID 51 (C): CB 27.664 27.664 26.346 1.319 RESID 51 (C): H 7.770 7.770 8.309 -0.539 RESID 52 (Q): N 117.831 117.831 119.840 -2.009 RESID 52 (Q): HA 4.228 4.228 3.996 0.232 RESID 52 (Q): CA 56.726 56.726 58.215 -1.489 RESID 52 (Q): CB 29.070 29.070 28.289 0.781 RESID 52 (Q): H 7.796 7.796 8.131 -0.335 RESID 53 (K): N 118.841 118.841 119.331 -0.490 RESID 53 (K): CA 57.195 57.195 58.316 -1.121 RESID 53 (K): CB 33.289 33.289 32.368 0.921 RESID 53 (K): H 7.686 7.686 8.146 -0.460 RESID 55 (T): HA 4.304 4.304 4.170 0.134 RESID 55 (T): CA 63.757 63.757 65.057 -1.300 RESID 55 (T): CB 68.914 68.914 69.580 -0.666 RESID 56 (E): N 120.861 120.861 121.546 -0.685 RESID 56 (E): HA 4.147 4.147 4.017 0.130 RESID 56 (E): C 177.656 177.656 177.897 -0.241 RESID 56 (E): CA 58.133 58.133 58.958 -0.825 RESID 56 (E): CB 30.008 30.008 28.247 1.760 RESID 56 (E): H 8.311 8.311 8.665 -0.354 RESID 57 (Q): N 118.397 118.397 118.331 0.066 RESID 57 (Q): HA 4.142 4.142 4.183 -0.041 RESID 57 (Q): C 177.275 177.275 176.649 0.626 RESID 57 (Q): CA 57.664 57.664 58.185 -0.521 RESID 57 (Q): CB 29.070 29.070 29.087 -0.017 RESID 57 (Q): H 7.899 7.899 7.815 0.084 RESID 58 (M): N 118.897 118.897 118.215 0.682 RESID 58 (M): HA 4.350 4.350 4.238 0.112 RESID 58 (M): C 177.172 177.172 178.419 -1.247 RESID 58 (M): CA 56.726 56.726 58.238 -1.512 RESID 58 (M): CB 32.196 32.196 33.158 -0.962 RESID 58 (M): H 8.036 8.036 7.570 0.466 RESID 59 (K): N 119.779 119.779 118.213 1.566 RESID 59 (K): HA 4.231 4.231 4.025 0.206 RESID 59 (K): C 176.676 176.676 176.888 -0.212 RESID 59 (K): CA 57.195 57.195 58.141 -0.946 RESID 59 (K): CB 32.820 32.820 32.349 0.471 RESID 59 (K): H 7.901 7.901 8.147 -0.246 RESID 60 (K): N 119.993 119.993 117.960 2.033 RESID 60 (K): HA 4.335 4.335 4.475 -0.140 RESID 60 (K): C 176.336 176.336 174.164 2.172 RESID 60 (K): CA 56.258 56.258 55.737 0.521 RESID 60 (K): CB 32.820 32.820 34.497 -1.677 RESID 60 (K): H 7.877 7.877 7.503 0.374 RESID 61 (V): N 122.649 122.649 122.384 0.265 RESID 61 (V): HA 4.380 4.380 4.660 -0.280 RESID 61 (V): C 174.210 174.210 173.937 0.273 RESID 61 (V): CA 60.000 60.000 57.920 2.080 RESID 61 (V): CB 32.350 32.350 33.967 -1.617 RESID 61 (V): H 7.708 7.708 8.322 -0.614 RESID 62 (P): HA 4.663 4.663 4.674 -0.011 RESID 62 (P): C 176.656 176.656 176.394 0.262 RESID 62 (P): CA 62.820 62.820 62.465 0.355 RESID 62 (P): CB 31.883 31.883 32.698 -0.815 RESID 63 (T): N 117.155 117.155 117.491 -0.336 RESID 63 (T): HA 4.830 4.830 4.712 0.118 RESID 63 (T): C 174.682 174.682 174.020 0.662 RESID 63 (T): CA 62.820 62.820 62.800 0.020 RESID 63 (T): CB 69.382 69.382 69.967 -0.585 RESID 63 (T): H 8.303 8.303 8.550 -0.247 RESID 64 (I): N 121.004 121.004 120.462 0.542 RESID 64 (I): CA 58.600 58.600 59.528 -0.928 RESID 64 (I): CB 42.690 42.690 41.992 0.698 RESID 64 (I): H 9.348 9.348 8.693 0.655 RESID 65 (I): HA 4.740 4.740 4.111 0.629 RESID 65 (I): C 175.378 175.378 174.522 0.856 RESID 65 (I): CA 60.080 60.080 61.075 -0.994 RESID 65 (I): CB 38.750 38.750 37.749 1.001 RESID 66 (L): N 110.343 110.343 129.915 -19.572 RESID 66 (L): HA 4.850 4.850 4.924 -0.074 RESID 66 (L): C 174.982 174.982 175.738 -0.756 RESID 66 (L): CA 53.910 53.910 54.297 -0.387 RESID 66 (L): CB 44.230 44.230 42.766 1.464 RESID 66 (L): H 9.610 9.610 9.272 0.338 RESID 67 (S): N 120.990 120.990 120.667 0.323 RESID 67 (S): HA 5.405 5.405 5.057 0.348 RESID 67 (S): C 174.405 174.405 173.007 1.398 RESID 67 (S): CA 57.195 57.195 57.139 0.056 RESID 67 (S): CB 64.695 64.695 64.011 0.684 RESID 67 (S): H 9.260 9.260 8.979 0.281 RESID 68 (V): N 128.176 128.176 125.401 2.775 RESID 68 (V): HA 4.493 4.493 4.236 0.257 RESID 68 (V): C 173.891 173.891 173.336 0.555 RESID 68 (V): CA 62.350 62.350 60.632 1.718 RESID 68 (V): CB 33.750 33.750 33.421 0.329 RESID 68 (V): H 9.225 9.225 8.991 0.234 RESID 69 (S): N 121.697 121.697 123.485 -1.788 RESID 69 (S): HA 4.837 4.837 4.835 0.002 RESID 69 (S): C 173.188 173.188 174.799 -1.611 RESID 69 (S): CA 57.195 57.195 56.388 0.807 RESID 69 (S): CB 67.976 67.976 65.840 2.136 RESID 69 (S): H 8.869 8.869 8.791 0.078 RESID 70 (A): N 118.689 118.689 128.671 -9.982 RESID 70 (A): HA 4.150 4.150 4.202 -0.052 RESID 70 (A): C 176.714 176.714 177.204 -0.490 RESID 70 (A): CA 53.910 53.910 54.166 -0.256 RESID 70 (A): CB 18.600 18.600 18.856 -0.256 RESID 70 (A): H 8.810 8.810 8.787 0.023 RESID 71 (K): N 112.633 112.633 115.725 -3.092 RESID 71 (K): HA 4.275 4.275 4.454 -0.179 RESID 71 (K): C 177.033 177.033 176.166 0.867 RESID 71 (K): CA 57.195 57.195 55.531 1.664 RESID 71 (K): CB 33.289 33.289 33.127 0.162 RESID 71 (K): H 7.830 7.830 7.556 0.274 RESID 72 (G): N 108.432 108.432 106.510 1.922 RESID 72 (G): CA 45.476 45.476 45.323 0.153 RESID 72 (G): H 7.685 7.685 7.688 -0.003 RESID 73 (V): N 120.414 120.414 117.365 3.049 RESID 73 (V): HA 5.000 5.000 5.147 -0.147 RESID 73 (V): CA 60.470 60.470 59.539 0.931 RESID 73 (V): CB 35.630 35.630 35.354 0.276 RESID 73 (V): H 8.620 8.620 7.964 0.656 RESID 74 (K): N 125.257 125.257 124.841 0.416 RESID 74 (K): HA 5.016 5.016 3.944 1.072 RESID 74 (K): CA 54.383 54.383 54.517 -0.133 RESID 74 (K): CB 36.570 36.570 35.845 0.725 RESID 74 (K): H 8.783 8.783 8.186 0.597 RESID 75 (F): N 119.414 119.414 118.291 1.123 RESID 75 (F): HA 5.700 5.700 5.608 0.092 RESID 75 (F): CA 53.920 53.920 56.419 -2.499 RESID 75 (F): CB 40.610 40.610 42.549 -1.939 RESID 75 (F): H 8.432 8.432 8.629 -0.197 RESID 76 (I): N 121.430 121.430 119.765 1.665 RESID 76 (I): HA 4.840 4.840 4.515 0.325 RESID 76 (I): C 175.249 175.249 173.718 1.531 RESID 76 (I): CA 59.070 59.070 59.808 -0.738 RESID 76 (I): CB 41.220 41.220 42.187 -0.967 RESID 76 (I): H 8.960 8.960 8.546 0.414 RESID 77 (D): N 125.744 125.744 123.480 2.264 RESID 77 (D): HA 4.563 4.563 4.888 -0.325 RESID 77 (D): C 177.569 177.569 175.698 1.871 RESID 77 (D): CA 55.789 55.789 52.847 2.942 RESID 77 (D): CB 43.601 43.601 42.705 0.897 RESID 77 (D): H 8.750 8.750 8.529 0.221 RESID 78 (A): N 128.632 128.632 129.227 -0.595 RESID 78 (A): HA 3.970 3.970 4.193 -0.223 RESID 78 (A): C 178.052 178.052 178.274 -0.222 RESID 78 (A): CA 54.830 54.830 53.813 1.017 RESID 78 (A): CB 18.793 18.793 18.759 0.034 RESID 78 (A): H 8.700 8.700 8.812 -0.112 RESID 79 (T): N 113.087 113.087 114.296 -1.209 RESID 79 (T): HA 4.194 4.194 4.106 0.088 RESID 79 (T): C 175.587 175.587 176.151 -0.564 RESID 79 (T): CA 64.695 64.695 66.815 -2.120 RESID 79 (T): CB 69.382 69.382 69.044 0.338 RESID 79 (T): H 8.779 8.779 8.803 -0.024 RESID 80 (N): N 118.434 118.434 117.365 1.069 RESID 80 (N): HA 4.737 4.737 4.841 -0.104 RESID 80 (N): CA 53.445 53.445 52.669 0.777 RESID 80 (N): CB 39.383 39.383 39.022 0.361 RESID 80 (N): H 8.584 8.584 8.674 -0.090 RESID 81 (K): N 112.429 112.429 114.927 -2.498 RESID 81 (K): C 174.909 174.909 175.810 -0.901 RESID 81 (K): CA 57.664 57.664 57.377 0.287 RESID 81 (K): CB 28.602 28.602 30.098 -1.496 RESID 81 (K): H 7.966 7.966 8.502 -0.536 RESID 82 (N): N 116.806 116.806 116.373 0.433 RESID 82 (N): HA 4.590 4.590 4.620 -0.030 RESID 82 (N): C 174.999 174.999 174.551 0.448 RESID 82 (N): CA 52.976 52.976 52.517 0.459 RESID 82 (N): CB 38.445 38.445 39.452 -1.007 RESID 82 (N): H 8.455 8.455 8.065 0.390 RESID 83 (I): N 122.447 122.447 116.343 6.104 RESID 83 (I): HA 4.030 4.030 4.446 -0.416 RESID 83 (I): C 176.572 176.572 175.730 0.842 RESID 83 (I): CA 62.350 62.350 59.832 2.518 RESID 83 (I): CB 37.970 37.970 37.738 0.232 RESID 83 (I): H 8.650 8.650 8.270 0.380 RESID 84 (I): N 129.339 129.339 127.414 1.925 RESID 84 (I): HA 3.920 3.920 4.181 -0.261 RESID 84 (I): C 175.873 175.873 176.205 -0.332 RESID 84 (I): CA 62.810 62.810 60.887 1.923 RESID 84 (I): CB 38.840 38.840 38.124 0.716 RESID 84 (I): H 8.930 8.930 8.176 0.754 RESID 85 (A): N 118.867 118.867 117.220 1.647 RESID 85 (A): C 174.100 174.100 174.838 -0.738 RESID 85 (A): CA 51.570 51.570 52.054 -0.484 RESID 85 (A): H 7.048 7.048 8.233 -1.185 RESID 87 (H): HA 5.154 5.154 4.965 0.189 RESID 87 (H): C 174.986 174.986 173.302 1.684 RESID 87 (H): CB 34.350 34.350 31.579 2.771 RESID 88 (E): N 125.372 125.372 119.437 5.935 RESID 88 (E): HA 4.521 4.521 4.354 0.167 RESID 88 (E): C 179.047 179.047 177.441 1.606 RESID 88 (E): CA 56.726 56.726 56.772 -0.046 RESID 88 (E): CB 30.477 30.477 30.651 -0.175 RESID 88 (E): H 9.106 9.106 8.778 0.328 RESID 89 (I): N 124.132 124.132 123.553 0.579 RESID 89 (I): HA 4.019 4.019 3.864 0.155 RESID 89 (I): C 176.095 176.095 177.806 -1.711 RESID 89 (I): CA 62.351 62.351 64.912 -2.561 RESID 89 (I): CB 38.914 38.914 38.288 0.627 RESID 89 (I): H 8.055 8.055 8.779 -0.724 RESID 90 (R): N 116.949 116.949 115.928 1.021 RESID 90 (R): HA 4.338 4.338 4.601 -0.263 RESID 90 (R): C 176.578 176.578 175.999 0.579 RESID 90 (R): CA 57.664 57.664 58.042 -0.378 RESID 90 (R): CB 29.070 29.070 29.546 -0.476 RESID 90 (R): H 8.045 8.045 8.600 -0.555 RESID 91 (N): N 116.320 116.320 115.684 0.636 RESID 91 (N): HA 5.153 5.153 4.679 0.474 RESID 91 (N): C 174.595 174.595 175.308 -0.713 RESID 91 (N): CA 52.508 52.508 54.058 -1.550 RESID 91 (N): CB 39.852 39.852 39.853 -0.001 RESID 91 (N): H 8.067 8.067 7.753 0.314 RESID 92 (I): N 122.441 122.441 121.583 0.858 RESID 92 (I): HA 5.073 5.073 3.567 1.506 RESID 92 (I): C 175.229 175.229 175.881 -0.652 RESID 92 (I): CA 61.880 61.880 62.595 -0.715 RESID 92 (I): CB 39.850 39.850 37.418 2.432 RESID 92 (I): H 7.483 7.483 7.652 -0.169 RESID 93 (S): N 120.329 120.329 122.621 -2.292 RESID 93 (S): HA 4.684 4.684 4.129 0.555 RESID 93 (S): C 180.744 180.744 174.376 6.368 RESID 93 (S): CA 57.664 57.664 61.118 -3.454 RESID 93 (S): CB 66.570 66.570 63.734 2.836 RESID 93 (S): H 9.545 9.545 8.295 1.250 RESID 94 (C): N 110.900 110.900 114.617 -3.717 RESID 94 (C): HA 3.812 3.812 4.576 -0.764 RESID 94 (C): C 173.973 173.973 173.096 0.877 RESID 94 (C): CA 59.539 59.539 57.940 1.599 RESID 94 (C): CB 26.258 26.258 30.771 -4.513 RESID 94 (C): H 8.858 8.858 7.760 1.098 RESID 95 (A): N 121.379 121.379 122.720 -1.341 RESID 95 (A): HA 4.430 4.430 4.669 -0.239 RESID 95 (A): C 178.098 178.098 175.302 2.796 RESID 95 (A): CA 52.650 52.650 51.599 1.051 RESID 95 (A): CB 19.300 19.300 21.409 -2.108 RESID 95 (A): H 8.360 8.360 8.415 -0.055 RESID 96 (A): N 122.576 122.576 123.738 -1.162 RESID 96 (A): HA 4.680 4.680 4.746 -0.066 RESID 96 (A): C 175.716 175.716 174.813 0.903 RESID 96 (A): CA 52.440 52.440 51.505 0.935 RESID 96 (A): CB 22.700 22.700 22.064 0.636 RESID 96 (A): H 9.080 9.080 8.642 0.438 RESID 97 (Q): N 116.903 116.903 120.207 -3.304 RESID 97 (Q): HA 4.930 4.930 4.595 0.335 RESID 97 (Q): C 175.270 175.270 174.221 1.049 RESID 97 (Q): CA 54.851 54.851 53.957 0.894 RESID 97 (Q): CB 33.758 33.758 32.200 1.558 RESID 97 (Q): H 8.369 8.369 8.319 0.050 RESID 98 (D): N 124.971 124.971 121.519 3.452 RESID 98 (D): C 175.217 175.217 175.776 -0.559 RESID 98 (D): CA 52.039 52.039 51.801 0.238 RESID 98 (D): CB 42.195 42.195 41.911 0.284 RESID 98 (D): H 8.395 8.395 8.425 -0.030 RESID 99 (P): HA 4.234 4.234 4.398 -0.164 RESID 99 (P): C 178.433 178.433 177.413 1.020 RESID 99 (P): CA 64.695 64.695 64.840 -0.145 RESID 99 (P): CB 32.352 32.352 32.147 0.205 RESID 100 (E): N 116.223 116.223 119.338 -3.115 RESID 100 (E): HA 4.220 4.220 4.132 0.088 RESID 100 (E): C 176.678 176.678 175.932 0.746 RESID 100 (E): CA 56.726 56.726 58.185 -1.459 RESID 100 (E): CB 30.945 30.945 28.891 2.054 RESID 100 (E): H 8.643 8.643 8.776 -0.133 RESID 101 (D): N 119.053 119.053 118.837 0.216 RESID 101 (D): HA 4.543 4.543 4.894 -0.351 RESID 101 (D): C 174.771 174.771 176.292 -1.521 RESID 101 (D): CA 53.914 53.914 53.289 0.625 RESID 101 (D): CB 40.789 40.789 41.078 -0.289 RESID 101 (D): H 7.597 7.597 8.085 -0.488 RESID 102 (L): N 123.986 123.986 120.495 3.491 RESID 102 (L): HA 4.390 4.390 4.240 0.150 RESID 102 (L): C 177.141 177.141 178.150 -1.009 RESID 102 (L): CA 57.660 57.660 57.474 0.186 RESID 102 (L): CB 42.660 42.660 42.007 0.653 RESID 102 (L): H 8.534 8.534 7.788 0.746 RESID 103 (S): N 112.339 112.339 112.234 0.105 RESID 103 (S): HA 4.290 4.290 4.281 0.009 RESID 103 (S): C 174.106 174.106 174.603 -0.497 RESID 103 (S): CA 60.945 60.945 60.697 0.248 RESID 103 (S): CB 63.757 63.757 63.518 0.239 RESID 103 (S): H 7.867 7.867 8.200 -0.333 RESID 104 (T): N 123.070 123.070 118.430 4.640 RESID 104 (T): HA 5.373 5.373 4.521 0.852 RESID 104 (T): C 180.693 180.693 173.029 7.664 RESID 104 (T): CA 63.289 63.289 63.424 -0.135 RESID 104 (T): CB 69.382 69.382 69.496 -0.114 RESID 104 (T): H 8.830 8.830 7.944 0.886 RESID 105 (F): N 122.582 122.582 123.445 -0.863 RESID 105 (F): HA 5.470 5.470 4.963 0.507 RESID 105 (F): C 179.211 179.211 172.251 6.960 RESID 105 (F): CA 55.320 55.320 55.433 -0.113 RESID 105 (F): CB 41.790 41.790 41.871 -0.081 RESID 105 (F): H 9.170 9.170 8.651 0.519 RESID 106 (A): N 119.567 119.567 124.692 -5.125 RESID 106 (A): C 175.603 175.603 175.308 0.295 RESID 106 (A): H 8.770 8.770 9.108 -0.338 RESID 107 (Y): N 109.933 109.933 119.858 -9.925 RESID 107 (Y): HA 4.920 4.920 5.356 -0.436 RESID 107 (Y): C 180.426 180.426 173.144 7.282 RESID 107 (Y): CA 57.080 57.080 54.560 2.520 RESID 107 (Y): CB 40.789 40.789 41.365 -0.576 RESID 107 (Y): H 7.950 7.950 8.777 -0.827 RESID 108 (I): N 120.613 120.613 121.301 -0.688 RESID 108 (I): HA 5.370 5.370 4.575 0.795 RESID 108 (I): C 176.212 176.212 176.023 0.189 RESID 108 (I): CA 59.540 59.540 60.933 -1.393 RESID 108 (I): CB 39.380 39.380 39.808 -0.428 RESID 108 (I): H 8.869 8.869 8.239 0.630 RESID 109 (T): N 116.505 116.505 116.905 -0.400 RESID 109 (T): HA 5.669 5.669 4.566 1.103 RESID 109 (T): C 173.505 173.505 172.596 0.909 RESID 109 (T): CA 59.070 59.070 60.583 -1.513 RESID 109 (T): H 9.489 9.489 8.197 1.292 RESID 110 (K): N 122.960 122.960 121.320 1.640 RESID 110 (K): HA 4.460 4.460 4.399 0.061 RESID 110 (K): C 175.937 175.937 175.474 0.463 RESID 110 (K): CA 55.789 55.789 56.224 -0.435 RESID 110 (K): CB 34.227 34.227 32.965 1.262 RESID 110 (K): H 7.831 7.831 8.290 -0.459 RESID 111 (D): N 127.409 127.409 123.874 3.535 RESID 111 (D): HA 4.781 4.781 4.906 -0.125 RESID 111 (D): C 176.396 176.396 177.236 -0.840 RESID 111 (D): CA 53.914 53.914 52.416 1.498 RESID 111 (D): CB 43.133 43.133 42.506 0.627 RESID 111 (D): H 8.769 8.769 8.182 0.587 RESID 112 (L): N 125.913 125.913 122.124 3.789 RESID 112 (L): HA 4.150 4.150 4.166 -0.016 RESID 112 (L): C 178.553 178.553 177.550 1.003 RESID 112 (L): CA 57.190 57.190 57.025 0.165 RESID 112 (L): CB 41.790 41.790 41.781 0.009 RESID 112 (L): H 8.593 8.593 8.563 0.030 RESID 113 (K): N 117.189 117.189 117.348 -0.159 RESID 113 (K): HA 4.262 4.262 4.225 0.037 RESID 113 (K): C 177.180 177.180 176.106 1.074 RESID 113 (K): CA 58.133 58.133 58.133 -0.000 RESID 113 (K): CB 32.820 32.820 32.894 -0.074 RESID 113 (K): H 8.207 8.207 8.213 -0.006 RESID 114 (S): N 112.492 112.492 111.342 1.150 RESID 114 (S): CA 58.601 58.601 57.400 1.201 RESID 114 (S): CB 65.164 65.164 66.168 -1.004 RESID 114 (S): H 7.755 7.755 7.728 0.027 RESID 115 (N): HA 4.389 4.389 4.658 -0.269 RESID 115 (N): C 174.203 174.203 174.946 -0.743 RESID 115 (N): CA 54.383 54.383 53.499 0.884 RESID 115 (N): CB 37.977 37.977 38.484 -0.507 RESID 116 (H): N 116.822 116.822 118.891 -2.069 RESID 116 (H): HA 4.930 4.930 4.309 0.621 RESID 116 (H): C 173.898 173.898 175.224 -1.326 RESID 116 (H): CA 54.910 54.910 56.316 -1.405 RESID 116 (H): CB 32.650 32.650 29.769 2.881 RESID 116 (H): H 7.690 7.690 7.827 -0.137 RESID 117 (H): N 118.253 118.253 123.688 -5.435 RESID 117 (H): HA 5.320 5.320 4.301 1.019 RESID 117 (H): C 173.695 173.695 174.315 -0.620 RESID 117 (H): CA 56.350 56.350 57.350 -1.000 RESID 117 (H): CB 32.350 32.350 27.644 4.706 RESID 117 (H): H 8.340 8.340 8.292 0.048 RESID 118 (Y): N 118.301 118.301 122.714 -4.413 RESID 118 (Y): HA 5.010 5.010 4.659 0.351 RESID 118 (Y): C 173.530 173.530 175.167 -1.637 RESID 118 (Y): CA 56.730 56.730 58.856 -2.126 RESID 118 (Y): CB 43.240 43.240 41.339 1.901 RESID 118 (Y): H 9.080 9.080 8.189 0.891 RESID 119 (C): N 121.015 121.015 121.647 -0.632 RESID 119 (C): HA 5.063 5.063 4.652 0.411 RESID 119 (C): C 180.664 180.664 173.095 7.569 RESID 119 (C): CA 56.726 56.726 56.668 0.058 RESID 119 (C): CB 29.539 29.539 28.949 0.590 RESID 119 (C): H 9.120 9.120 8.873 0.247 RESID 120 (H): N 110.134 110.134 128.418 -18.284 RESID 120 (H): HA 4.699 4.699 4.400 0.299 RESID 120 (H): C 180.776 180.776 172.933 7.843 RESID 120 (H): CA 55.320 55.320 55.846 -0.526 RESID 120 (H): CB 32.352 32.352 30.491 1.861 RESID 120 (H): H 8.482 8.482 8.681 -0.199 RESID 121 (V): N 120.855 120.855 123.061 -2.206 RESID 121 (V): HA 4.350 4.350 4.060 0.290 RESID 121 (V): C 173.419 173.419 172.724 0.695 RESID 121 (V): CA 61.410 61.410 59.909 1.501 RESID 121 (V): CB 33.280 33.280 33.299 -0.019 RESID 121 (V): H 7.929 7.929 8.418 -0.489 RESID 122 (F): N 124.384 124.384 127.722 -3.338 RESID 122 (F): HA 5.420 5.420 5.254 0.166 RESID 122 (F): C 174.876 174.876 174.490 0.386 RESID 122 (F): CA 55.320 55.320 54.087 1.233 RESID 122 (F): CB 44.540 44.540 42.861 1.679 RESID 122 (F): H 8.910 8.910 8.851 0.059 RESID 123 (T): N 112.451 112.451 113.074 -0.623 RESID 123 (T): HA 5.147 5.147 4.457 0.690 RESID 123 (T): C 174.096 174.096 173.237 0.859 RESID 123 (T): CA 61.843 61.843 59.524 2.319 RESID 123 (T): CB 71.218 71.218 70.214 1.004 RESID 123 (T): H 8.668 8.668 8.717 -0.049 RESID 124 (A): N 128.922 128.922 126.142 2.780 RESID 124 (A): HA 4.720 4.720 4.848 -0.128 RESID 124 (A): C 177.168 177.168 176.659 0.509 RESID 124 (A): CA 50.890 50.890 50.828 0.062 RESID 124 (A): CB 21.100 21.100 21.311 -0.211 RESID 124 (A): H 9.180 9.180 8.162 1.018 RESID 125 (F): N 115.427 115.427 118.279 -2.852 RESID 125 (F): HA 4.290 4.290 4.503 -0.213 RESID 125 (F): C 174.703 174.703 175.513 -0.810 RESID 125 (F): CA 60.470 60.470 58.808 1.662 RESID 125 (F): CB 38.060 38.060 39.546 -1.486 RESID 125 (F): H 8.560 8.560 8.754 -0.194 RESID 126 (D): N 115.745 115.745 119.013 -3.268 RESID 126 (D): HA 4.843 4.843 4.920 -0.077 RESID 126 (D): C 176.532 176.532 176.124 0.408 RESID 126 (D): CA 53.445 53.445 53.297 0.148 RESID 126 (D): CB 44.070 44.070 43.434 0.636 RESID 126 (D): H 7.417 7.417 7.693 -0.276 RESID 127 (V): N 121.923 121.923 125.166 -3.243 RESID 127 (V): HA 3.590 3.590 3.519 0.071 RESID 127 (V): C 176.863 176.863 177.040 -0.177 RESID 127 (V): CA 65.630 65.630 66.963 -1.333 RESID 127 (V): CB 31.830 31.830 32.201 -0.371 RESID 127 (V): H 8.508 8.508 8.783 -0.275 RESID 128 (N): N 118.851 118.851 118.108 0.743 RESID 128 (N): HA 4.476 4.476 4.472 0.004 RESID 128 (N): C 178.251 178.251 177.467 0.784 RESID 128 (N): CA 56.258 56.258 56.155 0.103 RESID 128 (N): CB 37.977 37.977 37.888 0.089 RESID 128 (N): H 8.207 8.207 8.446 -0.239 RESID 129 (L): N 122.549 122.549 121.106 1.443 RESID 129 (L): HA 4.210 4.210 3.937 0.273 RESID 129 (L): C 178.003 178.003 178.503 -0.500 RESID 129 (L): CA 57.190 57.190 56.796 0.394 RESID 129 (L): CB 41.790 41.790 40.435 1.355 RESID 129 (L): H 8.223 8.223 8.030 0.193 RESID 130 (A): N 120.036 120.036 122.127 -2.091 RESID 130 (A): HA 3.310 3.310 3.938 -0.628 RESID 130 (A): C 178.172 178.172 179.192 -1.020 RESID 130 (A): CA 55.780 55.780 55.469 0.311 RESID 130 (A): CB 19.070 19.070 18.238 0.832 RESID 130 (A): H 7.360 7.360 8.460 -1.101 RESID 131 (A): N 116.989 116.989 119.730 -2.741 RESID 131 (A): HA 3.710 3.710 3.992 -0.282 RESID 131 (A): C 180.163 180.163 180.030 0.133 RESID 131 (A): CA 55.780 55.780 54.576 1.204 RESID 131 (A): CB 17.830 17.830 17.991 -0.161 RESID 131 (A): H 7.360 7.360 8.209 -0.849 RESID 132 (E): N 119.462 119.462 120.304 -0.842 RESID 132 (E): HA 3.888 3.888 4.048 -0.160 RESID 132 (E): C 179.243 179.243 178.768 0.475 RESID 132 (E): CA 59.539 59.539 59.358 0.182 RESID 132 (E): CB 29.539 29.539 29.628 -0.089 RESID 132 (E): H 7.673 7.673 8.176 -0.503 RESID 133 (I): N 123.218 123.218 121.102 2.116 RESID 133 (I): HA 2.780 2.780 3.675 -0.895 RESID 133 (I): C 177.421 177.421 178.233 -0.812 RESID 133 (I): CA 66.490 66.490 65.595 0.895 RESID 133 (I): CB 36.650 36.650 37.826 -1.176 RESID 133 (I): H 8.154 8.154 8.451 -0.297 RESID 134 (I): N 118.244 118.244 118.832 -0.588 RESID 134 (I): HA 3.540 3.540 3.590 -0.050 RESID 134 (I): C 179.385 179.385 178.544 0.841 RESID 134 (I): CA 63.280 63.280 64.526 -1.246 RESID 134 (I): CB 36.100 36.100 36.673 -0.573 RESID 134 (I): H 7.376 7.376 8.188 -0.812 RESID 135 (L): N 123.061 123.061 121.998 1.063 RESID 135 (L): HA 4.190 4.190 3.916 0.274 RESID 135 (L): C 179.858 179.858 178.512 1.346 RESID 135 (L): CA 58.190 58.190 58.633 -0.443 RESID 135 (L): CB 41.860 41.860 41.853 0.007 RESID 135 (L): H 8.036 8.036 7.959 0.077 RESID 136 (T): N 119.647 119.647 115.277 4.370 RESID 136 (T): HA 3.725 3.725 3.945 -0.220 RESID 136 (T): C 176.088 176.088 176.579 -0.491 RESID 136 (T): CA 58.601 58.601 67.218 -8.617 RESID 136 (T): CB 67.976 67.976 69.075 -1.099 RESID 136 (T): H 8.508 8.508 8.242 0.266 RESID 137 (L): N 123.182 123.182 121.482 1.700 RESID 137 (L): HA 3.740 3.740 3.937 -0.197 RESID 137 (L): C 178.341 178.341 178.896 -0.555 RESID 137 (L): CA 58.260 58.260 58.432 -0.172 RESID 137 (L): CB 41.550 41.550 41.297 0.253 RESID 137 (L): H 8.520 8.520 8.634 -0.114 RESID 138 (G): N 105.266 105.266 105.245 0.021 RESID 138 (G): C 176.973 176.973 175.776 1.197 RESID 138 (G): CA 47.351 47.351 46.729 0.622 RESID 138 (G): H 7.858 7.858 7.878 -0.020 RESID 139 (Q): N 123.485 123.485 122.239 1.246 RESID 139 (Q): C 177.891 177.891 178.367 -0.476 RESID 139 (Q): CA 58.601 58.601 58.630 -0.029 RESID 139 (Q): CB 28.133 28.133 28.567 -0.434 RESID 139 (Q): H 8.195 8.195 8.487 -0.292 RESID 140 (A): N 122.754 122.754 121.694 1.060 RESID 140 (A): HA 3.709 3.709 4.236 -0.527 RESID 140 (A): C 178.987 178.987 179.347 -0.360 RESID 140 (A): CA 55.780 55.780 54.716 1.064 RESID 140 (A): CB 17.410 17.410 18.233 -0.823 RESID 140 (A): H 8.530 8.530 8.659 -0.130 RESID 141 (F): N 116.275 116.275 120.970 -4.695 RESID 141 (F): HA 4.090 4.090 4.625 -0.535 RESID 141 (F): C 178.129 178.129 177.516 0.613 RESID 141 (F): CA 61.240 61.240 59.013 2.227 RESID 141 (F): CB 39.383 39.383 39.044 0.339 RESID 141 (F): H 7.920 7.920 8.306 -0.386 RESID 142 (E): N 119.967 119.967 119.510 0.457 RESID 142 (E): HA 4.227 4.227 3.552 0.675 RESID 142 (E): C 179.250 179.250 178.619 0.631 RESID 142 (E): CA 59.539 59.539 58.592 0.947 RESID 142 (E): CB 29.539 29.539 29.467 0.072 RESID 142 (E): H 7.713 7.713 8.290 -0.577 RESID 143 (V): N 120.189 120.189 120.587 -0.398 RESID 143 (V): HA 3.683 3.683 3.696 -0.013 RESID 143 (V): C 178.066 178.066 177.032 1.034 RESID 143 (V): CA 66.570 66.570 64.984 1.587 RESID 143 (V): CB 31.883 31.883 31.401 0.482 RESID 143 (V): H 8.608 8.608 7.833 0.775 RESID 144 (A): N 121.753 121.753 121.802 -0.049 RESID 144 (A): HA 4.000 4.000 4.068 -0.068 RESID 144 (A): C 180.776 180.776 178.833 1.943 RESID 144 (A): CA 55.780 55.780 54.425 1.355 RESID 144 (A): CB 18.770 18.770 18.828 -0.058 RESID 144 (A): H 8.399 8.399 7.469 0.930 RESID 145 (Y): N 119.962 119.962 118.144 1.818 RESID 145 (Y): HA 4.190 4.190 4.309 -0.119 RESID 145 (Y): C 177.645 177.645 175.451 2.194 RESID 145 (Y): CA 60.880 60.880 59.390 1.490 RESID 145 (Y): CB 37.980 37.980 38.681 -0.701 RESID 145 (Y): H 8.190 8.190 8.240 -0.050 N HA C CA CB H RESID 15 (I): ----- -0.162 0.186 0.368 1.448 ----- RESID 16 (A): 2.661 0.043 0.601 0.408 1.298 0.124 RESID 17 (Q): 1.359 -0.093 -0.869 -0.807 0.083 -0.791 RESID 18 (S): -0.759 -0.303 1.790 -0.397 -0.152 -0.518 RESID 19 (C): 0.884 -0.203 7.415 -0.221 -1.008 -0.180 RESID 20 (D): 2.249 ----- ----- -0.465 -1.590 -0.053 RESID 21 (Y): 1.440 0.033 1.741 0.684 -0.285 0.083 RESID 22 (K): 0.228 -0.043 0.280 0.680 0.623 -0.053 RESID 23 (A): -4.247 -0.111 -1.074 1.300 -1.043 0.064 RESID 24 (A): -0.150 0.525 0.782 0.625 -0.229 -0.134 RESID 25 (Y): -2.519 0.698 ----- -4.091 1.579 -0.419 RESID 26 (L): -1.634 -0.346 -0.962 0.459 -2.123 0.370 RESID 27 (G): 0.916 ----- 4.582 -1.740 ----- -2.064 RESID 28 (S): -2.612 0.396 ----- -1.286 -0.828 -0.420 RESID 29 (M): -1.408 0.024 0.108 -0.214 0.187 -0.090 RESID 30 (L): 7.260 -0.910 -0.296 2.088 1.264 0.417 RESID 31 (I): 3.177 0.113 -0.721 -1.375 1.070 0.145 RESID 32 (K): ----- -0.155 -0.573 0.024 0.202 ----- RESID 33 (E): -0.992 0.136 -1.118 -0.378 1.179 -0.330 RESID 34 (L): 1.298 -0.343 -0.116 0.335 -0.583 0.013 RESID 35 (R): 4.397 0.083 0.120 -0.026 -0.601 -0.037 RESID 36 (G): -7.195 ----- ----- 0.223 ----- -1.299 RESID 37 (T): ----- -0.042 0.714 1.544 0.219 ----- RESID 38 (E): -0.128 0.184 1.274 0.395 0.703 0.100 RESID 39 (S): 1.930 ----- -0.558 1.020 ----- -0.244 RESID 40 (T): ----- 0.173 -0.842 0.924 -0.430 ----- RESID 41 (Q): 0.349 -0.370 0.246 1.900 -0.233 -0.191 RESID 42 (D): -1.078 -0.003 -0.323 -0.222 1.259 -0.247 RESID 43 (A): -1.385 -0.196 0.143 0.329 0.973 -0.433 RESID 44 (C): -2.920 -0.144 -0.380 2.340 1.208 -0.446 RESID 45 (A): -2.272 0.062 -5.333 0.073 -0.243 -0.847 RESID 46 (K): 0.048 0.053 0.957 ----- ----- -0.006 RESID 47 (M): -0.295 0.109 1.473 -1.404 -1.653 0.448 RESID 48 (R): 0.036 -0.063 1.043 2.164 1.047 -0.099 RESID 49 (A): 0.872 -0.375 0.491 0.231 -0.870 -0.459 RESID 50 (N): -2.648 -0.014 -0.437 0.466 0.946 -0.670 RESID 51 (C): -1.573 0.289 -1.100 -0.356 1.319 -0.539 RESID 52 (Q): -2.009 0.232 ----- -1.489 0.781 -0.335 RESID 53 (K): -0.490 ----- ----- -1.121 0.921 -0.460 RESID 55 (T): ----- 0.134 ----- -1.300 -0.666 ----- RESID 56 (E): -0.685 0.130 -0.241 -0.825 1.760 -0.354 RESID 57 (Q): 0.066 -0.041 0.626 -0.521 -0.017 0.084 RESID 58 (M): 0.682 0.112 -1.247 -1.512 -0.962 0.466 RESID 59 (K): 1.566 0.206 -0.212 -0.946 0.471 -0.246 RESID 60 (K): 2.033 -0.140 2.172 0.521 -1.677 0.374 RESID 61 (V): 0.265 -0.280 0.273 2.080 -1.617 -0.614 RESID 62 (P): ----- -0.011 0.262 0.355 -0.815 ----- RESID 63 (T): -0.336 0.118 0.662 0.020 -0.585 -0.247 RESID 64 (I): 0.542 ----- ----- -0.928 0.698 0.655 RESID 65 (I): ----- 0.629 0.856 -0.994 1.001 ----- RESID 66 (L): -19.572 -0.074 -0.756 -0.387 1.464 0.338 RESID 67 (S): 0.323 0.348 1.398 0.056 0.684 0.281 RESID 68 (V): 2.775 0.257 0.555 1.718 0.329 0.234 RESID 69 (S): -1.788 0.002 -1.611 0.807 2.136 0.078 RESID 70 (A): -9.982 -0.052 -0.490 -0.256 -0.256 0.023 RESID 71 (K): -3.092 -0.179 0.867 1.664 0.162 0.274 RESID 72 (G): 1.922 ----- ----- 0.153 ----- -0.003 RESID 73 (V): 3.049 -0.147 ----- 0.931 0.276 0.656 RESID 74 (K): 0.416 1.072 ----- -0.133 0.725 0.597 RESID 75 (F): 1.123 0.092 ----- -2.499 -1.939 -0.197 RESID 76 (I): 1.665 0.325 1.531 -0.738 -0.967 0.414 RESID 77 (D): 2.264 -0.325 1.871 2.942 0.897 0.221 RESID 78 (A): -0.595 -0.223 -0.222 1.017 0.034 -0.112 RESID 79 (T): -1.209 0.088 -0.564 -2.120 0.338 -0.024 RESID 80 (N): 1.069 -0.104 ----- 0.777 0.361 -0.090 RESID 81 (K): -2.498 ----- -0.901 0.287 -1.496 -0.536 RESID 82 (N): 0.433 -0.030 0.448 0.459 -1.007 0.390 RESID 83 (I): 6.104 -0.416 0.842 2.518 0.232 0.380 RESID 84 (I): 1.925 -0.261 -0.332 1.923 0.716 0.754 RESID 85 (A): 1.647 ----- -0.738 -0.484 ----- -1.185 RESID 87 (H): ----- 0.189 1.684 ----- 2.771 ----- RESID 88 (E): 5.935 0.167 1.606 -0.046 -0.175 0.328 RESID 89 (I): 0.579 0.155 -1.711 -2.561 0.627 -0.724 RESID 90 (R): 1.021 -0.263 0.579 -0.378 -0.476 -0.555 RESID 91 (N): 0.636 0.474 -0.713 -1.550 -0.001 0.314 RESID 92 (I): 0.858 1.506 -0.652 -0.715 2.432 -0.169 RESID 93 (S): -2.292 0.555 6.368 -3.454 2.836 1.250 RESID 94 (C): -3.717 -0.764 0.877 1.599 -4.513 1.098 RESID 95 (A): -1.341 -0.239 2.796 1.051 -2.108 -0.055 RESID 96 (A): -1.162 -0.066 0.903 0.935 0.636 0.438 RESID 97 (Q): -3.304 0.335 1.049 0.894 1.558 0.050 RESID 98 (D): 3.452 ----- -0.559 0.238 0.284 -0.030 RESID 99 (P): ----- -0.164 1.020 -0.145 0.205 ----- RESID 100 (E): -3.115 0.088 0.746 -1.459 2.054 -0.133 RESID 101 (D): 0.216 -0.351 -1.521 0.625 -0.289 -0.488 RESID 102 (L): 3.491 0.150 -1.009 0.186 0.653 0.746 RESID 103 (S): 0.105 0.009 -0.497 0.248 0.239 -0.333 RESID 104 (T): 4.640 0.852 7.664 -0.135 -0.114 0.886 RESID 105 (F): -0.863 0.507 6.960 -0.113 -0.081 0.519 RESID 106 (A): -5.125 ----- 0.295 ----- ----- -0.338 RESID 107 (Y): -9.925 -0.436 7.282 2.520 -0.576 -0.827 RESID 108 (I): -0.688 0.795 0.189 -1.393 -0.428 0.630 RESID 109 (T): -0.400 1.103 0.909 -1.513 ----- 1.292 RESID 110 (K): 1.640 0.061 0.463 -0.435 1.262 -0.459 RESID 111 (D): 3.535 -0.125 -0.840 1.498 0.627 0.587 RESID 112 (L): 3.789 -0.016 1.003 0.165 0.009 0.030 RESID 113 (K): -0.159 0.037 1.074 -0.000 -0.074 -0.006 RESID 114 (S): 1.150 ----- ----- 1.201 -1.004 0.027 RESID 115 (N): ----- -0.269 -0.743 0.884 -0.507 ----- RESID 116 (H): -2.069 0.621 -1.326 -1.405 2.881 -0.137 RESID 117 (H): -5.435 1.019 -0.620 -1.000 4.706 0.048 RESID 118 (Y): -4.413 0.351 -1.637 -2.126 1.901 0.891 RESID 119 (C): -0.632 0.411 7.569 0.058 0.590 0.247 RESID 120 (H): -18.284 0.299 7.843 -0.526 1.861 -0.199 RESID 121 (V): -2.206 0.290 0.695 1.501 -0.019 -0.489 RESID 122 (F): -3.338 0.166 0.386 1.233 1.679 0.059 RESID 123 (T): -0.623 0.690 0.859 2.319 1.004 -0.049 RESID 124 (A): 2.780 -0.128 0.509 0.062 -0.211 1.018 RESID 125 (F): -2.852 -0.213 -0.810 1.662 -1.486 -0.194 RESID 126 (D): -3.268 -0.077 0.408 0.148 0.636 -0.276 RESID 127 (V): -3.243 0.071 -0.177 -1.333 -0.371 -0.275 RESID 128 (N): 0.743 0.004 0.784 0.103 0.089 -0.239 RESID 129 (L): 1.443 0.273 -0.500 0.394 1.355 0.193 RESID 130 (A): -2.091 -0.628 -1.020 0.311 0.832 -1.101 RESID 131 (A): -2.741 -0.282 0.133 1.204 -0.161 -0.849 RESID 132 (E): -0.842 -0.160 0.475 0.182 -0.089 -0.503 RESID 133 (I): 2.116 -0.895 -0.812 0.895 -1.176 -0.297 RESID 134 (I): -0.588 -0.050 0.841 -1.246 -0.573 -0.812 RESID 135 (L): 1.063 0.274 1.346 -0.443 0.007 0.077 RESID 136 (T): 4.370 -0.220 -0.491 -8.617 -1.099 0.266 RESID 137 (L): 1.700 -0.197 -0.555 -0.172 0.253 -0.114 RESID 138 (G): 0.021 ----- 1.197 0.622 ----- -0.020 RESID 139 (Q): 1.246 ----- -0.476 -0.029 -0.434 -0.292 RESID 140 (A): 1.060 -0.527 -0.360 1.064 -0.823 -0.130 RESID 141 (F): -4.695 -0.535 0.613 2.227 0.339 -0.386 RESID 142 (E): 0.457 0.675 0.631 0.947 0.072 -0.577 RESID 143 (V): -0.398 -0.013 1.034 1.587 0.482 0.775 RESID 144 (A): -0.049 -0.068 1.943 1.355 -0.058 0.930 RESID 145 (Y): 1.818 -0.119 2.194 1.490 -0.701 -0.050 DATA CS_STAT_INFO N RMS: 3.662 ppm Count: 120 Average Difference: 0.472 +/- 3.647 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 121 Average Difference: -0.044 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 2.127 ppm Count: 116 Average Difference: -0.611 +/- 2.046 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 127 Average Difference: -0.092 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 121 Average Difference: -0.187 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 120 Average Difference: 0.044 +/- 0.524 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 123.068 -2.290 RESID 13 (K): C 176.476 176.476 174.892 1.584 RESID 13 (K): CA 58.601 58.601 55.687 2.914 RESID 13 (K): CB 32.820 32.820 34.327 -1.507 RESID 13 (K): H 7.984 7.984 7.930 0.054 RESID 15 (I): HA 3.820 3.820 3.857 -0.037 RESID 15 (I): C 176.376 176.376 176.863 -0.487 RESID 15 (I): CA 63.570 63.570 62.889 0.681 RESID 15 (I): CB 39.380 39.380 37.782 1.598 RESID 16 (A): N 121.364 121.364 119.940 1.424 RESID 16 (A): HA 4.438 4.438 4.404 0.034 RESID 16 (A): C 177.494 177.494 177.567 -0.073 RESID 16 (A): CA 52.976 52.976 52.993 -0.017 RESID 16 (A): CB 20.333 20.333 19.146 1.187 RESID 16 (A): H 8.081 8.081 7.850 0.231 RESID 17 (Q): N 118.109 118.109 116.640 1.469 RESID 17 (Q): HA 4.573 4.573 4.460 0.113 RESID 17 (Q): C 173.632 173.632 174.788 -1.156 RESID 17 (Q): CA 54.851 54.851 55.151 -0.300 RESID 17 (Q): CB 30.477 30.477 30.605 -0.128 RESID 17 (Q): H 7.550 7.550 7.474 0.076 RESID 18 (S): N 112.384 112.384 115.083 -2.699 RESID 18 (S): HA 4.388 4.388 5.006 -0.618 RESID 18 (S): C 173.780 173.780 172.642 1.138 RESID 18 (S): CA 57.664 57.664 57.086 0.578 RESID 18 (S): CB 65.164 65.164 65.267 -0.103 RESID 18 (S): H 7.666 7.666 7.985 -0.319 RESID 19 (C): N 120.116 120.116 123.813 -3.697 RESID 19 (C): HA 4.330 4.330 4.359 -0.029 RESID 19 (C): C 180.387 180.387 173.706 6.681 RESID 19 (C): CA 58.601 58.601 59.306 -0.704 RESID 19 (C): CB 30.008 30.008 28.700 1.308 RESID 19 (C): H 8.835 8.835 8.822 0.013 RESID 20 (D): N 124.416 124.416 125.028 -0.612 RESID 20 (D): CA 52.976 52.976 53.562 -0.586 RESID 20 (D): CB 42.195 42.195 43.558 -1.363 RESID 20 (D): H 7.847 7.847 8.404 -0.557 RESID 21 (Y): N 121.296 121.296 122.114 -0.818 RESID 21 (Y): HA 4.730 4.730 4.726 0.004 RESID 21 (Y): C 175.793 175.793 174.498 1.295 RESID 21 (Y): CA 57.200 57.200 56.718 0.482 RESID 21 (Y): CB 43.240 43.240 43.479 -0.239 RESID 21 (Y): H 9.070 9.070 8.767 0.303 RESID 22 (K): N 122.820 122.820 121.900 0.920 RESID 22 (K): HA 5.192 5.192 5.203 -0.011 RESID 22 (K): C 175.793 175.793 175.452 0.341 RESID 22 (K): CA 56.258 56.258 55.480 0.778 RESID 22 (K): CB 33.758 33.758 33.589 0.169 RESID 22 (K): H 8.711 8.711 8.625 0.086 RESID 23 (A): N 123.073 123.073 126.712 -3.639 RESID 23 (A): HA 4.730 4.730 4.953 -0.223 RESID 23 (A): C 174.515 174.515 175.477 -0.962 RESID 23 (A): CA 51.570 51.570 50.909 0.661 RESID 23 (A): CB 21.628 21.628 23.350 -1.722 RESID 23 (A): H 8.727 8.727 8.788 -0.061 RESID 24 (A): N 122.486 122.486 126.940 -4.454 RESID 24 (A): HA 5.181 5.181 4.775 0.406 RESID 24 (A): C 176.835 176.835 176.430 0.405 RESID 24 (A): CA 51.570 51.570 51.472 0.098 RESID 24 (A): CB 20.120 20.120 20.064 0.056 RESID 24 (A): H 8.675 8.675 8.897 -0.222 RESID 25 (Y): N 122.698 122.698 125.261 -2.563 RESID 25 (Y): HA 5.010 5.010 4.384 0.626 RESID 25 (Y): CA 54.340 54.340 56.638 -2.297 RESID 25 (Y): CB 39.850 39.850 37.482 2.368 RESID 25 (Y): H 8.270 8.270 8.343 -0.073 RESID 26 (L): N 127.997 127.997 129.159 -1.162 RESID 26 (L): HA 3.920 3.920 4.206 -0.286 RESID 26 (L): C 175.983 175.983 176.923 -0.940 RESID 26 (L): CA 56.726 56.726 56.355 0.372 RESID 26 (L): CB 41.070 41.070 43.257 -2.187 RESID 26 (L): H 8.700 8.700 8.498 0.202 RESID 27 (G): N 102.901 102.901 102.041 0.860 RESID 27 (G): C 176.219 176.219 171.855 4.364 RESID 27 (G): CA 43.601 43.601 45.018 -1.417 RESID 27 (G): H 5.891 5.891 8.258 -2.367 RESID 28 (S): N 111.551 111.551 114.669 -3.118 RESID 28 (S): HA 5.785 5.785 5.445 0.340 RESID 28 (S): CA 56.258 56.258 57.392 -1.134 RESID 28 (S): CB 65.632 65.632 66.746 -1.114 RESID 28 (S): H 7.981 7.981 8.347 -0.366 RESID 29 (M): N 119.493 119.493 121.606 -2.113 RESID 29 (M): HA 4.725 4.725 4.575 0.150 RESID 29 (M): C 174.143 174.143 174.474 -0.331 RESID 29 (M): CA 54.036 54.036 54.370 -0.334 RESID 29 (M): CB 37.268 37.268 36.609 0.659 RESID 29 (M): H 8.704 8.704 8.800 -0.096 RESID 30 (L): N 128.150 128.150 125.526 2.624 RESID 30 (L): HA 3.785 3.785 4.384 -0.599 RESID 30 (L): C 175.857 175.857 175.852 0.005 RESID 30 (L): CA 56.250 56.250 55.041 1.209 RESID 30 (L): CB 42.660 42.660 42.243 0.417 RESID 30 (L): H 8.630 8.630 8.459 0.171 RESID 31 (I): N 127.723 127.723 128.762 -1.039 RESID 31 (I): HA 4.190 4.190 4.349 -0.159 RESID 31 (I): C 174.881 174.881 175.364 -0.483 RESID 31 (I): CA 57.660 57.660 59.174 -1.514 RESID 31 (I): CB 37.110 37.110 36.477 0.633 RESID 31 (I): H 8.560 8.560 8.778 -0.218 RESID 32 (K): HA 4.055 4.055 4.334 -0.279 RESID 32 (K): C 176.272 176.272 177.665 -1.393 RESID 32 (K): CA 58.601 58.601 59.166 -0.565 RESID 32 (K): CB 32.820 32.820 32.709 0.111 RESID 33 (E): N 118.638 118.638 120.798 -2.160 RESID 33 (E): HA 4.388 4.388 4.309 0.079 RESID 33 (E): C 173.962 173.962 175.717 -1.755 RESID 33 (E): CA 54.851 54.851 55.805 -0.954 RESID 33 (E): CB 30.945 30.945 28.152 2.793 RESID 33 (E): H 7.723 7.723 8.443 -0.720 RESID 34 (L): N 126.535 126.535 120.254 6.281 RESID 34 (L): HA 3.945 3.945 4.598 -0.653 RESID 34 (L): C 176.870 176.870 175.623 1.247 RESID 34 (L): CA 54.850 54.850 53.912 0.938 RESID 34 (L): CB 41.720 41.720 42.784 -1.064 RESID 34 (L): H 8.446 8.446 7.936 0.510 RESID 35 (R): N 128.447 128.447 123.092 5.355 RESID 35 (R): HA 4.555 4.555 4.551 0.004 RESID 35 (R): C 176.110 176.110 175.631 0.479 RESID 35 (R): CA 54.851 54.851 55.322 -0.471 RESID 35 (R): CB 30.477 30.477 31.454 -0.977 RESID 35 (R): H 8.680 8.680 8.408 0.272 RESID 36 (G): N 107.406 107.406 113.076 -5.670 RESID 36 (G): CA 45.906 45.906 44.777 1.129 RESID 36 (G): H 7.182 7.182 8.432 -1.250 RESID 37 (T): HA 4.060 4.060 4.081 -0.021 RESID 37 (T): C 176.634 176.634 175.926 0.708 RESID 37 (T): CA 65.632 65.632 63.244 2.388 RESID 37 (T): CB 68.445 68.445 68.870 -0.425 RESID 38 (E): N 122.251 122.251 121.215 1.036 RESID 38 (E): HA 4.126 4.126 3.889 0.237 RESID 38 (E): C 179.981 179.981 178.255 1.726 RESID 38 (E): CA 60.008 60.008 60.217 -0.209 RESID 38 (E): CB 29.539 29.539 29.318 0.221 RESID 38 (E): H 8.450 8.450 8.928 -0.478 RESID 39 (S): N 115.966 115.966 112.919 3.047 RESID 39 (S): C 175.991 175.991 176.432 -0.441 RESID 39 (S): CA 62.820 62.820 61.841 0.979 RESID 39 (S): H 7.522 7.522 7.785 -0.263 RESID 40 (T): HA 4.049 4.049 3.904 0.145 RESID 40 (T): C 175.972 175.972 176.672 -0.700 RESID 40 (T): CA 66.101 66.101 65.213 0.887 RESID 40 (T): CB 67.976 67.976 68.357 -0.381 RESID 41 (Q): N 120.354 120.354 120.986 -0.632 RESID 41 (Q): HA 3.759 3.759 4.070 -0.311 RESID 41 (Q): C 178.483 178.483 178.477 0.006 RESID 41 (Q): CA 60.476 60.476 59.867 0.609 RESID 41 (Q): CB 28.133 28.133 28.259 -0.126 RESID 41 (Q): H 8.271 8.271 8.259 0.012 RESID 42 (D): N 120.757 120.757 120.810 -0.053 RESID 42 (D): HA 4.359 4.359 4.471 -0.112 RESID 42 (D): C 177.480 177.480 178.085 -0.605 RESID 42 (D): CA 57.664 57.664 57.023 0.641 RESID 42 (D): CB 42.195 42.195 40.901 1.294 RESID 42 (D): H 7.954 7.954 8.156 -0.202 RESID 43 (A): N 120.587 120.587 122.046 -1.459 RESID 43 (A): HA 3.990 3.990 4.162 -0.172 RESID 43 (A): C 179.767 179.767 180.229 -0.462 RESID 43 (A): CA 55.320 55.320 54.894 0.426 RESID 43 (A): CB 19.230 19.230 18.281 0.949 RESID 43 (A): H 7.842 7.842 8.207 -0.365 RESID 44 (C): N 115.428 115.428 117.955 -2.527 RESID 44 (C): HA 3.895 3.895 3.974 -0.079 RESID 44 (C): C 176.076 176.076 176.741 -0.665 RESID 44 (C): CA 64.695 64.695 64.047 0.648 RESID 44 (C): CB 27.664 27.664 27.504 0.160 RESID 44 (C): H 7.900 7.900 8.383 -0.483 RESID 45 (A): N 120.487 120.487 122.035 -1.548 RESID 45 (A): HA 4.000 4.000 3.910 0.090 RESID 45 (A): C 173.506 173.506 178.972 -5.466 RESID 45 (A): CA 55.320 55.320 55.464 -0.144 RESID 45 (A): CB 17.940 17.940 17.987 -0.047 RESID 45 (A): H 7.250 7.250 8.087 -0.837 RESID 46 (K): N 119.267 119.267 119.235 0.032 RESID 46 (K): HA 3.947 3.947 3.948 -0.001 RESID 46 (K): C 179.561 179.561 178.777 0.784 RESID 46 (K): H 8.102 8.102 8.241 -0.139 RESID 47 (M): N 118.009 118.009 118.341 -0.332 RESID 47 (M): HA 4.214 4.214 4.100 0.114 RESID 47 (M): C 179.526 179.526 178.067 1.459 RESID 47 (M): CA 57.195 57.195 58.595 -1.400 RESID 47 (M): CB 30.945 30.945 32.506 -1.561 RESID 47 (M): H 8.585 8.585 7.796 0.789 RESID 48 (R): N 119.962 119.962 119.860 0.102 RESID 48 (R): HA 3.856 3.856 3.940 -0.084 RESID 48 (R): C 178.875 178.875 178.474 0.401 RESID 48 (R): CA 60.945 60.945 59.635 1.310 RESID 48 (R): CB 30.477 30.477 29.988 0.489 RESID 48 (R): H 8.190 8.190 8.431 -0.241 RESID 49 (A): N 120.640 120.640 120.198 0.442 RESID 49 (A): HA 3.743 3.743 4.163 -0.420 RESID 49 (A): C 180.169 180.169 179.261 0.908 RESID 49 (A): CA 54.851 54.851 54.564 0.287 RESID 49 (A): CB 17.821 17.821 18.252 -0.431 RESID 49 (A): H 7.671 7.671 8.417 -0.746 RESID 50 (N): N 116.063 116.063 116.890 -0.827 RESID 50 (N): HA 4.474 4.474 4.533 -0.059 RESID 50 (N): C 177.084 177.084 177.335 -0.251 RESID 50 (N): CA 55.789 55.789 55.898 -0.109 RESID 50 (N): CB 38.914 38.914 39.177 -0.263 RESID 50 (N): H 7.893 7.893 8.133 -0.240 RESID 51 (C): N 116.884 116.884 118.495 -1.611 RESID 51 (C): HA 4.306 4.306 4.396 -0.090 RESID 51 (C): C 175.002 175.002 175.947 -0.945 RESID 51 (C): CA 61.414 61.414 60.587 0.827 RESID 51 (C): CB 27.664 27.664 28.367 -0.703 RESID 51 (C): H 7.770 7.770 8.515 -0.745 RESID 52 (Q): N 117.831 117.831 121.675 -3.844 RESID 52 (Q): HA 4.228 4.228 4.045 0.183 RESID 52 (Q): CA 56.726 56.726 58.647 -1.921 RESID 52 (Q): CB 29.070 29.070 27.953 1.117 RESID 52 (Q): H 7.796 7.796 7.972 -0.176 RESID 53 (K): N 118.841 118.841 116.667 2.174 RESID 53 (K): CA 57.195 57.195 56.898 0.297 RESID 53 (K): CB 33.289 33.289 32.740 0.549 RESID 53 (K): H 7.686 7.686 7.733 -0.047 RESID 55 (T): HA 4.304 4.304 3.896 0.408 RESID 55 (T): CA 63.757 63.757 66.127 -2.370 RESID 55 (T): CB 68.914 68.914 68.508 0.406 RESID 56 (E): N 120.861 120.861 120.101 0.760 RESID 56 (E): HA 4.147 4.147 4.124 0.023 RESID 56 (E): C 177.656 177.656 178.210 -0.554 RESID 56 (E): CA 58.133 58.133 58.530 -0.397 RESID 56 (E): CB 30.008 30.008 29.670 0.338 RESID 56 (E): H 8.311 8.311 7.598 0.713 RESID 57 (Q): N 118.397 118.397 119.160 -0.763 RESID 57 (Q): HA 4.142 4.142 4.134 0.008 RESID 57 (Q): C 177.275 177.275 178.340 -1.065 RESID 57 (Q): CA 57.664 57.664 57.857 -0.193 RESID 57 (Q): CB 29.070 29.070 29.130 -0.060 RESID 57 (Q): H 7.899 7.899 7.752 0.147 RESID 58 (M): N 118.897 118.897 115.732 3.165 RESID 58 (M): HA 4.350 4.350 4.349 0.001 RESID 58 (M): C 177.172 177.172 176.105 1.067 RESID 58 (M): CA 56.726 56.726 56.729 -0.003 RESID 58 (M): CB 32.196 32.196 32.819 -0.623 RESID 58 (M): H 8.036 8.036 8.003 0.033 RESID 59 (K): N 119.779 119.779 119.466 0.313 RESID 59 (K): HA 4.231 4.231 4.116 0.115 RESID 59 (K): C 176.676 176.676 175.678 0.998 RESID 59 (K): CA 57.195 57.195 57.015 0.180 RESID 59 (K): CB 32.820 32.820 30.282 2.538 RESID 59 (K): H 7.901 7.901 7.555 0.346 RESID 60 (K): N 119.993 119.993 118.564 1.429 RESID 60 (K): HA 4.335 4.335 3.893 0.442 RESID 60 (K): C 176.336 176.336 174.813 1.523 RESID 60 (K): CA 56.258 56.258 56.950 -0.693 RESID 60 (K): CB 32.820 32.820 32.858 -0.038 RESID 60 (K): H 7.877 7.877 7.869 0.008 RESID 61 (V): N 122.649 122.649 121.389 1.260 RESID 61 (V): HA 4.380 4.380 4.618 -0.238 RESID 61 (V): C 174.210 174.210 173.950 0.260 RESID 61 (V): CA 60.000 60.000 59.896 0.104 RESID 61 (V): CB 32.350 32.350 32.707 -0.357 RESID 61 (V): H 7.708 7.708 8.409 -0.701 RESID 62 (P): HA 4.663 4.663 4.722 -0.059 RESID 62 (P): C 176.656 176.656 175.702 0.954 RESID 62 (P): CA 62.820 62.820 62.426 0.394 RESID 62 (P): CB 31.883 31.883 33.547 -1.664 RESID 63 (T): N 117.155 117.155 115.399 1.756 RESID 63 (T): HA 4.830 4.830 4.682 0.148 RESID 63 (T): C 174.682 174.682 173.463 1.219 RESID 63 (T): CA 62.820 62.820 61.926 0.894 RESID 63 (T): CB 69.382 69.382 69.746 -0.364 RESID 63 (T): H 8.303 8.303 8.490 -0.187 RESID 64 (I): N 121.004 121.004 125.774 -4.770 RESID 64 (I): CA 58.600 58.600 58.190 0.410 RESID 64 (I): CB 42.690 42.690 41.345 1.345 RESID 64 (I): H 9.348 9.348 8.968 0.380 RESID 65 (I): HA 4.740 4.740 4.124 0.616 RESID 65 (I): C 175.378 175.378 174.767 0.611 RESID 65 (I): CA 60.080 60.080 61.084 -1.004 RESID 65 (I): CB 38.750 38.750 38.111 0.639 RESID 66 (L): N 110.343 110.343 129.971 -19.628 RESID 66 (L): HA 4.850 4.850 4.895 -0.045 RESID 66 (L): C 174.982 174.982 175.574 -0.592 RESID 66 (L): CA 53.910 53.910 54.461 -0.551 RESID 66 (L): CB 44.230 44.230 42.807 1.423 RESID 66 (L): H 9.610 9.610 9.330 0.280 RESID 67 (S): N 120.990 120.990 120.180 0.810 RESID 67 (S): HA 5.405 5.405 4.890 0.515 RESID 67 (S): C 174.405 174.405 172.877 1.528 RESID 67 (S): CA 57.195 57.195 56.720 0.475 RESID 67 (S): CB 64.695 64.695 63.796 0.899 RESID 67 (S): H 9.260 9.260 8.874 0.386 RESID 68 (V): N 128.176 128.176 125.701 2.475 RESID 68 (V): HA 4.493 4.493 4.305 0.188 RESID 68 (V): C 173.891 173.891 173.298 0.593 RESID 68 (V): CA 62.350 62.350 60.305 2.045 RESID 68 (V): CB 33.750 33.750 33.867 -0.117 RESID 68 (V): H 9.225 9.225 8.754 0.471 RESID 69 (S): N 121.697 121.697 122.872 -1.175 RESID 69 (S): HA 4.837 4.837 5.047 -0.210 RESID 69 (S): C 173.188 173.188 174.678 -1.490 RESID 69 (S): CA 57.195 57.195 55.946 1.249 RESID 69 (S): CB 67.976 67.976 65.591 2.385 RESID 69 (S): H 8.869 8.869 8.858 0.011 RESID 70 (A): N 118.689 118.689 128.363 -9.674 RESID 70 (A): HA 4.150 4.150 4.229 -0.079 RESID 70 (A): C 176.714 176.714 176.953 -0.239 RESID 70 (A): CA 53.910 53.910 54.005 -0.095 RESID 70 (A): CB 18.600 18.600 18.953 -0.353 RESID 70 (A): H 8.810 8.810 8.424 0.386 RESID 71 (K): N 112.633 112.633 116.152 -3.519 RESID 71 (K): HA 4.275 4.275 4.457 -0.182 RESID 71 (K): C 177.033 177.033 175.779 1.254 RESID 71 (K): CA 57.195 57.195 55.478 1.717 RESID 71 (K): CB 33.289 33.289 33.001 0.288 RESID 71 (K): H 7.830 7.830 8.100 -0.270 RESID 72 (G): N 108.432 108.432 107.376 1.056 RESID 72 (G): CA 45.476 45.476 45.444 0.032 RESID 72 (G): H 7.685 7.685 7.785 -0.100 RESID 73 (V): N 120.414 120.414 121.002 -0.588 RESID 73 (V): HA 5.000 5.000 4.728 0.272 RESID 73 (V): CA 60.470 60.470 60.890 -0.420 RESID 73 (V): CB 35.630 35.630 35.981 -0.351 RESID 73 (V): H 8.620 8.620 8.246 0.374 RESID 74 (K): N 125.257 125.257 125.453 -0.196 RESID 74 (K): HA 5.016 5.016 4.643 0.373 RESID 74 (K): CA 54.383 54.383 54.444 -0.061 RESID 74 (K): CB 36.570 36.570 35.898 0.672 RESID 74 (K): H 8.783 8.783 8.800 -0.017 RESID 75 (F): N 119.414 119.414 117.821 1.593 RESID 75 (F): HA 5.700 5.700 5.229 0.471 RESID 75 (F): CA 53.920 53.920 56.836 -2.916 RESID 75 (F): CB 40.610 40.610 41.935 -1.325 RESID 75 (F): H 8.432 8.432 9.042 -0.610 RESID 76 (I): N 121.430 121.430 120.832 0.598 RESID 76 (I): HA 4.840 4.840 4.584 0.256 RESID 76 (I): C 175.249 175.249 174.233 1.016 RESID 76 (I): CA 59.070 59.070 59.587 -0.516 RESID 76 (I): CB 41.220 41.220 41.309 -0.089 RESID 76 (I): H 8.960 8.960 8.393 0.567 RESID 77 (D): N 125.744 125.744 123.425 2.319 RESID 77 (D): HA 4.563 4.563 4.880 -0.317 RESID 77 (D): C 177.569 177.569 175.678 1.891 RESID 77 (D): CA 55.789 55.789 52.796 2.993 RESID 77 (D): CB 43.601 43.601 43.160 0.441 RESID 77 (D): H 8.750 8.750 8.315 0.435 RESID 78 (A): N 128.632 128.632 128.583 0.049 RESID 78 (A): HA 3.970 3.970 4.331 -0.361 RESID 78 (A): C 178.052 178.052 178.173 -0.121 RESID 78 (A): CA 54.830 54.830 54.031 0.799 RESID 78 (A): CB 18.793 18.793 18.561 0.231 RESID 78 (A): H 8.700 8.700 8.773 -0.073 RESID 79 (T): N 113.087 113.087 113.721 -0.634 RESID 79 (T): HA 4.194 4.194 4.241 -0.047 RESID 79 (T): C 175.587 175.587 175.828 -0.241 RESID 79 (T): CA 64.695 64.695 64.876 -0.181 RESID 79 (T): CB 69.382 69.382 69.654 -0.272 RESID 79 (T): H 8.779 8.779 8.287 0.492 RESID 80 (N): N 118.434 118.434 117.021 1.413 RESID 80 (N): HA 4.737 4.737 4.796 -0.059 RESID 80 (N): CA 53.445 53.445 53.096 0.349 RESID 80 (N): CB 39.383 39.383 39.656 -0.273 RESID 80 (N): H 8.584 8.584 8.114 0.470 RESID 81 (K): N 112.429 112.429 116.636 -4.207 RESID 81 (K): C 174.909 174.909 175.151 -0.242 RESID 81 (K): CA 57.664 57.664 57.681 -0.017 RESID 81 (K): CB 28.602 28.602 30.659 -2.057 RESID 81 (K): H 7.966 7.966 8.313 -0.347 RESID 82 (N): N 116.806 116.806 115.109 1.697 RESID 82 (N): HA 4.590 4.590 4.806 -0.216 RESID 82 (N): C 174.999 174.999 174.068 0.931 RESID 82 (N): CA 52.976 52.976 51.510 1.466 RESID 82 (N): CB 38.445 38.445 40.628 -2.183 RESID 82 (N): H 8.455 8.455 7.701 0.754 RESID 83 (I): N 122.447 122.447 120.654 1.793 RESID 83 (I): HA 4.030 4.030 4.178 -0.148 RESID 83 (I): C 176.572 176.572 176.088 0.484 RESID 83 (I): CA 62.350 62.350 61.284 1.066 RESID 83 (I): CB 37.970 37.970 37.199 0.771 RESID 83 (I): H 8.650 8.650 8.513 0.137 RESID 84 (I): N 129.339 129.339 126.520 2.819 RESID 84 (I): HA 3.920 3.920 4.151 -0.231 RESID 84 (I): C 175.873 175.873 176.174 -0.301 RESID 84 (I): CA 62.810 62.810 61.110 1.700 RESID 84 (I): CB 38.840 38.840 37.737 1.103 RESID 84 (I): H 8.930 8.930 8.127 0.803 RESID 85 (A): N 118.867 118.867 119.552 -0.685 RESID 85 (A): C 174.100 174.100 175.047 -0.947 RESID 85 (A): CA 51.570 51.570 52.409 -0.839 RESID 85 (A): H 7.048 7.048 8.122 -1.074 RESID 87 (H): HA 5.154 5.154 4.822 0.332 RESID 87 (H): C 174.986 174.986 173.773 1.213 RESID 87 (H): CB 34.350 34.350 34.250 0.100 RESID 88 (E): N 125.372 125.372 122.313 3.059 RESID 88 (E): HA 4.521 4.521 4.189 0.332 RESID 88 (E): C 179.047 179.047 177.651 1.396 RESID 88 (E): CA 56.726 56.726 56.822 -0.096 RESID 88 (E): CB 30.477 30.477 30.102 0.375 RESID 88 (E): H 9.106 9.106 8.811 0.295 RESID 89 (I): N 124.132 124.132 123.135 0.997 RESID 89 (I): HA 4.019 4.019 3.784 0.235 RESID 89 (I): C 176.095 176.095 177.381 -1.286 RESID 89 (I): CA 62.351 62.351 64.835 -2.484 RESID 89 (I): CB 38.914 38.914 37.939 0.975 RESID 89 (I): H 8.055 8.055 8.971 -0.916 RESID 90 (R): N 116.949 116.949 115.571 1.378 RESID 90 (R): HA 4.338 4.338 4.275 0.063 RESID 90 (R): C 176.578 176.578 177.028 -0.450 RESID 90 (R): CA 57.664 57.664 58.102 -0.438 RESID 90 (R): CB 29.070 29.070 29.101 -0.031 RESID 90 (R): H 8.045 8.045 8.517 -0.472 RESID 91 (N): N 116.320 116.320 117.505 -1.185 RESID 91 (N): HA 5.153 5.153 4.515 0.638 RESID 91 (N): C 174.595 174.595 175.823 -1.228 RESID 91 (N): CA 52.508 52.508 54.450 -1.942 RESID 91 (N): CB 39.852 39.852 39.691 0.161 RESID 91 (N): H 8.067 8.067 7.855 0.212 RESID 92 (I): N 122.441 122.441 122.544 -0.103 RESID 92 (I): HA 5.073 5.073 3.811 1.262 RESID 92 (I): C 175.229 175.229 175.977 -0.748 RESID 92 (I): CA 61.880 61.880 62.323 -0.443 RESID 92 (I): CB 39.850 39.850 36.254 3.596 RESID 92 (I): H 7.483 7.483 7.753 -0.270 RESID 93 (S): N 120.329 120.329 122.936 -2.607 RESID 93 (S): HA 4.684 4.684 4.136 0.548 RESID 93 (S): C 180.744 180.744 174.048 6.696 RESID 93 (S): CA 57.664 57.664 60.431 -2.768 RESID 93 (S): CB 66.570 66.570 63.995 2.575 RESID 93 (S): H 9.545 9.545 8.499 1.046 RESID 94 (C): N 110.900 110.900 115.955 -5.055 RESID 94 (C): HA 3.812 3.812 4.711 -0.899 RESID 94 (C): C 173.973 173.973 172.580 1.393 RESID 94 (C): CA 59.539 59.539 58.450 1.089 RESID 94 (C): CB 26.258 26.258 29.718 -3.459 RESID 94 (C): H 8.858 8.858 7.820 1.038 RESID 95 (A): N 121.379 121.379 122.451 -1.072 RESID 95 (A): HA 4.430 4.430 4.574 -0.144 RESID 95 (A): C 178.098 178.098 175.015 3.083 RESID 95 (A): CA 52.650 52.650 52.081 0.569 RESID 95 (A): CB 19.300 19.300 21.610 -2.310 RESID 95 (A): H 8.360 8.360 8.238 0.122 RESID 96 (A): N 122.576 122.576 123.245 -0.669 RESID 96 (A): HA 4.680 4.680 4.749 -0.069 RESID 96 (A): C 175.716 175.716 174.422 1.294 RESID 96 (A): CA 52.440 52.440 52.007 0.433 RESID 96 (A): CB 22.700 22.700 22.141 0.559 RESID 96 (A): H 9.080 9.080 8.767 0.313 RESID 97 (Q): N 116.903 116.903 118.807 -1.904 RESID 97 (Q): HA 4.930 4.930 4.608 0.322 RESID 97 (Q): C 175.270 175.270 174.138 1.132 RESID 97 (Q): CA 54.851 54.851 54.090 0.761 RESID 97 (Q): CB 33.758 33.758 32.218 1.540 RESID 97 (Q): H 8.369 8.369 8.262 0.107 RESID 98 (D): N 124.971 124.971 121.777 3.194 RESID 98 (D): C 175.217 175.217 176.205 -0.988 RESID 98 (D): CA 52.039 52.039 51.957 0.082 RESID 98 (D): CB 42.195 42.195 42.210 -0.015 RESID 98 (D): H 8.395 8.395 8.272 0.123 RESID 99 (P): HA 4.234 4.234 4.391 -0.157 RESID 99 (P): C 178.433 178.433 178.288 0.145 RESID 99 (P): CA 64.695 64.695 64.989 -0.294 RESID 99 (P): CB 32.352 32.352 32.050 0.302 RESID 100 (E): N 116.223 116.223 118.541 -2.318 RESID 100 (E): HA 4.220 4.220 4.092 0.128 RESID 100 (E): C 176.678 176.678 176.237 0.441 RESID 100 (E): CA 56.726 56.726 58.601 -1.875 RESID 100 (E): CB 30.945 30.945 28.946 1.999 RESID 100 (E): H 8.643 8.643 8.650 -0.007 RESID 101 (D): N 119.053 119.053 119.124 -0.071 RESID 101 (D): HA 4.543 4.543 4.828 -0.285 RESID 101 (D): C 174.771 174.771 176.461 -1.690 RESID 101 (D): CA 53.914 53.914 52.629 1.285 RESID 101 (D): CB 40.789 40.789 40.514 0.275 RESID 101 (D): H 7.597 7.597 7.899 -0.302 RESID 102 (L): N 123.986 123.986 121.491 2.495 RESID 102 (L): HA 4.390 4.390 4.343 0.047 RESID 102 (L): C 177.141 177.141 177.341 -0.200 RESID 102 (L): CA 57.660 57.660 57.310 0.350 RESID 102 (L): CB 42.660 42.660 42.150 0.510 RESID 102 (L): H 8.534 8.534 7.555 0.979 RESID 103 (S): N 112.339 112.339 111.026 1.313 RESID 103 (S): HA 4.290 4.290 4.279 0.011 RESID 103 (S): C 174.106 174.106 174.753 -0.647 RESID 103 (S): CA 60.945 60.945 60.559 0.386 RESID 103 (S): CB 63.757 63.757 63.246 0.511 RESID 103 (S): H 7.867 7.867 8.193 -0.326 RESID 104 (T): N 123.070 123.070 120.470 2.600 RESID 104 (T): HA 5.373 5.373 4.744 0.629 RESID 104 (T): C 180.693 180.693 172.885 7.808 RESID 104 (T): CA 63.289 63.289 63.010 0.279 RESID 104 (T): CB 69.382 69.382 70.117 -0.735 RESID 104 (T): H 8.830 8.830 7.971 0.859 RESID 105 (F): N 122.582 122.582 123.227 -0.645 RESID 105 (F): HA 5.470 5.470 4.963 0.507 RESID 105 (F): C 179.211 179.211 172.499 6.712 RESID 105 (F): CA 55.320 55.320 55.229 0.091 RESID 105 (F): CB 41.790 41.790 41.276 0.514 RESID 105 (F): H 9.170 9.170 8.409 0.761 RESID 106 (A): N 119.567 119.567 124.142 -4.575 RESID 106 (A): C 175.603 175.603 175.319 0.284 RESID 106 (A): H 8.770 8.770 8.725 0.045 RESID 107 (Y): N 109.933 109.933 118.201 -8.268 RESID 107 (Y): HA 4.920 4.920 4.960 -0.040 RESID 107 (Y): C 180.426 180.426 172.736 7.690 RESID 107 (Y): CA 57.080 57.080 55.203 1.877 RESID 107 (Y): CB 40.789 40.789 41.047 -0.258 RESID 107 (Y): H 7.950 7.950 8.954 -1.004 RESID 108 (I): N 120.613 120.613 120.965 -0.352 RESID 108 (I): HA 5.370 5.370 4.592 0.778 RESID 108 (I): C 176.212 176.212 176.158 0.054 RESID 108 (I): CA 59.540 59.540 59.857 -0.317 RESID 108 (I): CB 39.380 39.380 36.523 2.857 RESID 108 (I): H 8.869 8.869 8.136 0.733 RESID 109 (T): N 116.505 116.505 122.799 -6.294 RESID 109 (T): HA 5.669 5.669 4.476 1.193 RESID 109 (T): C 173.505 173.505 173.357 0.148 RESID 109 (T): CA 59.070 59.070 61.147 -2.077 RESID 109 (T): H 9.489 9.489 8.270 1.219 RESID 110 (K): N 122.960 122.960 122.323 0.637 RESID 110 (K): HA 4.460 4.460 4.115 0.345 RESID 110 (K): C 175.937 175.937 175.928 0.009 RESID 110 (K): CA 55.789 55.789 55.739 0.050 RESID 110 (K): CB 34.227 34.227 33.007 1.220 RESID 110 (K): H 7.831 7.831 8.785 -0.954 RESID 111 (D): N 127.409 127.409 119.213 8.196 RESID 111 (D): HA 4.781 4.781 4.850 -0.069 RESID 111 (D): C 176.396 176.396 176.672 -0.276 RESID 111 (D): CA 53.914 53.914 52.124 1.790 RESID 111 (D): CB 43.133 43.133 41.899 1.234 RESID 111 (D): H 8.769 8.769 8.114 0.655 RESID 112 (L): N 125.913 125.913 120.910 5.003 RESID 112 (L): HA 4.150 4.150 4.191 -0.041 RESID 112 (L): C 178.553 178.553 177.898 0.655 RESID 112 (L): CA 57.190 57.190 58.009 -0.819 RESID 112 (L): CB 41.790 41.790 42.303 -0.513 RESID 112 (L): H 8.593 8.593 8.934 -0.341 RESID 113 (K): N 117.189 117.189 116.386 0.803 RESID 113 (K): HA 4.262 4.262 4.262 0.000 RESID 113 (K): C 177.180 177.180 175.377 1.803 RESID 113 (K): CA 58.133 58.133 56.219 1.914 RESID 113 (K): CB 32.820 32.820 32.642 0.177 RESID 113 (K): H 8.207 8.207 7.950 0.257 RESID 114 (S): N 112.492 112.492 110.623 1.869 RESID 114 (S): CA 58.601 58.601 58.367 0.234 RESID 114 (S): CB 65.164 65.164 61.096 4.067 RESID 114 (S): H 7.755 7.755 7.588 0.167 RESID 115 (N): HA 4.389 4.389 4.549 -0.160 RESID 115 (N): C 174.203 174.203 175.499 -1.296 RESID 115 (N): CA 54.383 54.383 55.246 -0.863 RESID 115 (N): CB 37.977 37.977 39.840 -1.863 RESID 116 (H): N 116.822 116.822 113.790 3.032 RESID 116 (H): HA 4.930 4.930 4.567 0.363 RESID 116 (H): C 173.898 173.898 173.311 0.587 RESID 116 (H): CA 54.910 54.910 55.810 -0.900 RESID 116 (H): CB 32.650 32.650 32.704 -0.054 RESID 116 (H): H 7.690 7.690 7.314 0.376 RESID 117 (H): N 118.253 118.253 119.255 -1.002 RESID 117 (H): HA 5.320 5.320 4.211 1.109 RESID 117 (H): C 173.695 173.695 174.002 -0.307 RESID 117 (H): CA 56.350 56.350 57.700 -1.350 RESID 117 (H): CB 32.350 32.350 28.903 3.447 RESID 117 (H): H 8.340 8.340 8.102 0.238 RESID 118 (Y): N 118.301 118.301 123.406 -5.105 RESID 118 (Y): HA 5.010 5.010 4.615 0.395 RESID 118 (Y): C 173.530 173.530 175.011 -1.481 RESID 118 (Y): CA 56.730 56.730 56.022 0.709 RESID 118 (Y): CB 43.240 43.240 39.877 3.363 RESID 118 (Y): H 9.080 9.080 8.182 0.898 RESID 119 (C): N 121.015 121.015 123.204 -2.189 RESID 119 (C): HA 5.063 5.063 4.404 0.659 RESID 119 (C): C 180.664 180.664 173.777 6.887 RESID 119 (C): CA 56.726 56.726 58.318 -1.592 RESID 119 (C): CB 29.539 29.539 28.329 1.210 RESID 119 (C): H 9.120 9.120 8.951 0.169 RESID 120 (H): N 110.134 110.134 126.028 -15.894 RESID 120 (H): HA 4.699 4.699 4.523 0.176 RESID 120 (H): C 180.776 180.776 173.121 7.655 RESID 120 (H): CA 55.320 55.320 54.035 1.285 RESID 120 (H): CB 32.352 32.352 31.017 1.335 RESID 120 (H): H 8.482 8.482 8.680 -0.198 RESID 121 (V): N 120.855 120.855 122.830 -1.975 RESID 121 (V): HA 4.350 4.350 4.378 -0.028 RESID 121 (V): C 173.419 173.419 172.913 0.506 RESID 121 (V): CA 61.410 61.410 59.711 1.699 RESID 121 (V): CB 33.280 33.280 33.904 -0.624 RESID 121 (V): H 7.929 7.929 8.654 -0.725 RESID 122 (F): N 124.384 124.384 127.447 -3.063 RESID 122 (F): HA 5.420 5.420 5.352 0.068 RESID 122 (F): C 174.876 174.876 174.556 0.320 RESID 122 (F): CA 55.320 55.320 54.256 1.064 RESID 122 (F): CB 44.540 44.540 42.808 1.732 RESID 122 (F): H 8.910 8.910 8.982 -0.072 RESID 123 (T): N 112.451 112.451 112.996 -0.545 RESID 123 (T): HA 5.147 5.147 4.574 0.573 RESID 123 (T): C 174.096 174.096 173.474 0.622 RESID 123 (T): CA 61.843 61.843 59.633 2.210 RESID 123 (T): CB 71.218 71.218 70.216 1.002 RESID 123 (T): H 8.668 8.668 8.908 -0.240 RESID 124 (A): N 128.922 128.922 126.277 2.645 RESID 124 (A): HA 4.720 4.720 4.905 -0.185 RESID 124 (A): C 177.168 177.168 176.607 0.561 RESID 124 (A): CA 50.890 50.890 50.832 0.058 RESID 124 (A): CB 21.100 21.100 21.483 -0.383 RESID 124 (A): H 9.180 9.180 8.140 1.040 RESID 125 (F): N 115.427 115.427 119.294 -3.867 RESID 125 (F): HA 4.290 4.290 4.365 -0.075 RESID 125 (F): C 174.703 174.703 175.606 -0.903 RESID 125 (F): CA 60.470 60.470 59.518 0.952 RESID 125 (F): CB 38.060 38.060 39.286 -1.226 RESID 125 (F): H 8.560 8.560 9.003 -0.443 RESID 126 (D): N 115.745 115.745 118.469 -2.724 RESID 126 (D): HA 4.843 4.843 4.953 -0.110 RESID 126 (D): C 176.532 176.532 176.089 0.443 RESID 126 (D): CA 53.445 53.445 53.544 -0.099 RESID 126 (D): CB 44.070 44.070 44.365 -0.295 RESID 126 (D): H 7.417 7.417 7.883 -0.466 RESID 127 (V): N 121.923 121.923 124.588 -2.665 RESID 127 (V): HA 3.590 3.590 3.721 -0.131 RESID 127 (V): C 176.863 176.863 176.973 -0.110 RESID 127 (V): CA 65.630 65.630 66.580 -0.950 RESID 127 (V): CB 31.830 31.830 32.302 -0.472 RESID 127 (V): H 8.508 8.508 8.689 -0.181 RESID 128 (N): N 118.851 118.851 118.301 0.550 RESID 128 (N): HA 4.476 4.476 4.425 0.051 RESID 128 (N): C 178.251 178.251 177.403 0.848 RESID 128 (N): CA 56.258 56.258 56.515 -0.257 RESID 128 (N): CB 37.977 37.977 38.172 -0.195 RESID 128 (N): H 8.207 8.207 8.501 -0.294 RESID 129 (L): N 122.549 122.549 120.489 2.060 RESID 129 (L): HA 4.210 4.210 3.722 0.488 RESID 129 (L): C 178.003 178.003 177.756 0.247 RESID 129 (L): CA 57.190 57.190 57.297 -0.107 RESID 129 (L): CB 41.790 41.790 41.719 0.071 RESID 129 (L): H 8.223 8.223 7.946 0.277 RESID 130 (A): N 120.036 120.036 121.841 -1.805 RESID 130 (A): HA 3.310 3.310 3.772 -0.462 RESID 130 (A): C 178.172 178.172 179.029 -0.857 RESID 130 (A): CA 55.780 55.780 55.348 0.432 RESID 130 (A): CB 19.070 19.070 18.211 0.859 RESID 130 (A): H 7.360 7.360 8.205 -0.845 RESID 131 (A): N 116.989 116.989 120.427 -3.438 RESID 131 (A): HA 3.710 3.710 4.225 -0.515 RESID 131 (A): C 180.163 180.163 179.817 0.346 RESID 131 (A): CA 55.780 55.780 54.596 1.184 RESID 131 (A): CB 17.830 17.830 18.324 -0.494 RESID 131 (A): H 7.360 7.360 8.304 -0.944 RESID 132 (E): N 119.462 119.462 119.642 -0.180 RESID 132 (E): HA 3.888 3.888 4.054 -0.166 RESID 132 (E): C 179.243 179.243 178.682 0.561 RESID 132 (E): CA 59.539 59.539 58.725 0.814 RESID 132 (E): CB 29.539 29.539 29.197 0.342 RESID 132 (E): H 7.673 7.673 7.819 -0.146 RESID 133 (I): N 123.218 123.218 120.681 2.537 RESID 133 (I): HA 2.780 2.780 3.571 -0.791 RESID 133 (I): C 177.421 177.421 178.122 -0.701 RESID 133 (I): CA 66.490 66.490 65.227 1.263 RESID 133 (I): CB 36.650 36.650 37.318 -0.668 RESID 133 (I): H 8.154 8.154 8.024 0.130 RESID 134 (I): N 118.244 118.244 119.927 -1.683 RESID 134 (I): HA 3.540 3.540 3.539 0.001 RESID 134 (I): C 179.385 179.385 177.715 1.670 RESID 134 (I): CA 63.280 63.280 64.227 -0.947 RESID 134 (I): CB 36.100 36.100 37.067 -0.967 RESID 134 (I): H 7.376 7.376 8.269 -0.893 RESID 135 (L): N 123.061 123.061 120.730 2.331 RESID 135 (L): HA 4.190 4.190 3.750 0.440 RESID 135 (L): C 179.858 179.858 178.698 1.160 RESID 135 (L): CA 58.190 58.190 58.692 -0.502 RESID 135 (L): CB 41.860 41.860 41.822 0.038 RESID 135 (L): H 8.036 8.036 8.375 -0.339 RESID 136 (T): N 119.647 119.647 114.301 5.346 RESID 136 (T): HA 3.725 3.725 3.919 -0.194 RESID 136 (T): C 176.088 176.088 176.737 -0.649 RESID 136 (T): CA 58.601 58.601 66.553 -7.952 RESID 136 (T): CB 67.976 67.976 68.938 -0.962 RESID 136 (T): H 8.508 8.508 8.173 0.335 RESID 137 (L): N 123.182 123.182 121.410 1.772 RESID 137 (L): HA 3.740 3.740 3.782 -0.042 RESID 137 (L): C 178.341 178.341 178.928 -0.587 RESID 137 (L): CA 58.260 58.260 57.962 0.298 RESID 137 (L): CB 41.550 41.550 41.584 -0.034 RESID 137 (L): H 8.520 8.520 8.232 0.288 RESID 138 (G): N 105.266 105.266 105.470 -0.204 RESID 138 (G): C 176.973 176.973 176.063 0.910 RESID 138 (G): CA 47.351 47.351 47.145 0.206 RESID 138 (G): H 7.858 7.858 8.350 -0.492 RESID 139 (Q): N 123.485 123.485 122.228 1.257 RESID 139 (Q): C 177.891 177.891 178.414 -0.523 RESID 139 (Q): CA 58.601 58.601 58.887 -0.286 RESID 139 (Q): CB 28.133 28.133 28.418 -0.285 RESID 139 (Q): H 8.195 8.195 8.521 -0.326 RESID 140 (A): N 122.754 122.754 120.984 1.770 RESID 140 (A): HA 3.709 3.709 4.151 -0.442 RESID 140 (A): C 178.987 178.987 179.049 -0.062 RESID 140 (A): CA 55.780 55.780 54.690 1.090 RESID 140 (A): CB 17.410 17.410 18.414 -1.004 RESID 140 (A): H 8.530 8.530 8.531 -0.001 RESID 141 (F): N 116.275 116.275 119.258 -2.983 RESID 141 (F): HA 4.090 4.090 4.301 -0.211 RESID 141 (F): C 178.129 178.129 176.720 1.409 RESID 141 (F): CA 61.240 61.240 59.124 2.116 RESID 141 (F): CB 39.383 39.383 38.859 0.524 RESID 141 (F): H 7.920 7.920 8.056 -0.136 RESID 142 (E): N 119.967 119.967 119.522 0.445 RESID 142 (E): HA 4.227 4.227 3.654 0.573 RESID 142 (E): C 179.250 179.250 177.259 1.991 RESID 142 (E): CA 59.539 59.539 57.897 1.642 RESID 142 (E): CB 29.539 29.539 30.264 -0.725 RESID 142 (E): H 7.713 7.713 8.123 -0.410 RESID 143 (V): N 120.189 120.189 118.907 1.282 RESID 143 (V): HA 3.683 3.683 3.685 -0.002 RESID 143 (V): C 178.066 178.066 175.243 2.823 RESID 143 (V): CA 66.570 66.570 64.971 1.599 RESID 143 (V): CB 31.883 31.883 32.254 -0.371 RESID 143 (V): H 8.608 8.608 7.479 1.129 RESID 144 (A): N 121.753 121.753 119.753 2.000 RESID 144 (A): HA 4.000 4.000 4.534 -0.534 RESID 144 (A): C 180.776 180.776 175.417 5.359 RESID 144 (A): CA 55.780 55.780 51.128 4.652 RESID 144 (A): CB 18.770 18.770 20.387 -1.617 RESID 144 (A): H 8.399 8.399 7.161 1.238 RESID 145 (Y): N 119.962 119.962 120.475 -0.513 RESID 145 (Y): HA 4.190 4.190 4.623 -0.433 RESID 145 (Y): C 177.645 177.645 176.072 1.573 RESID 145 (Y): CA 60.880 60.880 57.053 3.826 RESID 145 (Y): CB 37.980 37.980 41.072 -3.092 RESID 145 (Y): H 8.190 8.190 8.562 -0.372 N HA C CA CB H RESID 15 (I): ----- -0.037 -0.487 0.681 1.598 ----- RESID 16 (A): 1.424 0.034 -0.073 -0.017 1.187 0.231 RESID 17 (Q): 1.469 0.113 -1.156 -0.300 -0.128 0.076 RESID 18 (S): -2.699 -0.618 1.138 0.578 -0.103 -0.319 RESID 19 (C): -3.697 -0.029 6.681 -0.704 1.308 0.013 RESID 20 (D): -0.612 ----- ----- -0.586 -1.363 -0.557 RESID 21 (Y): -0.818 0.004 1.295 0.482 -0.239 0.303 RESID 22 (K): 0.920 -0.011 0.341 0.778 0.169 0.086 RESID 23 (A): -3.639 -0.223 -0.962 0.661 -1.722 -0.061 RESID 24 (A): -4.454 0.406 0.405 0.098 0.056 -0.222 RESID 25 (Y): -2.563 0.626 ----- -2.297 2.368 -0.073 RESID 26 (L): -1.162 -0.286 -0.940 0.372 -2.187 0.202 RESID 27 (G): 0.860 ----- 4.364 -1.417 ----- -2.367 RESID 28 (S): -3.118 0.340 ----- -1.134 -1.114 -0.366 RESID 29 (M): -2.113 0.150 -0.331 -0.334 0.659 -0.096 RESID 30 (L): 2.624 -0.599 0.005 1.209 0.417 0.171 RESID 31 (I): -1.039 -0.159 -0.483 -1.514 0.633 -0.218 RESID 32 (K): ----- -0.279 -1.393 -0.565 0.111 ----- RESID 33 (E): -2.160 0.079 -1.755 -0.954 2.793 -0.720 RESID 34 (L): 6.281 -0.653 1.247 0.938 -1.064 0.510 RESID 35 (R): 5.355 0.004 0.479 -0.471 -0.977 0.272 RESID 36 (G): -5.670 ----- ----- 1.129 ----- -1.250 RESID 37 (T): ----- -0.021 0.708 2.388 -0.425 ----- RESID 38 (E): 1.036 0.237 1.726 -0.209 0.221 -0.478 RESID 39 (S): 3.047 ----- -0.441 0.979 ----- -0.263 RESID 40 (T): ----- 0.145 -0.700 0.887 -0.381 ----- RESID 41 (Q): -0.632 -0.311 0.006 0.609 -0.126 0.012 RESID 42 (D): -0.053 -0.112 -0.605 0.641 1.294 -0.202 RESID 43 (A): -1.459 -0.172 -0.462 0.426 0.949 -0.365 RESID 44 (C): -2.527 -0.079 -0.665 0.648 0.160 -0.483 RESID 45 (A): -1.548 0.090 -5.466 -0.144 -0.047 -0.837 RESID 46 (K): 0.032 -0.001 0.784 ----- ----- -0.139 RESID 47 (M): -0.332 0.114 1.459 -1.400 -1.561 0.789 RESID 48 (R): 0.102 -0.084 0.401 1.310 0.489 -0.241 RESID 49 (A): 0.442 -0.420 0.908 0.287 -0.431 -0.746 RESID 50 (N): -0.827 -0.059 -0.251 -0.109 -0.263 -0.240 RESID 51 (C): -1.611 -0.090 -0.945 0.827 -0.703 -0.745 RESID 52 (Q): -3.844 0.183 ----- -1.921 1.117 -0.176 RESID 53 (K): 2.174 ----- ----- 0.297 0.549 -0.047 RESID 55 (T): ----- 0.408 ----- -2.370 0.406 ----- RESID 56 (E): 0.760 0.023 -0.554 -0.397 0.338 0.713 RESID 57 (Q): -0.763 0.008 -1.065 -0.193 -0.060 0.147 RESID 58 (M): 3.165 0.001 1.067 -0.003 -0.623 0.033 RESID 59 (K): 0.313 0.115 0.998 0.180 2.538 0.346 RESID 60 (K): 1.429 0.442 1.523 -0.693 -0.038 0.008 RESID 61 (V): 1.260 -0.238 0.260 0.104 -0.357 -0.701 RESID 62 (P): ----- -0.059 0.954 0.394 -1.664 ----- RESID 63 (T): 1.756 0.148 1.219 0.894 -0.364 -0.187 RESID 64 (I): -4.770 ----- ----- 0.410 1.345 0.380 RESID 65 (I): ----- 0.616 0.611 -1.004 0.639 ----- RESID 66 (L): -19.628 -0.045 -0.592 -0.551 1.423 0.280 RESID 67 (S): 0.810 0.515 1.528 0.475 0.899 0.386 RESID 68 (V): 2.475 0.188 0.593 2.045 -0.117 0.471 RESID 69 (S): -1.175 -0.210 -1.490 1.249 2.385 0.011 RESID 70 (A): -9.674 -0.079 -0.239 -0.095 -0.353 0.386 RESID 71 (K): -3.519 -0.182 1.254 1.717 0.288 -0.270 RESID 72 (G): 1.056 ----- ----- 0.032 ----- -0.100 RESID 73 (V): -0.588 0.272 ----- -0.420 -0.351 0.374 RESID 74 (K): -0.196 0.373 ----- -0.061 0.672 -0.017 RESID 75 (F): 1.593 0.471 ----- -2.916 -1.325 -0.610 RESID 76 (I): 0.598 0.256 1.016 -0.516 -0.089 0.567 RESID 77 (D): 2.319 -0.317 1.891 2.993 0.441 0.435 RESID 78 (A): 0.049 -0.361 -0.121 0.799 0.231 -0.073 RESID 79 (T): -0.634 -0.047 -0.241 -0.181 -0.272 0.492 RESID 80 (N): 1.413 -0.059 ----- 0.349 -0.273 0.470 RESID 81 (K): -4.207 ----- -0.242 -0.017 -2.057 -0.347 RESID 82 (N): 1.697 -0.216 0.931 1.466 -2.183 0.754 RESID 83 (I): 1.793 -0.148 0.484 1.066 0.771 0.137 RESID 84 (I): 2.819 -0.231 -0.301 1.700 1.103 0.803 RESID 85 (A): -0.685 ----- -0.947 -0.839 ----- -1.074 RESID 87 (H): ----- 0.332 1.213 ----- 0.100 ----- RESID 88 (E): 3.059 0.332 1.396 -0.096 0.375 0.295 RESID 89 (I): 0.997 0.235 -1.286 -2.484 0.975 -0.916 RESID 90 (R): 1.378 0.063 -0.450 -0.438 -0.031 -0.472 RESID 91 (N): -1.185 0.638 -1.228 -1.942 0.161 0.212 RESID 92 (I): -0.103 1.262 -0.748 -0.443 3.596 -0.270 RESID 93 (S): -2.607 0.548 6.696 -2.768 2.575 1.046 RESID 94 (C): -5.055 -0.899 1.393 1.089 -3.459 1.038 RESID 95 (A): -1.072 -0.144 3.083 0.569 -2.310 0.122 RESID 96 (A): -0.669 -0.069 1.294 0.433 0.559 0.313 RESID 97 (Q): -1.904 0.322 1.132 0.761 1.540 0.107 RESID 98 (D): 3.194 ----- -0.988 0.082 -0.015 0.123 RESID 99 (P): ----- -0.157 0.145 -0.294 0.302 ----- RESID 100 (E): -2.318 0.128 0.441 -1.875 1.999 -0.007 RESID 101 (D): -0.071 -0.285 -1.690 1.285 0.275 -0.302 RESID 102 (L): 2.495 0.047 -0.200 0.350 0.510 0.979 RESID 103 (S): 1.313 0.011 -0.647 0.386 0.511 -0.326 RESID 104 (T): 2.600 0.629 7.808 0.279 -0.735 0.859 RESID 105 (F): -0.645 0.507 6.712 0.091 0.514 0.761 RESID 106 (A): -4.575 ----- 0.284 ----- ----- 0.045 RESID 107 (Y): -8.268 -0.040 7.690 1.877 -0.258 -1.004 RESID 108 (I): -0.352 0.778 0.054 -0.317 2.857 0.733 RESID 109 (T): -6.294 1.193 0.148 -2.077 ----- 1.219 RESID 110 (K): 0.637 0.345 0.009 0.050 1.220 -0.954 RESID 111 (D): 8.196 -0.069 -0.276 1.790 1.234 0.655 RESID 112 (L): 5.003 -0.041 0.655 -0.819 -0.513 -0.341 RESID 113 (K): 0.803 0.000 1.803 1.914 0.177 0.257 RESID 114 (S): 1.869 ----- ----- 0.234 4.067 0.167 RESID 115 (N): ----- -0.160 -1.296 -0.863 -1.863 ----- RESID 116 (H): 3.032 0.363 0.587 -0.900 -0.054 0.376 RESID 117 (H): -1.002 1.109 -0.307 -1.350 3.447 0.238 RESID 118 (Y): -5.105 0.395 -1.481 0.709 3.363 0.898 RESID 119 (C): -2.189 0.659 6.887 -1.592 1.210 0.169 RESID 120 (H): -15.894 0.176 7.655 1.285 1.335 -0.198 RESID 121 (V): -1.975 -0.028 0.506 1.699 -0.624 -0.725 RESID 122 (F): -3.063 0.068 0.320 1.064 1.732 -0.072 RESID 123 (T): -0.545 0.573 0.622 2.210 1.002 -0.240 RESID 124 (A): 2.645 -0.185 0.561 0.058 -0.383 1.040 RESID 125 (F): -3.867 -0.075 -0.903 0.952 -1.226 -0.443 RESID 126 (D): -2.724 -0.110 0.443 -0.099 -0.295 -0.466 RESID 127 (V): -2.665 -0.131 -0.110 -0.950 -0.472 -0.181 RESID 128 (N): 0.550 0.051 0.848 -0.257 -0.195 -0.294 RESID 129 (L): 2.060 0.488 0.247 -0.107 0.071 0.277 RESID 130 (A): -1.805 -0.462 -0.857 0.432 0.859 -0.845 RESID 131 (A): -3.438 -0.515 0.346 1.184 -0.494 -0.944 RESID 132 (E): -0.180 -0.166 0.561 0.814 0.342 -0.146 RESID 133 (I): 2.537 -0.791 -0.701 1.263 -0.668 0.130 RESID 134 (I): -1.683 0.001 1.670 -0.947 -0.967 -0.893 RESID 135 (L): 2.331 0.440 1.160 -0.502 0.038 -0.339 RESID 136 (T): 5.346 -0.194 -0.649 -7.952 -0.962 0.335 RESID 137 (L): 1.772 -0.042 -0.587 0.298 -0.034 0.288 RESID 138 (G): -0.204 ----- 0.910 0.206 ----- -0.492 RESID 139 (Q): 1.257 ----- -0.523 -0.286 -0.285 -0.326 RESID 140 (A): 1.770 -0.442 -0.062 1.090 -1.004 -0.001 RESID 141 (F): -2.983 -0.211 1.409 2.116 0.524 -0.136 RESID 142 (E): 0.445 0.573 1.991 1.642 -0.725 -0.410 RESID 143 (V): 1.282 -0.002 2.823 1.599 -0.371 1.129 RESID 144 (A): 2.000 -0.534 5.359 4.652 -1.617 1.238 RESID 145 (Y): -0.513 -0.433 1.573 3.826 -3.092 -0.372 DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 120 Average Difference: 0.583 +/- 3.582 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 121 Average Difference: -0.052 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 2.174 ppm Count: 116 Average Difference: -0.676 +/- 2.075 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 127 Average Difference: -0.154 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 121 Average Difference: -0.165 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 120 Average Difference: 0.015 +/- 0.568 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 123.575 -2.797 RESID 13 (K): C 176.476 176.476 174.576 1.900 RESID 13 (K): CA 58.601 58.601 54.389 4.212 RESID 13 (K): CB 32.820 32.820 34.223 -1.403 RESID 13 (K): H 7.984 7.984 8.419 -0.435 RESID 15 (I): HA 3.820 3.820 3.803 0.017 RESID 15 (I): C 176.376 176.376 176.210 0.166 RESID 15 (I): CA 63.570 63.570 63.886 -0.316 RESID 15 (I): CB 39.380 39.380 37.701 1.679 RESID 16 (A): N 121.364 121.364 120.759 0.605 RESID 16 (A): HA 4.438 4.438 4.399 0.039 RESID 16 (A): C 177.494 177.494 177.715 -0.221 RESID 16 (A): CA 52.976 52.976 52.904 0.072 RESID 16 (A): CB 20.333 20.333 19.971 0.362 RESID 16 (A): H 8.081 8.081 7.559 0.522 RESID 17 (Q): N 118.109 118.109 117.485 0.624 RESID 17 (Q): HA 4.573 4.573 4.285 0.288 RESID 17 (Q): C 173.632 173.632 176.165 -2.533 RESID 17 (Q): CA 54.851 54.851 55.556 -0.705 RESID 17 (Q): CB 30.477 30.477 29.044 1.433 RESID 17 (Q): H 7.550 7.550 8.240 -0.690 RESID 18 (S): N 112.384 112.384 116.279 -3.895 RESID 18 (S): HA 4.388 4.388 4.374 0.014 RESID 18 (S): C 173.780 173.780 173.869 -0.089 RESID 18 (S): CA 57.664 57.664 58.156 -0.492 RESID 18 (S): CB 65.164 65.164 64.119 1.045 RESID 18 (S): H 7.666 7.666 8.027 -0.361 RESID 19 (C): N 120.116 120.116 118.811 1.305 RESID 19 (C): HA 4.330 4.330 4.518 -0.188 RESID 19 (C): C 180.387 180.387 172.387 8.000 RESID 19 (C): CA 58.601 58.601 57.925 0.676 RESID 19 (C): CB 30.008 30.008 30.355 -0.347 RESID 19 (C): H 8.835 8.835 8.472 0.363 RESID 20 (D): N 124.416 124.416 122.191 2.225 RESID 20 (D): CA 52.976 52.976 53.553 -0.577 RESID 20 (D): CB 42.195 42.195 44.603 -2.408 RESID 20 (D): H 7.847 7.847 7.922 -0.075 RESID 21 (Y): N 121.296 121.296 119.968 1.328 RESID 21 (Y): HA 4.730 4.730 4.864 -0.135 RESID 21 (Y): C 175.793 175.793 173.965 1.828 RESID 21 (Y): CA 57.200 57.200 55.500 1.700 RESID 21 (Y): CB 43.240 43.240 41.187 2.053 RESID 21 (Y): H 9.070 9.070 8.861 0.209 RESID 22 (K): N 122.820 122.820 120.546 2.274 RESID 22 (K): HA 5.192 5.192 5.382 -0.190 RESID 22 (K): C 175.793 175.793 175.463 0.330 RESID 22 (K): CA 56.258 56.258 55.183 1.075 RESID 22 (K): CB 33.758 33.758 34.497 -0.739 RESID 22 (K): H 8.711 8.711 8.433 0.278 RESID 23 (A): N 123.073 123.073 123.838 -0.765 RESID 23 (A): HA 4.730 4.730 4.207 0.523 RESID 23 (A): C 174.515 174.515 175.233 -0.718 RESID 23 (A): CA 51.570 51.570 50.490 1.080 RESID 23 (A): CB 21.628 21.628 22.999 -1.371 RESID 23 (A): H 8.727 8.727 8.613 0.114 RESID 24 (A): N 122.486 122.486 124.553 -2.067 RESID 24 (A): HA 5.181 5.181 4.476 0.705 RESID 24 (A): C 176.835 176.835 176.098 0.737 RESID 24 (A): CA 51.570 51.570 51.332 0.238 RESID 24 (A): CB 20.120 20.120 20.013 0.107 RESID 24 (A): H 8.675 8.675 8.865 -0.190 RESID 25 (Y): N 122.698 122.698 125.624 -2.926 RESID 25 (Y): HA 5.010 5.010 4.267 0.743 RESID 25 (Y): CA 54.340 54.340 57.958 -3.618 RESID 25 (Y): CB 39.850 39.850 38.069 1.781 RESID 25 (Y): H 8.270 8.270 8.524 -0.254 RESID 26 (L): N 127.997 127.997 129.059 -1.062 RESID 26 (L): HA 3.920 3.920 4.247 -0.327 RESID 26 (L): C 175.983 175.983 176.835 -0.852 RESID 26 (L): CA 56.726 56.726 56.371 0.355 RESID 26 (L): CB 41.070 41.070 43.126 -2.056 RESID 26 (L): H 8.700 8.700 8.237 0.463 RESID 27 (G): N 102.901 102.901 101.874 1.027 RESID 27 (G): C 176.219 176.219 171.335 4.884 RESID 27 (G): CA 43.601 43.601 45.107 -1.506 RESID 27 (G): H 5.891 5.891 8.040 -2.149 RESID 28 (S): N 111.551 111.551 114.775 -3.224 RESID 28 (S): HA 5.785 5.785 5.110 0.675 RESID 28 (S): CA 56.258 56.258 57.612 -1.355 RESID 28 (S): CB 65.632 65.632 65.692 -0.060 RESID 28 (S): H 7.981 7.981 8.404 -0.423 RESID 29 (M): N 119.493 119.493 123.734 -4.241 RESID 29 (M): HA 4.725 4.725 4.710 0.015 RESID 29 (M): C 174.143 174.143 174.764 -0.621 RESID 29 (M): CA 54.036 54.036 54.087 -0.050 RESID 29 (M): CB 37.268 37.268 36.729 0.539 RESID 29 (M): H 8.704 8.704 8.709 -0.005 RESID 30 (L): N 128.150 128.150 126.599 1.551 RESID 30 (L): HA 3.785 3.785 4.045 -0.260 RESID 30 (L): C 175.857 175.857 175.102 0.755 RESID 30 (L): CA 56.250 56.250 54.753 1.497 RESID 30 (L): CB 42.660 42.660 41.388 1.272 RESID 30 (L): H 8.630 8.630 8.472 0.158 RESID 31 (I): N 127.723 127.723 126.310 1.413 RESID 31 (I): HA 4.190 4.190 4.194 -0.004 RESID 31 (I): C 174.881 174.881 173.853 1.028 RESID 31 (I): CA 57.660 57.660 59.290 -1.630 RESID 31 (I): CB 37.110 37.110 39.448 -2.338 RESID 31 (I): H 8.560 8.560 8.263 0.297 RESID 32 (K): HA 4.055 4.055 4.424 -0.369 RESID 32 (K): C 176.272 176.272 175.727 0.545 RESID 32 (K): CA 58.601 58.601 55.587 3.014 RESID 32 (K): CB 32.820 32.820 33.932 -1.112 RESID 33 (E): N 118.638 118.638 121.414 -2.776 RESID 33 (E): HA 4.388 4.388 4.032 0.356 RESID 33 (E): C 173.962 173.962 175.110 -1.148 RESID 33 (E): CA 54.851 54.851 57.087 -2.236 RESID 33 (E): CB 30.945 30.945 28.830 2.115 RESID 33 (E): H 7.723 7.723 8.911 -1.188 RESID 34 (L): N 126.535 126.535 117.611 8.924 RESID 34 (L): HA 3.945 3.945 4.639 -0.694 RESID 34 (L): C 176.870 176.870 175.502 1.368 RESID 34 (L): CA 54.850 54.850 53.877 0.973 RESID 34 (L): CB 41.720 41.720 42.447 -0.726 RESID 34 (L): H 8.446 8.446 8.036 0.410 RESID 35 (R): N 128.447 128.447 123.602 4.845 RESID 35 (R): HA 4.555 4.555 4.571 -0.016 RESID 35 (R): C 176.110 176.110 175.000 1.110 RESID 35 (R): CA 54.851 54.851 55.725 -0.874 RESID 35 (R): CB 30.477 30.477 30.414 0.063 RESID 35 (R): H 8.680 8.680 8.448 0.232 RESID 36 (G): N 107.406 107.406 113.546 -6.140 RESID 36 (G): CA 45.906 45.906 45.544 0.362 RESID 36 (G): H 7.182 7.182 7.988 -0.806 RESID 37 (T): HA 4.060 4.060 4.168 -0.108 RESID 37 (T): C 176.634 176.634 175.666 0.968 RESID 37 (T): CA 65.632 65.632 63.524 2.108 RESID 37 (T): CB 68.445 68.445 68.833 -0.388 RESID 38 (E): N 122.251 122.251 121.849 0.402 RESID 38 (E): HA 4.126 4.126 4.053 0.073 RESID 38 (E): C 179.981 179.981 179.003 0.978 RESID 38 (E): CA 60.008 60.008 59.977 0.031 RESID 38 (E): CB 29.539 29.539 29.001 0.538 RESID 38 (E): H 8.450 8.450 8.746 -0.296 RESID 39 (S): N 115.966 115.966 114.063 1.903 RESID 39 (S): C 175.991 175.991 176.739 -0.748 RESID 39 (S): CA 62.820 62.820 61.727 1.093 RESID 39 (S): H 7.522 7.522 8.177 -0.655 RESID 40 (T): HA 4.049 4.049 3.788 0.261 RESID 40 (T): C 175.972 175.972 176.578 -0.606 RESID 40 (T): CA 66.101 66.101 66.745 -0.644 RESID 40 (T): CB 67.976 67.976 68.737 -0.761 RESID 41 (Q): N 120.354 120.354 118.879 1.475 RESID 41 (Q): HA 3.759 3.759 3.948 -0.189 RESID 41 (Q): C 178.483 178.483 177.764 0.719 RESID 41 (Q): CA 60.476 60.476 59.042 1.434 RESID 41 (Q): CB 28.133 28.133 27.593 0.540 RESID 41 (Q): H 8.271 8.271 8.679 -0.408 RESID 42 (D): N 120.757 120.757 121.016 -0.259 RESID 42 (D): HA 4.359 4.359 4.336 0.023 RESID 42 (D): C 177.480 177.480 177.973 -0.493 RESID 42 (D): CA 57.664 57.664 56.953 0.712 RESID 42 (D): CB 42.195 42.195 40.483 1.712 RESID 42 (D): H 7.954 7.954 8.141 -0.187 RESID 43 (A): N 120.587 120.587 121.720 -1.133 RESID 43 (A): HA 3.990 3.990 4.163 -0.173 RESID 43 (A): C 179.767 179.767 179.872 -0.105 RESID 43 (A): CA 55.320 55.320 54.791 0.529 RESID 43 (A): CB 19.230 19.230 18.121 1.109 RESID 43 (A): H 7.842 7.842 8.157 -0.315 RESID 44 (C): N 115.428 115.428 118.572 -3.144 RESID 44 (C): HA 3.895 3.895 3.969 -0.074 RESID 44 (C): C 176.076 176.076 176.616 -0.540 RESID 44 (C): CA 64.695 64.695 63.374 1.321 RESID 44 (C): CB 27.664 27.664 27.201 0.463 RESID 44 (C): H 7.900 7.900 8.094 -0.194 RESID 45 (A): N 120.487 120.487 122.578 -2.091 RESID 45 (A): HA 4.000 4.000 3.990 0.010 RESID 45 (A): C 173.506 173.506 179.274 -5.768 RESID 45 (A): CA 55.320 55.320 55.455 -0.135 RESID 45 (A): CB 17.940 17.940 18.436 -0.496 RESID 45 (A): H 7.250 7.250 8.619 -1.369 RESID 46 (K): N 119.267 119.267 118.463 0.804 RESID 46 (K): HA 3.947 3.947 3.913 0.034 RESID 46 (K): C 179.561 179.561 178.875 0.686 RESID 46 (K): H 8.102 8.102 8.214 -0.112 RESID 47 (M): N 118.009 118.009 119.022 -1.013 RESID 47 (M): HA 4.214 4.214 4.111 0.103 RESID 47 (M): C 179.526 179.526 177.819 1.707 RESID 47 (M): CA 57.195 57.195 58.741 -1.546 RESID 47 (M): CB 30.945 30.945 32.655 -1.710 RESID 47 (M): H 8.585 8.585 8.028 0.557 RESID 48 (R): N 119.962 119.962 119.512 0.450 RESID 48 (R): HA 3.856 3.856 3.909 -0.053 RESID 48 (R): C 178.875 178.875 178.167 0.708 RESID 48 (R): CA 60.945 60.945 59.379 1.566 RESID 48 (R): CB 30.477 30.477 29.811 0.666 RESID 48 (R): H 8.190 8.190 8.438 -0.248 RESID 49 (A): N 120.640 120.640 120.499 0.141 RESID 49 (A): HA 3.743 3.743 4.176 -0.433 RESID 49 (A): C 180.169 180.169 178.983 1.186 RESID 49 (A): CA 54.851 54.851 54.484 0.367 RESID 49 (A): CB 17.821 17.821 18.892 -1.071 RESID 49 (A): H 7.671 7.671 8.190 -0.519 RESID 50 (N): N 116.063 116.063 117.360 -1.297 RESID 50 (N): HA 4.474 4.474 4.450 0.024 RESID 50 (N): C 177.084 177.084 176.340 0.744 RESID 50 (N): CA 55.789 55.789 56.005 -0.216 RESID 50 (N): CB 38.914 38.914 38.859 0.055 RESID 50 (N): H 7.893 7.893 8.090 -0.197 RESID 51 (C): N 116.884 116.884 116.889 -0.005 RESID 51 (C): HA 4.306 4.306 4.307 -0.001 RESID 51 (C): C 175.002 175.002 177.017 -2.015 RESID 51 (C): CA 61.414 61.414 60.194 1.220 RESID 51 (C): CB 27.664 27.664 28.567 -0.903 RESID 51 (C): H 7.770 7.770 8.388 -0.618 RESID 52 (Q): N 117.831 117.831 119.727 -1.896 RESID 52 (Q): HA 4.228 4.228 3.976 0.252 RESID 52 (Q): CA 56.726 56.726 58.353 -1.627 RESID 52 (Q): CB 29.070 29.070 28.411 0.659 RESID 52 (Q): H 7.796 7.796 7.674 0.122 RESID 53 (K): N 118.841 118.841 118.361 0.480 RESID 53 (K): CA 57.195 57.195 57.778 -0.583 RESID 53 (K): CB 33.289 33.289 32.902 0.387 RESID 53 (K): H 7.686 7.686 7.635 0.051 RESID 55 (T): HA 4.304 4.304 4.205 0.099 RESID 55 (T): CA 63.757 63.757 63.873 -0.116 RESID 55 (T): CB 68.914 68.914 68.847 0.067 RESID 56 (E): N 120.861 120.861 120.508 0.353 RESID 56 (E): HA 4.147 4.147 3.974 0.173 RESID 56 (E): C 177.656 177.656 178.370 -0.714 RESID 56 (E): CA 58.133 58.133 59.644 -1.511 RESID 56 (E): CB 30.008 30.008 29.252 0.756 RESID 56 (E): H 8.311 8.311 8.569 -0.258 RESID 57 (Q): N 118.397 118.397 115.204 3.193 RESID 57 (Q): HA 4.142 4.142 4.261 -0.119 RESID 57 (Q): C 177.275 177.275 177.044 0.231 RESID 57 (Q): CA 57.664 57.664 57.015 0.649 RESID 57 (Q): CB 29.070 29.070 28.909 0.161 RESID 57 (Q): H 7.899 7.899 8.026 -0.127 RESID 58 (M): N 118.897 118.897 118.086 0.811 RESID 58 (M): HA 4.350 4.350 4.221 0.129 RESID 58 (M): C 177.172 177.172 177.532 -0.360 RESID 58 (M): CA 56.726 56.726 57.275 -0.549 RESID 58 (M): CB 32.196 32.196 32.589 -0.393 RESID 58 (M): H 8.036 8.036 7.598 0.438 RESID 59 (K): N 119.779 119.779 117.518 2.261 RESID 59 (K): HA 4.231 4.231 4.052 0.179 RESID 59 (K): C 176.676 176.676 177.271 -0.595 RESID 59 (K): CA 57.195 57.195 58.233 -1.038 RESID 59 (K): CB 32.820 32.820 32.354 0.466 RESID 59 (K): H 7.901 7.901 8.065 -0.164 RESID 60 (K): N 119.993 119.993 119.850 0.143 RESID 60 (K): HA 4.335 4.335 4.371 -0.036 RESID 60 (K): C 176.336 176.336 174.824 1.512 RESID 60 (K): CA 56.258 56.258 55.741 0.517 RESID 60 (K): CB 32.820 32.820 33.986 -1.166 RESID 60 (K): H 7.877 7.877 7.607 0.270 RESID 61 (V): N 122.649 122.649 123.456 -0.807 RESID 61 (V): HA 4.380 4.380 4.603 -0.223 RESID 61 (V): C 174.210 174.210 174.166 0.044 RESID 61 (V): CA 60.000 60.000 57.937 2.063 RESID 61 (V): CB 32.350 32.350 32.852 -0.502 RESID 61 (V): H 7.708 7.708 8.261 -0.553 RESID 62 (P): HA 4.663 4.663 4.652 0.011 RESID 62 (P): C 176.656 176.656 176.164 0.492 RESID 62 (P): CA 62.820 62.820 62.683 0.137 RESID 62 (P): CB 31.883 31.883 32.216 -0.333 RESID 63 (T): N 117.155 117.155 120.824 -3.669 RESID 63 (T): HA 4.830 4.830 4.838 -0.008 RESID 63 (T): C 174.682 174.682 173.743 0.939 RESID 63 (T): CA 62.820 62.820 63.187 -0.367 RESID 63 (T): CB 69.382 69.382 70.315 -0.933 RESID 63 (T): H 8.303 8.303 8.516 -0.213 RESID 64 (I): N 121.004 121.004 120.156 0.848 RESID 64 (I): CA 58.600 58.600 58.748 -0.148 RESID 64 (I): CB 42.690 42.690 42.099 0.591 RESID 64 (I): H 9.348 9.348 8.760 0.588 RESID 65 (I): HA 4.740 4.740 4.135 0.605 RESID 65 (I): C 175.378 175.378 174.602 0.776 RESID 65 (I): CA 60.080 60.080 61.032 -0.952 RESID 65 (I): CB 38.750 38.750 37.868 0.882 RESID 66 (L): N 110.343 110.343 129.701 -19.358 RESID 66 (L): HA 4.850 4.850 4.994 -0.144 RESID 66 (L): C 174.982 174.982 175.661 -0.679 RESID 66 (L): CA 53.910 53.910 54.321 -0.411 RESID 66 (L): CB 44.230 44.230 42.734 1.496 RESID 66 (L): H 9.610 9.610 9.271 0.339 RESID 67 (S): N 120.990 120.990 119.314 1.676 RESID 67 (S): HA 5.405 5.405 4.765 0.640 RESID 67 (S): C 174.405 174.405 172.882 1.523 RESID 67 (S): CA 57.195 57.195 57.076 0.119 RESID 67 (S): CB 64.695 64.695 64.769 -0.074 RESID 67 (S): H 9.260 9.260 8.817 0.443 RESID 68 (V): N 128.176 128.176 125.782 2.394 RESID 68 (V): HA 4.493 4.493 4.437 0.056 RESID 68 (V): C 173.891 173.891 173.239 0.652 RESID 68 (V): CA 62.350 62.350 60.527 1.823 RESID 68 (V): CB 33.750 33.750 34.247 -0.497 RESID 68 (V): H 9.225 9.225 8.647 0.578 RESID 69 (S): N 121.697 121.697 124.431 -2.734 RESID 69 (S): HA 4.837 4.837 4.959 -0.122 RESID 69 (S): C 173.188 173.188 174.997 -1.809 RESID 69 (S): CA 57.195 57.195 56.120 1.075 RESID 69 (S): CB 67.976 67.976 65.916 2.060 RESID 69 (S): H 8.869 8.869 8.572 0.297 RESID 70 (A): N 118.689 118.689 124.229 -5.540 RESID 70 (A): HA 4.150 4.150 4.233 -0.083 RESID 70 (A): C 176.714 176.714 177.462 -0.748 RESID 70 (A): CA 53.910 53.910 53.773 0.137 RESID 70 (A): CB 18.600 18.600 18.329 0.271 RESID 70 (A): H 8.810 8.810 8.664 0.146 RESID 71 (K): N 112.633 112.633 117.400 -4.767 RESID 71 (K): HA 4.275 4.275 4.366 -0.091 RESID 71 (K): C 177.033 177.033 175.951 1.082 RESID 71 (K): CA 57.195 57.195 55.001 2.194 RESID 71 (K): CB 33.289 33.289 33.139 0.151 RESID 71 (K): H 7.830 7.830 7.652 0.178 RESID 72 (G): N 108.432 108.432 106.878 1.554 RESID 72 (G): CA 45.476 45.476 45.134 0.342 RESID 72 (G): H 7.685 7.685 7.553 0.132 RESID 73 (V): N 120.414 120.414 117.532 2.882 RESID 73 (V): HA 5.000 5.000 4.866 0.134 RESID 73 (V): CA 60.470 60.470 59.103 1.367 RESID 73 (V): CB 35.630 35.630 34.297 1.333 RESID 73 (V): H 8.620 8.620 8.070 0.550 RESID 74 (K): N 125.257 125.257 124.463 0.794 RESID 74 (K): HA 5.016 5.016 4.092 0.924 RESID 74 (K): CA 54.383 54.383 53.987 0.396 RESID 74 (K): CB 36.570 36.570 36.041 0.529 RESID 74 (K): H 8.783 8.783 7.978 0.805 RESID 75 (F): N 119.414 119.414 118.067 1.347 RESID 75 (F): HA 5.700 5.700 5.397 0.303 RESID 75 (F): CA 53.920 53.920 56.564 -2.644 RESID 75 (F): CB 40.610 40.610 41.834 -1.224 RESID 75 (F): H 8.432 8.432 8.926 -0.494 RESID 76 (I): N 121.430 121.430 120.421 1.009 RESID 76 (I): HA 4.840 4.840 4.566 0.274 RESID 76 (I): C 175.249 175.249 174.242 1.007 RESID 76 (I): CA 59.070 59.070 59.623 -0.553 RESID 76 (I): CB 41.220 41.220 41.688 -0.468 RESID 76 (I): H 8.960 8.960 8.412 0.548 RESID 77 (D): N 125.744 125.744 123.565 2.179 RESID 77 (D): HA 4.563 4.563 4.884 -0.321 RESID 77 (D): C 177.569 177.569 175.731 1.838 RESID 77 (D): CA 55.789 55.789 52.868 2.921 RESID 77 (D): CB 43.601 43.601 42.845 0.756 RESID 77 (D): H 8.750 8.750 8.230 0.520 RESID 78 (A): N 128.632 128.632 128.395 0.237 RESID 78 (A): HA 3.970 3.970 4.307 -0.337 RESID 78 (A): C 178.052 178.052 178.065 -0.013 RESID 78 (A): CA 54.830 54.830 54.092 0.739 RESID 78 (A): CB 18.793 18.793 18.465 0.328 RESID 78 (A): H 8.700 8.700 8.834 -0.134 RESID 79 (T): N 113.087 113.087 114.518 -1.431 RESID 79 (T): HA 4.194 4.194 4.276 -0.082 RESID 79 (T): C 175.587 175.587 175.768 -0.181 RESID 79 (T): CA 64.695 64.695 64.845 -0.150 RESID 79 (T): CB 69.382 69.382 69.317 0.065 RESID 79 (T): H 8.779 8.779 8.526 0.253 RESID 80 (N): N 118.434 118.434 116.116 2.318 RESID 80 (N): HA 4.737 4.737 4.834 -0.097 RESID 80 (N): CA 53.445 53.445 52.904 0.541 RESID 80 (N): CB 39.383 39.383 39.969 -0.586 RESID 80 (N): H 8.584 8.584 8.402 0.182 RESID 81 (K): N 112.429 112.429 114.241 -1.812 RESID 81 (K): C 174.909 174.909 175.452 -0.543 RESID 81 (K): CA 57.664 57.664 57.567 0.097 RESID 81 (K): CB 28.602 28.602 29.774 -1.172 RESID 81 (K): H 7.966 7.966 8.521 -0.555 RESID 82 (N): N 116.806 116.806 116.336 0.470 RESID 82 (N): HA 4.590 4.590 4.762 -0.172 RESID 82 (N): C 174.999 174.999 174.163 0.836 RESID 82 (N): CA 52.976 52.976 52.250 0.726 RESID 82 (N): CB 38.445 38.445 39.459 -1.014 RESID 82 (N): H 8.455 8.455 8.021 0.434 RESID 83 (I): N 122.447 122.447 117.605 4.842 RESID 83 (I): HA 4.030 4.030 4.351 -0.321 RESID 83 (I): C 176.572 176.572 175.310 1.262 RESID 83 (I): CA 62.350 62.350 61.784 0.566 RESID 83 (I): CB 37.970 37.970 38.382 -0.412 RESID 83 (I): H 8.650 8.650 8.311 0.339 RESID 84 (I): N 129.339 129.339 128.945 0.394 RESID 84 (I): HA 3.920 3.920 4.424 -0.504 RESID 84 (I): C 175.873 175.873 176.982 -1.109 RESID 84 (I): CA 62.810 62.810 61.012 1.798 RESID 84 (I): CB 38.840 38.840 38.257 0.583 RESID 84 (I): H 8.930 8.930 8.462 0.468 RESID 85 (A): N 118.867 118.867 119.941 -1.074 RESID 85 (A): C 174.100 174.100 174.856 -0.756 RESID 85 (A): CA 51.570 51.570 52.486 -0.916 RESID 85 (A): H 7.048 7.048 8.346 -1.298 RESID 87 (H): HA 5.154 5.154 5.088 0.066 RESID 87 (H): C 174.986 174.986 173.799 1.187 RESID 87 (H): CB 34.350 34.350 32.057 2.293 RESID 88 (E): N 125.372 125.372 122.152 3.220 RESID 88 (E): HA 4.521 4.521 4.358 0.163 RESID 88 (E): C 179.047 179.047 177.864 1.183 RESID 88 (E): CA 56.726 56.726 56.561 0.165 RESID 88 (E): CB 30.477 30.477 30.385 0.092 RESID 88 (E): H 9.106 9.106 8.833 0.273 RESID 89 (I): N 124.132 124.132 124.361 -0.229 RESID 89 (I): HA 4.019 4.019 3.877 0.142 RESID 89 (I): C 176.095 176.095 177.435 -1.340 RESID 89 (I): CA 62.351 62.351 66.003 -3.652 RESID 89 (I): CB 38.914 38.914 38.324 0.591 RESID 89 (I): H 8.055 8.055 8.934 -0.879 RESID 90 (R): N 116.949 116.949 116.601 0.348 RESID 90 (R): HA 4.338 4.338 4.185 0.153 RESID 90 (R): C 176.578 176.578 176.408 0.170 RESID 90 (R): CA 57.664 57.664 58.252 -0.588 RESID 90 (R): CB 29.070 29.070 29.328 -0.258 RESID 90 (R): H 8.045 8.045 8.484 -0.439 RESID 91 (N): N 116.320 116.320 116.687 -0.367 RESID 91 (N): HA 5.153 5.153 4.784 0.369 RESID 91 (N): C 174.595 174.595 175.366 -0.771 RESID 91 (N): CA 52.508 52.508 53.883 -1.375 RESID 91 (N): CB 39.852 39.852 39.554 0.298 RESID 91 (N): H 8.067 8.067 8.027 0.040 RESID 92 (I): N 122.441 122.441 120.653 1.788 RESID 92 (I): HA 5.073 5.073 3.734 1.339 RESID 92 (I): C 175.229 175.229 176.136 -0.907 RESID 92 (I): CA 61.880 61.880 62.901 -1.021 RESID 92 (I): CB 39.850 39.850 37.868 1.982 RESID 92 (I): H 7.483 7.483 7.848 -0.365 RESID 93 (S): N 120.329 120.329 124.552 -4.223 RESID 93 (S): HA 4.684 4.684 4.239 0.445 RESID 93 (S): C 180.744 180.744 173.970 6.774 RESID 93 (S): CA 57.664 57.664 60.462 -2.798 RESID 93 (S): CB 66.570 66.570 64.474 2.096 RESID 93 (S): H 9.545 9.545 8.356 1.189 RESID 94 (C): N 110.900 110.900 115.247 -4.347 RESID 94 (C): HA 3.812 3.812 4.436 -0.624 RESID 94 (C): C 173.973 173.973 172.448 1.525 RESID 94 (C): CA 59.539 59.539 58.330 1.209 RESID 94 (C): CB 26.258 26.258 30.143 -3.885 RESID 94 (C): H 8.858 8.858 8.074 0.784 RESID 95 (A): N 121.379 121.379 122.204 -0.825 RESID 95 (A): HA 4.430 4.430 4.591 -0.161 RESID 95 (A): C 178.098 178.098 174.924 3.174 RESID 95 (A): CA 52.650 52.650 51.493 1.157 RESID 95 (A): CB 19.300 19.300 21.860 -2.560 RESID 95 (A): H 8.360 8.360 8.157 0.203 RESID 96 (A): N 122.576 122.576 121.342 1.234 RESID 96 (A): HA 4.680 4.680 4.738 -0.058 RESID 96 (A): C 175.716 175.716 174.453 1.263 RESID 96 (A): CA 52.440 52.440 51.975 0.465 RESID 96 (A): CB 22.700 22.700 22.072 0.628 RESID 96 (A): H 9.080 9.080 8.758 0.322 RESID 97 (Q): N 116.903 116.903 120.165 -3.262 RESID 97 (Q): HA 4.930 4.930 4.666 0.264 RESID 97 (Q): C 175.270 175.270 174.331 0.939 RESID 97 (Q): CA 54.851 54.851 53.527 1.324 RESID 97 (Q): CB 33.758 33.758 31.640 2.119 RESID 97 (Q): H 8.369 8.369 8.451 -0.082 RESID 98 (D): N 124.971 124.971 121.082 3.889 RESID 98 (D): C 175.217 175.217 175.843 -0.626 RESID 98 (D): CA 52.039 52.039 51.724 0.315 RESID 98 (D): CB 42.195 42.195 41.532 0.663 RESID 98 (D): H 8.395 8.395 8.347 0.048 RESID 99 (P): HA 4.234 4.234 4.408 -0.174 RESID 99 (P): C 178.433 178.433 177.214 1.219 RESID 99 (P): CA 64.695 64.695 64.674 0.021 RESID 99 (P): CB 32.352 32.352 32.143 0.209 RESID 100 (E): N 116.223 116.223 119.210 -2.987 RESID 100 (E): HA 4.220 4.220 4.134 0.086 RESID 100 (E): C 176.678 176.678 175.757 0.921 RESID 100 (E): CA 56.726 56.726 58.202 -1.476 RESID 100 (E): CB 30.945 30.945 28.852 2.093 RESID 100 (E): H 8.643 8.643 8.727 -0.084 RESID 101 (D): N 119.053 119.053 118.641 0.412 RESID 101 (D): HA 4.543 4.543 4.938 -0.395 RESID 101 (D): C 174.771 174.771 176.263 -1.492 RESID 101 (D): CA 53.914 53.914 53.261 0.653 RESID 101 (D): CB 40.789 40.789 40.490 0.299 RESID 101 (D): H 7.597 7.597 8.126 -0.529 RESID 102 (L): N 123.986 123.986 119.879 4.107 RESID 102 (L): HA 4.390 4.390 4.186 0.204 RESID 102 (L): C 177.141 177.141 177.987 -0.846 RESID 102 (L): CA 57.660 57.660 57.819 -0.159 RESID 102 (L): CB 42.660 42.660 41.827 0.833 RESID 102 (L): H 8.534 8.534 7.762 0.772 RESID 103 (S): N 112.339 112.339 110.757 1.582 RESID 103 (S): HA 4.290 4.290 4.336 -0.046 RESID 103 (S): C 174.106 174.106 174.966 -0.860 RESID 103 (S): CA 60.945 60.945 60.762 0.183 RESID 103 (S): CB 63.757 63.757 63.411 0.346 RESID 103 (S): H 7.867 7.867 8.120 -0.253 RESID 104 (T): N 123.070 123.070 117.956 5.114 RESID 104 (T): HA 5.373 5.373 4.510 0.863 RESID 104 (T): C 180.693 180.693 172.715 7.978 RESID 104 (T): CA 63.289 63.289 62.981 0.308 RESID 104 (T): CB 69.382 69.382 70.345 -0.963 RESID 104 (T): H 8.830 8.830 7.923 0.907 RESID 105 (F): N 122.582 122.582 123.393 -0.811 RESID 105 (F): HA 5.470 5.470 4.851 0.619 RESID 105 (F): C 179.211 179.211 172.042 7.169 RESID 105 (F): CA 55.320 55.320 55.861 -0.541 RESID 105 (F): CB 41.790 41.790 42.124 -0.334 RESID 105 (F): H 9.170 9.170 8.680 0.490 RESID 106 (A): N 119.567 119.567 121.547 -1.980 RESID 106 (A): C 175.603 175.603 174.971 0.632 RESID 106 (A): H 8.770 8.770 9.127 -0.357 RESID 107 (Y): N 109.933 109.933 117.436 -7.503 RESID 107 (Y): HA 4.920 4.920 4.923 -0.003 RESID 107 (Y): C 180.426 180.426 172.460 7.966 RESID 107 (Y): CA 57.080 57.080 55.609 1.471 RESID 107 (Y): CB 40.789 40.789 40.744 0.045 RESID 107 (Y): H 7.950 7.950 8.740 -0.790 RESID 108 (I): N 120.613 120.613 119.297 1.316 RESID 108 (I): HA 5.370 5.370 4.683 0.687 RESID 108 (I): C 176.212 176.212 175.528 0.684 RESID 108 (I): CA 59.540 59.540 59.877 -0.337 RESID 108 (I): CB 39.380 39.380 40.922 -1.542 RESID 108 (I): H 8.869 8.869 8.516 0.353 RESID 109 (T): N 116.505 116.505 114.654 1.851 RESID 109 (T): HA 5.669 5.669 4.737 0.932 RESID 109 (T): C 173.505 173.505 173.129 0.376 RESID 109 (T): CA 59.070 59.070 60.163 -1.093 RESID 109 (T): H 9.489 9.489 8.083 1.406 RESID 110 (K): N 122.960 122.960 120.425 2.535 RESID 110 (K): HA 4.460 4.460 4.478 -0.018 RESID 110 (K): C 175.937 175.937 176.176 -0.239 RESID 110 (K): CA 55.789 55.789 56.541 -0.752 RESID 110 (K): CB 34.227 34.227 33.520 0.707 RESID 110 (K): H 7.831 7.831 8.399 -0.568 RESID 111 (D): N 127.409 127.409 120.947 6.462 RESID 111 (D): HA 4.781 4.781 4.741 0.040 RESID 111 (D): C 176.396 176.396 177.144 -0.748 RESID 111 (D): CA 53.914 53.914 52.914 1.000 RESID 111 (D): CB 43.133 43.133 42.332 0.801 RESID 111 (D): H 8.769 8.769 8.664 0.105 RESID 112 (L): N 125.913 125.913 121.955 3.958 RESID 112 (L): HA 4.150 4.150 4.089 0.061 RESID 112 (L): C 178.553 178.553 177.889 0.664 RESID 112 (L): CA 57.190 57.190 57.267 -0.076 RESID 112 (L): CB 41.790 41.790 42.172 -0.382 RESID 112 (L): H 8.593 8.593 8.474 0.119 RESID 113 (K): N 117.189 117.189 118.763 -1.574 RESID 113 (K): HA 4.262 4.262 4.250 0.012 RESID 113 (K): C 177.180 177.180 176.438 0.742 RESID 113 (K): CA 58.133 58.133 56.135 1.998 RESID 113 (K): CB 32.820 32.820 32.712 0.107 RESID 113 (K): H 8.207 8.207 7.984 0.223 RESID 114 (S): N 112.492 112.492 111.913 0.579 RESID 114 (S): CA 58.601 58.601 58.829 -0.228 RESID 114 (S): CB 65.164 65.164 61.585 3.579 RESID 114 (S): H 7.755 7.755 8.432 -0.677 RESID 115 (N): HA 4.389 4.389 4.937 -0.548 RESID 115 (N): C 174.203 174.203 174.230 -0.027 RESID 115 (N): CA 54.383 54.383 53.427 0.956 RESID 115 (N): CB 37.977 37.977 39.799 -1.822 RESID 116 (H): N 116.822 116.822 116.777 0.045 RESID 116 (H): HA 4.930 4.930 4.687 0.243 RESID 116 (H): C 173.898 173.898 173.485 0.413 RESID 116 (H): CA 54.910 54.910 56.291 -1.381 RESID 116 (H): CB 32.650 32.650 31.664 0.986 RESID 116 (H): H 7.690 7.690 7.730 -0.040 RESID 117 (H): N 118.253 118.253 121.578 -3.325 RESID 117 (H): HA 5.320 5.320 4.840 0.480 RESID 117 (H): C 173.695 173.695 173.299 0.396 RESID 117 (H): CA 56.350 56.350 54.569 1.781 RESID 117 (H): CB 32.350 32.350 30.697 1.653 RESID 117 (H): H 8.340 8.340 8.598 -0.258 RESID 118 (Y): N 118.301 118.301 125.274 -6.973 RESID 118 (Y): HA 5.010 5.010 4.502 0.508 RESID 118 (Y): C 173.530 173.530 174.247 -0.717 RESID 118 (Y): CA 56.730 56.730 57.361 -0.631 RESID 118 (Y): CB 43.240 43.240 40.158 3.082 RESID 118 (Y): H 9.080 9.080 8.647 0.433 RESID 119 (C): N 121.015 121.015 123.104 -2.089 RESID 119 (C): HA 5.063 5.063 4.492 0.571 RESID 119 (C): C 180.664 180.664 173.218 7.446 RESID 119 (C): CA 56.726 56.726 56.628 0.098 RESID 119 (C): CB 29.539 29.539 28.896 0.643 RESID 119 (C): H 9.120 9.120 8.884 0.236 RESID 120 (H): N 110.134 110.134 128.643 -18.509 RESID 120 (H): HA 4.699 4.699 4.478 0.221 RESID 120 (H): C 180.776 180.776 173.058 7.718 RESID 120 (H): CA 55.320 55.320 54.321 0.999 RESID 120 (H): CB 32.352 32.352 31.926 0.426 RESID 120 (H): H 8.482 8.482 8.630 -0.148 RESID 121 (V): N 120.855 120.855 124.561 -3.706 RESID 121 (V): HA 4.350 4.350 4.101 0.249 RESID 121 (V): C 173.419 173.419 172.769 0.650 RESID 121 (V): CA 61.410 61.410 60.322 1.088 RESID 121 (V): CB 33.280 33.280 33.478 -0.198 RESID 121 (V): H 7.929 7.929 8.552 -0.623 RESID 122 (F): N 124.384 124.384 127.333 -2.949 RESID 122 (F): HA 5.420 5.420 5.244 0.176 RESID 122 (F): C 174.876 174.876 174.399 0.477 RESID 122 (F): CA 55.320 55.320 54.318 1.002 RESID 122 (F): CB 44.540 44.540 43.130 1.409 RESID 122 (F): H 8.910 8.910 8.766 0.144 RESID 123 (T): N 112.451 112.451 112.084 0.367 RESID 123 (T): HA 5.147 5.147 4.822 0.325 RESID 123 (T): C 174.096 174.096 172.917 1.179 RESID 123 (T): CA 61.843 61.843 59.770 2.073 RESID 123 (T): CB 71.218 71.218 71.386 -0.168 RESID 123 (T): H 8.668 8.668 8.968 -0.300 RESID 124 (A): N 128.922 128.922 125.756 3.166 RESID 124 (A): HA 4.720 4.720 4.357 0.363 RESID 124 (A): C 177.168 177.168 176.953 0.215 RESID 124 (A): CA 50.890 50.890 50.697 0.193 RESID 124 (A): CB 21.100 21.100 21.242 -0.142 RESID 124 (A): H 9.180 9.180 8.410 0.770 RESID 125 (F): N 115.427 115.427 117.657 -2.230 RESID 125 (F): HA 4.290 4.290 4.494 -0.204 RESID 125 (F): C 174.703 174.703 175.965 -1.262 RESID 125 (F): CA 60.470 60.470 57.879 2.591 RESID 125 (F): CB 38.060 38.060 39.087 -1.027 RESID 125 (F): H 8.560 8.560 8.241 0.319 RESID 126 (D): N 115.745 115.745 119.372 -3.627 RESID 126 (D): HA 4.843 4.843 4.886 -0.043 RESID 126 (D): C 176.532 176.532 176.130 0.402 RESID 126 (D): CA 53.445 53.445 53.112 0.333 RESID 126 (D): CB 44.070 44.070 44.240 -0.170 RESID 126 (D): H 7.417 7.417 7.620 -0.203 RESID 127 (V): N 121.923 121.923 125.033 -3.110 RESID 127 (V): HA 3.590 3.590 3.768 -0.178 RESID 127 (V): C 176.863 176.863 177.186 -0.323 RESID 127 (V): CA 65.630 65.630 66.614 -0.984 RESID 127 (V): CB 31.830 31.830 32.158 -0.328 RESID 127 (V): H 8.508 8.508 8.736 -0.228 RESID 128 (N): N 118.851 118.851 117.291 1.560 RESID 128 (N): HA 4.476 4.476 4.346 0.130 RESID 128 (N): C 178.251 178.251 177.528 0.723 RESID 128 (N): CA 56.258 56.258 56.403 -0.145 RESID 128 (N): CB 37.977 37.977 38.227 -0.250 RESID 128 (N): H 8.207 8.207 8.194 0.013 RESID 129 (L): N 122.549 122.549 121.304 1.245 RESID 129 (L): HA 4.210 4.210 3.953 0.257 RESID 129 (L): C 178.003 178.003 178.415 -0.412 RESID 129 (L): CA 57.190 57.190 57.534 -0.344 RESID 129 (L): CB 41.790 41.790 40.663 1.127 RESID 129 (L): H 8.223 8.223 7.593 0.630 RESID 130 (A): N 120.036 120.036 121.918 -1.882 RESID 130 (A): HA 3.310 3.310 3.798 -0.488 RESID 130 (A): C 178.172 178.172 179.180 -1.008 RESID 130 (A): CA 55.780 55.780 55.303 0.477 RESID 130 (A): CB 19.070 19.070 18.185 0.885 RESID 130 (A): H 7.360 7.360 8.218 -0.858 RESID 131 (A): N 116.989 116.989 119.442 -2.453 RESID 131 (A): HA 3.710 3.710 4.035 -0.325 RESID 131 (A): C 180.163 180.163 179.757 0.406 RESID 131 (A): CA 55.780 55.780 54.589 1.191 RESID 131 (A): CB 17.830 17.830 18.141 -0.311 RESID 131 (A): H 7.360 7.360 8.239 -0.879 RESID 132 (E): N 119.462 119.462 118.574 0.888 RESID 132 (E): HA 3.888 3.888 4.078 -0.190 RESID 132 (E): C 179.243 179.243 178.672 0.571 RESID 132 (E): CA 59.539 59.539 58.896 0.643 RESID 132 (E): CB 29.539 29.539 29.815 -0.276 RESID 132 (E): H 7.673 7.673 8.154 -0.481 RESID 133 (I): N 123.218 123.218 120.386 2.832 RESID 133 (I): HA 2.780 2.780 3.535 -0.755 RESID 133 (I): C 177.421 177.421 178.151 -0.730 RESID 133 (I): CA 66.490 66.490 64.455 2.035 RESID 133 (I): CB 36.650 36.650 37.545 -0.895 RESID 133 (I): H 8.154 8.154 8.000 0.154 RESID 134 (I): N 118.244 118.244 119.727 -1.483 RESID 134 (I): HA 3.540 3.540 3.427 0.113 RESID 134 (I): C 179.385 179.385 177.796 1.589 RESID 134 (I): CA 63.280 63.280 64.385 -1.105 RESID 134 (I): CB 36.100 36.100 36.901 -0.801 RESID 134 (I): H 7.376 7.376 8.114 -0.738 RESID 135 (L): N 123.061 123.061 121.234 1.827 RESID 135 (L): HA 4.190 4.190 3.887 0.303 RESID 135 (L): C 179.858 179.858 178.709 1.149 RESID 135 (L): CA 58.190 58.190 58.580 -0.390 RESID 135 (L): CB 41.860 41.860 41.929 -0.069 RESID 135 (L): H 8.036 8.036 8.383 -0.347 RESID 136 (T): N 119.647 119.647 115.723 3.924 RESID 136 (T): HA 3.725 3.725 4.028 -0.303 RESID 136 (T): C 176.088 176.088 176.885 -0.797 RESID 136 (T): CA 58.601 58.601 66.705 -8.104 RESID 136 (T): CB 67.976 67.976 68.814 -0.838 RESID 136 (T): H 8.508 8.508 8.286 0.222 RESID 137 (L): N 123.182 123.182 121.519 1.663 RESID 137 (L): HA 3.740 3.740 3.866 -0.126 RESID 137 (L): C 178.341 178.341 178.951 -0.610 RESID 137 (L): CA 58.260 58.260 58.114 0.146 RESID 137 (L): CB 41.550 41.550 41.506 0.044 RESID 137 (L): H 8.520 8.520 8.400 0.120 RESID 138 (G): N 105.266 105.266 105.382 -0.116 RESID 138 (G): C 176.973 176.973 175.780 1.193 RESID 138 (G): CA 47.351 47.351 46.800 0.551 RESID 138 (G): H 7.858 7.858 8.174 -0.316 RESID 139 (Q): N 123.485 123.485 123.267 0.218 RESID 139 (Q): C 177.891 177.891 178.493 -0.602 RESID 139 (Q): CA 58.601 58.601 58.725 -0.124 RESID 139 (Q): CB 28.133 28.133 28.647 -0.514 RESID 139 (Q): H 8.195 8.195 8.543 -0.348 RESID 140 (A): N 122.754 122.754 122.056 0.698 RESID 140 (A): HA 3.709 3.709 4.136 -0.427 RESID 140 (A): C 178.987 178.987 179.306 -0.319 RESID 140 (A): CA 55.780 55.780 54.754 1.026 RESID 140 (A): CB 17.410 17.410 18.247 -0.837 RESID 140 (A): H 8.530 8.530 8.335 0.195 RESID 141 (F): N 116.275 116.275 118.867 -2.592 RESID 141 (F): HA 4.090 4.090 4.355 -0.265 RESID 141 (F): C 178.129 178.129 176.929 1.200 RESID 141 (F): CA 61.240 61.240 60.581 0.659 RESID 141 (F): CB 39.383 39.383 39.707 -0.324 RESID 141 (F): H 7.920 7.920 8.179 -0.259 RESID 142 (E): N 119.967 119.967 120.192 -0.225 RESID 142 (E): HA 4.227 4.227 4.023 0.204 RESID 142 (E): C 179.250 179.250 177.326 1.924 RESID 142 (E): CA 59.539 59.539 58.119 1.420 RESID 142 (E): CB 29.539 29.539 30.146 -0.608 RESID 142 (E): H 7.713 7.713 8.475 -0.762 RESID 143 (V): N 120.189 120.189 120.378 -0.189 RESID 143 (V): HA 3.683 3.683 3.648 0.035 RESID 143 (V): C 178.066 178.066 175.502 2.564 RESID 143 (V): CA 66.570 66.570 64.662 1.908 RESID 143 (V): CB 31.883 31.883 31.882 0.001 RESID 143 (V): H 8.608 8.608 7.465 1.143 RESID 144 (A): N 121.753 121.753 121.600 0.153 RESID 144 (A): HA 4.000 4.000 3.891 0.109 RESID 144 (A): C 180.776 180.776 176.912 3.864 RESID 144 (A): CA 55.780 55.780 52.434 3.346 RESID 144 (A): CB 18.770 18.770 18.860 -0.090 RESID 144 (A): H 8.399 8.399 7.215 1.184 RESID 145 (Y): N 119.962 119.962 120.124 -0.162 RESID 145 (Y): HA 4.190 4.190 4.398 -0.208 RESID 145 (Y): C 177.645 177.645 176.471 1.174 RESID 145 (Y): CA 60.880 60.880 58.366 2.514 RESID 145 (Y): CB 37.980 37.980 38.848 -0.868 RESID 145 (Y): H 8.190 8.190 7.948 0.242 N HA C CA CB H RESID 15 (I): ----- 0.017 0.166 -0.316 1.679 ----- RESID 16 (A): 0.605 0.039 -0.221 0.072 0.362 0.522 RESID 17 (Q): 0.624 0.288 -2.533 -0.705 1.433 -0.690 RESID 18 (S): -3.895 0.014 -0.089 -0.492 1.045 -0.361 RESID 19 (C): 1.305 -0.188 8.000 0.676 -0.347 0.363 RESID 20 (D): 2.225 ----- ----- -0.577 -2.408 -0.075 RESID 21 (Y): 1.328 -0.135 1.828 1.700 2.053 0.209 RESID 22 (K): 2.274 -0.190 0.330 1.075 -0.739 0.278 RESID 23 (A): -0.765 0.523 -0.718 1.080 -1.371 0.114 RESID 24 (A): -2.067 0.705 0.737 0.238 0.107 -0.190 RESID 25 (Y): -2.926 0.743 ----- -3.618 1.781 -0.254 RESID 26 (L): -1.062 -0.327 -0.852 0.355 -2.056 0.463 RESID 27 (G): 1.027 ----- 4.884 -1.506 ----- -2.149 RESID 28 (S): -3.224 0.675 ----- -1.355 -0.060 -0.423 RESID 29 (M): -4.241 0.015 -0.621 -0.050 0.539 -0.005 RESID 30 (L): 1.551 -0.260 0.755 1.497 1.272 0.158 RESID 31 (I): 1.413 -0.004 1.028 -1.630 -2.338 0.297 RESID 32 (K): ----- -0.369 0.545 3.014 -1.112 ----- RESID 33 (E): -2.776 0.356 -1.148 -2.236 2.115 -1.188 RESID 34 (L): 8.924 -0.694 1.368 0.973 -0.726 0.410 RESID 35 (R): 4.845 -0.016 1.110 -0.874 0.063 0.232 RESID 36 (G): -6.140 ----- ----- 0.362 ----- -0.806 RESID 37 (T): ----- -0.108 0.968 2.108 -0.388 ----- RESID 38 (E): 0.402 0.073 0.978 0.031 0.538 -0.296 RESID 39 (S): 1.903 ----- -0.748 1.093 ----- -0.655 RESID 40 (T): ----- 0.261 -0.606 -0.644 -0.761 ----- RESID 41 (Q): 1.475 -0.189 0.719 1.434 0.540 -0.408 RESID 42 (D): -0.259 0.023 -0.493 0.712 1.712 -0.187 RESID 43 (A): -1.133 -0.173 -0.105 0.529 1.109 -0.315 RESID 44 (C): -3.144 -0.074 -0.540 1.321 0.463 -0.194 RESID 45 (A): -2.091 0.010 -5.768 -0.135 -0.496 -1.369 RESID 46 (K): 0.804 0.034 0.686 ----- ----- -0.112 RESID 47 (M): -1.013 0.103 1.707 -1.546 -1.710 0.557 RESID 48 (R): 0.450 -0.053 0.708 1.566 0.666 -0.248 RESID 49 (A): 0.141 -0.433 1.186 0.367 -1.071 -0.519 RESID 50 (N): -1.297 0.024 0.744 -0.216 0.055 -0.197 RESID 51 (C): -0.005 -0.001 -2.015 1.220 -0.903 -0.618 RESID 52 (Q): -1.896 0.252 ----- -1.627 0.659 0.122 RESID 53 (K): 0.480 ----- ----- -0.583 0.387 0.051 RESID 55 (T): ----- 0.099 ----- -0.116 0.067 ----- RESID 56 (E): 0.353 0.173 -0.714 -1.511 0.756 -0.258 RESID 57 (Q): 3.193 -0.119 0.231 0.649 0.161 -0.127 RESID 58 (M): 0.811 0.129 -0.360 -0.549 -0.393 0.438 RESID 59 (K): 2.261 0.179 -0.595 -1.038 0.466 -0.164 RESID 60 (K): 0.143 -0.036 1.512 0.517 -1.166 0.270 RESID 61 (V): -0.807 -0.223 0.044 2.063 -0.502 -0.553 RESID 62 (P): ----- 0.011 0.492 0.137 -0.333 ----- RESID 63 (T): -3.669 -0.008 0.939 -0.367 -0.933 -0.213 RESID 64 (I): 0.848 ----- ----- -0.148 0.591 0.588 RESID 65 (I): ----- 0.605 0.776 -0.952 0.882 ----- RESID 66 (L): -19.358 -0.144 -0.679 -0.411 1.496 0.339 RESID 67 (S): 1.676 0.640 1.523 0.119 -0.074 0.443 RESID 68 (V): 2.394 0.056 0.652 1.823 -0.497 0.578 RESID 69 (S): -2.734 -0.122 -1.809 1.075 2.060 0.297 RESID 70 (A): -5.540 -0.083 -0.748 0.137 0.271 0.146 RESID 71 (K): -4.767 -0.091 1.082 2.194 0.151 0.178 RESID 72 (G): 1.554 ----- ----- 0.342 ----- 0.132 RESID 73 (V): 2.882 0.134 ----- 1.367 1.333 0.550 RESID 74 (K): 0.794 0.924 ----- 0.396 0.529 0.805 RESID 75 (F): 1.347 0.303 ----- -2.644 -1.224 -0.494 RESID 76 (I): 1.009 0.274 1.007 -0.553 -0.468 0.548 RESID 77 (D): 2.179 -0.321 1.838 2.921 0.756 0.520 RESID 78 (A): 0.237 -0.337 -0.013 0.739 0.328 -0.134 RESID 79 (T): -1.431 -0.082 -0.181 -0.150 0.065 0.253 RESID 80 (N): 2.318 -0.097 ----- 0.541 -0.586 0.182 RESID 81 (K): -1.812 ----- -0.543 0.097 -1.172 -0.555 RESID 82 (N): 0.470 -0.172 0.836 0.726 -1.014 0.434 RESID 83 (I): 4.842 -0.321 1.262 0.566 -0.412 0.339 RESID 84 (I): 0.394 -0.504 -1.109 1.798 0.583 0.468 RESID 85 (A): -1.074 ----- -0.756 -0.916 ----- -1.298 RESID 87 (H): ----- 0.066 1.187 ----- 2.293 ----- RESID 88 (E): 3.220 0.163 1.183 0.165 0.092 0.273 RESID 89 (I): -0.229 0.142 -1.340 -3.652 0.591 -0.879 RESID 90 (R): 0.348 0.153 0.170 -0.588 -0.258 -0.439 RESID 91 (N): -0.367 0.369 -0.771 -1.375 0.298 0.040 RESID 92 (I): 1.788 1.339 -0.907 -1.021 1.982 -0.365 RESID 93 (S): -4.223 0.445 6.774 -2.798 2.096 1.189 RESID 94 (C): -4.347 -0.624 1.525 1.209 -3.885 0.784 RESID 95 (A): -0.825 -0.161 3.174 1.157 -2.560 0.203 RESID 96 (A): 1.234 -0.058 1.263 0.465 0.628 0.322 RESID 97 (Q): -3.262 0.264 0.939 1.324 2.119 -0.082 RESID 98 (D): 3.889 ----- -0.626 0.315 0.663 0.048 RESID 99 (P): ----- -0.174 1.219 0.021 0.209 ----- RESID 100 (E): -2.987 0.086 0.921 -1.476 2.093 -0.084 RESID 101 (D): 0.412 -0.395 -1.492 0.653 0.299 -0.529 RESID 102 (L): 4.107 0.204 -0.846 -0.159 0.833 0.772 RESID 103 (S): 1.582 -0.046 -0.860 0.183 0.346 -0.253 RESID 104 (T): 5.114 0.863 7.978 0.308 -0.963 0.907 RESID 105 (F): -0.811 0.619 7.169 -0.541 -0.334 0.490 RESID 106 (A): -1.980 ----- 0.632 ----- ----- -0.357 RESID 107 (Y): -7.503 -0.003 7.966 1.471 0.045 -0.790 RESID 108 (I): 1.316 0.687 0.684 -0.337 -1.542 0.353 RESID 109 (T): 1.851 0.932 0.376 -1.093 ----- 1.406 RESID 110 (K): 2.535 -0.018 -0.239 -0.752 0.707 -0.568 RESID 111 (D): 6.462 0.040 -0.748 1.000 0.801 0.105 RESID 112 (L): 3.958 0.061 0.664 -0.076 -0.382 0.119 RESID 113 (K): -1.574 0.012 0.742 1.998 0.107 0.223 RESID 114 (S): 0.579 ----- ----- -0.228 3.579 -0.677 RESID 115 (N): ----- -0.548 -0.027 0.956 -1.822 ----- RESID 116 (H): 0.045 0.243 0.413 -1.381 0.986 -0.040 RESID 117 (H): -3.325 0.480 0.396 1.781 1.653 -0.258 RESID 118 (Y): -6.973 0.508 -0.717 -0.631 3.082 0.433 RESID 119 (C): -2.089 0.571 7.446 0.098 0.643 0.236 RESID 120 (H): -18.509 0.221 7.718 0.999 0.426 -0.148 RESID 121 (V): -3.706 0.249 0.650 1.088 -0.198 -0.623 RESID 122 (F): -2.949 0.176 0.477 1.002 1.409 0.144 RESID 123 (T): 0.367 0.325 1.179 2.073 -0.168 -0.300 RESID 124 (A): 3.166 0.363 0.215 0.193 -0.142 0.770 RESID 125 (F): -2.230 -0.204 -1.262 2.591 -1.027 0.319 RESID 126 (D): -3.627 -0.043 0.402 0.333 -0.170 -0.203 RESID 127 (V): -3.110 -0.178 -0.323 -0.984 -0.328 -0.228 RESID 128 (N): 1.560 0.130 0.723 -0.145 -0.250 0.013 RESID 129 (L): 1.245 0.257 -0.412 -0.344 1.127 0.630 RESID 130 (A): -1.882 -0.488 -1.008 0.477 0.885 -0.858 RESID 131 (A): -2.453 -0.325 0.406 1.191 -0.311 -0.879 RESID 132 (E): 0.888 -0.190 0.571 0.643 -0.276 -0.481 RESID 133 (I): 2.832 -0.755 -0.730 2.035 -0.895 0.154 RESID 134 (I): -1.483 0.113 1.589 -1.105 -0.801 -0.738 RESID 135 (L): 1.827 0.303 1.149 -0.390 -0.069 -0.347 RESID 136 (T): 3.924 -0.303 -0.797 -8.104 -0.838 0.222 RESID 137 (L): 1.663 -0.126 -0.610 0.146 0.044 0.120 RESID 138 (G): -0.116 ----- 1.193 0.551 ----- -0.316 RESID 139 (Q): 0.218 ----- -0.602 -0.124 -0.514 -0.348 RESID 140 (A): 0.698 -0.427 -0.319 1.026 -0.837 0.195 RESID 141 (F): -2.592 -0.265 1.200 0.659 -0.324 -0.259 RESID 142 (E): -0.225 0.204 1.924 1.420 -0.608 -0.762 RESID 143 (V): -0.189 0.035 2.564 1.908 0.001 1.143 RESID 144 (A): 0.153 0.109 3.864 3.346 -0.090 1.184 RESID 145 (Y): -0.162 -0.208 1.174 2.514 -0.868 0.242 DATA CS_STAT_INFO N RMS: 3.628 ppm Count: 120 Average Difference: 0.393 +/- 3.622 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 121 Average Difference: -0.055 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 2.257 ppm Count: 116 Average Difference: -0.722 +/- 2.147 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 127 Average Difference: -0.208 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 121 Average Difference: -0.099 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 120 Average Difference: 0.025 +/- 0.551 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 123.672 -2.894 RESID 13 (K): C 176.476 176.476 176.360 0.116 RESID 13 (K): CA 58.601 58.601 56.319 2.282 RESID 13 (K): CB 32.820 32.820 33.078 -0.258 RESID 13 (K): H 7.984 7.984 8.323 -0.339 RESID 15 (I): HA 3.820 3.820 3.979 -0.159 RESID 15 (I): C 176.376 176.376 175.631 0.745 RESID 15 (I): CA 63.570 63.570 62.369 1.201 RESID 15 (I): CB 39.380 39.380 37.652 1.728 RESID 16 (A): N 121.364 121.364 120.375 0.989 RESID 16 (A): HA 4.438 4.438 4.500 -0.062 RESID 16 (A): C 177.494 177.494 177.456 0.038 RESID 16 (A): CA 52.976 52.976 52.551 0.425 RESID 16 (A): CB 20.333 20.333 19.541 0.792 RESID 16 (A): H 8.081 8.081 7.840 0.241 RESID 17 (Q): N 118.109 118.109 116.450 1.659 RESID 17 (Q): HA 4.573 4.573 4.483 0.090 RESID 17 (Q): C 173.632 173.632 174.469 -0.837 RESID 17 (Q): CA 54.851 54.851 55.260 -0.409 RESID 17 (Q): CB 30.477 30.477 30.559 -0.082 RESID 17 (Q): H 7.550 7.550 8.166 -0.616 RESID 18 (S): N 112.384 112.384 113.118 -0.734 RESID 18 (S): HA 4.388 4.388 4.862 -0.474 RESID 18 (S): C 173.780 173.780 172.260 1.520 RESID 18 (S): CA 57.664 57.664 57.665 -0.001 RESID 18 (S): CB 65.164 65.164 65.350 -0.186 RESID 18 (S): H 7.666 7.666 7.984 -0.318 RESID 19 (C): N 120.116 120.116 121.469 -1.353 RESID 19 (C): HA 4.330 4.330 4.552 -0.222 RESID 19 (C): C 180.387 180.387 173.503 6.884 RESID 19 (C): CA 58.601 58.601 58.025 0.576 RESID 19 (C): CB 30.008 30.008 29.399 0.609 RESID 19 (C): H 8.835 8.835 8.619 0.216 RESID 20 (D): N 124.416 124.416 124.486 -0.070 RESID 20 (D): CA 52.976 52.976 52.277 0.699 RESID 20 (D): CB 42.195 42.195 44.385 -2.190 RESID 20 (D): H 7.847 7.847 8.231 -0.384 RESID 21 (Y): N 121.296 121.296 120.935 0.361 RESID 21 (Y): HA 4.730 4.730 4.713 0.017 RESID 21 (Y): C 175.793 175.793 174.227 1.566 RESID 21 (Y): CA 57.200 57.200 56.736 0.464 RESID 21 (Y): CB 43.240 43.240 42.788 0.452 RESID 21 (Y): H 9.070 9.070 8.704 0.366 RESID 22 (K): N 122.820 122.820 120.790 2.030 RESID 22 (K): HA 5.192 5.192 5.031 0.161 RESID 22 (K): C 175.793 175.793 174.863 0.930 RESID 22 (K): CA 56.258 56.258 55.479 0.779 RESID 22 (K): CB 33.758 33.758 33.271 0.487 RESID 22 (K): H 8.711 8.711 8.588 0.123 RESID 23 (A): N 123.073 123.073 127.044 -3.971 RESID 23 (A): HA 4.730 4.730 4.493 0.237 RESID 23 (A): C 174.515 174.515 175.758 -1.243 RESID 23 (A): CA 51.570 51.570 49.831 1.739 RESID 23 (A): CB 21.628 21.628 22.118 -0.490 RESID 23 (A): H 8.727 8.727 8.573 0.154 RESID 24 (A): N 122.486 122.486 126.972 -4.486 RESID 24 (A): HA 5.181 5.181 4.981 0.200 RESID 24 (A): C 176.835 176.835 176.553 0.282 RESID 24 (A): CA 51.570 51.570 51.156 0.414 RESID 24 (A): CB 20.120 20.120 20.136 -0.016 RESID 24 (A): H 8.675 8.675 8.787 -0.112 RESID 25 (Y): N 122.698 122.698 125.560 -2.862 RESID 25 (Y): HA 5.010 5.010 4.378 0.632 RESID 25 (Y): CA 54.340 54.340 58.080 -3.740 RESID 25 (Y): CB 39.850 39.850 37.780 2.070 RESID 25 (Y): H 8.270 8.270 8.387 -0.117 RESID 26 (L): N 127.997 127.997 127.734 0.263 RESID 26 (L): HA 3.920 3.920 4.265 -0.345 RESID 26 (L): C 175.983 175.983 176.975 -0.992 RESID 26 (L): CA 56.726 56.726 56.340 0.386 RESID 26 (L): CB 41.070 41.070 43.178 -2.108 RESID 26 (L): H 8.700 8.700 8.332 0.368 RESID 27 (G): N 102.901 102.901 102.299 0.602 RESID 27 (G): C 176.219 176.219 171.527 4.692 RESID 27 (G): CA 43.601 43.601 44.986 -1.385 RESID 27 (G): H 5.891 5.891 8.174 -2.283 RESID 28 (S): N 111.551 111.551 116.010 -4.459 RESID 28 (S): HA 5.785 5.785 5.443 0.342 RESID 28 (S): CA 56.258 56.258 56.993 -0.735 RESID 28 (S): CB 65.632 65.632 64.985 0.647 RESID 28 (S): H 7.981 7.981 8.408 -0.427 RESID 29 (M): N 119.493 119.493 125.427 -5.934 RESID 29 (M): HA 4.725 4.725 4.645 0.080 RESID 29 (M): C 174.143 174.143 174.651 -0.508 RESID 29 (M): CA 54.036 54.036 52.277 1.759 RESID 29 (M): CB 37.268 37.268 34.831 2.437 RESID 29 (M): H 8.704 8.704 8.619 0.085 RESID 30 (L): N 128.150 128.150 126.253 1.897 RESID 30 (L): HA 3.785 3.785 4.133 -0.348 RESID 30 (L): C 175.857 175.857 175.502 0.355 RESID 30 (L): CA 56.250 56.250 54.906 1.344 RESID 30 (L): CB 42.660 42.660 41.750 0.910 RESID 30 (L): H 8.630 8.630 8.442 0.188 RESID 31 (I): N 127.723 127.723 127.611 0.112 RESID 31 (I): HA 4.190 4.190 4.313 -0.123 RESID 31 (I): C 174.881 174.881 175.089 -0.208 RESID 31 (I): CA 57.660 57.660 59.151 -1.491 RESID 31 (I): CB 37.110 37.110 37.191 -0.081 RESID 31 (I): H 8.560 8.560 8.780 -0.220 RESID 32 (K): HA 4.055 4.055 4.494 -0.439 RESID 32 (K): C 176.272 176.272 176.426 -0.154 RESID 32 (K): CA 58.601 58.601 56.476 2.125 RESID 32 (K): CB 32.820 32.820 32.795 0.025 RESID 33 (E): N 118.638 118.638 115.389 3.249 RESID 33 (E): HA 4.388 4.388 4.012 0.376 RESID 33 (E): C 173.962 173.962 175.528 -1.566 RESID 33 (E): CA 54.851 54.851 57.292 -2.442 RESID 33 (E): CB 30.945 30.945 27.885 3.060 RESID 33 (E): H 7.723 7.723 9.045 -1.322 RESID 34 (L): N 126.535 126.535 117.715 8.820 RESID 34 (L): HA 3.945 3.945 4.317 -0.372 RESID 34 (L): C 176.870 176.870 176.302 0.568 RESID 34 (L): CA 54.850 54.850 55.970 -1.120 RESID 34 (L): CB 41.720 41.720 42.389 -0.668 RESID 34 (L): H 8.446 8.446 7.427 1.019 RESID 35 (R): N 128.447 128.447 124.368 4.079 RESID 35 (R): HA 4.555 4.555 4.499 0.056 RESID 35 (R): C 176.110 176.110 175.474 0.636 RESID 35 (R): CA 54.851 54.851 55.239 -0.388 RESID 35 (R): CB 30.477 30.477 31.618 -1.141 RESID 35 (R): H 8.680 8.680 8.602 0.078 RESID 36 (G): N 107.406 107.406 114.432 -7.026 RESID 36 (G): CA 45.906 45.906 44.564 1.342 RESID 36 (G): H 7.182 7.182 8.332 -1.150 RESID 37 (T): HA 4.060 4.060 4.068 -0.008 RESID 37 (T): C 176.634 176.634 175.519 1.115 RESID 37 (T): CA 65.632 65.632 63.715 1.917 RESID 37 (T): CB 68.445 68.445 69.011 -0.566 RESID 38 (E): N 122.251 122.251 121.853 0.398 RESID 38 (E): HA 4.126 4.126 3.917 0.209 RESID 38 (E): C 179.981 179.981 178.133 1.848 RESID 38 (E): CA 60.008 60.008 59.754 0.254 RESID 38 (E): CB 29.539 29.539 28.906 0.633 RESID 38 (E): H 8.450 8.450 8.584 -0.134 RESID 39 (S): N 115.966 115.966 113.498 2.468 RESID 39 (S): C 175.991 175.991 176.389 -0.398 RESID 39 (S): CA 62.820 62.820 61.922 0.897 RESID 39 (S): H 7.522 7.522 7.699 -0.177 RESID 40 (T): HA 4.049 4.049 4.024 0.025 RESID 40 (T): C 175.972 175.972 177.295 -1.323 RESID 40 (T): CA 66.101 66.101 65.393 0.708 RESID 40 (T): CB 67.976 67.976 68.229 -0.253 RESID 41 (Q): N 120.354 120.354 119.104 1.250 RESID 41 (Q): HA 3.759 3.759 4.191 -0.432 RESID 41 (Q): C 178.483 178.483 178.169 0.314 RESID 41 (Q): CA 60.476 60.476 59.010 1.466 RESID 41 (Q): CB 28.133 28.133 28.299 -0.166 RESID 41 (Q): H 8.271 8.271 8.210 0.061 RESID 42 (D): N 120.757 120.757 121.827 -1.070 RESID 42 (D): HA 4.359 4.359 4.404 -0.045 RESID 42 (D): C 177.480 177.480 177.698 -0.218 RESID 42 (D): CA 57.664 57.664 57.120 0.544 RESID 42 (D): CB 42.195 42.195 40.690 1.505 RESID 42 (D): H 7.954 7.954 7.873 0.081 RESID 43 (A): N 120.587 120.587 122.246 -1.659 RESID 43 (A): HA 3.990 3.990 4.196 -0.206 RESID 43 (A): C 179.767 179.767 179.577 0.190 RESID 43 (A): CA 55.320 55.320 55.166 0.154 RESID 43 (A): CB 19.230 19.230 18.369 0.861 RESID 43 (A): H 7.842 7.842 8.308 -0.466 RESID 44 (C): N 115.428 115.428 117.746 -2.318 RESID 44 (C): HA 3.895 3.895 4.030 -0.135 RESID 44 (C): C 176.076 176.076 176.471 -0.395 RESID 44 (C): CA 64.695 64.695 62.864 1.831 RESID 44 (C): CB 27.664 27.664 26.849 0.814 RESID 44 (C): H 7.900 7.900 8.396 -0.496 RESID 45 (A): N 120.487 120.487 122.529 -2.042 RESID 45 (A): HA 4.000 4.000 3.949 0.051 RESID 45 (A): C 173.506 173.506 178.939 -5.433 RESID 45 (A): CA 55.320 55.320 55.322 -0.002 RESID 45 (A): CB 17.940 17.940 18.122 -0.182 RESID 45 (A): H 7.250 7.250 8.192 -0.942 RESID 46 (K): N 119.267 119.267 119.685 -0.418 RESID 46 (K): HA 3.947 3.947 3.926 0.021 RESID 46 (K): C 179.561 179.561 178.958 0.603 RESID 46 (K): H 8.102 8.102 8.153 -0.051 RESID 47 (M): N 118.009 118.009 118.255 -0.246 RESID 47 (M): HA 4.214 4.214 4.097 0.117 RESID 47 (M): C 179.526 179.526 178.099 1.427 RESID 47 (M): CA 57.195 57.195 58.819 -1.623 RESID 47 (M): CB 30.945 30.945 32.610 -1.665 RESID 47 (M): H 8.585 8.585 8.361 0.224 RESID 48 (R): N 119.962 119.962 120.452 -0.490 RESID 48 (R): HA 3.856 3.856 3.967 -0.111 RESID 48 (R): C 178.875 178.875 177.351 1.524 RESID 48 (R): CA 60.945 60.945 58.549 2.396 RESID 48 (R): CB 30.477 30.477 29.530 0.947 RESID 48 (R): H 8.190 8.190 8.226 -0.036 RESID 49 (A): N 120.640 120.640 117.849 2.791 RESID 49 (A): HA 3.743 3.743 4.296 -0.553 RESID 49 (A): C 180.169 180.169 180.379 -0.210 RESID 49 (A): CA 54.851 54.851 54.019 0.832 RESID 49 (A): CB 17.821 17.821 19.009 -1.188 RESID 49 (A): H 7.671 7.671 8.230 -0.559 RESID 50 (N): N 116.063 116.063 118.861 -2.798 RESID 50 (N): HA 4.474 4.474 4.514 -0.040 RESID 50 (N): C 177.084 177.084 177.335 -0.251 RESID 50 (N): CA 55.789 55.789 55.642 0.146 RESID 50 (N): CB 38.914 38.914 38.291 0.623 RESID 50 (N): H 7.893 7.893 8.428 -0.535 RESID 51 (C): N 116.884 116.884 117.915 -1.031 RESID 51 (C): HA 4.306 4.306 4.391 -0.085 RESID 51 (C): C 175.002 175.002 175.142 -0.140 RESID 51 (C): CA 61.414 61.414 58.831 2.583 RESID 51 (C): CB 27.664 27.664 27.153 0.511 RESID 51 (C): H 7.770 7.770 8.394 -0.624 RESID 52 (Q): N 117.831 117.831 120.819 -2.988 RESID 52 (Q): HA 4.228 4.228 4.128 0.100 RESID 52 (Q): CA 56.726 56.726 57.335 -0.609 RESID 52 (Q): CB 29.070 29.070 27.533 1.537 RESID 52 (Q): H 7.796 7.796 8.280 -0.484 RESID 53 (K): N 118.841 118.841 120.604 -1.763 RESID 53 (K): CA 57.195 57.195 57.526 -0.331 RESID 53 (K): CB 33.289 33.289 32.624 0.665 RESID 53 (K): H 7.686 7.686 7.668 0.018 RESID 55 (T): HA 4.304 4.304 4.235 0.069 RESID 55 (T): CA 63.757 63.757 63.893 -0.136 RESID 55 (T): CB 68.914 68.914 68.894 0.020 RESID 56 (E): N 120.861 120.861 118.759 2.102 RESID 56 (E): HA 4.147 4.147 4.117 0.029 RESID 56 (E): C 177.656 177.656 178.898 -1.242 RESID 56 (E): CA 58.133 58.133 58.220 -0.087 RESID 56 (E): CB 30.008 30.008 28.960 1.048 RESID 56 (E): H 8.311 8.311 8.467 -0.156 RESID 57 (Q): N 118.397 118.397 119.082 -0.685 RESID 57 (Q): HA 4.142 4.142 4.115 0.027 RESID 57 (Q): C 177.275 177.275 178.473 -1.198 RESID 57 (Q): CA 57.664 57.664 58.062 -0.398 RESID 57 (Q): CB 29.070 29.070 28.224 0.846 RESID 57 (Q): H 7.899 7.899 7.876 0.023 RESID 58 (M): N 118.897 118.897 118.161 0.736 RESID 58 (M): HA 4.350 4.350 4.322 0.028 RESID 58 (M): C 177.172 177.172 176.836 0.336 RESID 58 (M): CA 56.726 56.726 57.896 -1.170 RESID 58 (M): CB 32.196 32.196 32.608 -0.412 RESID 58 (M): H 8.036 8.036 7.329 0.707 RESID 59 (K): N 119.779 119.779 115.130 4.649 RESID 59 (K): HA 4.231 4.231 4.496 -0.265 RESID 59 (K): C 176.676 176.676 176.901 -0.225 RESID 59 (K): CA 57.195 57.195 54.925 2.270 RESID 59 (K): CB 32.820 32.820 32.218 0.602 RESID 59 (K): H 7.901 7.901 7.704 0.197 RESID 60 (K): N 119.993 119.993 118.471 1.522 RESID 60 (K): HA 4.335 4.335 4.199 0.136 RESID 60 (K): C 176.336 176.336 177.274 -0.938 RESID 60 (K): CA 56.258 56.258 56.530 -0.272 RESID 60 (K): CB 32.820 32.820 33.086 -0.266 RESID 60 (K): H 7.877 7.877 7.627 0.250 RESID 61 (V): N 122.649 122.649 119.450 3.199 RESID 61 (V): HA 4.380 4.380 4.042 0.338 RESID 61 (V): C 174.210 174.210 174.795 -0.585 RESID 61 (V): CA 60.000 60.000 60.078 -0.078 RESID 61 (V): CB 32.350 32.350 30.215 2.135 RESID 61 (V): H 7.708 7.708 7.538 0.170 RESID 62 (P): HA 4.663 4.663 4.667 -0.004 RESID 62 (P): C 176.656 176.656 175.942 0.714 RESID 62 (P): CA 62.820 62.820 62.239 0.581 RESID 62 (P): CB 31.883 31.883 32.548 -0.665 RESID 63 (T): N 117.155 117.155 114.247 2.908 RESID 63 (T): HA 4.830 4.830 4.656 0.174 RESID 63 (T): C 174.682 174.682 173.240 1.442 RESID 63 (T): CA 62.820 62.820 62.545 0.275 RESID 63 (T): CB 69.382 69.382 70.219 -0.837 RESID 63 (T): H 8.303 8.303 8.267 0.036 RESID 64 (I): N 121.004 121.004 126.838 -5.834 RESID 64 (I): CA 58.600 58.600 57.935 0.664 RESID 64 (I): CB 42.690 42.690 41.336 1.354 RESID 64 (I): H 9.348 9.348 8.953 0.395 RESID 65 (I): HA 4.740 4.740 4.634 0.106 RESID 65 (I): C 175.378 175.378 174.954 0.424 RESID 65 (I): CA 60.080 60.080 60.549 -0.469 RESID 65 (I): CB 38.750 38.750 37.912 0.838 RESID 66 (L): N 110.343 110.343 130.372 -20.029 RESID 66 (L): HA 4.850 4.850 4.719 0.131 RESID 66 (L): C 174.982 174.982 175.785 -0.803 RESID 66 (L): CA 53.910 53.910 54.591 -0.681 RESID 66 (L): CB 44.230 44.230 42.940 1.290 RESID 66 (L): H 9.610 9.610 9.231 0.379 RESID 67 (S): N 120.990 120.990 120.351 0.639 RESID 67 (S): HA 5.405 5.405 5.103 0.302 RESID 67 (S): C 174.405 174.405 173.291 1.114 RESID 67 (S): CA 57.195 57.195 56.801 0.394 RESID 67 (S): CB 64.695 64.695 63.873 0.821 RESID 67 (S): H 9.260 9.260 9.060 0.200 RESID 68 (V): N 128.176 128.176 127.373 0.803 RESID 68 (V): HA 4.493 4.493 4.326 0.167 RESID 68 (V): C 173.891 173.891 173.728 0.163 RESID 68 (V): CA 62.350 62.350 60.868 1.482 RESID 68 (V): CB 33.750 33.750 32.560 1.190 RESID 68 (V): H 9.225 9.225 8.895 0.330 RESID 69 (S): N 121.697 121.697 124.025 -2.328 RESID 69 (S): HA 4.837 4.837 4.945 -0.108 RESID 69 (S): C 173.188 173.188 174.771 -1.583 RESID 69 (S): CA 57.195 57.195 56.283 0.912 RESID 69 (S): CB 67.976 67.976 66.001 1.975 RESID 69 (S): H 8.869 8.869 8.231 0.638 RESID 70 (A): N 118.689 118.689 126.913 -8.224 RESID 70 (A): HA 4.150 4.150 4.208 -0.058 RESID 70 (A): C 176.714 176.714 177.840 -1.126 RESID 70 (A): CA 53.910 53.910 53.833 0.077 RESID 70 (A): CB 18.600 18.600 18.465 0.135 RESID 70 (A): H 8.810 8.810 9.009 -0.199 RESID 71 (K): N 112.633 112.633 116.022 -3.389 RESID 71 (K): HA 4.275 4.275 4.472 -0.197 RESID 71 (K): C 177.033 177.033 176.376 0.657 RESID 71 (K): CA 57.195 57.195 55.397 1.798 RESID 71 (K): CB 33.289 33.289 33.071 0.218 RESID 71 (K): H 7.830 7.830 7.671 0.159 RESID 72 (G): N 108.432 108.432 106.636 1.796 RESID 72 (G): CA 45.476 45.476 44.971 0.505 RESID 72 (G): H 7.685 7.685 7.782 -0.097 RESID 73 (V): N 120.414 120.414 121.656 -1.242 RESID 73 (V): HA 5.000 5.000 4.961 0.039 RESID 73 (V): CA 60.470 60.470 60.220 0.250 RESID 73 (V): CB 35.630 35.630 34.866 0.764 RESID 73 (V): H 8.620 8.620 8.472 0.148 RESID 74 (K): N 125.257 125.257 125.556 -0.299 RESID 74 (K): HA 5.016 5.016 4.255 0.761 RESID 74 (K): CA 54.383 54.383 54.289 0.094 RESID 74 (K): CB 36.570 36.570 35.693 0.877 RESID 74 (K): H 8.783 8.783 8.505 0.278 RESID 75 (F): N 119.414 119.414 119.000 0.414 RESID 75 (F): HA 5.700 5.700 5.515 0.185 RESID 75 (F): CA 53.920 53.920 56.225 -2.305 RESID 75 (F): CB 40.610 40.610 41.144 -0.534 RESID 75 (F): H 8.432 8.432 8.723 -0.291 RESID 76 (I): N 121.430 121.430 121.702 -0.272 RESID 76 (I): HA 4.840 4.840 4.595 0.245 RESID 76 (I): C 175.249 175.249 174.565 0.684 RESID 76 (I): CA 59.070 59.070 59.893 -0.823 RESID 76 (I): CB 41.220 41.220 41.215 0.005 RESID 76 (I): H 8.960 8.960 8.465 0.495 RESID 77 (D): N 125.744 125.744 123.815 1.929 RESID 77 (D): HA 4.563 4.563 5.055 -0.492 RESID 77 (D): C 177.569 177.569 175.940 1.629 RESID 77 (D): CA 55.789 55.789 52.951 2.838 RESID 77 (D): CB 43.601 43.601 43.104 0.497 RESID 77 (D): H 8.750 8.750 8.806 -0.056 RESID 78 (A): N 128.632 128.632 127.960 0.672 RESID 78 (A): HA 3.970 3.970 4.303 -0.333 RESID 78 (A): C 178.052 178.052 177.827 0.225 RESID 78 (A): CA 54.830 54.830 54.190 0.640 RESID 78 (A): CB 18.793 18.793 18.895 -0.102 RESID 78 (A): H 8.700 8.700 8.826 -0.126 RESID 79 (T): N 113.087 113.087 112.363 0.724 RESID 79 (T): HA 4.194 4.194 4.172 0.022 RESID 79 (T): C 175.587 175.587 175.555 0.032 RESID 79 (T): CA 64.695 64.695 64.530 0.165 RESID 79 (T): CB 69.382 69.382 69.144 0.238 RESID 79 (T): H 8.779 8.779 8.247 0.532 RESID 80 (N): N 118.434 118.434 116.759 1.675 RESID 80 (N): HA 4.737 4.737 4.788 -0.051 RESID 80 (N): CA 53.445 53.445 53.079 0.366 RESID 80 (N): CB 39.383 39.383 38.565 0.818 RESID 80 (N): H 8.584 8.584 7.921 0.663 RESID 81 (K): N 112.429 112.429 116.096 -3.667 RESID 81 (K): C 174.909 174.909 175.245 -0.336 RESID 81 (K): CA 57.664 57.664 57.549 0.115 RESID 81 (K): CB 28.602 28.602 30.883 -2.281 RESID 81 (K): H 7.966 7.966 8.360 -0.394 RESID 82 (N): N 116.806 116.806 116.584 0.222 RESID 82 (N): HA 4.590 4.590 4.934 -0.344 RESID 82 (N): C 174.999 174.999 173.914 1.085 RESID 82 (N): CA 52.976 52.976 51.816 1.160 RESID 82 (N): CB 38.445 38.445 39.720 -1.275 RESID 82 (N): H 8.455 8.455 8.013 0.442 RESID 83 (I): N 122.447 122.447 119.045 3.402 RESID 83 (I): HA 4.030 4.030 4.439 -0.409 RESID 83 (I): C 176.572 176.572 175.513 1.059 RESID 83 (I): CA 62.350 62.350 60.349 2.001 RESID 83 (I): CB 37.970 37.970 38.169 -0.199 RESID 83 (I): H 8.650 8.650 8.443 0.207 RESID 84 (I): N 129.339 129.339 125.551 3.788 RESID 84 (I): HA 3.920 3.920 4.310 -0.390 RESID 84 (I): C 175.873 175.873 176.094 -0.221 RESID 84 (I): CA 62.810 62.810 60.724 2.087 RESID 84 (I): CB 38.840 38.840 37.762 1.078 RESID 84 (I): H 8.930 8.930 9.029 -0.099 RESID 85 (A): N 118.867 118.867 119.271 -0.404 RESID 85 (A): C 174.100 174.100 175.233 -1.133 RESID 85 (A): CA 51.570 51.570 52.232 -0.662 RESID 85 (A): H 7.048 7.048 8.091 -1.043 RESID 87 (H): HA 5.154 5.154 5.081 0.073 RESID 87 (H): C 174.986 174.986 174.174 0.812 RESID 87 (H): CB 34.350 34.350 31.974 2.376 RESID 88 (E): N 125.372 125.372 121.184 4.188 RESID 88 (E): HA 4.521 4.521 4.379 0.142 RESID 88 (E): C 179.047 179.047 178.064 0.983 RESID 88 (E): CA 56.726 56.726 56.903 -0.177 RESID 88 (E): CB 30.477 30.477 30.159 0.318 RESID 88 (E): H 9.106 9.106 8.880 0.226 RESID 89 (I): N 124.132 124.132 123.481 0.651 RESID 89 (I): HA 4.019 4.019 3.876 0.143 RESID 89 (I): C 176.095 176.095 177.567 -1.472 RESID 89 (I): CA 62.351 62.351 65.482 -3.131 RESID 89 (I): CB 38.914 38.914 38.144 0.770 RESID 89 (I): H 8.055 8.055 8.893 -0.838 RESID 90 (R): N 116.949 116.949 116.357 0.592 RESID 90 (R): HA 4.338 4.338 4.168 0.170 RESID 90 (R): C 176.578 176.578 176.549 0.029 RESID 90 (R): CA 57.664 57.664 58.202 -0.538 RESID 90 (R): CB 29.070 29.070 29.156 -0.086 RESID 90 (R): H 8.045 8.045 8.373 -0.328 RESID 91 (N): N 116.320 116.320 117.216 -0.896 RESID 91 (N): HA 5.153 5.153 4.710 0.443 RESID 91 (N): C 174.595 174.595 175.709 -1.114 RESID 91 (N): CA 52.508 52.508 54.118 -1.610 RESID 91 (N): CB 39.852 39.852 39.670 0.182 RESID 91 (N): H 8.067 8.067 8.045 0.022 RESID 92 (I): N 122.441 122.441 122.103 0.338 RESID 92 (I): HA 5.073 5.073 3.718 1.355 RESID 92 (I): C 175.229 175.229 175.997 -0.768 RESID 92 (I): CA 61.880 61.880 62.718 -0.838 RESID 92 (I): CB 39.850 39.850 36.955 2.895 RESID 92 (I): H 7.483 7.483 7.918 -0.435 RESID 93 (S): N 120.329 120.329 123.247 -2.918 RESID 93 (S): HA 4.684 4.684 4.063 0.621 RESID 93 (S): C 180.744 180.744 174.481 6.263 RESID 93 (S): CA 57.664 57.664 61.259 -3.595 RESID 93 (S): CB 66.570 66.570 63.768 2.802 RESID 93 (S): H 9.545 9.545 8.329 1.216 RESID 94 (C): N 110.900 110.900 114.228 -3.328 RESID 94 (C): HA 3.812 3.812 4.361 -0.549 RESID 94 (C): C 173.973 173.973 172.701 1.272 RESID 94 (C): CA 59.539 59.539 58.163 1.376 RESID 94 (C): CB 26.258 26.258 30.570 -4.312 RESID 94 (C): H 8.858 8.858 7.902 0.956 RESID 95 (A): N 121.379 121.379 122.881 -1.502 RESID 95 (A): HA 4.430 4.430 4.610 -0.180 RESID 95 (A): C 178.098 178.098 175.178 2.920 RESID 95 (A): CA 52.650 52.650 51.565 1.085 RESID 95 (A): CB 19.300 19.300 21.502 -2.202 RESID 95 (A): H 8.360 8.360 8.268 0.092 RESID 96 (A): N 122.576 122.576 121.892 0.684 RESID 96 (A): HA 4.680 4.680 4.642 0.038 RESID 96 (A): C 175.716 175.716 174.777 0.939 RESID 96 (A): CA 52.440 52.440 51.630 0.810 RESID 96 (A): CB 22.700 22.700 21.912 0.788 RESID 96 (A): H 9.080 9.080 8.645 0.435 RESID 97 (Q): N 116.903 116.903 120.108 -3.205 RESID 97 (Q): HA 4.930 4.930 4.746 0.184 RESID 97 (Q): C 175.270 175.270 174.303 0.967 RESID 97 (Q): CA 54.851 54.851 53.280 1.571 RESID 97 (Q): CB 33.758 33.758 31.418 2.340 RESID 97 (Q): H 8.369 8.369 8.243 0.126 RESID 98 (D): N 124.971 124.971 121.375 3.596 RESID 98 (D): C 175.217 175.217 176.222 -1.005 RESID 98 (D): CA 52.039 52.039 52.198 -0.159 RESID 98 (D): CB 42.195 42.195 41.507 0.688 RESID 98 (D): H 8.395 8.395 8.276 0.119 RESID 99 (P): HA 4.234 4.234 4.374 -0.140 RESID 99 (P): C 178.433 178.433 177.506 0.927 RESID 99 (P): CA 64.695 64.695 64.720 -0.025 RESID 99 (P): CB 32.352 32.352 32.155 0.197 RESID 100 (E): N 116.223 116.223 118.591 -2.368 RESID 100 (E): HA 4.220 4.220 4.131 0.089 RESID 100 (E): C 176.678 176.678 175.852 0.826 RESID 100 (E): CA 56.726 56.726 58.530 -1.804 RESID 100 (E): CB 30.945 30.945 28.832 2.113 RESID 100 (E): H 8.643 8.643 8.669 -0.026 RESID 101 (D): N 119.053 119.053 118.833 0.220 RESID 101 (D): HA 4.543 4.543 4.887 -0.344 RESID 101 (D): C 174.771 174.771 176.329 -1.558 RESID 101 (D): CA 53.914 53.914 52.905 1.009 RESID 101 (D): CB 40.789 40.789 40.661 0.128 RESID 101 (D): H 7.597 7.597 8.130 -0.533 RESID 102 (L): N 123.986 123.986 120.771 3.215 RESID 102 (L): HA 4.390 4.390 4.235 0.155 RESID 102 (L): C 177.141 177.141 177.974 -0.833 RESID 102 (L): CA 57.660 57.660 57.247 0.413 RESID 102 (L): CB 42.660 42.660 41.823 0.837 RESID 102 (L): H 8.534 8.534 7.692 0.842 RESID 103 (S): N 112.339 112.339 113.035 -0.696 RESID 103 (S): HA 4.290 4.290 4.369 -0.079 RESID 103 (S): C 174.106 174.106 174.637 -0.531 RESID 103 (S): CA 60.945 60.945 60.665 0.280 RESID 103 (S): CB 63.757 63.757 63.441 0.316 RESID 103 (S): H 7.867 7.867 8.253 -0.386 RESID 104 (T): N 123.070 123.070 115.777 7.293 RESID 104 (T): HA 5.373 5.373 4.643 0.730 RESID 104 (T): C 180.693 180.693 172.844 7.849 RESID 104 (T): CA 63.289 63.289 62.794 0.495 RESID 104 (T): CB 69.382 69.382 71.367 -1.985 RESID 104 (T): H 8.830 8.830 7.902 0.928 RESID 105 (F): N 122.582 122.582 120.141 2.441 RESID 105 (F): HA 5.470 5.470 4.919 0.551 RESID 105 (F): C 179.211 179.211 172.170 7.041 RESID 105 (F): CA 55.320 55.320 56.003 -0.683 RESID 105 (F): CB 41.790 41.790 41.965 -0.175 RESID 105 (F): H 9.170 9.170 8.692 0.478 RESID 106 (A): N 119.567 119.567 122.340 -2.773 RESID 106 (A): C 175.603 175.603 175.239 0.364 RESID 106 (A): H 8.770 8.770 9.006 -0.236 RESID 107 (Y): N 109.933 109.933 118.392 -8.459 RESID 107 (Y): HA 4.920 4.920 5.268 -0.348 RESID 107 (Y): C 180.426 180.426 173.096 7.330 RESID 107 (Y): CA 57.080 57.080 54.619 2.461 RESID 107 (Y): CB 40.789 40.789 41.325 -0.535 RESID 107 (Y): H 7.950 7.950 8.947 -0.997 RESID 108 (I): N 120.613 120.613 121.973 -1.360 RESID 108 (I): HA 5.370 5.370 4.679 0.691 RESID 108 (I): C 176.212 176.212 175.840 0.372 RESID 108 (I): CA 59.540 59.540 60.969 -1.429 RESID 108 (I): CB 39.380 39.380 39.722 -0.342 RESID 108 (I): H 8.869 8.869 8.344 0.525 RESID 109 (T): N 116.505 116.505 119.611 -3.106 RESID 109 (T): HA 5.669 5.669 4.715 0.954 RESID 109 (T): C 173.505 173.505 172.971 0.534 RESID 109 (T): CA 59.070 59.070 59.815 -0.745 RESID 109 (T): H 9.489 9.489 8.206 1.283 RESID 110 (K): N 122.960 122.960 120.513 2.447 RESID 110 (K): HA 4.460 4.460 4.355 0.105 RESID 110 (K): C 175.937 175.937 175.485 0.452 RESID 110 (K): CA 55.789 55.789 56.022 -0.233 RESID 110 (K): CB 34.227 34.227 33.063 1.164 RESID 110 (K): H 7.831 7.831 8.158 -0.327 RESID 111 (D): N 127.409 127.409 121.081 6.328 RESID 111 (D): HA 4.781 4.781 4.749 0.032 RESID 111 (D): C 176.396 176.396 176.471 -0.075 RESID 111 (D): CA 53.914 53.914 53.328 0.586 RESID 111 (D): CB 43.133 43.133 41.935 1.198 RESID 111 (D): H 8.769 8.769 8.269 0.500 RESID 112 (L): N 125.913 125.913 123.419 2.494 RESID 112 (L): HA 4.150 4.150 3.971 0.179 RESID 112 (L): C 178.553 178.553 177.473 1.080 RESID 112 (L): CA 57.190 57.190 57.902 -0.712 RESID 112 (L): CB 41.790 41.790 42.346 -0.556 RESID 112 (L): H 8.593 8.593 8.620 -0.027 RESID 113 (K): N 117.189 117.189 116.468 0.721 RESID 113 (K): HA 4.262 4.262 4.343 -0.081 RESID 113 (K): C 177.180 177.180 176.384 0.796 RESID 113 (K): CA 58.133 58.133 56.059 2.074 RESID 113 (K): CB 32.820 32.820 32.542 0.278 RESID 113 (K): H 8.207 8.207 8.025 0.182 RESID 114 (S): N 112.492 112.492 109.515 2.977 RESID 114 (S): CA 58.601 58.601 58.481 0.120 RESID 114 (S): CB 65.164 65.164 62.232 2.932 RESID 114 (S): H 7.755 7.755 7.876 -0.121 RESID 115 (N): HA 4.389 4.389 4.515 -0.126 RESID 115 (N): C 174.203 174.203 175.432 -1.229 RESID 115 (N): CA 54.383 54.383 54.691 -0.307 RESID 115 (N): CB 37.977 37.977 39.318 -1.341 RESID 116 (H): N 116.822 116.822 115.361 1.461 RESID 116 (H): HA 4.930 4.930 4.547 0.383 RESID 116 (H): C 173.898 173.898 173.140 0.758 RESID 116 (H): CA 54.910 54.910 55.382 -0.472 RESID 116 (H): CB 32.650 32.650 32.046 0.604 RESID 116 (H): H 7.690 7.690 7.610 0.080 RESID 117 (H): N 118.253 118.253 119.983 -1.730 RESID 117 (H): HA 5.320 5.320 4.448 0.872 RESID 117 (H): C 173.695 173.695 174.971 -1.276 RESID 117 (H): CA 56.350 56.350 56.675 -0.325 RESID 117 (H): CB 32.350 32.350 27.756 4.595 RESID 117 (H): H 8.340 8.340 7.957 0.383 RESID 118 (Y): N 118.301 118.301 123.929 -5.628 RESID 118 (Y): HA 5.010 5.010 4.456 0.554 RESID 118 (Y): C 173.530 173.530 174.292 -0.762 RESID 118 (Y): CA 56.730 56.730 56.618 0.112 RESID 118 (Y): CB 43.240 43.240 40.477 2.763 RESID 118 (Y): H 9.080 9.080 8.304 0.776 RESID 119 (C): N 121.015 121.015 123.382 -2.367 RESID 119 (C): HA 5.063 5.063 4.369 0.694 RESID 119 (C): C 180.664 180.664 173.142 7.522 RESID 119 (C): CA 56.726 56.726 56.565 0.161 RESID 119 (C): CB 29.539 29.539 28.455 1.084 RESID 119 (C): H 9.120 9.120 8.756 0.364 RESID 120 (H): N 110.134 110.134 128.572 -18.438 RESID 120 (H): HA 4.699 4.699 4.457 0.242 RESID 120 (H): C 180.776 180.776 173.383 7.393 RESID 120 (H): CA 55.320 55.320 55.062 0.258 RESID 120 (H): CB 32.352 32.352 30.047 2.305 RESID 120 (H): H 8.482 8.482 8.520 -0.038 RESID 121 (V): N 120.855 120.855 122.711 -1.856 RESID 121 (V): HA 4.350 4.350 4.306 0.044 RESID 121 (V): C 173.419 173.419 173.000 0.419 RESID 121 (V): CA 61.410 61.410 60.103 1.307 RESID 121 (V): CB 33.280 33.280 33.475 -0.195 RESID 121 (V): H 7.929 7.929 8.605 -0.676 RESID 122 (F): N 124.384 124.384 127.993 -3.609 RESID 122 (F): HA 5.420 5.420 5.350 0.070 RESID 122 (F): C 174.876 174.876 174.662 0.214 RESID 122 (F): CA 55.320 55.320 54.517 0.803 RESID 122 (F): CB 44.540 44.540 43.045 1.495 RESID 122 (F): H 8.910 8.910 9.049 -0.139 RESID 123 (T): N 112.451 112.451 113.468 -1.017 RESID 123 (T): HA 5.147 5.147 4.823 0.324 RESID 123 (T): C 174.096 174.096 173.369 0.727 RESID 123 (T): CA 61.843 61.843 59.455 2.388 RESID 123 (T): CB 71.218 71.218 70.604 0.614 RESID 123 (T): H 8.668 8.668 9.013 -0.345 RESID 124 (A): N 128.922 128.922 125.619 3.303 RESID 124 (A): HA 4.720 4.720 4.441 0.279 RESID 124 (A): C 177.168 177.168 176.716 0.452 RESID 124 (A): CA 50.890 50.890 50.528 0.362 RESID 124 (A): CB 21.100 21.100 21.474 -0.374 RESID 124 (A): H 9.180 9.180 8.512 0.668 RESID 125 (F): N 115.427 115.427 117.800 -2.373 RESID 125 (F): HA 4.290 4.290 4.583 -0.293 RESID 125 (F): C 174.703 174.703 175.874 -1.171 RESID 125 (F): CA 60.470 60.470 57.250 3.220 RESID 125 (F): CB 38.060 38.060 38.904 -0.844 RESID 125 (F): H 8.560 8.560 8.705 -0.145 RESID 126 (D): N 115.745 115.745 119.545 -3.800 RESID 126 (D): HA 4.843 4.843 4.938 -0.095 RESID 126 (D): C 176.532 176.532 176.052 0.480 RESID 126 (D): CA 53.445 53.445 53.305 0.140 RESID 126 (D): CB 44.070 44.070 44.940 -0.870 RESID 126 (D): H 7.417 7.417 7.579 -0.162 RESID 127 (V): N 121.923 121.923 124.013 -2.090 RESID 127 (V): HA 3.590 3.590 3.756 -0.166 RESID 127 (V): C 176.863 176.863 177.304 -0.441 RESID 127 (V): CA 65.630 65.630 66.729 -1.099 RESID 127 (V): CB 31.830 31.830 32.230 -0.400 RESID 127 (V): H 8.508 8.508 8.614 -0.106 RESID 128 (N): N 118.851 118.851 118.520 0.331 RESID 128 (N): HA 4.476 4.476 4.463 0.013 RESID 128 (N): C 178.251 178.251 177.581 0.670 RESID 128 (N): CA 56.258 56.258 56.160 0.098 RESID 128 (N): CB 37.977 37.977 38.023 -0.045 RESID 128 (N): H 8.207 8.207 8.470 -0.263 RESID 129 (L): N 122.549 122.549 119.938 2.611 RESID 129 (L): HA 4.210 4.210 3.915 0.295 RESID 129 (L): C 178.003 178.003 177.908 0.095 RESID 129 (L): CA 57.190 57.190 57.927 -0.737 RESID 129 (L): CB 41.790 41.790 41.141 0.649 RESID 129 (L): H 8.223 8.223 8.078 0.145 RESID 130 (A): N 120.036 120.036 122.061 -2.025 RESID 130 (A): HA 3.310 3.310 4.042 -0.732 RESID 130 (A): C 178.172 178.172 179.187 -1.015 RESID 130 (A): CA 55.780 55.780 55.287 0.493 RESID 130 (A): CB 19.070 19.070 18.260 0.810 RESID 130 (A): H 7.360 7.360 8.028 -0.668 RESID 131 (A): N 116.989 116.989 119.613 -2.624 RESID 131 (A): HA 3.710 3.710 3.836 -0.126 RESID 131 (A): C 180.163 180.163 179.594 0.569 RESID 131 (A): CA 55.780 55.780 54.796 0.984 RESID 131 (A): CB 17.830 17.830 18.014 -0.184 RESID 131 (A): H 7.360 7.360 8.202 -0.842 RESID 132 (E): N 119.462 119.462 119.897 -0.435 RESID 132 (E): HA 3.888 3.888 3.984 -0.096 RESID 132 (E): C 179.243 179.243 178.643 0.600 RESID 132 (E): CA 59.539 59.539 59.295 0.244 RESID 132 (E): CB 29.539 29.539 29.339 0.200 RESID 132 (E): H 7.673 7.673 7.938 -0.265 RESID 133 (I): N 123.218 123.218 120.494 2.724 RESID 133 (I): HA 2.780 2.780 3.411 -0.631 RESID 133 (I): C 177.421 177.421 177.948 -0.527 RESID 133 (I): CA 66.490 66.490 65.308 1.182 RESID 133 (I): CB 36.650 36.650 37.519 -0.869 RESID 133 (I): H 8.154 8.154 7.830 0.324 RESID 134 (I): N 118.244 118.244 119.912 -1.668 RESID 134 (I): HA 3.540 3.540 3.282 0.258 RESID 134 (I): C 179.385 179.385 177.671 1.714 RESID 134 (I): CA 63.280 63.280 64.335 -1.055 RESID 134 (I): CB 36.100 36.100 36.782 -0.682 RESID 134 (I): H 7.376 7.376 7.700 -0.324 RESID 135 (L): N 123.061 123.061 120.990 2.071 RESID 135 (L): HA 4.190 4.190 3.764 0.426 RESID 135 (L): C 179.858 179.858 178.757 1.101 RESID 135 (L): CA 58.190 58.190 58.698 -0.508 RESID 135 (L): CB 41.860 41.860 41.852 0.008 RESID 135 (L): H 8.036 8.036 8.359 -0.323 RESID 136 (T): N 119.647 119.647 115.733 3.914 RESID 136 (T): HA 3.725 3.725 3.874 -0.149 RESID 136 (T): C 176.088 176.088 176.339 -0.251 RESID 136 (T): CA 58.601 58.601 66.729 -8.128 RESID 136 (T): CB 67.976 67.976 68.811 -0.835 RESID 136 (T): H 8.508 8.508 8.309 0.199 RESID 137 (L): N 123.182 123.182 121.960 1.222 RESID 137 (L): HA 3.740 3.740 3.709 0.031 RESID 137 (L): C 178.341 178.341 179.094 -0.753 RESID 137 (L): CA 58.260 58.260 58.011 0.249 RESID 137 (L): CB 41.550 41.550 41.398 0.152 RESID 137 (L): H 8.520 8.520 8.312 0.208 RESID 138 (G): N 105.266 105.266 105.181 0.085 RESID 138 (G): C 176.973 176.973 175.909 1.064 RESID 138 (G): CA 47.351 47.351 47.140 0.211 RESID 138 (G): H 7.858 7.858 8.153 -0.295 RESID 139 (Q): N 123.485 123.485 123.300 0.185 RESID 139 (Q): C 177.891 177.891 178.418 -0.527 RESID 139 (Q): CA 58.601 58.601 58.773 -0.172 RESID 139 (Q): CB 28.133 28.133 28.412 -0.279 RESID 139 (Q): H 8.195 8.195 8.424 -0.229 RESID 140 (A): N 122.754 122.754 122.353 0.401 RESID 140 (A): HA 3.709 3.709 4.082 -0.373 RESID 140 (A): C 178.987 178.987 179.337 -0.350 RESID 140 (A): CA 55.780 55.780 54.787 0.993 RESID 140 (A): CB 17.410 17.410 17.978 -0.568 RESID 140 (A): H 8.530 8.530 8.279 0.251 RESID 141 (F): N 116.275 116.275 118.971 -2.696 RESID 141 (F): HA 4.090 4.090 4.271 -0.181 RESID 141 (F): C 178.129 178.129 177.724 0.405 RESID 141 (F): CA 61.240 61.240 61.010 0.230 RESID 141 (F): CB 39.383 39.383 39.284 0.099 RESID 141 (F): H 7.920 7.920 8.124 -0.204 RESID 142 (E): N 119.967 119.967 118.606 1.361 RESID 142 (E): HA 4.227 4.227 3.980 0.247 RESID 142 (E): C 179.250 179.250 177.672 1.578 RESID 142 (E): CA 59.539 59.539 57.791 1.748 RESID 142 (E): CB 29.539 29.539 30.072 -0.533 RESID 142 (E): H 7.713 7.713 8.301 -0.588 RESID 143 (V): N 120.189 120.189 119.083 1.106 RESID 143 (V): HA 3.683 3.683 3.545 0.138 RESID 143 (V): C 178.066 178.066 175.907 2.159 RESID 143 (V): CA 66.570 66.570 64.397 2.173 RESID 143 (V): CB 31.883 31.883 32.039 -0.156 RESID 143 (V): H 8.608 8.608 7.380 1.228 RESID 144 (A): N 121.753 121.753 120.342 1.411 RESID 144 (A): HA 4.000 4.000 4.035 -0.035 RESID 144 (A): C 180.776 180.776 176.093 4.683 RESID 144 (A): CA 55.780 55.780 52.688 3.092 RESID 144 (A): CB 18.770 18.770 19.173 -0.403 RESID 144 (A): H 8.399 8.399 7.228 1.171 RESID 145 (Y): N 119.962 119.962 120.969 -1.007 RESID 145 (Y): HA 4.190 4.190 4.519 -0.329 RESID 145 (Y): C 177.645 177.645 176.098 1.547 RESID 145 (Y): CA 60.880 60.880 57.857 3.023 RESID 145 (Y): CB 37.980 37.980 39.854 -1.874 RESID 145 (Y): H 8.190 8.190 8.422 -0.232 N HA C CA CB H RESID 15 (I): ----- -0.159 0.745 1.201 1.728 ----- RESID 16 (A): 0.989 -0.062 0.038 0.425 0.792 0.241 RESID 17 (Q): 1.659 0.090 -0.837 -0.409 -0.082 -0.616 RESID 18 (S): -0.734 -0.474 1.520 -0.001 -0.186 -0.318 RESID 19 (C): -1.353 -0.222 6.884 0.576 0.609 0.216 RESID 20 (D): -0.070 ----- ----- 0.699 -2.190 -0.384 RESID 21 (Y): 0.361 0.017 1.566 0.464 0.452 0.366 RESID 22 (K): 2.030 0.161 0.930 0.779 0.487 0.123 RESID 23 (A): -3.971 0.237 -1.243 1.739 -0.490 0.154 RESID 24 (A): -4.486 0.200 0.282 0.414 -0.016 -0.112 RESID 25 (Y): -2.862 0.632 ----- -3.740 2.070 -0.117 RESID 26 (L): 0.263 -0.345 -0.992 0.386 -2.108 0.368 RESID 27 (G): 0.602 ----- 4.692 -1.385 ----- -2.283 RESID 28 (S): -4.459 0.342 ----- -0.735 0.647 -0.427 RESID 29 (M): -5.934 0.080 -0.508 1.759 2.437 0.085 RESID 30 (L): 1.897 -0.348 0.355 1.344 0.910 0.188 RESID 31 (I): 0.112 -0.123 -0.208 -1.491 -0.081 -0.220 RESID 32 (K): ----- -0.439 -0.154 2.125 0.025 ----- RESID 33 (E): 3.249 0.376 -1.566 -2.442 3.060 -1.322 RESID 34 (L): 8.820 -0.372 0.568 -1.120 -0.668 1.019 RESID 35 (R): 4.079 0.056 0.636 -0.388 -1.141 0.078 RESID 36 (G): -7.026 ----- ----- 1.342 ----- -1.150 RESID 37 (T): ----- -0.008 1.115 1.917 -0.566 ----- RESID 38 (E): 0.398 0.209 1.848 0.254 0.633 -0.134 RESID 39 (S): 2.468 ----- -0.398 0.897 ----- -0.177 RESID 40 (T): ----- 0.025 -1.323 0.708 -0.253 ----- RESID 41 (Q): 1.250 -0.432 0.314 1.466 -0.166 0.061 RESID 42 (D): -1.070 -0.045 -0.218 0.544 1.505 0.081 RESID 43 (A): -1.659 -0.206 0.190 0.154 0.861 -0.466 RESID 44 (C): -2.318 -0.135 -0.395 1.831 0.814 -0.496 RESID 45 (A): -2.042 0.051 -5.433 -0.002 -0.182 -0.942 RESID 46 (K): -0.418 0.021 0.603 ----- ----- -0.051 RESID 47 (M): -0.246 0.117 1.427 -1.623 -1.665 0.224 RESID 48 (R): -0.490 -0.111 1.524 2.396 0.947 -0.036 RESID 49 (A): 2.791 -0.553 -0.210 0.832 -1.188 -0.559 RESID 50 (N): -2.798 -0.040 -0.251 0.146 0.623 -0.535 RESID 51 (C): -1.031 -0.085 -0.140 2.583 0.511 -0.624 RESID 52 (Q): -2.988 0.100 ----- -0.609 1.537 -0.484 RESID 53 (K): -1.763 ----- ----- -0.331 0.665 0.018 RESID 55 (T): ----- 0.069 ----- -0.136 0.020 ----- RESID 56 (E): 2.102 0.029 -1.242 -0.087 1.048 -0.156 RESID 57 (Q): -0.685 0.027 -1.198 -0.398 0.846 0.023 RESID 58 (M): 0.736 0.028 0.336 -1.170 -0.412 0.707 RESID 59 (K): 4.649 -0.265 -0.225 2.270 0.602 0.197 RESID 60 (K): 1.522 0.136 -0.938 -0.272 -0.266 0.250 RESID 61 (V): 3.199 0.338 -0.585 -0.078 2.135 0.170 RESID 62 (P): ----- -0.004 0.714 0.581 -0.665 ----- RESID 63 (T): 2.908 0.174 1.442 0.275 -0.837 0.036 RESID 64 (I): -5.834 ----- ----- 0.664 1.354 0.395 RESID 65 (I): ----- 0.106 0.424 -0.469 0.838 ----- RESID 66 (L): -20.029 0.131 -0.803 -0.681 1.290 0.379 RESID 67 (S): 0.639 0.302 1.114 0.394 0.821 0.200 RESID 68 (V): 0.803 0.167 0.163 1.482 1.190 0.330 RESID 69 (S): -2.328 -0.108 -1.583 0.912 1.975 0.638 RESID 70 (A): -8.224 -0.058 -1.126 0.077 0.135 -0.199 RESID 71 (K): -3.389 -0.197 0.657 1.798 0.218 0.159 RESID 72 (G): 1.796 ----- ----- 0.505 ----- -0.097 RESID 73 (V): -1.242 0.039 ----- 0.250 0.764 0.148 RESID 74 (K): -0.299 0.761 ----- 0.094 0.877 0.278 RESID 75 (F): 0.414 0.185 ----- -2.305 -0.534 -0.291 RESID 76 (I): -0.272 0.245 0.684 -0.823 0.005 0.495 RESID 77 (D): 1.929 -0.492 1.629 2.838 0.497 -0.056 RESID 78 (A): 0.672 -0.333 0.225 0.640 -0.102 -0.126 RESID 79 (T): 0.724 0.022 0.032 0.165 0.238 0.532 RESID 80 (N): 1.675 -0.051 ----- 0.366 0.818 0.663 RESID 81 (K): -3.667 ----- -0.336 0.115 -2.281 -0.394 RESID 82 (N): 0.222 -0.344 1.085 1.160 -1.275 0.442 RESID 83 (I): 3.402 -0.409 1.059 2.001 -0.199 0.207 RESID 84 (I): 3.788 -0.390 -0.221 2.087 1.078 -0.099 RESID 85 (A): -0.404 ----- -1.133 -0.662 ----- -1.043 RESID 87 (H): ----- 0.073 0.812 ----- 2.376 ----- RESID 88 (E): 4.188 0.142 0.983 -0.177 0.318 0.226 RESID 89 (I): 0.651 0.143 -1.472 -3.131 0.770 -0.838 RESID 90 (R): 0.592 0.170 0.029 -0.538 -0.086 -0.328 RESID 91 (N): -0.896 0.443 -1.114 -1.610 0.182 0.022 RESID 92 (I): 0.338 1.355 -0.768 -0.838 2.895 -0.435 RESID 93 (S): -2.918 0.621 6.263 -3.595 2.802 1.216 RESID 94 (C): -3.328 -0.549 1.272 1.376 -4.312 0.956 RESID 95 (A): -1.502 -0.180 2.920 1.085 -2.202 0.092 RESID 96 (A): 0.684 0.038 0.939 0.810 0.788 0.435 RESID 97 (Q): -3.205 0.184 0.967 1.571 2.340 0.126 RESID 98 (D): 3.596 ----- -1.005 -0.159 0.688 0.119 RESID 99 (P): ----- -0.140 0.927 -0.025 0.197 ----- RESID 100 (E): -2.368 0.089 0.826 -1.804 2.113 -0.026 RESID 101 (D): 0.220 -0.344 -1.558 1.009 0.128 -0.533 RESID 102 (L): 3.215 0.155 -0.833 0.413 0.837 0.842 RESID 103 (S): -0.696 -0.079 -0.531 0.280 0.316 -0.386 RESID 104 (T): 7.293 0.730 7.849 0.495 -1.985 0.928 RESID 105 (F): 2.441 0.551 7.041 -0.683 -0.175 0.478 RESID 106 (A): -2.773 ----- 0.364 ----- ----- -0.236 RESID 107 (Y): -8.459 -0.348 7.330 2.461 -0.535 -0.997 RESID 108 (I): -1.360 0.691 0.372 -1.429 -0.342 0.525 RESID 109 (T): -3.106 0.954 0.534 -0.745 ----- 1.283 RESID 110 (K): 2.447 0.105 0.452 -0.233 1.164 -0.327 RESID 111 (D): 6.328 0.032 -0.075 0.586 1.198 0.500 RESID 112 (L): 2.494 0.179 1.080 -0.712 -0.556 -0.027 RESID 113 (K): 0.721 -0.081 0.796 2.074 0.278 0.182 RESID 114 (S): 2.977 ----- ----- 0.120 2.932 -0.121 RESID 115 (N): ----- -0.126 -1.229 -0.307 -1.341 ----- RESID 116 (H): 1.461 0.383 0.758 -0.472 0.604 0.080 RESID 117 (H): -1.730 0.872 -1.276 -0.325 4.595 0.383 RESID 118 (Y): -5.628 0.554 -0.762 0.112 2.763 0.776 RESID 119 (C): -2.367 0.694 7.522 0.161 1.084 0.364 RESID 120 (H): -18.438 0.242 7.393 0.258 2.305 -0.038 RESID 121 (V): -1.856 0.044 0.419 1.307 -0.195 -0.676 RESID 122 (F): -3.609 0.070 0.214 0.803 1.495 -0.139 RESID 123 (T): -1.017 0.324 0.727 2.388 0.614 -0.345 RESID 124 (A): 3.303 0.279 0.452 0.362 -0.374 0.668 RESID 125 (F): -2.373 -0.293 -1.171 3.220 -0.844 -0.145 RESID 126 (D): -3.800 -0.095 0.480 0.140 -0.870 -0.162 RESID 127 (V): -2.090 -0.166 -0.441 -1.099 -0.400 -0.106 RESID 128 (N): 0.331 0.013 0.670 0.098 -0.045 -0.263 RESID 129 (L): 2.611 0.295 0.095 -0.737 0.649 0.145 RESID 130 (A): -2.025 -0.732 -1.015 0.493 0.810 -0.668 RESID 131 (A): -2.624 -0.126 0.569 0.984 -0.184 -0.842 RESID 132 (E): -0.435 -0.096 0.600 0.244 0.200 -0.265 RESID 133 (I): 2.724 -0.631 -0.527 1.182 -0.869 0.324 RESID 134 (I): -1.668 0.258 1.714 -1.055 -0.682 -0.324 RESID 135 (L): 2.071 0.426 1.101 -0.508 0.008 -0.323 RESID 136 (T): 3.914 -0.149 -0.251 -8.128 -0.835 0.199 RESID 137 (L): 1.222 0.031 -0.753 0.249 0.152 0.208 RESID 138 (G): 0.085 ----- 1.064 0.211 ----- -0.295 RESID 139 (Q): 0.185 ----- -0.527 -0.172 -0.279 -0.229 RESID 140 (A): 0.401 -0.373 -0.350 0.993 -0.568 0.251 RESID 141 (F): -2.696 -0.181 0.405 0.230 0.099 -0.204 RESID 142 (E): 1.361 0.247 1.578 1.748 -0.533 -0.588 RESID 143 (V): 1.106 0.138 2.159 2.173 -0.156 1.228 RESID 144 (A): 1.411 -0.035 4.683 3.092 -0.403 1.171 RESID 145 (Y): -1.007 -0.329 1.547 3.023 -1.874 -0.232 DATA CS_STAT_INFO N RMS: 3.806 ppm Count: 120 Average Difference: 0.487 +/- 3.791 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 121 Average Difference: -0.044 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 2.143 ppm Count: 116 Average Difference: -0.620 +/- 2.061 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 127 Average Difference: -0.267 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 121 Average Difference: -0.308 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 120 Average Difference: 0.010 +/- 0.536 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 123.688 -2.910 RESID 13 (K): C 176.476 176.476 175.533 0.943 RESID 13 (K): CA 58.601 58.601 57.044 1.557 RESID 13 (K): CB 32.820 32.820 33.255 -0.435 RESID 13 (K): H 7.984 7.984 8.622 -0.638 RESID 15 (I): HA 3.820 3.820 3.890 -0.070 RESID 15 (I): C 176.376 176.376 175.319 1.057 RESID 15 (I): CA 63.570 63.570 63.148 0.422 RESID 15 (I): CB 39.380 39.380 38.002 1.378 RESID 16 (A): N 121.364 121.364 119.555 1.809 RESID 16 (A): HA 4.438 4.438 4.465 -0.027 RESID 16 (A): C 177.494 177.494 177.376 0.118 RESID 16 (A): CA 52.976 52.976 52.660 0.316 RESID 16 (A): CB 20.333 20.333 19.313 1.020 RESID 16 (A): H 8.081 8.081 7.826 0.255 RESID 17 (Q): N 118.109 118.109 116.876 1.233 RESID 17 (Q): HA 4.573 4.573 4.593 -0.020 RESID 17 (Q): C 173.632 173.632 174.904 -1.272 RESID 17 (Q): CA 54.851 54.851 55.248 -0.397 RESID 17 (Q): CB 30.477 30.477 30.041 0.436 RESID 17 (Q): H 7.550 7.550 7.550 0.000 RESID 18 (S): N 112.384 112.384 113.577 -1.193 RESID 18 (S): HA 4.388 4.388 4.721 -0.333 RESID 18 (S): C 173.780 173.780 173.008 0.772 RESID 18 (S): CA 57.664 57.664 57.350 0.314 RESID 18 (S): CB 65.164 65.164 65.691 -0.527 RESID 18 (S): H 7.666 7.666 7.966 -0.300 RESID 19 (C): N 120.116 120.116 122.293 -2.177 RESID 19 (C): HA 4.330 4.330 4.613 -0.283 RESID 19 (C): C 180.387 180.387 172.871 7.516 RESID 19 (C): CA 58.601 58.601 57.893 0.708 RESID 19 (C): CB 30.008 30.008 30.062 -0.054 RESID 19 (C): H 8.835 8.835 8.781 0.054 RESID 20 (D): N 124.416 124.416 127.861 -3.445 RESID 20 (D): CA 52.976 52.976 53.368 -0.392 RESID 20 (D): CB 42.195 42.195 44.354 -2.159 RESID 20 (D): H 7.847 7.847 7.988 -0.141 RESID 21 (Y): N 121.296 121.296 120.224 1.072 RESID 21 (Y): HA 4.730 4.730 4.678 0.052 RESID 21 (Y): C 175.793 175.793 174.304 1.489 RESID 21 (Y): CA 57.200 57.200 56.843 0.358 RESID 21 (Y): CB 43.240 43.240 43.652 -0.412 RESID 21 (Y): H 9.070 9.070 8.717 0.353 RESID 22 (K): N 122.820 122.820 121.149 1.671 RESID 22 (K): HA 5.192 5.192 5.398 -0.206 RESID 22 (K): C 175.793 175.793 175.263 0.530 RESID 22 (K): CA 56.258 56.258 55.304 0.954 RESID 22 (K): CB 33.758 33.758 33.816 -0.058 RESID 22 (K): H 8.711 8.711 8.581 0.130 RESID 23 (A): N 123.073 123.073 126.585 -3.512 RESID 23 (A): HA 4.730 4.730 4.970 -0.240 RESID 23 (A): C 174.515 174.515 175.666 -1.151 RESID 23 (A): CA 51.570 51.570 50.373 1.197 RESID 23 (A): CB 21.628 21.628 23.120 -1.492 RESID 23 (A): H 8.727 8.727 8.809 -0.082 RESID 24 (A): N 122.486 122.486 125.801 -3.315 RESID 24 (A): HA 5.181 5.181 5.152 0.029 RESID 24 (A): C 176.835 176.835 176.693 0.142 RESID 24 (A): CA 51.570 51.570 51.035 0.535 RESID 24 (A): CB 20.120 20.120 20.192 -0.072 RESID 24 (A): H 8.675 8.675 9.075 -0.400 RESID 25 (Y): N 122.698 122.698 126.594 -3.896 RESID 25 (Y): HA 5.010 5.010 4.477 0.533 RESID 25 (Y): CA 54.340 54.340 58.388 -4.048 RESID 25 (Y): CB 39.850 39.850 37.930 1.920 RESID 25 (Y): H 8.270 8.270 8.588 -0.318 RESID 26 (L): N 127.997 127.997 127.020 0.977 RESID 26 (L): HA 3.920 3.920 4.056 -0.136 RESID 26 (L): C 175.983 175.983 176.049 -0.066 RESID 26 (L): CA 56.726 56.726 56.611 0.115 RESID 26 (L): CB 41.070 41.070 42.960 -1.890 RESID 26 (L): H 8.700 8.700 7.755 0.945 RESID 27 (G): N 102.901 102.901 100.193 2.708 RESID 27 (G): C 176.219 176.219 171.114 5.105 RESID 27 (G): CA 43.601 43.601 45.087 -1.486 RESID 27 (G): H 5.891 5.891 7.550 -1.659 RESID 28 (S): N 111.551 111.551 114.110 -2.559 RESID 28 (S): HA 5.785 5.785 4.990 0.795 RESID 28 (S): CA 56.258 56.258 57.607 -1.349 RESID 28 (S): CB 65.632 65.632 66.065 -0.433 RESID 28 (S): H 7.981 7.981 8.260 -0.279 RESID 29 (M): N 119.493 119.493 122.251 -2.758 RESID 29 (M): HA 4.725 4.725 4.579 0.146 RESID 29 (M): C 174.143 174.143 174.634 -0.491 RESID 29 (M): CA 54.036 54.036 53.923 0.113 RESID 29 (M): CB 37.268 37.268 36.961 0.308 RESID 29 (M): H 8.704 8.704 8.782 -0.078 RESID 30 (L): N 128.150 128.150 124.564 3.586 RESID 30 (L): HA 3.785 3.785 3.739 0.046 RESID 30 (L): C 175.857 175.857 175.068 0.789 RESID 30 (L): CA 56.250 56.250 55.074 1.176 RESID 30 (L): CB 42.660 42.660 41.625 1.035 RESID 30 (L): H 8.630 8.630 8.323 0.307 RESID 31 (I): N 127.723 127.723 127.194 0.529 RESID 31 (I): HA 4.190 4.190 4.400 -0.210 RESID 31 (I): C 174.881 174.881 175.725 -0.844 RESID 31 (I): CA 57.660 57.660 59.090 -1.429 RESID 31 (I): CB 37.110 37.110 36.141 0.969 RESID 31 (I): H 8.560 8.560 8.650 -0.090 RESID 32 (K): HA 4.055 4.055 3.922 0.133 RESID 32 (K): C 176.272 176.272 176.840 -0.568 RESID 32 (K): CA 58.601 58.601 58.619 -0.018 RESID 32 (K): CB 32.820 32.820 32.293 0.527 RESID 33 (E): N 118.638 118.638 120.574 -1.936 RESID 33 (E): HA 4.388 4.388 4.280 0.108 RESID 33 (E): C 173.962 173.962 174.987 -1.025 RESID 33 (E): CA 54.851 54.851 55.888 -1.037 RESID 33 (E): CB 30.945 30.945 28.832 2.113 RESID 33 (E): H 7.723 7.723 8.109 -0.386 RESID 34 (L): N 126.535 126.535 125.162 1.373 RESID 34 (L): HA 3.945 3.945 4.390 -0.445 RESID 34 (L): C 176.870 176.870 176.566 0.304 RESID 34 (L): CA 54.850 54.850 54.782 0.068 RESID 34 (L): CB 41.720 41.720 42.204 -0.484 RESID 34 (L): H 8.446 8.446 7.990 0.456 RESID 35 (R): N 128.447 128.447 124.910 3.537 RESID 35 (R): HA 4.555 4.555 4.625 -0.070 RESID 35 (R): C 176.110 176.110 176.001 0.109 RESID 35 (R): CA 54.851 54.851 54.814 0.037 RESID 35 (R): CB 30.477 30.477 30.685 -0.208 RESID 35 (R): H 8.680 8.680 8.525 0.155 RESID 36 (G): N 107.406 107.406 112.582 -5.176 RESID 36 (G): CA 45.906 45.906 45.866 0.040 RESID 36 (G): H 7.182 7.182 8.748 -1.566 RESID 37 (T): HA 4.060 4.060 4.167 -0.107 RESID 37 (T): C 176.634 176.634 176.830 -0.196 RESID 37 (T): CA 65.632 65.632 64.776 0.856 RESID 37 (T): CB 68.445 68.445 68.805 -0.360 RESID 38 (E): N 122.251 122.251 122.742 -0.491 RESID 38 (E): HA 4.126 4.126 3.947 0.179 RESID 38 (E): C 179.981 179.981 178.699 1.282 RESID 38 (E): CA 60.008 60.008 60.128 -0.120 RESID 38 (E): CB 29.539 29.539 29.022 0.517 RESID 38 (E): H 8.450 8.450 8.450 -0.000 RESID 39 (S): N 115.966 115.966 113.455 2.511 RESID 39 (S): C 175.991 175.991 176.543 -0.552 RESID 39 (S): CA 62.820 62.820 62.142 0.679 RESID 39 (S): H 7.522 7.522 7.859 -0.337 RESID 40 (T): HA 4.049 4.049 4.001 0.048 RESID 40 (T): C 175.972 175.972 177.501 -1.529 RESID 40 (T): CA 66.101 66.101 65.176 0.925 RESID 40 (T): CB 67.976 67.976 68.296 -0.320 RESID 41 (Q): N 120.354 120.354 118.210 2.144 RESID 41 (Q): HA 3.759 3.759 4.201 -0.442 RESID 41 (Q): C 178.483 178.483 178.295 0.188 RESID 41 (Q): CA 60.476 60.476 58.625 1.851 RESID 41 (Q): CB 28.133 28.133 28.102 0.031 RESID 41 (Q): H 8.271 8.271 8.608 -0.337 RESID 42 (D): N 120.757 120.757 122.109 -1.352 RESID 42 (D): HA 4.359 4.359 4.460 -0.101 RESID 42 (D): C 177.480 177.480 177.861 -0.381 RESID 42 (D): CA 57.664 57.664 57.054 0.610 RESID 42 (D): CB 42.195 42.195 40.680 1.515 RESID 42 (D): H 7.954 7.954 8.120 -0.166 RESID 43 (A): N 120.587 120.587 122.245 -1.658 RESID 43 (A): HA 3.990 3.990 4.158 -0.168 RESID 43 (A): C 179.767 179.767 179.610 0.157 RESID 43 (A): CA 55.320 55.320 55.219 0.101 RESID 43 (A): CB 19.230 19.230 18.337 0.893 RESID 43 (A): H 7.842 7.842 8.312 -0.470 RESID 44 (C): N 115.428 115.428 117.937 -2.509 RESID 44 (C): HA 3.895 3.895 4.026 -0.131 RESID 44 (C): C 176.076 176.076 176.470 -0.394 RESID 44 (C): CA 64.695 64.695 62.410 2.285 RESID 44 (C): CB 27.664 27.664 26.458 1.206 RESID 44 (C): H 7.900 7.900 8.428 -0.528 RESID 45 (A): N 120.487 120.487 122.727 -2.240 RESID 45 (A): HA 4.000 4.000 3.931 0.069 RESID 45 (A): C 173.506 173.506 178.862 -5.356 RESID 45 (A): CA 55.320 55.320 55.298 0.022 RESID 45 (A): CB 17.940 17.940 18.105 -0.164 RESID 45 (A): H 7.250 7.250 8.132 -0.882 RESID 46 (K): N 119.267 119.267 119.509 -0.242 RESID 46 (K): HA 3.947 3.947 3.923 0.024 RESID 46 (K): C 179.561 179.561 178.726 0.835 RESID 46 (K): H 8.102 8.102 8.158 -0.056 RESID 47 (M): N 118.009 118.009 118.044 -0.035 RESID 47 (M): HA 4.214 4.214 4.058 0.156 RESID 47 (M): C 179.526 179.526 178.366 1.160 RESID 47 (M): CA 57.195 57.195 58.770 -1.575 RESID 47 (M): CB 30.945 30.945 32.652 -1.707 RESID 47 (M): H 8.585 8.585 8.229 0.356 RESID 48 (R): N 119.962 119.962 119.690 0.272 RESID 48 (R): HA 3.856 3.856 3.979 -0.123 RESID 48 (R): C 178.875 178.875 178.390 0.485 RESID 48 (R): CA 60.945 60.945 59.473 1.472 RESID 48 (R): CB 30.477 30.477 29.974 0.503 RESID 48 (R): H 8.190 8.190 8.407 -0.217 RESID 49 (A): N 120.640 120.640 122.588 -1.948 RESID 49 (A): HA 3.743 3.743 4.332 -0.589 RESID 49 (A): C 180.169 180.169 179.393 0.776 RESID 49 (A): CA 54.851 54.851 54.814 0.037 RESID 49 (A): CB 17.821 17.821 18.506 -0.685 RESID 49 (A): H 7.671 7.671 8.518 -0.847 RESID 50 (N): N 116.063 116.063 116.874 -0.811 RESID 50 (N): HA 4.474 4.474 4.445 0.029 RESID 50 (N): C 177.084 177.084 177.639 -0.555 RESID 50 (N): CA 55.789 55.789 55.817 -0.028 RESID 50 (N): CB 38.914 38.914 37.982 0.932 RESID 50 (N): H 7.893 7.893 8.288 -0.395 RESID 51 (C): N 116.884 116.884 118.432 -1.548 RESID 51 (C): HA 4.306 4.306 4.377 -0.071 RESID 51 (C): C 175.002 175.002 176.719 -1.717 RESID 51 (C): CA 61.414 61.414 59.756 1.658 RESID 51 (C): CB 27.664 27.664 27.874 -0.210 RESID 51 (C): H 7.770 7.770 8.087 -0.317 RESID 52 (Q): N 117.831 117.831 119.992 -2.161 RESID 52 (Q): HA 4.228 4.228 3.982 0.246 RESID 52 (Q): CA 56.726 56.726 58.623 -1.897 RESID 52 (Q): CB 29.070 29.070 28.624 0.446 RESID 52 (Q): H 7.796 7.796 8.180 -0.384 RESID 53 (K): N 118.841 118.841 118.819 0.022 RESID 53 (K): CA 57.195 57.195 58.331 -1.136 RESID 53 (K): CB 33.289 33.289 32.919 0.370 RESID 53 (K): H 7.686 7.686 8.064 -0.378 RESID 55 (T): HA 4.304 4.304 4.172 0.132 RESID 55 (T): CA 63.757 63.757 64.190 -0.433 RESID 55 (T): CB 68.914 68.914 69.538 -0.624 RESID 56 (E): N 120.861 120.861 122.469 -1.608 RESID 56 (E): HA 4.147 4.147 3.975 0.172 RESID 56 (E): C 177.656 177.656 178.731 -1.075 RESID 56 (E): CA 58.133 58.133 59.404 -1.271 RESID 56 (E): CB 30.008 30.008 27.897 2.111 RESID 56 (E): H 8.311 8.311 8.537 -0.227 RESID 57 (Q): N 118.397 118.397 118.072 0.325 RESID 57 (Q): HA 4.142 4.142 4.043 0.099 RESID 57 (Q): C 177.275 177.275 177.291 -0.016 RESID 57 (Q): CA 57.664 57.664 58.434 -0.770 RESID 57 (Q): CB 29.070 29.070 27.779 1.291 RESID 57 (Q): H 7.899 7.899 8.310 -0.411 RESID 58 (M): N 118.897 118.897 116.155 2.742 RESID 58 (M): HA 4.350 4.350 4.455 -0.105 RESID 58 (M): C 177.172 177.172 175.871 1.301 RESID 58 (M): CA 56.726 56.726 56.580 0.146 RESID 58 (M): CB 32.196 32.196 33.869 -1.673 RESID 58 (M): H 8.036 8.036 7.576 0.460 RESID 59 (K): N 119.779 119.779 117.071 2.708 RESID 59 (K): HA 4.231 4.231 4.491 -0.260 RESID 59 (K): C 176.676 176.676 174.195 2.481 RESID 59 (K): CA 57.195 57.195 55.732 1.463 RESID 59 (K): CB 32.820 32.820 34.198 -1.378 RESID 59 (K): H 7.901 7.901 8.482 -0.581 RESID 60 (K): N 119.993 119.993 119.841 0.152 RESID 60 (K): HA 4.335 4.335 4.574 -0.239 RESID 60 (K): C 176.336 176.336 176.203 0.133 RESID 60 (K): CA 56.258 56.258 55.162 1.096 RESID 60 (K): CB 32.820 32.820 32.125 0.695 RESID 60 (K): H 7.877 7.877 8.243 -0.366 RESID 61 (V): N 122.649 122.649 121.137 1.512 RESID 61 (V): HA 4.380 4.380 4.206 0.174 RESID 61 (V): C 174.210 174.210 175.576 -1.366 RESID 61 (V): CA 60.000 60.000 61.215 -1.215 RESID 61 (V): CB 32.350 32.350 31.035 1.315 RESID 61 (V): H 7.708 7.708 8.349 -0.641 RESID 62 (P): HA 4.663 4.663 4.691 -0.028 RESID 62 (P): C 176.656 176.656 176.209 0.447 RESID 62 (P): CA 62.820 62.820 62.246 0.574 RESID 62 (P): CB 31.883 31.883 33.425 -1.542 RESID 63 (T): N 117.155 117.155 113.871 3.284 RESID 63 (T): HA 4.830 4.830 4.829 0.001 RESID 63 (T): C 174.682 174.682 173.240 1.442 RESID 63 (T): CA 62.820 62.820 62.271 0.549 RESID 63 (T): CB 69.382 69.382 70.548 -1.166 RESID 63 (T): H 8.303 8.303 8.167 0.136 RESID 64 (I): N 121.004 121.004 124.735 -3.731 RESID 64 (I): CA 58.600 58.600 58.416 0.184 RESID 64 (I): CB 42.690 42.690 42.095 0.595 RESID 64 (I): H 9.348 9.348 9.073 0.275 RESID 65 (I): HA 4.740 4.740 4.114 0.626 RESID 65 (I): C 175.378 175.378 174.636 0.742 RESID 65 (I): CA 60.080 60.080 61.042 -0.962 RESID 65 (I): CB 38.750 38.750 38.055 0.695 RESID 66 (L): N 110.343 110.343 129.924 -19.581 RESID 66 (L): HA 4.850 4.850 4.726 0.124 RESID 66 (L): C 174.982 174.982 175.525 -0.543 RESID 66 (L): CA 53.910 53.910 54.279 -0.368 RESID 66 (L): CB 44.230 44.230 42.157 2.073 RESID 66 (L): H 9.610 9.610 9.244 0.366 RESID 67 (S): N 120.990 120.990 120.111 0.879 RESID 67 (S): HA 5.405 5.405 5.107 0.298 RESID 67 (S): C 174.405 174.405 172.811 1.594 RESID 67 (S): CA 57.195 57.195 56.962 0.233 RESID 67 (S): CB 64.695 64.695 64.024 0.671 RESID 67 (S): H 9.260 9.260 8.764 0.496 RESID 68 (V): N 128.176 128.176 126.044 2.132 RESID 68 (V): HA 4.493 4.493 4.263 0.230 RESID 68 (V): C 173.891 173.891 173.272 0.619 RESID 68 (V): CA 62.350 62.350 59.756 2.594 RESID 68 (V): CB 33.750 33.750 33.516 0.234 RESID 68 (V): H 9.225 9.225 8.890 0.335 RESID 69 (S): N 121.697 121.697 123.272 -1.575 RESID 69 (S): HA 4.837 4.837 4.900 -0.063 RESID 69 (S): C 173.188 173.188 174.525 -1.337 RESID 69 (S): CA 57.195 57.195 56.221 0.973 RESID 69 (S): CB 67.976 67.976 66.623 1.353 RESID 69 (S): H 8.869 8.869 8.865 0.004 RESID 70 (A): N 118.689 118.689 124.790 -6.101 RESID 70 (A): HA 4.150 4.150 4.116 0.034 RESID 70 (A): C 176.714 176.714 177.243 -0.529 RESID 70 (A): CA 53.910 53.910 53.977 -0.067 RESID 70 (A): CB 18.600 18.600 18.831 -0.231 RESID 70 (A): H 8.810 8.810 8.850 -0.040 RESID 71 (K): N 112.633 112.633 115.191 -2.558 RESID 71 (K): HA 4.275 4.275 4.425 -0.150 RESID 71 (K): C 177.033 177.033 175.747 1.286 RESID 71 (K): CA 57.195 57.195 55.123 2.072 RESID 71 (K): CB 33.289 33.289 31.434 1.855 RESID 71 (K): H 7.830 7.830 8.101 -0.271 RESID 72 (G): N 108.432 108.432 105.848 2.584 RESID 72 (G): CA 45.476 45.476 44.881 0.595 RESID 72 (G): H 7.685 7.685 7.720 -0.035 RESID 73 (V): N 120.414 120.414 121.425 -1.011 RESID 73 (V): HA 5.000 5.000 4.753 0.247 RESID 73 (V): CA 60.470 60.470 60.986 -0.516 RESID 73 (V): CB 35.630 35.630 35.452 0.178 RESID 73 (V): H 8.620 8.620 8.426 0.194 RESID 74 (K): N 125.257 125.257 125.186 0.071 RESID 74 (K): HA 5.016 5.016 4.611 0.405 RESID 74 (K): CA 54.383 54.383 54.369 0.014 RESID 74 (K): CB 36.570 36.570 35.898 0.672 RESID 74 (K): H 8.783 8.783 8.756 0.027 RESID 75 (F): N 119.414 119.414 117.906 1.508 RESID 75 (F): HA 5.700 5.700 5.192 0.508 RESID 75 (F): CA 53.920 53.920 56.579 -2.659 RESID 75 (F): CB 40.610 40.610 42.004 -1.393 RESID 75 (F): H 8.432 8.432 9.145 -0.713 RESID 76 (I): N 121.430 121.430 120.922 0.508 RESID 76 (I): HA 4.840 4.840 4.574 0.266 RESID 76 (I): C 175.249 175.249 174.210 1.039 RESID 76 (I): CA 59.070 59.070 59.825 -0.755 RESID 76 (I): CB 41.220 41.220 41.725 -0.505 RESID 76 (I): H 8.960 8.960 8.759 0.201 RESID 77 (D): N 125.744 125.744 123.201 2.543 RESID 77 (D): HA 4.563 4.563 5.040 -0.477 RESID 77 (D): C 177.569 177.569 176.031 1.538 RESID 77 (D): CA 55.789 55.789 52.141 3.648 RESID 77 (D): CB 43.601 43.601 43.142 0.459 RESID 77 (D): H 8.750 8.750 8.162 0.588 RESID 78 (A): N 128.632 128.632 127.971 0.661 RESID 78 (A): HA 3.970 3.970 4.366 -0.396 RESID 78 (A): C 178.052 178.052 178.094 -0.042 RESID 78 (A): CA 54.830 54.830 53.985 0.845 RESID 78 (A): CB 18.793 18.793 18.473 0.320 RESID 78 (A): H 8.700 8.700 8.829 -0.129 RESID 79 (T): N 113.087 113.087 114.125 -1.038 RESID 79 (T): HA 4.194 4.194 4.265 -0.071 RESID 79 (T): C 175.587 175.587 175.959 -0.372 RESID 79 (T): CA 64.695 64.695 65.747 -1.052 RESID 79 (T): CB 69.382 69.382 69.521 -0.139 RESID 79 (T): H 8.779 8.779 8.705 0.074 RESID 80 (N): N 118.434 118.434 116.381 2.053 RESID 80 (N): HA 4.737 4.737 4.981 -0.244 RESID 80 (N): CA 53.445 53.445 53.233 0.213 RESID 80 (N): CB 39.383 39.383 39.378 0.005 RESID 80 (N): H 8.584 8.584 8.305 0.279 RESID 81 (K): N 112.429 112.429 114.981 -2.552 RESID 81 (K): C 174.909 174.909 175.342 -0.433 RESID 81 (K): CA 57.664 57.664 57.916 -0.252 RESID 81 (K): CB 28.602 28.602 29.510 -0.908 RESID 81 (K): H 7.966 7.966 8.436 -0.470 RESID 82 (N): N 116.806 116.806 116.607 0.199 RESID 82 (N): HA 4.590 4.590 4.761 -0.171 RESID 82 (N): C 174.999 174.999 173.907 1.092 RESID 82 (N): CA 52.976 52.976 52.053 0.923 RESID 82 (N): CB 38.445 38.445 41.037 -2.592 RESID 82 (N): H 8.455 8.455 7.973 0.482 RESID 83 (I): N 122.447 122.447 118.390 4.057 RESID 83 (I): HA 4.030 4.030 4.521 -0.491 RESID 83 (I): C 176.572 176.572 175.240 1.332 RESID 83 (I): CA 62.350 62.350 60.102 2.248 RESID 83 (I): CB 37.970 37.970 37.355 0.616 RESID 83 (I): H 8.650 8.650 8.445 0.205 RESID 84 (I): N 129.339 129.339 124.272 5.067 RESID 84 (I): HA 3.920 3.920 4.321 -0.401 RESID 84 (I): C 175.873 175.873 176.386 -0.513 RESID 84 (I): CA 62.810 62.810 61.434 1.376 RESID 84 (I): CB 38.840 38.840 38.420 0.419 RESID 84 (I): H 8.930 8.930 8.313 0.617 RESID 85 (A): N 118.867 118.867 119.134 -0.267 RESID 85 (A): C 174.100 174.100 174.907 -0.807 RESID 85 (A): CA 51.570 51.570 51.941 -0.371 RESID 85 (A): H 7.048 7.048 8.200 -1.152 RESID 87 (H): HA 5.154 5.154 4.802 0.352 RESID 87 (H): C 174.986 174.986 174.284 0.702 RESID 87 (H): CB 34.350 34.350 33.066 1.284 RESID 88 (E): N 125.372 125.372 121.103 4.269 RESID 88 (E): HA 4.521 4.521 4.273 0.248 RESID 88 (E): C 179.047 179.047 178.245 0.802 RESID 88 (E): CA 56.726 56.726 57.139 -0.413 RESID 88 (E): CB 30.477 30.477 29.694 0.783 RESID 88 (E): H 9.106 9.106 9.007 0.099 RESID 89 (I): N 124.132 124.132 123.386 0.746 RESID 89 (I): HA 4.019 4.019 3.776 0.243 RESID 89 (I): C 176.095 176.095 177.515 -1.420 RESID 89 (I): CA 62.351 62.351 64.750 -2.399 RESID 89 (I): CB 38.914 38.914 38.215 0.699 RESID 89 (I): H 8.055 8.055 8.849 -0.794 RESID 90 (R): N 116.949 116.949 115.446 1.503 RESID 90 (R): HA 4.338 4.338 4.341 -0.003 RESID 90 (R): C 176.578 176.578 176.182 0.396 RESID 90 (R): CA 57.664 57.664 57.896 -0.232 RESID 90 (R): CB 29.070 29.070 29.258 -0.188 RESID 90 (R): H 8.045 8.045 8.466 -0.421 RESID 91 (N): N 116.320 116.320 116.794 -0.474 RESID 91 (N): HA 5.153 5.153 4.854 0.299 RESID 91 (N): C 174.595 174.595 175.195 -0.600 RESID 91 (N): CA 52.508 52.508 54.076 -1.568 RESID 91 (N): CB 39.852 39.852 40.077 -0.225 RESID 91 (N): H 8.067 8.067 7.942 0.125 RESID 92 (I): N 122.441 122.441 121.787 0.654 RESID 92 (I): HA 5.073 5.073 3.807 1.266 RESID 92 (I): C 175.229 175.229 175.969 -0.740 RESID 92 (I): CA 61.880 61.880 62.827 -0.946 RESID 92 (I): CB 39.850 39.850 37.382 2.468 RESID 92 (I): H 7.483 7.483 7.727 -0.244 RESID 93 (S): N 120.329 120.329 123.591 -3.262 RESID 93 (S): HA 4.684 4.684 4.129 0.555 RESID 93 (S): C 180.744 180.744 174.228 6.516 RESID 93 (S): CA 57.664 57.664 60.878 -3.214 RESID 93 (S): CB 66.570 66.570 63.668 2.902 RESID 93 (S): H 9.545 9.545 8.360 1.185 RESID 94 (C): N 110.900 110.900 114.651 -3.751 RESID 94 (C): HA 3.812 3.812 4.370 -0.558 RESID 94 (C): C 173.973 173.973 172.758 1.215 RESID 94 (C): CA 59.539 59.539 59.100 0.439 RESID 94 (C): CB 26.258 26.258 30.481 -4.223 RESID 94 (C): H 8.858 8.858 7.715 1.143 RESID 95 (A): N 121.379 121.379 122.961 -1.582 RESID 95 (A): HA 4.430 4.430 4.713 -0.283 RESID 95 (A): C 178.098 178.098 175.131 2.967 RESID 95 (A): CA 52.650 52.650 51.825 0.826 RESID 95 (A): CB 19.300 19.300 21.614 -2.314 RESID 95 (A): H 8.360 8.360 8.350 0.010 RESID 96 (A): N 122.576 122.576 122.999 -0.423 RESID 96 (A): HA 4.680 4.680 4.795 -0.115 RESID 96 (A): C 175.716 175.716 174.551 1.165 RESID 96 (A): CA 52.440 52.440 52.063 0.376 RESID 96 (A): CB 22.700 22.700 22.121 0.579 RESID 96 (A): H 9.080 9.080 8.967 0.113 RESID 97 (Q): N 116.903 116.903 119.271 -2.368 RESID 97 (Q): HA 4.930 4.930 4.725 0.205 RESID 97 (Q): C 175.270 175.270 174.321 0.949 RESID 97 (Q): CA 54.851 54.851 53.693 1.158 RESID 97 (Q): CB 33.758 33.758 31.711 2.047 RESID 97 (Q): H 8.369 8.369 8.402 -0.033 RESID 98 (D): N 124.971 124.971 121.105 3.866 RESID 98 (D): C 175.217 175.217 176.317 -1.100 RESID 98 (D): CA 52.039 52.039 51.874 0.165 RESID 98 (D): CB 42.195 42.195 41.565 0.631 RESID 98 (D): H 8.395 8.395 8.380 0.015 RESID 99 (P): HA 4.234 4.234 4.398 -0.164 RESID 99 (P): C 178.433 178.433 177.887 0.546 RESID 99 (P): CA 64.695 64.695 64.834 -0.139 RESID 99 (P): CB 32.352 32.352 32.153 0.199 RESID 100 (E): N 116.223 116.223 118.619 -2.396 RESID 100 (E): HA 4.220 4.220 4.122 0.098 RESID 100 (E): C 176.678 176.678 175.999 0.679 RESID 100 (E): CA 56.726 56.726 58.357 -1.631 RESID 100 (E): CB 30.945 30.945 29.025 1.920 RESID 100 (E): H 8.643 8.643 8.787 -0.144 RESID 101 (D): N 119.053 119.053 118.345 0.708 RESID 101 (D): HA 4.543 4.543 4.890 -0.347 RESID 101 (D): C 174.771 174.771 176.363 -1.592 RESID 101 (D): CA 53.914 53.914 53.023 0.892 RESID 101 (D): CB 40.789 40.789 40.014 0.775 RESID 101 (D): H 7.597 7.597 8.095 -0.498 RESID 102 (L): N 123.986 123.986 121.443 2.543 RESID 102 (L): HA 4.390 4.390 4.218 0.172 RESID 102 (L): C 177.141 177.141 178.193 -1.052 RESID 102 (L): CA 57.660 57.660 57.788 -0.129 RESID 102 (L): CB 42.660 42.660 42.036 0.624 RESID 102 (L): H 8.534 8.534 7.787 0.747 RESID 103 (S): N 112.339 112.339 112.040 0.299 RESID 103 (S): HA 4.290 4.290 4.248 0.042 RESID 103 (S): C 174.106 174.106 174.446 -0.340 RESID 103 (S): CA 60.945 60.945 60.352 0.593 RESID 103 (S): CB 63.757 63.757 63.496 0.261 RESID 103 (S): H 7.867 7.867 8.325 -0.458 RESID 104 (T): N 123.070 123.070 118.312 4.758 RESID 104 (T): HA 5.373 5.373 4.510 0.863 RESID 104 (T): C 180.693 180.693 172.766 7.927 RESID 104 (T): CA 63.289 63.289 63.259 0.030 RESID 104 (T): CB 69.382 69.382 70.006 -0.624 RESID 104 (T): H 8.830 8.830 7.867 0.963 RESID 105 (F): N 122.582 122.582 123.340 -0.758 RESID 105 (F): HA 5.470 5.470 4.931 0.539 RESID 105 (F): C 179.211 179.211 172.136 7.075 RESID 105 (F): CA 55.320 55.320 55.705 -0.384 RESID 105 (F): CB 41.790 41.790 41.495 0.296 RESID 105 (F): H 9.170 9.170 8.696 0.474 RESID 106 (A): N 119.567 119.567 123.083 -3.516 RESID 106 (A): C 175.603 175.603 175.142 0.461 RESID 106 (A): H 8.770 8.770 8.967 -0.197 RESID 107 (Y): N 109.933 109.933 117.930 -7.997 RESID 107 (Y): HA 4.920 4.920 5.007 -0.087 RESID 107 (Y): C 180.426 180.426 172.622 7.804 RESID 107 (Y): CA 57.080 57.080 56.298 0.782 RESID 107 (Y): CB 40.789 40.789 40.983 -0.194 RESID 107 (Y): H 7.950 7.950 9.153 -1.203 RESID 108 (I): N 120.613 120.613 117.410 3.203 RESID 108 (I): HA 5.370 5.370 4.824 0.546 RESID 108 (I): C 176.212 176.212 175.475 0.737 RESID 108 (I): CA 59.540 59.540 58.676 0.864 RESID 108 (I): CB 39.380 39.380 39.759 -0.379 RESID 108 (I): H 8.869 8.869 8.774 0.095 RESID 109 (T): N 116.505 116.505 113.704 2.801 RESID 109 (T): HA 5.669 5.669 4.695 0.974 RESID 109 (T): C 173.505 173.505 172.993 0.512 RESID 109 (T): CA 59.070 59.070 60.272 -1.202 RESID 109 (T): H 9.489 9.489 7.876 1.613 RESID 110 (K): N 122.960 122.960 122.983 -0.023 RESID 110 (K): HA 4.460 4.460 3.970 0.490 RESID 110 (K): C 175.937 175.937 174.961 0.976 RESID 110 (K): CA 55.789 55.789 56.674 -0.885 RESID 110 (K): CB 34.227 34.227 32.510 1.717 RESID 110 (K): H 7.831 7.831 8.184 -0.353 RESID 111 (D): N 127.409 127.409 120.885 6.524 RESID 111 (D): HA 4.781 4.781 4.692 0.089 RESID 111 (D): C 176.396 176.396 177.159 -0.763 RESID 111 (D): CA 53.914 53.914 54.036 -0.122 RESID 111 (D): CB 43.133 43.133 41.370 1.763 RESID 111 (D): H 8.769 8.769 8.216 0.553 RESID 112 (L): N 125.913 125.913 120.545 5.368 RESID 112 (L): HA 4.150 4.150 4.486 -0.336 RESID 112 (L): C 178.553 178.553 177.524 1.029 RESID 112 (L): CA 57.190 57.190 57.813 -0.623 RESID 112 (L): CB 41.790 41.790 42.078 -0.288 RESID 112 (L): H 8.593 8.593 8.651 -0.058 RESID 113 (K): N 117.189 117.189 115.357 1.832 RESID 113 (K): HA 4.262 4.262 4.284 -0.022 RESID 113 (K): C 177.180 177.180 175.914 1.266 RESID 113 (K): CA 58.133 58.133 55.818 2.315 RESID 113 (K): CB 32.820 32.820 32.577 0.243 RESID 113 (K): H 8.207 8.207 7.780 0.427 RESID 114 (S): N 112.492 112.492 113.554 -1.062 RESID 114 (S): CA 58.601 58.601 58.724 -0.123 RESID 114 (S): CB 65.164 65.164 61.786 3.378 RESID 114 (S): H 7.755 7.755 7.889 -0.134 RESID 115 (N): HA 4.389 4.389 4.696 -0.307 RESID 115 (N): C 174.203 174.203 174.742 -0.539 RESID 115 (N): CA 54.383 54.383 54.019 0.364 RESID 115 (N): CB 37.977 37.977 38.934 -0.957 RESID 116 (H): N 116.822 116.822 115.148 1.674 RESID 116 (H): HA 4.930 4.930 4.779 0.151 RESID 116 (H): C 173.898 173.898 173.134 0.764 RESID 116 (H): CA 54.910 54.910 55.668 -0.758 RESID 116 (H): CB 32.650 32.650 32.924 -0.274 RESID 116 (H): H 7.690 7.690 7.585 0.105 RESID 117 (H): N 118.253 118.253 120.679 -2.426 RESID 117 (H): HA 5.320 5.320 4.508 0.812 RESID 117 (H): C 173.695 173.695 174.514 -0.819 RESID 117 (H): CA 56.350 56.350 56.951 -0.601 RESID 117 (H): CB 32.350 32.350 28.936 3.414 RESID 117 (H): H 8.340 8.340 9.017 -0.677 RESID 118 (Y): N 118.301 118.301 124.112 -5.811 RESID 118 (Y): HA 5.010 5.010 4.604 0.406 RESID 118 (Y): C 173.530 173.530 174.373 -0.843 RESID 118 (Y): CA 56.730 56.730 56.617 0.113 RESID 118 (Y): CB 43.240 43.240 40.435 2.805 RESID 118 (Y): H 9.080 9.080 8.453 0.627 RESID 119 (C): N 121.015 121.015 122.694 -1.679 RESID 119 (C): HA 5.063 5.063 4.558 0.505 RESID 119 (C): C 180.664 180.664 173.182 7.482 RESID 119 (C): CA 56.726 56.726 56.871 -0.145 RESID 119 (C): CB 29.539 29.539 29.385 0.154 RESID 119 (C): H 9.120 9.120 8.932 0.188 RESID 120 (H): N 110.134 110.134 128.476 -18.342 RESID 120 (H): HA 4.699 4.699 4.763 -0.064 RESID 120 (H): C 180.776 180.776 173.197 7.579 RESID 120 (H): CA 55.320 55.320 54.480 0.840 RESID 120 (H): CB 32.352 32.352 33.079 -0.727 RESID 120 (H): H 8.482 8.482 8.926 -0.444 RESID 121 (V): N 120.855 120.855 125.888 -5.033 RESID 121 (V): HA 4.350 4.350 4.355 -0.005 RESID 121 (V): C 173.419 173.419 172.817 0.602 RESID 121 (V): CA 61.410 61.410 60.794 0.616 RESID 121 (V): CB 33.280 33.280 34.073 -0.793 RESID 121 (V): H 7.929 7.929 8.867 -0.938 RESID 122 (F): N 124.384 124.384 128.256 -3.872 RESID 122 (F): HA 5.420 5.420 5.164 0.256 RESID 122 (F): C 174.876 174.876 174.530 0.346 RESID 122 (F): CA 55.320 55.320 55.878 -0.558 RESID 122 (F): CB 44.540 44.540 43.497 1.043 RESID 122 (F): H 8.910 8.910 9.067 -0.157 RESID 123 (T): N 112.451 112.451 113.360 -0.909 RESID 123 (T): HA 5.147 5.147 4.556 0.591 RESID 123 (T): C 174.096 174.096 173.348 0.748 RESID 123 (T): CA 61.843 61.843 59.926 1.917 RESID 123 (T): CB 71.218 71.218 70.462 0.756 RESID 123 (T): H 8.668 8.668 9.024 -0.356 RESID 124 (A): N 128.922 128.922 125.155 3.767 RESID 124 (A): HA 4.720 4.720 4.817 -0.098 RESID 124 (A): C 177.168 177.168 176.318 0.850 RESID 124 (A): CA 50.890 50.890 49.892 0.998 RESID 124 (A): CB 21.100 21.100 21.465 -0.365 RESID 124 (A): H 9.180 9.180 8.667 0.513 RESID 125 (F): N 115.427 115.427 117.723 -2.296 RESID 125 (F): HA 4.290 4.290 4.442 -0.152 RESID 125 (F): C 174.703 174.703 175.241 -0.538 RESID 125 (F): CA 60.470 60.470 59.421 1.049 RESID 125 (F): CB 38.060 38.060 39.710 -1.650 RESID 125 (F): H 8.560 8.560 9.303 -0.743 RESID 126 (D): N 115.745 115.745 118.582 -2.837 RESID 126 (D): HA 4.843 4.843 4.935 -0.092 RESID 126 (D): C 176.532 176.532 176.118 0.414 RESID 126 (D): CA 53.445 53.445 53.124 0.321 RESID 126 (D): CB 44.070 44.070 43.522 0.548 RESID 126 (D): H 7.417 7.417 7.750 -0.333 RESID 127 (V): N 121.923 121.923 123.728 -1.805 RESID 127 (V): HA 3.590 3.590 3.628 -0.038 RESID 127 (V): C 176.863 176.863 177.338 -0.475 RESID 127 (V): CA 65.630 65.630 66.899 -1.269 RESID 127 (V): CB 31.830 31.830 32.049 -0.219 RESID 127 (V): H 8.508 8.508 8.637 -0.129 RESID 128 (N): N 118.851 118.851 117.925 0.926 RESID 128 (N): HA 4.476 4.476 4.370 0.106 RESID 128 (N): C 178.251 178.251 177.274 0.977 RESID 128 (N): CA 56.258 56.258 56.401 -0.143 RESID 128 (N): CB 37.977 37.977 38.030 -0.053 RESID 128 (N): H 8.207 8.207 8.477 -0.270 RESID 129 (L): N 122.549 122.549 119.498 3.051 RESID 129 (L): HA 4.210 4.210 3.652 0.558 RESID 129 (L): C 178.003 178.003 177.679 0.324 RESID 129 (L): CA 57.190 57.190 57.419 -0.229 RESID 129 (L): CB 41.790 41.790 41.423 0.367 RESID 129 (L): H 8.223 8.223 7.932 0.291 RESID 130 (A): N 120.036 120.036 121.529 -1.493 RESID 130 (A): HA 3.310 3.310 3.873 -0.563 RESID 130 (A): C 178.172 178.172 179.126 -0.954 RESID 130 (A): CA 55.780 55.780 55.342 0.438 RESID 130 (A): CB 19.070 19.070 18.076 0.994 RESID 130 (A): H 7.360 7.360 8.146 -0.786 RESID 131 (A): N 116.989 116.989 119.751 -2.762 RESID 131 (A): HA 3.710 3.710 3.850 -0.140 RESID 131 (A): C 180.163 180.163 179.665 0.498 RESID 131 (A): CA 55.780 55.780 54.962 0.818 RESID 131 (A): CB 17.830 17.830 18.086 -0.256 RESID 131 (A): H 7.360 7.360 8.164 -0.804 RESID 132 (E): N 119.462 119.462 119.386 0.076 RESID 132 (E): HA 3.888 3.888 3.977 -0.089 RESID 132 (E): C 179.243 179.243 178.859 0.384 RESID 132 (E): CA 59.539 59.539 58.980 0.559 RESID 132 (E): CB 29.539 29.539 29.085 0.454 RESID 132 (E): H 7.673 7.673 8.075 -0.402 RESID 133 (I): N 123.218 123.218 120.981 2.237 RESID 133 (I): HA 2.780 2.780 3.570 -0.790 RESID 133 (I): C 177.421 177.421 178.027 -0.606 RESID 133 (I): CA 66.490 66.490 65.340 1.150 RESID 133 (I): CB 36.650 36.650 37.912 -1.262 RESID 133 (I): H 8.154 8.154 8.051 0.103 RESID 134 (I): N 118.244 118.244 118.835 -0.591 RESID 134 (I): HA 3.540 3.540 3.447 0.093 RESID 134 (I): C 179.385 179.385 178.161 1.224 RESID 134 (I): CA 63.280 63.280 64.627 -1.347 RESID 134 (I): CB 36.100 36.100 36.591 -0.491 RESID 134 (I): H 7.376 7.376 7.724 -0.348 RESID 135 (L): N 123.061 123.061 120.225 2.836 RESID 135 (L): HA 4.190 4.190 3.895 0.295 RESID 135 (L): C 179.858 179.858 179.057 0.801 RESID 135 (L): CA 58.190 58.190 58.952 -0.762 RESID 135 (L): CB 41.860 41.860 41.193 0.667 RESID 135 (L): H 8.036 8.036 8.281 -0.245 RESID 136 (T): N 119.647 119.647 115.631 4.016 RESID 136 (T): HA 3.725 3.725 3.962 -0.237 RESID 136 (T): C 176.088 176.088 176.426 -0.338 RESID 136 (T): CA 58.601 58.601 67.079 -8.478 RESID 136 (T): CB 67.976 67.976 68.971 -0.995 RESID 136 (T): H 8.508 8.508 8.140 0.368 RESID 137 (L): N 123.182 123.182 121.898 1.284 RESID 137 (L): HA 3.740 3.740 3.801 -0.061 RESID 137 (L): C 178.341 178.341 178.467 -0.126 RESID 137 (L): CA 58.260 58.260 58.169 0.091 RESID 137 (L): CB 41.550 41.550 41.569 -0.019 RESID 137 (L): H 8.520 8.520 8.564 -0.044 RESID 138 (G): N 105.266 105.266 105.003 0.263 RESID 138 (G): C 176.973 176.973 175.719 1.254 RESID 138 (G): CA 47.351 47.351 46.988 0.363 RESID 138 (G): H 7.858 7.858 7.892 -0.034 RESID 139 (Q): N 123.485 123.485 122.546 0.939 RESID 139 (Q): C 177.891 177.891 178.412 -0.521 RESID 139 (Q): CA 58.601 58.601 58.290 0.311 RESID 139 (Q): CB 28.133 28.133 28.190 -0.057 RESID 139 (Q): H 8.195 8.195 8.069 0.126 RESID 140 (A): N 122.754 122.754 121.379 1.375 RESID 140 (A): HA 3.709 3.709 4.145 -0.436 RESID 140 (A): C 178.987 178.987 179.223 -0.236 RESID 140 (A): CA 55.780 55.780 54.539 1.241 RESID 140 (A): CB 17.410 17.410 18.167 -0.757 RESID 140 (A): H 8.530 8.530 8.557 -0.027 RESID 141 (F): N 116.275 116.275 120.170 -3.895 RESID 141 (F): HA 4.090 4.090 4.499 -0.409 RESID 141 (F): C 178.129 178.129 176.575 1.554 RESID 141 (F): CA 61.240 61.240 58.822 2.417 RESID 141 (F): CB 39.383 39.383 39.089 0.294 RESID 141 (F): H 7.920 7.920 8.006 -0.086 RESID 142 (E): N 119.967 119.967 117.677 2.290 RESID 142 (E): HA 4.227 4.227 3.255 0.972 RESID 142 (E): C 179.250 179.250 178.215 1.035 RESID 142 (E): CA 59.539 59.539 57.200 2.339 RESID 142 (E): CB 29.539 29.539 29.989 -0.450 RESID 142 (E): H 7.713 7.713 8.023 -0.310 RESID 143 (V): N 120.189 120.189 118.551 1.638 RESID 143 (V): HA 3.683 3.683 3.632 0.051 RESID 143 (V): C 178.066 178.066 175.190 2.876 RESID 143 (V): CA 66.570 66.570 64.400 2.170 RESID 143 (V): CB 31.883 31.883 31.733 0.150 RESID 143 (V): H 8.608 8.608 7.517 1.091 RESID 144 (A): N 121.753 121.753 118.224 3.529 RESID 144 (A): HA 4.000 4.000 4.294 -0.294 RESID 144 (A): C 180.776 180.776 175.495 5.281 RESID 144 (A): CA 55.780 55.780 51.398 4.381 RESID 144 (A): CB 18.770 18.770 20.897 -2.127 RESID 144 (A): H 8.399 8.399 6.893 1.506 RESID 145 (Y): N 119.962 119.962 121.668 -1.706 RESID 145 (Y): HA 4.190 4.190 4.538 -0.348 RESID 145 (Y): C 177.645 177.645 176.171 1.474 RESID 145 (Y): CA 60.880 60.880 58.556 2.324 RESID 145 (Y): CB 37.980 37.980 39.429 -1.449 RESID 145 (Y): H 8.190 8.190 8.428 -0.238 N HA C CA CB H RESID 15 (I): ----- -0.070 1.057 0.422 1.378 ----- RESID 16 (A): 1.809 -0.027 0.118 0.316 1.020 0.255 RESID 17 (Q): 1.233 -0.020 -1.272 -0.397 0.436 0.000 RESID 18 (S): -1.193 -0.333 0.772 0.314 -0.527 -0.300 RESID 19 (C): -2.177 -0.283 7.516 0.708 -0.054 0.054 RESID 20 (D): -3.445 ----- ----- -0.392 -2.159 -0.141 RESID 21 (Y): 1.072 0.052 1.489 0.358 -0.412 0.353 RESID 22 (K): 1.671 -0.206 0.530 0.954 -0.058 0.130 RESID 23 (A): -3.512 -0.240 -1.151 1.197 -1.492 -0.082 RESID 24 (A): -3.315 0.029 0.142 0.535 -0.072 -0.400 RESID 25 (Y): -3.896 0.533 ----- -4.048 1.920 -0.318 RESID 26 (L): 0.977 -0.136 -0.066 0.115 -1.890 0.945 RESID 27 (G): 2.708 ----- 5.105 -1.486 ----- -1.659 RESID 28 (S): -2.559 0.795 ----- -1.349 -0.433 -0.279 RESID 29 (M): -2.758 0.146 -0.491 0.113 0.308 -0.078 RESID 30 (L): 3.586 0.046 0.789 1.176 1.035 0.307 RESID 31 (I): 0.529 -0.210 -0.844 -1.429 0.969 -0.090 RESID 32 (K): ----- 0.133 -0.568 -0.018 0.527 ----- RESID 33 (E): -1.936 0.108 -1.025 -1.037 2.113 -0.386 RESID 34 (L): 1.373 -0.445 0.304 0.068 -0.484 0.456 RESID 35 (R): 3.537 -0.070 0.109 0.037 -0.208 0.155 RESID 36 (G): -5.176 ----- ----- 0.040 ----- -1.566 RESID 37 (T): ----- -0.107 -0.196 0.856 -0.360 ----- RESID 38 (E): -0.491 0.179 1.282 -0.120 0.517 -0.000 RESID 39 (S): 2.511 ----- -0.552 0.679 ----- -0.337 RESID 40 (T): ----- 0.048 -1.529 0.925 -0.320 ----- RESID 41 (Q): 2.144 -0.442 0.188 1.851 0.031 -0.337 RESID 42 (D): -1.352 -0.101 -0.381 0.610 1.515 -0.166 RESID 43 (A): -1.658 -0.168 0.157 0.101 0.893 -0.470 RESID 44 (C): -2.509 -0.131 -0.394 2.285 1.206 -0.528 RESID 45 (A): -2.240 0.069 -5.356 0.022 -0.164 -0.882 RESID 46 (K): -0.242 0.024 0.835 ----- ----- -0.056 RESID 47 (M): -0.035 0.156 1.160 -1.575 -1.707 0.356 RESID 48 (R): 0.272 -0.123 0.485 1.472 0.503 -0.217 RESID 49 (A): -1.948 -0.589 0.776 0.037 -0.685 -0.847 RESID 50 (N): -0.811 0.029 -0.555 -0.028 0.932 -0.395 RESID 51 (C): -1.548 -0.071 -1.717 1.658 -0.210 -0.317 RESID 52 (Q): -2.161 0.246 ----- -1.897 0.446 -0.384 RESID 53 (K): 0.022 ----- ----- -1.136 0.370 -0.378 RESID 55 (T): ----- 0.132 ----- -0.433 -0.624 ----- RESID 56 (E): -1.608 0.172 -1.075 -1.271 2.111 -0.227 RESID 57 (Q): 0.325 0.099 -0.016 -0.770 1.291 -0.411 RESID 58 (M): 2.742 -0.105 1.301 0.146 -1.673 0.460 RESID 59 (K): 2.708 -0.260 2.481 1.463 -1.378 -0.581 RESID 60 (K): 0.152 -0.239 0.133 1.096 0.695 -0.366 RESID 61 (V): 1.512 0.174 -1.366 -1.215 1.315 -0.641 RESID 62 (P): ----- -0.028 0.447 0.574 -1.542 ----- RESID 63 (T): 3.284 0.001 1.442 0.549 -1.166 0.136 RESID 64 (I): -3.731 ----- ----- 0.184 0.595 0.275 RESID 65 (I): ----- 0.626 0.742 -0.962 0.695 ----- RESID 66 (L): -19.581 0.124 -0.543 -0.368 2.073 0.366 RESID 67 (S): 0.879 0.298 1.594 0.233 0.671 0.496 RESID 68 (V): 2.132 0.230 0.619 2.594 0.234 0.335 RESID 69 (S): -1.575 -0.063 -1.337 0.973 1.353 0.004 RESID 70 (A): -6.101 0.034 -0.529 -0.067 -0.231 -0.040 RESID 71 (K): -2.558 -0.150 1.286 2.072 1.855 -0.271 RESID 72 (G): 2.584 ----- ----- 0.595 ----- -0.035 RESID 73 (V): -1.011 0.247 ----- -0.516 0.178 0.194 RESID 74 (K): 0.071 0.405 ----- 0.014 0.672 0.027 RESID 75 (F): 1.508 0.508 ----- -2.659 -1.393 -0.713 RESID 76 (I): 0.508 0.266 1.039 -0.755 -0.505 0.201 RESID 77 (D): 2.543 -0.477 1.538 3.648 0.459 0.588 RESID 78 (A): 0.661 -0.396 -0.042 0.845 0.320 -0.129 RESID 79 (T): -1.038 -0.071 -0.372 -1.052 -0.139 0.074 RESID 80 (N): 2.053 -0.244 ----- 0.213 0.005 0.279 RESID 81 (K): -2.552 ----- -0.433 -0.252 -0.908 -0.470 RESID 82 (N): 0.199 -0.171 1.092 0.923 -2.592 0.482 RESID 83 (I): 4.057 -0.491 1.332 2.248 0.616 0.205 RESID 84 (I): 5.067 -0.401 -0.513 1.376 0.419 0.617 RESID 85 (A): -0.267 ----- -0.807 -0.371 ----- -1.152 RESID 87 (H): ----- 0.352 0.702 ----- 1.284 ----- RESID 88 (E): 4.269 0.248 0.802 -0.413 0.783 0.099 RESID 89 (I): 0.746 0.243 -1.420 -2.399 0.699 -0.794 RESID 90 (R): 1.503 -0.003 0.396 -0.232 -0.188 -0.421 RESID 91 (N): -0.474 0.299 -0.600 -1.568 -0.225 0.125 RESID 92 (I): 0.654 1.266 -0.740 -0.946 2.468 -0.244 RESID 93 (S): -3.262 0.555 6.516 -3.214 2.902 1.185 RESID 94 (C): -3.751 -0.558 1.215 0.439 -4.223 1.143 RESID 95 (A): -1.582 -0.283 2.967 0.826 -2.314 0.010 RESID 96 (A): -0.423 -0.115 1.165 0.376 0.579 0.113 RESID 97 (Q): -2.368 0.205 0.949 1.158 2.047 -0.033 RESID 98 (D): 3.866 ----- -1.100 0.165 0.631 0.015 RESID 99 (P): ----- -0.164 0.546 -0.139 0.199 ----- RESID 100 (E): -2.396 0.098 0.679 -1.631 1.920 -0.144 RESID 101 (D): 0.708 -0.347 -1.592 0.892 0.775 -0.498 RESID 102 (L): 2.543 0.172 -1.052 -0.129 0.624 0.747 RESID 103 (S): 0.299 0.042 -0.340 0.593 0.261 -0.458 RESID 104 (T): 4.758 0.863 7.927 0.030 -0.624 0.963 RESID 105 (F): -0.758 0.539 7.075 -0.384 0.296 0.474 RESID 106 (A): -3.516 ----- 0.461 ----- ----- -0.197 RESID 107 (Y): -7.997 -0.087 7.804 0.782 -0.194 -1.203 RESID 108 (I): 3.203 0.546 0.737 0.864 -0.379 0.095 RESID 109 (T): 2.801 0.974 0.512 -1.202 ----- 1.613 RESID 110 (K): -0.023 0.490 0.976 -0.885 1.717 -0.353 RESID 111 (D): 6.524 0.089 -0.763 -0.122 1.763 0.553 RESID 112 (L): 5.368 -0.336 1.029 -0.623 -0.288 -0.058 RESID 113 (K): 1.832 -0.022 1.266 2.315 0.243 0.427 RESID 114 (S): -1.062 ----- ----- -0.123 3.378 -0.134 RESID 115 (N): ----- -0.307 -0.539 0.364 -0.957 ----- RESID 116 (H): 1.674 0.151 0.764 -0.758 -0.274 0.105 RESID 117 (H): -2.426 0.812 -0.819 -0.601 3.414 -0.677 RESID 118 (Y): -5.811 0.406 -0.843 0.113 2.805 0.627 RESID 119 (C): -1.679 0.505 7.482 -0.145 0.154 0.188 RESID 120 (H): -18.342 -0.064 7.579 0.840 -0.727 -0.444 RESID 121 (V): -5.033 -0.005 0.602 0.616 -0.793 -0.938 RESID 122 (F): -3.872 0.256 0.346 -0.558 1.043 -0.157 RESID 123 (T): -0.909 0.591 0.748 1.917 0.756 -0.356 RESID 124 (A): 3.767 -0.098 0.850 0.998 -0.365 0.513 RESID 125 (F): -2.296 -0.152 -0.538 1.049 -1.650 -0.743 RESID 126 (D): -2.837 -0.092 0.414 0.321 0.548 -0.333 RESID 127 (V): -1.805 -0.038 -0.475 -1.269 -0.219 -0.129 RESID 128 (N): 0.926 0.106 0.977 -0.143 -0.053 -0.270 RESID 129 (L): 3.051 0.558 0.324 -0.229 0.367 0.291 RESID 130 (A): -1.493 -0.563 -0.954 0.438 0.994 -0.786 RESID 131 (A): -2.762 -0.140 0.498 0.818 -0.256 -0.804 RESID 132 (E): 0.076 -0.089 0.384 0.559 0.454 -0.402 RESID 133 (I): 2.237 -0.790 -0.606 1.150 -1.262 0.103 RESID 134 (I): -0.591 0.093 1.224 -1.347 -0.491 -0.348 RESID 135 (L): 2.836 0.295 0.801 -0.762 0.667 -0.245 RESID 136 (T): 4.016 -0.237 -0.338 -8.478 -0.995 0.368 RESID 137 (L): 1.284 -0.061 -0.126 0.091 -0.019 -0.044 RESID 138 (G): 0.263 ----- 1.254 0.363 ----- -0.034 RESID 139 (Q): 0.939 ----- -0.521 0.311 -0.057 0.126 RESID 140 (A): 1.375 -0.436 -0.236 1.241 -0.757 -0.027 RESID 141 (F): -3.895 -0.409 1.554 2.417 0.294 -0.086 RESID 142 (E): 2.290 0.972 1.035 2.339 -0.450 -0.310 RESID 143 (V): 1.638 0.051 2.876 2.170 0.150 1.091 RESID 144 (A): 3.529 -0.294 5.281 4.381 -2.127 1.506 RESID 145 (Y): -1.706 -0.348 1.474 2.324 -1.449 -0.238 DATA CS_STAT_INFO N RMS: 3.612 ppm Count: 120 Average Difference: 0.380 +/- 3.607 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 121 Average Difference: -0.041 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 2.221 ppm Count: 116 Average Difference: -0.709 +/- 2.114 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 127 Average Difference: -0.138 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 121 Average Difference: -0.171 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 120 Average Difference: 0.066 +/- 0.538 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 120.827 -0.049 RESID 13 (K): C 176.476 176.476 174.690 1.786 RESID 13 (K): CA 58.601 58.601 55.560 3.041 RESID 13 (K): CB 32.820 32.820 33.072 -0.251 RESID 13 (K): H 7.984 7.984 8.425 -0.441 RESID 15 (I): HA 3.820 3.820 4.115 -0.295 RESID 15 (I): C 176.376 176.376 176.536 -0.160 RESID 15 (I): CA 63.570 63.570 63.127 0.443 RESID 15 (I): CB 39.380 39.380 38.105 1.275 RESID 16 (A): N 121.364 121.364 120.843 0.521 RESID 16 (A): HA 4.438 4.438 4.576 -0.138 RESID 16 (A): C 177.494 177.494 177.821 -0.327 RESID 16 (A): CA 52.976 52.976 52.840 0.136 RESID 16 (A): CB 20.333 20.333 19.408 0.925 RESID 16 (A): H 8.081 8.081 7.784 0.297 RESID 17 (Q): N 118.109 118.109 116.652 1.457 RESID 17 (Q): HA 4.573 4.573 4.520 0.053 RESID 17 (Q): C 173.632 173.632 174.469 -0.837 RESID 17 (Q): CA 54.851 54.851 55.332 -0.481 RESID 17 (Q): CB 30.477 30.477 30.466 0.011 RESID 17 (Q): H 7.550 7.550 8.131 -0.581 RESID 18 (S): N 112.384 112.384 113.134 -0.750 RESID 18 (S): HA 4.388 4.388 4.734 -0.346 RESID 18 (S): C 173.780 173.780 172.204 1.576 RESID 18 (S): CA 57.664 57.664 58.068 -0.404 RESID 18 (S): CB 65.164 65.164 65.109 0.055 RESID 18 (S): H 7.666 7.666 8.127 -0.461 RESID 19 (C): N 120.116 120.116 122.643 -2.527 RESID 19 (C): HA 4.330 4.330 4.434 -0.104 RESID 19 (C): C 180.387 180.387 173.184 7.203 RESID 19 (C): CA 58.601 58.601 58.708 -0.107 RESID 19 (C): CB 30.008 30.008 29.071 0.937 RESID 19 (C): H 8.835 8.835 8.737 0.098 RESID 20 (D): N 124.416 124.416 123.609 0.807 RESID 20 (D): CA 52.976 52.976 52.944 0.032 RESID 20 (D): CB 42.195 42.195 44.946 -2.751 RESID 20 (D): H 7.847 7.847 7.933 -0.086 RESID 21 (Y): N 121.296 121.296 119.282 2.014 RESID 21 (Y): HA 4.730 4.730 4.705 0.025 RESID 21 (Y): C 175.793 175.793 174.290 1.503 RESID 21 (Y): CA 57.200 57.200 56.383 0.817 RESID 21 (Y): CB 43.240 43.240 42.951 0.289 RESID 21 (Y): H 9.070 9.070 8.696 0.374 RESID 22 (K): N 122.820 122.820 120.808 2.012 RESID 22 (K): HA 5.192 5.192 5.372 -0.180 RESID 22 (K): C 175.793 175.793 175.441 0.352 RESID 22 (K): CA 56.258 56.258 55.382 0.876 RESID 22 (K): CB 33.758 33.758 33.376 0.382 RESID 22 (K): H 8.711 8.711 8.523 0.188 RESID 23 (A): N 123.073 123.073 126.280 -3.207 RESID 23 (A): HA 4.730 4.730 4.810 -0.080 RESID 23 (A): C 174.515 174.515 175.354 -0.839 RESID 23 (A): CA 51.570 51.570 49.999 1.571 RESID 23 (A): CB 21.628 21.628 22.941 -1.313 RESID 23 (A): H 8.727 8.727 8.740 -0.013 RESID 24 (A): N 122.486 122.486 122.055 0.431 RESID 24 (A): HA 5.181 5.181 4.879 0.302 RESID 24 (A): C 176.835 176.835 175.958 0.877 RESID 24 (A): CA 51.570 51.570 50.469 1.101 RESID 24 (A): CB 20.120 20.120 20.804 -0.684 RESID 24 (A): H 8.675 8.675 9.015 -0.340 RESID 25 (Y): N 122.698 122.698 125.658 -2.960 RESID 25 (Y): HA 5.010 5.010 4.594 0.416 RESID 25 (Y): CA 54.340 54.340 59.067 -4.727 RESID 25 (Y): CB 39.850 39.850 38.497 1.353 RESID 25 (Y): H 8.270 8.270 8.501 -0.231 RESID 26 (L): N 127.997 127.997 130.034 -2.037 RESID 26 (L): HA 3.920 3.920 4.331 -0.411 RESID 26 (L): C 175.983 175.983 176.758 -0.775 RESID 26 (L): CA 56.726 56.726 55.776 0.951 RESID 26 (L): CB 41.070 41.070 43.267 -2.197 RESID 26 (L): H 8.700 8.700 8.101 0.599 RESID 27 (G): N 102.901 102.901 102.221 0.680 RESID 27 (G): C 176.219 176.219 171.669 4.550 RESID 27 (G): CA 43.601 43.601 45.289 -1.688 RESID 27 (G): H 5.891 5.891 7.898 -2.007 RESID 28 (S): N 111.551 111.551 115.297 -3.746 RESID 28 (S): HA 5.785 5.785 5.364 0.420 RESID 28 (S): CA 56.258 56.258 57.790 -1.532 RESID 28 (S): CB 65.632 65.632 66.229 -0.597 RESID 28 (S): H 7.981 7.981 8.436 -0.455 RESID 29 (M): N 119.493 119.493 123.514 -4.021 RESID 29 (M): HA 4.725 4.725 4.698 0.027 RESID 29 (M): C 174.143 174.143 174.561 -0.418 RESID 29 (M): CA 54.036 54.036 54.246 -0.210 RESID 29 (M): CB 37.268 37.268 36.352 0.916 RESID 29 (M): H 8.704 8.704 8.875 -0.171 RESID 30 (L): N 128.150 128.150 125.941 2.209 RESID 30 (L): HA 3.785 3.785 3.782 0.003 RESID 30 (L): C 175.857 175.857 175.379 0.478 RESID 30 (L): CA 56.250 56.250 54.770 1.480 RESID 30 (L): CB 42.660 42.660 41.608 1.052 RESID 30 (L): H 8.630 8.630 8.504 0.126 RESID 31 (I): N 127.723 127.723 127.447 0.276 RESID 31 (I): HA 4.190 4.190 4.245 -0.055 RESID 31 (I): C 174.881 174.881 175.483 -0.602 RESID 31 (I): CA 57.660 57.660 58.905 -1.245 RESID 31 (I): CB 37.110 37.110 35.696 1.414 RESID 31 (I): H 8.560 8.560 8.427 0.133 RESID 32 (K): HA 4.055 4.055 4.065 -0.010 RESID 32 (K): C 176.272 176.272 176.879 -0.607 RESID 32 (K): CA 58.601 58.601 58.846 -0.245 RESID 32 (K): CB 32.820 32.820 32.936 -0.116 RESID 33 (E): N 118.638 118.638 120.056 -1.418 RESID 33 (E): HA 4.388 4.388 4.150 0.238 RESID 33 (E): C 173.962 173.962 175.584 -1.622 RESID 33 (E): CA 54.851 54.851 55.829 -0.978 RESID 33 (E): CB 30.945 30.945 28.958 1.987 RESID 33 (E): H 7.723 7.723 8.202 -0.479 RESID 34 (L): N 126.535 126.535 124.981 1.554 RESID 34 (L): HA 3.945 3.945 4.190 -0.245 RESID 34 (L): C 176.870 176.870 177.209 -0.339 RESID 34 (L): CA 54.850 54.850 55.090 -0.240 RESID 34 (L): CB 41.720 41.720 42.053 -0.333 RESID 34 (L): H 8.446 8.446 8.225 0.221 RESID 35 (R): N 128.447 128.447 123.758 4.689 RESID 35 (R): HA 4.555 4.555 4.480 0.075 RESID 35 (R): C 176.110 176.110 176.095 0.015 RESID 35 (R): CA 54.851 54.851 54.773 0.078 RESID 35 (R): CB 30.477 30.477 30.623 -0.146 RESID 35 (R): H 8.680 8.680 8.611 0.069 RESID 36 (G): N 107.406 107.406 113.749 -6.343 RESID 36 (G): CA 45.906 45.906 45.479 0.427 RESID 36 (G): H 7.182 7.182 8.432 -1.250 RESID 37 (T): HA 4.060 4.060 4.019 0.041 RESID 37 (T): C 176.634 176.634 175.569 1.065 RESID 37 (T): CA 65.632 65.632 63.301 2.331 RESID 37 (T): CB 68.445 68.445 68.406 0.039 RESID 38 (E): N 122.251 122.251 122.322 -0.071 RESID 38 (E): HA 4.126 4.126 3.892 0.234 RESID 38 (E): C 179.981 179.981 178.308 1.673 RESID 38 (E): CA 60.008 60.008 59.628 0.380 RESID 38 (E): CB 29.539 29.539 29.331 0.208 RESID 38 (E): H 8.450 8.450 8.649 -0.199 RESID 39 (S): N 115.966 115.966 114.240 1.726 RESID 39 (S): C 175.991 175.991 176.545 -0.554 RESID 39 (S): CA 62.820 62.820 61.440 1.380 RESID 39 (S): H 7.522 7.522 7.759 -0.237 RESID 40 (T): HA 4.049 4.049 3.968 0.081 RESID 40 (T): C 175.972 175.972 176.580 -0.608 RESID 40 (T): CA 66.101 66.101 65.460 0.641 RESID 40 (T): CB 67.976 67.976 68.550 -0.574 RESID 41 (Q): N 120.354 120.354 121.200 -0.846 RESID 41 (Q): HA 3.759 3.759 3.984 -0.225 RESID 41 (Q): C 178.483 178.483 177.932 0.551 RESID 41 (Q): CA 60.476 60.476 59.189 1.287 RESID 41 (Q): CB 28.133 28.133 28.430 -0.297 RESID 41 (Q): H 8.271 8.271 8.506 -0.235 RESID 42 (D): N 120.757 120.757 120.456 0.301 RESID 42 (D): HA 4.359 4.359 4.430 -0.071 RESID 42 (D): C 177.480 177.480 178.096 -0.616 RESID 42 (D): CA 57.664 57.664 57.435 0.229 RESID 42 (D): CB 42.195 42.195 41.133 1.062 RESID 42 (D): H 7.954 7.954 8.097 -0.143 RESID 43 (A): N 120.587 120.587 122.319 -1.732 RESID 43 (A): HA 3.990 3.990 4.148 -0.158 RESID 43 (A): C 179.767 179.767 179.915 -0.148 RESID 43 (A): CA 55.320 55.320 54.982 0.338 RESID 43 (A): CB 19.230 19.230 18.233 0.997 RESID 43 (A): H 7.842 7.842 8.252 -0.410 RESID 44 (C): N 115.428 115.428 118.111 -2.683 RESID 44 (C): HA 3.895 3.895 3.970 -0.075 RESID 44 (C): C 176.076 176.076 176.357 -0.281 RESID 44 (C): CA 64.695 64.695 64.365 0.330 RESID 44 (C): CB 27.664 27.664 27.325 0.339 RESID 44 (C): H 7.900 7.900 8.403 -0.503 RESID 45 (A): N 120.487 120.487 122.178 -1.691 RESID 45 (A): HA 4.000 4.000 3.969 0.031 RESID 45 (A): C 173.506 173.506 179.013 -5.507 RESID 45 (A): CA 55.320 55.320 55.438 -0.118 RESID 45 (A): CB 17.940 17.940 18.161 -0.221 RESID 45 (A): H 7.250 7.250 8.117 -0.867 RESID 46 (K): N 119.267 119.267 119.216 0.051 RESID 46 (K): HA 3.947 3.947 3.947 -0.000 RESID 46 (K): C 179.561 179.561 178.759 0.802 RESID 46 (K): H 8.102 8.102 8.138 -0.036 RESID 47 (M): N 118.009 118.009 118.449 -0.440 RESID 47 (M): HA 4.214 4.214 4.121 0.093 RESID 47 (M): C 179.526 179.526 178.032 1.494 RESID 47 (M): CA 57.195 57.195 59.207 -2.012 RESID 47 (M): CB 30.945 30.945 32.854 -1.909 RESID 47 (M): H 8.585 8.585 7.870 0.715 RESID 48 (R): N 119.962 119.962 119.125 0.837 RESID 48 (R): HA 3.856 3.856 3.871 -0.015 RESID 48 (R): C 178.875 178.875 177.736 1.139 RESID 48 (R): CA 60.945 60.945 59.287 1.658 RESID 48 (R): CB 30.477 30.477 29.906 0.571 RESID 48 (R): H 8.190 8.190 8.549 -0.359 RESID 49 (A): N 120.640 120.640 119.874 0.766 RESID 49 (A): HA 3.743 3.743 4.152 -0.409 RESID 49 (A): C 180.169 180.169 179.517 0.652 RESID 49 (A): CA 54.851 54.851 54.173 0.678 RESID 49 (A): CB 17.821 17.821 19.118 -1.297 RESID 49 (A): H 7.671 7.671 8.264 -0.593 RESID 50 (N): N 116.063 116.063 118.862 -2.799 RESID 50 (N): HA 4.474 4.474 4.492 -0.017 RESID 50 (N): C 177.084 177.084 177.195 -0.111 RESID 50 (N): CA 55.789 55.789 55.311 0.478 RESID 50 (N): CB 38.914 38.914 38.035 0.879 RESID 50 (N): H 7.893 7.893 8.404 -0.511 RESID 51 (C): N 116.884 116.884 118.609 -1.725 RESID 51 (C): HA 4.306 4.306 3.982 0.324 RESID 51 (C): C 175.002 175.002 176.539 -1.537 RESID 51 (C): CA 61.414 61.414 62.505 -1.091 RESID 51 (C): CB 27.664 27.664 26.487 1.177 RESID 51 (C): H 7.770 7.770 8.532 -0.762 RESID 52 (Q): N 117.831 117.831 119.455 -1.624 RESID 52 (Q): HA 4.228 4.228 4.071 0.157 RESID 52 (Q): CA 56.726 56.726 58.680 -1.954 RESID 52 (Q): CB 29.070 29.070 28.582 0.488 RESID 52 (Q): H 7.796 7.796 8.295 -0.499 RESID 53 (K): N 118.841 118.841 119.009 -0.168 RESID 53 (K): CA 57.195 57.195 57.940 -0.744 RESID 53 (K): CB 33.289 33.289 32.601 0.688 RESID 53 (K): H 7.686 7.686 7.874 -0.188 RESID 55 (T): HA 4.304 4.304 3.943 0.361 RESID 55 (T): CA 63.757 63.757 66.587 -2.830 RESID 55 (T): CB 68.914 68.914 68.854 0.060 RESID 56 (E): N 120.861 120.861 120.455 0.406 RESID 56 (E): HA 4.147 4.147 4.029 0.118 RESID 56 (E): C 177.656 177.656 178.966 -1.310 RESID 56 (E): CA 58.133 58.133 58.983 -0.850 RESID 56 (E): CB 30.008 30.008 28.571 1.437 RESID 56 (E): H 8.311 8.311 8.610 -0.299 RESID 57 (Q): N 118.397 118.397 118.454 -0.057 RESID 57 (Q): HA 4.142 4.142 4.244 -0.102 RESID 57 (Q): C 177.275 177.275 178.046 -0.771 RESID 57 (Q): CA 57.664 57.664 57.355 0.309 RESID 57 (Q): CB 29.070 29.070 29.177 -0.107 RESID 57 (Q): H 7.899 7.899 7.795 0.104 RESID 58 (M): N 118.897 118.897 119.893 -0.996 RESID 58 (M): HA 4.350 4.350 4.088 0.262 RESID 58 (M): C 177.172 177.172 177.774 -0.602 RESID 58 (M): CA 56.726 56.726 58.499 -1.773 RESID 58 (M): CB 32.196 32.196 32.489 -0.293 RESID 58 (M): H 8.036 8.036 8.352 -0.316 RESID 59 (K): N 119.779 119.779 118.302 1.477 RESID 59 (K): HA 4.231 4.231 4.050 0.181 RESID 59 (K): C 176.676 176.676 177.198 -0.522 RESID 59 (K): CA 57.195 57.195 58.172 -0.977 RESID 59 (K): CB 32.820 32.820 32.443 0.377 RESID 59 (K): H 7.901 7.901 7.840 0.061 RESID 60 (K): N 119.993 119.993 118.373 1.620 RESID 60 (K): HA 4.335 4.335 4.531 -0.196 RESID 60 (K): C 176.336 176.336 174.568 1.768 RESID 60 (K): CA 56.258 56.258 55.593 0.665 RESID 60 (K): CB 32.820 32.820 34.529 -1.709 RESID 60 (K): H 7.877 7.877 7.877 0.000 RESID 61 (V): N 122.649 122.649 120.506 2.143 RESID 61 (V): HA 4.380 4.380 4.584 -0.204 RESID 61 (V): C 174.210 174.210 174.395 -0.185 RESID 61 (V): CA 60.000 60.000 58.823 1.177 RESID 61 (V): CB 32.350 32.350 33.300 -0.950 RESID 61 (V): H 7.708 7.708 8.186 -0.478 RESID 62 (P): HA 4.663 4.663 4.693 -0.030 RESID 62 (P): C 176.656 176.656 176.528 0.128 RESID 62 (P): CA 62.820 62.820 62.669 0.151 RESID 62 (P): CB 31.883 31.883 32.469 -0.586 RESID 63 (T): N 117.155 117.155 116.743 0.412 RESID 63 (T): HA 4.830 4.830 4.874 -0.044 RESID 63 (T): C 174.682 174.682 173.674 1.008 RESID 63 (T): CA 62.820 62.820 62.807 0.013 RESID 63 (T): CB 69.382 69.382 70.174 -0.792 RESID 63 (T): H 8.303 8.303 8.313 -0.010 RESID 64 (I): N 121.004 121.004 119.551 1.453 RESID 64 (I): CA 58.600 58.600 59.311 -0.711 RESID 64 (I): CB 42.690 42.690 42.428 0.262 RESID 64 (I): H 9.348 9.348 8.812 0.536 RESID 65 (I): HA 4.740 4.740 4.474 0.266 RESID 65 (I): C 175.378 175.378 174.571 0.807 RESID 65 (I): CA 60.080 60.080 60.412 -0.332 RESID 65 (I): CB 38.750 38.750 38.019 0.731 RESID 66 (L): N 110.343 110.343 129.408 -19.065 RESID 66 (L): HA 4.850 4.850 4.890 -0.040 RESID 66 (L): C 174.982 174.982 175.244 -0.262 RESID 66 (L): CA 53.910 53.910 54.429 -0.519 RESID 66 (L): CB 44.230 44.230 42.950 1.280 RESID 66 (L): H 9.610 9.610 9.290 0.320 RESID 67 (S): N 120.990 120.990 119.836 1.154 RESID 67 (S): HA 5.405 5.405 5.199 0.206 RESID 67 (S): C 174.405 174.405 172.734 1.671 RESID 67 (S): CA 57.195 57.195 56.724 0.471 RESID 67 (S): CB 64.695 64.695 65.315 -0.620 RESID 67 (S): H 9.260 9.260 8.581 0.679 RESID 68 (V): N 128.176 128.176 125.852 2.324 RESID 68 (V): HA 4.493 4.493 4.384 0.109 RESID 68 (V): C 173.891 173.891 172.989 0.902 RESID 68 (V): CA 62.350 62.350 60.309 2.041 RESID 68 (V): CB 33.750 33.750 34.521 -0.771 RESID 68 (V): H 9.225 9.225 9.274 -0.049 RESID 69 (S): N 121.697 121.697 123.969 -2.272 RESID 69 (S): HA 4.837 4.837 4.928 -0.091 RESID 69 (S): C 173.188 173.188 174.582 -1.394 RESID 69 (S): CA 57.195 57.195 56.391 0.804 RESID 69 (S): CB 67.976 67.976 65.801 2.175 RESID 69 (S): H 8.869 8.869 8.968 -0.099 RESID 70 (A): N 118.689 118.689 124.893 -6.204 RESID 70 (A): HA 4.150 4.150 4.181 -0.031 RESID 70 (A): C 176.714 176.714 177.602 -0.888 RESID 70 (A): CA 53.910 53.910 53.974 -0.064 RESID 70 (A): CB 18.600 18.600 18.912 -0.312 RESID 70 (A): H 8.810 8.810 8.969 -0.159 RESID 71 (K): N 112.633 112.633 116.026 -3.393 RESID 71 (K): HA 4.275 4.275 4.446 -0.171 RESID 71 (K): C 177.033 177.033 175.737 1.296 RESID 71 (K): CA 57.195 57.195 55.264 1.931 RESID 71 (K): CB 33.289 33.289 31.965 1.324 RESID 71 (K): H 7.830 7.830 8.033 -0.203 RESID 72 (G): N 108.432 108.432 105.707 2.725 RESID 72 (G): CA 45.476 45.476 44.686 0.790 RESID 72 (G): H 7.685 7.685 7.585 0.100 RESID 73 (V): N 120.414 120.414 115.317 5.097 RESID 73 (V): HA 5.000 5.000 4.598 0.402 RESID 73 (V): CA 60.470 60.470 59.564 0.906 RESID 73 (V): CB 35.630 35.630 34.091 1.539 RESID 73 (V): H 8.620 8.620 8.483 0.137 RESID 74 (K): N 125.257 125.257 126.667 -1.410 RESID 74 (K): HA 5.016 5.016 4.453 0.563 RESID 74 (K): CA 54.383 54.383 54.729 -0.346 RESID 74 (K): CB 36.570 36.570 36.261 0.309 RESID 74 (K): H 8.783 8.783 7.847 0.936 RESID 75 (F): N 119.414 119.414 118.653 0.761 RESID 75 (F): HA 5.700 5.700 5.332 0.368 RESID 75 (F): CA 53.920 53.920 56.758 -2.837 RESID 75 (F): CB 40.610 40.610 41.696 -1.086 RESID 75 (F): H 8.432 8.432 9.000 -0.568 RESID 76 (I): N 121.430 121.430 121.479 -0.049 RESID 76 (I): HA 4.840 4.840 4.726 0.114 RESID 76 (I): C 175.249 175.249 174.613 0.636 RESID 76 (I): CA 59.070 59.070 59.699 -0.629 RESID 76 (I): CB 41.220 41.220 41.409 -0.189 RESID 76 (I): H 8.960 8.960 8.491 0.469 RESID 77 (D): N 125.744 125.744 124.317 1.427 RESID 77 (D): HA 4.563 4.563 5.013 -0.450 RESID 77 (D): C 177.569 177.569 175.736 1.833 RESID 77 (D): CA 55.789 55.789 53.544 2.245 RESID 77 (D): CB 43.601 43.601 42.622 0.979 RESID 77 (D): H 8.750 8.750 8.790 -0.040 RESID 78 (A): N 128.632 128.632 127.098 1.534 RESID 78 (A): HA 3.970 3.970 4.285 -0.315 RESID 78 (A): C 178.052 178.052 177.982 0.070 RESID 78 (A): CA 54.830 54.830 54.047 0.783 RESID 78 (A): CB 18.793 18.793 18.567 0.226 RESID 78 (A): H 8.700 8.700 8.709 -0.009 RESID 79 (T): N 113.087 113.087 114.612 -1.525 RESID 79 (T): HA 4.194 4.194 4.221 -0.027 RESID 79 (T): C 175.587 175.587 175.025 0.562 RESID 79 (T): CA 64.695 64.695 64.679 0.016 RESID 79 (T): CB 69.382 69.382 69.067 0.315 RESID 79 (T): H 8.779 8.779 8.247 0.532 RESID 80 (N): N 118.434 118.434 116.686 1.748 RESID 80 (N): HA 4.737 4.737 4.860 -0.123 RESID 80 (N): CA 53.445 53.445 52.681 0.764 RESID 80 (N): CB 39.383 39.383 38.468 0.916 RESID 80 (N): H 8.584 8.584 7.963 0.621 RESID 81 (K): N 112.429 112.429 116.441 -4.012 RESID 81 (K): C 174.909 174.909 175.561 -0.652 RESID 81 (K): CA 57.664 57.664 57.634 0.030 RESID 81 (K): CB 28.602 28.602 29.604 -1.002 RESID 81 (K): H 7.966 7.966 8.355 -0.389 RESID 82 (N): N 116.806 116.806 116.034 0.772 RESID 82 (N): HA 4.590 4.590 4.705 -0.115 RESID 82 (N): C 174.999 174.999 173.975 1.024 RESID 82 (N): CA 52.976 52.976 52.219 0.757 RESID 82 (N): CB 38.445 38.445 40.852 -2.407 RESID 82 (N): H 8.455 8.455 7.546 0.909 RESID 83 (I): N 122.447 122.447 120.981 1.466 RESID 83 (I): HA 4.030 4.030 4.215 -0.185 RESID 83 (I): C 176.572 176.572 175.594 0.978 RESID 83 (I): CA 62.350 62.350 61.799 0.551 RESID 83 (I): CB 37.970 37.970 39.376 -1.406 RESID 83 (I): H 8.650 8.650 8.443 0.207 RESID 84 (I): N 129.339 129.339 130.578 -1.239 RESID 84 (I): HA 3.920 3.920 4.237 -0.317 RESID 84 (I): C 175.873 175.873 175.741 0.132 RESID 84 (I): CA 62.810 62.810 60.377 2.433 RESID 84 (I): CB 38.840 38.840 39.346 -0.506 RESID 84 (I): H 8.930 8.930 8.860 0.070 RESID 85 (A): N 118.867 118.867 119.868 -1.001 RESID 85 (A): C 174.100 174.100 175.200 -1.100 RESID 85 (A): CA 51.570 51.570 52.215 -0.645 RESID 85 (A): H 7.048 7.048 8.117 -1.069 RESID 87 (H): HA 5.154 5.154 5.039 0.115 RESID 87 (H): C 174.986 174.986 173.399 1.587 RESID 87 (H): CB 34.350 34.350 32.381 1.969 RESID 88 (E): N 125.372 125.372 120.953 4.419 RESID 88 (E): HA 4.521 4.521 4.495 0.026 RESID 88 (E): C 179.047 179.047 178.162 0.885 RESID 88 (E): CA 56.726 56.726 55.604 1.122 RESID 88 (E): CB 30.477 30.477 30.662 -0.185 RESID 88 (E): H 9.106 9.106 8.879 0.227 RESID 89 (I): N 124.132 124.132 122.897 1.235 RESID 89 (I): HA 4.019 4.019 3.954 0.065 RESID 89 (I): C 176.095 176.095 177.094 -0.999 RESID 89 (I): CA 62.351 62.351 65.989 -3.638 RESID 89 (I): CB 38.914 38.914 38.349 0.565 RESID 89 (I): H 8.055 8.055 8.924 -0.869 RESID 90 (R): N 116.949 116.949 114.931 2.018 RESID 90 (R): HA 4.338 4.338 4.196 0.142 RESID 90 (R): C 176.578 176.578 176.386 0.192 RESID 90 (R): CA 57.664 57.664 57.635 0.029 RESID 90 (R): CB 29.070 29.070 28.797 0.273 RESID 90 (R): H 8.045 8.045 8.643 -0.598 RESID 91 (N): N 116.320 116.320 116.586 -0.266 RESID 91 (N): HA 5.153 5.153 4.831 0.322 RESID 91 (N): C 174.595 174.595 175.169 -0.574 RESID 91 (N): CA 52.508 52.508 53.792 -1.284 RESID 91 (N): CB 39.852 39.852 40.466 -0.614 RESID 91 (N): H 8.067 8.067 8.164 -0.097 RESID 92 (I): N 122.441 122.441 121.926 0.515 RESID 92 (I): HA 5.073 5.073 3.807 1.266 RESID 92 (I): C 175.229 175.229 175.760 -0.531 RESID 92 (I): CA 61.880 61.880 62.922 -1.042 RESID 92 (I): CB 39.850 39.850 37.402 2.448 RESID 92 (I): H 7.483 7.483 7.964 -0.481 RESID 93 (S): N 120.329 120.329 123.266 -2.937 RESID 93 (S): HA 4.684 4.684 4.140 0.544 RESID 93 (S): C 180.744 180.744 174.608 6.136 RESID 93 (S): CA 57.664 57.664 61.889 -4.225 RESID 93 (S): CB 66.570 66.570 63.839 2.731 RESID 93 (S): H 9.545 9.545 8.363 1.182 RESID 94 (C): N 110.900 110.900 113.591 -2.691 RESID 94 (C): HA 3.812 3.812 4.436 -0.624 RESID 94 (C): C 173.973 173.973 172.716 1.257 RESID 94 (C): CA 59.539 59.539 58.010 1.529 RESID 94 (C): CB 26.258 26.258 30.590 -4.332 RESID 94 (C): H 8.858 8.858 7.965 0.893 RESID 95 (A): N 121.379 121.379 122.126 -0.747 RESID 95 (A): HA 4.430 4.430 4.566 -0.136 RESID 95 (A): C 178.098 178.098 175.085 3.013 RESID 95 (A): CA 52.650 52.650 52.057 0.593 RESID 95 (A): CB 19.300 19.300 21.591 -2.291 RESID 95 (A): H 8.360 8.360 8.333 0.027 RESID 96 (A): N 122.576 122.576 119.466 3.110 RESID 96 (A): HA 4.680 4.680 4.625 0.055 RESID 96 (A): C 175.716 175.716 174.393 1.323 RESID 96 (A): CA 52.440 52.440 52.310 0.130 RESID 96 (A): CB 22.700 22.700 21.477 1.223 RESID 96 (A): H 9.080 9.080 8.973 0.107 RESID 97 (Q): N 116.903 116.903 119.760 -2.857 RESID 97 (Q): HA 4.930 4.930 4.698 0.232 RESID 97 (Q): C 175.270 175.270 173.768 1.502 RESID 97 (Q): CA 54.851 54.851 54.006 0.845 RESID 97 (Q): CB 33.758 33.758 31.420 2.338 RESID 97 (Q): H 8.369 8.369 8.300 0.069 RESID 98 (D): N 124.971 124.971 121.179 3.792 RESID 98 (D): C 175.217 175.217 175.801 -0.584 RESID 98 (D): CA 52.039 52.039 52.615 -0.576 RESID 98 (D): CB 42.195 42.195 42.575 -0.380 RESID 98 (D): H 8.395 8.395 8.437 -0.042 RESID 99 (P): HA 4.234 4.234 4.352 -0.118 RESID 99 (P): C 178.433 178.433 177.442 0.991 RESID 99 (P): CA 64.695 64.695 65.099 -0.404 RESID 99 (P): CB 32.352 32.352 32.040 0.312 RESID 100 (E): N 116.223 116.223 118.922 -2.699 RESID 100 (E): HA 4.220 4.220 4.129 0.091 RESID 100 (E): C 176.678 176.678 175.853 0.825 RESID 100 (E): CA 56.726 56.726 58.077 -1.351 RESID 100 (E): CB 30.945 30.945 28.538 2.407 RESID 100 (E): H 8.643 8.643 8.761 -0.118 RESID 101 (D): N 119.053 119.053 119.131 -0.078 RESID 101 (D): HA 4.543 4.543 4.792 -0.249 RESID 101 (D): C 174.771 174.771 176.509 -1.738 RESID 101 (D): CA 53.914 53.914 53.127 0.787 RESID 101 (D): CB 40.789 40.789 41.142 -0.353 RESID 101 (D): H 7.597 7.597 8.171 -0.574 RESID 102 (L): N 123.986 123.986 120.660 3.326 RESID 102 (L): HA 4.390 4.390 4.180 0.210 RESID 102 (L): C 177.141 177.141 178.479 -1.338 RESID 102 (L): CA 57.660 57.660 57.408 0.252 RESID 102 (L): CB 42.660 42.660 41.801 0.859 RESID 102 (L): H 8.534 8.534 7.599 0.935 RESID 103 (S): N 112.339 112.339 112.464 -0.125 RESID 103 (S): HA 4.290 4.290 4.366 -0.076 RESID 103 (S): C 174.106 174.106 175.340 -1.234 RESID 103 (S): CA 60.945 60.945 60.901 0.044 RESID 103 (S): CB 63.757 63.757 63.327 0.430 RESID 103 (S): H 7.867 7.867 8.247 -0.380 RESID 104 (T): N 123.070 123.070 118.677 4.393 RESID 104 (T): HA 5.373 5.373 4.848 0.525 RESID 104 (T): C 180.693 180.693 173.566 7.127 RESID 104 (T): CA 63.289 63.289 64.442 -1.153 RESID 104 (T): CB 69.382 69.382 69.426 -0.044 RESID 104 (T): H 8.830 8.830 8.256 0.574 RESID 105 (F): N 122.582 122.582 122.299 0.283 RESID 105 (F): HA 5.470 5.470 4.852 0.618 RESID 105 (F): C 179.211 179.211 172.115 7.096 RESID 105 (F): CA 55.320 55.320 55.942 -0.622 RESID 105 (F): CB 41.790 41.790 41.223 0.567 RESID 105 (F): H 9.170 9.170 9.234 -0.064 RESID 106 (A): N 119.567 119.567 120.741 -1.174 RESID 106 (A): C 175.603 175.603 174.703 0.900 RESID 106 (A): H 8.770 8.770 8.891 -0.121 RESID 107 (Y): N 109.933 109.933 114.245 -4.312 RESID 107 (Y): HA 4.920 4.920 4.729 0.191 RESID 107 (Y): C 180.426 180.426 172.261 8.165 RESID 107 (Y): CA 57.080 57.080 56.666 0.414 RESID 107 (Y): CB 40.789 40.789 40.102 0.687 RESID 107 (Y): H 7.950 7.950 8.562 -0.612 RESID 108 (I): N 120.613 120.613 118.686 1.927 RESID 108 (I): HA 5.370 5.370 4.829 0.541 RESID 108 (I): C 176.212 176.212 175.529 0.683 RESID 108 (I): CA 59.540 59.540 58.908 0.632 RESID 108 (I): CB 39.380 39.380 38.872 0.508 RESID 108 (I): H 8.869 8.869 8.226 0.643 RESID 109 (T): N 116.505 116.505 114.602 1.903 RESID 109 (T): HA 5.669 5.669 4.496 1.173 RESID 109 (T): C 173.505 173.505 173.102 0.403 RESID 109 (T): CA 59.070 59.070 60.425 -1.355 RESID 109 (T): H 9.489 9.489 7.754 1.735 RESID 110 (K): N 122.960 122.960 119.973 2.987 RESID 110 (K): HA 4.460 4.460 4.487 -0.027 RESID 110 (K): C 175.937 175.937 175.402 0.535 RESID 110 (K): CA 55.789 55.789 56.309 -0.520 RESID 110 (K): CB 34.227 34.227 34.097 0.130 RESID 110 (K): H 7.831 7.831 8.318 -0.486 RESID 111 (D): N 127.409 127.409 119.346 8.063 RESID 111 (D): HA 4.781 4.781 4.956 -0.175 RESID 111 (D): C 176.396 176.396 177.361 -0.965 RESID 111 (D): CA 53.914 53.914 53.597 0.317 RESID 111 (D): CB 43.133 43.133 43.866 -0.733 RESID 111 (D): H 8.769 8.769 8.004 0.765 RESID 112 (L): N 125.913 125.913 120.231 5.682 RESID 112 (L): HA 4.150 4.150 4.066 0.084 RESID 112 (L): C 178.553 178.553 177.235 1.318 RESID 112 (L): CA 57.190 57.190 56.970 0.220 RESID 112 (L): CB 41.790 41.790 41.767 0.023 RESID 112 (L): H 8.593 8.593 8.436 0.157 RESID 113 (K): N 117.189 117.189 116.262 0.927 RESID 113 (K): HA 4.262 4.262 4.199 0.063 RESID 113 (K): C 177.180 177.180 175.989 1.191 RESID 113 (K): CA 58.133 58.133 56.670 1.463 RESID 113 (K): CB 32.820 32.820 31.884 0.936 RESID 113 (K): H 8.207 8.207 8.089 0.118 RESID 114 (S): N 112.492 112.492 115.720 -3.228 RESID 114 (S): CA 58.601 58.601 57.706 0.895 RESID 114 (S): CB 65.164 65.164 64.999 0.165 RESID 114 (S): H 7.755 7.755 7.714 0.041 RESID 115 (N): HA 4.389 4.389 4.662 -0.273 RESID 115 (N): C 174.203 174.203 175.245 -1.042 RESID 115 (N): CA 54.383 54.383 53.644 0.739 RESID 115 (N): CB 37.977 37.977 38.400 -0.423 RESID 116 (H): N 116.822 116.822 118.538 -1.716 RESID 116 (H): HA 4.930 4.930 4.640 0.290 RESID 116 (H): C 173.898 173.898 174.555 -0.657 RESID 116 (H): CA 54.910 54.910 54.701 0.209 RESID 116 (H): CB 32.650 32.650 31.341 1.309 RESID 116 (H): H 7.690 7.690 7.949 -0.259 RESID 117 (H): N 118.253 118.253 119.975 -1.722 RESID 117 (H): HA 5.320 5.320 4.445 0.875 RESID 117 (H): C 173.695 173.695 174.396 -0.701 RESID 117 (H): CA 56.350 56.350 56.372 -0.022 RESID 117 (H): CB 32.350 32.350 27.517 4.833 RESID 117 (H): H 8.340 8.340 8.216 0.124 RESID 118 (Y): N 118.301 118.301 123.330 -5.029 RESID 118 (Y): HA 5.010 5.010 4.551 0.459 RESID 118 (Y): C 173.530 173.530 174.326 -0.796 RESID 118 (Y): CA 56.730 56.730 58.154 -1.424 RESID 118 (Y): CB 43.240 43.240 40.398 2.842 RESID 118 (Y): H 9.080 9.080 8.338 0.742 RESID 119 (C): N 121.015 121.015 124.348 -3.333 RESID 119 (C): HA 5.063 5.063 4.706 0.357 RESID 119 (C): C 180.664 180.664 173.552 7.112 RESID 119 (C): CA 56.726 56.726 57.315 -0.589 RESID 119 (C): CB 29.539 29.539 28.771 0.768 RESID 119 (C): H 9.120 9.120 8.665 0.455 RESID 120 (H): N 110.134 110.134 129.514 -19.380 RESID 120 (H): HA 4.699 4.699 4.585 0.114 RESID 120 (H): C 180.776 180.776 172.768 8.008 RESID 120 (H): CA 55.320 55.320 54.310 1.010 RESID 120 (H): CB 32.352 32.352 31.857 0.495 RESID 120 (H): H 8.482 8.482 8.610 -0.128 RESID 121 (V): N 120.855 120.855 126.363 -5.508 RESID 121 (V): HA 4.350 4.350 3.913 0.437 RESID 121 (V): C 173.419 173.419 172.575 0.844 RESID 121 (V): CA 61.410 61.410 59.152 2.258 RESID 121 (V): CB 33.280 33.280 33.677 -0.397 RESID 121 (V): H 7.929 7.929 8.280 -0.351 RESID 122 (F): N 124.384 124.384 124.385 -0.001 RESID 122 (F): HA 5.420 5.420 4.934 0.486 RESID 122 (F): C 174.876 174.876 172.745 2.131 RESID 122 (F): CA 55.320 55.320 53.919 1.401 RESID 122 (F): CB 44.540 44.540 40.473 4.067 RESID 122 (F): H 8.910 8.910 8.570 0.340 RESID 123 (T): N 112.451 112.451 111.194 1.257 RESID 123 (T): HA 5.147 5.147 4.797 0.350 RESID 123 (T): C 174.096 174.096 173.809 0.287 RESID 123 (T): CA 61.843 61.843 59.675 2.168 RESID 123 (T): CB 71.218 71.218 70.455 0.763 RESID 123 (T): H 8.668 8.668 8.685 -0.017 RESID 124 (A): N 128.922 128.922 125.556 3.366 RESID 124 (A): HA 4.720 4.720 4.848 -0.128 RESID 124 (A): C 177.168 177.168 177.267 -0.099 RESID 124 (A): CA 50.890 50.890 50.349 0.541 RESID 124 (A): CB 21.100 21.100 21.024 0.076 RESID 124 (A): H 9.180 9.180 8.343 0.837 RESID 125 (F): N 115.427 115.427 118.932 -3.505 RESID 125 (F): HA 4.290 4.290 4.458 -0.168 RESID 125 (F): C 174.703 174.703 175.237 -0.534 RESID 125 (F): CA 60.470 60.470 59.584 0.886 RESID 125 (F): CB 38.060 38.060 39.478 -1.418 RESID 125 (F): H 8.560 8.560 9.327 -0.767 RESID 126 (D): N 115.745 115.745 118.114 -2.369 RESID 126 (D): HA 4.843 4.843 4.807 0.036 RESID 126 (D): C 176.532 176.532 176.091 0.441 RESID 126 (D): CA 53.445 53.445 53.059 0.386 RESID 126 (D): CB 44.070 44.070 43.844 0.226 RESID 126 (D): H 7.417 7.417 7.556 -0.139 RESID 127 (V): N 121.923 121.923 123.697 -1.774 RESID 127 (V): HA 3.590 3.590 3.750 -0.160 RESID 127 (V): C 176.863 176.863 177.609 -0.746 RESID 127 (V): CA 65.630 65.630 66.824 -1.194 RESID 127 (V): CB 31.830 31.830 31.999 -0.169 RESID 127 (V): H 8.508 8.508 8.453 0.055 RESID 128 (N): N 118.851 118.851 118.401 0.450 RESID 128 (N): HA 4.476 4.476 4.440 0.036 RESID 128 (N): C 178.251 178.251 177.652 0.599 RESID 128 (N): CA 56.258 56.258 55.840 0.417 RESID 128 (N): CB 37.977 37.977 37.965 0.013 RESID 128 (N): H 8.207 8.207 8.430 -0.223 RESID 129 (L): N 122.549 122.549 120.025 2.524 RESID 129 (L): HA 4.210 4.210 3.959 0.251 RESID 129 (L): C 178.003 178.003 178.390 -0.387 RESID 129 (L): CA 57.190 57.190 57.766 -0.576 RESID 129 (L): CB 41.790 41.790 40.950 0.840 RESID 129 (L): H 8.223 8.223 7.942 0.281 RESID 130 (A): N 120.036 120.036 121.294 -1.258 RESID 130 (A): HA 3.310 3.310 3.156 0.154 RESID 130 (A): C 178.172 178.172 178.887 -0.715 RESID 130 (A): CA 55.780 55.780 54.781 0.999 RESID 130 (A): CB 19.070 19.070 17.882 1.188 RESID 130 (A): H 7.360 7.360 7.932 -0.572 RESID 131 (A): N 116.989 116.989 118.581 -1.592 RESID 131 (A): HA 3.710 3.710 3.860 -0.150 RESID 131 (A): C 180.163 180.163 179.453 0.710 RESID 131 (A): CA 55.780 55.780 54.682 1.098 RESID 131 (A): CB 17.830 17.830 18.143 -0.313 RESID 131 (A): H 7.360 7.360 8.067 -0.707 RESID 132 (E): N 119.462 119.462 119.808 -0.346 RESID 132 (E): HA 3.888 3.888 3.996 -0.108 RESID 132 (E): C 179.243 179.243 178.752 0.491 RESID 132 (E): CA 59.539 59.539 59.245 0.294 RESID 132 (E): CB 29.539 29.539 29.695 -0.156 RESID 132 (E): H 7.673 7.673 7.848 -0.175 RESID 133 (I): N 123.218 123.218 121.032 2.186 RESID 133 (I): HA 2.780 2.780 3.679 -0.899 RESID 133 (I): C 177.421 177.421 178.223 -0.802 RESID 133 (I): CA 66.490 66.490 65.460 1.030 RESID 133 (I): CB 36.650 36.650 37.830 -1.180 RESID 133 (I): H 8.154 8.154 7.947 0.207 RESID 134 (I): N 118.244 118.244 120.213 -1.969 RESID 134 (I): HA 3.540 3.540 3.765 -0.225 RESID 134 (I): C 179.385 179.385 177.744 1.641 RESID 134 (I): CA 63.280 63.280 65.025 -1.745 RESID 134 (I): CB 36.100 36.100 37.362 -1.262 RESID 134 (I): H 7.376 7.376 8.198 -0.822 RESID 135 (L): N 123.061 123.061 121.605 1.456 RESID 135 (L): HA 4.190 4.190 3.905 0.285 RESID 135 (L): C 179.858 179.858 178.804 1.054 RESID 135 (L): CA 58.190 58.190 58.817 -0.627 RESID 135 (L): CB 41.860 41.860 41.787 0.073 RESID 135 (L): H 8.036 8.036 8.497 -0.461 RESID 136 (T): N 119.647 119.647 114.206 5.441 RESID 136 (T): HA 3.725 3.725 4.064 -0.339 RESID 136 (T): C 176.088 176.088 176.539 -0.451 RESID 136 (T): CA 58.601 58.601 66.555 -7.954 RESID 136 (T): CB 67.976 67.976 68.922 -0.946 RESID 136 (T): H 8.508 8.508 8.276 0.232 RESID 137 (L): N 123.182 123.182 121.401 1.781 RESID 137 (L): HA 3.740 3.740 3.921 -0.181 RESID 137 (L): C 178.341 178.341 178.856 -0.515 RESID 137 (L): CA 58.260 58.260 58.426 -0.166 RESID 137 (L): CB 41.550 41.550 41.730 -0.180 RESID 137 (L): H 8.520 8.520 8.439 0.081 RESID 138 (G): N 105.266 105.266 105.448 -0.182 RESID 138 (G): C 176.973 176.973 176.060 0.913 RESID 138 (G): CA 47.351 47.351 47.108 0.244 RESID 138 (G): H 7.858 7.858 8.320 -0.462 RESID 139 (Q): N 123.485 123.485 122.301 1.184 RESID 139 (Q): C 177.891 177.891 178.500 -0.609 RESID 139 (Q): CA 58.601 58.601 58.588 0.013 RESID 139 (Q): CB 28.133 28.133 28.250 -0.117 RESID 139 (Q): H 8.195 8.195 8.610 -0.415 RESID 140 (A): N 122.754 122.754 122.523 0.231 RESID 140 (A): HA 3.709 3.709 4.176 -0.467 RESID 140 (A): C 178.987 178.987 179.001 -0.014 RESID 140 (A): CA 55.780 55.780 54.980 0.800 RESID 140 (A): CB 17.410 17.410 18.522 -1.112 RESID 140 (A): H 8.530 8.530 8.435 0.095 RESID 141 (F): N 116.275 116.275 119.251 -2.976 RESID 141 (F): HA 4.090 4.090 4.405 -0.315 RESID 141 (F): C 178.129 178.129 177.279 0.850 RESID 141 (F): CA 61.240 61.240 60.805 0.435 RESID 141 (F): CB 39.383 39.383 39.669 -0.286 RESID 141 (F): H 7.920 7.920 8.374 -0.454 RESID 142 (E): N 119.967 119.967 119.946 0.021 RESID 142 (E): HA 4.227 4.227 4.180 0.047 RESID 142 (E): C 179.250 179.250 177.939 1.311 RESID 142 (E): CA 59.539 59.539 58.077 1.462 RESID 142 (E): CB 29.539 29.539 29.850 -0.311 RESID 142 (E): H 7.713 7.713 8.481 -0.768 RESID 143 (V): N 120.189 120.189 118.815 1.374 RESID 143 (V): HA 3.683 3.683 3.800 -0.117 RESID 143 (V): C 178.066 178.066 175.682 2.384 RESID 143 (V): CA 66.570 66.570 64.462 2.108 RESID 143 (V): CB 31.883 31.883 32.415 -0.532 RESID 143 (V): H 8.608 8.608 7.742 0.866 RESID 144 (A): N 121.753 121.753 120.564 1.189 RESID 144 (A): HA 4.000 4.000 4.574 -0.574 RESID 144 (A): C 180.776 180.776 175.355 5.421 RESID 144 (A): CA 55.780 55.780 51.536 4.244 RESID 144 (A): CB 18.770 18.770 20.007 -1.237 RESID 144 (A): H 8.399 8.399 7.326 1.073 RESID 145 (Y): N 119.962 119.962 119.814 0.148 RESID 145 (Y): HA 4.190 4.190 4.615 -0.425 RESID 145 (Y): C 177.645 177.645 174.122 3.523 RESID 145 (Y): CA 60.880 60.880 55.609 5.271 RESID 145 (Y): CB 37.980 37.980 39.795 -1.815 RESID 145 (Y): H 8.190 8.190 8.123 0.067 N HA C CA CB H RESID 15 (I): ----- -0.295 -0.160 0.443 1.275 ----- RESID 16 (A): 0.521 -0.138 -0.327 0.136 0.925 0.297 RESID 17 (Q): 1.457 0.053 -0.837 -0.481 0.011 -0.581 RESID 18 (S): -0.750 -0.346 1.576 -0.404 0.055 -0.461 RESID 19 (C): -2.527 -0.104 7.203 -0.107 0.937 0.098 RESID 20 (D): 0.807 ----- ----- 0.032 -2.751 -0.086 RESID 21 (Y): 2.014 0.025 1.503 0.817 0.289 0.374 RESID 22 (K): 2.012 -0.180 0.352 0.876 0.382 0.188 RESID 23 (A): -3.207 -0.080 -0.839 1.571 -1.313 -0.013 RESID 24 (A): 0.431 0.302 0.877 1.101 -0.684 -0.340 RESID 25 (Y): -2.960 0.416 ----- -4.727 1.353 -0.231 RESID 26 (L): -2.037 -0.411 -0.775 0.951 -2.197 0.599 RESID 27 (G): 0.680 ----- 4.550 -1.688 ----- -2.007 RESID 28 (S): -3.746 0.420 ----- -1.532 -0.597 -0.455 RESID 29 (M): -4.021 0.027 -0.418 -0.210 0.916 -0.171 RESID 30 (L): 2.209 0.003 0.478 1.480 1.052 0.126 RESID 31 (I): 0.276 -0.055 -0.602 -1.245 1.414 0.133 RESID 32 (K): ----- -0.010 -0.607 -0.245 -0.116 ----- RESID 33 (E): -1.418 0.238 -1.622 -0.978 1.987 -0.479 RESID 34 (L): 1.554 -0.245 -0.339 -0.240 -0.333 0.221 RESID 35 (R): 4.689 0.075 0.015 0.078 -0.146 0.069 RESID 36 (G): -6.343 ----- ----- 0.427 ----- -1.250 RESID 37 (T): ----- 0.041 1.065 2.331 0.039 ----- RESID 38 (E): -0.071 0.234 1.673 0.380 0.208 -0.199 RESID 39 (S): 1.726 ----- -0.554 1.380 ----- -0.237 RESID 40 (T): ----- 0.081 -0.608 0.641 -0.574 ----- RESID 41 (Q): -0.846 -0.225 0.551 1.287 -0.297 -0.235 RESID 42 (D): 0.301 -0.071 -0.616 0.229 1.062 -0.143 RESID 43 (A): -1.732 -0.158 -0.148 0.338 0.997 -0.410 RESID 44 (C): -2.683 -0.075 -0.281 0.330 0.339 -0.503 RESID 45 (A): -1.691 0.031 -5.507 -0.118 -0.221 -0.867 RESID 46 (K): 0.051 -0.000 0.802 ----- ----- -0.036 RESID 47 (M): -0.440 0.093 1.494 -2.012 -1.909 0.715 RESID 48 (R): 0.837 -0.015 1.139 1.658 0.571 -0.359 RESID 49 (A): 0.766 -0.409 0.652 0.678 -1.297 -0.593 RESID 50 (N): -2.799 -0.017 -0.111 0.478 0.879 -0.511 RESID 51 (C): -1.725 0.324 -1.537 -1.091 1.177 -0.762 RESID 52 (Q): -1.624 0.157 ----- -1.954 0.488 -0.499 RESID 53 (K): -0.168 ----- ----- -0.744 0.688 -0.188 RESID 55 (T): ----- 0.361 ----- -2.830 0.060 ----- RESID 56 (E): 0.406 0.118 -1.310 -0.850 1.437 -0.299 RESID 57 (Q): -0.057 -0.102 -0.771 0.309 -0.107 0.104 RESID 58 (M): -0.996 0.262 -0.602 -1.773 -0.293 -0.316 RESID 59 (K): 1.477 0.181 -0.522 -0.977 0.377 0.061 RESID 60 (K): 1.620 -0.196 1.768 0.665 -1.709 0.000 RESID 61 (V): 2.143 -0.204 -0.185 1.177 -0.950 -0.478 RESID 62 (P): ----- -0.030 0.128 0.151 -0.586 ----- RESID 63 (T): 0.412 -0.044 1.008 0.013 -0.792 -0.010 RESID 64 (I): 1.453 ----- ----- -0.711 0.262 0.536 RESID 65 (I): ----- 0.266 0.807 -0.332 0.731 ----- RESID 66 (L): -19.065 -0.040 -0.262 -0.519 1.280 0.320 RESID 67 (S): 1.154 0.206 1.671 0.471 -0.620 0.679 RESID 68 (V): 2.324 0.109 0.902 2.041 -0.771 -0.049 RESID 69 (S): -2.272 -0.091 -1.394 0.804 2.175 -0.099 RESID 70 (A): -6.204 -0.031 -0.888 -0.064 -0.312 -0.159 RESID 71 (K): -3.393 -0.171 1.296 1.931 1.324 -0.203 RESID 72 (G): 2.725 ----- ----- 0.790 ----- 0.100 RESID 73 (V): 5.097 0.402 ----- 0.906 1.539 0.137 RESID 74 (K): -1.410 0.563 ----- -0.346 0.309 0.936 RESID 75 (F): 0.761 0.368 ----- -2.837 -1.086 -0.568 RESID 76 (I): -0.049 0.114 0.636 -0.629 -0.189 0.469 RESID 77 (D): 1.427 -0.450 1.833 2.245 0.979 -0.040 RESID 78 (A): 1.534 -0.315 0.070 0.783 0.226 -0.009 RESID 79 (T): -1.525 -0.027 0.562 0.016 0.315 0.532 RESID 80 (N): 1.748 -0.123 ----- 0.764 0.916 0.621 RESID 81 (K): -4.012 ----- -0.652 0.030 -1.002 -0.389 RESID 82 (N): 0.772 -0.115 1.024 0.757 -2.407 0.909 RESID 83 (I): 1.466 -0.185 0.978 0.551 -1.406 0.207 RESID 84 (I): -1.239 -0.317 0.132 2.433 -0.506 0.070 RESID 85 (A): -1.001 ----- -1.100 -0.645 ----- -1.069 RESID 87 (H): ----- 0.115 1.587 ----- 1.969 ----- RESID 88 (E): 4.419 0.026 0.885 1.122 -0.185 0.227 RESID 89 (I): 1.235 0.065 -0.999 -3.638 0.565 -0.869 RESID 90 (R): 2.018 0.142 0.192 0.029 0.273 -0.598 RESID 91 (N): -0.266 0.322 -0.574 -1.284 -0.614 -0.097 RESID 92 (I): 0.515 1.266 -0.531 -1.042 2.448 -0.481 RESID 93 (S): -2.937 0.544 6.136 -4.225 2.731 1.182 RESID 94 (C): -2.691 -0.624 1.257 1.529 -4.332 0.893 RESID 95 (A): -0.747 -0.136 3.013 0.593 -2.291 0.027 RESID 96 (A): 3.110 0.055 1.323 0.130 1.223 0.107 RESID 97 (Q): -2.857 0.232 1.502 0.845 2.338 0.069 RESID 98 (D): 3.792 ----- -0.584 -0.576 -0.380 -0.042 RESID 99 (P): ----- -0.118 0.991 -0.404 0.312 ----- RESID 100 (E): -2.699 0.091 0.825 -1.351 2.407 -0.118 RESID 101 (D): -0.078 -0.249 -1.738 0.787 -0.353 -0.574 RESID 102 (L): 3.326 0.210 -1.338 0.252 0.859 0.935 RESID 103 (S): -0.125 -0.076 -1.234 0.044 0.430 -0.380 RESID 104 (T): 4.393 0.525 7.127 -1.153 -0.044 0.574 RESID 105 (F): 0.283 0.618 7.096 -0.622 0.567 -0.064 RESID 106 (A): -1.174 ----- 0.900 ----- ----- -0.121 RESID 107 (Y): -4.312 0.191 8.165 0.414 0.687 -0.612 RESID 108 (I): 1.927 0.541 0.683 0.632 0.508 0.643 RESID 109 (T): 1.903 1.173 0.403 -1.355 ----- 1.735 RESID 110 (K): 2.987 -0.027 0.535 -0.520 0.130 -0.486 RESID 111 (D): 8.063 -0.175 -0.965 0.317 -0.733 0.765 RESID 112 (L): 5.682 0.084 1.318 0.220 0.023 0.157 RESID 113 (K): 0.927 0.063 1.191 1.463 0.936 0.118 RESID 114 (S): -3.228 ----- ----- 0.895 0.165 0.041 RESID 115 (N): ----- -0.273 -1.042 0.739 -0.423 ----- RESID 116 (H): -1.716 0.290 -0.657 0.209 1.309 -0.259 RESID 117 (H): -1.722 0.875 -0.701 -0.022 4.833 0.124 RESID 118 (Y): -5.029 0.459 -0.796 -1.424 2.842 0.742 RESID 119 (C): -3.333 0.357 7.112 -0.589 0.768 0.455 RESID 120 (H): -19.380 0.114 8.008 1.010 0.495 -0.128 RESID 121 (V): -5.508 0.437 0.844 2.258 -0.397 -0.351 RESID 122 (F): -0.001 0.486 2.131 1.401 4.067 0.340 RESID 123 (T): 1.257 0.350 0.287 2.168 0.763 -0.017 RESID 124 (A): 3.366 -0.128 -0.099 0.541 0.076 0.837 RESID 125 (F): -3.505 -0.168 -0.534 0.886 -1.418 -0.767 RESID 126 (D): -2.369 0.036 0.441 0.386 0.226 -0.139 RESID 127 (V): -1.774 -0.160 -0.746 -1.194 -0.169 0.055 RESID 128 (N): 0.450 0.036 0.599 0.417 0.013 -0.223 RESID 129 (L): 2.524 0.251 -0.387 -0.576 0.840 0.281 RESID 130 (A): -1.258 0.154 -0.715 0.999 1.188 -0.572 RESID 131 (A): -1.592 -0.150 0.710 1.098 -0.313 -0.707 RESID 132 (E): -0.346 -0.108 0.491 0.294 -0.156 -0.175 RESID 133 (I): 2.186 -0.899 -0.802 1.030 -1.180 0.207 RESID 134 (I): -1.969 -0.225 1.641 -1.745 -1.262 -0.822 RESID 135 (L): 1.456 0.285 1.054 -0.627 0.073 -0.461 RESID 136 (T): 5.441 -0.339 -0.451 -7.954 -0.946 0.232 RESID 137 (L): 1.781 -0.181 -0.515 -0.166 -0.180 0.081 RESID 138 (G): -0.182 ----- 0.913 0.244 ----- -0.462 RESID 139 (Q): 1.184 ----- -0.609 0.013 -0.117 -0.415 RESID 140 (A): 0.231 -0.467 -0.014 0.800 -1.112 0.095 RESID 141 (F): -2.976 -0.315 0.850 0.435 -0.286 -0.454 RESID 142 (E): 0.021 0.047 1.311 1.462 -0.311 -0.768 RESID 143 (V): 1.374 -0.117 2.384 2.108 -0.532 0.866 RESID 144 (A): 1.189 -0.574 5.421 4.244 -1.237 1.073 RESID 145 (Y): 0.148 -0.425 3.523 5.271 -1.815 0.067 DATA CS_STAT_INFO N RMS: 3.521 ppm Count: 120 Average Difference: 0.348 +/- 3.518 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 121 Average Difference: -0.037 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 2.225 ppm Count: 116 Average Difference: -0.705 +/- 2.120 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 127 Average Difference: -0.111 +/- 1.566 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 121 Average Difference: -0.156 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 120 Average Difference: 0.046 +/- 0.535 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 119.880 0.898 RESID 13 (K): C 176.476 176.476 178.145 -1.669 RESID 13 (K): CA 58.601 58.601 57.061 1.540 RESID 13 (K): CB 32.820 32.820 32.718 0.102 RESID 13 (K): H 7.984 7.984 8.054 -0.070 RESID 15 (I): HA 3.820 3.820 3.829 -0.009 RESID 15 (I): C 176.376 176.376 177.065 -0.689 RESID 15 (I): CA 63.570 63.570 62.964 0.606 RESID 15 (I): CB 39.380 39.380 36.662 2.718 RESID 16 (A): N 121.364 121.364 119.928 1.436 RESID 16 (A): HA 4.438 4.438 4.305 0.133 RESID 16 (A): C 177.494 177.494 176.336 1.158 RESID 16 (A): CA 52.976 52.976 51.354 1.622 RESID 16 (A): CB 20.333 20.333 18.851 1.482 RESID 16 (A): H 8.081 8.081 7.837 0.244 RESID 17 (Q): N 118.109 118.109 113.678 4.431 RESID 17 (Q): HA 4.573 4.573 3.902 0.671 RESID 17 (Q): C 173.632 173.632 174.652 -1.020 RESID 17 (Q): CA 54.851 54.851 56.283 -1.432 RESID 17 (Q): CB 30.477 30.477 25.560 4.917 RESID 17 (Q): H 7.550 7.550 8.025 -0.475 RESID 18 (S): N 112.384 112.384 114.716 -2.332 RESID 18 (S): HA 4.388 4.388 4.718 -0.330 RESID 18 (S): C 173.780 173.780 174.394 -0.614 RESID 18 (S): CA 57.664 57.664 57.362 0.302 RESID 18 (S): CB 65.164 65.164 64.644 0.520 RESID 18 (S): H 7.666 7.666 7.757 -0.091 RESID 19 (C): N 120.116 120.116 121.981 -1.865 RESID 19 (C): HA 4.330 4.330 4.387 -0.057 RESID 19 (C): C 180.387 180.387 173.219 7.168 RESID 19 (C): CA 58.601 58.601 58.638 -0.036 RESID 19 (C): CB 30.008 30.008 29.770 0.238 RESID 19 (C): H 8.835 8.835 8.739 0.096 RESID 20 (D): N 124.416 124.416 123.267 1.149 RESID 20 (D): CA 52.976 52.976 52.582 0.394 RESID 20 (D): CB 42.195 42.195 43.977 -1.782 RESID 20 (D): H 7.847 7.847 8.419 -0.572 RESID 21 (Y): N 121.296 121.296 123.595 -2.299 RESID 21 (Y): HA 4.730 4.730 4.692 0.038 RESID 21 (Y): C 175.793 175.793 174.483 1.310 RESID 21 (Y): CA 57.200 57.200 56.629 0.571 RESID 21 (Y): CB 43.240 43.240 42.933 0.307 RESID 21 (Y): H 9.070 9.070 8.739 0.331 RESID 22 (K): N 122.820 122.820 122.885 -0.065 RESID 22 (K): HA 5.192 5.192 5.263 -0.071 RESID 22 (K): C 175.793 175.793 175.641 0.152 RESID 22 (K): CA 56.258 56.258 55.474 0.784 RESID 22 (K): CB 33.758 33.758 32.296 1.462 RESID 22 (K): H 8.711 8.711 8.718 -0.007 RESID 23 (A): N 123.073 123.073 126.686 -3.613 RESID 23 (A): HA 4.730 4.730 4.813 -0.083 RESID 23 (A): C 174.515 174.515 175.681 -1.166 RESID 23 (A): CA 51.570 51.570 49.487 2.083 RESID 23 (A): CB 21.628 21.628 22.945 -1.317 RESID 23 (A): H 8.727 8.727 8.721 0.006 RESID 24 (A): N 122.486 122.486 122.649 -0.163 RESID 24 (A): HA 5.181 5.181 4.757 0.424 RESID 24 (A): C 176.835 176.835 176.089 0.746 RESID 24 (A): CA 51.570 51.570 50.827 0.743 RESID 24 (A): CB 20.120 20.120 20.371 -0.251 RESID 24 (A): H 8.675 8.675 8.445 0.230 RESID 25 (Y): N 122.698 122.698 124.901 -2.203 RESID 25 (Y): HA 5.010 5.010 3.696 1.314 RESID 25 (Y): CA 54.340 54.340 58.419 -4.079 RESID 25 (Y): CB 39.850 39.850 38.373 1.477 RESID 25 (Y): H 8.270 8.270 8.343 -0.073 RESID 26 (L): N 127.997 127.997 129.292 -1.295 RESID 26 (L): HA 3.920 3.920 4.086 -0.166 RESID 26 (L): C 175.983 175.983 176.649 -0.666 RESID 26 (L): CA 56.726 56.726 55.801 0.925 RESID 26 (L): CB 41.070 41.070 43.017 -1.947 RESID 26 (L): H 8.700 8.700 7.554 1.146 RESID 27 (G): N 102.901 102.901 101.507 1.394 RESID 27 (G): C 176.219 176.219 171.601 4.618 RESID 27 (G): CA 43.601 43.601 45.141 -1.540 RESID 27 (G): H 5.891 5.891 7.459 -1.568 RESID 28 (S): N 111.551 111.551 114.679 -3.128 RESID 28 (S): HA 5.785 5.785 5.314 0.471 RESID 28 (S): CA 56.258 56.258 58.104 -1.846 RESID 28 (S): CB 65.632 65.632 66.015 -0.383 RESID 28 (S): H 7.981 7.981 8.328 -0.347 RESID 29 (M): N 119.493 119.493 124.357 -4.864 RESID 29 (M): HA 4.725 4.725 4.748 -0.023 RESID 29 (M): C 174.143 174.143 174.647 -0.504 RESID 29 (M): CA 54.036 54.036 54.041 -0.005 RESID 29 (M): CB 37.268 37.268 36.044 1.224 RESID 29 (M): H 8.704 8.704 8.938 -0.234 RESID 30 (L): N 128.150 128.150 124.945 3.205 RESID 30 (L): HA 3.785 3.785 3.521 0.264 RESID 30 (L): C 175.857 175.857 175.198 0.659 RESID 30 (L): CA 56.250 56.250 54.604 1.646 RESID 30 (L): CB 42.660 42.660 41.497 1.163 RESID 30 (L): H 8.630 8.630 8.482 0.148 RESID 31 (I): N 127.723 127.723 129.217 -1.494 RESID 31 (I): HA 4.190 4.190 4.139 0.051 RESID 31 (I): C 174.881 174.881 174.781 0.100 RESID 31 (I): CA 57.660 57.660 59.892 -2.232 RESID 31 (I): CB 37.110 37.110 39.728 -2.618 RESID 31 (I): H 8.560 8.560 8.431 0.129 RESID 32 (K): HA 4.055 4.055 3.818 0.237 RESID 32 (K): C 176.272 176.272 176.077 0.195 RESID 32 (K): CA 58.601 58.601 58.215 0.387 RESID 32 (K): CB 32.820 32.820 32.590 0.230 RESID 33 (E): N 118.638 118.638 118.582 0.056 RESID 33 (E): HA 4.388 4.388 4.160 0.228 RESID 33 (E): C 173.962 173.962 175.143 -1.181 RESID 33 (E): CA 54.851 54.851 55.878 -1.027 RESID 33 (E): CB 30.945 30.945 29.787 1.158 RESID 33 (E): H 7.723 7.723 8.061 -0.338 RESID 34 (L): N 126.535 126.535 123.733 2.802 RESID 34 (L): HA 3.945 3.945 4.405 -0.460 RESID 34 (L): C 176.870 176.870 176.563 0.307 RESID 34 (L): CA 54.850 54.850 54.408 0.442 RESID 34 (L): CB 41.720 41.720 42.734 -1.014 RESID 34 (L): H 8.446 8.446 8.377 0.069 RESID 35 (R): N 128.447 128.447 123.665 4.782 RESID 35 (R): HA 4.555 4.555 4.394 0.161 RESID 35 (R): C 176.110 176.110 176.202 -0.092 RESID 35 (R): CA 54.851 54.851 55.032 -0.181 RESID 35 (R): CB 30.477 30.477 30.991 -0.514 RESID 35 (R): H 8.680 8.680 8.756 -0.076 RESID 36 (G): N 107.406 107.406 112.670 -5.264 RESID 36 (G): CA 45.906 45.906 45.690 0.216 RESID 36 (G): H 7.182 7.182 8.305 -1.123 RESID 37 (T): HA 4.060 4.060 4.108 -0.048 RESID 37 (T): C 176.634 176.634 176.143 0.491 RESID 37 (T): CA 65.632 65.632 63.735 1.897 RESID 37 (T): CB 68.445 68.445 68.696 -0.251 RESID 38 (E): N 122.251 122.251 121.949 0.302 RESID 38 (E): HA 4.126 4.126 3.896 0.230 RESID 38 (E): C 179.981 179.981 178.478 1.503 RESID 38 (E): CA 60.008 60.008 59.754 0.254 RESID 38 (E): CB 29.539 29.539 29.098 0.442 RESID 38 (E): H 8.450 8.450 8.257 0.193 RESID 39 (S): N 115.966 115.966 112.939 3.027 RESID 39 (S): C 175.991 175.991 176.654 -0.663 RESID 39 (S): CA 62.820 62.820 62.081 0.739 RESID 39 (S): H 7.522 7.522 7.857 -0.335 RESID 40 (T): HA 4.049 4.049 3.939 0.110 RESID 40 (T): C 175.972 175.972 176.549 -0.577 RESID 40 (T): CA 66.101 66.101 65.695 0.405 RESID 40 (T): CB 67.976 67.976 67.794 0.182 RESID 41 (Q): N 120.354 120.354 119.956 0.398 RESID 41 (Q): HA 3.759 3.759 4.041 -0.282 RESID 41 (Q): C 178.483 178.483 178.114 0.369 RESID 41 (Q): CA 60.476 60.476 58.549 1.927 RESID 41 (Q): CB 28.133 28.133 28.429 -0.296 RESID 41 (Q): H 8.271 8.271 8.542 -0.271 RESID 42 (D): N 120.757 120.757 121.888 -1.131 RESID 42 (D): HA 4.359 4.359 4.380 -0.021 RESID 42 (D): C 177.480 177.480 177.813 -0.333 RESID 42 (D): CA 57.664 57.664 57.500 0.164 RESID 42 (D): CB 42.195 42.195 40.820 1.375 RESID 42 (D): H 7.954 7.954 8.107 -0.153 RESID 43 (A): N 120.587 120.587 121.827 -1.240 RESID 43 (A): HA 3.990 3.990 4.146 -0.156 RESID 43 (A): C 179.767 179.767 179.620 0.147 RESID 43 (A): CA 55.320 55.320 55.050 0.270 RESID 43 (A): CB 19.230 19.230 18.300 0.930 RESID 43 (A): H 7.842 7.842 8.144 -0.302 RESID 44 (C): N 115.428 115.428 117.657 -2.229 RESID 44 (C): HA 3.895 3.895 3.935 -0.040 RESID 44 (C): C 176.076 176.076 176.529 -0.453 RESID 44 (C): CA 64.695 64.695 63.546 1.149 RESID 44 (C): CB 27.664 27.664 27.962 -0.298 RESID 44 (C): H 7.900 7.900 8.486 -0.586 RESID 45 (A): N 120.487 120.487 122.862 -2.375 RESID 45 (A): HA 4.000 4.000 3.868 0.132 RESID 45 (A): C 173.506 173.506 179.083 -5.577 RESID 45 (A): CA 55.320 55.320 55.319 0.001 RESID 45 (A): CB 17.940 17.940 18.228 -0.288 RESID 45 (A): H 7.250 7.250 8.079 -0.829 RESID 46 (K): N 119.267 119.267 118.449 0.818 RESID 46 (K): HA 3.947 3.947 3.855 0.092 RESID 46 (K): C 179.561 179.561 178.768 0.793 RESID 46 (K): H 8.102 8.102 8.210 -0.108 RESID 47 (M): N 118.009 118.009 118.425 -0.416 RESID 47 (M): HA 4.214 4.214 4.089 0.125 RESID 47 (M): C 179.526 179.526 178.135 1.391 RESID 47 (M): CA 57.195 57.195 58.359 -1.164 RESID 47 (M): CB 30.945 30.945 32.589 -1.644 RESID 47 (M): H 8.585 8.585 7.978 0.607 RESID 48 (R): N 119.962 119.962 120.084 -0.122 RESID 48 (R): HA 3.856 3.856 4.187 -0.331 RESID 48 (R): C 178.875 178.875 178.774 0.101 RESID 48 (R): CA 60.945 60.945 59.079 1.866 RESID 48 (R): CB 30.477 30.477 30.115 0.362 RESID 48 (R): H 8.190 8.190 8.477 -0.287 RESID 49 (A): N 120.640 120.640 120.970 -0.330 RESID 49 (A): HA 3.743 3.743 4.244 -0.501 RESID 49 (A): C 180.169 180.169 178.080 2.089 RESID 49 (A): CA 54.851 54.851 54.273 0.578 RESID 49 (A): CB 17.821 17.821 18.864 -1.043 RESID 49 (A): H 7.671 7.671 8.256 -0.585 RESID 50 (N): N 116.063 116.063 116.311 -0.248 RESID 50 (N): HA 4.474 4.474 4.765 -0.291 RESID 50 (N): C 177.084 177.084 177.308 -0.224 RESID 50 (N): CA 55.789 55.789 55.437 0.352 RESID 50 (N): CB 38.914 38.914 40.273 -1.359 RESID 50 (N): H 7.893 7.893 8.309 -0.416 RESID 51 (C): N 116.884 116.884 118.582 -1.698 RESID 51 (C): HA 4.306 4.306 4.581 -0.275 RESID 51 (C): C 175.002 175.002 175.983 -0.981 RESID 51 (C): CA 61.414 61.414 58.733 2.681 RESID 51 (C): CB 27.664 27.664 26.565 1.099 RESID 51 (C): H 7.770 7.770 8.232 -0.462 RESID 52 (Q): N 117.831 117.831 120.918 -3.087 RESID 52 (Q): HA 4.228 4.228 4.158 0.070 RESID 52 (Q): CA 56.726 56.726 58.421 -1.695 RESID 52 (Q): CB 29.070 29.070 28.244 0.826 RESID 52 (Q): H 7.796 7.796 8.283 -0.487 RESID 53 (K): N 118.841 118.841 117.777 1.064 RESID 53 (K): CA 57.195 57.195 56.385 0.810 RESID 53 (K): CB 33.289 33.289 33.186 0.103 RESID 53 (K): H 7.686 7.686 7.593 0.093 RESID 55 (T): HA 4.304 4.304 3.983 0.321 RESID 55 (T): CA 63.757 63.757 66.668 -2.911 RESID 55 (T): CB 68.914 68.914 68.936 -0.021 RESID 56 (E): N 120.861 120.861 118.686 2.175 RESID 56 (E): HA 4.147 4.147 4.174 -0.027 RESID 56 (E): C 177.656 177.656 178.659 -1.003 RESID 56 (E): CA 58.133 58.133 58.899 -0.766 RESID 56 (E): CB 30.008 30.008 29.299 0.709 RESID 56 (E): H 8.311 8.311 8.145 0.166 RESID 57 (Q): N 118.397 118.397 119.243 -0.846 RESID 57 (Q): HA 4.142 4.142 4.182 -0.040 RESID 57 (Q): C 177.275 177.275 178.146 -0.871 RESID 57 (Q): CA 57.664 57.664 58.154 -0.490 RESID 57 (Q): CB 29.070 29.070 29.099 -0.029 RESID 57 (Q): H 7.899 7.899 7.893 0.006 RESID 58 (M): N 118.897 118.897 115.731 3.166 RESID 58 (M): HA 4.350 4.350 4.324 0.026 RESID 58 (M): C 177.172 177.172 175.743 1.429 RESID 58 (M): CA 56.726 56.726 56.568 0.159 RESID 58 (M): CB 32.196 32.196 32.613 -0.417 RESID 58 (M): H 8.036 8.036 8.164 -0.128 RESID 59 (K): N 119.779 119.779 116.955 2.824 RESID 59 (K): HA 4.231 4.231 3.969 0.263 RESID 59 (K): C 176.676 176.676 175.618 1.058 RESID 59 (K): CA 57.195 57.195 57.516 -0.321 RESID 59 (K): CB 32.820 32.820 32.357 0.463 RESID 59 (K): H 7.901 7.901 7.424 0.477 RESID 60 (K): N 119.993 119.993 120.101 -0.108 RESID 60 (K): HA 4.335 4.335 4.224 0.111 RESID 60 (K): C 176.336 176.336 176.229 0.107 RESID 60 (K): CA 56.258 56.258 56.533 -0.275 RESID 60 (K): CB 32.820 32.820 32.952 -0.132 RESID 60 (K): H 7.877 7.877 8.204 -0.327 RESID 61 (V): N 122.649 122.649 118.527 4.122 RESID 61 (V): HA 4.380 4.380 4.488 -0.108 RESID 61 (V): C 174.210 174.210 173.962 0.248 RESID 61 (V): CA 60.000 60.000 59.636 0.364 RESID 61 (V): CB 32.350 32.350 32.556 -0.206 RESID 61 (V): H 7.708 7.708 8.460 -0.752 RESID 62 (P): HA 4.663 4.663 4.683 -0.020 RESID 62 (P): C 176.656 176.656 176.071 0.585 RESID 62 (P): CA 62.820 62.820 62.478 0.342 RESID 62 (P): CB 31.883 31.883 32.771 -0.888 RESID 63 (T): N 117.155 117.155 114.388 2.767 RESID 63 (T): HA 4.830 4.830 4.755 0.075 RESID 63 (T): C 174.682 174.682 173.910 0.772 RESID 63 (T): CA 62.820 62.820 63.033 -0.213 RESID 63 (T): CB 69.382 69.382 70.165 -0.783 RESID 63 (T): H 8.303 8.303 8.468 -0.165 RESID 64 (I): N 121.004 121.004 120.193 0.811 RESID 64 (I): CA 58.600 58.600 59.642 -1.042 RESID 64 (I): CB 42.690 42.690 42.452 0.238 RESID 64 (I): H 9.348 9.348 8.784 0.564 RESID 65 (I): HA 4.740 4.740 4.488 0.252 RESID 65 (I): C 175.378 175.378 174.885 0.493 RESID 65 (I): CA 60.080 60.080 60.852 -0.772 RESID 65 (I): CB 38.750 38.750 37.382 1.368 RESID 66 (L): N 110.343 110.343 129.762 -19.419 RESID 66 (L): HA 4.850 4.850 4.780 0.070 RESID 66 (L): C 174.982 174.982 175.587 -0.605 RESID 66 (L): CA 53.910 53.910 54.262 -0.352 RESID 66 (L): CB 44.230 44.230 42.614 1.616 RESID 66 (L): H 9.610 9.610 9.326 0.284 RESID 67 (S): N 120.990 120.990 119.552 1.438 RESID 67 (S): HA 5.405 5.405 5.344 0.061 RESID 67 (S): C 174.405 174.405 173.154 1.251 RESID 67 (S): CA 57.195 57.195 56.448 0.747 RESID 67 (S): CB 64.695 64.695 65.188 -0.493 RESID 67 (S): H 9.260 9.260 8.639 0.621 RESID 68 (V): N 128.176 128.176 126.363 1.813 RESID 68 (V): HA 4.493 4.493 4.335 0.158 RESID 68 (V): C 173.891 173.891 173.199 0.692 RESID 68 (V): CA 62.350 62.350 60.970 1.380 RESID 68 (V): CB 33.750 33.750 34.721 -0.971 RESID 68 (V): H 9.225 9.225 8.797 0.428 RESID 69 (S): N 121.697 121.697 124.091 -2.394 RESID 69 (S): HA 4.837 4.837 4.900 -0.063 RESID 69 (S): C 173.188 173.188 175.206 -2.018 RESID 69 (S): CA 57.195 57.195 55.328 1.867 RESID 69 (S): CB 67.976 67.976 65.434 2.542 RESID 69 (S): H 8.869 8.869 8.843 0.026 RESID 70 (A): N 118.689 118.689 128.734 -10.045 RESID 70 (A): HA 4.150 4.150 4.262 -0.112 RESID 70 (A): C 176.714 176.714 177.078 -0.364 RESID 70 (A): CA 53.910 53.910 54.230 -0.320 RESID 70 (A): CB 18.600 18.600 18.701 -0.101 RESID 70 (A): H 8.810 8.810 8.867 -0.057 RESID 71 (K): N 112.633 112.633 115.652 -3.019 RESID 71 (K): HA 4.275 4.275 4.402 -0.127 RESID 71 (K): C 177.033 177.033 176.257 0.776 RESID 71 (K): CA 57.195 57.195 55.455 1.740 RESID 71 (K): CB 33.289 33.289 32.913 0.376 RESID 71 (K): H 7.830 7.830 7.696 0.134 RESID 72 (G): N 108.432 108.432 106.960 1.472 RESID 72 (G): CA 45.476 45.476 45.232 0.244 RESID 72 (G): H 7.685 7.685 7.684 0.001 RESID 73 (V): N 120.414 120.414 115.972 4.442 RESID 73 (V): HA 5.000 5.000 4.615 0.385 RESID 73 (V): CA 60.470 60.470 59.114 1.356 RESID 73 (V): CB 35.630 35.630 35.337 0.293 RESID 73 (V): H 8.620 8.620 8.094 0.526 RESID 74 (K): N 125.257 125.257 122.560 2.697 RESID 74 (K): HA 5.016 5.016 4.371 0.645 RESID 74 (K): CA 54.383 54.383 53.931 0.452 RESID 74 (K): CB 36.570 36.570 35.668 0.902 RESID 74 (K): H 8.783 8.783 7.612 1.171 RESID 75 (F): N 119.414 119.414 118.333 1.081 RESID 75 (F): HA 5.700 5.700 5.566 0.134 RESID 75 (F): CA 53.920 53.920 56.628 -2.708 RESID 75 (F): CB 40.610 40.610 41.151 -0.541 RESID 75 (F): H 8.432 8.432 9.036 -0.604 RESID 76 (I): N 121.430 121.430 122.019 -0.589 RESID 76 (I): HA 4.840 4.840 5.008 -0.168 RESID 76 (I): C 175.249 175.249 174.530 0.719 RESID 76 (I): CA 59.070 59.070 59.725 -0.655 RESID 76 (I): CB 41.220 41.220 41.851 -0.631 RESID 76 (I): H 8.960 8.960 8.612 0.348 RESID 77 (D): N 125.744 125.744 123.166 2.578 RESID 77 (D): HA 4.563 4.563 5.082 -0.519 RESID 77 (D): C 177.569 177.569 176.194 1.375 RESID 77 (D): CA 55.789 55.789 52.929 2.860 RESID 77 (D): CB 43.601 43.601 43.792 -0.191 RESID 77 (D): H 8.750 8.750 8.893 -0.143 RESID 78 (A): N 128.632 128.632 128.877 -0.245 RESID 78 (A): HA 3.970 3.970 4.193 -0.223 RESID 78 (A): C 178.052 178.052 178.338 -0.286 RESID 78 (A): CA 54.830 54.830 54.635 0.195 RESID 78 (A): CB 18.793 18.793 18.806 -0.013 RESID 78 (A): H 8.700 8.700 8.815 -0.115 RESID 79 (T): N 113.087 113.087 112.302 0.785 RESID 79 (T): HA 4.194 4.194 4.227 -0.033 RESID 79 (T): C 175.587 175.587 176.377 -0.790 RESID 79 (T): CA 64.695 64.695 64.124 0.571 RESID 79 (T): CB 69.382 69.382 69.476 -0.094 RESID 79 (T): H 8.779 8.779 8.076 0.703 RESID 80 (N): N 118.434 118.434 117.876 0.558 RESID 80 (N): HA 4.737 4.737 4.720 0.017 RESID 80 (N): CA 53.445 53.445 53.141 0.305 RESID 80 (N): CB 39.383 39.383 38.363 1.020 RESID 80 (N): H 8.584 8.584 8.123 0.461 RESID 81 (K): N 112.429 112.429 116.286 -3.857 RESID 81 (K): C 174.909 174.909 175.125 -0.216 RESID 81 (K): CA 57.664 57.664 57.698 -0.034 RESID 81 (K): CB 28.602 28.602 30.641 -2.039 RESID 81 (K): H 7.966 7.966 8.229 -0.263 RESID 82 (N): N 116.806 116.806 115.526 1.280 RESID 82 (N): HA 4.590 4.590 4.812 -0.222 RESID 82 (N): C 174.999 174.999 173.575 1.424 RESID 82 (N): CA 52.976 52.976 51.825 1.151 RESID 82 (N): CB 38.445 38.445 41.498 -3.053 RESID 82 (N): H 8.455 8.455 7.649 0.806 RESID 83 (I): N 122.447 122.447 120.514 1.933 RESID 83 (I): HA 4.030 4.030 4.328 -0.298 RESID 83 (I): C 176.572 176.572 175.540 1.032 RESID 83 (I): CA 62.350 62.350 60.458 1.892 RESID 83 (I): CB 37.970 37.970 36.689 1.281 RESID 83 (I): H 8.650 8.650 8.398 0.252 RESID 84 (I): N 129.339 129.339 127.746 1.593 RESID 84 (I): HA 3.920 3.920 4.009 -0.089 RESID 84 (I): C 175.873 175.873 175.910 -0.037 RESID 84 (I): CA 62.810 62.810 64.238 -1.428 RESID 84 (I): CB 38.840 38.840 38.973 -0.133 RESID 84 (I): H 8.930 8.930 9.136 -0.206 RESID 85 (A): N 118.867 118.867 116.520 2.347 RESID 85 (A): C 174.100 174.100 174.659 -0.559 RESID 85 (A): CA 51.570 51.570 51.808 -0.238 RESID 85 (A): H 7.048 7.048 8.002 -0.954 RESID 87 (H): HA 5.154 5.154 4.959 0.195 RESID 87 (H): C 174.986 174.986 173.823 1.163 RESID 87 (H): CB 34.350 34.350 31.745 2.605 RESID 88 (E): N 125.372 125.372 120.300 5.072 RESID 88 (E): HA 4.521 4.521 4.247 0.274 RESID 88 (E): C 179.047 179.047 178.165 0.882 RESID 88 (E): CA 56.726 56.726 57.126 -0.400 RESID 88 (E): CB 30.477 30.477 30.327 0.150 RESID 88 (E): H 9.106 9.106 8.835 0.271 RESID 89 (I): N 124.132 124.132 124.180 -0.048 RESID 89 (I): HA 4.019 4.019 3.841 0.178 RESID 89 (I): C 176.095 176.095 177.646 -1.551 RESID 89 (I): CA 62.351 62.351 64.764 -2.413 RESID 89 (I): CB 38.914 38.914 38.187 0.727 RESID 89 (I): H 8.055 8.055 8.892 -0.837 RESID 90 (R): N 116.949 116.949 116.404 0.545 RESID 90 (R): HA 4.338 4.338 4.103 0.235 RESID 90 (R): C 176.578 176.578 176.381 0.197 RESID 90 (R): CA 57.664 57.664 58.104 -0.440 RESID 90 (R): CB 29.070 29.070 29.224 -0.154 RESID 90 (R): H 8.045 8.045 8.449 -0.404 RESID 91 (N): N 116.320 116.320 116.813 -0.493 RESID 91 (N): HA 5.153 5.153 4.715 0.438 RESID 91 (N): C 174.595 174.595 176.206 -1.611 RESID 91 (N): CA 52.508 52.508 54.812 -2.304 RESID 91 (N): CB 39.852 39.852 39.741 0.111 RESID 91 (N): H 8.067 8.067 7.926 0.141 RESID 92 (I): N 122.441 122.441 121.808 0.633 RESID 92 (I): HA 5.073 5.073 3.934 1.139 RESID 92 (I): C 175.229 175.229 176.123 -0.894 RESID 92 (I): CA 61.880 61.880 62.859 -0.979 RESID 92 (I): CB 39.850 39.850 37.327 2.523 RESID 92 (I): H 7.483 7.483 8.024 -0.541 RESID 93 (S): N 120.329 120.329 123.895 -3.566 RESID 93 (S): HA 4.684 4.684 4.314 0.370 RESID 93 (S): C 180.744 180.744 174.199 6.545 RESID 93 (S): CA 57.664 57.664 60.623 -2.959 RESID 93 (S): CB 66.570 66.570 64.159 2.411 RESID 93 (S): H 9.545 9.545 8.396 1.149 RESID 94 (C): N 110.900 110.900 115.559 -4.659 RESID 94 (C): HA 3.812 3.812 4.458 -0.646 RESID 94 (C): C 173.973 173.973 172.611 1.362 RESID 94 (C): CA 59.539 59.539 57.722 1.817 RESID 94 (C): CB 26.258 26.258 30.612 -4.354 RESID 94 (C): H 8.858 8.858 8.066 0.792 RESID 95 (A): N 121.379 121.379 123.554 -2.175 RESID 95 (A): HA 4.430 4.430 4.627 -0.197 RESID 95 (A): C 178.098 178.098 175.150 2.948 RESID 95 (A): CA 52.650 52.650 51.787 0.863 RESID 95 (A): CB 19.300 19.300 21.795 -2.495 RESID 95 (A): H 8.360 8.360 8.335 0.025 RESID 96 (A): N 122.576 122.576 122.949 -0.373 RESID 96 (A): HA 4.680 4.680 4.681 -0.001 RESID 96 (A): C 175.716 175.716 174.637 1.079 RESID 96 (A): CA 52.440 52.440 51.801 0.639 RESID 96 (A): CB 22.700 22.700 21.922 0.778 RESID 96 (A): H 9.080 9.080 8.666 0.414 RESID 97 (Q): N 116.903 116.903 119.133 -2.230 RESID 97 (Q): HA 4.930 4.930 4.591 0.339 RESID 97 (Q): C 175.270 175.270 174.247 1.023 RESID 97 (Q): CA 54.851 54.851 53.978 0.873 RESID 97 (Q): CB 33.758 33.758 32.085 1.673 RESID 97 (Q): H 8.369 8.369 8.306 0.063 RESID 98 (D): N 124.971 124.971 121.873 3.098 RESID 98 (D): C 175.217 175.217 176.145 -0.928 RESID 98 (D): CA 52.039 52.039 52.175 -0.136 RESID 98 (D): CB 42.195 42.195 42.654 -0.459 RESID 98 (D): H 8.395 8.395 8.309 0.086 RESID 99 (P): HA 4.234 4.234 4.413 -0.179 RESID 99 (P): C 178.433 178.433 177.720 0.713 RESID 99 (P): CA 64.695 64.695 64.777 -0.082 RESID 99 (P): CB 32.352 32.352 32.098 0.254 RESID 100 (E): N 116.223 116.223 119.128 -2.905 RESID 100 (E): HA 4.220 4.220 4.099 0.121 RESID 100 (E): C 176.678 176.678 176.078 0.600 RESID 100 (E): CA 56.726 56.726 58.600 -1.874 RESID 100 (E): CB 30.945 30.945 28.840 2.105 RESID 100 (E): H 8.643 8.643 8.781 -0.138 RESID 101 (D): N 119.053 119.053 118.902 0.151 RESID 101 (D): HA 4.543 4.543 4.859 -0.316 RESID 101 (D): C 174.771 174.771 176.895 -2.124 RESID 101 (D): CA 53.914 53.914 52.238 1.676 RESID 101 (D): CB 40.789 40.789 40.923 -0.134 RESID 101 (D): H 7.597 7.597 7.837 -0.240 RESID 102 (L): N 123.986 123.986 119.532 4.454 RESID 102 (L): HA 4.390 4.390 4.377 0.013 RESID 102 (L): C 177.141 177.141 176.948 0.193 RESID 102 (L): CA 57.660 57.660 57.721 -0.061 RESID 102 (L): CB 42.660 42.660 41.020 1.639 RESID 102 (L): H 8.534 8.534 7.498 1.036 RESID 103 (S): N 112.339 112.339 112.575 -0.236 RESID 103 (S): HA 4.290 4.290 4.238 0.052 RESID 103 (S): C 174.106 174.106 174.752 -0.646 RESID 103 (S): CA 60.945 60.945 60.843 0.102 RESID 103 (S): CB 63.757 63.757 63.328 0.429 RESID 103 (S): H 7.867 7.867 8.129 -0.262 RESID 104 (T): N 123.070 123.070 119.456 3.614 RESID 104 (T): HA 5.373 5.373 4.626 0.747 RESID 104 (T): C 180.693 180.693 172.670 8.023 RESID 104 (T): CA 63.289 63.289 62.391 0.899 RESID 104 (T): CB 69.382 69.382 70.637 -1.255 RESID 104 (T): H 8.830 8.830 7.914 0.916 RESID 105 (F): N 122.582 122.582 123.087 -0.505 RESID 105 (F): HA 5.470 5.470 5.051 0.419 RESID 105 (F): C 179.211 179.211 172.945 6.266 RESID 105 (F): CA 55.320 55.320 54.718 0.602 RESID 105 (F): CB 41.790 41.790 40.920 0.870 RESID 105 (F): H 9.170 9.170 8.114 1.056 RESID 106 (A): N 119.567 119.567 124.895 -5.328 RESID 106 (A): C 175.603 175.603 175.551 0.052 RESID 106 (A): H 8.770 8.770 9.078 -0.308 RESID 107 (Y): N 109.933 109.933 120.249 -10.316 RESID 107 (Y): HA 4.920 4.920 5.016 -0.096 RESID 107 (Y): C 180.426 180.426 172.752 7.674 RESID 107 (Y): CA 57.080 57.080 55.133 1.947 RESID 107 (Y): CB 40.789 40.789 41.048 -0.259 RESID 107 (Y): H 7.950 7.950 8.828 -0.878 RESID 108 (I): N 120.613 120.613 122.456 -1.843 RESID 108 (I): HA 5.370 5.370 4.744 0.626 RESID 108 (I): C 176.212 176.212 175.909 0.303 RESID 108 (I): CA 59.540 59.540 60.937 -1.397 RESID 108 (I): CB 39.380 39.380 39.407 -0.027 RESID 108 (I): H 8.869 8.869 8.531 0.338 RESID 109 (T): N 116.505 116.505 119.598 -3.093 RESID 109 (T): HA 5.669 5.669 4.640 1.029 RESID 109 (T): C 173.505 173.505 173.398 0.107 RESID 109 (T): CA 59.070 59.070 60.120 -1.050 RESID 109 (T): H 9.489 9.489 8.323 1.166 RESID 110 (K): N 122.960 122.960 120.967 1.993 RESID 110 (K): HA 4.460 4.460 4.287 0.173 RESID 110 (K): C 175.937 175.937 176.629 -0.692 RESID 110 (K): CA 55.789 55.789 56.498 -0.709 RESID 110 (K): CB 34.227 34.227 33.145 1.082 RESID 110 (K): H 7.831 7.831 8.257 -0.426 RESID 111 (D): N 127.409 127.409 120.889 6.520 RESID 111 (D): HA 4.781 4.781 4.663 0.118 RESID 111 (D): C 176.396 176.396 177.613 -1.217 RESID 111 (D): CA 53.914 53.914 51.915 1.999 RESID 111 (D): CB 43.133 43.133 41.808 1.325 RESID 111 (D): H 8.769 8.769 8.031 0.738 RESID 112 (L): N 125.913 125.913 120.182 5.731 RESID 112 (L): HA 4.150 4.150 4.039 0.111 RESID 112 (L): C 178.553 178.553 177.670 0.883 RESID 112 (L): CA 57.190 57.190 57.485 -0.295 RESID 112 (L): CB 41.790 41.790 41.809 -0.019 RESID 112 (L): H 8.593 8.593 8.793 -0.200 RESID 113 (K): N 117.189 117.189 115.711 1.478 RESID 113 (K): HA 4.262 4.262 4.290 -0.028 RESID 113 (K): C 177.180 177.180 176.148 1.032 RESID 113 (K): CA 58.133 58.133 55.643 2.490 RESID 113 (K): CB 32.820 32.820 32.125 0.695 RESID 113 (K): H 8.207 8.207 7.851 0.356 RESID 114 (S): N 112.492 112.492 112.792 -0.300 RESID 114 (S): CA 58.601 58.601 58.979 -0.378 RESID 114 (S): CB 65.164 65.164 61.142 4.022 RESID 114 (S): H 7.755 7.755 8.266 -0.511 RESID 115 (N): HA 4.389 4.389 4.680 -0.291 RESID 115 (N): C 174.203 174.203 174.770 -0.567 RESID 115 (N): CA 54.383 54.383 53.908 0.475 RESID 115 (N): CB 37.977 37.977 40.314 -2.337 RESID 116 (H): N 116.822 116.822 115.021 1.801 RESID 116 (H): HA 4.930 4.930 4.673 0.257 RESID 116 (H): C 173.898 173.898 173.312 0.586 RESID 116 (H): CA 54.910 54.910 55.342 -0.432 RESID 116 (H): CB 32.650 32.650 32.730 -0.080 RESID 116 (H): H 7.690 7.690 7.780 -0.090 RESID 117 (H): N 118.253 118.253 117.152 1.101 RESID 117 (H): HA 5.320 5.320 4.814 0.506 RESID 117 (H): C 173.695 173.695 174.450 -0.755 RESID 117 (H): CA 56.350 56.350 55.762 0.588 RESID 117 (H): CB 32.350 32.350 30.085 2.265 RESID 117 (H): H 8.340 8.340 8.787 -0.447 RESID 118 (Y): N 118.301 118.301 122.274 -3.973 RESID 118 (Y): HA 5.010 5.010 4.983 0.027 RESID 118 (Y): C 173.530 173.530 174.768 -1.238 RESID 118 (Y): CA 56.730 56.730 57.416 -0.686 RESID 118 (Y): CB 43.240 43.240 41.811 1.429 RESID 118 (Y): H 9.080 9.080 8.651 0.429 RESID 119 (C): N 121.015 121.015 123.360 -2.345 RESID 119 (C): HA 5.063 5.063 4.456 0.607 RESID 119 (C): C 180.664 180.664 174.054 6.610 RESID 119 (C): CA 56.726 56.726 59.271 -2.545 RESID 119 (C): CB 29.539 29.539 27.509 2.030 RESID 119 (C): H 9.120 9.120 9.071 0.049 RESID 120 (H): N 110.134 110.134 126.091 -15.957 RESID 120 (H): HA 4.699 4.699 4.795 -0.096 RESID 120 (H): C 180.776 180.776 173.761 7.015 RESID 120 (H): CA 55.320 55.320 54.765 0.555 RESID 120 (H): CB 32.352 32.352 30.985 1.367 RESID 120 (H): H 8.482 8.482 8.846 -0.364 RESID 121 (V): N 120.855 120.855 124.131 -3.276 RESID 121 (V): HA 4.350 4.350 4.647 -0.297 RESID 121 (V): C 173.419 173.419 173.131 0.288 RESID 121 (V): CA 61.410 61.410 60.153 1.257 RESID 121 (V): CB 33.280 33.280 33.802 -0.522 RESID 121 (V): H 7.929 7.929 8.842 -0.913 RESID 122 (F): N 124.384 124.384 128.189 -3.805 RESID 122 (F): HA 5.420 5.420 5.069 0.351 RESID 122 (F): C 174.876 174.876 174.153 0.723 RESID 122 (F): CA 55.320 55.320 55.765 -0.445 RESID 122 (F): CB 44.540 44.540 43.496 1.044 RESID 122 (F): H 8.910 8.910 9.352 -0.442 RESID 123 (T): N 112.451 112.451 113.177 -0.726 RESID 123 (T): HA 5.147 5.147 4.539 0.608 RESID 123 (T): C 174.096 174.096 173.319 0.777 RESID 123 (T): CA 61.843 61.843 59.681 2.162 RESID 123 (T): CB 71.218 71.218 70.404 0.814 RESID 123 (T): H 8.668 8.668 8.670 -0.002 RESID 124 (A): N 128.922 128.922 126.121 2.801 RESID 124 (A): HA 4.720 4.720 4.575 0.145 RESID 124 (A): C 177.168 177.168 176.714 0.454 RESID 124 (A): CA 50.890 50.890 50.525 0.365 RESID 124 (A): CB 21.100 21.100 21.351 -0.251 RESID 124 (A): H 9.180 9.180 8.253 0.927 RESID 125 (F): N 115.427 115.427 119.456 -4.029 RESID 125 (F): HA 4.290 4.290 4.351 -0.061 RESID 125 (F): C 174.703 174.703 175.866 -1.163 RESID 125 (F): CA 60.470 60.470 58.152 2.318 RESID 125 (F): CB 38.060 38.060 39.203 -1.143 RESID 125 (F): H 8.560 8.560 8.461 0.099 RESID 126 (D): N 115.745 115.745 118.702 -2.957 RESID 126 (D): HA 4.843 4.843 4.939 -0.096 RESID 126 (D): C 176.532 176.532 176.286 0.246 RESID 126 (D): CA 53.445 53.445 53.423 0.022 RESID 126 (D): CB 44.070 44.070 43.966 0.104 RESID 126 (D): H 7.417 7.417 7.683 -0.266 RESID 127 (V): N 121.923 121.923 125.644 -3.721 RESID 127 (V): HA 3.590 3.590 3.638 -0.048 RESID 127 (V): C 176.863 176.863 177.309 -0.446 RESID 127 (V): CA 65.630 65.630 66.755 -1.125 RESID 127 (V): CB 31.830 31.830 32.090 -0.260 RESID 127 (V): H 8.508 8.508 8.697 -0.189 RESID 128 (N): N 118.851 118.851 118.300 0.551 RESID 128 (N): HA 4.476 4.476 4.487 -0.011 RESID 128 (N): C 178.251 178.251 177.605 0.646 RESID 128 (N): CA 56.258 56.258 56.065 0.193 RESID 128 (N): CB 37.977 37.977 38.086 -0.109 RESID 128 (N): H 8.207 8.207 8.384 -0.177 RESID 129 (L): N 122.549 122.549 119.800 2.749 RESID 129 (L): HA 4.210 4.210 3.847 0.363 RESID 129 (L): C 178.003 178.003 178.205 -0.202 RESID 129 (L): CA 57.190 57.190 57.727 -0.537 RESID 129 (L): CB 41.790 41.790 40.950 0.840 RESID 129 (L): H 8.223 8.223 8.008 0.215 RESID 130 (A): N 120.036 120.036 121.762 -1.726 RESID 130 (A): HA 3.310 3.310 4.025 -0.715 RESID 130 (A): C 178.172 178.172 179.181 -1.009 RESID 130 (A): CA 55.780 55.780 55.411 0.369 RESID 130 (A): CB 19.070 19.070 18.346 0.724 RESID 130 (A): H 7.360 7.360 8.432 -1.072 RESID 131 (A): N 116.989 116.989 119.087 -2.098 RESID 131 (A): HA 3.710 3.710 4.302 -0.592 RESID 131 (A): C 180.163 180.163 179.624 0.539 RESID 131 (A): CA 55.780 55.780 54.384 1.396 RESID 131 (A): CB 17.830 17.830 18.479 -0.648 RESID 131 (A): H 7.360 7.360 8.266 -0.906 RESID 132 (E): N 119.462 119.462 119.834 -0.372 RESID 132 (E): HA 3.888 3.888 4.035 -0.147 RESID 132 (E): C 179.243 179.243 178.453 0.790 RESID 132 (E): CA 59.539 59.539 59.040 0.499 RESID 132 (E): CB 29.539 29.539 29.461 0.078 RESID 132 (E): H 7.673 7.673 7.880 -0.207 RESID 133 (I): N 123.218 123.218 120.901 2.317 RESID 133 (I): HA 2.780 2.780 3.335 -0.555 RESID 133 (I): C 177.421 177.421 177.912 -0.491 RESID 133 (I): CA 66.490 66.490 65.191 1.299 RESID 133 (I): CB 36.650 36.650 37.255 -0.605 RESID 133 (I): H 8.154 8.154 7.905 0.249 RESID 134 (I): N 118.244 118.244 119.756 -1.512 RESID 134 (I): HA 3.540 3.540 3.507 0.033 RESID 134 (I): C 179.385 179.385 177.555 1.830 RESID 134 (I): CA 63.280 63.280 64.085 -0.805 RESID 134 (I): CB 36.100 36.100 36.886 -0.786 RESID 134 (I): H 7.376 7.376 8.042 -0.666 RESID 135 (L): N 123.061 123.061 121.131 1.930 RESID 135 (L): HA 4.190 4.190 3.794 0.396 RESID 135 (L): C 179.858 179.858 178.755 1.103 RESID 135 (L): CA 58.190 58.190 58.701 -0.511 RESID 135 (L): CB 41.860 41.860 41.866 -0.006 RESID 135 (L): H 8.036 8.036 7.985 0.051 RESID 136 (T): N 119.647 119.647 115.499 4.148 RESID 136 (T): HA 3.725 3.725 3.888 -0.163 RESID 136 (T): C 176.088 176.088 176.487 -0.399 RESID 136 (T): CA 58.601 58.601 66.986 -8.385 RESID 136 (T): CB 67.976 67.976 68.919 -0.943 RESID 136 (T): H 8.508 8.508 8.287 0.221 RESID 137 (L): N 123.182 123.182 121.841 1.341 RESID 137 (L): HA 3.740 3.740 3.744 -0.004 RESID 137 (L): C 178.341 178.341 178.991 -0.650 RESID 137 (L): CA 58.260 58.260 58.023 0.237 RESID 137 (L): CB 41.550 41.550 41.493 0.057 RESID 137 (L): H 8.520 8.520 8.266 0.254 RESID 138 (G): N 105.266 105.266 105.518 -0.252 RESID 138 (G): C 176.973 176.973 176.134 0.839 RESID 138 (G): CA 47.351 47.351 47.205 0.147 RESID 138 (G): H 7.858 7.858 8.141 -0.283 RESID 139 (Q): N 123.485 123.485 122.341 1.144 RESID 139 (Q): C 177.891 177.891 178.446 -0.555 RESID 139 (Q): CA 58.601 58.601 58.684 -0.083 RESID 139 (Q): CB 28.133 28.133 28.262 -0.129 RESID 139 (Q): H 8.195 8.195 8.554 -0.359 RESID 140 (A): N 122.754 122.754 120.805 1.949 RESID 140 (A): HA 3.709 3.709 4.236 -0.527 RESID 140 (A): C 178.987 178.987 179.355 -0.368 RESID 140 (A): CA 55.780 55.780 54.512 1.268 RESID 140 (A): CB 17.410 17.410 18.217 -0.807 RESID 140 (A): H 8.530 8.530 8.436 0.094 RESID 141 (F): N 116.275 116.275 119.725 -3.450 RESID 141 (F): HA 4.090 4.090 4.362 -0.272 RESID 141 (F): C 178.129 178.129 177.224 0.905 RESID 141 (F): CA 61.240 61.240 61.010 0.230 RESID 141 (F): CB 39.383 39.383 39.333 0.050 RESID 141 (F): H 7.920 7.920 8.019 -0.099 RESID 142 (E): N 119.967 119.967 120.163 -0.196 RESID 142 (E): HA 4.227 4.227 3.907 0.320 RESID 142 (E): C 179.250 179.250 178.815 0.435 RESID 142 (E): CA 59.539 59.539 58.912 0.627 RESID 142 (E): CB 29.539 29.539 30.496 -0.957 RESID 142 (E): H 7.713 7.713 8.520 -0.807 RESID 143 (V): N 120.189 120.189 120.598 -0.409 RESID 143 (V): HA 3.683 3.683 3.745 -0.062 RESID 143 (V): C 178.066 178.066 177.291 0.775 RESID 143 (V): CA 66.570 66.570 65.148 1.422 RESID 143 (V): CB 31.883 31.883 31.202 0.681 RESID 143 (V): H 8.608 8.608 8.048 0.560 RESID 144 (A): N 121.753 121.753 123.346 -1.593 RESID 144 (A): HA 4.000 4.000 3.973 0.027 RESID 144 (A): C 180.776 180.776 179.504 1.272 RESID 144 (A): CA 55.780 55.780 54.715 1.065 RESID 144 (A): CB 18.770 18.770 18.277 0.493 RESID 144 (A): H 8.399 8.399 7.534 0.865 RESID 145 (Y): N 119.962 119.962 118.783 1.179 RESID 145 (Y): HA 4.190 4.190 4.127 0.063 RESID 145 (Y): C 177.645 177.645 177.428 0.217 RESID 145 (Y): CA 60.880 60.880 61.206 -0.326 RESID 145 (Y): CB 37.980 37.980 38.141 -0.161 RESID 145 (Y): H 8.190 8.190 8.189 0.001 N HA C CA CB H RESID 15 (I): ----- -0.009 -0.689 0.606 2.718 ----- RESID 16 (A): 1.436 0.133 1.158 1.622 1.482 0.244 RESID 17 (Q): 4.431 0.671 -1.020 -1.432 4.917 -0.475 RESID 18 (S): -2.332 -0.330 -0.614 0.302 0.520 -0.091 RESID 19 (C): -1.865 -0.057 7.168 -0.036 0.238 0.096 RESID 20 (D): 1.149 ----- ----- 0.394 -1.782 -0.572 RESID 21 (Y): -2.299 0.038 1.310 0.571 0.307 0.331 RESID 22 (K): -0.065 -0.071 0.152 0.784 1.462 -0.007 RESID 23 (A): -3.613 -0.083 -1.166 2.083 -1.317 0.006 RESID 24 (A): -0.163 0.424 0.746 0.743 -0.251 0.230 RESID 25 (Y): -2.203 1.314 ----- -4.079 1.477 -0.073 RESID 26 (L): -1.295 -0.166 -0.666 0.925 -1.947 1.146 RESID 27 (G): 1.394 ----- 4.618 -1.540 ----- -1.568 RESID 28 (S): -3.128 0.471 ----- -1.846 -0.383 -0.347 RESID 29 (M): -4.864 -0.023 -0.504 -0.005 1.224 -0.234 RESID 30 (L): 3.205 0.264 0.659 1.646 1.163 0.148 RESID 31 (I): -1.494 0.051 0.100 -2.232 -2.618 0.129 RESID 32 (K): ----- 0.237 0.195 0.387 0.230 ----- RESID 33 (E): 0.056 0.228 -1.181 -1.027 1.158 -0.338 RESID 34 (L): 2.802 -0.460 0.307 0.442 -1.014 0.069 RESID 35 (R): 4.782 0.161 -0.092 -0.181 -0.514 -0.076 RESID 36 (G): -5.264 ----- ----- 0.216 ----- -1.123 RESID 37 (T): ----- -0.048 0.491 1.897 -0.251 ----- RESID 38 (E): 0.302 0.230 1.503 0.254 0.442 0.193 RESID 39 (S): 3.027 ----- -0.663 0.739 ----- -0.335 RESID 40 (T): ----- 0.110 -0.577 0.405 0.182 ----- RESID 41 (Q): 0.398 -0.282 0.369 1.927 -0.296 -0.271 RESID 42 (D): -1.131 -0.021 -0.333 0.164 1.375 -0.153 RESID 43 (A): -1.240 -0.156 0.147 0.270 0.930 -0.302 RESID 44 (C): -2.229 -0.040 -0.453 1.149 -0.298 -0.586 RESID 45 (A): -2.375 0.132 -5.577 0.001 -0.288 -0.829 RESID 46 (K): 0.818 0.092 0.793 ----- ----- -0.108 RESID 47 (M): -0.416 0.125 1.391 -1.164 -1.644 0.607 RESID 48 (R): -0.122 -0.331 0.101 1.866 0.362 -0.287 RESID 49 (A): -0.330 -0.501 2.089 0.578 -1.043 -0.585 RESID 50 (N): -0.248 -0.291 -0.224 0.352 -1.359 -0.416 RESID 51 (C): -1.698 -0.275 -0.981 2.681 1.099 -0.462 RESID 52 (Q): -3.087 0.070 ----- -1.695 0.826 -0.487 RESID 53 (K): 1.064 ----- ----- 0.810 0.103 0.093 RESID 55 (T): ----- 0.321 ----- -2.911 -0.021 ----- RESID 56 (E): 2.175 -0.027 -1.003 -0.766 0.709 0.166 RESID 57 (Q): -0.846 -0.040 -0.871 -0.490 -0.029 0.006 RESID 58 (M): 3.166 0.026 1.429 0.159 -0.417 -0.128 RESID 59 (K): 2.824 0.263 1.058 -0.321 0.463 0.477 RESID 60 (K): -0.108 0.111 0.107 -0.275 -0.132 -0.327 RESID 61 (V): 4.122 -0.108 0.248 0.364 -0.206 -0.752 RESID 62 (P): ----- -0.020 0.585 0.342 -0.888 ----- RESID 63 (T): 2.767 0.075 0.772 -0.213 -0.783 -0.165 RESID 64 (I): 0.811 ----- ----- -1.042 0.238 0.564 RESID 65 (I): ----- 0.252 0.493 -0.772 1.368 ----- RESID 66 (L): -19.419 0.070 -0.605 -0.352 1.616 0.284 RESID 67 (S): 1.438 0.061 1.251 0.747 -0.493 0.621 RESID 68 (V): 1.813 0.158 0.692 1.380 -0.971 0.428 RESID 69 (S): -2.394 -0.063 -2.018 1.867 2.542 0.026 RESID 70 (A): -10.045 -0.112 -0.364 -0.320 -0.101 -0.057 RESID 71 (K): -3.019 -0.127 0.776 1.740 0.376 0.134 RESID 72 (G): 1.472 ----- ----- 0.244 ----- 0.001 RESID 73 (V): 4.442 0.385 ----- 1.356 0.293 0.526 RESID 74 (K): 2.697 0.645 ----- 0.452 0.902 1.171 RESID 75 (F): 1.081 0.134 ----- -2.708 -0.541 -0.604 RESID 76 (I): -0.589 -0.168 0.719 -0.655 -0.631 0.348 RESID 77 (D): 2.578 -0.519 1.375 2.860 -0.191 -0.143 RESID 78 (A): -0.245 -0.223 -0.286 0.195 -0.013 -0.115 RESID 79 (T): 0.785 -0.033 -0.790 0.571 -0.094 0.703 RESID 80 (N): 0.558 0.017 ----- 0.305 1.020 0.461 RESID 81 (K): -3.857 ----- -0.216 -0.034 -2.039 -0.263 RESID 82 (N): 1.280 -0.222 1.424 1.151 -3.053 0.806 RESID 83 (I): 1.933 -0.298 1.032 1.892 1.281 0.252 RESID 84 (I): 1.593 -0.089 -0.037 -1.428 -0.133 -0.206 RESID 85 (A): 2.347 ----- -0.559 -0.238 ----- -0.954 RESID 87 (H): ----- 0.195 1.163 ----- 2.605 ----- RESID 88 (E): 5.072 0.274 0.882 -0.400 0.150 0.271 RESID 89 (I): -0.048 0.178 -1.551 -2.413 0.727 -0.837 RESID 90 (R): 0.545 0.235 0.197 -0.440 -0.154 -0.404 RESID 91 (N): -0.493 0.438 -1.611 -2.304 0.111 0.141 RESID 92 (I): 0.633 1.139 -0.894 -0.979 2.523 -0.541 RESID 93 (S): -3.566 0.370 6.545 -2.959 2.411 1.149 RESID 94 (C): -4.659 -0.646 1.362 1.817 -4.354 0.792 RESID 95 (A): -2.175 -0.197 2.948 0.863 -2.495 0.025 RESID 96 (A): -0.373 -0.001 1.079 0.639 0.778 0.414 RESID 97 (Q): -2.230 0.339 1.023 0.873 1.673 0.063 RESID 98 (D): 3.098 ----- -0.928 -0.136 -0.459 0.086 RESID 99 (P): ----- -0.179 0.713 -0.082 0.254 ----- RESID 100 (E): -2.905 0.121 0.600 -1.874 2.105 -0.138 RESID 101 (D): 0.151 -0.316 -2.124 1.676 -0.134 -0.240 RESID 102 (L): 4.454 0.013 0.193 -0.061 1.639 1.036 RESID 103 (S): -0.236 0.052 -0.646 0.102 0.429 -0.262 RESID 104 (T): 3.614 0.747 8.023 0.899 -1.255 0.916 RESID 105 (F): -0.505 0.419 6.266 0.602 0.870 1.056 RESID 106 (A): -5.328 ----- 0.052 ----- ----- -0.308 RESID 107 (Y): -10.316 -0.096 7.674 1.947 -0.259 -0.878 RESID 108 (I): -1.843 0.626 0.303 -1.397 -0.027 0.338 RESID 109 (T): -3.093 1.029 0.107 -1.050 ----- 1.166 RESID 110 (K): 1.993 0.173 -0.692 -0.709 1.082 -0.426 RESID 111 (D): 6.520 0.118 -1.217 1.999 1.325 0.738 RESID 112 (L): 5.731 0.111 0.883 -0.295 -0.019 -0.200 RESID 113 (K): 1.478 -0.028 1.032 2.490 0.695 0.356 RESID 114 (S): -0.300 ----- ----- -0.378 4.022 -0.511 RESID 115 (N): ----- -0.291 -0.567 0.475 -2.337 ----- RESID 116 (H): 1.801 0.257 0.586 -0.432 -0.080 -0.090 RESID 117 (H): 1.101 0.506 -0.755 0.588 2.265 -0.447 RESID 118 (Y): -3.973 0.027 -1.238 -0.686 1.429 0.429 RESID 119 (C): -2.345 0.607 6.610 -2.545 2.030 0.049 RESID 120 (H): -15.957 -0.096 7.015 0.555 1.367 -0.364 RESID 121 (V): -3.276 -0.297 0.288 1.257 -0.522 -0.913 RESID 122 (F): -3.805 0.351 0.723 -0.445 1.044 -0.442 RESID 123 (T): -0.726 0.608 0.777 2.162 0.814 -0.002 RESID 124 (A): 2.801 0.145 0.454 0.365 -0.251 0.927 RESID 125 (F): -4.029 -0.061 -1.163 2.318 -1.143 0.099 RESID 126 (D): -2.957 -0.096 0.246 0.022 0.104 -0.266 RESID 127 (V): -3.721 -0.048 -0.446 -1.125 -0.260 -0.189 RESID 128 (N): 0.551 -0.011 0.646 0.193 -0.109 -0.177 RESID 129 (L): 2.749 0.363 -0.202 -0.537 0.840 0.215 RESID 130 (A): -1.726 -0.715 -1.009 0.369 0.724 -1.072 RESID 131 (A): -2.098 -0.592 0.539 1.396 -0.648 -0.906 RESID 132 (E): -0.372 -0.147 0.790 0.499 0.078 -0.207 RESID 133 (I): 2.317 -0.555 -0.491 1.299 -0.605 0.249 RESID 134 (I): -1.512 0.033 1.830 -0.805 -0.786 -0.666 RESID 135 (L): 1.930 0.396 1.103 -0.511 -0.006 0.051 RESID 136 (T): 4.148 -0.163 -0.399 -8.385 -0.943 0.221 RESID 137 (L): 1.341 -0.004 -0.650 0.237 0.057 0.254 RESID 138 (G): -0.252 ----- 0.839 0.147 ----- -0.283 RESID 139 (Q): 1.144 ----- -0.555 -0.083 -0.129 -0.359 RESID 140 (A): 1.949 -0.527 -0.368 1.268 -0.807 0.094 RESID 141 (F): -3.450 -0.272 0.905 0.230 0.050 -0.099 RESID 142 (E): -0.196 0.320 0.435 0.627 -0.957 -0.807 RESID 143 (V): -0.409 -0.062 0.775 1.422 0.681 0.560 RESID 144 (A): -1.593 0.027 1.272 1.065 0.493 0.865 RESID 145 (Y): 1.179 0.063 0.217 -0.326 -0.161 0.001 DATA CS_STAT_INFO N RMS: 3.636 ppm Count: 120 Average Difference: 0.421 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 121 Average Difference: -0.062 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 2.067 ppm Count: 116 Average Difference: -0.532 +/- 2.006 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 127 Average Difference: -0.097 +/- 1.465 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 121 Average Difference: -0.197 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 120 Average Difference: 0.023 +/- 0.524 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 122.518 -1.740 RESID 13 (K): C 176.476 176.476 175.186 1.290 RESID 13 (K): CA 58.601 58.601 55.589 3.012 RESID 13 (K): CB 32.820 32.820 33.924 -1.104 RESID 13 (K): H 7.984 7.984 8.173 -0.189 RESID 15 (I): HA 3.820 3.820 3.812 0.008 RESID 15 (I): C 176.376 176.376 175.683 0.693 RESID 15 (I): CA 63.570 63.570 62.907 0.663 RESID 15 (I): CB 39.380 39.380 37.887 1.493 RESID 16 (A): N 121.364 121.364 121.018 0.346 RESID 16 (A): HA 4.438 4.438 4.285 0.153 RESID 16 (A): C 177.494 177.494 176.241 1.253 RESID 16 (A): CA 52.976 52.976 51.135 1.841 RESID 16 (A): CB 20.333 20.333 18.562 1.771 RESID 16 (A): H 8.081 8.081 7.779 0.302 RESID 17 (Q): N 118.109 118.109 112.512 5.597 RESID 17 (Q): HA 4.573 4.573 3.820 0.753 RESID 17 (Q): C 173.632 173.632 174.082 -0.450 RESID 17 (Q): CA 54.851 54.851 56.245 -1.394 RESID 17 (Q): CB 30.477 30.477 25.350 5.127 RESID 17 (Q): H 7.550 7.550 8.175 -0.625 RESID 18 (S): N 112.384 112.384 114.363 -1.979 RESID 18 (S): HA 4.388 4.388 5.070 -0.682 RESID 18 (S): C 173.780 173.780 174.360 -0.580 RESID 18 (S): CA 57.664 57.664 56.616 1.048 RESID 18 (S): CB 65.164 65.164 65.910 -0.746 RESID 18 (S): H 7.666 7.666 7.694 -0.028 RESID 19 (C): N 120.116 120.116 126.127 -6.011 RESID 19 (C): HA 4.330 4.330 4.723 -0.393 RESID 19 (C): C 180.387 180.387 174.044 6.343 RESID 19 (C): CA 58.601 58.601 57.439 1.162 RESID 19 (C): CB 30.008 30.008 27.894 2.114 RESID 19 (C): H 8.835 8.835 8.801 0.034 RESID 20 (D): N 124.416 124.416 126.544 -2.128 RESID 20 (D): CA 52.976 52.976 54.221 -1.245 RESID 20 (D): CB 42.195 42.195 42.820 -0.625 RESID 20 (D): H 7.847 7.847 8.866 -1.019 RESID 21 (Y): N 121.296 121.296 122.651 -1.355 RESID 21 (Y): HA 4.730 4.730 4.746 -0.016 RESID 21 (Y): C 175.793 175.793 174.591 1.202 RESID 21 (Y): CA 57.200 57.200 55.757 1.443 RESID 21 (Y): CB 43.240 43.240 43.179 0.061 RESID 21 (Y): H 9.070 9.070 8.873 0.197 RESID 22 (K): N 122.820 122.820 121.393 1.427 RESID 22 (K): HA 5.192 5.192 5.249 -0.057 RESID 22 (K): C 175.793 175.793 175.059 0.734 RESID 22 (K): CA 56.258 56.258 55.488 0.770 RESID 22 (K): CB 33.758 33.758 33.640 0.118 RESID 22 (K): H 8.711 8.711 8.561 0.150 RESID 23 (A): N 123.073 123.073 127.195 -4.122 RESID 23 (A): HA 4.730 4.730 4.348 0.382 RESID 23 (A): C 174.515 174.515 175.784 -1.269 RESID 23 (A): CA 51.570 51.570 50.163 1.407 RESID 23 (A): CB 21.628 21.628 22.486 -0.858 RESID 23 (A): H 8.727 8.727 8.851 -0.124 RESID 24 (A): N 122.486 122.486 127.452 -4.966 RESID 24 (A): HA 5.181 5.181 4.731 0.450 RESID 24 (A): C 176.835 176.835 176.239 0.596 RESID 24 (A): CA 51.570 51.570 51.807 -0.237 RESID 24 (A): CB 20.120 20.120 20.095 0.025 RESID 24 (A): H 8.675 8.675 8.930 -0.255 RESID 25 (Y): N 122.698 122.698 125.694 -2.996 RESID 25 (Y): HA 5.010 5.010 4.404 0.606 RESID 25 (Y): CA 54.340 54.340 55.589 -1.249 RESID 25 (Y): CB 39.850 39.850 37.791 2.059 RESID 25 (Y): H 8.270 8.270 8.386 -0.116 RESID 26 (L): N 127.997 127.997 129.227 -1.230 RESID 26 (L): HA 3.920 3.920 4.110 -0.190 RESID 26 (L): C 175.983 175.983 176.738 -0.755 RESID 26 (L): CA 56.726 56.726 56.967 -0.241 RESID 26 (L): CB 41.070 41.070 43.080 -2.010 RESID 26 (L): H 8.700 8.700 8.303 0.397 RESID 27 (G): N 102.901 102.901 101.131 1.770 RESID 27 (G): C 176.219 176.219 171.776 4.443 RESID 27 (G): CA 43.601 43.601 44.881 -1.280 RESID 27 (G): H 5.891 5.891 8.209 -2.318 RESID 28 (S): N 111.551 111.551 114.480 -2.929 RESID 28 (S): HA 5.785 5.785 5.389 0.396 RESID 28 (S): CA 56.258 56.258 57.630 -1.372 RESID 28 (S): CB 65.632 65.632 65.028 0.604 RESID 28 (S): H 7.981 7.981 8.315 -0.334 RESID 29 (M): N 119.493 119.493 124.815 -5.322 RESID 29 (M): HA 4.725 4.725 4.848 -0.123 RESID 29 (M): C 174.143 174.143 174.369 -0.226 RESID 29 (M): CA 54.036 54.036 54.099 -0.063 RESID 29 (M): CB 37.268 37.268 36.501 0.767 RESID 29 (M): H 8.704 8.704 9.024 -0.320 RESID 30 (L): N 128.150 128.150 124.150 4.000 RESID 30 (L): HA 3.785 3.785 4.406 -0.621 RESID 30 (L): C 175.857 175.857 175.456 0.401 RESID 30 (L): CA 56.250 56.250 54.057 2.193 RESID 30 (L): CB 42.660 42.660 41.793 0.867 RESID 30 (L): H 8.630 8.630 8.482 0.148 RESID 31 (I): N 127.723 127.723 126.981 0.742 RESID 31 (I): HA 4.190 4.190 4.156 0.034 RESID 31 (I): C 174.881 174.881 174.766 0.115 RESID 31 (I): CA 57.660 57.660 59.279 -1.619 RESID 31 (I): CB 37.110 37.110 35.629 1.481 RESID 31 (I): H 8.560 8.560 8.425 0.135 RESID 32 (K): HA 4.055 4.055 3.973 0.082 RESID 32 (K): C 176.272 176.272 176.991 -0.719 RESID 32 (K): CA 58.601 58.601 58.727 -0.126 RESID 32 (K): CB 32.820 32.820 33.041 -0.222 RESID 33 (E): N 118.638 118.638 120.171 -1.533 RESID 33 (E): HA 4.388 4.388 4.264 0.124 RESID 33 (E): C 173.962 173.962 175.300 -1.338 RESID 33 (E): CA 54.851 54.851 55.685 -0.834 RESID 33 (E): CB 30.945 30.945 29.287 1.658 RESID 33 (E): H 7.723 7.723 8.238 -0.515 RESID 34 (L): N 126.535 126.535 125.033 1.502 RESID 34 (L): HA 3.945 3.945 4.302 -0.357 RESID 34 (L): C 176.870 176.870 176.851 0.019 RESID 34 (L): CA 54.850 54.850 54.338 0.512 RESID 34 (L): CB 41.720 41.720 42.226 -0.506 RESID 34 (L): H 8.446 8.446 8.360 0.086 RESID 35 (R): N 128.447 128.447 124.327 4.120 RESID 35 (R): HA 4.555 4.555 4.476 0.079 RESID 35 (R): C 176.110 176.110 175.859 0.251 RESID 35 (R): CA 54.851 54.851 54.560 0.291 RESID 35 (R): CB 30.477 30.477 30.171 0.306 RESID 35 (R): H 8.680 8.680 8.605 0.075 RESID 36 (G): N 107.406 107.406 113.522 -6.116 RESID 36 (G): CA 45.906 45.906 45.034 0.872 RESID 36 (G): H 7.182 7.182 8.299 -1.117 RESID 37 (T): HA 4.060 4.060 3.969 0.091 RESID 37 (T): C 176.634 176.634 175.952 0.682 RESID 37 (T): CA 65.632 65.632 63.658 1.974 RESID 37 (T): CB 68.445 68.445 68.435 0.010 RESID 38 (E): N 122.251 122.251 122.288 -0.037 RESID 38 (E): HA 4.126 4.126 3.896 0.230 RESID 38 (E): C 179.981 179.981 178.400 1.581 RESID 38 (E): CA 60.008 60.008 59.638 0.370 RESID 38 (E): CB 29.539 29.539 29.414 0.125 RESID 38 (E): H 8.450 8.450 8.744 -0.294 RESID 39 (S): N 115.966 115.966 113.701 2.265 RESID 39 (S): C 175.991 175.991 176.503 -0.512 RESID 39 (S): CA 62.820 62.820 62.447 0.373 RESID 39 (S): H 7.522 7.522 7.771 -0.249 RESID 40 (T): HA 4.049 4.049 3.925 0.124 RESID 40 (T): C 175.972 175.972 176.780 -0.808 RESID 40 (T): CA 66.101 66.101 65.736 0.365 RESID 40 (T): CB 67.976 67.976 67.795 0.181 RESID 41 (Q): N 120.354 120.354 121.206 -0.852 RESID 41 (Q): HA 3.759 3.759 3.947 -0.188 RESID 41 (Q): C 178.483 178.483 178.194 0.289 RESID 41 (Q): CA 60.476 60.476 59.154 1.322 RESID 41 (Q): CB 28.133 28.133 28.375 -0.242 RESID 41 (Q): H 8.271 8.271 8.519 -0.248 RESID 42 (D): N 120.757 120.757 120.538 0.219 RESID 42 (D): HA 4.359 4.359 4.399 -0.040 RESID 42 (D): C 177.480 177.480 178.042 -0.562 RESID 42 (D): CA 57.664 57.664 57.553 0.111 RESID 42 (D): CB 42.195 42.195 40.995 1.200 RESID 42 (D): H 7.954 7.954 7.968 -0.014 RESID 43 (A): N 120.587 120.587 121.965 -1.378 RESID 43 (A): HA 3.990 3.990 4.179 -0.189 RESID 43 (A): C 179.767 179.767 179.963 -0.196 RESID 43 (A): CA 55.320 55.320 54.736 0.584 RESID 43 (A): CB 19.230 19.230 18.184 1.046 RESID 43 (A): H 7.842 7.842 8.220 -0.378 RESID 44 (C): N 115.428 115.428 118.579 -3.151 RESID 44 (C): HA 3.895 3.895 4.028 -0.133 RESID 44 (C): C 176.076 176.076 176.248 -0.172 RESID 44 (C): CA 64.695 64.695 63.041 1.654 RESID 44 (C): CB 27.664 27.664 27.832 -0.168 RESID 44 (C): H 7.900 7.900 8.468 -0.568 RESID 45 (A): N 120.487 120.487 122.509 -2.022 RESID 45 (A): HA 4.000 4.000 3.985 0.015 RESID 45 (A): C 173.506 173.506 179.063 -5.557 RESID 45 (A): CA 55.320 55.320 55.449 -0.129 RESID 45 (A): CB 17.940 17.940 18.174 -0.234 RESID 45 (A): H 7.250 7.250 8.246 -0.996 RESID 46 (K): N 119.267 119.267 119.249 0.018 RESID 46 (K): HA 3.947 3.947 3.972 -0.025 RESID 46 (K): C 179.561 179.561 178.608 0.953 RESID 46 (K): H 8.102 8.102 8.296 -0.194 RESID 47 (M): N 118.009 118.009 118.016 -0.007 RESID 47 (M): HA 4.214 4.214 4.218 -0.004 RESID 47 (M): C 179.526 179.526 177.886 1.640 RESID 47 (M): CA 57.195 57.195 58.699 -1.504 RESID 47 (M): CB 30.945 30.945 32.793 -1.848 RESID 47 (M): H 8.585 8.585 7.912 0.673 RESID 48 (R): N 119.962 119.962 120.110 -0.148 RESID 48 (R): HA 3.856 3.856 4.064 -0.208 RESID 48 (R): C 178.875 178.875 177.818 1.057 RESID 48 (R): CA 60.945 60.945 59.104 1.841 RESID 48 (R): CB 30.477 30.477 29.849 0.628 RESID 48 (R): H 8.190 8.190 8.465 -0.275 RESID 49 (A): N 120.640 120.640 121.882 -1.242 RESID 49 (A): HA 3.743 3.743 4.365 -0.622 RESID 49 (A): C 180.169 180.169 179.697 0.472 RESID 49 (A): CA 54.851 54.851 53.705 1.146 RESID 49 (A): CB 17.821 17.821 18.992 -1.171 RESID 49 (A): H 7.671 7.671 8.466 -0.795 RESID 50 (N): N 116.063 116.063 118.565 -2.502 RESID 50 (N): HA 4.474 4.474 4.508 -0.034 RESID 50 (N): C 177.084 177.084 177.602 -0.518 RESID 50 (N): CA 55.789 55.789 55.355 0.434 RESID 50 (N): CB 38.914 38.914 38.435 0.479 RESID 50 (N): H 7.893 7.893 8.308 -0.415 RESID 51 (C): N 116.884 116.884 117.814 -0.930 RESID 51 (C): HA 4.306 4.306 4.404 -0.098 RESID 51 (C): C 175.002 175.002 175.201 -0.199 RESID 51 (C): CA 61.414 61.414 60.027 1.387 RESID 51 (C): CB 27.664 27.664 28.323 -0.659 RESID 51 (C): H 7.770 7.770 8.473 -0.703 RESID 52 (Q): N 117.831 117.831 118.690 -0.859 RESID 52 (Q): HA 4.228 4.228 4.184 0.044 RESID 52 (Q): CA 56.726 56.726 57.565 -0.839 RESID 52 (Q): CB 29.070 29.070 28.370 0.700 RESID 52 (Q): H 7.796 7.796 7.818 -0.022 RESID 53 (K): N 118.841 118.841 118.008 0.833 RESID 53 (K): CA 57.195 57.195 57.809 -0.614 RESID 53 (K): CB 33.289 33.289 33.070 0.219 RESID 53 (K): H 7.686 7.686 7.430 0.256 RESID 55 (T): HA 4.304 4.304 3.964 0.340 RESID 55 (T): CA 63.757 63.757 65.454 -1.697 RESID 55 (T): CB 68.914 68.914 68.588 0.326 RESID 56 (E): N 120.861 120.861 118.908 1.953 RESID 56 (E): HA 4.147 4.147 4.183 -0.036 RESID 56 (E): C 177.656 177.656 177.507 0.149 RESID 56 (E): CA 58.133 58.133 58.046 0.087 RESID 56 (E): CB 30.008 30.008 29.329 0.679 RESID 56 (E): H 8.311 8.311 8.553 -0.242 RESID 57 (Q): N 118.397 118.397 119.713 -1.316 RESID 57 (Q): HA 4.142 4.142 4.205 -0.063 RESID 57 (Q): C 177.275 177.275 177.489 -0.214 RESID 57 (Q): CA 57.664 57.664 57.700 -0.036 RESID 57 (Q): CB 29.070 29.070 29.039 0.031 RESID 57 (Q): H 7.899 7.899 8.207 -0.308 RESID 58 (M): N 118.897 118.897 115.672 3.225 RESID 58 (M): HA 4.350 4.350 4.607 -0.257 RESID 58 (M): C 177.172 177.172 176.873 0.299 RESID 58 (M): CA 56.726 56.726 55.581 1.145 RESID 58 (M): CB 32.196 32.196 33.772 -1.576 RESID 58 (M): H 8.036 8.036 8.479 -0.443 RESID 59 (K): N 119.779 119.779 120.510 -0.731 RESID 59 (K): HA 4.231 4.231 3.893 0.338 RESID 59 (K): C 176.676 176.676 175.222 1.454 RESID 59 (K): CA 57.195 57.195 57.587 -0.392 RESID 59 (K): CB 32.820 32.820 30.569 2.251 RESID 59 (K): H 7.901 7.901 7.558 0.343 RESID 60 (K): N 119.993 119.993 117.214 2.779 RESID 60 (K): HA 4.335 4.335 4.294 0.041 RESID 60 (K): C 176.336 176.336 173.987 2.349 RESID 60 (K): CA 56.258 56.258 55.987 0.271 RESID 60 (K): CB 32.820 32.820 33.957 -1.137 RESID 60 (K): H 7.877 7.877 7.675 0.202 RESID 61 (V): N 122.649 122.649 122.813 -0.164 RESID 61 (V): HA 4.380 4.380 4.477 -0.097 RESID 61 (V): C 174.210 174.210 173.625 0.585 RESID 61 (V): CA 60.000 60.000 58.706 1.294 RESID 61 (V): CB 32.350 32.350 33.551 -1.201 RESID 61 (V): H 7.708 7.708 8.108 -0.400 RESID 62 (P): HA 4.663 4.663 4.640 0.023 RESID 62 (P): C 176.656 176.656 176.065 0.591 RESID 62 (P): CA 62.820 62.820 62.543 0.277 RESID 62 (P): CB 31.883 31.883 32.831 -0.948 RESID 63 (T): N 117.155 117.155 117.099 0.056 RESID 63 (T): HA 4.830 4.830 4.683 0.147 RESID 63 (T): C 174.682 174.682 173.401 1.281 RESID 63 (T): CA 62.820 62.820 62.414 0.406 RESID 63 (T): CB 69.382 69.382 70.193 -0.811 RESID 63 (T): H 8.303 8.303 8.585 -0.282 RESID 64 (I): N 121.004 121.004 124.650 -3.646 RESID 64 (I): CA 58.600 58.600 58.116 0.484 RESID 64 (I): CB 42.690 42.690 41.667 1.023 RESID 64 (I): H 9.348 9.348 8.917 0.431 RESID 65 (I): HA 4.740 4.740 4.820 -0.080 RESID 65 (I): C 175.378 175.378 175.184 0.194 RESID 65 (I): CA 60.080 60.080 60.291 -0.211 RESID 65 (I): CB 38.750 38.750 38.084 0.666 RESID 66 (L): N 110.343 110.343 129.463 -19.120 RESID 66 (L): HA 4.850 4.850 4.866 -0.016 RESID 66 (L): C 174.982 174.982 175.769 -0.787 RESID 66 (L): CA 53.910 53.910 54.277 -0.367 RESID 66 (L): CB 44.230 44.230 42.550 1.681 RESID 66 (L): H 9.610 9.610 9.223 0.387 RESID 67 (S): N 120.990 120.990 120.056 0.934 RESID 67 (S): HA 5.405 5.405 4.945 0.460 RESID 67 (S): C 174.405 174.405 173.373 1.032 RESID 67 (S): CA 57.195 57.195 56.812 0.383 RESID 67 (S): CB 64.695 64.695 63.822 0.873 RESID 67 (S): H 9.260 9.260 8.889 0.371 RESID 68 (V): N 128.176 128.176 126.007 2.169 RESID 68 (V): HA 4.493 4.493 4.275 0.218 RESID 68 (V): C 173.891 173.891 173.732 0.159 RESID 68 (V): CA 62.350 62.350 60.926 1.424 RESID 68 (V): CB 33.750 33.750 33.133 0.618 RESID 68 (V): H 9.225 9.225 8.723 0.502 RESID 69 (S): N 121.697 121.697 124.525 -2.828 RESID 69 (S): HA 4.837 4.837 5.128 -0.291 RESID 69 (S): C 173.188 173.188 174.748 -1.560 RESID 69 (S): CA 57.195 57.195 56.712 0.484 RESID 69 (S): CB 67.976 67.976 66.089 1.887 RESID 69 (S): H 8.869 8.869 8.801 0.068 RESID 70 (A): N 118.689 118.689 125.880 -7.191 RESID 70 (A): HA 4.150 4.150 4.225 -0.075 RESID 70 (A): C 176.714 176.714 177.080 -0.366 RESID 70 (A): CA 53.910 53.910 54.443 -0.533 RESID 70 (A): CB 18.600 18.600 19.206 -0.606 RESID 70 (A): H 8.810 8.810 8.630 0.180 RESID 71 (K): N 112.633 112.633 113.903 -1.270 RESID 71 (K): HA 4.275 4.275 4.451 -0.176 RESID 71 (K): C 177.033 177.033 175.579 1.454 RESID 71 (K): CA 57.195 57.195 55.306 1.889 RESID 71 (K): CB 33.289 33.289 32.573 0.716 RESID 71 (K): H 7.830 7.830 8.031 -0.201 RESID 72 (G): N 108.432 108.432 108.213 0.219 RESID 72 (G): CA 45.476 45.476 45.217 0.259 RESID 72 (G): H 7.685 7.685 7.865 -0.180 RESID 73 (V): N 120.414 120.414 119.944 0.470 RESID 73 (V): HA 5.000 5.000 4.892 0.108 RESID 73 (V): CA 60.470 60.470 60.193 0.277 RESID 73 (V): CB 35.630 35.630 35.333 0.298 RESID 73 (V): H 8.620 8.620 8.168 0.452 RESID 74 (K): N 125.257 125.257 128.214 -2.957 RESID 74 (K): HA 5.016 5.016 4.629 0.387 RESID 74 (K): CA 54.383 54.383 53.775 0.608 RESID 74 (K): CB 36.570 36.570 35.134 1.436 RESID 74 (K): H 8.783 8.783 8.706 0.077 RESID 75 (F): N 119.414 119.414 119.003 0.411 RESID 75 (F): HA 5.700 5.700 5.440 0.260 RESID 75 (F): CA 53.920 53.920 56.522 -2.602 RESID 75 (F): CB 40.610 40.610 41.493 -0.883 RESID 75 (F): H 8.432 8.432 8.804 -0.372 RESID 76 (I): N 121.430 121.430 120.871 0.559 RESID 76 (I): HA 4.840 4.840 4.778 0.062 RESID 76 (I): C 175.249 175.249 174.101 1.148 RESID 76 (I): CA 59.070 59.070 59.760 -0.690 RESID 76 (I): CB 41.220 41.220 41.997 -0.777 RESID 76 (I): H 8.960 8.960 8.357 0.603 RESID 77 (D): N 125.744 125.744 122.920 2.824 RESID 77 (D): HA 4.563 4.563 4.934 -0.371 RESID 77 (D): C 177.569 177.569 175.716 1.853 RESID 77 (D): CA 55.789 55.789 52.558 3.231 RESID 77 (D): CB 43.601 43.601 43.304 0.297 RESID 77 (D): H 8.750 8.750 8.707 0.043 RESID 78 (A): N 128.632 128.632 128.679 -0.047 RESID 78 (A): HA 3.970 3.970 4.293 -0.323 RESID 78 (A): C 178.052 178.052 178.192 -0.140 RESID 78 (A): CA 54.830 54.830 54.142 0.688 RESID 78 (A): CB 18.793 18.793 18.564 0.229 RESID 78 (A): H 8.700 8.700 8.789 -0.089 RESID 79 (T): N 113.087 113.087 114.395 -1.308 RESID 79 (T): HA 4.194 4.194 4.290 -0.096 RESID 79 (T): C 175.587 175.587 175.788 -0.201 RESID 79 (T): CA 64.695 64.695 64.597 0.099 RESID 79 (T): CB 69.382 69.382 69.316 0.067 RESID 79 (T): H 8.779 8.779 8.543 0.236 RESID 80 (N): N 118.434 118.434 117.063 1.371 RESID 80 (N): HA 4.737 4.737 4.716 0.021 RESID 80 (N): CA 53.445 53.445 52.881 0.564 RESID 80 (N): CB 39.383 39.383 39.633 -0.250 RESID 80 (N): H 8.584 8.584 8.227 0.357 RESID 81 (K): N 112.429 112.429 114.773 -2.344 RESID 81 (K): C 174.909 174.909 175.509 -0.600 RESID 81 (K): CA 57.664 57.664 57.603 0.061 RESID 81 (K): CB 28.602 28.602 29.887 -1.285 RESID 81 (K): H 7.966 7.966 8.412 -0.446 RESID 82 (N): N 116.806 116.806 116.472 0.334 RESID 82 (N): HA 4.590 4.590 4.794 -0.204 RESID 82 (N): C 174.999 174.999 173.877 1.122 RESID 82 (N): CA 52.976 52.976 51.793 1.183 RESID 82 (N): CB 38.445 38.445 40.267 -1.823 RESID 82 (N): H 8.455 8.455 7.780 0.675 RESID 83 (I): N 122.447 122.447 119.825 2.622 RESID 83 (I): HA 4.030 4.030 4.334 -0.304 RESID 83 (I): C 176.572 176.572 175.277 1.295 RESID 83 (I): CA 62.350 62.350 60.709 1.641 RESID 83 (I): CB 37.970 37.970 37.382 0.588 RESID 83 (I): H 8.650 8.650 8.467 0.183 RESID 84 (I): N 129.339 129.339 124.601 4.738 RESID 84 (I): HA 3.920 3.920 3.913 0.007 RESID 84 (I): C 175.873 175.873 175.853 0.020 RESID 84 (I): CA 62.810 62.810 60.756 2.054 RESID 84 (I): CB 38.840 38.840 37.331 1.509 RESID 84 (I): H 8.930 8.930 8.518 0.412 RESID 85 (A): N 118.867 118.867 118.449 0.418 RESID 85 (A): C 174.100 174.100 174.736 -0.636 RESID 85 (A): CA 51.570 51.570 52.355 -0.785 RESID 85 (A): H 7.048 7.048 8.077 -1.029 RESID 87 (H): HA 5.154 5.154 4.988 0.166 RESID 87 (H): C 174.986 174.986 174.116 0.870 RESID 87 (H): CB 34.350 34.350 32.193 2.157 RESID 88 (E): N 125.372 125.372 119.915 5.457 RESID 88 (E): HA 4.521 4.521 4.232 0.289 RESID 88 (E): C 179.047 179.047 178.086 0.961 RESID 88 (E): CA 56.726 56.726 57.367 -0.641 RESID 88 (E): CB 30.477 30.477 30.335 0.142 RESID 88 (E): H 9.106 9.106 8.841 0.265 RESID 89 (I): N 124.132 124.132 124.225 -0.093 RESID 89 (I): HA 4.019 4.019 3.868 0.151 RESID 89 (I): C 176.095 176.095 177.486 -1.391 RESID 89 (I): CA 62.351 62.351 64.847 -2.496 RESID 89 (I): CB 38.914 38.914 38.410 0.504 RESID 89 (I): H 8.055 8.055 8.969 -0.914 RESID 90 (R): N 116.949 116.949 116.571 0.378 RESID 90 (R): HA 4.338 4.338 4.194 0.144 RESID 90 (R): C 176.578 176.578 176.278 0.300 RESID 90 (R): CA 57.664 57.664 58.345 -0.681 RESID 90 (R): CB 29.070 29.070 29.215 -0.145 RESID 90 (R): H 8.045 8.045 8.677 -0.632 RESID 91 (N): N 116.320 116.320 117.043 -0.723 RESID 91 (N): HA 5.153 5.153 4.633 0.520 RESID 91 (N): C 174.595 174.595 175.523 -0.928 RESID 91 (N): CA 52.508 52.508 54.155 -1.647 RESID 91 (N): CB 39.852 39.852 40.002 -0.150 RESID 91 (N): H 8.067 8.067 7.689 0.378 RESID 92 (I): N 122.441 122.441 122.118 0.323 RESID 92 (I): HA 5.073 5.073 3.877 1.196 RESID 92 (I): C 175.229 175.229 176.223 -0.994 RESID 92 (I): CA 61.880 61.880 62.674 -0.794 RESID 92 (I): CB 39.850 39.850 37.512 2.338 RESID 92 (I): H 7.483 7.483 7.624 -0.141 RESID 93 (S): N 120.329 120.329 123.344 -3.015 RESID 93 (S): HA 4.684 4.684 4.135 0.549 RESID 93 (S): C 180.744 180.744 174.413 6.331 RESID 93 (S): CA 57.664 57.664 61.055 -3.391 RESID 93 (S): CB 66.570 66.570 63.627 2.943 RESID 93 (S): H 9.545 9.545 8.442 1.103 RESID 94 (C): N 110.900 110.900 115.320 -4.420 RESID 94 (C): HA 3.812 3.812 4.646 -0.834 RESID 94 (C): C 173.973 173.973 172.801 1.172 RESID 94 (C): CA 59.539 59.539 58.094 1.445 RESID 94 (C): CB 26.258 26.258 30.593 -4.335 RESID 94 (C): H 8.858 8.858 8.095 0.763 RESID 95 (A): N 121.379 121.379 123.061 -1.682 RESID 95 (A): HA 4.430 4.430 4.547 -0.117 RESID 95 (A): C 178.098 178.098 174.961 3.137 RESID 95 (A): CA 52.650 52.650 51.949 0.701 RESID 95 (A): CB 19.300 19.300 22.031 -2.731 RESID 95 (A): H 8.360 8.360 8.319 0.041 RESID 96 (A): N 122.576 122.576 122.123 0.453 RESID 96 (A): HA 4.680 4.680 4.681 -0.001 RESID 96 (A): C 175.716 175.716 174.655 1.061 RESID 96 (A): CA 52.440 52.440 51.906 0.534 RESID 96 (A): CB 22.700 22.700 21.901 0.799 RESID 96 (A): H 9.080 9.080 8.609 0.471 RESID 97 (Q): N 116.903 116.903 119.979 -3.076 RESID 97 (Q): HA 4.930 4.930 4.749 0.181 RESID 97 (Q): C 175.270 175.270 174.361 0.909 RESID 97 (Q): CA 54.851 54.851 53.600 1.251 RESID 97 (Q): CB 33.758 33.758 31.791 1.967 RESID 97 (Q): H 8.369 8.369 8.418 -0.049 RESID 98 (D): N 124.971 124.971 121.833 3.138 RESID 98 (D): C 175.217 175.217 175.757 -0.540 RESID 98 (D): CA 52.039 52.039 52.565 -0.526 RESID 98 (D): CB 42.195 42.195 41.553 0.642 RESID 98 (D): H 8.395 8.395 8.297 0.098 RESID 99 (P): HA 4.234 4.234 4.365 -0.131 RESID 99 (P): C 178.433 178.433 177.721 0.712 RESID 99 (P): CA 64.695 64.695 64.764 -0.069 RESID 99 (P): CB 32.352 32.352 32.109 0.243 RESID 100 (E): N 116.223 116.223 118.468 -2.245 RESID 100 (E): HA 4.220 4.220 4.156 0.064 RESID 100 (E): C 176.678 176.678 176.208 0.470 RESID 100 (E): CA 56.726 56.726 58.335 -1.609 RESID 100 (E): CB 30.945 30.945 28.831 2.114 RESID 100 (E): H 8.643 8.643 8.779 -0.136 RESID 101 (D): N 119.053 119.053 119.420 -0.367 RESID 101 (D): HA 4.543 4.543 4.849 -0.306 RESID 101 (D): C 174.771 174.771 176.155 -1.384 RESID 101 (D): CA 53.914 53.914 53.362 0.552 RESID 101 (D): CB 40.789 40.789 40.647 0.142 RESID 101 (D): H 7.597 7.597 8.228 -0.631 RESID 102 (L): N 123.986 123.986 121.390 2.596 RESID 102 (L): HA 4.390 4.390 4.310 0.080 RESID 102 (L): C 177.141 177.141 177.730 -0.589 RESID 102 (L): CA 57.660 57.660 57.222 0.438 RESID 102 (L): CB 42.660 42.660 42.017 0.643 RESID 102 (L): H 8.534 8.534 7.483 1.051 RESID 103 (S): N 112.339 112.339 113.591 -1.252 RESID 103 (S): HA 4.290 4.290 4.457 -0.167 RESID 103 (S): C 174.106 174.106 175.024 -0.918 RESID 103 (S): CA 60.945 60.945 60.970 -0.025 RESID 103 (S): CB 63.757 63.757 63.406 0.352 RESID 103 (S): H 7.867 7.867 8.244 -0.377 RESID 104 (T): N 123.070 123.070 114.143 8.927 RESID 104 (T): HA 5.373 5.373 4.442 0.931 RESID 104 (T): C 180.693 180.693 172.454 8.239 RESID 104 (T): CA 63.289 63.289 61.805 1.484 RESID 104 (T): CB 69.382 69.382 70.395 -1.014 RESID 104 (T): H 8.830 8.830 8.151 0.679 RESID 105 (F): N 122.582 122.582 121.432 1.150 RESID 105 (F): HA 5.470 5.470 4.936 0.534 RESID 105 (F): C 179.211 179.211 172.161 7.050 RESID 105 (F): CA 55.320 55.320 55.962 -0.643 RESID 105 (F): CB 41.790 41.790 41.868 -0.078 RESID 105 (F): H 9.170 9.170 8.452 0.718 RESID 106 (A): N 119.567 119.567 122.061 -2.494 RESID 106 (A): C 175.603 175.603 175.116 0.487 RESID 106 (A): H 8.770 8.770 9.076 -0.306 RESID 107 (Y): N 109.933 109.933 118.689 -8.756 RESID 107 (Y): HA 4.920 4.920 5.298 -0.378 RESID 107 (Y): C 180.426 180.426 172.903 7.523 RESID 107 (Y): CA 57.080 57.080 54.755 2.325 RESID 107 (Y): CB 40.789 40.789 41.322 -0.533 RESID 107 (Y): H 7.950 7.950 8.654 -0.704 RESID 108 (I): N 120.613 120.613 118.004 2.609 RESID 108 (I): HA 5.370 5.370 4.547 0.823 RESID 108 (I): C 176.212 176.212 175.687 0.525 RESID 108 (I): CA 59.540 59.540 58.768 0.772 RESID 108 (I): CB 39.380 39.380 38.141 1.240 RESID 108 (I): H 8.869 8.869 8.641 0.228 RESID 109 (T): N 116.505 116.505 114.498 2.007 RESID 109 (T): HA 5.669 5.669 4.573 1.096 RESID 109 (T): C 173.505 173.505 172.563 0.942 RESID 109 (T): CA 59.070 59.070 60.425 -1.355 RESID 109 (T): H 9.489 9.489 8.193 1.296 RESID 110 (K): N 122.960 122.960 121.430 1.530 RESID 110 (K): HA 4.460 4.460 4.482 -0.022 RESID 110 (K): C 175.937 175.937 175.902 0.035 RESID 110 (K): CA 55.789 55.789 55.634 0.155 RESID 110 (K): CB 34.227 34.227 33.264 0.963 RESID 110 (K): H 7.831 7.831 7.915 -0.084 RESID 111 (D): N 127.409 127.409 123.762 3.647 RESID 111 (D): HA 4.781 4.781 4.901 -0.120 RESID 111 (D): C 176.396 176.396 177.288 -0.892 RESID 111 (D): CA 53.914 53.914 52.426 1.488 RESID 111 (D): CB 43.133 43.133 42.533 0.600 RESID 111 (D): H 8.769 8.769 8.091 0.678 RESID 112 (L): N 125.913 125.913 124.773 1.140 RESID 112 (L): HA 4.150 4.150 3.964 0.186 RESID 112 (L): C 178.553 178.553 178.398 0.155 RESID 112 (L): CA 57.190 57.190 57.591 -0.401 RESID 112 (L): CB 41.790 41.790 41.911 -0.121 RESID 112 (L): H 8.593 8.593 8.709 -0.116 RESID 113 (K): N 117.189 117.189 118.710 -1.521 RESID 113 (K): HA 4.262 4.262 4.079 0.183 RESID 113 (K): C 177.180 177.180 176.493 0.687 RESID 113 (K): CA 58.133 58.133 58.731 -0.598 RESID 113 (K): CB 32.820 32.820 32.853 -0.033 RESID 113 (K): H 8.207 8.207 7.780 0.427 RESID 114 (S): N 112.492 112.492 109.671 2.821 RESID 114 (S): CA 58.601 58.601 57.392 1.209 RESID 114 (S): CB 65.164 65.164 65.253 -0.089 RESID 114 (S): H 7.755 7.755 7.946 -0.191 RESID 115 (N): HA 4.389 4.389 4.704 -0.315 RESID 115 (N): C 174.203 174.203 175.482 -1.279 RESID 115 (N): CA 54.383 54.383 53.083 1.300 RESID 115 (N): CB 37.977 37.977 38.344 -0.367 RESID 116 (H): N 116.822 116.822 118.562 -1.740 RESID 116 (H): HA 4.930 4.930 4.250 0.680 RESID 116 (H): C 173.898 173.898 175.415 -1.517 RESID 116 (H): CA 54.910 54.910 55.657 -0.747 RESID 116 (H): CB 32.650 32.650 30.579 2.071 RESID 116 (H): H 7.690 7.690 7.884 -0.194 RESID 117 (H): N 118.253 118.253 119.933 -1.680 RESID 117 (H): HA 5.320 5.320 4.537 0.783 RESID 117 (H): C 173.695 173.695 173.535 0.160 RESID 117 (H): CA 56.350 56.350 55.416 0.934 RESID 117 (H): CB 32.350 32.350 28.814 3.536 RESID 117 (H): H 8.340 8.340 8.392 -0.052 RESID 118 (Y): N 118.301 118.301 123.148 -4.847 RESID 118 (Y): HA 5.010 5.010 4.795 0.215 RESID 118 (Y): C 173.530 173.530 174.651 -1.121 RESID 118 (Y): CA 56.730 56.730 57.450 -0.720 RESID 118 (Y): CB 43.240 43.240 40.393 2.847 RESID 118 (Y): H 9.080 9.080 8.135 0.945 RESID 119 (C): N 121.015 121.015 121.622 -0.607 RESID 119 (C): HA 5.063 5.063 4.836 0.227 RESID 119 (C): C 180.664 180.664 173.671 6.993 RESID 119 (C): CA 56.726 56.726 56.197 0.529 RESID 119 (C): CB 29.539 29.539 29.907 -0.368 RESID 119 (C): H 9.120 9.120 9.306 -0.186 RESID 120 (H): N 110.134 110.134 124.420 -14.286 RESID 120 (H): HA 4.699 4.699 4.855 -0.156 RESID 120 (H): C 180.776 180.776 173.590 7.186 RESID 120 (H): CA 55.320 55.320 53.522 1.798 RESID 120 (H): CB 32.352 32.352 30.745 1.607 RESID 120 (H): H 8.482 8.482 8.448 0.034 RESID 121 (V): N 120.855 120.855 123.791 -2.936 RESID 121 (V): HA 4.350 4.350 4.103 0.247 RESID 121 (V): C 173.419 173.419 173.441 -0.022 RESID 121 (V): CA 61.410 61.410 60.640 0.770 RESID 121 (V): CB 33.280 33.280 32.855 0.425 RESID 121 (V): H 7.929 7.929 8.631 -0.702 RESID 122 (F): N 124.384 124.384 128.566 -4.182 RESID 122 (F): HA 5.420 5.420 5.205 0.215 RESID 122 (F): C 174.876 174.876 174.520 0.356 RESID 122 (F): CA 55.320 55.320 54.357 0.963 RESID 122 (F): CB 44.540 44.540 42.581 1.959 RESID 122 (F): H 8.910 8.910 9.119 -0.209 RESID 123 (T): N 112.451 112.451 114.103 -1.652 RESID 123 (T): HA 5.147 5.147 4.701 0.446 RESID 123 (T): C 174.096 174.096 172.629 1.467 RESID 123 (T): CA 61.843 61.843 59.482 2.361 RESID 123 (T): CB 71.218 71.218 71.326 -0.108 RESID 123 (T): H 8.668 8.668 8.949 -0.281 RESID 124 (A): N 128.922 128.922 126.552 2.370 RESID 124 (A): HA 4.720 4.720 4.494 0.226 RESID 124 (A): C 177.168 177.168 177.800 -0.632 RESID 124 (A): CA 50.890 50.890 49.856 1.034 RESID 124 (A): CB 21.100 21.100 21.448 -0.348 RESID 124 (A): H 9.180 9.180 8.592 0.588 RESID 125 (F): N 115.427 115.427 116.750 -1.323 RESID 125 (F): HA 4.290 4.290 4.587 -0.297 RESID 125 (F): C 174.703 174.703 175.786 -1.083 RESID 125 (F): CA 60.470 60.470 57.553 2.917 RESID 125 (F): CB 38.060 38.060 39.032 -0.973 RESID 125 (F): H 8.560 8.560 8.500 0.060 RESID 126 (D): N 115.745 115.745 118.956 -3.211 RESID 126 (D): HA 4.843 4.843 4.874 -0.031 RESID 126 (D): C 176.532 176.532 176.570 -0.038 RESID 126 (D): CA 53.445 53.445 53.158 0.287 RESID 126 (D): CB 44.070 44.070 43.097 0.973 RESID 126 (D): H 7.417 7.417 7.581 -0.164 RESID 127 (V): N 121.923 121.923 122.203 -0.280 RESID 127 (V): HA 3.590 3.590 3.774 -0.184 RESID 127 (V): C 176.863 176.863 177.643 -0.780 RESID 127 (V): CA 65.630 65.630 66.483 -0.853 RESID 127 (V): CB 31.830 31.830 32.036 -0.206 RESID 127 (V): H 8.508 8.508 8.704 -0.196 RESID 128 (N): N 118.851 118.851 118.657 0.194 RESID 128 (N): HA 4.476 4.476 4.585 -0.109 RESID 128 (N): C 178.251 178.251 177.685 0.566 RESID 128 (N): CA 56.258 56.258 55.980 0.278 RESID 128 (N): CB 37.977 37.977 38.144 -0.167 RESID 128 (N): H 8.207 8.207 8.445 -0.238 RESID 129 (L): N 122.549 122.549 120.290 2.259 RESID 129 (L): HA 4.210 4.210 4.222 -0.012 RESID 129 (L): C 178.003 178.003 178.659 -0.656 RESID 129 (L): CA 57.190 57.190 58.024 -0.834 RESID 129 (L): CB 41.790 41.790 41.134 0.656 RESID 129 (L): H 8.223 8.223 8.088 0.135 RESID 130 (A): N 120.036 120.036 121.958 -1.922 RESID 130 (A): HA 3.310 3.310 4.181 -0.871 RESID 130 (A): C 178.172 178.172 179.262 -1.090 RESID 130 (A): CA 55.780 55.780 55.394 0.386 RESID 130 (A): CB 19.070 19.070 18.518 0.552 RESID 130 (A): H 7.360 7.360 8.151 -0.791 RESID 131 (A): N 116.989 116.989 119.702 -2.713 RESID 131 (A): HA 3.710 3.710 3.962 -0.252 RESID 131 (A): C 180.163 180.163 179.511 0.652 RESID 131 (A): CA 55.780 55.780 54.647 1.133 RESID 131 (A): CB 17.830 17.830 18.123 -0.293 RESID 131 (A): H 7.360 7.360 8.642 -1.282 RESID 132 (E): N 119.462 119.462 120.323 -0.861 RESID 132 (E): HA 3.888 3.888 4.061 -0.173 RESID 132 (E): C 179.243 179.243 178.610 0.633 RESID 132 (E): CA 59.539 59.539 59.366 0.173 RESID 132 (E): CB 29.539 29.539 29.933 -0.394 RESID 132 (E): H 7.673 7.673 8.273 -0.600 RESID 133 (I): N 123.218 123.218 120.004 3.214 RESID 133 (I): HA 2.780 2.780 3.204 -0.424 RESID 133 (I): C 177.421 177.421 177.733 -0.312 RESID 133 (I): CA 66.490 66.490 65.347 1.143 RESID 133 (I): CB 36.650 36.650 37.719 -1.069 RESID 133 (I): H 8.154 8.154 7.980 0.174 RESID 134 (I): N 118.244 118.244 119.104 -0.860 RESID 134 (I): HA 3.540 3.540 3.327 0.213 RESID 134 (I): C 179.385 179.385 177.817 1.568 RESID 134 (I): CA 63.280 63.280 64.637 -1.357 RESID 134 (I): CB 36.100 36.100 36.626 -0.526 RESID 134 (I): H 7.376 7.376 7.832 -0.456 RESID 135 (L): N 123.061 123.061 121.317 1.744 RESID 135 (L): HA 4.190 4.190 3.869 0.321 RESID 135 (L): C 179.858 179.858 179.122 0.736 RESID 135 (L): CA 58.190 58.190 58.860 -0.670 RESID 135 (L): CB 41.860 41.860 41.070 0.790 RESID 135 (L): H 8.036 8.036 8.012 0.024 RESID 136 (T): N 119.647 119.647 114.999 4.648 RESID 136 (T): HA 3.725 3.725 3.977 -0.252 RESID 136 (T): C 176.088 176.088 177.030 -0.942 RESID 136 (T): CA 58.601 58.601 66.216 -7.615 RESID 136 (T): CB 67.976 67.976 68.376 -0.400 RESID 136 (T): H 8.508 8.508 8.250 0.258 RESID 137 (L): N 123.182 123.182 122.185 0.997 RESID 137 (L): HA 3.740 3.740 3.886 -0.146 RESID 137 (L): C 178.341 178.341 178.539 -0.198 RESID 137 (L): CA 58.260 58.260 58.114 0.145 RESID 137 (L): CB 41.550 41.550 41.457 0.093 RESID 137 (L): H 8.520 8.520 8.297 0.223 RESID 138 (G): N 105.266 105.266 105.809 -0.543 RESID 138 (G): C 176.973 176.973 176.123 0.850 RESID 138 (G): CA 47.351 47.351 47.256 0.095 RESID 138 (G): H 7.858 7.858 8.117 -0.259 RESID 139 (Q): N 123.485 123.485 122.459 1.026 RESID 139 (Q): C 177.891 177.891 177.981 -0.090 RESID 139 (Q): CA 58.601 58.601 58.948 -0.347 RESID 139 (Q): CB 28.133 28.133 28.656 -0.523 RESID 139 (Q): H 8.195 8.195 8.519 -0.324 RESID 140 (A): N 122.754 122.754 122.364 0.390 RESID 140 (A): HA 3.709 3.709 3.999 -0.290 RESID 140 (A): C 178.987 178.987 179.309 -0.322 RESID 140 (A): CA 55.780 55.780 55.297 0.483 RESID 140 (A): CB 17.410 17.410 18.225 -0.815 RESID 140 (A): H 8.530 8.530 8.207 0.323 RESID 141 (F): N 116.275 116.275 119.463 -3.188 RESID 141 (F): HA 4.090 4.090 4.241 -0.151 RESID 141 (F): C 178.129 178.129 177.238 0.891 RESID 141 (F): CA 61.240 61.240 59.779 1.461 RESID 141 (F): CB 39.383 39.383 38.832 0.551 RESID 141 (F): H 7.920 7.920 8.215 -0.295 RESID 142 (E): N 119.967 119.967 120.098 -0.131 RESID 142 (E): HA 4.227 4.227 3.234 0.993 RESID 142 (E): C 179.250 179.250 178.255 0.995 RESID 142 (E): CA 59.539 59.539 58.172 1.367 RESID 142 (E): CB 29.539 29.539 29.620 -0.081 RESID 142 (E): H 7.713 7.713 7.796 -0.083 RESID 143 (V): N 120.189 120.189 118.756 1.433 RESID 143 (V): HA 3.683 3.683 3.682 0.001 RESID 143 (V): C 178.066 178.066 176.183 1.883 RESID 143 (V): CA 66.570 66.570 64.392 2.178 RESID 143 (V): CB 31.883 31.883 32.348 -0.465 RESID 143 (V): H 8.608 8.608 8.012 0.596 RESID 144 (A): N 121.753 121.753 119.080 2.673 RESID 144 (A): HA 4.000 4.000 4.145 -0.145 RESID 144 (A): C 180.776 180.776 177.691 3.085 RESID 144 (A): CA 55.780 55.780 52.818 2.962 RESID 144 (A): CB 18.770 18.770 16.790 1.980 RESID 144 (A): H 8.399 8.399 7.968 0.431 RESID 145 (Y): N 119.962 119.962 119.244 0.718 RESID 145 (Y): HA 4.190 4.190 4.108 0.082 RESID 145 (Y): C 177.645 177.645 177.072 0.573 RESID 145 (Y): CA 60.880 60.880 60.916 -0.036 RESID 145 (Y): CB 37.980 37.980 38.663 -0.683 RESID 145 (Y): H 8.190 8.190 8.605 -0.415 N HA C CA CB H RESID 15 (I): ----- 0.008 0.693 0.663 1.493 ----- RESID 16 (A): 0.346 0.153 1.253 1.841 1.771 0.302 RESID 17 (Q): 5.597 0.753 -0.450 -1.394 5.127 -0.625 RESID 18 (S): -1.979 -0.682 -0.580 1.048 -0.746 -0.028 RESID 19 (C): -6.011 -0.393 6.343 1.162 2.114 0.034 RESID 20 (D): -2.128 ----- ----- -1.245 -0.625 -1.019 RESID 21 (Y): -1.355 -0.016 1.202 1.443 0.061 0.197 RESID 22 (K): 1.427 -0.057 0.734 0.770 0.118 0.150 RESID 23 (A): -4.122 0.382 -1.269 1.407 -0.858 -0.124 RESID 24 (A): -4.966 0.450 0.596 -0.237 0.025 -0.255 RESID 25 (Y): -2.996 0.606 ----- -1.249 2.059 -0.116 RESID 26 (L): -1.230 -0.190 -0.755 -0.241 -2.010 0.397 RESID 27 (G): 1.770 ----- 4.443 -1.280 ----- -2.318 RESID 28 (S): -2.929 0.396 ----- -1.372 0.604 -0.334 RESID 29 (M): -5.322 -0.123 -0.226 -0.063 0.767 -0.320 RESID 30 (L): 4.000 -0.621 0.401 2.193 0.867 0.148 RESID 31 (I): 0.742 0.034 0.115 -1.619 1.481 0.135 RESID 32 (K): ----- 0.082 -0.719 -0.126 -0.222 ----- RESID 33 (E): -1.533 0.124 -1.338 -0.834 1.658 -0.515 RESID 34 (L): 1.502 -0.357 0.019 0.512 -0.506 0.086 RESID 35 (R): 4.120 0.079 0.251 0.291 0.306 0.075 RESID 36 (G): -6.116 ----- ----- 0.872 ----- -1.117 RESID 37 (T): ----- 0.091 0.682 1.974 0.010 ----- RESID 38 (E): -0.037 0.230 1.581 0.370 0.125 -0.294 RESID 39 (S): 2.265 ----- -0.512 0.373 ----- -0.249 RESID 40 (T): ----- 0.124 -0.808 0.365 0.181 ----- RESID 41 (Q): -0.852 -0.188 0.289 1.322 -0.242 -0.248 RESID 42 (D): 0.219 -0.040 -0.562 0.111 1.200 -0.014 RESID 43 (A): -1.378 -0.189 -0.196 0.584 1.046 -0.378 RESID 44 (C): -3.151 -0.133 -0.172 1.654 -0.168 -0.568 RESID 45 (A): -2.022 0.015 -5.557 -0.129 -0.234 -0.996 RESID 46 (K): 0.018 -0.025 0.953 ----- ----- -0.194 RESID 47 (M): -0.007 -0.004 1.640 -1.504 -1.848 0.673 RESID 48 (R): -0.148 -0.208 1.057 1.841 0.628 -0.275 RESID 49 (A): -1.242 -0.622 0.472 1.146 -1.171 -0.795 RESID 50 (N): -2.502 -0.034 -0.518 0.434 0.479 -0.415 RESID 51 (C): -0.930 -0.098 -0.199 1.387 -0.659 -0.703 RESID 52 (Q): -0.859 0.044 ----- -0.839 0.700 -0.022 RESID 53 (K): 0.833 ----- ----- -0.614 0.219 0.256 RESID 55 (T): ----- 0.340 ----- -1.697 0.326 ----- RESID 56 (E): 1.953 -0.036 0.149 0.087 0.679 -0.242 RESID 57 (Q): -1.316 -0.063 -0.214 -0.036 0.031 -0.308 RESID 58 (M): 3.225 -0.257 0.299 1.145 -1.576 -0.443 RESID 59 (K): -0.731 0.338 1.454 -0.392 2.251 0.343 RESID 60 (K): 2.779 0.041 2.349 0.271 -1.137 0.202 RESID 61 (V): -0.164 -0.097 0.585 1.294 -1.201 -0.400 RESID 62 (P): ----- 0.023 0.591 0.277 -0.948 ----- RESID 63 (T): 0.056 0.147 1.281 0.406 -0.811 -0.282 RESID 64 (I): -3.646 ----- ----- 0.484 1.023 0.431 RESID 65 (I): ----- -0.080 0.194 -0.211 0.666 ----- RESID 66 (L): -19.120 -0.016 -0.787 -0.367 1.681 0.387 RESID 67 (S): 0.934 0.460 1.032 0.383 0.873 0.371 RESID 68 (V): 2.169 0.218 0.159 1.424 0.618 0.502 RESID 69 (S): -2.828 -0.291 -1.560 0.484 1.887 0.068 RESID 70 (A): -7.191 -0.075 -0.366 -0.533 -0.606 0.180 RESID 71 (K): -1.270 -0.176 1.454 1.889 0.716 -0.201 RESID 72 (G): 0.219 ----- ----- 0.259 ----- -0.180 RESID 73 (V): 0.470 0.108 ----- 0.277 0.298 0.452 RESID 74 (K): -2.957 0.387 ----- 0.608 1.436 0.077 RESID 75 (F): 0.411 0.260 ----- -2.602 -0.883 -0.372 RESID 76 (I): 0.559 0.062 1.148 -0.690 -0.777 0.603 RESID 77 (D): 2.824 -0.371 1.853 3.231 0.297 0.043 RESID 78 (A): -0.047 -0.323 -0.140 0.688 0.229 -0.089 RESID 79 (T): -1.308 -0.096 -0.201 0.099 0.067 0.236 RESID 80 (N): 1.371 0.021 ----- 0.564 -0.250 0.357 RESID 81 (K): -2.344 ----- -0.600 0.061 -1.285 -0.446 RESID 82 (N): 0.334 -0.204 1.122 1.183 -1.823 0.675 RESID 83 (I): 2.622 -0.304 1.295 1.641 0.588 0.183 RESID 84 (I): 4.738 0.007 0.020 2.054 1.509 0.412 RESID 85 (A): 0.418 ----- -0.636 -0.785 ----- -1.029 RESID 87 (H): ----- 0.166 0.870 ----- 2.157 ----- RESID 88 (E): 5.457 0.289 0.961 -0.641 0.142 0.265 RESID 89 (I): -0.093 0.151 -1.391 -2.496 0.504 -0.914 RESID 90 (R): 0.378 0.144 0.300 -0.681 -0.145 -0.632 RESID 91 (N): -0.723 0.520 -0.928 -1.647 -0.150 0.378 RESID 92 (I): 0.323 1.196 -0.994 -0.794 2.338 -0.141 RESID 93 (S): -3.015 0.549 6.331 -3.391 2.943 1.103 RESID 94 (C): -4.420 -0.834 1.172 1.445 -4.335 0.763 RESID 95 (A): -1.682 -0.117 3.137 0.701 -2.731 0.041 RESID 96 (A): 0.453 -0.001 1.061 0.534 0.799 0.471 RESID 97 (Q): -3.076 0.181 0.909 1.251 1.967 -0.049 RESID 98 (D): 3.138 ----- -0.540 -0.526 0.642 0.098 RESID 99 (P): ----- -0.131 0.712 -0.069 0.243 ----- RESID 100 (E): -2.245 0.064 0.470 -1.609 2.114 -0.136 RESID 101 (D): -0.367 -0.306 -1.384 0.552 0.142 -0.631 RESID 102 (L): 2.596 0.080 -0.589 0.438 0.643 1.051 RESID 103 (S): -1.252 -0.167 -0.918 -0.025 0.352 -0.377 RESID 104 (T): 8.927 0.931 8.239 1.484 -1.014 0.679 RESID 105 (F): 1.150 0.534 7.050 -0.643 -0.078 0.718 RESID 106 (A): -2.494 ----- 0.487 ----- ----- -0.306 RESID 107 (Y): -8.756 -0.378 7.523 2.325 -0.533 -0.704 RESID 108 (I): 2.609 0.823 0.525 0.772 1.240 0.228 RESID 109 (T): 2.007 1.096 0.942 -1.355 ----- 1.296 RESID 110 (K): 1.530 -0.022 0.035 0.155 0.963 -0.084 RESID 111 (D): 3.647 -0.120 -0.892 1.488 0.600 0.678 RESID 112 (L): 1.140 0.186 0.155 -0.401 -0.121 -0.116 RESID 113 (K): -1.521 0.183 0.687 -0.598 -0.033 0.427 RESID 114 (S): 2.821 ----- ----- 1.209 -0.089 -0.191 RESID 115 (N): ----- -0.315 -1.279 1.300 -0.367 ----- RESID 116 (H): -1.740 0.680 -1.517 -0.747 2.071 -0.194 RESID 117 (H): -1.680 0.783 0.160 0.934 3.536 -0.052 RESID 118 (Y): -4.847 0.215 -1.121 -0.720 2.847 0.945 RESID 119 (C): -0.607 0.227 6.993 0.529 -0.368 -0.186 RESID 120 (H): -14.286 -0.156 7.186 1.798 1.607 0.034 RESID 121 (V): -2.936 0.247 -0.022 0.770 0.425 -0.702 RESID 122 (F): -4.182 0.215 0.356 0.963 1.959 -0.209 RESID 123 (T): -1.652 0.446 1.467 2.361 -0.108 -0.281 RESID 124 (A): 2.370 0.226 -0.632 1.034 -0.348 0.588 RESID 125 (F): -1.323 -0.297 -1.083 2.917 -0.973 0.060 RESID 126 (D): -3.211 -0.031 -0.038 0.287 0.973 -0.164 RESID 127 (V): -0.280 -0.184 -0.780 -0.853 -0.206 -0.196 RESID 128 (N): 0.194 -0.109 0.566 0.278 -0.167 -0.238 RESID 129 (L): 2.259 -0.012 -0.656 -0.834 0.656 0.135 RESID 130 (A): -1.922 -0.871 -1.090 0.386 0.552 -0.791 RESID 131 (A): -2.713 -0.252 0.652 1.133 -0.293 -1.282 RESID 132 (E): -0.861 -0.173 0.633 0.173 -0.394 -0.600 RESID 133 (I): 3.214 -0.424 -0.312 1.143 -1.069 0.174 RESID 134 (I): -0.860 0.213 1.568 -1.357 -0.526 -0.456 RESID 135 (L): 1.744 0.321 0.736 -0.670 0.790 0.024 RESID 136 (T): 4.648 -0.252 -0.942 -7.615 -0.400 0.258 RESID 137 (L): 0.997 -0.146 -0.198 0.145 0.093 0.223 RESID 138 (G): -0.543 ----- 0.850 0.095 ----- -0.259 RESID 139 (Q): 1.026 ----- -0.090 -0.347 -0.523 -0.324 RESID 140 (A): 0.390 -0.290 -0.322 0.483 -0.815 0.323 RESID 141 (F): -3.188 -0.151 0.891 1.461 0.551 -0.295 RESID 142 (E): -0.131 0.993 0.995 1.367 -0.081 -0.083 RESID 143 (V): 1.433 0.001 1.883 2.178 -0.465 0.596 RESID 144 (A): 2.673 -0.145 3.085 2.962 1.980 0.431 RESID 145 (Y): 0.718 0.082 0.573 -0.036 -0.683 -0.415 DATA CS_STAT_INFO N RMS: 3.489 ppm Count: 120 Average Difference: 0.578 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 121 Average Difference: -0.046 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 2.096 ppm Count: 116 Average Difference: -0.630 +/- 2.008 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 127 Average Difference: -0.272 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 121 Average Difference: -0.292 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 120 Average Difference: 0.060 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 123.972 -3.194 RESID 13 (K): C 176.476 176.476 175.882 0.594 RESID 13 (K): CA 58.601 58.601 56.931 1.670 RESID 13 (K): CB 32.820 32.820 32.489 0.332 RESID 13 (K): H 7.984 7.984 8.529 -0.545 RESID 15 (I): HA 3.820 3.820 3.888 -0.068 RESID 15 (I): C 176.376 176.376 176.577 -0.201 RESID 15 (I): CA 63.570 63.570 61.595 1.975 RESID 15 (I): CB 39.380 39.380 36.555 2.825 RESID 16 (A): N 121.364 121.364 120.210 1.154 RESID 16 (A): HA 4.438 4.438 4.413 0.025 RESID 16 (A): C 177.494 177.494 177.265 0.229 RESID 16 (A): CA 52.976 52.976 52.494 0.482 RESID 16 (A): CB 20.333 20.333 19.808 0.525 RESID 16 (A): H 8.081 8.081 7.734 0.347 RESID 17 (Q): N 118.109 118.109 116.320 1.789 RESID 17 (Q): HA 4.573 4.573 4.441 0.132 RESID 17 (Q): C 173.632 173.632 174.821 -1.189 RESID 17 (Q): CA 54.851 54.851 55.100 -0.249 RESID 17 (Q): CB 30.477 30.477 30.449 0.028 RESID 17 (Q): H 7.550 7.550 8.090 -0.540 RESID 18 (S): N 112.384 112.384 114.901 -2.517 RESID 18 (S): HA 4.388 4.388 4.949 -0.560 RESID 18 (S): C 173.780 173.780 173.405 0.375 RESID 18 (S): CA 57.664 57.664 56.674 0.990 RESID 18 (S): CB 65.164 65.164 65.978 -0.814 RESID 18 (S): H 7.666 7.666 8.017 -0.351 RESID 19 (C): N 120.116 120.116 120.347 -0.231 RESID 19 (C): HA 4.330 4.330 4.511 -0.181 RESID 19 (C): C 180.387 180.387 172.930 7.457 RESID 19 (C): CA 58.601 58.601 59.569 -0.968 RESID 19 (C): CB 30.008 30.008 31.374 -1.366 RESID 19 (C): H 8.835 8.835 8.854 -0.019 RESID 20 (D): N 124.416 124.416 121.665 2.751 RESID 20 (D): CA 52.976 52.976 53.635 -0.659 RESID 20 (D): CB 42.195 42.195 44.588 -2.393 RESID 20 (D): H 7.847 7.847 8.051 -0.204 RESID 21 (Y): N 121.296 121.296 120.152 1.144 RESID 21 (Y): HA 4.730 4.730 4.734 -0.004 RESID 21 (Y): C 175.793 175.793 174.282 1.511 RESID 21 (Y): CA 57.200 57.200 56.834 0.366 RESID 21 (Y): CB 43.240 43.240 43.668 -0.428 RESID 21 (Y): H 9.070 9.070 8.766 0.304 RESID 22 (K): N 122.820 122.820 121.605 1.215 RESID 22 (K): HA 5.192 5.192 5.290 -0.099 RESID 22 (K): C 175.793 175.793 175.456 0.337 RESID 22 (K): CA 56.258 56.258 55.514 0.744 RESID 22 (K): CB 33.758 33.758 33.407 0.351 RESID 22 (K): H 8.711 8.711 8.649 0.062 RESID 23 (A): N 123.073 123.073 127.199 -4.126 RESID 23 (A): HA 4.730 4.730 4.333 0.397 RESID 23 (A): C 174.515 174.515 175.487 -0.972 RESID 23 (A): CA 51.570 51.570 49.903 1.667 RESID 23 (A): CB 21.628 21.628 22.634 -1.006 RESID 23 (A): H 8.727 8.727 8.615 0.112 RESID 24 (A): N 122.486 122.486 123.605 -1.119 RESID 24 (A): HA 5.181 5.181 4.742 0.439 RESID 24 (A): C 176.835 176.835 176.039 0.796 RESID 24 (A): CA 51.570 51.570 50.907 0.663 RESID 24 (A): CB 20.120 20.120 20.399 -0.279 RESID 24 (A): H 8.675 8.675 8.701 -0.026 RESID 25 (Y): N 122.698 122.698 125.043 -2.345 RESID 25 (Y): HA 5.010 5.010 4.409 0.602 RESID 25 (Y): CA 54.340 54.340 59.262 -4.922 RESID 25 (Y): CB 39.850 39.850 38.610 1.240 RESID 25 (Y): H 8.270 8.270 8.521 -0.251 RESID 26 (L): N 127.997 127.997 129.875 -1.878 RESID 26 (L): HA 3.920 3.920 4.395 -0.475 RESID 26 (L): C 175.983 175.983 176.967 -0.984 RESID 26 (L): CA 56.726 56.726 55.818 0.908 RESID 26 (L): CB 41.070 41.070 43.474 -2.404 RESID 26 (L): H 8.700 8.700 8.588 0.112 RESID 27 (G): N 102.901 102.901 102.622 0.279 RESID 27 (G): C 176.219 176.219 171.706 4.513 RESID 27 (G): CA 43.601 43.601 45.411 -1.810 RESID 27 (G): H 5.891 5.891 7.813 -1.922 RESID 28 (S): N 111.551 111.551 114.842 -3.291 RESID 28 (S): HA 5.785 5.785 5.544 0.241 RESID 28 (S): CA 56.258 56.258 57.133 -0.875 RESID 28 (S): CB 65.632 65.632 66.752 -1.120 RESID 28 (S): H 7.981 7.981 8.557 -0.576 RESID 29 (M): N 119.493 119.493 120.536 -1.043 RESID 29 (M): HA 4.725 4.725 4.851 -0.126 RESID 29 (M): C 174.143 174.143 174.120 0.023 RESID 29 (M): CA 54.036 54.036 52.859 1.177 RESID 29 (M): CB 37.268 37.268 35.362 1.905 RESID 29 (M): H 8.704 8.704 8.918 -0.214 RESID 30 (L): N 128.150 128.150 124.481 3.669 RESID 30 (L): HA 3.785 3.785 4.320 -0.535 RESID 30 (L): C 175.857 175.857 175.596 0.261 RESID 30 (L): CA 56.250 56.250 53.563 2.687 RESID 30 (L): CB 42.660 42.660 42.785 -0.125 RESID 30 (L): H 8.630 8.630 8.304 0.326 RESID 31 (I): N 127.723 127.723 126.237 1.486 RESID 31 (I): HA 4.190 4.190 4.245 -0.055 RESID 31 (I): C 174.881 174.881 174.563 0.318 RESID 31 (I): CA 57.660 57.660 59.483 -1.823 RESID 31 (I): CB 37.110 37.110 37.749 -0.639 RESID 31 (I): H 8.560 8.560 8.537 0.023 RESID 32 (K): HA 4.055 4.055 3.926 0.129 RESID 32 (K): C 176.272 176.272 176.591 -0.319 RESID 32 (K): CA 58.601 58.601 56.165 2.436 RESID 32 (K): CB 32.820 32.820 32.495 0.325 RESID 33 (E): N 118.638 118.638 117.230 1.408 RESID 33 (E): HA 4.388 4.388 3.922 0.466 RESID 33 (E): C 173.962 173.962 174.897 -0.935 RESID 33 (E): CA 54.851 54.851 57.229 -2.378 RESID 33 (E): CB 30.945 30.945 28.888 2.057 RESID 33 (E): H 7.723 7.723 8.402 -0.679 RESID 34 (L): N 126.535 126.535 120.001 6.534 RESID 34 (L): HA 3.945 3.945 4.477 -0.532 RESID 34 (L): C 176.870 176.870 175.622 1.248 RESID 34 (L): CA 54.850 54.850 54.046 0.804 RESID 34 (L): CB 41.720 41.720 42.757 -1.037 RESID 34 (L): H 8.446 8.446 7.708 0.738 RESID 35 (R): N 128.447 128.447 125.632 2.815 RESID 35 (R): HA 4.555 4.555 4.678 -0.123 RESID 35 (R): C 176.110 176.110 175.220 0.890 RESID 35 (R): CA 54.851 54.851 55.307 -0.456 RESID 35 (R): CB 30.477 30.477 31.279 -0.802 RESID 35 (R): H 8.680 8.680 8.231 0.449 RESID 36 (G): N 107.406 107.406 113.745 -6.339 RESID 36 (G): CA 45.906 45.906 44.903 1.004 RESID 36 (G): H 7.182 7.182 8.356 -1.174 RESID 37 (T): HA 4.060 4.060 4.062 -0.003 RESID 37 (T): C 176.634 176.634 175.811 0.823 RESID 37 (T): CA 65.632 65.632 63.306 2.326 RESID 37 (T): CB 68.445 68.445 69.089 -0.644 RESID 38 (E): N 122.251 122.251 121.709 0.542 RESID 38 (E): HA 4.126 4.126 3.941 0.185 RESID 38 (E): C 179.981 179.981 178.271 1.710 RESID 38 (E): CA 60.008 60.008 59.399 0.609 RESID 38 (E): CB 29.539 29.539 28.963 0.576 RESID 38 (E): H 8.450 8.450 8.436 0.014 RESID 39 (S): N 115.966 115.966 113.297 2.669 RESID 39 (S): C 175.991 175.991 176.122 -0.131 RESID 39 (S): CA 62.820 62.820 61.582 1.238 RESID 39 (S): H 7.522 7.522 7.620 -0.098 RESID 40 (T): HA 4.049 4.049 3.790 0.259 RESID 40 (T): C 175.972 175.972 176.688 -0.716 RESID 40 (T): CA 66.101 66.101 65.986 0.115 RESID 40 (T): CB 67.976 67.976 68.159 -0.183 RESID 41 (Q): N 120.354 120.354 119.238 1.116 RESID 41 (Q): HA 3.759 3.759 4.041 -0.282 RESID 41 (Q): C 178.483 178.483 178.486 -0.003 RESID 41 (Q): CA 60.476 60.476 58.544 1.932 RESID 41 (Q): CB 28.133 28.133 28.462 -0.329 RESID 41 (Q): H 8.271 8.271 8.258 0.013 RESID 42 (D): N 120.757 120.757 120.944 -0.187 RESID 42 (D): HA 4.359 4.359 4.303 0.056 RESID 42 (D): C 177.480 177.480 177.904 -0.424 RESID 42 (D): CA 57.664 57.664 57.509 0.155 RESID 42 (D): CB 42.195 42.195 40.753 1.442 RESID 42 (D): H 7.954 7.954 7.952 0.002 RESID 43 (A): N 120.587 120.587 122.513 -1.926 RESID 43 (A): HA 3.990 3.990 3.912 0.078 RESID 43 (A): C 179.767 179.767 179.177 0.590 RESID 43 (A): CA 55.320 55.320 55.784 -0.464 RESID 43 (A): CB 19.230 19.230 18.154 1.076 RESID 43 (A): H 7.842 7.842 8.277 -0.435 RESID 44 (C): N 115.428 115.428 117.557 -2.129 RESID 44 (C): HA 3.895 3.895 3.901 -0.006 RESID 44 (C): C 176.076 176.076 176.818 -0.742 RESID 44 (C): CA 64.695 64.695 62.859 1.835 RESID 44 (C): CB 27.664 27.664 26.392 1.272 RESID 44 (C): H 7.900 7.900 8.376 -0.476 RESID 45 (A): N 120.487 120.487 121.435 -0.948 RESID 45 (A): HA 4.000 4.000 3.946 0.054 RESID 45 (A): C 173.506 173.506 179.239 -5.733 RESID 45 (A): CA 55.320 55.320 55.035 0.285 RESID 45 (A): CB 17.940 17.940 18.209 -0.269 RESID 45 (A): H 7.250 7.250 7.952 -0.702 RESID 46 (K): N 119.267 119.267 119.680 -0.413 RESID 46 (K): HA 3.947 3.947 3.935 0.012 RESID 46 (K): C 179.561 179.561 178.976 0.585 RESID 46 (K): H 8.102 8.102 8.002 0.100 RESID 47 (M): N 118.009 118.009 118.217 -0.208 RESID 47 (M): HA 4.214 4.214 4.178 0.036 RESID 47 (M): C 179.526 179.526 178.419 1.107 RESID 47 (M): CA 57.195 57.195 58.917 -1.722 RESID 47 (M): CB 30.945 30.945 32.364 -1.419 RESID 47 (M): H 8.585 8.585 8.139 0.446 RESID 48 (R): N 119.962 119.962 119.430 0.532 RESID 48 (R): HA 3.856 3.856 3.901 -0.045 RESID 48 (R): C 178.875 178.875 177.575 1.300 RESID 48 (R): CA 60.945 60.945 59.005 1.940 RESID 48 (R): CB 30.477 30.477 30.030 0.447 RESID 48 (R): H 8.190 8.190 8.440 -0.250 RESID 49 (A): N 120.640 120.640 119.145 1.495 RESID 49 (A): HA 3.743 3.743 4.171 -0.428 RESID 49 (A): C 180.169 180.169 179.670 0.499 RESID 49 (A): CA 54.851 54.851 54.407 0.444 RESID 49 (A): CB 17.821 17.821 19.061 -1.240 RESID 49 (A): H 7.671 7.671 8.108 -0.437 RESID 50 (N): N 116.063 116.063 118.317 -2.254 RESID 50 (N): HA 4.474 4.474 4.517 -0.043 RESID 50 (N): C 177.084 177.084 177.191 -0.107 RESID 50 (N): CA 55.789 55.789 55.823 -0.034 RESID 50 (N): CB 38.914 38.914 38.853 0.061 RESID 50 (N): H 7.893 7.893 8.138 -0.245 RESID 51 (C): N 116.884 116.884 117.981 -1.097 RESID 51 (C): HA 4.306 4.306 4.424 -0.118 RESID 51 (C): C 175.002 175.002 175.099 -0.097 RESID 51 (C): CA 61.414 61.414 58.445 2.969 RESID 51 (C): CB 27.664 27.664 27.500 0.164 RESID 51 (C): H 7.770 7.770 8.357 -0.587 RESID 52 (Q): N 117.831 117.831 119.843 -2.012 RESID 52 (Q): HA 4.228 4.228 4.004 0.224 RESID 52 (Q): CA 56.726 56.726 58.492 -1.766 RESID 52 (Q): CB 29.070 29.070 27.912 1.159 RESID 52 (Q): H 7.796 7.796 8.169 -0.373 RESID 53 (K): N 118.841 118.841 119.702 -0.861 RESID 53 (K): CA 57.195 57.195 57.492 -0.297 RESID 53 (K): CB 33.289 33.289 32.872 0.417 RESID 53 (K): H 7.686 7.686 8.125 -0.439 RESID 55 (T): HA 4.304 4.304 3.994 0.310 RESID 55 (T): CA 63.757 63.757 66.108 -2.351 RESID 55 (T): CB 68.914 68.914 68.685 0.229 RESID 56 (E): N 120.861 120.861 118.448 2.413 RESID 56 (E): HA 4.147 4.147 4.192 -0.045 RESID 56 (E): C 177.656 177.656 179.175 -1.519 RESID 56 (E): CA 58.133 58.133 58.844 -0.711 RESID 56 (E): CB 30.008 30.008 29.473 0.535 RESID 56 (E): H 8.311 8.311 8.464 -0.153 RESID 57 (Q): N 118.397 118.397 119.259 -0.862 RESID 57 (Q): HA 4.142 4.142 4.175 -0.033 RESID 57 (Q): C 177.275 177.275 178.335 -1.060 RESID 57 (Q): CA 57.664 57.664 57.697 -0.033 RESID 57 (Q): CB 29.070 29.070 28.710 0.360 RESID 57 (Q): H 7.899 7.899 8.180 -0.281 RESID 58 (M): N 118.897 118.897 119.347 -0.450 RESID 58 (M): HA 4.350 4.350 4.255 0.095 RESID 58 (M): C 177.172 177.172 176.673 0.499 RESID 58 (M): CA 56.726 56.726 58.921 -2.195 RESID 58 (M): CB 32.196 32.196 32.917 -0.721 RESID 58 (M): H 8.036 8.036 7.815 0.221 RESID 59 (K): N 119.779 119.779 114.986 4.793 RESID 59 (K): HA 4.231 4.231 4.552 -0.321 RESID 59 (K): C 176.676 176.676 176.370 0.306 RESID 59 (K): CA 57.195 57.195 55.984 1.211 RESID 59 (K): CB 32.820 32.820 31.396 1.424 RESID 59 (K): H 7.901 7.901 7.543 0.358 RESID 60 (K): N 119.993 119.993 120.284 -0.291 RESID 60 (K): HA 4.335 4.335 4.411 -0.076 RESID 60 (K): C 176.336 176.336 175.665 0.671 RESID 60 (K): CA 56.258 56.258 55.840 0.418 RESID 60 (K): CB 32.820 32.820 33.558 -0.738 RESID 60 (K): H 7.877 7.877 8.250 -0.373 RESID 61 (V): N 122.649 122.649 119.058 3.591 RESID 61 (V): HA 4.380 4.380 4.486 -0.106 RESID 61 (V): C 174.210 174.210 173.871 0.339 RESID 61 (V): CA 60.000 60.000 58.637 1.363 RESID 61 (V): CB 32.350 32.350 32.590 -0.240 RESID 61 (V): H 7.708 7.708 7.507 0.201 RESID 62 (P): HA 4.663 4.663 4.645 0.018 RESID 62 (P): C 176.656 176.656 176.255 0.401 RESID 62 (P): CA 62.820 62.820 62.546 0.274 RESID 62 (P): CB 31.883 31.883 32.528 -0.645 RESID 63 (T): N 117.155 117.155 116.731 0.424 RESID 63 (T): HA 4.830 4.830 4.902 -0.072 RESID 63 (T): C 174.682 174.682 173.536 1.146 RESID 63 (T): CA 62.820 62.820 62.550 0.270 RESID 63 (T): CB 69.382 69.382 70.345 -0.963 RESID 63 (T): H 8.303 8.303 8.530 -0.227 RESID 64 (I): N 121.004 121.004 120.530 0.474 RESID 64 (I): CA 58.600 58.600 59.602 -1.002 RESID 64 (I): CB 42.690 42.690 41.762 0.928 RESID 64 (I): H 9.348 9.348 8.784 0.564 RESID 65 (I): HA 4.740 4.740 4.110 0.630 RESID 65 (I): C 175.378 175.378 174.587 0.791 RESID 65 (I): CA 60.080 60.080 61.215 -1.135 RESID 65 (I): CB 38.750 38.750 37.612 1.138 RESID 66 (L): N 110.343 110.343 130.600 -20.257 RESID 66 (L): HA 4.850 4.850 4.922 -0.072 RESID 66 (L): C 174.982 174.982 176.036 -1.054 RESID 66 (L): CA 53.910 53.910 54.532 -0.622 RESID 66 (L): CB 44.230 44.230 43.051 1.179 RESID 66 (L): H 9.610 9.610 9.279 0.331 RESID 67 (S): N 120.990 120.990 120.714 0.276 RESID 67 (S): HA 5.405 5.405 4.976 0.429 RESID 67 (S): C 174.405 174.405 172.984 1.421 RESID 67 (S): CA 57.195 57.195 57.144 0.051 RESID 67 (S): CB 64.695 64.695 64.122 0.573 RESID 67 (S): H 9.260 9.260 9.248 0.012 RESID 68 (V): N 128.176 128.176 125.803 2.373 RESID 68 (V): HA 4.493 4.493 4.416 0.077 RESID 68 (V): C 173.891 173.891 173.330 0.561 RESID 68 (V): CA 62.350 62.350 60.461 1.889 RESID 68 (V): CB 33.750 33.750 33.572 0.178 RESID 68 (V): H 9.225 9.225 8.836 0.389 RESID 69 (S): N 121.697 121.697 123.390 -1.693 RESID 69 (S): HA 4.837 4.837 4.829 0.008 RESID 69 (S): C 173.188 173.188 174.767 -1.579 RESID 69 (S): CA 57.195 57.195 55.895 1.300 RESID 69 (S): CB 67.976 67.976 65.370 2.606 RESID 69 (S): H 8.869 8.869 8.880 -0.011 RESID 70 (A): N 118.689 118.689 128.222 -9.533 RESID 70 (A): HA 4.150 4.150 4.181 -0.031 RESID 70 (A): C 176.714 176.714 176.866 -0.152 RESID 70 (A): CA 53.910 53.910 54.231 -0.321 RESID 70 (A): CB 18.600 18.600 18.319 0.281 RESID 70 (A): H 8.810 8.810 9.055 -0.245 RESID 71 (K): N 112.633 112.633 113.135 -0.502 RESID 71 (K): HA 4.275 4.275 4.422 -0.147 RESID 71 (K): C 177.033 177.033 176.020 1.013 RESID 71 (K): CA 57.195 57.195 55.680 1.515 RESID 71 (K): CB 33.289 33.289 32.654 0.635 RESID 71 (K): H 7.830 7.830 7.781 0.049 RESID 72 (G): N 108.432 108.432 107.717 0.715 RESID 72 (G): CA 45.476 45.476 45.273 0.203 RESID 72 (G): H 7.685 7.685 7.778 -0.093 RESID 73 (V): N 120.414 120.414 115.485 4.929 RESID 73 (V): HA 5.000 5.000 5.121 -0.121 RESID 73 (V): CA 60.470 60.470 59.107 1.363 RESID 73 (V): CB 35.630 35.630 34.962 0.668 RESID 73 (V): H 8.620 8.620 8.210 0.410 RESID 74 (K): N 125.257 125.257 122.638 2.619 RESID 74 (K): HA 5.016 5.016 4.939 0.077 RESID 74 (K): CA 54.383 54.383 53.770 0.613 RESID 74 (K): CB 36.570 36.570 36.139 0.431 RESID 74 (K): H 8.783 8.783 8.732 0.051 RESID 75 (F): N 119.414 119.414 118.129 1.285 RESID 75 (F): HA 5.700 5.700 5.478 0.222 RESID 75 (F): CA 53.920 53.920 56.757 -2.837 RESID 75 (F): CB 40.610 40.610 41.596 -0.986 RESID 75 (F): H 8.432 8.432 9.107 -0.675 RESID 76 (I): N 121.430 121.430 121.738 -0.308 RESID 76 (I): HA 4.840 4.840 4.546 0.294 RESID 76 (I): C 175.249 175.249 174.178 1.071 RESID 76 (I): CA 59.070 59.070 59.526 -0.456 RESID 76 (I): CB 41.220 41.220 41.093 0.127 RESID 76 (I): H 8.960 8.960 8.400 0.560 RESID 77 (D): N 125.744 125.744 123.862 1.882 RESID 77 (D): HA 4.563 4.563 4.899 -0.336 RESID 77 (D): C 177.569 177.569 175.602 1.967 RESID 77 (D): CA 55.789 55.789 52.860 2.929 RESID 77 (D): CB 43.601 43.601 43.182 0.419 RESID 77 (D): H 8.750 8.750 8.105 0.645 RESID 78 (A): N 128.632 128.632 128.624 0.008 RESID 78 (A): HA 3.970 3.970 4.279 -0.309 RESID 78 (A): C 178.052 178.052 178.393 -0.341 RESID 78 (A): CA 54.830 54.830 54.037 0.793 RESID 78 (A): CB 18.793 18.793 18.562 0.231 RESID 78 (A): H 8.700 8.700 8.789 -0.089 RESID 79 (T): N 113.087 113.087 114.923 -1.836 RESID 79 (T): HA 4.194 4.194 4.191 0.003 RESID 79 (T): C 175.587 175.587 175.872 -0.285 RESID 79 (T): CA 64.695 64.695 65.204 -0.508 RESID 79 (T): CB 69.382 69.382 69.128 0.254 RESID 79 (T): H 8.779 8.779 8.434 0.345 RESID 80 (N): N 118.434 118.434 116.073 2.361 RESID 80 (N): HA 4.737 4.737 4.729 0.008 RESID 80 (N): CA 53.445 53.445 52.711 0.734 RESID 80 (N): CB 39.383 39.383 39.544 -0.161 RESID 80 (N): H 8.584 8.584 7.828 0.756 RESID 81 (K): N 112.429 112.429 115.618 -3.189 RESID 81 (K): C 174.909 174.909 175.848 -0.939 RESID 81 (K): CA 57.664 57.664 57.410 0.254 RESID 81 (K): CB 28.602 28.602 29.737 -1.135 RESID 81 (K): H 7.966 7.966 8.411 -0.445 RESID 82 (N): N 116.806 116.806 116.689 0.117 RESID 82 (N): HA 4.590 4.590 4.626 -0.036 RESID 82 (N): C 174.999 174.999 174.062 0.937 RESID 82 (N): CA 52.976 52.976 52.675 0.301 RESID 82 (N): CB 38.445 38.445 39.673 -1.228 RESID 82 (N): H 8.455 8.455 8.036 0.419 RESID 83 (I): N 122.447 122.447 119.707 2.740 RESID 83 (I): HA 4.030 4.030 4.229 -0.199 RESID 83 (I): C 176.572 176.572 175.632 0.940 RESID 83 (I): CA 62.350 62.350 60.561 1.789 RESID 83 (I): CB 37.970 37.970 38.206 -0.236 RESID 83 (I): H 8.650 8.650 8.299 0.351 RESID 84 (I): N 129.339 129.339 127.222 2.117 RESID 84 (I): HA 3.920 3.920 4.206 -0.286 RESID 84 (I): C 175.873 175.873 176.283 -0.410 RESID 84 (I): CA 62.810 62.810 60.914 1.896 RESID 84 (I): CB 38.840 38.840 38.521 0.319 RESID 84 (I): H 8.930 8.930 8.245 0.685 RESID 85 (A): N 118.867 118.867 120.464 -1.597 RESID 85 (A): C 174.100 174.100 174.550 -0.450 RESID 85 (A): CA 51.570 51.570 52.533 -0.963 RESID 85 (A): H 7.048 7.048 8.113 -1.065 RESID 87 (H): HA 5.154 5.154 4.817 0.337 RESID 87 (H): C 174.986 174.986 173.894 1.092 RESID 87 (H): CB 34.350 34.350 33.718 0.632 RESID 88 (E): N 125.372 125.372 120.387 4.985 RESID 88 (E): HA 4.521 4.521 4.203 0.318 RESID 88 (E): C 179.047 179.047 178.051 0.996 RESID 88 (E): CA 56.726 56.726 57.583 -0.857 RESID 88 (E): CB 30.477 30.477 30.569 -0.092 RESID 88 (E): H 9.106 9.106 8.929 0.177 RESID 89 (I): N 124.132 124.132 124.234 -0.102 RESID 89 (I): HA 4.019 4.019 3.975 0.044 RESID 89 (I): C 176.095 176.095 177.594 -1.499 RESID 89 (I): CA 62.351 62.351 64.430 -2.079 RESID 89 (I): CB 38.914 38.914 38.437 0.477 RESID 89 (I): H 8.055 8.055 9.041 -0.986 RESID 90 (R): N 116.949 116.949 115.304 1.645 RESID 90 (R): HA 4.338 4.338 4.285 0.053 RESID 90 (R): C 176.578 176.578 176.206 0.372 RESID 90 (R): CA 57.664 57.664 57.997 -0.333 RESID 90 (R): CB 29.070 29.070 29.607 -0.537 RESID 90 (R): H 8.045 8.045 8.698 -0.653 RESID 91 (N): N 116.320 116.320 116.932 -0.612 RESID 91 (N): HA 5.153 5.153 4.681 0.472 RESID 91 (N): C 174.595 174.595 175.819 -1.224 RESID 91 (N): CA 52.508 52.508 54.102 -1.594 RESID 91 (N): CB 39.852 39.852 39.646 0.206 RESID 91 (N): H 8.067 8.067 7.891 0.176 RESID 92 (I): N 122.441 122.441 123.144 -0.703 RESID 92 (I): HA 5.073 5.073 3.842 1.231 RESID 92 (I): C 175.229 175.229 175.593 -0.364 RESID 92 (I): CA 61.880 61.880 62.729 -0.849 RESID 92 (I): CB 39.850 39.850 36.892 2.958 RESID 92 (I): H 7.483 7.483 7.843 -0.360 RESID 93 (S): N 120.329 120.329 123.173 -2.844 RESID 93 (S): HA 4.684 4.684 4.239 0.445 RESID 93 (S): C 180.744 180.744 174.140 6.604 RESID 93 (S): CA 57.664 57.664 61.069 -3.405 RESID 93 (S): CB 66.570 66.570 64.180 2.390 RESID 93 (S): H 9.545 9.545 8.426 1.119 RESID 94 (C): N 110.900 110.900 113.431 -2.531 RESID 94 (C): HA 3.812 3.812 4.551 -0.739 RESID 94 (C): C 173.973 173.973 172.490 1.483 RESID 94 (C): CA 59.539 59.539 57.694 1.845 RESID 94 (C): CB 26.258 26.258 30.731 -4.473 RESID 94 (C): H 8.858 8.858 8.033 0.825 RESID 95 (A): N 121.379 121.379 123.186 -1.807 RESID 95 (A): HA 4.430 4.430 4.571 -0.141 RESID 95 (A): C 178.098 178.098 175.023 3.075 RESID 95 (A): CA 52.650 52.650 52.194 0.456 RESID 95 (A): CB 19.300 19.300 21.725 -2.425 RESID 95 (A): H 8.360 8.360 8.418 -0.058 RESID 96 (A): N 122.576 122.576 123.805 -1.229 RESID 96 (A): HA 4.680 4.680 4.689 -0.009 RESID 96 (A): C 175.716 175.716 174.914 0.802 RESID 96 (A): CA 52.440 52.440 51.854 0.586 RESID 96 (A): CB 22.700 22.700 22.204 0.496 RESID 96 (A): H 9.080 9.080 8.693 0.387 RESID 97 (Q): N 116.903 116.903 119.459 -2.556 RESID 97 (Q): HA 4.930 4.930 4.536 0.394 RESID 97 (Q): C 175.270 175.270 174.016 1.254 RESID 97 (Q): CA 54.851 54.851 53.837 1.014 RESID 97 (Q): CB 33.758 33.758 31.740 2.018 RESID 97 (Q): H 8.369 8.369 8.157 0.212 RESID 98 (D): N 124.971 124.971 121.367 3.604 RESID 98 (D): C 175.217 175.217 175.874 -0.657 RESID 98 (D): CA 52.039 52.039 51.832 0.207 RESID 98 (D): CB 42.195 42.195 41.416 0.778 RESID 98 (D): H 8.395 8.395 8.323 0.072 RESID 99 (P): HA 4.234 4.234 4.398 -0.164 RESID 99 (P): C 178.433 178.433 178.020 0.413 RESID 99 (P): CA 64.695 64.695 64.732 -0.037 RESID 99 (P): CB 32.352 32.352 31.959 0.393 RESID 100 (E): N 116.223 116.223 119.018 -2.795 RESID 100 (E): HA 4.220 4.220 4.108 0.112 RESID 100 (E): C 176.678 176.678 175.975 0.703 RESID 100 (E): CA 56.726 56.726 58.259 -1.533 RESID 100 (E): CB 30.945 30.945 28.855 2.090 RESID 100 (E): H 8.643 8.643 8.715 -0.072 RESID 101 (D): N 119.053 119.053 118.967 0.086 RESID 101 (D): HA 4.543 4.543 4.888 -0.345 RESID 101 (D): C 174.771 174.771 176.672 -1.901 RESID 101 (D): CA 53.914 53.914 53.257 0.657 RESID 101 (D): CB 40.789 40.789 40.970 -0.181 RESID 101 (D): H 7.597 7.597 7.840 -0.243 RESID 102 (L): N 123.986 123.986 121.960 2.026 RESID 102 (L): HA 4.390 4.390 4.316 0.074 RESID 102 (L): C 177.141 177.141 177.327 -0.186 RESID 102 (L): CA 57.660 57.660 57.023 0.637 RESID 102 (L): CB 42.660 42.660 42.022 0.638 RESID 102 (L): H 8.534 8.534 7.657 0.877 RESID 103 (S): N 112.339 112.339 111.971 0.368 RESID 103 (S): HA 4.290 4.290 4.205 0.085 RESID 103 (S): C 174.106 174.106 175.059 -0.953 RESID 103 (S): CA 60.945 60.945 60.733 0.212 RESID 103 (S): CB 63.757 63.757 63.094 0.662 RESID 103 (S): H 7.867 7.867 8.348 -0.481 RESID 104 (T): N 123.070 123.070 119.338 3.732 RESID 104 (T): HA 5.373 5.373 4.989 0.384 RESID 104 (T): C 180.693 180.693 172.633 8.060 RESID 104 (T): CA 63.289 63.289 62.715 0.574 RESID 104 (T): CB 69.382 69.382 70.624 -1.242 RESID 104 (T): H 8.830 8.830 7.895 0.935 RESID 105 (F): N 122.582 122.582 124.006 -1.424 RESID 105 (F): HA 5.470 5.470 5.015 0.455 RESID 105 (F): C 179.211 179.211 172.351 6.860 RESID 105 (F): CA 55.320 55.320 55.360 -0.040 RESID 105 (F): CB 41.790 41.790 41.874 -0.084 RESID 105 (F): H 9.170 9.170 8.981 0.189 RESID 106 (A): N 119.567 119.567 125.097 -5.530 RESID 106 (A): C 175.603 175.603 175.181 0.422 RESID 106 (A): H 8.770 8.770 8.788 -0.018 RESID 107 (Y): N 109.933 109.933 118.365 -8.432 RESID 107 (Y): HA 4.920 4.920 5.326 -0.406 RESID 107 (Y): C 180.426 180.426 172.922 7.504 RESID 107 (Y): CA 57.080 57.080 54.656 2.424 RESID 107 (Y): CB 40.789 40.789 41.188 -0.399 RESID 107 (Y): H 7.950 7.950 8.248 -0.298 RESID 108 (I): N 120.613 120.613 117.734 2.879 RESID 108 (I): HA 5.370 5.370 4.677 0.693 RESID 108 (I): C 176.212 176.212 175.795 0.417 RESID 108 (I): CA 59.540 59.540 58.734 0.805 RESID 108 (I): CB 39.380 39.380 38.970 0.410 RESID 108 (I): H 8.869 8.869 8.665 0.204 RESID 109 (T): N 116.505 116.505 114.356 2.149 RESID 109 (T): HA 5.669 5.669 4.783 0.886 RESID 109 (T): C 173.505 173.505 173.579 -0.074 RESID 109 (T): CA 59.070 59.070 60.935 -1.865 RESID 109 (T): H 9.489 9.489 7.903 1.586 RESID 110 (K): N 122.960 122.960 122.021 0.939 RESID 110 (K): HA 4.460 4.460 4.261 0.199 RESID 110 (K): C 175.937 175.937 175.489 0.448 RESID 110 (K): CA 55.789 55.789 56.651 -0.862 RESID 110 (K): CB 34.227 34.227 32.673 1.554 RESID 110 (K): H 7.831 7.831 8.497 -0.666 RESID 111 (D): N 127.409 127.409 123.242 4.167 RESID 111 (D): HA 4.781 4.781 4.843 -0.062 RESID 111 (D): C 176.396 176.396 178.132 -1.736 RESID 111 (D): CA 53.914 53.914 54.626 -0.712 RESID 111 (D): CB 43.133 43.133 42.026 1.107 RESID 111 (D): H 8.769 8.769 8.443 0.326 RESID 112 (L): N 125.913 125.913 120.808 5.105 RESID 112 (L): HA 4.150 4.150 4.600 -0.450 RESID 112 (L): C 178.553 178.553 177.371 1.182 RESID 112 (L): CA 57.190 57.190 57.817 -0.627 RESID 112 (L): CB 41.790 41.790 42.139 -0.349 RESID 112 (L): H 8.593 8.593 8.751 -0.158 RESID 113 (K): N 117.189 117.189 117.195 -0.006 RESID 113 (K): HA 4.262 4.262 4.373 -0.111 RESID 113 (K): C 177.180 177.180 175.737 1.443 RESID 113 (K): CA 58.133 58.133 55.403 2.731 RESID 113 (K): CB 32.820 32.820 32.501 0.319 RESID 113 (K): H 8.207 8.207 8.241 -0.034 RESID 114 (S): N 112.492 112.492 113.079 -0.587 RESID 114 (S): CA 58.601 58.601 58.530 0.071 RESID 114 (S): CB 65.164 65.164 61.651 3.513 RESID 114 (S): H 7.755 7.755 7.930 -0.175 RESID 115 (N): HA 4.389 4.389 4.661 -0.272 RESID 115 (N): C 174.203 174.203 174.592 -0.389 RESID 115 (N): CA 54.383 54.383 54.864 -0.481 RESID 115 (N): CB 37.977 37.977 39.157 -1.180 RESID 116 (H): N 116.822 116.822 115.200 1.622 RESID 116 (H): HA 4.930 4.930 4.686 0.244 RESID 116 (H): C 173.898 173.898 173.803 0.095 RESID 116 (H): CA 54.910 54.910 55.503 -0.593 RESID 116 (H): CB 32.650 32.650 31.731 0.919 RESID 116 (H): H 7.690 7.690 7.772 -0.082 RESID 117 (H): N 118.253 118.253 120.847 -2.594 RESID 117 (H): HA 5.320 5.320 4.445 0.875 RESID 117 (H): C 173.695 173.695 173.643 0.052 RESID 117 (H): CA 56.350 56.350 57.038 -0.688 RESID 117 (H): CB 32.350 32.350 28.671 3.679 RESID 117 (H): H 8.340 8.340 8.805 -0.465 RESID 118 (Y): N 118.301 118.301 126.071 -7.770 RESID 118 (Y): HA 5.010 5.010 4.968 0.042 RESID 118 (Y): C 173.530 173.530 174.551 -1.021 RESID 118 (Y): CA 56.730 56.730 56.750 -0.020 RESID 118 (Y): CB 43.240 43.240 41.619 1.621 RESID 118 (Y): H 9.080 9.080 7.946 1.134 RESID 119 (C): N 121.015 121.015 121.525 -0.510 RESID 119 (C): HA 5.063 5.063 4.356 0.707 RESID 119 (C): C 180.664 180.664 173.306 7.358 RESID 119 (C): CA 56.726 56.726 56.962 -0.236 RESID 119 (C): CB 29.539 29.539 28.539 1.000 RESID 119 (C): H 9.120 9.120 8.922 0.198 RESID 120 (H): N 110.134 110.134 122.330 -12.196 RESID 120 (H): HA 4.699 4.699 4.674 0.025 RESID 120 (H): C 180.776 180.776 173.421 7.355 RESID 120 (H): CA 55.320 55.320 54.208 1.112 RESID 120 (H): CB 32.352 32.352 30.267 2.085 RESID 120 (H): H 8.482 8.482 8.362 0.120 RESID 121 (V): N 120.855 120.855 123.098 -2.243 RESID 121 (V): HA 4.350 4.350 3.737 0.613 RESID 121 (V): C 173.419 173.419 172.990 0.429 RESID 121 (V): CA 61.410 61.410 60.455 0.955 RESID 121 (V): CB 33.280 33.280 33.654 -0.374 RESID 121 (V): H 7.929 7.929 8.550 -0.621 RESID 122 (F): N 124.384 124.384 127.277 -2.893 RESID 122 (F): HA 5.420 5.420 5.230 0.190 RESID 122 (F): C 174.876 174.876 174.783 0.093 RESID 122 (F): CA 55.320 55.320 54.359 0.961 RESID 122 (F): CB 44.540 44.540 42.471 2.069 RESID 122 (F): H 8.910 8.910 8.528 0.382 RESID 123 (T): N 112.451 112.451 112.630 -0.179 RESID 123 (T): HA 5.147 5.147 4.711 0.436 RESID 123 (T): C 174.096 174.096 173.533 0.563 RESID 123 (T): CA 61.843 61.843 60.119 1.724 RESID 123 (T): CB 71.218 71.218 70.335 0.883 RESID 123 (T): H 8.668 8.668 9.046 -0.378 RESID 124 (A): N 128.922 128.922 126.144 2.778 RESID 124 (A): HA 4.720 4.720 4.439 0.281 RESID 124 (A): C 177.168 177.168 176.754 0.414 RESID 124 (A): CA 50.890 50.890 50.741 0.149 RESID 124 (A): CB 21.100 21.100 21.379 -0.279 RESID 124 (A): H 9.180 9.180 8.300 0.880 RESID 125 (F): N 115.427 115.427 118.249 -2.822 RESID 125 (F): HA 4.290 4.290 4.481 -0.191 RESID 125 (F): C 174.703 174.703 175.886 -1.183 RESID 125 (F): CA 60.470 60.470 58.140 2.330 RESID 125 (F): CB 38.060 38.060 39.368 -1.308 RESID 125 (F): H 8.560 8.560 7.808 0.752 RESID 126 (D): N 115.745 115.745 119.628 -3.883 RESID 126 (D): HA 4.843 4.843 4.928 -0.085 RESID 126 (D): C 176.532 176.532 176.188 0.344 RESID 126 (D): CA 53.445 53.445 53.471 -0.027 RESID 126 (D): CB 44.070 44.070 44.018 0.052 RESID 126 (D): H 7.417 7.417 7.700 -0.283 RESID 127 (V): N 121.923 121.923 125.174 -3.251 RESID 127 (V): HA 3.590 3.590 3.572 0.018 RESID 127 (V): C 176.863 176.863 177.087 -0.224 RESID 127 (V): CA 65.630 65.630 67.075 -1.445 RESID 127 (V): CB 31.830 31.830 31.945 -0.115 RESID 127 (V): H 8.508 8.508 8.647 -0.139 RESID 128 (N): N 118.851 118.851 116.933 1.918 RESID 128 (N): HA 4.476 4.476 4.324 0.152 RESID 128 (N): C 178.251 178.251 177.392 0.859 RESID 128 (N): CA 56.258 56.258 55.916 0.342 RESID 128 (N): CB 37.977 37.977 38.114 -0.137 RESID 128 (N): H 8.207 8.207 8.444 -0.237 RESID 129 (L): N 122.549 122.549 120.066 2.483 RESID 129 (L): HA 4.210 4.210 3.722 0.488 RESID 129 (L): C 178.003 178.003 177.603 0.400 RESID 129 (L): CA 57.190 57.190 57.748 -0.558 RESID 129 (L): CB 41.790 41.790 41.578 0.212 RESID 129 (L): H 8.223 8.223 7.958 0.265 RESID 130 (A): N 120.036 120.036 121.904 -1.868 RESID 130 (A): HA 3.310 3.310 3.662 -0.352 RESID 130 (A): C 178.172 178.172 178.901 -0.729 RESID 130 (A): CA 55.780 55.780 54.998 0.782 RESID 130 (A): CB 19.070 19.070 17.815 1.255 RESID 130 (A): H 7.360 7.360 8.040 -0.680 RESID 131 (A): N 116.989 116.989 119.919 -2.930 RESID 131 (A): HA 3.710 3.710 3.961 -0.251 RESID 131 (A): C 180.163 180.163 179.924 0.239 RESID 131 (A): CA 55.780 55.780 54.704 1.076 RESID 131 (A): CB 17.830 17.830 18.002 -0.172 RESID 131 (A): H 7.360 7.360 8.400 -1.040 RESID 132 (E): N 119.462 119.462 119.818 -0.356 RESID 132 (E): HA 3.888 3.888 3.950 -0.062 RESID 132 (E): C 179.243 179.243 178.771 0.472 RESID 132 (E): CA 59.539 59.539 59.257 0.283 RESID 132 (E): CB 29.539 29.539 29.217 0.322 RESID 132 (E): H 7.673 7.673 7.960 -0.287 RESID 133 (I): N 123.218 123.218 120.625 2.593 RESID 133 (I): HA 2.780 2.780 3.602 -0.822 RESID 133 (I): C 177.421 177.421 178.368 -0.947 RESID 133 (I): CA 66.490 66.490 65.228 1.262 RESID 133 (I): CB 36.650 36.650 37.591 -0.941 RESID 133 (I): H 8.154 8.154 7.837 0.317 RESID 134 (I): N 118.244 118.244 119.380 -1.136 RESID 134 (I): HA 3.540 3.540 3.507 0.033 RESID 134 (I): C 179.385 179.385 177.747 1.638 RESID 134 (I): CA 63.280 63.280 64.703 -1.423 RESID 134 (I): CB 36.100 36.100 36.962 -0.862 RESID 134 (I): H 7.376 7.376 8.065 -0.689 RESID 135 (L): N 123.061 123.061 120.260 2.801 RESID 135 (L): HA 4.190 4.190 3.907 0.283 RESID 135 (L): C 179.858 179.858 178.945 0.913 RESID 135 (L): CA 58.190 58.190 58.494 -0.304 RESID 135 (L): CB 41.860 41.860 41.938 -0.077 RESID 135 (L): H 8.036 8.036 8.094 -0.058 RESID 136 (T): N 119.647 119.647 115.305 4.342 RESID 136 (T): HA 3.725 3.725 3.915 -0.190 RESID 136 (T): C 176.088 176.088 176.423 -0.335 RESID 136 (T): CA 58.601 58.601 67.397 -8.796 RESID 136 (T): CB 67.976 67.976 69.034 -1.058 RESID 136 (T): H 8.508 8.508 8.404 0.104 RESID 137 (L): N 123.182 123.182 121.626 1.556 RESID 137 (L): HA 3.740 3.740 4.016 -0.276 RESID 137 (L): C 178.341 178.341 178.985 -0.644 RESID 137 (L): CA 58.260 58.260 58.417 -0.157 RESID 137 (L): CB 41.550 41.550 41.367 0.183 RESID 137 (L): H 8.520 8.520 8.609 -0.089 RESID 138 (G): N 105.266 105.266 105.446 -0.180 RESID 138 (G): C 176.973 176.973 176.345 0.628 RESID 138 (G): CA 47.351 47.351 46.989 0.362 RESID 138 (G): H 7.858 7.858 7.978 -0.120 RESID 139 (Q): N 123.485 123.485 122.001 1.484 RESID 139 (Q): C 177.891 177.891 178.689 -0.798 RESID 139 (Q): CA 58.601 58.601 58.710 -0.109 RESID 139 (Q): CB 28.133 28.133 28.353 -0.220 RESID 139 (Q): H 8.195 8.195 8.575 -0.380 RESID 140 (A): N 122.754 122.754 121.936 0.818 RESID 140 (A): HA 3.709 3.709 4.288 -0.579 RESID 140 (A): C 178.987 178.987 179.397 -0.410 RESID 140 (A): CA 55.780 55.780 54.701 1.079 RESID 140 (A): CB 17.410 17.410 18.491 -1.081 RESID 140 (A): H 8.530 8.530 8.602 -0.072 RESID 141 (F): N 116.275 116.275 120.607 -4.332 RESID 141 (F): HA 4.090 4.090 4.674 -0.584 RESID 141 (F): C 178.129 178.129 176.955 1.174 RESID 141 (F): CA 61.240 61.240 58.965 2.275 RESID 141 (F): CB 39.383 39.383 39.412 -0.029 RESID 141 (F): H 7.920 7.920 8.339 -0.419 RESID 142 (E): N 119.967 119.967 119.518 0.449 RESID 142 (E): HA 4.227 4.227 3.607 0.620 RESID 142 (E): C 179.250 179.250 178.141 1.109 RESID 142 (E): CA 59.539 59.539 58.298 1.241 RESID 142 (E): CB 29.539 29.539 29.892 -0.353 RESID 142 (E): H 7.713 7.713 8.145 -0.432 RESID 143 (V): N 120.189 120.189 118.720 1.469 RESID 143 (V): HA 3.683 3.683 3.598 0.085 RESID 143 (V): C 178.066 178.066 175.454 2.612 RESID 143 (V): CA 66.570 66.570 63.974 2.596 RESID 143 (V): CB 31.883 31.883 31.855 0.028 RESID 143 (V): H 8.608 8.608 7.639 0.969 RESID 144 (A): N 121.753 121.753 118.181 3.572 RESID 144 (A): HA 4.000 4.000 3.941 0.059 RESID 144 (A): C 180.776 180.776 177.396 3.380 RESID 144 (A): CA 55.780 55.780 52.601 3.179 RESID 144 (A): CB 18.770 18.770 16.296 2.474 RESID 144 (A): H 8.399 8.399 7.335 1.064 RESID 145 (Y): N 119.962 119.962 119.284 0.678 RESID 145 (Y): HA 4.190 4.190 4.073 0.117 RESID 145 (Y): C 177.645 177.645 177.597 0.048 RESID 145 (Y): CA 60.880 60.880 62.675 -1.795 RESID 145 (Y): CB 37.980 37.980 38.268 -0.288 RESID 145 (Y): H 8.190 8.190 8.032 0.158 N HA C CA CB H RESID 15 (I): ----- -0.068 -0.201 1.975 2.825 ----- RESID 16 (A): 1.154 0.025 0.229 0.482 0.525 0.347 RESID 17 (Q): 1.789 0.132 -1.189 -0.249 0.028 -0.540 RESID 18 (S): -2.517 -0.560 0.375 0.990 -0.814 -0.351 RESID 19 (C): -0.231 -0.181 7.457 -0.968 -1.366 -0.019 RESID 20 (D): 2.751 ----- ----- -0.659 -2.393 -0.204 RESID 21 (Y): 1.144 -0.004 1.511 0.366 -0.428 0.304 RESID 22 (K): 1.215 -0.099 0.337 0.744 0.351 0.062 RESID 23 (A): -4.126 0.397 -0.972 1.667 -1.006 0.112 RESID 24 (A): -1.119 0.439 0.796 0.663 -0.279 -0.026 RESID 25 (Y): -2.345 0.602 ----- -4.922 1.240 -0.251 RESID 26 (L): -1.878 -0.475 -0.984 0.908 -2.404 0.112 RESID 27 (G): 0.279 ----- 4.513 -1.810 ----- -1.922 RESID 28 (S): -3.291 0.241 ----- -0.875 -1.120 -0.576 RESID 29 (M): -1.043 -0.126 0.023 1.177 1.905 -0.214 RESID 30 (L): 3.669 -0.535 0.261 2.687 -0.125 0.326 RESID 31 (I): 1.486 -0.055 0.318 -1.823 -0.639 0.023 RESID 32 (K): ----- 0.129 -0.319 2.436 0.325 ----- RESID 33 (E): 1.408 0.466 -0.935 -2.378 2.057 -0.679 RESID 34 (L): 6.534 -0.532 1.248 0.804 -1.037 0.738 RESID 35 (R): 2.815 -0.123 0.890 -0.456 -0.802 0.449 RESID 36 (G): -6.339 ----- ----- 1.004 ----- -1.174 RESID 37 (T): ----- -0.003 0.823 2.326 -0.644 ----- RESID 38 (E): 0.542 0.185 1.710 0.609 0.576 0.014 RESID 39 (S): 2.669 ----- -0.131 1.238 ----- -0.098 RESID 40 (T): ----- 0.259 -0.716 0.115 -0.183 ----- RESID 41 (Q): 1.116 -0.282 -0.003 1.932 -0.329 0.013 RESID 42 (D): -0.187 0.056 -0.424 0.155 1.442 0.002 RESID 43 (A): -1.926 0.078 0.590 -0.464 1.076 -0.435 RESID 44 (C): -2.129 -0.006 -0.742 1.835 1.272 -0.476 RESID 45 (A): -0.948 0.054 -5.733 0.285 -0.269 -0.702 RESID 46 (K): -0.413 0.012 0.585 ----- ----- 0.100 RESID 47 (M): -0.208 0.036 1.107 -1.722 -1.419 0.446 RESID 48 (R): 0.532 -0.045 1.300 1.940 0.447 -0.250 RESID 49 (A): 1.495 -0.428 0.499 0.444 -1.240 -0.437 RESID 50 (N): -2.254 -0.043 -0.107 -0.034 0.061 -0.245 RESID 51 (C): -1.097 -0.118 -0.097 2.969 0.164 -0.587 RESID 52 (Q): -2.012 0.224 ----- -1.766 1.159 -0.373 RESID 53 (K): -0.861 ----- ----- -0.297 0.417 -0.439 RESID 55 (T): ----- 0.310 ----- -2.351 0.229 ----- RESID 56 (E): 2.413 -0.045 -1.519 -0.711 0.535 -0.153 RESID 57 (Q): -0.862 -0.033 -1.060 -0.033 0.360 -0.281 RESID 58 (M): -0.450 0.095 0.499 -2.195 -0.721 0.221 RESID 59 (K): 4.793 -0.321 0.306 1.211 1.424 0.358 RESID 60 (K): -0.291 -0.076 0.671 0.418 -0.738 -0.373 RESID 61 (V): 3.591 -0.106 0.339 1.363 -0.240 0.201 RESID 62 (P): ----- 0.018 0.401 0.274 -0.645 ----- RESID 63 (T): 0.424 -0.072 1.146 0.270 -0.963 -0.227 RESID 64 (I): 0.474 ----- ----- -1.002 0.928 0.564 RESID 65 (I): ----- 0.630 0.791 -1.135 1.138 ----- RESID 66 (L): -20.257 -0.072 -1.054 -0.622 1.179 0.331 RESID 67 (S): 0.276 0.429 1.421 0.051 0.573 0.012 RESID 68 (V): 2.373 0.077 0.561 1.889 0.178 0.389 RESID 69 (S): -1.693 0.008 -1.579 1.300 2.606 -0.011 RESID 70 (A): -9.533 -0.031 -0.152 -0.321 0.281 -0.245 RESID 71 (K): -0.502 -0.147 1.013 1.515 0.635 0.049 RESID 72 (G): 0.715 ----- ----- 0.203 ----- -0.093 RESID 73 (V): 4.929 -0.121 ----- 1.363 0.668 0.410 RESID 74 (K): 2.619 0.077 ----- 0.613 0.431 0.051 RESID 75 (F): 1.285 0.222 ----- -2.837 -0.986 -0.675 RESID 76 (I): -0.308 0.294 1.071 -0.456 0.127 0.560 RESID 77 (D): 1.882 -0.336 1.967 2.929 0.419 0.645 RESID 78 (A): 0.008 -0.309 -0.341 0.793 0.231 -0.089 RESID 79 (T): -1.836 0.003 -0.285 -0.508 0.254 0.345 RESID 80 (N): 2.361 0.008 ----- 0.734 -0.161 0.756 RESID 81 (K): -3.189 ----- -0.939 0.254 -1.135 -0.445 RESID 82 (N): 0.117 -0.036 0.937 0.301 -1.228 0.419 RESID 83 (I): 2.740 -0.199 0.940 1.789 -0.236 0.351 RESID 84 (I): 2.117 -0.286 -0.410 1.896 0.319 0.685 RESID 85 (A): -1.597 ----- -0.450 -0.963 ----- -1.065 RESID 87 (H): ----- 0.337 1.092 ----- 0.632 ----- RESID 88 (E): 4.985 0.318 0.996 -0.857 -0.092 0.177 RESID 89 (I): -0.102 0.044 -1.499 -2.079 0.477 -0.986 RESID 90 (R): 1.645 0.053 0.372 -0.333 -0.537 -0.653 RESID 91 (N): -0.612 0.472 -1.224 -1.594 0.206 0.176 RESID 92 (I): -0.703 1.231 -0.364 -0.849 2.958 -0.360 RESID 93 (S): -2.844 0.445 6.604 -3.405 2.390 1.119 RESID 94 (C): -2.531 -0.739 1.483 1.845 -4.473 0.825 RESID 95 (A): -1.807 -0.141 3.075 0.456 -2.425 -0.058 RESID 96 (A): -1.229 -0.009 0.802 0.586 0.496 0.387 RESID 97 (Q): -2.556 0.394 1.254 1.014 2.018 0.212 RESID 98 (D): 3.604 ----- -0.657 0.207 0.778 0.072 RESID 99 (P): ----- -0.164 0.413 -0.037 0.393 ----- RESID 100 (E): -2.795 0.112 0.703 -1.533 2.090 -0.072 RESID 101 (D): 0.086 -0.345 -1.901 0.657 -0.181 -0.243 RESID 102 (L): 2.026 0.074 -0.186 0.637 0.638 0.877 RESID 103 (S): 0.368 0.085 -0.953 0.212 0.662 -0.481 RESID 104 (T): 3.732 0.384 8.060 0.574 -1.242 0.935 RESID 105 (F): -1.424 0.455 6.860 -0.040 -0.084 0.189 RESID 106 (A): -5.530 ----- 0.422 ----- ----- -0.018 RESID 107 (Y): -8.432 -0.406 7.504 2.424 -0.399 -0.298 RESID 108 (I): 2.879 0.693 0.417 0.805 0.410 0.204 RESID 109 (T): 2.149 0.886 -0.074 -1.865 ----- 1.586 RESID 110 (K): 0.939 0.199 0.448 -0.862 1.554 -0.666 RESID 111 (D): 4.167 -0.062 -1.736 -0.712 1.107 0.326 RESID 112 (L): 5.105 -0.450 1.182 -0.627 -0.349 -0.158 RESID 113 (K): -0.006 -0.111 1.443 2.731 0.319 -0.034 RESID 114 (S): -0.587 ----- ----- 0.071 3.513 -0.175 RESID 115 (N): ----- -0.272 -0.389 -0.481 -1.180 ----- RESID 116 (H): 1.622 0.244 0.095 -0.593 0.919 -0.082 RESID 117 (H): -2.594 0.875 0.052 -0.688 3.679 -0.465 RESID 118 (Y): -7.770 0.042 -1.021 -0.020 1.621 1.134 RESID 119 (C): -0.510 0.707 7.358 -0.236 1.000 0.198 RESID 120 (H): -12.196 0.025 7.355 1.112 2.085 0.120 RESID 121 (V): -2.243 0.613 0.429 0.955 -0.374 -0.621 RESID 122 (F): -2.893 0.190 0.093 0.961 2.069 0.382 RESID 123 (T): -0.179 0.436 0.563 1.724 0.883 -0.378 RESID 124 (A): 2.778 0.281 0.414 0.149 -0.279 0.880 RESID 125 (F): -2.822 -0.191 -1.183 2.330 -1.308 0.752 RESID 126 (D): -3.883 -0.085 0.344 -0.027 0.052 -0.283 RESID 127 (V): -3.251 0.018 -0.224 -1.445 -0.115 -0.139 RESID 128 (N): 1.918 0.152 0.859 0.342 -0.137 -0.237 RESID 129 (L): 2.483 0.488 0.400 -0.558 0.212 0.265 RESID 130 (A): -1.868 -0.352 -0.729 0.782 1.255 -0.680 RESID 131 (A): -2.930 -0.251 0.239 1.076 -0.172 -1.040 RESID 132 (E): -0.356 -0.062 0.472 0.283 0.322 -0.287 RESID 133 (I): 2.593 -0.822 -0.947 1.262 -0.941 0.317 RESID 134 (I): -1.136 0.033 1.638 -1.423 -0.862 -0.689 RESID 135 (L): 2.801 0.283 0.913 -0.304 -0.077 -0.058 RESID 136 (T): 4.342 -0.190 -0.335 -8.796 -1.058 0.104 RESID 137 (L): 1.556 -0.276 -0.644 -0.157 0.183 -0.089 RESID 138 (G): -0.180 ----- 0.628 0.362 ----- -0.120 RESID 139 (Q): 1.484 ----- -0.798 -0.109 -0.220 -0.380 RESID 140 (A): 0.818 -0.579 -0.410 1.079 -1.081 -0.072 RESID 141 (F): -4.332 -0.584 1.174 2.275 -0.029 -0.419 RESID 142 (E): 0.449 0.620 1.109 1.241 -0.353 -0.432 RESID 143 (V): 1.469 0.085 2.612 2.596 0.028 0.969 RESID 144 (A): 3.572 0.059 3.380 3.179 2.474 1.064 RESID 145 (Y): 0.678 0.117 0.048 -1.795 -0.288 0.158 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 120 Average Difference: 0.291 +/- 3.489 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 121 Average Difference: -0.036 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 2.147 ppm Count: 116 Average Difference: -0.646 +/- 2.057 ppm DATA CS_STAT_INFO CA RMS: 1.608 ppm Count: 127 Average Difference: -0.170 +/- 1.606 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 121 Average Difference: -0.201 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 120 Average Difference: 0.017 +/- 0.525 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 122.324 -1.546 RESID 13 (K): C 176.476 176.476 177.144 -0.668 RESID 13 (K): CA 58.601 58.601 56.334 2.267 RESID 13 (K): CB 32.820 32.820 32.177 0.643 RESID 13 (K): H 7.984 7.984 8.082 -0.098 RESID 15 (I): HA 3.820 3.820 3.967 -0.147 RESID 15 (I): C 176.376 176.376 176.566 -0.190 RESID 15 (I): CA 63.570 63.570 63.085 0.485 RESID 15 (I): CB 39.380 39.380 38.020 1.359 RESID 16 (A): N 121.364 121.364 119.709 1.655 RESID 16 (A): HA 4.438 4.438 4.507 -0.069 RESID 16 (A): C 177.494 177.494 177.639 -0.145 RESID 16 (A): CA 52.976 52.976 52.733 0.242 RESID 16 (A): CB 20.333 20.333 20.450 -0.117 RESID 16 (A): H 8.081 8.081 7.809 0.272 RESID 17 (Q): N 118.109 118.109 116.093 2.016 RESID 17 (Q): HA 4.573 4.573 4.581 -0.008 RESID 17 (Q): C 173.632 173.632 174.506 -0.874 RESID 17 (Q): CA 54.851 54.851 54.909 -0.058 RESID 17 (Q): CB 30.477 30.477 30.586 -0.109 RESID 17 (Q): H 7.550 7.550 8.063 -0.513 RESID 18 (S): N 112.384 112.384 114.316 -1.932 RESID 18 (S): HA 4.388 4.388 4.790 -0.402 RESID 18 (S): C 173.780 173.780 172.070 1.710 RESID 18 (S): CA 57.664 57.664 57.982 -0.318 RESID 18 (S): CB 65.164 65.164 65.380 -0.216 RESID 18 (S): H 7.666 7.666 7.990 -0.324 RESID 19 (C): N 120.116 120.116 120.263 -0.147 RESID 19 (C): HA 4.330 4.330 4.643 -0.313 RESID 19 (C): C 180.387 180.387 172.860 7.527 RESID 19 (C): CA 58.601 58.601 56.543 2.058 RESID 19 (C): CB 30.008 30.008 30.719 -0.711 RESID 19 (C): H 8.835 8.835 8.742 0.093 RESID 20 (D): N 124.416 124.416 122.020 2.396 RESID 20 (D): CA 52.976 52.976 53.368 -0.392 RESID 20 (D): CB 42.195 42.195 44.812 -2.617 RESID 20 (D): H 7.847 7.847 7.658 0.189 RESID 21 (Y): N 121.296 121.296 119.747 1.549 RESID 21 (Y): HA 4.730 4.730 4.700 0.030 RESID 21 (Y): C 175.793 175.793 174.483 1.310 RESID 21 (Y): CA 57.200 57.200 56.597 0.603 RESID 21 (Y): CB 43.240 43.240 43.134 0.106 RESID 21 (Y): H 9.070 9.070 8.610 0.460 RESID 22 (K): N 122.820 122.820 120.771 2.049 RESID 22 (K): HA 5.192 5.192 5.192 -0.000 RESID 22 (K): C 175.793 175.793 175.476 0.317 RESID 22 (K): CA 56.258 56.258 55.533 0.725 RESID 22 (K): CB 33.758 33.758 33.744 0.014 RESID 22 (K): H 8.711 8.711 8.532 0.179 RESID 23 (A): N 123.073 123.073 124.548 -1.475 RESID 23 (A): HA 4.730 4.730 3.756 0.974 RESID 23 (A): C 174.515 174.515 174.872 -0.357 RESID 23 (A): CA 51.570 51.570 50.714 0.856 RESID 23 (A): CB 21.628 21.628 22.943 -1.315 RESID 23 (A): H 8.727 8.727 8.660 0.067 RESID 24 (A): N 122.486 122.486 122.552 -0.066 RESID 24 (A): HA 5.181 5.181 4.937 0.244 RESID 24 (A): C 176.835 176.835 176.218 0.617 RESID 24 (A): CA 51.570 51.570 51.484 0.086 RESID 24 (A): CB 20.120 20.120 20.487 -0.367 RESID 24 (A): H 8.675 8.675 8.623 0.052 RESID 25 (Y): N 122.698 122.698 126.043 -3.345 RESID 25 (Y): HA 5.010 5.010 4.329 0.681 RESID 25 (Y): CA 54.340 54.340 55.573 -1.233 RESID 25 (Y): CB 39.850 39.850 38.460 1.390 RESID 25 (Y): H 8.270 8.270 8.470 -0.200 RESID 26 (L): N 127.997 127.997 129.053 -1.056 RESID 26 (L): HA 3.920 3.920 3.991 -0.071 RESID 26 (L): C 175.983 175.983 176.834 -0.851 RESID 26 (L): CA 56.726 56.726 56.364 0.362 RESID 26 (L): CB 41.070 41.070 42.926 -1.856 RESID 26 (L): H 8.700 8.700 8.005 0.695 RESID 27 (G): N 102.901 102.901 101.411 1.490 RESID 27 (G): C 176.219 176.219 171.615 4.604 RESID 27 (G): CA 43.601 43.601 45.158 -1.557 RESID 27 (G): H 5.891 5.891 7.714 -1.823 RESID 28 (S): N 111.551 111.551 114.940 -3.389 RESID 28 (S): HA 5.785 5.785 5.406 0.379 RESID 28 (S): CA 56.258 56.258 57.158 -0.900 RESID 28 (S): CB 65.632 65.632 66.308 -0.676 RESID 28 (S): H 7.981 7.981 8.337 -0.356 RESID 29 (M): N 119.493 119.493 121.142 -1.649 RESID 29 (M): HA 4.725 4.725 4.820 -0.095 RESID 29 (M): C 174.143 174.143 174.838 -0.695 RESID 29 (M): CA 54.036 54.036 52.767 1.269 RESID 29 (M): CB 37.268 37.268 35.340 1.928 RESID 29 (M): H 8.704 8.704 8.948 -0.244 RESID 30 (L): N 128.150 128.150 123.999 4.151 RESID 30 (L): HA 3.785 3.785 3.477 0.308 RESID 30 (L): C 175.857 175.857 175.119 0.738 RESID 30 (L): CA 56.250 56.250 54.002 2.248 RESID 30 (L): CB 42.660 42.660 41.680 0.980 RESID 30 (L): H 8.630 8.630 8.432 0.198 RESID 31 (I): N 127.723 127.723 127.412 0.311 RESID 31 (I): HA 4.190 4.190 4.017 0.173 RESID 31 (I): C 174.881 174.881 175.209 -0.328 RESID 31 (I): CA 57.660 57.660 58.834 -1.173 RESID 31 (I): CB 37.110 37.110 35.349 1.761 RESID 31 (I): H 8.560 8.560 8.253 0.307 RESID 32 (K): HA 4.055 4.055 3.691 0.364 RESID 32 (K): C 176.272 176.272 176.679 -0.407 RESID 32 (K): CA 58.601 58.601 58.934 -0.333 RESID 32 (K): CB 32.820 32.820 32.582 0.238 RESID 33 (E): N 118.638 118.638 119.298 -0.660 RESID 33 (E): HA 4.388 4.388 4.264 0.124 RESID 33 (E): C 173.962 173.962 174.968 -1.006 RESID 33 (E): CA 54.851 54.851 55.462 -0.611 RESID 33 (E): CB 30.945 30.945 29.115 1.830 RESID 33 (E): H 7.723 7.723 8.208 -0.485 RESID 34 (L): N 126.535 126.535 127.067 -0.532 RESID 34 (L): HA 3.945 3.945 4.170 -0.225 RESID 34 (L): C 176.870 176.870 176.465 0.405 RESID 34 (L): CA 54.850 54.850 54.498 0.352 RESID 34 (L): CB 41.720 41.720 41.888 -0.168 RESID 34 (L): H 8.446 8.446 8.134 0.312 RESID 35 (R): N 128.447 128.447 125.397 3.050 RESID 35 (R): HA 4.555 4.555 4.575 -0.020 RESID 35 (R): C 176.110 176.110 176.059 0.051 RESID 35 (R): CA 54.851 54.851 54.839 0.012 RESID 35 (R): CB 30.477 30.477 31.057 -0.580 RESID 35 (R): H 8.680 8.680 8.021 0.659 RESID 36 (G): N 107.406 107.406 112.539 -5.133 RESID 36 (G): CA 45.906 45.906 44.926 0.980 RESID 36 (G): H 7.182 7.182 8.587 -1.405 RESID 37 (T): HA 4.060 4.060 4.101 -0.041 RESID 37 (T): C 176.634 176.634 176.285 0.349 RESID 37 (T): CA 65.632 65.632 63.914 1.718 RESID 37 (T): CB 68.445 68.445 68.988 -0.543 RESID 38 (E): N 122.251 122.251 122.185 0.066 RESID 38 (E): HA 4.126 4.126 3.956 0.170 RESID 38 (E): C 179.981 179.981 178.546 1.435 RESID 38 (E): CA 60.008 60.008 59.715 0.293 RESID 38 (E): CB 29.539 29.539 29.088 0.451 RESID 38 (E): H 8.450 8.450 8.726 -0.276 RESID 39 (S): N 115.966 115.966 113.796 2.170 RESID 39 (S): C 175.991 175.991 176.268 -0.277 RESID 39 (S): CA 62.820 62.820 62.779 0.041 RESID 39 (S): H 7.522 7.522 7.741 -0.219 RESID 40 (T): HA 4.049 4.049 3.934 0.115 RESID 40 (T): C 175.972 175.972 176.746 -0.774 RESID 40 (T): CA 66.101 66.101 65.362 0.738 RESID 40 (T): CB 67.976 67.976 68.334 -0.358 RESID 41 (Q): N 120.354 120.354 121.211 -0.857 RESID 41 (Q): HA 3.759 3.759 4.024 -0.265 RESID 41 (Q): C 178.483 178.483 177.935 0.548 RESID 41 (Q): CA 60.476 60.476 59.051 1.425 RESID 41 (Q): CB 28.133 28.133 28.105 0.028 RESID 41 (Q): H 8.271 8.271 8.482 -0.211 RESID 42 (D): N 120.757 120.757 120.864 -0.107 RESID 42 (D): HA 4.359 4.359 4.388 -0.029 RESID 42 (D): C 177.480 177.480 177.913 -0.433 RESID 42 (D): CA 57.664 57.664 57.196 0.468 RESID 42 (D): CB 42.195 42.195 40.892 1.303 RESID 42 (D): H 7.954 7.954 8.126 -0.172 RESID 43 (A): N 120.587 120.587 122.010 -1.423 RESID 43 (A): HA 3.990 3.990 4.167 -0.177 RESID 43 (A): C 179.767 179.767 179.969 -0.202 RESID 43 (A): CA 55.320 55.320 54.829 0.491 RESID 43 (A): CB 19.230 19.230 18.249 0.981 RESID 43 (A): H 7.842 7.842 8.356 -0.514 RESID 44 (C): N 115.428 115.428 118.893 -3.465 RESID 44 (C): HA 3.895 3.895 4.072 -0.177 RESID 44 (C): C 176.076 176.076 176.439 -0.363 RESID 44 (C): CA 64.695 64.695 62.628 2.067 RESID 44 (C): CB 27.664 27.664 26.919 0.745 RESID 44 (C): H 7.900 7.900 8.308 -0.408 RESID 45 (A): N 120.487 120.487 122.967 -2.480 RESID 45 (A): HA 4.000 4.000 3.992 0.008 RESID 45 (A): C 173.506 173.506 179.264 -5.758 RESID 45 (A): CA 55.320 55.320 55.365 -0.045 RESID 45 (A): CB 17.940 17.940 18.242 -0.302 RESID 45 (A): H 7.250 7.250 8.104 -0.854 RESID 46 (K): N 119.267 119.267 119.245 0.022 RESID 46 (K): HA 3.947 3.947 3.956 -0.009 RESID 46 (K): C 179.561 179.561 178.799 0.762 RESID 46 (K): H 8.102 8.102 8.216 -0.114 RESID 47 (M): N 118.009 118.009 118.373 -0.364 RESID 47 (M): HA 4.214 4.214 4.126 0.088 RESID 47 (M): C 179.526 179.526 177.771 1.755 RESID 47 (M): CA 57.195 57.195 58.992 -1.798 RESID 47 (M): CB 30.945 30.945 32.417 -1.472 RESID 47 (M): H 8.585 8.585 7.913 0.672 RESID 48 (R): N 119.962 119.962 120.341 -0.379 RESID 48 (R): HA 3.856 3.856 3.916 -0.060 RESID 48 (R): C 178.875 178.875 177.120 1.755 RESID 48 (R): CA 60.945 60.945 58.719 2.225 RESID 48 (R): CB 30.477 30.477 29.447 1.030 RESID 48 (R): H 8.190 8.190 8.399 -0.209 RESID 49 (A): N 120.640 120.640 117.061 3.579 RESID 49 (A): HA 3.743 3.743 4.141 -0.398 RESID 49 (A): C 180.169 180.169 179.516 0.653 RESID 49 (A): CA 54.851 54.851 54.075 0.776 RESID 49 (A): CB 17.821 17.821 19.197 -1.376 RESID 49 (A): H 7.671 7.671 7.874 -0.203 RESID 50 (N): N 116.063 116.063 118.477 -2.414 RESID 50 (N): HA 4.474 4.474 4.514 -0.040 RESID 50 (N): C 177.084 177.084 177.257 -0.173 RESID 50 (N): CA 55.789 55.789 55.432 0.357 RESID 50 (N): CB 38.914 38.914 38.646 0.268 RESID 50 (N): H 7.893 7.893 8.248 -0.355 RESID 51 (C): N 116.884 116.884 117.494 -0.610 RESID 51 (C): HA 4.306 4.306 4.404 -0.098 RESID 51 (C): C 175.002 175.002 175.386 -0.384 RESID 51 (C): CA 61.414 61.414 58.170 3.244 RESID 51 (C): CB 27.664 27.664 27.180 0.484 RESID 51 (C): H 7.770 7.770 8.391 -0.621 RESID 52 (Q): N 117.831 117.831 120.705 -2.874 RESID 52 (Q): HA 4.228 4.228 4.252 -0.024 RESID 52 (Q): CA 56.726 56.726 57.019 -0.292 RESID 52 (Q): CB 29.070 29.070 27.754 1.316 RESID 52 (Q): H 7.796 7.796 8.163 -0.367 RESID 53 (K): N 118.841 118.841 119.701 -0.860 RESID 53 (K): CA 57.195 57.195 57.922 -0.727 RESID 53 (K): CB 33.289 33.289 32.481 0.808 RESID 53 (K): H 7.686 7.686 7.632 0.054 RESID 55 (T): HA 4.304 4.304 3.931 0.373 RESID 55 (T): CA 63.757 63.757 65.797 -2.040 RESID 55 (T): CB 68.914 68.914 68.291 0.623 RESID 56 (E): N 120.861 120.861 119.078 1.783 RESID 56 (E): HA 4.147 4.147 3.972 0.175 RESID 56 (E): C 177.656 177.656 179.057 -1.401 RESID 56 (E): CA 58.133 58.133 59.657 -1.524 RESID 56 (E): CB 30.008 30.008 28.076 1.931 RESID 56 (E): H 8.311 8.311 8.964 -0.653 RESID 57 (Q): N 118.397 118.397 119.328 -0.931 RESID 57 (Q): HA 4.142 4.142 4.294 -0.152 RESID 57 (Q): C 177.275 177.275 177.494 -0.219 RESID 57 (Q): CA 57.664 57.664 57.827 -0.163 RESID 57 (Q): CB 29.070 29.070 28.994 0.076 RESID 57 (Q): H 7.899 7.899 7.705 0.194 RESID 58 (M): N 118.897 118.897 118.696 0.201 RESID 58 (M): HA 4.350 4.350 4.225 0.125 RESID 58 (M): C 177.172 177.172 177.720 -0.548 RESID 58 (M): CA 56.726 56.726 58.330 -1.604 RESID 58 (M): CB 32.196 32.196 32.881 -0.685 RESID 58 (M): H 8.036 8.036 7.998 0.038 RESID 59 (K): N 119.779 119.779 117.415 2.364 RESID 59 (K): HA 4.231 4.231 4.031 0.200 RESID 59 (K): C 176.676 176.676 176.610 0.066 RESID 59 (K): CA 57.195 57.195 58.025 -0.830 RESID 59 (K): CB 32.820 32.820 32.353 0.467 RESID 59 (K): H 7.901 7.901 8.080 -0.179 RESID 60 (K): N 119.993 119.993 117.399 2.594 RESID 60 (K): HA 4.335 4.335 4.467 -0.132 RESID 60 (K): C 176.336 176.336 174.656 1.680 RESID 60 (K): CA 56.258 56.258 55.614 0.644 RESID 60 (K): CB 32.820 32.820 33.036 -0.216 RESID 60 (K): H 7.877 7.877 7.334 0.543 RESID 61 (V): N 122.649 122.649 119.693 2.956 RESID 61 (V): HA 4.380 4.380 4.875 -0.495 RESID 61 (V): C 174.210 174.210 174.228 -0.018 RESID 61 (V): CA 60.000 60.000 57.983 2.017 RESID 61 (V): CB 32.350 32.350 33.337 -0.987 RESID 61 (V): H 7.708 7.708 8.163 -0.455 RESID 62 (P): HA 4.663 4.663 4.728 -0.065 RESID 62 (P): C 176.656 176.656 176.556 0.100 RESID 62 (P): CA 62.820 62.820 62.602 0.217 RESID 62 (P): CB 31.883 31.883 32.523 -0.640 RESID 63 (T): N 117.155 117.155 117.404 -0.249 RESID 63 (T): HA 4.830 4.830 4.850 -0.020 RESID 63 (T): C 174.682 174.682 174.088 0.594 RESID 63 (T): CA 62.820 62.820 63.156 -0.335 RESID 63 (T): CB 69.382 69.382 70.142 -0.760 RESID 63 (T): H 8.303 8.303 8.631 -0.328 RESID 64 (I): N 121.004 121.004 120.372 0.632 RESID 64 (I): CA 58.600 58.600 59.729 -1.129 RESID 64 (I): CB 42.690 42.690 42.107 0.583 RESID 64 (I): H 9.348 9.348 8.804 0.544 RESID 65 (I): HA 4.740 4.740 4.155 0.585 RESID 65 (I): C 175.378 175.378 174.814 0.564 RESID 65 (I): CA 60.080 60.080 61.285 -1.204 RESID 65 (I): CB 38.750 38.750 37.104 1.646 RESID 66 (L): N 110.343 110.343 129.926 -19.583 RESID 66 (L): HA 4.850 4.850 4.658 0.192 RESID 66 (L): C 174.982 174.982 175.258 -0.276 RESID 66 (L): CA 53.910 53.910 54.282 -0.372 RESID 66 (L): CB 44.230 44.230 42.326 1.904 RESID 66 (L): H 9.610 9.610 9.225 0.385 RESID 67 (S): N 120.990 120.990 119.698 1.292 RESID 67 (S): HA 5.405 5.405 4.785 0.620 RESID 67 (S): C 174.405 174.405 172.687 1.718 RESID 67 (S): CA 57.195 57.195 56.837 0.358 RESID 67 (S): CB 64.695 64.695 64.759 -0.064 RESID 67 (S): H 9.260 9.260 8.659 0.601 RESID 68 (V): N 128.176 128.176 126.393 1.783 RESID 68 (V): HA 4.493 4.493 4.298 0.195 RESID 68 (V): C 173.891 173.891 172.893 0.998 RESID 68 (V): CA 62.350 62.350 60.483 1.867 RESID 68 (V): CB 33.750 33.750 33.807 -0.057 RESID 68 (V): H 9.225 9.225 8.892 0.333 RESID 69 (S): N 121.697 121.697 123.554 -1.857 RESID 69 (S): HA 4.837 4.837 4.843 -0.006 RESID 69 (S): C 173.188 173.188 174.827 -1.639 RESID 69 (S): CA 57.195 57.195 55.261 1.934 RESID 69 (S): CB 67.976 67.976 65.126 2.850 RESID 69 (S): H 8.869 8.869 8.896 -0.027 RESID 70 (A): N 118.689 118.689 127.193 -8.504 RESID 70 (A): HA 4.150 4.150 4.276 -0.126 RESID 70 (A): C 176.714 176.714 177.443 -0.729 RESID 70 (A): CA 53.910 53.910 54.135 -0.225 RESID 70 (A): CB 18.600 18.600 18.769 -0.169 RESID 70 (A): H 8.810 8.810 8.772 0.038 RESID 71 (K): N 112.633 112.633 117.700 -5.067 RESID 71 (K): HA 4.275 4.275 4.351 -0.076 RESID 71 (K): C 177.033 177.033 175.718 1.315 RESID 71 (K): CA 57.195 57.195 54.850 2.345 RESID 71 (K): CB 33.289 33.289 33.134 0.155 RESID 71 (K): H 7.830 7.830 7.368 0.462 RESID 72 (G): N 108.432 108.432 106.444 1.988 RESID 72 (G): CA 45.476 45.476 44.903 0.573 RESID 72 (G): H 7.685 7.685 7.644 0.041 RESID 73 (V): N 120.414 120.414 120.726 -0.312 RESID 73 (V): HA 5.000 5.000 4.364 0.636 RESID 73 (V): CA 60.470 60.470 60.954 -0.484 RESID 73 (V): CB 35.630 35.630 35.632 -0.002 RESID 73 (V): H 8.620 8.620 8.252 0.368 RESID 74 (K): N 125.257 125.257 124.189 1.068 RESID 74 (K): HA 5.016 5.016 4.521 0.495 RESID 74 (K): CA 54.383 54.383 54.488 -0.105 RESID 74 (K): CB 36.570 36.570 35.799 0.771 RESID 74 (K): H 8.783 8.783 8.462 0.321 RESID 75 (F): N 119.414 119.414 117.921 1.493 RESID 75 (F): HA 5.700 5.700 5.235 0.465 RESID 75 (F): CA 53.920 53.920 56.349 -2.429 RESID 75 (F): CB 40.610 40.610 42.493 -1.883 RESID 75 (F): H 8.432 8.432 9.062 -0.630 RESID 76 (I): N 121.430 121.430 119.571 1.859 RESID 76 (I): HA 4.840 4.840 4.658 0.182 RESID 76 (I): C 175.249 175.249 174.250 0.999 RESID 76 (I): CA 59.070 59.070 59.835 -0.765 RESID 76 (I): CB 41.220 41.220 41.858 -0.638 RESID 76 (I): H 8.960 8.960 9.084 -0.124 RESID 77 (D): N 125.744 125.744 124.186 1.558 RESID 77 (D): HA 4.563 4.563 4.993 -0.430 RESID 77 (D): C 177.569 177.569 175.735 1.834 RESID 77 (D): CA 55.789 55.789 52.758 3.031 RESID 77 (D): CB 43.601 43.601 43.717 -0.116 RESID 77 (D): H 8.750 8.750 8.262 0.488 RESID 78 (A): N 128.632 128.632 128.542 0.090 RESID 78 (A): HA 3.970 3.970 4.311 -0.341 RESID 78 (A): C 178.052 178.052 178.455 -0.403 RESID 78 (A): CA 54.830 54.830 54.065 0.765 RESID 78 (A): CB 18.793 18.793 18.539 0.254 RESID 78 (A): H 8.700 8.700 8.810 -0.110 RESID 79 (T): N 113.087 113.087 114.998 -1.911 RESID 79 (T): HA 4.194 4.194 4.192 0.002 RESID 79 (T): C 175.587 175.587 175.953 -0.366 RESID 79 (T): CA 64.695 64.695 65.467 -0.772 RESID 79 (T): CB 69.382 69.382 69.237 0.145 RESID 79 (T): H 8.779 8.779 8.556 0.223 RESID 80 (N): N 118.434 118.434 116.715 1.719 RESID 80 (N): HA 4.737 4.737 4.753 -0.016 RESID 80 (N): CA 53.445 53.445 52.895 0.550 RESID 80 (N): CB 39.383 39.383 39.414 -0.031 RESID 80 (N): H 8.584 8.584 7.926 0.658 RESID 81 (K): N 112.429 112.429 114.599 -2.170 RESID 81 (K): C 174.909 174.909 174.828 0.081 RESID 81 (K): CA 57.664 57.664 57.519 0.145 RESID 81 (K): CB 28.602 28.602 29.578 -0.976 RESID 81 (K): H 7.966 7.966 8.504 -0.538 RESID 82 (N): N 116.806 116.806 116.851 -0.045 RESID 82 (N): HA 4.590 4.590 4.808 -0.218 RESID 82 (N): C 174.999 174.999 175.297 -0.298 RESID 82 (N): CA 52.976 52.976 51.823 1.153 RESID 82 (N): CB 38.445 38.445 39.342 -0.897 RESID 82 (N): H 8.455 8.455 7.944 0.511 RESID 83 (I): N 122.447 122.447 121.942 0.505 RESID 83 (I): HA 4.030 4.030 4.030 -0.000 RESID 83 (I): C 176.572 176.572 176.009 0.563 RESID 83 (I): CA 62.350 62.350 61.309 1.041 RESID 83 (I): CB 37.970 37.970 36.561 1.409 RESID 83 (I): H 8.650 8.650 8.710 -0.060 RESID 84 (I): N 129.339 129.339 126.969 2.370 RESID 84 (I): HA 3.920 3.920 4.095 -0.175 RESID 84 (I): C 175.873 175.873 175.850 0.023 RESID 84 (I): CA 62.810 62.810 60.827 1.983 RESID 84 (I): CB 38.840 38.840 36.966 1.874 RESID 84 (I): H 8.930 8.930 8.521 0.409 RESID 85 (A): N 118.867 118.867 119.124 -0.257 RESID 85 (A): C 174.100 174.100 174.761 -0.661 RESID 85 (A): CA 51.570 51.570 52.304 -0.734 RESID 85 (A): H 7.048 7.048 8.189 -1.141 RESID 87 (H): HA 5.154 5.154 4.929 0.225 RESID 87 (H): C 174.986 174.986 173.782 1.204 RESID 87 (H): CB 34.350 34.350 32.192 2.158 RESID 88 (E): N 125.372 125.372 120.264 5.108 RESID 88 (E): HA 4.521 4.521 4.327 0.194 RESID 88 (E): C 179.047 179.047 178.284 0.763 RESID 88 (E): CA 56.726 56.726 56.764 -0.038 RESID 88 (E): CB 30.477 30.477 30.346 0.131 RESID 88 (E): H 9.106 9.106 8.899 0.207 RESID 89 (I): N 124.132 124.132 123.873 0.259 RESID 89 (I): HA 4.019 4.019 3.926 0.093 RESID 89 (I): C 176.095 176.095 176.942 -0.847 RESID 89 (I): CA 62.351 62.351 65.141 -2.790 RESID 89 (I): CB 38.914 38.914 38.313 0.601 RESID 89 (I): H 8.055 8.055 8.646 -0.591 RESID 90 (R): N 116.949 116.949 116.297 0.652 RESID 90 (R): HA 4.338 4.338 4.300 0.038 RESID 90 (R): C 176.578 176.578 176.847 -0.269 RESID 90 (R): CA 57.664 57.664 57.824 -0.160 RESID 90 (R): CB 29.070 29.070 28.964 0.106 RESID 90 (R): H 8.045 8.045 8.653 -0.608 RESID 91 (N): N 116.320 116.320 117.240 -0.920 RESID 91 (N): HA 5.153 5.153 4.636 0.517 RESID 91 (N): C 174.595 174.595 175.728 -1.133 RESID 91 (N): CA 52.508 52.508 54.308 -1.800 RESID 91 (N): CB 39.852 39.852 39.508 0.344 RESID 91 (N): H 8.067 8.067 7.829 0.238 RESID 92 (I): N 122.441 122.441 121.731 0.710 RESID 92 (I): HA 5.073 5.073 3.810 1.263 RESID 92 (I): C 175.229 175.229 176.071 -0.842 RESID 92 (I): CA 61.880 61.880 62.692 -0.812 RESID 92 (I): CB 39.850 39.850 37.205 2.645 RESID 92 (I): H 7.483 7.483 7.834 -0.351 RESID 93 (S): N 120.329 120.329 123.490 -3.161 RESID 93 (S): HA 4.684 4.684 4.235 0.449 RESID 93 (S): C 180.744 180.744 174.014 6.730 RESID 93 (S): CA 57.664 57.664 60.465 -2.801 RESID 93 (S): CB 66.570 66.570 64.026 2.543 RESID 93 (S): H 9.545 9.545 8.317 1.228 RESID 94 (C): N 110.900 110.900 114.933 -4.033 RESID 94 (C): HA 3.812 3.812 4.452 -0.640 RESID 94 (C): C 173.973 173.973 172.782 1.191 RESID 94 (C): CA 59.539 59.539 57.912 1.627 RESID 94 (C): CB 26.258 26.258 30.922 -4.664 RESID 94 (C): H 8.858 8.858 7.760 1.098 RESID 95 (A): N 121.379 121.379 122.062 -0.683 RESID 95 (A): HA 4.430 4.430 4.673 -0.243 RESID 95 (A): C 178.098 178.098 175.289 2.809 RESID 95 (A): CA 52.650 52.650 51.938 0.712 RESID 95 (A): CB 19.300 19.300 21.686 -2.386 RESID 95 (A): H 8.360 8.360 8.472 -0.112 RESID 96 (A): N 122.576 122.576 124.309 -1.733 RESID 96 (A): HA 4.680 4.680 4.847 -0.167 RESID 96 (A): C 175.716 175.716 174.706 1.010 RESID 96 (A): CA 52.440 52.440 51.714 0.726 RESID 96 (A): CB 22.700 22.700 22.294 0.406 RESID 96 (A): H 9.080 9.080 8.808 0.272 RESID 97 (Q): N 116.903 116.903 119.967 -3.064 RESID 97 (Q): HA 4.930 4.930 4.772 0.158 RESID 97 (Q): C 175.270 175.270 174.276 0.994 RESID 97 (Q): CA 54.851 54.851 53.886 0.965 RESID 97 (Q): CB 33.758 33.758 31.956 1.802 RESID 97 (Q): H 8.369 8.369 8.462 -0.093 RESID 98 (D): N 124.971 124.971 121.803 3.168 RESID 98 (D): C 175.217 175.217 175.800 -0.583 RESID 98 (D): CA 52.039 52.039 52.730 -0.691 RESID 98 (D): CB 42.195 42.195 41.871 0.324 RESID 98 (D): H 8.395 8.395 8.310 0.085 RESID 99 (P): HA 4.234 4.234 4.371 -0.137 RESID 99 (P): C 178.433 178.433 177.758 0.675 RESID 99 (P): CA 64.695 64.695 64.677 0.018 RESID 99 (P): CB 32.352 32.352 32.233 0.119 RESID 100 (E): N 116.223 116.223 117.618 -1.395 RESID 100 (E): HA 4.220 4.220 4.174 0.046 RESID 100 (E): C 176.678 176.678 175.933 0.745 RESID 100 (E): CA 56.726 56.726 58.098 -1.372 RESID 100 (E): CB 30.945 30.945 28.693 2.252 RESID 100 (E): H 8.643 8.643 8.774 -0.131 RESID 101 (D): N 119.053 119.053 119.394 -0.341 RESID 101 (D): HA 4.543 4.543 4.858 -0.315 RESID 101 (D): C 174.771 174.771 176.082 -1.311 RESID 101 (D): CA 53.914 53.914 53.284 0.630 RESID 101 (D): CB 40.789 40.789 40.772 0.017 RESID 101 (D): H 7.597 7.597 8.243 -0.646 RESID 102 (L): N 123.986 123.986 121.600 2.386 RESID 102 (L): HA 4.390 4.390 4.269 0.121 RESID 102 (L): C 177.141 177.141 177.917 -0.776 RESID 102 (L): CA 57.660 57.660 57.196 0.464 RESID 102 (L): CB 42.660 42.660 42.022 0.638 RESID 102 (L): H 8.534 8.534 7.735 0.799 RESID 103 (S): N 112.339 112.339 112.981 -0.642 RESID 103 (S): HA 4.290 4.290 4.439 -0.149 RESID 103 (S): C 174.106 174.106 174.689 -0.583 RESID 103 (S): CA 60.945 60.945 60.860 0.085 RESID 103 (S): CB 63.757 63.757 63.553 0.204 RESID 103 (S): H 7.867 7.867 8.337 -0.470 RESID 104 (T): N 123.070 123.070 116.573 6.497 RESID 104 (T): HA 5.373 5.373 4.462 0.911 RESID 104 (T): C 180.693 180.693 173.085 7.608 RESID 104 (T): CA 63.289 63.289 63.654 -0.365 RESID 104 (T): CB 69.382 69.382 70.415 -1.033 RESID 104 (T): H 8.830 8.830 8.025 0.805 RESID 105 (F): N 122.582 122.582 119.585 2.997 RESID 105 (F): HA 5.470 5.470 4.935 0.535 RESID 105 (F): C 179.211 179.211 172.403 6.808 RESID 105 (F): CA 55.320 55.320 56.303 -0.983 RESID 105 (F): CB 41.790 41.790 41.807 -0.017 RESID 105 (F): H 9.170 9.170 8.628 0.542 RESID 106 (A): N 119.567 119.567 122.146 -2.579 RESID 106 (A): C 175.603 175.603 175.322 0.281 RESID 106 (A): H 8.770 8.770 9.130 -0.360 RESID 107 (Y): N 109.933 109.933 118.098 -8.165 RESID 107 (Y): HA 4.920 4.920 5.064 -0.144 RESID 107 (Y): C 180.426 180.426 172.994 7.432 RESID 107 (Y): CA 57.080 57.080 55.028 2.052 RESID 107 (Y): CB 40.789 40.789 41.356 -0.567 RESID 107 (Y): H 7.950 7.950 8.979 -1.029 RESID 108 (I): N 120.613 120.613 121.383 -0.770 RESID 108 (I): HA 5.370 5.370 4.551 0.819 RESID 108 (I): C 176.212 176.212 176.311 -0.099 RESID 108 (I): CA 59.540 59.540 59.605 -0.065 RESID 108 (I): CB 39.380 39.380 36.349 3.031 RESID 108 (I): H 8.869 8.869 8.288 0.581 RESID 109 (T): N 116.505 116.505 118.725 -2.220 RESID 109 (T): HA 5.669 5.669 4.553 1.116 RESID 109 (T): C 173.505 173.505 173.405 0.100 RESID 109 (T): CA 59.070 59.070 60.312 -1.242 RESID 109 (T): H 9.489 9.489 8.650 0.839 RESID 110 (K): N 122.960 122.960 122.795 0.165 RESID 110 (K): HA 4.460 4.460 4.354 0.106 RESID 110 (K): C 175.937 175.937 176.173 -0.236 RESID 110 (K): CA 55.789 55.789 55.630 0.159 RESID 110 (K): CB 34.227 34.227 32.866 1.361 RESID 110 (K): H 7.831 7.831 8.195 -0.364 RESID 111 (D): N 127.409 127.409 124.046 3.363 RESID 111 (D): HA 4.781 4.781 4.822 -0.041 RESID 111 (D): C 176.396 176.396 177.062 -0.666 RESID 111 (D): CA 53.914 53.914 53.654 0.260 RESID 111 (D): CB 43.133 43.133 41.316 1.817 RESID 111 (D): H 8.769 8.769 8.374 0.395 RESID 112 (L): N 125.913 125.913 119.002 6.911 RESID 112 (L): HA 4.150 4.150 4.041 0.109 RESID 112 (L): C 178.553 178.553 177.482 1.071 RESID 112 (L): CA 57.190 57.190 57.208 -0.018 RESID 112 (L): CB 41.790 41.790 41.766 0.024 RESID 112 (L): H 8.593 8.593 8.502 0.091 RESID 113 (K): N 117.189 117.189 116.755 0.434 RESID 113 (K): HA 4.262 4.262 4.166 0.096 RESID 113 (K): C 177.180 177.180 175.708 1.472 RESID 113 (K): CA 58.133 58.133 56.911 1.222 RESID 113 (K): CB 32.820 32.820 32.501 0.319 RESID 113 (K): H 8.207 8.207 8.072 0.135 RESID 114 (S): N 112.492 112.492 116.254 -3.762 RESID 114 (S): CA 58.601 58.601 57.048 1.553 RESID 114 (S): CB 65.164 65.164 65.993 -0.829 RESID 114 (S): H 7.755 7.755 7.589 0.166 RESID 115 (N): HA 4.389 4.389 4.530 -0.141 RESID 115 (N): C 174.203 174.203 174.771 -0.568 RESID 115 (N): CA 54.383 54.383 53.587 0.796 RESID 115 (N): CB 37.977 37.977 38.554 -0.577 RESID 116 (H): N 116.822 116.822 119.455 -2.633 RESID 116 (H): HA 4.930 4.930 4.515 0.415 RESID 116 (H): C 173.898 173.898 175.540 -1.642 RESID 116 (H): CA 54.910 54.910 56.216 -1.306 RESID 116 (H): CB 32.650 32.650 30.605 2.045 RESID 116 (H): H 7.690 7.690 7.756 -0.066 RESID 117 (H): N 118.253 118.253 122.478 -4.225 RESID 117 (H): HA 5.320 5.320 4.451 0.869 RESID 117 (H): C 173.695 173.695 173.948 -0.253 RESID 117 (H): CA 56.350 56.350 57.278 -0.928 RESID 117 (H): CB 32.350 32.350 27.992 4.358 RESID 117 (H): H 8.340 8.340 8.936 -0.596 RESID 118 (Y): N 118.301 118.301 123.724 -5.423 RESID 118 (Y): HA 5.010 5.010 4.808 0.202 RESID 118 (Y): C 173.530 173.530 174.965 -1.435 RESID 118 (Y): CA 56.730 56.730 57.211 -0.481 RESID 118 (Y): CB 43.240 43.240 41.177 2.063 RESID 118 (Y): H 9.080 9.080 8.289 0.791 RESID 119 (C): N 121.015 121.015 122.604 -1.589 RESID 119 (C): HA 5.063 5.063 4.606 0.457 RESID 119 (C): C 180.664 180.664 173.836 6.828 RESID 119 (C): CA 56.726 56.726 56.354 0.372 RESID 119 (C): CB 29.539 29.539 28.044 1.495 RESID 119 (C): H 9.120 9.120 9.045 0.075 RESID 120 (H): N 110.134 110.134 126.049 -15.915 RESID 120 (H): HA 4.699 4.699 4.865 -0.166 RESID 120 (H): C 180.776 180.776 173.777 6.999 RESID 120 (H): CA 55.320 55.320 55.784 -0.464 RESID 120 (H): CB 32.352 32.352 30.856 1.496 RESID 120 (H): H 8.482 8.482 8.906 -0.424 RESID 121 (V): N 120.855 120.855 125.363 -4.508 RESID 121 (V): HA 4.350 4.350 4.490 -0.140 RESID 121 (V): C 173.419 173.419 173.068 0.351 RESID 121 (V): CA 61.410 61.410 60.910 0.500 RESID 121 (V): CB 33.280 33.280 33.460 -0.180 RESID 121 (V): H 7.929 7.929 8.741 -0.812 RESID 122 (F): N 124.384 124.384 128.265 -3.881 RESID 122 (F): HA 5.420 5.420 4.992 0.428 RESID 122 (F): C 174.876 174.876 173.759 1.117 RESID 122 (F): CA 55.320 55.320 56.669 -1.349 RESID 122 (F): CB 44.540 44.540 43.823 0.717 RESID 122 (F): H 8.910 8.910 9.251 -0.341 RESID 123 (T): N 112.451 112.451 113.350 -0.899 RESID 123 (T): HA 5.147 5.147 4.550 0.597 RESID 123 (T): C 174.096 174.096 172.543 1.553 RESID 123 (T): CA 61.843 61.843 59.452 2.391 RESID 123 (T): CB 71.218 71.218 70.937 0.281 RESID 123 (T): H 8.668 8.668 8.954 -0.286 RESID 124 (A): N 128.922 128.922 126.102 2.820 RESID 124 (A): HA 4.720 4.720 4.471 0.249 RESID 124 (A): C 177.168 177.168 176.632 0.536 RESID 124 (A): CA 50.890 50.890 49.791 1.099 RESID 124 (A): CB 21.100 21.100 21.307 -0.207 RESID 124 (A): H 9.180 9.180 8.548 0.632 RESID 125 (F): N 115.427 115.427 116.417 -0.990 RESID 125 (F): HA 4.290 4.290 4.542 -0.252 RESID 125 (F): C 174.703 174.703 176.315 -1.612 RESID 125 (F): CA 60.470 60.470 57.995 2.475 RESID 125 (F): CB 38.060 38.060 39.252 -1.192 RESID 125 (F): H 8.560 8.560 8.558 0.002 RESID 126 (D): N 115.745 115.745 119.811 -4.066 RESID 126 (D): HA 4.843 4.843 4.900 -0.057 RESID 126 (D): C 176.532 176.532 176.454 0.078 RESID 126 (D): CA 53.445 53.445 53.624 -0.179 RESID 126 (D): CB 44.070 44.070 44.384 -0.314 RESID 126 (D): H 7.417 7.417 7.777 -0.360 RESID 127 (V): N 121.923 121.923 124.187 -2.264 RESID 127 (V): HA 3.590 3.590 3.793 -0.203 RESID 127 (V): C 176.863 176.863 177.349 -0.486 RESID 127 (V): CA 65.630 65.630 66.114 -0.484 RESID 127 (V): CB 31.830 31.830 32.188 -0.358 RESID 127 (V): H 8.508 8.508 8.729 -0.221 RESID 128 (N): N 118.851 118.851 118.816 0.035 RESID 128 (N): HA 4.476 4.476 4.451 0.025 RESID 128 (N): C 178.251 178.251 177.381 0.870 RESID 128 (N): CA 56.258 56.258 56.287 -0.029 RESID 128 (N): CB 37.977 37.977 38.138 -0.161 RESID 128 (N): H 8.207 8.207 8.367 -0.160 RESID 129 (L): N 122.549 122.549 120.344 2.205 RESID 129 (L): HA 4.210 4.210 3.674 0.536 RESID 129 (L): C 178.003 178.003 178.107 -0.104 RESID 129 (L): CA 57.190 57.190 57.339 -0.149 RESID 129 (L): CB 41.790 41.790 40.610 1.180 RESID 129 (L): H 8.223 8.223 7.911 0.312 RESID 130 (A): N 120.036 120.036 121.956 -1.920 RESID 130 (A): HA 3.310 3.310 4.025 -0.715 RESID 130 (A): C 178.172 178.172 179.250 -1.078 RESID 130 (A): CA 55.780 55.780 55.462 0.318 RESID 130 (A): CB 19.070 19.070 18.255 0.816 RESID 130 (A): H 7.360 7.360 8.157 -0.797 RESID 131 (A): N 116.989 116.989 119.379 -2.390 RESID 131 (A): HA 3.710 3.710 3.928 -0.218 RESID 131 (A): C 180.163 180.163 179.746 0.417 RESID 131 (A): CA 55.780 55.780 54.607 1.173 RESID 131 (A): CB 17.830 17.830 18.155 -0.325 RESID 131 (A): H 7.360 7.360 8.194 -0.834 RESID 132 (E): N 119.462 119.462 120.096 -0.634 RESID 132 (E): HA 3.888 3.888 4.026 -0.138 RESID 132 (E): C 179.243 179.243 178.799 0.444 RESID 132 (E): CA 59.539 59.539 59.395 0.144 RESID 132 (E): CB 29.539 29.539 29.366 0.173 RESID 132 (E): H 7.673 7.673 8.252 -0.579 RESID 133 (I): N 123.218 123.218 120.642 2.576 RESID 133 (I): HA 2.780 2.780 3.656 -0.876 RESID 133 (I): C 177.421 177.421 177.965 -0.544 RESID 133 (I): CA 66.490 66.490 65.569 0.921 RESID 133 (I): CB 36.650 36.650 37.907 -1.257 RESID 133 (I): H 8.154 8.154 8.349 -0.195 RESID 134 (I): N 118.244 118.244 118.979 -0.735 RESID 134 (I): HA 3.540 3.540 3.501 0.039 RESID 134 (I): C 179.385 179.385 178.486 0.899 RESID 134 (I): CA 63.280 63.280 64.430 -1.150 RESID 134 (I): CB 36.100 36.100 36.509 -0.409 RESID 134 (I): H 7.376 7.376 7.980 -0.604 RESID 135 (L): N 123.061 123.061 121.686 1.375 RESID 135 (L): HA 4.190 4.190 3.978 0.212 RESID 135 (L): C 179.858 179.858 178.961 0.897 RESID 135 (L): CA 58.190 58.190 58.833 -0.643 RESID 135 (L): CB 41.860 41.860 41.149 0.711 RESID 135 (L): H 8.036 8.036 8.236 -0.200 RESID 136 (T): N 119.647 119.647 116.025 3.622 RESID 136 (T): HA 3.725 3.725 3.911 -0.186 RESID 136 (T): C 176.088 176.088 176.767 -0.679 RESID 136 (T): CA 58.601 58.601 66.805 -8.204 RESID 136 (T): CB 67.976 67.976 68.747 -0.771 RESID 136 (T): H 8.508 8.508 8.248 0.260 RESID 137 (L): N 123.182 123.182 122.177 1.005 RESID 137 (L): HA 3.740 3.740 3.866 -0.126 RESID 137 (L): C 178.341 178.341 178.901 -0.560 RESID 137 (L): CA 58.260 58.260 58.671 -0.411 RESID 137 (L): CB 41.550 41.550 41.025 0.525 RESID 137 (L): H 8.520 8.520 8.597 -0.077 RESID 138 (G): N 105.266 105.266 105.262 0.004 RESID 138 (G): C 176.973 176.973 175.876 1.097 RESID 138 (G): CA 47.351 47.351 47.146 0.205 RESID 138 (G): H 7.858 7.858 7.952 -0.094 RESID 139 (Q): N 123.485 123.485 122.876 0.609 RESID 139 (Q): C 177.891 177.891 178.447 -0.556 RESID 139 (Q): CA 58.601 58.601 57.812 0.789 RESID 139 (Q): CB 28.133 28.133 28.157 -0.024 RESID 139 (Q): H 8.195 8.195 8.390 -0.195 RESID 140 (A): N 122.754 122.754 123.360 -0.606 RESID 140 (A): HA 3.709 3.709 4.165 -0.456 RESID 140 (A): C 178.987 178.987 179.323 -0.336 RESID 140 (A): CA 55.780 55.780 55.040 0.740 RESID 140 (A): CB 17.410 17.410 18.110 -0.700 RESID 140 (A): H 8.530 8.530 8.314 0.216 RESID 141 (F): N 116.275 116.275 117.927 -1.652 RESID 141 (F): HA 4.090 4.090 4.478 -0.388 RESID 141 (F): C 178.129 178.129 177.078 1.051 RESID 141 (F): CA 61.240 61.240 59.860 1.380 RESID 141 (F): CB 39.383 39.383 39.084 0.298 RESID 141 (F): H 7.920 7.920 8.220 -0.300 RESID 142 (E): N 119.967 119.967 119.841 0.126 RESID 142 (E): HA 4.227 4.227 3.493 0.734 RESID 142 (E): C 179.250 179.250 177.922 1.328 RESID 142 (E): CA 59.539 59.539 58.091 1.448 RESID 142 (E): CB 29.539 29.539 29.810 -0.271 RESID 142 (E): H 7.713 7.713 7.952 -0.239 RESID 143 (V): N 120.189 120.189 119.969 0.220 RESID 143 (V): HA 3.683 3.683 3.709 -0.026 RESID 143 (V): C 178.066 178.066 176.099 1.967 RESID 143 (V): CA 66.570 66.570 64.614 1.956 RESID 143 (V): CB 31.883 31.883 32.268 -0.385 RESID 143 (V): H 8.608 8.608 7.651 0.957 RESID 144 (A): N 121.753 121.753 120.610 1.143 RESID 144 (A): HA 4.000 4.000 4.041 -0.041 RESID 144 (A): C 180.776 180.776 176.619 4.157 RESID 144 (A): CA 55.780 55.780 52.836 2.944 RESID 144 (A): CB 18.770 18.770 16.908 1.862 RESID 144 (A): H 8.399 8.399 7.461 0.938 RESID 145 (Y): N 119.962 119.962 112.978 6.984 RESID 145 (Y): HA 4.190 4.190 4.049 0.141 RESID 145 (Y): C 177.645 177.645 175.178 2.467 RESID 145 (Y): CA 60.880 60.880 59.204 1.676 RESID 145 (Y): CB 37.980 37.980 35.759 2.221 RESID 145 (Y): H 8.190 8.190 8.693 -0.503 N HA C CA CB H RESID 15 (I): ----- -0.147 -0.190 0.485 1.359 ----- RESID 16 (A): 1.655 -0.069 -0.145 0.242 -0.117 0.272 RESID 17 (Q): 2.016 -0.008 -0.874 -0.058 -0.109 -0.513 RESID 18 (S): -1.932 -0.402 1.710 -0.318 -0.216 -0.324 RESID 19 (C): -0.147 -0.313 7.527 2.058 -0.711 0.093 RESID 20 (D): 2.396 ----- ----- -0.392 -2.617 0.189 RESID 21 (Y): 1.549 0.030 1.310 0.603 0.106 0.460 RESID 22 (K): 2.049 -0.000 0.317 0.725 0.014 0.179 RESID 23 (A): -1.475 0.974 -0.357 0.856 -1.315 0.067 RESID 24 (A): -0.066 0.244 0.617 0.086 -0.367 0.052 RESID 25 (Y): -3.345 0.681 ----- -1.233 1.390 -0.200 RESID 26 (L): -1.056 -0.071 -0.851 0.362 -1.856 0.695 RESID 27 (G): 1.490 ----- 4.604 -1.557 ----- -1.823 RESID 28 (S): -3.389 0.379 ----- -0.900 -0.676 -0.356 RESID 29 (M): -1.649 -0.095 -0.695 1.269 1.928 -0.244 RESID 30 (L): 4.151 0.308 0.738 2.248 0.980 0.198 RESID 31 (I): 0.311 0.173 -0.328 -1.173 1.761 0.307 RESID 32 (K): ----- 0.364 -0.407 -0.333 0.238 ----- RESID 33 (E): -0.660 0.124 -1.006 -0.611 1.830 -0.485 RESID 34 (L): -0.532 -0.225 0.405 0.352 -0.168 0.312 RESID 35 (R): 3.050 -0.020 0.051 0.012 -0.580 0.659 RESID 36 (G): -5.133 ----- ----- 0.980 ----- -1.405 RESID 37 (T): ----- -0.041 0.349 1.718 -0.543 ----- RESID 38 (E): 0.066 0.170 1.435 0.293 0.451 -0.276 RESID 39 (S): 2.170 ----- -0.277 0.041 ----- -0.219 RESID 40 (T): ----- 0.115 -0.774 0.738 -0.358 ----- RESID 41 (Q): -0.857 -0.265 0.548 1.425 0.028 -0.211 RESID 42 (D): -0.107 -0.029 -0.433 0.468 1.303 -0.172 RESID 43 (A): -1.423 -0.177 -0.202 0.491 0.981 -0.514 RESID 44 (C): -3.465 -0.177 -0.363 2.067 0.745 -0.408 RESID 45 (A): -2.480 0.008 -5.758 -0.045 -0.302 -0.854 RESID 46 (K): 0.022 -0.009 0.762 ----- ----- -0.114 RESID 47 (M): -0.364 0.088 1.755 -1.798 -1.472 0.672 RESID 48 (R): -0.379 -0.060 1.755 2.225 1.030 -0.209 RESID 49 (A): 3.579 -0.398 0.653 0.776 -1.376 -0.203 RESID 50 (N): -2.414 -0.040 -0.173 0.357 0.268 -0.355 RESID 51 (C): -0.610 -0.098 -0.384 3.244 0.484 -0.621 RESID 52 (Q): -2.874 -0.024 ----- -0.292 1.316 -0.367 RESID 53 (K): -0.860 ----- ----- -0.727 0.808 0.054 RESID 55 (T): ----- 0.373 ----- -2.040 0.623 ----- RESID 56 (E): 1.783 0.175 -1.401 -1.524 1.931 -0.653 RESID 57 (Q): -0.931 -0.152 -0.219 -0.163 0.076 0.194 RESID 58 (M): 0.201 0.125 -0.548 -1.604 -0.685 0.038 RESID 59 (K): 2.364 0.200 0.066 -0.830 0.467 -0.179 RESID 60 (K): 2.594 -0.132 1.680 0.644 -0.216 0.543 RESID 61 (V): 2.956 -0.495 -0.018 2.017 -0.987 -0.455 RESID 62 (P): ----- -0.065 0.100 0.217 -0.640 ----- RESID 63 (T): -0.249 -0.020 0.594 -0.335 -0.760 -0.328 RESID 64 (I): 0.632 ----- ----- -1.129 0.583 0.544 RESID 65 (I): ----- 0.585 0.564 -1.204 1.646 ----- RESID 66 (L): -19.583 0.192 -0.276 -0.372 1.904 0.385 RESID 67 (S): 1.292 0.620 1.718 0.358 -0.064 0.601 RESID 68 (V): 1.783 0.195 0.998 1.867 -0.057 0.333 RESID 69 (S): -1.857 -0.006 -1.639 1.934 2.850 -0.027 RESID 70 (A): -8.504 -0.126 -0.729 -0.225 -0.169 0.038 RESID 71 (K): -5.067 -0.076 1.315 2.345 0.155 0.462 RESID 72 (G): 1.988 ----- ----- 0.573 ----- 0.041 RESID 73 (V): -0.312 0.636 ----- -0.484 -0.002 0.368 RESID 74 (K): 1.068 0.495 ----- -0.105 0.771 0.321 RESID 75 (F): 1.493 0.465 ----- -2.429 -1.883 -0.630 RESID 76 (I): 1.859 0.182 0.999 -0.765 -0.638 -0.124 RESID 77 (D): 1.558 -0.430 1.834 3.031 -0.116 0.488 RESID 78 (A): 0.090 -0.341 -0.403 0.765 0.254 -0.110 RESID 79 (T): -1.911 0.002 -0.366 -0.772 0.145 0.223 RESID 80 (N): 1.719 -0.016 ----- 0.550 -0.031 0.658 RESID 81 (K): -2.170 ----- 0.081 0.145 -0.976 -0.538 RESID 82 (N): -0.045 -0.218 -0.298 1.153 -0.897 0.511 RESID 83 (I): 0.505 -0.000 0.563 1.041 1.409 -0.060 RESID 84 (I): 2.370 -0.175 0.023 1.983 1.874 0.409 RESID 85 (A): -0.257 ----- -0.661 -0.734 ----- -1.141 RESID 87 (H): ----- 0.225 1.204 ----- 2.158 ----- RESID 88 (E): 5.108 0.194 0.763 -0.038 0.131 0.207 RESID 89 (I): 0.259 0.093 -0.847 -2.790 0.601 -0.591 RESID 90 (R): 0.652 0.038 -0.269 -0.160 0.106 -0.608 RESID 91 (N): -0.920 0.517 -1.133 -1.800 0.344 0.238 RESID 92 (I): 0.710 1.263 -0.842 -0.812 2.645 -0.351 RESID 93 (S): -3.161 0.449 6.730 -2.801 2.543 1.228 RESID 94 (C): -4.033 -0.640 1.191 1.627 -4.664 1.098 RESID 95 (A): -0.683 -0.243 2.809 0.712 -2.386 -0.112 RESID 96 (A): -1.733 -0.167 1.010 0.726 0.406 0.272 RESID 97 (Q): -3.064 0.158 0.994 0.965 1.802 -0.093 RESID 98 (D): 3.168 ----- -0.583 -0.691 0.324 0.085 RESID 99 (P): ----- -0.137 0.675 0.018 0.119 ----- RESID 100 (E): -1.395 0.046 0.745 -1.372 2.252 -0.131 RESID 101 (D): -0.341 -0.315 -1.311 0.630 0.017 -0.646 RESID 102 (L): 2.386 0.121 -0.776 0.464 0.638 0.799 RESID 103 (S): -0.642 -0.149 -0.583 0.085 0.204 -0.470 RESID 104 (T): 6.497 0.911 7.608 -0.365 -1.033 0.805 RESID 105 (F): 2.997 0.535 6.808 -0.983 -0.017 0.542 RESID 106 (A): -2.579 ----- 0.281 ----- ----- -0.360 RESID 107 (Y): -8.165 -0.144 7.432 2.052 -0.567 -1.029 RESID 108 (I): -0.770 0.819 -0.099 -0.065 3.031 0.581 RESID 109 (T): -2.220 1.116 0.100 -1.242 ----- 0.839 RESID 110 (K): 0.165 0.106 -0.236 0.159 1.361 -0.364 RESID 111 (D): 3.363 -0.041 -0.666 0.260 1.817 0.395 RESID 112 (L): 6.911 0.109 1.071 -0.018 0.024 0.091 RESID 113 (K): 0.434 0.096 1.472 1.222 0.319 0.135 RESID 114 (S): -3.762 ----- ----- 1.553 -0.829 0.166 RESID 115 (N): ----- -0.141 -0.568 0.796 -0.577 ----- RESID 116 (H): -2.633 0.415 -1.642 -1.306 2.045 -0.066 RESID 117 (H): -4.225 0.869 -0.253 -0.928 4.358 -0.596 RESID 118 (Y): -5.423 0.202 -1.435 -0.481 2.063 0.791 RESID 119 (C): -1.589 0.457 6.828 0.372 1.495 0.075 RESID 120 (H): -15.915 -0.166 6.999 -0.464 1.496 -0.424 RESID 121 (V): -4.508 -0.140 0.351 0.500 -0.180 -0.812 RESID 122 (F): -3.881 0.428 1.117 -1.349 0.717 -0.341 RESID 123 (T): -0.899 0.597 1.553 2.391 0.281 -0.286 RESID 124 (A): 2.820 0.249 0.536 1.099 -0.207 0.632 RESID 125 (F): -0.990 -0.252 -1.612 2.475 -1.192 0.002 RESID 126 (D): -4.066 -0.057 0.078 -0.179 -0.314 -0.360 RESID 127 (V): -2.264 -0.203 -0.486 -0.484 -0.358 -0.221 RESID 128 (N): 0.035 0.025 0.870 -0.029 -0.161 -0.160 RESID 129 (L): 2.205 0.536 -0.104 -0.149 1.180 0.312 RESID 130 (A): -1.920 -0.715 -1.078 0.318 0.816 -0.797 RESID 131 (A): -2.390 -0.218 0.417 1.173 -0.325 -0.834 RESID 132 (E): -0.634 -0.138 0.444 0.144 0.173 -0.579 RESID 133 (I): 2.576 -0.876 -0.544 0.921 -1.257 -0.195 RESID 134 (I): -0.735 0.039 0.899 -1.150 -0.409 -0.604 RESID 135 (L): 1.375 0.212 0.897 -0.643 0.711 -0.200 RESID 136 (T): 3.622 -0.186 -0.679 -8.204 -0.771 0.260 RESID 137 (L): 1.005 -0.126 -0.560 -0.411 0.525 -0.077 RESID 138 (G): 0.004 ----- 1.097 0.205 ----- -0.094 RESID 139 (Q): 0.609 ----- -0.556 0.789 -0.024 -0.195 RESID 140 (A): -0.606 -0.456 -0.336 0.740 -0.700 0.216 RESID 141 (F): -1.652 -0.388 1.051 1.380 0.298 -0.300 RESID 142 (E): 0.126 0.734 1.328 1.448 -0.271 -0.239 RESID 143 (V): 0.220 -0.026 1.967 1.956 -0.385 0.957 RESID 144 (A): 1.143 -0.041 4.157 2.944 1.862 0.938 RESID 145 (Y): 6.984 0.141 2.467 1.676 2.221 -0.503 DATA CS_STAT_INFO N RMS: 3.496 ppm Count: 120 Average Difference: 0.494 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 121 Average Difference: -0.076 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 2.128 ppm Count: 116 Average Difference: -0.615 +/- 2.045 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 127 Average Difference: -0.187 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 121 Average Difference: -0.297 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 120 Average Difference: 0.040 +/- 0.514 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 122.019 -1.241 RESID 13 (K): C 176.476 176.476 175.451 1.025 RESID 13 (K): CA 58.601 58.601 55.713 2.888 RESID 13 (K): CB 32.820 32.820 34.052 -1.232 RESID 13 (K): H 7.984 7.984 8.211 -0.227 RESID 15 (I): HA 3.820 3.820 3.840 -0.020 RESID 15 (I): C 176.376 176.376 175.909 0.467 RESID 15 (I): CA 63.570 63.570 62.419 1.151 RESID 15 (I): CB 39.380 39.380 38.417 0.963 RESID 16 (A): N 121.364 121.364 120.653 0.711 RESID 16 (A): HA 4.438 4.438 4.494 -0.056 RESID 16 (A): C 177.494 177.494 177.473 0.021 RESID 16 (A): CA 52.976 52.976 52.752 0.224 RESID 16 (A): CB 20.333 20.333 19.444 0.889 RESID 16 (A): H 8.081 8.081 7.794 0.287 RESID 17 (Q): N 118.109 118.109 115.509 2.600 RESID 17 (Q): HA 4.573 4.573 4.538 0.035 RESID 17 (Q): C 173.632 173.632 174.735 -1.103 RESID 17 (Q): CA 54.851 54.851 55.338 -0.487 RESID 17 (Q): CB 30.477 30.477 30.448 0.029 RESID 17 (Q): H 7.550 7.550 8.252 -0.702 RESID 18 (S): N 112.384 112.384 114.089 -1.705 RESID 18 (S): HA 4.388 4.388 4.711 -0.323 RESID 18 (S): C 173.780 173.780 172.703 1.077 RESID 18 (S): CA 57.664 57.664 57.516 0.148 RESID 18 (S): CB 65.164 65.164 65.313 -0.149 RESID 18 (S): H 7.666 7.666 8.050 -0.384 RESID 19 (C): N 120.116 120.116 120.934 -0.818 RESID 19 (C): HA 4.330 4.330 4.522 -0.192 RESID 19 (C): C 180.387 180.387 173.208 7.179 RESID 19 (C): CA 58.601 58.601 58.304 0.297 RESID 19 (C): CB 30.008 30.008 30.932 -0.924 RESID 19 (C): H 8.835 8.835 9.051 -0.216 RESID 20 (D): N 124.416 124.416 122.147 2.269 RESID 20 (D): CA 52.976 52.976 53.614 -0.638 RESID 20 (D): CB 42.195 42.195 44.696 -2.501 RESID 20 (D): H 7.847 7.847 7.509 0.338 RESID 21 (Y): N 121.296 121.296 120.214 1.082 RESID 21 (Y): HA 4.730 4.730 4.722 0.008 RESID 21 (Y): C 175.793 175.793 174.182 1.611 RESID 21 (Y): CA 57.200 57.200 55.992 1.208 RESID 21 (Y): CB 43.240 43.240 42.873 0.367 RESID 21 (Y): H 9.070 9.070 8.921 0.149 RESID 22 (K): N 122.820 122.820 120.444 2.376 RESID 22 (K): HA 5.192 5.192 4.799 0.393 RESID 22 (K): C 175.793 175.793 175.449 0.344 RESID 22 (K): CA 56.258 56.258 56.266 -0.008 RESID 22 (K): CB 33.758 33.758 33.971 -0.213 RESID 22 (K): H 8.711 8.711 8.774 -0.063 RESID 23 (A): N 123.073 123.073 124.771 -1.698 RESID 23 (A): HA 4.730 4.730 4.595 0.135 RESID 23 (A): C 174.515 174.515 175.046 -0.531 RESID 23 (A): CA 51.570 51.570 50.674 0.896 RESID 23 (A): CB 21.628 21.628 23.349 -1.721 RESID 23 (A): H 8.727 8.727 8.674 0.053 RESID 24 (A): N 122.486 122.486 123.813 -1.327 RESID 24 (A): HA 5.181 5.181 4.848 0.333 RESID 24 (A): C 176.835 176.835 176.056 0.779 RESID 24 (A): CA 51.570 51.570 50.630 0.940 RESID 24 (A): CB 20.120 20.120 20.882 -0.762 RESID 24 (A): H 8.675 8.675 8.976 -0.301 RESID 25 (Y): N 122.698 122.698 125.807 -3.109 RESID 25 (Y): HA 5.010 5.010 3.937 1.073 RESID 25 (Y): CA 54.340 54.340 55.517 -1.177 RESID 25 (Y): CB 39.850 39.850 37.633 2.217 RESID 25 (Y): H 8.270 8.270 8.449 -0.179 RESID 26 (L): N 127.997 127.997 128.244 -0.247 RESID 26 (L): HA 3.920 3.920 3.993 -0.073 RESID 26 (L): C 175.983 175.983 176.590 -0.607 RESID 26 (L): CA 56.726 56.726 56.151 0.575 RESID 26 (L): CB 41.070 41.070 42.896 -1.826 RESID 26 (L): H 8.700 8.700 7.869 0.831 RESID 27 (G): N 102.901 102.901 101.260 1.641 RESID 27 (G): C 176.219 176.219 171.644 4.575 RESID 27 (G): CA 43.601 43.601 44.844 -1.243 RESID 27 (G): H 5.891 5.891 7.722 -1.831 RESID 28 (S): N 111.551 111.551 114.601 -3.050 RESID 28 (S): HA 5.785 5.785 5.378 0.407 RESID 28 (S): CA 56.258 56.258 57.469 -1.211 RESID 28 (S): CB 65.632 65.632 66.580 -0.948 RESID 28 (S): H 7.981 7.981 8.292 -0.311 RESID 29 (M): N 119.493 119.493 119.955 -0.462 RESID 29 (M): HA 4.725 4.725 4.868 -0.143 RESID 29 (M): C 174.143 174.143 174.194 -0.051 RESID 29 (M): CA 54.036 54.036 54.224 -0.188 RESID 29 (M): CB 37.268 37.268 36.662 0.606 RESID 29 (M): H 8.704 8.704 9.044 -0.340 RESID 30 (L): N 128.150 128.150 122.942 5.208 RESID 30 (L): HA 3.785 3.785 3.559 0.226 RESID 30 (L): C 175.857 175.857 175.031 0.826 RESID 30 (L): CA 56.250 56.250 53.869 2.381 RESID 30 (L): CB 42.660 42.660 41.395 1.264 RESID 30 (L): H 8.630 8.630 8.370 0.260 RESID 31 (I): N 127.723 127.723 128.273 -0.550 RESID 31 (I): HA 4.190 4.190 4.055 0.135 RESID 31 (I): C 174.881 174.881 175.111 -0.230 RESID 31 (I): CA 57.660 57.660 59.200 -1.540 RESID 31 (I): CB 37.110 37.110 37.387 -0.277 RESID 31 (I): H 8.560 8.560 8.137 0.423 RESID 32 (K): HA 4.055 4.055 3.639 0.416 RESID 32 (K): C 176.272 176.272 176.905 -0.633 RESID 32 (K): CA 58.601 58.601 57.847 0.754 RESID 32 (K): CB 32.820 32.820 32.827 -0.007 RESID 33 (E): N 118.638 118.638 120.710 -2.072 RESID 33 (E): HA 4.388 4.388 4.326 0.062 RESID 33 (E): C 173.962 173.962 175.284 -1.322 RESID 33 (E): CA 54.851 54.851 55.523 -0.671 RESID 33 (E): CB 30.945 30.945 29.133 1.812 RESID 33 (E): H 7.723 7.723 8.153 -0.430 RESID 34 (L): N 126.535 126.535 124.908 1.627 RESID 34 (L): HA 3.945 3.945 4.233 -0.288 RESID 34 (L): C 176.870 176.870 177.121 -0.251 RESID 34 (L): CA 54.850 54.850 55.129 -0.279 RESID 34 (L): CB 41.720 41.720 41.732 -0.012 RESID 34 (L): H 8.446 8.446 8.343 0.103 RESID 35 (R): N 128.447 128.447 123.557 4.890 RESID 35 (R): HA 4.555 4.555 4.570 -0.015 RESID 35 (R): C 176.110 176.110 176.183 -0.073 RESID 35 (R): CA 54.851 54.851 54.602 0.249 RESID 35 (R): CB 30.477 30.477 30.803 -0.326 RESID 35 (R): H 8.680 8.680 8.436 0.244 RESID 36 (G): N 107.406 107.406 112.666 -5.260 RESID 36 (G): CA 45.906 45.906 45.513 0.393 RESID 36 (G): H 7.182 7.182 8.516 -1.334 RESID 37 (T): HA 4.060 4.060 4.156 -0.096 RESID 37 (T): C 176.634 176.634 176.086 0.548 RESID 37 (T): CA 65.632 65.632 63.541 2.091 RESID 37 (T): CB 68.445 68.445 68.779 -0.335 RESID 38 (E): N 122.251 122.251 122.315 -0.064 RESID 38 (E): HA 4.126 4.126 3.939 0.187 RESID 38 (E): C 179.981 179.981 178.411 1.570 RESID 38 (E): CA 60.008 60.008 59.444 0.564 RESID 38 (E): CB 29.539 29.539 28.998 0.541 RESID 38 (E): H 8.450 8.450 8.590 -0.140 RESID 39 (S): N 115.966 115.966 114.358 1.608 RESID 39 (S): C 175.991 175.991 176.477 -0.486 RESID 39 (S): CA 62.820 62.820 61.604 1.216 RESID 39 (S): H 7.522 7.522 7.707 -0.185 RESID 40 (T): HA 4.049 4.049 3.887 0.162 RESID 40 (T): C 175.972 175.972 176.543 -0.571 RESID 40 (T): CA 66.101 66.101 65.315 0.786 RESID 40 (T): CB 67.976 67.976 68.329 -0.353 RESID 41 (Q): N 120.354 120.354 120.040 0.314 RESID 41 (Q): HA 3.759 3.759 4.067 -0.308 RESID 41 (Q): C 178.483 178.483 177.688 0.795 RESID 41 (Q): CA 60.476 60.476 58.645 1.831 RESID 41 (Q): CB 28.133 28.133 28.505 -0.372 RESID 41 (Q): H 8.271 8.271 8.583 -0.312 RESID 42 (D): N 120.757 120.757 121.854 -1.097 RESID 42 (D): HA 4.359 4.359 4.383 -0.024 RESID 42 (D): C 177.480 177.480 177.849 -0.369 RESID 42 (D): CA 57.664 57.664 57.747 -0.083 RESID 42 (D): CB 42.195 42.195 41.170 1.025 RESID 42 (D): H 7.954 7.954 8.040 -0.086 RESID 43 (A): N 120.587 120.587 122.498 -1.911 RESID 43 (A): HA 3.990 3.990 4.128 -0.138 RESID 43 (A): C 179.767 179.767 179.557 0.210 RESID 43 (A): CA 55.320 55.320 55.295 0.025 RESID 43 (A): CB 19.230 19.230 18.336 0.894 RESID 43 (A): H 7.842 7.842 8.380 -0.538 RESID 44 (C): N 115.428 115.428 118.164 -2.736 RESID 44 (C): HA 3.895 3.895 4.010 -0.115 RESID 44 (C): C 176.076 176.076 176.291 -0.215 RESID 44 (C): CA 64.695 64.695 61.880 2.815 RESID 44 (C): CB 27.664 27.664 26.359 1.305 RESID 44 (C): H 7.900 7.900 8.387 -0.487 RESID 45 (A): N 120.487 120.487 122.132 -1.645 RESID 45 (A): HA 4.000 4.000 4.001 -0.001 RESID 45 (A): C 173.506 173.506 179.046 -5.540 RESID 45 (A): CA 55.320 55.320 55.256 0.064 RESID 45 (A): CB 17.940 17.940 18.184 -0.244 RESID 45 (A): H 7.250 7.250 7.932 -0.682 RESID 46 (K): N 119.267 119.267 119.440 -0.173 RESID 46 (K): HA 3.947 3.947 3.905 0.042 RESID 46 (K): C 179.561 179.561 178.912 0.649 RESID 46 (K): H 8.102 8.102 8.140 -0.038 RESID 47 (M): N 118.009 118.009 117.870 0.139 RESID 47 (M): HA 4.214 4.214 4.190 0.024 RESID 47 (M): C 179.526 179.526 177.770 1.756 RESID 47 (M): CA 57.195 57.195 58.628 -1.433 RESID 47 (M): CB 30.945 30.945 32.969 -2.024 RESID 47 (M): H 8.585 8.585 8.376 0.209 RESID 48 (R): N 119.962 119.962 120.359 -0.397 RESID 48 (R): HA 3.856 3.856 3.962 -0.106 RESID 48 (R): C 178.875 178.875 177.335 1.540 RESID 48 (R): CA 60.945 60.945 59.204 1.741 RESID 48 (R): CB 30.477 30.477 29.923 0.554 RESID 48 (R): H 8.190 8.190 8.404 -0.214 RESID 49 (A): N 120.640 120.640 119.576 1.064 RESID 49 (A): HA 3.743 3.743 4.179 -0.436 RESID 49 (A): C 180.169 180.169 179.527 0.642 RESID 49 (A): CA 54.851 54.851 53.941 0.910 RESID 49 (A): CB 17.821 17.821 19.457 -1.636 RESID 49 (A): H 7.671 7.671 8.275 -0.604 RESID 50 (N): N 116.063 116.063 118.469 -2.406 RESID 50 (N): HA 4.474 4.474 4.529 -0.055 RESID 50 (N): C 177.084 177.084 177.286 -0.202 RESID 50 (N): CA 55.789 55.789 55.116 0.673 RESID 50 (N): CB 38.914 38.914 38.472 0.442 RESID 50 (N): H 7.893 7.893 8.133 -0.240 RESID 51 (C): N 116.884 116.884 117.982 -1.098 RESID 51 (C): HA 4.306 4.306 4.460 -0.154 RESID 51 (C): C 175.002 175.002 175.395 -0.393 RESID 51 (C): CA 61.414 61.414 57.866 3.548 RESID 51 (C): CB 27.664 27.664 26.890 0.774 RESID 51 (C): H 7.770 7.770 8.299 -0.529 RESID 52 (Q): N 117.831 117.831 120.174 -2.343 RESID 52 (Q): HA 4.228 4.228 4.201 0.027 RESID 52 (Q): CA 56.726 56.726 57.460 -0.734 RESID 52 (Q): CB 29.070 29.070 27.808 1.262 RESID 52 (Q): H 7.796 7.796 8.074 -0.278 RESID 53 (K): N 118.841 118.841 119.743 -0.902 RESID 53 (K): CA 57.195 57.195 58.410 -1.216 RESID 53 (K): CB 33.289 33.289 32.561 0.728 RESID 53 (K): H 7.686 7.686 7.643 0.043 RESID 55 (T): HA 4.304 4.304 4.058 0.246 RESID 55 (T): CA 63.757 63.757 64.832 -1.075 RESID 55 (T): CB 68.914 68.914 68.692 0.222 RESID 56 (E): N 120.861 120.861 119.684 1.177 RESID 56 (E): HA 4.147 4.147 4.048 0.099 RESID 56 (E): C 177.656 177.656 177.677 -0.021 RESID 56 (E): CA 58.133 58.133 58.899 -0.766 RESID 56 (E): CB 30.008 30.008 28.700 1.308 RESID 56 (E): H 8.311 8.311 8.409 -0.098 RESID 57 (Q): N 118.397 118.397 117.168 1.229 RESID 57 (Q): HA 4.142 4.142 4.178 -0.036 RESID 57 (Q): C 177.275 177.275 178.405 -1.130 RESID 57 (Q): CA 57.664 57.664 57.636 0.028 RESID 57 (Q): CB 29.070 29.070 28.861 0.209 RESID 57 (Q): H 7.899 7.899 7.493 0.406 RESID 58 (M): N 118.897 118.897 116.450 2.447 RESID 58 (M): HA 4.350 4.350 4.367 -0.017 RESID 58 (M): C 177.172 177.172 176.808 0.364 RESID 58 (M): CA 56.726 56.726 57.298 -0.572 RESID 58 (M): CB 32.196 32.196 32.998 -0.802 RESID 58 (M): H 8.036 8.036 7.699 0.337 RESID 59 (K): N 119.779 119.779 117.021 2.758 RESID 59 (K): HA 4.231 4.231 4.354 -0.123 RESID 59 (K): C 176.676 176.676 175.615 1.061 RESID 59 (K): CA 57.195 57.195 55.797 1.398 RESID 59 (K): CB 32.820 32.820 33.158 -0.338 RESID 59 (K): H 7.901 7.901 7.636 0.265 RESID 60 (K): N 119.993 119.993 120.080 -0.087 RESID 60 (K): HA 4.335 4.335 4.524 -0.189 RESID 60 (K): C 176.336 176.336 174.705 1.631 RESID 60 (K): CA 56.258 56.258 55.647 0.612 RESID 60 (K): CB 32.820 32.820 32.983 -0.164 RESID 60 (K): H 7.877 7.877 7.207 0.670 RESID 61 (V): N 122.649 122.649 120.360 2.289 RESID 61 (V): HA 4.380 4.380 4.490 -0.110 RESID 61 (V): C 174.210 174.210 173.864 0.346 RESID 61 (V): CA 60.000 60.000 58.100 1.900 RESID 61 (V): CB 32.350 32.350 33.770 -1.420 RESID 61 (V): H 7.708 7.708 7.995 -0.287 RESID 62 (P): HA 4.663 4.663 4.685 -0.022 RESID 62 (P): C 176.656 176.656 176.422 0.234 RESID 62 (P): CA 62.820 62.820 62.738 0.082 RESID 62 (P): CB 31.883 31.883 32.200 -0.317 RESID 63 (T): N 117.155 117.155 117.285 -0.130 RESID 63 (T): HA 4.830 4.830 4.718 0.112 RESID 63 (T): C 174.682 174.682 173.846 0.836 RESID 63 (T): CA 62.820 62.820 62.686 0.134 RESID 63 (T): CB 69.382 69.382 70.261 -0.879 RESID 63 (T): H 8.303 8.303 8.449 -0.146 RESID 64 (I): N 121.004 121.004 120.527 0.477 RESID 64 (I): CA 58.600 58.600 59.680 -1.080 RESID 64 (I): CB 42.690 42.690 42.137 0.553 RESID 64 (I): H 9.348 9.348 8.800 0.548 RESID 65 (I): HA 4.740 4.740 4.020 0.720 RESID 65 (I): C 175.378 175.378 174.505 0.873 RESID 65 (I): CA 60.080 60.080 61.733 -1.653 RESID 65 (I): CB 38.750 38.750 37.370 1.380 RESID 66 (L): N 110.343 110.343 130.178 -19.835 RESID 66 (L): HA 4.850 4.850 4.757 0.093 RESID 66 (L): C 174.982 174.982 175.495 -0.513 RESID 66 (L): CA 53.910 53.910 54.122 -0.212 RESID 66 (L): CB 44.230 44.230 43.079 1.151 RESID 66 (L): H 9.610 9.610 9.165 0.445 RESID 67 (S): N 120.990 120.990 120.697 0.293 RESID 67 (S): HA 5.405 5.405 4.875 0.530 RESID 67 (S): C 174.405 174.405 173.309 1.096 RESID 67 (S): CA 57.195 57.195 57.030 0.165 RESID 67 (S): CB 64.695 64.695 64.190 0.505 RESID 67 (S): H 9.260 9.260 9.084 0.176 RESID 68 (V): N 128.176 128.176 126.490 1.686 RESID 68 (V): HA 4.493 4.493 4.443 0.050 RESID 68 (V): C 173.891 173.891 173.415 0.476 RESID 68 (V): CA 62.350 62.350 61.091 1.259 RESID 68 (V): CB 33.750 33.750 33.954 -0.204 RESID 68 (V): H 9.225 9.225 8.713 0.512 RESID 69 (S): N 121.697 121.697 123.987 -2.290 RESID 69 (S): HA 4.837 4.837 4.950 -0.113 RESID 69 (S): C 173.188 173.188 175.079 -1.891 RESID 69 (S): CA 57.195 57.195 55.286 1.909 RESID 69 (S): CB 67.976 67.976 65.264 2.712 RESID 69 (S): H 8.869 8.869 8.759 0.110 RESID 70 (A): N 118.689 118.689 127.427 -8.738 RESID 70 (A): HA 4.150 4.150 4.237 -0.087 RESID 70 (A): C 176.714 176.714 177.398 -0.684 RESID 70 (A): CA 53.910 53.910 54.104 -0.194 RESID 70 (A): CB 18.600 18.600 18.739 -0.139 RESID 70 (A): H 8.810 8.810 9.157 -0.347 RESID 71 (K): N 112.633 112.633 116.523 -3.890 RESID 71 (K): HA 4.275 4.275 4.421 -0.146 RESID 71 (K): C 177.033 177.033 176.093 0.940 RESID 71 (K): CA 57.195 57.195 54.595 2.600 RESID 71 (K): CB 33.289 33.289 33.876 -0.587 RESID 71 (K): H 7.830 7.830 7.793 0.037 RESID 72 (G): N 108.432 108.432 106.578 1.854 RESID 72 (G): CA 45.476 45.476 45.356 0.120 RESID 72 (G): H 7.685 7.685 7.577 0.108 RESID 73 (V): N 120.414 120.414 117.800 2.614 RESID 73 (V): HA 5.000 5.000 4.807 0.193 RESID 73 (V): CA 60.470 60.470 59.710 0.760 RESID 73 (V): CB 35.630 35.630 35.646 -0.016 RESID 73 (V): H 8.620 8.620 7.797 0.823 RESID 74 (K): N 125.257 125.257 123.767 1.490 RESID 74 (K): HA 5.016 5.016 4.535 0.481 RESID 74 (K): CA 54.383 54.383 53.867 0.516 RESID 74 (K): CB 36.570 36.570 36.041 0.529 RESID 74 (K): H 8.783 8.783 8.667 0.116 RESID 75 (F): N 119.414 119.414 118.029 1.385 RESID 75 (F): HA 5.700 5.700 5.638 0.062 RESID 75 (F): CA 53.920 53.920 56.112 -2.192 RESID 75 (F): CB 40.610 40.610 40.895 -0.285 RESID 75 (F): H 8.432 8.432 8.780 -0.348 RESID 76 (I): N 121.430 121.430 122.351 -0.921 RESID 76 (I): HA 4.840 4.840 4.932 -0.092 RESID 76 (I): C 175.249 175.249 174.519 0.730 RESID 76 (I): CA 59.070 59.070 59.621 -0.551 RESID 76 (I): CB 41.220 41.220 42.462 -1.242 RESID 76 (I): H 8.960 8.960 8.374 0.586 RESID 77 (D): N 125.744 125.744 123.474 2.270 RESID 77 (D): HA 4.563 4.563 5.042 -0.479 RESID 77 (D): C 177.569 177.569 176.378 1.191 RESID 77 (D): CA 55.789 55.789 52.603 3.186 RESID 77 (D): CB 43.601 43.601 41.683 1.918 RESID 77 (D): H 8.750 8.750 8.571 0.179 RESID 78 (A): N 128.632 128.632 124.710 3.922 RESID 78 (A): HA 3.970 3.970 4.305 -0.335 RESID 78 (A): C 178.052 178.052 177.741 0.311 RESID 78 (A): CA 54.830 54.830 54.182 0.648 RESID 78 (A): CB 18.793 18.793 18.309 0.484 RESID 78 (A): H 8.700 8.700 8.791 -0.091 RESID 79 (T): N 113.087 113.087 110.534 2.553 RESID 79 (T): HA 4.194 4.194 4.196 -0.002 RESID 79 (T): C 175.587 175.587 175.310 0.277 RESID 79 (T): CA 64.695 64.695 64.268 0.427 RESID 79 (T): CB 69.382 69.382 68.755 0.627 RESID 79 (T): H 8.779 8.779 8.005 0.774 RESID 80 (N): N 118.434 118.434 118.514 -0.080 RESID 80 (N): HA 4.737 4.737 4.717 0.020 RESID 80 (N): CA 53.445 53.445 52.832 0.613 RESID 80 (N): CB 39.383 39.383 38.991 0.392 RESID 80 (N): H 8.584 8.584 7.810 0.774 RESID 81 (K): N 112.429 112.429 117.396 -4.967 RESID 81 (K): C 174.909 174.909 174.981 -0.072 RESID 81 (K): CA 57.664 57.664 57.764 -0.100 RESID 81 (K): CB 28.602 28.602 30.748 -2.146 RESID 81 (K): H 7.966 7.966 8.399 -0.433 RESID 82 (N): N 116.806 116.806 116.121 0.685 RESID 82 (N): HA 4.590 4.590 4.748 -0.158 RESID 82 (N): C 174.999 174.999 174.813 0.186 RESID 82 (N): CA 52.976 52.976 52.522 0.454 RESID 82 (N): CB 38.445 38.445 40.405 -1.960 RESID 82 (N): H 8.455 8.455 8.052 0.403 RESID 83 (I): N 122.447 122.447 120.890 1.557 RESID 83 (I): HA 4.030 4.030 4.348 -0.318 RESID 83 (I): C 176.572 176.572 175.901 0.671 RESID 83 (I): CA 62.350 62.350 60.278 2.072 RESID 83 (I): CB 37.970 37.970 36.517 1.453 RESID 83 (I): H 8.650 8.650 8.364 0.286 RESID 84 (I): N 129.339 129.339 128.173 1.166 RESID 84 (I): HA 3.920 3.920 4.078 -0.158 RESID 84 (I): C 175.873 175.873 175.883 -0.010 RESID 84 (I): CA 62.810 62.810 64.047 -1.237 RESID 84 (I): CB 38.840 38.840 38.707 0.133 RESID 84 (I): H 8.930 8.930 8.875 0.055 RESID 85 (A): N 118.867 118.867 118.203 0.664 RESID 85 (A): C 174.100 174.100 174.456 -0.356 RESID 85 (A): CA 51.570 51.570 52.455 -0.885 RESID 85 (A): H 7.048 7.048 7.902 -0.854 RESID 87 (H): HA 5.154 5.154 4.781 0.373 RESID 87 (H): C 174.986 174.986 173.974 1.012 RESID 87 (H): CB 34.350 34.350 34.468 -0.118 RESID 88 (E): N 125.372 125.372 121.841 3.531 RESID 88 (E): HA 4.521 4.521 4.166 0.355 RESID 88 (E): C 179.047 179.047 177.568 1.479 RESID 88 (E): CA 56.726 56.726 57.108 -0.382 RESID 88 (E): CB 30.477 30.477 30.083 0.394 RESID 88 (E): H 9.106 9.106 8.622 0.484 RESID 89 (I): N 124.132 124.132 123.826 0.306 RESID 89 (I): HA 4.019 4.019 3.800 0.219 RESID 89 (I): C 176.095 176.095 177.370 -1.275 RESID 89 (I): CA 62.351 62.351 65.320 -2.969 RESID 89 (I): CB 38.914 38.914 38.383 0.531 RESID 89 (I): H 8.055 8.055 8.875 -0.820 RESID 90 (R): N 116.949 116.949 114.672 2.277 RESID 90 (R): HA 4.338 4.338 4.581 -0.243 RESID 90 (R): C 176.578 176.578 176.190 0.388 RESID 90 (R): CA 57.664 57.664 57.843 -0.179 RESID 90 (R): CB 29.070 29.070 29.532 -0.462 RESID 90 (R): H 8.045 8.045 8.557 -0.512 RESID 91 (N): N 116.320 116.320 116.147 0.173 RESID 91 (N): HA 5.153 5.153 4.723 0.430 RESID 91 (N): C 174.595 174.595 175.237 -0.642 RESID 91 (N): CA 52.508 52.508 53.600 -1.092 RESID 91 (N): CB 39.852 39.852 39.823 0.029 RESID 91 (N): H 8.067 8.067 7.704 0.363 RESID 92 (I): N 122.441 122.441 121.875 0.566 RESID 92 (I): HA 5.073 5.073 3.813 1.260 RESID 92 (I): C 175.229 175.229 175.757 -0.528 RESID 92 (I): CA 61.880 61.880 62.390 -0.510 RESID 92 (I): CB 39.850 39.850 37.306 2.544 RESID 92 (I): H 7.483 7.483 7.563 -0.080 RESID 93 (S): N 120.329 120.329 123.442 -3.113 RESID 93 (S): HA 4.684 4.684 4.208 0.476 RESID 93 (S): C 180.744 180.744 174.412 6.332 RESID 93 (S): CA 57.664 57.664 61.436 -3.772 RESID 93 (S): CB 66.570 66.570 63.887 2.683 RESID 93 (S): H 9.545 9.545 8.493 1.052 RESID 94 (C): N 110.900 110.900 116.278 -5.378 RESID 94 (C): HA 3.812 3.812 4.681 -0.869 RESID 94 (C): C 173.973 173.973 172.456 1.517 RESID 94 (C): CA 59.539 59.539 58.857 0.682 RESID 94 (C): CB 26.258 26.258 30.351 -4.093 RESID 94 (C): H 8.858 8.858 8.077 0.781 RESID 95 (A): N 121.379 121.379 123.556 -2.177 RESID 95 (A): HA 4.430 4.430 4.687 -0.257 RESID 95 (A): C 178.098 178.098 174.862 3.236 RESID 95 (A): CA 52.650 52.650 51.861 0.789 RESID 95 (A): CB 19.300 19.300 21.792 -2.492 RESID 95 (A): H 8.360 8.360 8.538 -0.178 RESID 96 (A): N 122.576 122.576 124.861 -2.285 RESID 96 (A): HA 4.680 4.680 4.786 -0.106 RESID 96 (A): C 175.716 175.716 174.767 0.949 RESID 96 (A): CA 52.440 52.440 51.643 0.797 RESID 96 (A): CB 22.700 22.700 22.206 0.494 RESID 96 (A): H 9.080 9.080 8.850 0.230 RESID 97 (Q): N 116.903 116.903 120.658 -3.755 RESID 97 (Q): HA 4.930 4.930 4.679 0.251 RESID 97 (Q): C 175.270 175.270 174.020 1.250 RESID 97 (Q): CA 54.851 54.851 53.792 1.059 RESID 97 (Q): CB 33.758 33.758 31.952 1.806 RESID 97 (Q): H 8.369 8.369 8.280 0.089 RESID 98 (D): N 124.971 124.971 122.138 2.833 RESID 98 (D): C 175.217 175.217 175.722 -0.505 RESID 98 (D): CA 52.039 52.039 52.811 -0.772 RESID 98 (D): CB 42.195 42.195 42.506 -0.311 RESID 98 (D): H 8.395 8.395 8.420 -0.025 RESID 99 (P): HA 4.234 4.234 4.365 -0.131 RESID 99 (P): C 178.433 178.433 177.596 0.837 RESID 99 (P): CA 64.695 64.695 65.296 -0.602 RESID 99 (P): CB 32.352 32.352 31.974 0.378 RESID 100 (E): N 116.223 116.223 118.208 -1.985 RESID 100 (E): HA 4.220 4.220 4.139 0.081 RESID 100 (E): C 176.678 176.678 175.753 0.925 RESID 100 (E): CA 56.726 56.726 58.505 -1.778 RESID 100 (E): CB 30.945 30.945 28.794 2.151 RESID 100 (E): H 8.643 8.643 8.675 -0.032 RESID 101 (D): N 119.053 119.053 119.226 -0.173 RESID 101 (D): HA 4.543 4.543 4.871 -0.328 RESID 101 (D): C 174.771 174.771 176.088 -1.317 RESID 101 (D): CA 53.914 53.914 53.041 0.873 RESID 101 (D): CB 40.789 40.789 41.229 -0.440 RESID 101 (D): H 7.597 7.597 7.971 -0.374 RESID 102 (L): N 123.986 123.986 120.882 3.104 RESID 102 (L): HA 4.390 4.390 4.272 0.118 RESID 102 (L): C 177.141 177.141 177.837 -0.696 RESID 102 (L): CA 57.660 57.660 57.442 0.218 RESID 102 (L): CB 42.660 42.660 41.298 1.362 RESID 102 (L): H 8.534 8.534 7.596 0.938 RESID 103 (S): N 112.339 112.339 111.899 0.440 RESID 103 (S): HA 4.290 4.290 4.317 -0.027 RESID 103 (S): C 174.106 174.106 175.089 -0.983 RESID 103 (S): CA 60.945 60.945 60.973 -0.028 RESID 103 (S): CB 63.757 63.757 63.402 0.355 RESID 103 (S): H 7.867 7.867 8.228 -0.361 RESID 104 (T): N 123.070 123.070 119.703 3.367 RESID 104 (T): HA 5.373 5.373 4.411 0.962 RESID 104 (T): C 180.693 180.693 173.223 7.470 RESID 104 (T): CA 63.289 63.289 63.922 -0.633 RESID 104 (T): CB 69.382 69.382 68.319 1.063 RESID 104 (T): H 8.830 8.830 8.083 0.747 RESID 105 (F): N 122.582 122.582 126.043 -3.461 RESID 105 (F): HA 5.470 5.470 5.085 0.385 RESID 105 (F): C 179.211 179.211 172.462 6.749 RESID 105 (F): CA 55.320 55.320 55.282 0.038 RESID 105 (F): CB 41.790 41.790 41.967 -0.177 RESID 105 (F): H 9.170 9.170 8.929 0.241 RESID 106 (A): N 119.567 119.567 127.518 -7.951 RESID 106 (A): C 175.603 175.603 175.374 0.229 RESID 106 (A): H 8.770 8.770 9.209 -0.439 RESID 107 (Y): N 109.933 109.933 121.049 -11.116 RESID 107 (Y): HA 4.920 4.920 5.459 -0.539 RESID 107 (Y): C 180.426 180.426 173.303 7.123 RESID 107 (Y): CA 57.080 57.080 54.314 2.766 RESID 107 (Y): CB 40.789 40.789 41.475 -0.686 RESID 107 (Y): H 7.950 7.950 8.970 -1.020 RESID 108 (I): N 120.613 120.613 117.841 2.772 RESID 108 (I): HA 5.370 5.370 4.660 0.710 RESID 108 (I): C 176.212 176.212 175.951 0.261 RESID 108 (I): CA 59.540 59.540 59.066 0.474 RESID 108 (I): CB 39.380 39.380 38.687 0.693 RESID 108 (I): H 8.869 8.869 8.759 0.110 RESID 109 (T): N 116.505 116.505 117.767 -1.262 RESID 109 (T): HA 5.669 5.669 4.773 0.896 RESID 109 (T): C 173.505 173.505 173.620 -0.115 RESID 109 (T): CA 59.070 59.070 60.695 -1.625 RESID 109 (T): H 9.489 9.489 8.129 1.360 RESID 110 (K): N 122.960 122.960 120.659 2.301 RESID 110 (K): HA 4.460 4.460 4.141 0.319 RESID 110 (K): C 175.937 175.937 175.933 0.004 RESID 110 (K): CA 55.789 55.789 56.334 -0.545 RESID 110 (K): CB 34.227 34.227 32.804 1.423 RESID 110 (K): H 7.831 7.831 8.627 -0.796 RESID 111 (D): N 127.409 127.409 120.388 7.021 RESID 111 (D): HA 4.781 4.781 4.641 0.140 RESID 111 (D): C 176.396 176.396 177.487 -1.091 RESID 111 (D): CA 53.914 53.914 52.231 1.683 RESID 111 (D): CB 43.133 43.133 41.964 1.169 RESID 111 (D): H 8.769 8.769 8.518 0.251 RESID 112 (L): N 125.913 125.913 121.411 4.502 RESID 112 (L): HA 4.150 4.150 3.881 0.270 RESID 112 (L): C 178.553 178.553 177.799 0.754 RESID 112 (L): CA 57.190 57.190 57.542 -0.352 RESID 112 (L): CB 41.790 41.790 41.892 -0.102 RESID 112 (L): H 8.593 8.593 8.564 0.029 RESID 113 (K): N 117.189 117.189 115.426 1.763 RESID 113 (K): HA 4.262 4.262 4.236 0.026 RESID 113 (K): C 177.180 177.180 175.705 1.475 RESID 113 (K): CA 58.133 58.133 55.983 2.150 RESID 113 (K): CB 32.820 32.820 32.451 0.369 RESID 113 (K): H 8.207 8.207 7.675 0.532 RESID 114 (S): N 112.492 112.492 113.190 -0.698 RESID 114 (S): CA 58.601 58.601 58.610 -0.009 RESID 114 (S): CB 65.164 65.164 61.699 3.465 RESID 114 (S): H 7.755 7.755 8.255 -0.500 RESID 115 (N): HA 4.389 4.389 4.809 -0.420 RESID 115 (N): C 174.203 174.203 175.300 -1.097 RESID 115 (N): CA 54.383 54.383 54.545 -0.162 RESID 115 (N): CB 37.977 37.977 40.481 -2.504 RESID 116 (H): N 116.822 116.822 117.467 -0.645 RESID 116 (H): HA 4.930 4.930 4.834 0.096 RESID 116 (H): C 173.898 173.898 173.533 0.365 RESID 116 (H): CA 54.910 54.910 54.404 0.506 RESID 116 (H): CB 32.650 32.650 32.799 -0.149 RESID 116 (H): H 7.690 7.690 8.033 -0.343 RESID 117 (H): N 118.253 118.253 120.697 -2.444 RESID 117 (H): HA 5.320 5.320 4.733 0.587 RESID 117 (H): C 173.695 173.695 173.772 -0.077 RESID 117 (H): CA 56.350 56.350 55.252 1.098 RESID 117 (H): CB 32.350 32.350 29.607 2.743 RESID 117 (H): H 8.340 8.340 8.308 0.032 RESID 118 (Y): N 118.301 118.301 126.360 -8.059 RESID 118 (Y): HA 5.010 5.010 4.932 0.078 RESID 118 (Y): C 173.530 173.530 174.852 -1.322 RESID 118 (Y): CA 56.730 56.730 56.811 -0.081 RESID 118 (Y): CB 43.240 43.240 41.480 1.760 RESID 118 (Y): H 9.080 9.080 8.356 0.724 RESID 119 (C): N 121.015 121.015 122.688 -1.673 RESID 119 (C): HA 5.063 5.063 4.501 0.562 RESID 119 (C): C 180.664 180.664 173.994 6.670 RESID 119 (C): CA 56.726 56.726 57.542 -0.816 RESID 119 (C): CB 29.539 29.539 28.634 0.904 RESID 119 (C): H 9.120 9.120 9.080 0.040 RESID 120 (H): N 110.134 110.134 125.882 -15.748 RESID 120 (H): HA 4.699 4.699 4.855 -0.156 RESID 120 (H): C 180.776 180.776 173.822 6.954 RESID 120 (H): CA 55.320 55.320 55.221 0.099 RESID 120 (H): CB 32.352 32.352 30.779 1.573 RESID 120 (H): H 8.482 8.482 8.923 -0.441 RESID 121 (V): N 120.855 120.855 123.686 -2.831 RESID 121 (V): HA 4.350 4.350 4.337 0.013 RESID 121 (V): C 173.419 173.419 172.946 0.473 RESID 121 (V): CA 61.410 61.410 60.651 0.759 RESID 121 (V): CB 33.280 33.280 33.117 0.163 RESID 121 (V): H 7.929 7.929 8.581 -0.652 RESID 122 (F): N 124.384 124.384 128.063 -3.679 RESID 122 (F): HA 5.420 5.420 5.097 0.323 RESID 122 (F): C 174.876 174.876 174.337 0.539 RESID 122 (F): CA 55.320 55.320 55.433 -0.113 RESID 122 (F): CB 44.540 44.540 43.066 1.474 RESID 122 (F): H 8.910 8.910 8.895 0.015 RESID 123 (T): N 112.451 112.451 113.717 -1.266 RESID 123 (T): HA 5.147 5.147 4.711 0.436 RESID 123 (T): C 174.096 174.096 173.391 0.705 RESID 123 (T): CA 61.843 61.843 59.569 2.274 RESID 123 (T): CB 71.218 71.218 70.555 0.663 RESID 123 (T): H 8.668 8.668 8.844 -0.176 RESID 124 (A): N 128.922 128.922 125.221 3.701 RESID 124 (A): HA 4.720 4.720 4.776 -0.056 RESID 124 (A): C 177.168 177.168 176.742 0.426 RESID 124 (A): CA 50.890 50.890 50.289 0.601 RESID 124 (A): CB 21.100 21.100 21.701 -0.601 RESID 124 (A): H 9.180 9.180 8.357 0.823 RESID 125 (F): N 115.427 115.427 118.681 -3.254 RESID 125 (F): HA 4.290 4.290 4.363 -0.073 RESID 125 (F): C 174.703 174.703 175.472 -0.769 RESID 125 (F): CA 60.470 60.470 58.494 1.976 RESID 125 (F): CB 38.060 38.060 39.366 -1.306 RESID 125 (F): H 8.560 8.560 9.162 -0.602 RESID 126 (D): N 115.745 115.745 118.712 -2.967 RESID 126 (D): HA 4.843 4.843 4.888 -0.045 RESID 126 (D): C 176.532 176.532 176.144 0.388 RESID 126 (D): CA 53.445 53.445 53.450 -0.005 RESID 126 (D): CB 44.070 44.070 42.864 1.206 RESID 126 (D): H 7.417 7.417 7.834 -0.417 RESID 127 (V): N 121.923 121.923 123.116 -1.193 RESID 127 (V): HA 3.590 3.590 3.654 -0.064 RESID 127 (V): C 176.863 176.863 176.527 0.336 RESID 127 (V): CA 65.630 65.630 65.809 -0.179 RESID 127 (V): CB 31.830 31.830 32.095 -0.265 RESID 127 (V): H 8.508 8.508 8.756 -0.248 RESID 128 (N): N 118.851 118.851 118.653 0.198 RESID 128 (N): HA 4.476 4.476 4.488 -0.012 RESID 128 (N): C 178.251 178.251 177.609 0.642 RESID 128 (N): CA 56.258 56.258 56.213 0.045 RESID 128 (N): CB 37.977 37.977 37.974 0.003 RESID 128 (N): H 8.207 8.207 8.338 -0.131 RESID 129 (L): N 122.549 122.549 119.841 2.708 RESID 129 (L): HA 4.210 4.210 3.765 0.445 RESID 129 (L): C 178.003 178.003 178.270 -0.267 RESID 129 (L): CA 57.190 57.190 57.158 0.032 RESID 129 (L): CB 41.790 41.790 41.156 0.634 RESID 129 (L): H 8.223 8.223 7.507 0.716 RESID 130 (A): N 120.036 120.036 122.795 -2.759 RESID 130 (A): HA 3.310 3.310 3.862 -0.552 RESID 130 (A): C 178.172 178.172 178.597 -0.425 RESID 130 (A): CA 55.780 55.780 55.156 0.624 RESID 130 (A): CB 19.070 19.070 18.102 0.968 RESID 130 (A): H 7.360 7.360 8.492 -1.132 RESID 131 (A): N 116.989 116.989 120.472 -3.483 RESID 131 (A): HA 3.710 3.710 3.913 -0.203 RESID 131 (A): C 180.163 180.163 179.908 0.255 RESID 131 (A): CA 55.780 55.780 54.932 0.848 RESID 131 (A): CB 17.830 17.830 18.172 -0.342 RESID 131 (A): H 7.360 7.360 7.946 -0.586 RESID 132 (E): N 119.462 119.462 119.349 0.113 RESID 132 (E): HA 3.888 3.888 3.946 -0.058 RESID 132 (E): C 179.243 179.243 178.878 0.365 RESID 132 (E): CA 59.539 59.539 59.365 0.174 RESID 132 (E): CB 29.539 29.539 29.512 0.027 RESID 132 (E): H 7.673 7.673 7.992 -0.319 RESID 133 (I): N 123.218 123.218 120.946 2.272 RESID 133 (I): HA 2.780 2.780 3.619 -0.839 RESID 133 (I): C 177.421 177.421 178.264 -0.843 RESID 133 (I): CA 66.490 66.490 65.387 1.103 RESID 133 (I): CB 36.650 36.650 37.774 -1.124 RESID 133 (I): H 8.154 8.154 7.738 0.416 RESID 134 (I): N 118.244 118.244 118.823 -0.579 RESID 134 (I): HA 3.540 3.540 3.512 0.028 RESID 134 (I): C 179.385 179.385 178.087 1.298 RESID 134 (I): CA 63.280 63.280 64.736 -1.456 RESID 134 (I): CB 36.100 36.100 36.536 -0.436 RESID 134 (I): H 7.376 7.376 7.898 -0.522 RESID 135 (L): N 123.061 123.061 119.689 3.372 RESID 135 (L): HA 4.190 4.190 3.979 0.210 RESID 135 (L): C 179.858 179.858 179.293 0.565 RESID 135 (L): CA 58.190 58.190 58.885 -0.695 RESID 135 (L): CB 41.860 41.860 41.199 0.661 RESID 135 (L): H 8.036 8.036 8.023 0.013 RESID 136 (T): N 119.647 119.647 115.200 4.447 RESID 136 (T): HA 3.725 3.725 4.045 -0.320 RESID 136 (T): C 176.088 176.088 176.735 -0.647 RESID 136 (T): CA 58.601 58.601 66.497 -7.896 RESID 136 (T): CB 67.976 67.976 68.763 -0.787 RESID 136 (T): H 8.508 8.508 8.401 0.107 RESID 137 (L): N 123.182 123.182 121.403 1.779 RESID 137 (L): HA 3.740 3.740 3.855 -0.115 RESID 137 (L): C 178.341 178.341 178.551 -0.210 RESID 137 (L): CA 58.260 58.260 58.781 -0.521 RESID 137 (L): CB 41.550 41.550 41.140 0.410 RESID 137 (L): H 8.520 8.520 8.642 -0.122 RESID 138 (G): N 105.266 105.266 105.203 0.063 RESID 138 (G): C 176.973 176.973 175.643 1.330 RESID 138 (G): CA 47.351 47.351 46.724 0.627 RESID 138 (G): H 7.858 7.858 7.814 0.044 RESID 139 (Q): N 123.485 123.485 122.326 1.159 RESID 139 (Q): C 177.891 177.891 178.276 -0.385 RESID 139 (Q): CA 58.601 58.601 58.597 0.004 RESID 139 (Q): CB 28.133 28.133 28.559 -0.426 RESID 139 (Q): H 8.195 8.195 8.445 -0.250 RESID 140 (A): N 122.754 122.754 122.460 0.294 RESID 140 (A): HA 3.709 3.709 4.199 -0.490 RESID 140 (A): C 178.987 178.987 179.396 -0.409 RESID 140 (A): CA 55.780 55.780 54.874 0.905 RESID 140 (A): CB 17.410 17.410 18.134 -0.725 RESID 140 (A): H 8.530 8.530 8.527 0.003 RESID 141 (F): N 116.275 116.275 119.843 -3.568 RESID 141 (F): HA 4.090 4.090 4.223 -0.133 RESID 141 (F): C 178.129 178.129 177.319 0.810 RESID 141 (F): CA 61.240 61.240 60.195 1.045 RESID 141 (F): CB 39.383 39.383 38.600 0.783 RESID 141 (F): H 7.920 7.920 8.264 -0.344 RESID 142 (E): N 119.967 119.967 119.185 0.782 RESID 142 (E): HA 4.227 4.227 3.569 0.658 RESID 142 (E): C 179.250 179.250 177.988 1.262 RESID 142 (E): CA 59.539 59.539 58.328 1.211 RESID 142 (E): CB 29.539 29.539 29.840 -0.301 RESID 142 (E): H 7.713 7.713 7.904 -0.191 RESID 143 (V): N 120.189 120.189 118.954 1.235 RESID 143 (V): HA 3.683 3.683 3.728 -0.045 RESID 143 (V): C 178.066 178.066 175.890 2.176 RESID 143 (V): CA 66.570 66.570 64.668 1.902 RESID 143 (V): CB 31.883 31.883 32.286 -0.403 RESID 143 (V): H 8.608 8.608 7.757 0.851 RESID 144 (A): N 121.753 121.753 119.025 2.728 RESID 144 (A): HA 4.000 4.000 4.000 0.000 RESID 144 (A): C 180.776 180.776 176.169 4.607 RESID 144 (A): CA 55.780 55.780 52.656 3.124 RESID 144 (A): CB 18.770 18.770 16.708 2.062 RESID 144 (A): H 8.399 8.399 7.540 0.859 RESID 145 (Y): N 119.962 119.962 120.520 -0.558 RESID 145 (Y): HA 4.190 4.190 4.430 -0.240 RESID 145 (Y): C 177.645 177.645 174.626 3.019 RESID 145 (Y): CA 60.880 60.880 58.315 2.565 RESID 145 (Y): CB 37.980 37.980 39.873 -1.893 RESID 145 (Y): H 8.190 8.190 8.092 0.098 N HA C CA CB H RESID 15 (I): ----- -0.020 0.467 1.151 0.963 ----- RESID 16 (A): 0.711 -0.056 0.021 0.224 0.889 0.287 RESID 17 (Q): 2.600 0.035 -1.103 -0.487 0.029 -0.702 RESID 18 (S): -1.705 -0.323 1.077 0.148 -0.149 -0.384 RESID 19 (C): -0.818 -0.192 7.179 0.297 -0.924 -0.216 RESID 20 (D): 2.269 ----- ----- -0.638 -2.501 0.338 RESID 21 (Y): 1.082 0.008 1.611 1.208 0.367 0.149 RESID 22 (K): 2.376 0.393 0.344 -0.008 -0.213 -0.063 RESID 23 (A): -1.698 0.135 -0.531 0.896 -1.721 0.053 RESID 24 (A): -1.327 0.333 0.779 0.940 -0.762 -0.301 RESID 25 (Y): -3.109 1.073 ----- -1.177 2.217 -0.179 RESID 26 (L): -0.247 -0.073 -0.607 0.575 -1.826 0.831 RESID 27 (G): 1.641 ----- 4.575 -1.243 ----- -1.831 RESID 28 (S): -3.050 0.407 ----- -1.211 -0.948 -0.311 RESID 29 (M): -0.462 -0.143 -0.051 -0.188 0.606 -0.340 RESID 30 (L): 5.208 0.226 0.826 2.381 1.264 0.260 RESID 31 (I): -0.550 0.135 -0.230 -1.540 -0.277 0.423 RESID 32 (K): ----- 0.416 -0.633 0.754 -0.007 ----- RESID 33 (E): -2.072 0.062 -1.322 -0.671 1.812 -0.430 RESID 34 (L): 1.627 -0.288 -0.251 -0.279 -0.012 0.103 RESID 35 (R): 4.890 -0.015 -0.073 0.249 -0.326 0.244 RESID 36 (G): -5.260 ----- ----- 0.393 ----- -1.334 RESID 37 (T): ----- -0.096 0.548 2.091 -0.335 ----- RESID 38 (E): -0.064 0.187 1.570 0.564 0.541 -0.140 RESID 39 (S): 1.608 ----- -0.486 1.216 ----- -0.185 RESID 40 (T): ----- 0.162 -0.571 0.786 -0.353 ----- RESID 41 (Q): 0.314 -0.308 0.795 1.831 -0.372 -0.312 RESID 42 (D): -1.097 -0.024 -0.369 -0.083 1.025 -0.086 RESID 43 (A): -1.911 -0.138 0.210 0.025 0.894 -0.538 RESID 44 (C): -2.736 -0.115 -0.215 2.815 1.305 -0.487 RESID 45 (A): -1.645 -0.001 -5.540 0.064 -0.244 -0.682 RESID 46 (K): -0.173 0.042 0.649 ----- ----- -0.038 RESID 47 (M): 0.139 0.024 1.756 -1.433 -2.024 0.209 RESID 48 (R): -0.397 -0.106 1.540 1.741 0.554 -0.214 RESID 49 (A): 1.064 -0.436 0.642 0.910 -1.636 -0.604 RESID 50 (N): -2.406 -0.055 -0.202 0.673 0.442 -0.240 RESID 51 (C): -1.098 -0.154 -0.393 3.548 0.774 -0.529 RESID 52 (Q): -2.343 0.027 ----- -0.734 1.262 -0.278 RESID 53 (K): -0.902 ----- ----- -1.216 0.728 0.043 RESID 55 (T): ----- 0.246 ----- -1.075 0.222 ----- RESID 56 (E): 1.177 0.099 -0.021 -0.766 1.308 -0.098 RESID 57 (Q): 1.229 -0.036 -1.130 0.028 0.209 0.406 RESID 58 (M): 2.447 -0.017 0.364 -0.572 -0.802 0.337 RESID 59 (K): 2.758 -0.123 1.061 1.398 -0.338 0.265 RESID 60 (K): -0.087 -0.189 1.631 0.612 -0.164 0.670 RESID 61 (V): 2.289 -0.110 0.346 1.900 -1.420 -0.287 RESID 62 (P): ----- -0.022 0.234 0.082 -0.317 ----- RESID 63 (T): -0.130 0.112 0.836 0.134 -0.879 -0.146 RESID 64 (I): 0.477 ----- ----- -1.080 0.553 0.548 RESID 65 (I): ----- 0.720 0.873 -1.653 1.380 ----- RESID 66 (L): -19.835 0.093 -0.513 -0.212 1.151 0.445 RESID 67 (S): 0.293 0.530 1.096 0.165 0.505 0.176 RESID 68 (V): 1.686 0.050 0.476 1.259 -0.204 0.512 RESID 69 (S): -2.290 -0.113 -1.891 1.909 2.712 0.110 RESID 70 (A): -8.738 -0.087 -0.684 -0.194 -0.139 -0.347 RESID 71 (K): -3.890 -0.146 0.940 2.600 -0.587 0.037 RESID 72 (G): 1.854 ----- ----- 0.120 ----- 0.108 RESID 73 (V): 2.614 0.193 ----- 0.760 -0.016 0.823 RESID 74 (K): 1.490 0.481 ----- 0.516 0.529 0.116 RESID 75 (F): 1.385 0.062 ----- -2.192 -0.285 -0.348 RESID 76 (I): -0.921 -0.092 0.730 -0.551 -1.242 0.586 RESID 77 (D): 2.270 -0.479 1.191 3.186 1.918 0.179 RESID 78 (A): 3.922 -0.335 0.311 0.648 0.484 -0.091 RESID 79 (T): 2.553 -0.002 0.277 0.427 0.627 0.774 RESID 80 (N): -0.080 0.020 ----- 0.613 0.392 0.774 RESID 81 (K): -4.967 ----- -0.072 -0.100 -2.146 -0.433 RESID 82 (N): 0.685 -0.158 0.186 0.454 -1.960 0.403 RESID 83 (I): 1.557 -0.318 0.671 2.072 1.453 0.286 RESID 84 (I): 1.166 -0.158 -0.010 -1.237 0.133 0.055 RESID 85 (A): 0.664 ----- -0.356 -0.885 ----- -0.854 RESID 87 (H): ----- 0.373 1.012 ----- -0.118 ----- RESID 88 (E): 3.531 0.355 1.479 -0.382 0.394 0.484 RESID 89 (I): 0.306 0.219 -1.275 -2.969 0.531 -0.820 RESID 90 (R): 2.277 -0.243 0.388 -0.179 -0.462 -0.512 RESID 91 (N): 0.173 0.430 -0.642 -1.092 0.029 0.363 RESID 92 (I): 0.566 1.260 -0.528 -0.510 2.544 -0.080 RESID 93 (S): -3.113 0.476 6.332 -3.772 2.683 1.052 RESID 94 (C): -5.378 -0.869 1.517 0.682 -4.093 0.781 RESID 95 (A): -2.177 -0.257 3.236 0.789 -2.492 -0.178 RESID 96 (A): -2.285 -0.106 0.949 0.797 0.494 0.230 RESID 97 (Q): -3.755 0.251 1.250 1.059 1.806 0.089 RESID 98 (D): 2.833 ----- -0.505 -0.772 -0.311 -0.025 RESID 99 (P): ----- -0.131 0.837 -0.602 0.378 ----- RESID 100 (E): -1.985 0.081 0.925 -1.778 2.151 -0.032 RESID 101 (D): -0.173 -0.328 -1.317 0.873 -0.440 -0.374 RESID 102 (L): 3.104 0.118 -0.696 0.218 1.362 0.938 RESID 103 (S): 0.440 -0.027 -0.983 -0.028 0.355 -0.361 RESID 104 (T): 3.367 0.962 7.470 -0.633 1.063 0.747 RESID 105 (F): -3.461 0.385 6.749 0.038 -0.177 0.241 RESID 106 (A): -7.951 ----- 0.229 ----- ----- -0.439 RESID 107 (Y): -11.116 -0.539 7.123 2.766 -0.686 -1.020 RESID 108 (I): 2.772 0.710 0.261 0.474 0.693 0.110 RESID 109 (T): -1.262 0.896 -0.115 -1.625 ----- 1.360 RESID 110 (K): 2.301 0.319 0.004 -0.545 1.423 -0.796 RESID 111 (D): 7.021 0.140 -1.091 1.683 1.169 0.251 RESID 112 (L): 4.502 0.270 0.754 -0.352 -0.102 0.029 RESID 113 (K): 1.763 0.026 1.475 2.150 0.369 0.532 RESID 114 (S): -0.698 ----- ----- -0.009 3.465 -0.500 RESID 115 (N): ----- -0.420 -1.097 -0.162 -2.504 ----- RESID 116 (H): -0.645 0.096 0.365 0.506 -0.149 -0.343 RESID 117 (H): -2.444 0.587 -0.077 1.098 2.743 0.032 RESID 118 (Y): -8.059 0.078 -1.322 -0.081 1.760 0.724 RESID 119 (C): -1.673 0.562 6.670 -0.816 0.904 0.040 RESID 120 (H): -15.748 -0.156 6.954 0.099 1.573 -0.441 RESID 121 (V): -2.831 0.013 0.473 0.759 0.163 -0.652 RESID 122 (F): -3.679 0.323 0.539 -0.113 1.474 0.015 RESID 123 (T): -1.266 0.436 0.705 2.274 0.663 -0.176 RESID 124 (A): 3.701 -0.056 0.426 0.601 -0.601 0.823 RESID 125 (F): -3.254 -0.073 -0.769 1.976 -1.306 -0.602 RESID 126 (D): -2.967 -0.045 0.388 -0.005 1.206 -0.417 RESID 127 (V): -1.193 -0.064 0.336 -0.179 -0.265 -0.248 RESID 128 (N): 0.198 -0.012 0.642 0.045 0.003 -0.131 RESID 129 (L): 2.708 0.445 -0.267 0.032 0.634 0.716 RESID 130 (A): -2.759 -0.552 -0.425 0.624 0.968 -1.132 RESID 131 (A): -3.483 -0.203 0.255 0.848 -0.342 -0.586 RESID 132 (E): 0.113 -0.058 0.365 0.174 0.027 -0.319 RESID 133 (I): 2.272 -0.839 -0.843 1.103 -1.124 0.416 RESID 134 (I): -0.579 0.028 1.298 -1.456 -0.436 -0.522 RESID 135 (L): 3.372 0.210 0.565 -0.695 0.661 0.013 RESID 136 (T): 4.447 -0.320 -0.647 -7.896 -0.787 0.107 RESID 137 (L): 1.779 -0.115 -0.210 -0.521 0.410 -0.122 RESID 138 (G): 0.063 ----- 1.330 0.627 ----- 0.044 RESID 139 (Q): 1.159 ----- -0.385 0.004 -0.426 -0.250 RESID 140 (A): 0.294 -0.490 -0.409 0.905 -0.725 0.003 RESID 141 (F): -3.568 -0.133 0.810 1.045 0.783 -0.344 RESID 142 (E): 0.782 0.658 1.262 1.211 -0.301 -0.191 RESID 143 (V): 1.235 -0.045 2.176 1.902 -0.403 0.851 RESID 144 (A): 2.728 0.000 4.607 3.124 2.062 0.859 RESID 145 (Y): -0.558 -0.240 3.019 2.565 -1.893 0.098 DATA CS_STAT_INFO N RMS: 3.682 ppm Count: 120 Average Difference: 0.479 +/- 3.666 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 121 Average Difference: -0.051 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 2.085 ppm Count: 116 Average Difference: -0.700 +/- 1.972 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 127 Average Difference: -0.250 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 121 Average Difference: -0.163 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 120 Average Difference: 0.020 +/- 0.512 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 120.437 0.341 RESID 13 (K): C 176.476 176.476 178.079 -1.603 RESID 13 (K): CA 58.601 58.601 56.930 1.671 RESID 13 (K): CB 32.820 32.820 32.591 0.229 RESID 13 (K): H 7.984 7.984 8.330 -0.346 RESID 15 (I): HA 3.820 3.820 4.076 -0.256 RESID 15 (I): C 176.376 176.376 176.506 -0.130 RESID 15 (I): CA 63.570 63.570 62.292 1.278 RESID 15 (I): CB 39.380 39.380 37.783 1.597 RESID 16 (A): N 121.364 121.364 120.432 0.932 RESID 16 (A): HA 4.438 4.438 4.576 -0.138 RESID 16 (A): C 177.494 177.494 178.084 -0.590 RESID 16 (A): CA 52.976 52.976 52.693 0.283 RESID 16 (A): CB 20.333 20.333 20.463 -0.130 RESID 16 (A): H 8.081 8.081 8.125 -0.044 RESID 17 (Q): N 118.109 118.109 116.437 1.672 RESID 17 (Q): HA 4.573 4.573 4.615 -0.042 RESID 17 (Q): C 173.632 173.632 174.517 -0.885 RESID 17 (Q): CA 54.851 54.851 55.048 -0.197 RESID 17 (Q): CB 30.477 30.477 30.602 -0.125 RESID 17 (Q): H 7.550 7.550 7.990 -0.440 RESID 18 (S): N 112.384 112.384 114.900 -2.516 RESID 18 (S): HA 4.388 4.388 5.275 -0.887 RESID 18 (S): C 173.780 173.780 172.355 1.425 RESID 18 (S): CA 57.664 57.664 58.010 -0.346 RESID 18 (S): CB 65.164 65.164 65.221 -0.057 RESID 18 (S): H 7.666 7.666 8.157 -0.491 RESID 19 (C): N 120.116 120.116 120.941 -0.825 RESID 19 (C): HA 4.330 4.330 4.717 -0.387 RESID 19 (C): C 180.387 180.387 172.619 7.768 RESID 19 (C): CA 58.601 58.601 56.379 2.222 RESID 19 (C): CB 30.008 30.008 30.911 -0.903 RESID 19 (C): H 8.835 8.835 8.877 -0.042 RESID 20 (D): N 124.416 124.416 120.729 3.687 RESID 20 (D): CA 52.976 52.976 53.054 -0.078 RESID 20 (D): CB 42.195 42.195 44.573 -2.378 RESID 20 (D): H 7.847 7.847 7.697 0.150 RESID 21 (Y): N 121.296 121.296 120.523 0.773 RESID 21 (Y): HA 4.730 4.730 4.750 -0.020 RESID 21 (Y): C 175.793 175.793 174.016 1.777 RESID 21 (Y): CA 57.200 57.200 56.629 0.571 RESID 21 (Y): CB 43.240 43.240 42.606 0.634 RESID 21 (Y): H 9.070 9.070 8.913 0.157 RESID 22 (K): N 122.820 122.820 121.565 1.255 RESID 22 (K): HA 5.192 5.192 4.545 0.647 RESID 22 (K): C 175.793 175.793 175.591 0.202 RESID 22 (K): CA 56.258 56.258 55.962 0.296 RESID 22 (K): CB 33.758 33.758 32.154 1.605 RESID 22 (K): H 8.711 8.711 8.789 -0.078 RESID 23 (A): N 123.073 123.073 127.327 -4.254 RESID 23 (A): HA 4.730 4.730 4.394 0.336 RESID 23 (A): C 174.515 174.515 175.539 -1.024 RESID 23 (A): CA 51.570 51.570 49.956 1.614 RESID 23 (A): CB 21.628 21.628 22.099 -0.471 RESID 23 (A): H 8.727 8.727 8.486 0.241 RESID 24 (A): N 122.486 122.486 121.748 0.738 RESID 24 (A): HA 5.181 5.181 4.631 0.550 RESID 24 (A): C 176.835 176.835 175.535 1.300 RESID 24 (A): CA 51.570 51.570 50.311 1.259 RESID 24 (A): CB 20.120 20.120 21.040 -0.920 RESID 24 (A): H 8.675 8.675 8.771 -0.096 RESID 25 (Y): N 122.698 122.698 125.546 -2.848 RESID 25 (Y): HA 5.010 5.010 4.461 0.549 RESID 25 (Y): CA 54.340 54.340 58.455 -4.115 RESID 25 (Y): CB 39.850 39.850 38.585 1.265 RESID 25 (Y): H 8.270 8.270 8.601 -0.331 RESID 26 (L): N 127.997 127.997 128.968 -0.971 RESID 26 (L): HA 3.920 3.920 4.436 -0.516 RESID 26 (L): C 175.983 175.983 176.590 -0.607 RESID 26 (L): CA 56.726 56.726 55.836 0.891 RESID 26 (L): CB 41.070 41.070 43.398 -2.328 RESID 26 (L): H 8.700 8.700 8.354 0.346 RESID 27 (G): N 102.901 102.901 102.819 0.082 RESID 27 (G): C 176.219 176.219 171.717 4.502 RESID 27 (G): CA 43.601 43.601 45.473 -1.872 RESID 27 (G): H 5.891 5.891 7.851 -1.960 RESID 28 (S): N 111.551 111.551 114.581 -3.030 RESID 28 (S): HA 5.785 5.785 5.435 0.350 RESID 28 (S): CA 56.258 56.258 57.611 -1.353 RESID 28 (S): CB 65.632 65.632 65.498 0.134 RESID 28 (S): H 7.981 7.981 8.598 -0.618 RESID 29 (M): N 119.493 119.493 125.227 -5.734 RESID 29 (M): HA 4.725 4.725 4.753 -0.028 RESID 29 (M): C 174.143 174.143 174.495 -0.352 RESID 29 (M): CA 54.036 54.036 53.694 0.342 RESID 29 (M): CB 37.268 37.268 36.556 0.712 RESID 29 (M): H 8.704 8.704 8.811 -0.107 RESID 30 (L): N 128.150 128.150 126.400 1.750 RESID 30 (L): HA 3.785 3.785 4.049 -0.264 RESID 30 (L): C 175.857 175.857 175.167 0.690 RESID 30 (L): CA 56.250 56.250 54.182 2.068 RESID 30 (L): CB 42.660 42.660 41.627 1.033 RESID 30 (L): H 8.630 8.630 8.502 0.128 RESID 31 (I): N 127.723 127.723 127.898 -0.175 RESID 31 (I): HA 4.190 4.190 4.205 -0.015 RESID 31 (I): C 174.881 174.881 174.630 0.251 RESID 31 (I): CA 57.660 57.660 59.024 -1.364 RESID 31 (I): CB 37.110 37.110 37.363 -0.253 RESID 31 (I): H 8.560 8.560 8.415 0.145 RESID 32 (K): HA 4.055 4.055 4.381 -0.326 RESID 32 (K): C 176.272 176.272 176.645 -0.373 RESID 32 (K): CA 58.601 58.601 56.103 2.498 RESID 32 (K): CB 32.820 32.820 33.803 -0.983 RESID 33 (E): N 118.638 118.638 118.150 0.488 RESID 33 (E): HA 4.388 4.388 4.008 0.380 RESID 33 (E): C 173.962 173.962 174.506 -0.544 RESID 33 (E): CA 54.851 54.851 57.285 -2.434 RESID 33 (E): CB 30.945 30.945 28.997 1.948 RESID 33 (E): H 7.723 7.723 8.677 -0.954 RESID 34 (L): N 126.535 126.535 120.441 6.094 RESID 34 (L): HA 3.945 3.945 4.479 -0.534 RESID 34 (L): C 176.870 176.870 175.768 1.102 RESID 34 (L): CA 54.850 54.850 53.921 0.929 RESID 34 (L): CB 41.720 41.720 42.355 -0.635 RESID 34 (L): H 8.446 8.446 7.825 0.621 RESID 35 (R): N 128.447 128.447 126.412 2.035 RESID 35 (R): HA 4.555 4.555 4.495 0.060 RESID 35 (R): C 176.110 176.110 175.273 0.837 RESID 35 (R): CA 54.851 54.851 55.104 -0.253 RESID 35 (R): CB 30.477 30.477 31.363 -0.887 RESID 35 (R): H 8.680 8.680 8.350 0.330 RESID 36 (G): N 107.406 107.406 112.329 -4.923 RESID 36 (G): CA 45.906 45.906 44.817 1.089 RESID 36 (G): H 7.182 7.182 8.047 -0.865 RESID 37 (T): HA 4.060 4.060 4.100 -0.040 RESID 37 (T): C 176.634 176.634 175.975 0.659 RESID 37 (T): CA 65.632 65.632 63.734 1.898 RESID 37 (T): CB 68.445 68.445 69.293 -0.848 RESID 38 (E): N 122.251 122.251 121.671 0.580 RESID 38 (E): HA 4.126 4.126 3.932 0.194 RESID 38 (E): C 179.981 179.981 178.273 1.708 RESID 38 (E): CA 60.008 60.008 59.497 0.511 RESID 38 (E): CB 29.539 29.539 28.869 0.670 RESID 38 (E): H 8.450 8.450 8.384 0.066 RESID 39 (S): N 115.966 115.966 113.163 2.803 RESID 39 (S): C 175.991 175.991 176.393 -0.402 RESID 39 (S): CA 62.820 62.820 61.552 1.268 RESID 39 (S): H 7.522 7.522 7.732 -0.210 RESID 40 (T): HA 4.049 4.049 3.897 0.152 RESID 40 (T): C 175.972 175.972 177.279 -1.307 RESID 40 (T): CA 66.101 66.101 65.356 0.745 RESID 40 (T): CB 67.976 67.976 68.183 -0.207 RESID 41 (Q): N 120.354 120.354 118.516 1.838 RESID 41 (Q): HA 3.759 3.759 4.072 -0.313 RESID 41 (Q): C 178.483 178.483 178.255 0.228 RESID 41 (Q): CA 60.476 60.476 58.997 1.479 RESID 41 (Q): CB 28.133 28.133 28.053 0.080 RESID 41 (Q): H 8.271 8.271 8.243 0.028 RESID 42 (D): N 120.757 120.757 121.599 -0.842 RESID 42 (D): HA 4.359 4.359 4.409 -0.050 RESID 42 (D): C 177.480 177.480 177.930 -0.450 RESID 42 (D): CA 57.664 57.664 57.413 0.251 RESID 42 (D): CB 42.195 42.195 40.766 1.429 RESID 42 (D): H 7.954 7.954 8.128 -0.174 RESID 43 (A): N 120.587 120.587 122.164 -1.577 RESID 43 (A): HA 3.990 3.990 4.053 -0.063 RESID 43 (A): C 179.767 179.767 179.162 0.605 RESID 43 (A): CA 55.320 55.320 55.177 0.143 RESID 43 (A): CB 19.230 19.230 17.974 1.256 RESID 43 (A): H 7.842 7.842 8.239 -0.397 RESID 44 (C): N 115.428 115.428 117.551 -2.123 RESID 44 (C): HA 3.895 3.895 3.883 0.012 RESID 44 (C): C 176.076 176.076 176.120 -0.044 RESID 44 (C): CA 64.695 64.695 62.965 1.730 RESID 44 (C): CB 27.664 27.664 27.890 -0.226 RESID 44 (C): H 7.900 7.900 8.365 -0.465 RESID 45 (A): N 120.487 120.487 121.937 -1.450 RESID 45 (A): HA 4.000 4.000 3.906 0.094 RESID 45 (A): C 173.506 173.506 179.270 -5.764 RESID 45 (A): CA 55.320 55.320 55.057 0.263 RESID 45 (A): CB 17.940 17.940 18.116 -0.176 RESID 45 (A): H 7.250 7.250 7.890 -0.640 RESID 46 (K): N 119.267 119.267 119.382 -0.115 RESID 46 (K): HA 3.947 3.947 3.886 0.061 RESID 46 (K): C 179.561 179.561 178.782 0.779 RESID 46 (K): H 8.102 8.102 8.025 0.077 RESID 47 (M): N 118.009 118.009 118.071 -0.062 RESID 47 (M): HA 4.214 4.214 4.140 0.074 RESID 47 (M): C 179.526 179.526 178.223 1.303 RESID 47 (M): CA 57.195 57.195 59.111 -1.916 RESID 47 (M): CB 30.945 30.945 32.765 -1.820 RESID 47 (M): H 8.585 8.585 8.080 0.505 RESID 48 (R): N 119.962 119.962 119.595 0.367 RESID 48 (R): HA 3.856 3.856 3.913 -0.057 RESID 48 (R): C 178.875 178.875 177.887 0.988 RESID 48 (R): CA 60.945 60.945 59.358 1.587 RESID 48 (R): CB 30.477 30.477 30.175 0.302 RESID 48 (R): H 8.190 8.190 8.553 -0.363 RESID 49 (A): N 120.640 120.640 119.434 1.206 RESID 49 (A): HA 3.743 3.743 4.195 -0.452 RESID 49 (A): C 180.169 180.169 178.807 1.362 RESID 49 (A): CA 54.851 54.851 54.184 0.666 RESID 49 (A): CB 17.821 17.821 19.298 -1.477 RESID 49 (A): H 7.671 7.671 7.769 -0.098 RESID 50 (N): N 116.063 116.063 119.136 -3.073 RESID 50 (N): HA 4.474 4.474 4.449 0.025 RESID 50 (N): C 177.084 177.084 177.172 -0.088 RESID 50 (N): CA 55.789 55.789 56.027 -0.238 RESID 50 (N): CB 38.914 38.914 38.740 0.174 RESID 50 (N): H 7.893 7.893 8.115 -0.222 RESID 51 (C): N 116.884 116.884 117.304 -0.420 RESID 51 (C): HA 4.306 4.306 4.116 0.190 RESID 51 (C): C 175.002 175.002 176.382 -1.380 RESID 51 (C): CA 61.414 61.414 61.504 -0.090 RESID 51 (C): CB 27.664 27.664 28.117 -0.454 RESID 51 (C): H 7.770 7.770 8.617 -0.847 RESID 52 (Q): N 117.831 117.831 118.874 -1.043 RESID 52 (Q): HA 4.228 4.228 4.108 0.120 RESID 52 (Q): CA 56.726 56.726 57.867 -1.141 RESID 52 (Q): CB 29.070 29.070 27.935 1.135 RESID 52 (Q): H 7.796 7.796 8.163 -0.367 RESID 53 (K): N 118.841 118.841 118.480 0.361 RESID 53 (K): CA 57.195 57.195 57.344 -0.149 RESID 53 (K): CB 33.289 33.289 33.047 0.242 RESID 53 (K): H 7.686 7.686 7.972 -0.286 RESID 55 (T): HA 4.304 4.304 4.343 -0.039 RESID 55 (T): CA 63.757 63.757 63.990 -0.233 RESID 55 (T): CB 68.914 68.914 69.145 -0.231 RESID 56 (E): N 120.861 120.861 120.118 0.743 RESID 56 (E): HA 4.147 4.147 4.034 0.113 RESID 56 (E): C 177.656 177.656 178.000 -0.344 RESID 56 (E): CA 58.133 58.133 58.986 -0.853 RESID 56 (E): CB 30.008 30.008 29.032 0.976 RESID 56 (E): H 8.311 8.311 8.640 -0.329 RESID 57 (Q): N 118.397 118.397 116.977 1.420 RESID 57 (Q): HA 4.142 4.142 4.192 -0.050 RESID 57 (Q): C 177.275 177.275 177.849 -0.574 RESID 57 (Q): CA 57.664 57.664 57.347 0.317 RESID 57 (Q): CB 29.070 29.070 28.850 0.220 RESID 57 (Q): H 7.899 7.899 7.499 0.400 RESID 58 (M): N 118.897 118.897 118.645 0.252 RESID 58 (M): HA 4.350 4.350 4.101 0.249 RESID 58 (M): C 177.172 177.172 178.158 -0.986 RESID 58 (M): CA 56.726 56.726 57.790 -1.064 RESID 58 (M): CB 32.196 32.196 31.942 0.254 RESID 58 (M): H 8.036 8.036 8.123 -0.087 RESID 59 (K): N 119.779 119.779 119.725 0.054 RESID 59 (K): HA 4.231 4.231 4.038 0.193 RESID 59 (K): C 176.676 176.676 176.963 -0.287 RESID 59 (K): CA 57.195 57.195 58.437 -1.242 RESID 59 (K): CB 32.820 32.820 32.537 0.283 RESID 59 (K): H 7.901 7.901 7.500 0.401 RESID 60 (K): N 119.993 119.993 117.599 2.394 RESID 60 (K): HA 4.335 4.335 4.437 -0.102 RESID 60 (K): C 176.336 176.336 174.719 1.617 RESID 60 (K): CA 56.258 56.258 55.770 0.488 RESID 60 (K): CB 32.820 32.820 34.499 -1.679 RESID 60 (K): H 7.877 7.877 7.913 -0.036 RESID 61 (V): N 122.649 122.649 121.625 1.024 RESID 61 (V): HA 4.380 4.380 4.584 -0.204 RESID 61 (V): C 174.210 174.210 174.221 -0.011 RESID 61 (V): CA 60.000 60.000 58.153 1.847 RESID 61 (V): CB 32.350 32.350 32.124 0.226 RESID 61 (V): H 7.708 7.708 8.202 -0.494 RESID 62 (P): HA 4.663 4.663 4.638 0.025 RESID 62 (P): C 176.656 176.656 176.055 0.601 RESID 62 (P): CA 62.820 62.820 62.676 0.144 RESID 62 (P): CB 31.883 31.883 31.794 0.089 RESID 63 (T): N 117.155 117.155 121.915 -4.760 RESID 63 (T): HA 4.830 4.830 4.882 -0.052 RESID 63 (T): C 174.682 174.682 173.566 1.116 RESID 63 (T): CA 62.820 62.820 62.882 -0.062 RESID 63 (T): CB 69.382 69.382 69.817 -0.435 RESID 63 (T): H 8.303 8.303 8.509 -0.206 RESID 64 (I): N 121.004 121.004 125.860 -4.856 RESID 64 (I): CA 58.600 58.600 58.209 0.391 RESID 64 (I): CB 42.690 42.690 41.435 1.255 RESID 64 (I): H 9.348 9.348 8.799 0.549 RESID 65 (I): HA 4.740 4.740 4.210 0.530 RESID 65 (I): C 175.378 175.378 175.013 0.365 RESID 65 (I): CA 60.080 60.080 61.777 -1.697 RESID 65 (I): CB 38.750 38.750 37.557 1.193 RESID 66 (L): N 110.343 110.343 130.751 -20.408 RESID 66 (L): HA 4.850 4.850 4.878 -0.028 RESID 66 (L): C 174.982 174.982 175.538 -0.556 RESID 66 (L): CA 53.910 53.910 54.332 -0.422 RESID 66 (L): CB 44.230 44.230 42.850 1.380 RESID 66 (L): H 9.610 9.610 9.295 0.315 RESID 67 (S): N 120.990 120.990 120.862 0.128 RESID 67 (S): HA 5.405 5.405 5.287 0.118 RESID 67 (S): C 174.405 174.405 172.822 1.583 RESID 67 (S): CA 57.195 57.195 56.784 0.411 RESID 67 (S): CB 64.695 64.695 64.425 0.270 RESID 67 (S): H 9.260 9.260 9.321 -0.061 RESID 68 (V): N 128.176 128.176 126.131 2.045 RESID 68 (V): HA 4.493 4.493 4.509 -0.016 RESID 68 (V): C 173.891 173.891 173.203 0.688 RESID 68 (V): CA 62.350 62.350 60.006 2.344 RESID 68 (V): CB 33.750 33.750 34.199 -0.449 RESID 68 (V): H 9.225 9.225 8.656 0.569 RESID 69 (S): N 121.697 121.697 122.952 -1.255 RESID 69 (S): HA 4.837 4.837 5.313 -0.476 RESID 69 (S): C 173.188 173.188 174.856 -1.668 RESID 69 (S): CA 57.195 57.195 56.182 1.013 RESID 69 (S): CB 67.976 67.976 66.548 1.428 RESID 69 (S): H 8.869 8.869 8.891 -0.022 RESID 70 (A): N 118.689 118.689 125.303 -6.614 RESID 70 (A): HA 4.150 4.150 4.347 -0.197 RESID 70 (A): C 176.714 176.714 178.119 -1.405 RESID 70 (A): CA 53.910 53.910 54.091 -0.181 RESID 70 (A): CB 18.600 18.600 18.639 -0.039 RESID 70 (A): H 8.810 8.810 9.087 -0.277 RESID 71 (K): N 112.633 112.633 116.758 -4.125 RESID 71 (K): HA 4.275 4.275 4.458 -0.183 RESID 71 (K): C 177.033 177.033 175.722 1.311 RESID 71 (K): CA 57.195 57.195 55.070 2.125 RESID 71 (K): CB 33.289 33.289 33.319 -0.030 RESID 71 (K): H 7.830 7.830 7.642 0.188 RESID 72 (G): N 108.432 108.432 106.045 2.387 RESID 72 (G): CA 45.476 45.476 45.184 0.293 RESID 72 (G): H 7.685 7.685 7.612 0.073 RESID 73 (V): N 120.414 120.414 116.514 3.900 RESID 73 (V): HA 5.000 5.000 4.929 0.071 RESID 73 (V): CA 60.470 60.470 59.516 0.954 RESID 73 (V): CB 35.630 35.630 35.718 -0.088 RESID 73 (V): H 8.620 8.620 7.983 0.637 RESID 74 (K): N 125.257 125.257 125.513 -0.256 RESID 74 (K): HA 5.016 5.016 4.368 0.648 RESID 74 (K): CA 54.383 54.383 54.907 -0.524 RESID 74 (K): CB 36.570 36.570 36.563 0.007 RESID 74 (K): H 8.783 8.783 8.726 0.057 RESID 75 (F): N 119.414 119.414 121.655 -2.241 RESID 75 (F): HA 5.700 5.700 5.489 0.211 RESID 75 (F): CA 53.920 53.920 56.085 -2.165 RESID 75 (F): CB 40.610 40.610 41.430 -0.820 RESID 75 (F): H 8.432 8.432 8.872 -0.440 RESID 76 (I): N 121.430 121.430 121.171 0.259 RESID 76 (I): HA 4.840 4.840 4.626 0.214 RESID 76 (I): C 175.249 175.249 174.130 1.119 RESID 76 (I): CA 59.070 59.070 59.627 -0.557 RESID 76 (I): CB 41.220 41.220 41.933 -0.713 RESID 76 (I): H 8.960 8.960 8.502 0.458 RESID 77 (D): N 125.744 125.744 123.391 2.353 RESID 77 (D): HA 4.563 4.563 4.908 -0.345 RESID 77 (D): C 177.569 177.569 175.597 1.972 RESID 77 (D): CA 55.789 55.789 52.682 3.107 RESID 77 (D): CB 43.601 43.601 43.528 0.073 RESID 77 (D): H 8.750 8.750 8.099 0.651 RESID 78 (A): N 128.632 128.632 127.870 0.762 RESID 78 (A): HA 3.970 3.970 4.323 -0.353 RESID 78 (A): C 178.052 178.052 178.082 -0.030 RESID 78 (A): CA 54.830 54.830 53.985 0.845 RESID 78 (A): CB 18.793 18.793 18.470 0.323 RESID 78 (A): H 8.700 8.700 8.777 -0.078 RESID 79 (T): N 113.087 113.087 115.856 -2.769 RESID 79 (T): HA 4.194 4.194 4.200 -0.006 RESID 79 (T): C 175.587 175.587 175.745 -0.158 RESID 79 (T): CA 64.695 64.695 64.787 -0.091 RESID 79 (T): CB 69.382 69.382 69.067 0.315 RESID 79 (T): H 8.779 8.779 8.757 0.022 RESID 80 (N): N 118.434 118.434 115.889 2.545 RESID 80 (N): HA 4.737 4.737 4.812 -0.075 RESID 80 (N): CA 53.445 53.445 52.705 0.740 RESID 80 (N): CB 39.383 39.383 38.899 0.484 RESID 80 (N): H 8.584 8.584 7.774 0.810 RESID 81 (K): N 112.429 112.429 115.073 -2.644 RESID 81 (K): C 174.909 174.909 175.368 -0.459 RESID 81 (K): CA 57.664 57.664 57.906 -0.242 RESID 81 (K): CB 28.602 28.602 30.078 -1.476 RESID 81 (K): H 7.966 7.966 8.320 -0.354 RESID 82 (N): N 116.806 116.806 117.472 -0.666 RESID 82 (N): HA 4.590 4.590 4.657 -0.067 RESID 82 (N): C 174.999 174.999 173.889 1.110 RESID 82 (N): CA 52.976 52.976 52.565 0.411 RESID 82 (N): CB 38.445 38.445 40.498 -2.053 RESID 82 (N): H 8.455 8.455 8.412 0.043 RESID 83 (I): N 122.447 122.447 122.014 0.433 RESID 83 (I): HA 4.030 4.030 4.150 -0.120 RESID 83 (I): C 176.572 176.572 175.723 0.849 RESID 83 (I): CA 62.350 62.350 61.866 0.484 RESID 83 (I): CB 37.970 37.970 37.717 0.253 RESID 83 (I): H 8.650 8.650 8.347 0.303 RESID 84 (I): N 129.339 129.339 129.606 -0.267 RESID 84 (I): HA 3.920 3.920 4.105 -0.185 RESID 84 (I): C 175.873 175.873 175.596 0.277 RESID 84 (I): CA 62.810 62.810 62.499 0.311 RESID 84 (I): CB 38.840 38.840 39.231 -0.391 RESID 84 (I): H 8.930 8.930 8.254 0.676 RESID 85 (A): N 118.867 118.867 118.688 0.179 RESID 85 (A): C 174.100 174.100 174.481 -0.381 RESID 85 (A): CA 51.570 51.570 52.067 -0.497 RESID 85 (A): H 7.048 7.048 8.011 -0.963 RESID 87 (H): HA 5.154 5.154 4.878 0.276 RESID 87 (H): C 174.986 174.986 174.615 0.371 RESID 87 (H): CB 34.350 34.350 34.185 0.165 RESID 88 (E): N 125.372 125.372 121.566 3.806 RESID 88 (E): HA 4.521 4.521 4.175 0.346 RESID 88 (E): C 179.047 179.047 177.792 1.255 RESID 88 (E): CA 56.726 56.726 57.169 -0.443 RESID 88 (E): CB 30.477 30.477 30.219 0.258 RESID 88 (E): H 9.106 9.106 8.843 0.263 RESID 89 (I): N 124.132 124.132 124.415 -0.283 RESID 89 (I): HA 4.019 4.019 3.859 0.160 RESID 89 (I): C 176.095 176.095 177.774 -1.679 RESID 89 (I): CA 62.351 62.351 65.168 -2.817 RESID 89 (I): CB 38.914 38.914 38.036 0.878 RESID 89 (I): H 8.055 8.055 8.822 -0.767 RESID 90 (R): N 116.949 116.949 118.217 -1.268 RESID 90 (R): HA 4.338 4.338 4.267 0.071 RESID 90 (R): C 176.578 176.578 176.758 -0.180 RESID 90 (R): CA 57.664 57.664 58.323 -0.659 RESID 90 (R): CB 29.070 29.070 29.059 0.011 RESID 90 (R): H 8.045 8.045 8.561 -0.516 RESID 91 (N): N 116.320 116.320 116.796 -0.476 RESID 91 (N): HA 5.153 5.153 4.694 0.459 RESID 91 (N): C 174.595 174.595 175.672 -1.077 RESID 91 (N): CA 52.508 52.508 54.005 -1.497 RESID 91 (N): CB 39.852 39.852 40.121 -0.269 RESID 91 (N): H 8.067 8.067 8.000 0.067 RESID 92 (I): N 122.441 122.441 121.336 1.105 RESID 92 (I): HA 5.073 5.073 3.834 1.239 RESID 92 (I): C 175.229 175.229 175.529 -0.300 RESID 92 (I): CA 61.880 61.880 62.814 -0.934 RESID 92 (I): CB 39.850 39.850 37.433 2.417 RESID 92 (I): H 7.483 7.483 7.687 -0.204 RESID 93 (S): N 120.329 120.329 123.098 -2.769 RESID 93 (S): HA 4.684 4.684 4.177 0.507 RESID 93 (S): C 180.744 180.744 173.894 6.850 RESID 93 (S): CA 57.664 57.664 60.499 -2.835 RESID 93 (S): CB 66.570 66.570 63.992 2.578 RESID 93 (S): H 9.545 9.545 8.566 0.979 RESID 94 (C): N 110.900 110.900 116.860 -5.960 RESID 94 (C): HA 3.812 3.812 4.488 -0.676 RESID 94 (C): C 173.973 173.973 172.336 1.637 RESID 94 (C): CA 59.539 59.539 57.637 1.902 RESID 94 (C): CB 26.258 26.258 29.541 -3.283 RESID 94 (C): H 8.858 8.858 7.877 0.981 RESID 95 (A): N 121.379 121.379 128.865 -7.486 RESID 95 (A): HA 4.430 4.430 4.687 -0.257 RESID 95 (A): C 178.098 178.098 175.736 2.362 RESID 95 (A): CA 52.650 52.650 51.229 1.421 RESID 95 (A): CB 19.300 19.300 20.838 -1.538 RESID 95 (A): H 8.360 8.360 8.651 -0.291 RESID 96 (A): N 122.576 122.576 125.112 -2.536 RESID 96 (A): HA 4.680 4.680 4.704 -0.024 RESID 96 (A): C 175.716 175.716 175.057 0.659 RESID 96 (A): CA 52.440 52.440 51.725 0.715 RESID 96 (A): CB 22.700 22.700 22.252 0.448 RESID 96 (A): H 9.080 9.080 8.684 0.396 RESID 97 (Q): N 116.903 116.903 120.696 -3.793 RESID 97 (Q): HA 4.930 4.930 4.673 0.257 RESID 97 (Q): C 175.270 175.270 173.749 1.521 RESID 97 (Q): CA 54.851 54.851 53.763 1.088 RESID 97 (Q): CB 33.758 33.758 31.311 2.447 RESID 97 (Q): H 8.369 8.369 8.130 0.239 RESID 98 (D): N 124.971 124.971 121.433 3.538 RESID 98 (D): C 175.217 175.217 176.186 -0.969 RESID 98 (D): CA 52.039 52.039 52.409 -0.370 RESID 98 (D): CB 42.195 42.195 41.947 0.248 RESID 98 (D): H 8.395 8.395 8.308 0.087 RESID 99 (P): HA 4.234 4.234 4.357 -0.123 RESID 99 (P): C 178.433 178.433 177.719 0.714 RESID 99 (P): CA 64.695 64.695 64.671 0.024 RESID 99 (P): CB 32.352 32.352 32.378 -0.026 RESID 100 (E): N 116.223 116.223 118.132 -1.909 RESID 100 (E): HA 4.220 4.220 4.134 0.086 RESID 100 (E): C 176.678 176.678 175.988 0.690 RESID 100 (E): CA 56.726 56.726 58.352 -1.626 RESID 100 (E): CB 30.945 30.945 28.331 2.614 RESID 100 (E): H 8.643 8.643 8.866 -0.223 RESID 101 (D): N 119.053 119.053 119.872 -0.819 RESID 101 (D): HA 4.543 4.543 4.854 -0.311 RESID 101 (D): C 174.771 174.771 176.511 -1.740 RESID 101 (D): CA 53.914 53.914 53.269 0.645 RESID 101 (D): CB 40.789 40.789 40.980 -0.191 RESID 101 (D): H 7.597 7.597 8.150 -0.553 RESID 102 (L): N 123.986 123.986 121.709 2.277 RESID 102 (L): HA 4.390 4.390 4.338 0.052 RESID 102 (L): C 177.141 177.141 177.255 -0.114 RESID 102 (L): CA 57.660 57.660 57.916 -0.256 RESID 102 (L): CB 42.660 42.660 41.443 1.217 RESID 102 (L): H 8.534 8.534 7.515 1.019 RESID 103 (S): N 112.339 112.339 112.573 -0.234 RESID 103 (S): HA 4.290 4.290 4.225 0.065 RESID 103 (S): C 174.106 174.106 175.036 -0.930 RESID 103 (S): CA 60.945 60.945 60.771 0.174 RESID 103 (S): CB 63.757 63.757 63.437 0.320 RESID 103 (S): H 7.867 7.867 8.264 -0.397 RESID 104 (T): N 123.070 123.070 117.974 5.096 RESID 104 (T): HA 5.373 5.373 4.530 0.843 RESID 104 (T): C 180.693 180.693 172.895 7.798 RESID 104 (T): CA 63.289 63.289 62.782 0.507 RESID 104 (T): CB 69.382 69.382 70.665 -1.283 RESID 104 (T): H 8.830 8.830 8.050 0.780 RESID 105 (F): N 122.582 122.582 118.904 3.678 RESID 105 (F): HA 5.470 5.470 4.759 0.711 RESID 105 (F): C 179.211 179.211 172.146 7.065 RESID 105 (F): CA 55.320 55.320 56.554 -1.234 RESID 105 (F): CB 41.790 41.790 41.218 0.572 RESID 105 (F): H 9.170 9.170 8.658 0.512 RESID 106 (A): N 119.567 119.567 120.317 -0.750 RESID 106 (A): C 175.603 175.603 174.870 0.733 RESID 106 (A): H 8.770 8.770 8.985 -0.215 RESID 107 (Y): N 109.933 109.933 115.659 -5.726 RESID 107 (Y): HA 4.920 4.920 5.300 -0.380 RESID 107 (Y): C 180.426 180.426 172.677 7.749 RESID 107 (Y): CA 57.080 57.080 55.889 1.191 RESID 107 (Y): CB 40.789 40.789 41.013 -0.224 RESID 107 (Y): H 7.950 7.950 8.514 -0.564 RESID 108 (I): N 120.613 120.613 117.929 2.684 RESID 108 (I): HA 5.370 5.370 4.961 0.409 RESID 108 (I): C 176.212 176.212 175.715 0.497 RESID 108 (I): CA 59.540 59.540 58.608 0.932 RESID 108 (I): CB 39.380 39.380 39.075 0.305 RESID 108 (I): H 8.869 8.869 8.875 -0.006 RESID 109 (T): N 116.505 116.505 115.074 1.431 RESID 109 (T): HA 5.669 5.669 4.803 0.866 RESID 109 (T): C 173.505 173.505 173.951 -0.446 RESID 109 (T): CA 59.070 59.070 60.565 -1.494 RESID 109 (T): H 9.489 9.489 8.524 0.965 RESID 110 (K): N 122.960 122.960 121.760 1.200 RESID 110 (K): HA 4.460 4.460 4.100 0.360 RESID 110 (K): C 175.937 175.937 176.232 -0.295 RESID 110 (K): CA 55.789 55.789 57.031 -1.242 RESID 110 (K): CB 34.227 34.227 32.785 1.442 RESID 110 (K): H 7.831 7.831 8.014 -0.183 RESID 111 (D): N 127.409 127.409 119.274 8.135 RESID 111 (D): HA 4.781 4.781 4.898 -0.117 RESID 111 (D): C 176.396 176.396 177.787 -1.391 RESID 111 (D): CA 53.914 53.914 52.483 1.431 RESID 111 (D): CB 43.133 43.133 42.093 1.040 RESID 111 (D): H 8.769 8.769 7.829 0.940 RESID 112 (L): N 125.913 125.913 119.771 6.142 RESID 112 (L): HA 4.150 4.150 4.087 0.063 RESID 112 (L): C 178.553 178.553 178.640 -0.087 RESID 112 (L): CA 57.190 57.190 58.147 -0.957 RESID 112 (L): CB 41.790 41.790 41.870 -0.080 RESID 112 (L): H 8.593 8.593 8.757 -0.164 RESID 113 (K): N 117.189 117.189 117.961 -0.772 RESID 113 (K): HA 4.262 4.262 4.274 -0.012 RESID 113 (K): C 177.180 177.180 176.227 0.953 RESID 113 (K): CA 58.133 58.133 56.576 1.557 RESID 113 (K): CB 32.820 32.820 32.664 0.156 RESID 113 (K): H 8.207 8.207 8.182 0.025 RESID 114 (S): N 112.492 112.492 111.690 0.802 RESID 114 (S): CA 58.601 58.601 58.704 -0.103 RESID 114 (S): CB 65.164 65.164 61.377 3.787 RESID 114 (S): H 7.755 7.755 8.124 -0.369 RESID 115 (N): HA 4.389 4.389 4.893 -0.504 RESID 115 (N): C 174.203 174.203 174.480 -0.277 RESID 115 (N): CA 54.383 54.383 53.021 1.362 RESID 115 (N): CB 37.977 37.977 40.801 -2.824 RESID 116 (H): N 116.822 116.822 116.346 0.476 RESID 116 (H): HA 4.930 4.930 4.611 0.319 RESID 116 (H): C 173.898 173.898 172.579 1.319 RESID 116 (H): CA 54.910 54.910 55.158 -0.248 RESID 116 (H): CB 32.650 32.650 33.465 -0.815 RESID 116 (H): H 7.690 7.690 8.643 -0.953 RESID 117 (H): N 118.253 118.253 118.884 -0.631 RESID 117 (H): HA 5.320 5.320 4.883 0.437 RESID 117 (H): C 173.695 173.695 173.697 -0.002 RESID 117 (H): CA 56.350 56.350 55.021 1.329 RESID 117 (H): CB 32.350 32.350 30.044 2.306 RESID 117 (H): H 8.340 8.340 8.634 -0.294 RESID 118 (Y): N 118.301 118.301 124.174 -5.873 RESID 118 (Y): HA 5.010 5.010 4.360 0.650 RESID 118 (Y): C 173.530 173.530 173.739 -0.209 RESID 118 (Y): CA 56.730 56.730 58.801 -2.071 RESID 118 (Y): CB 43.240 43.240 39.955 3.285 RESID 118 (Y): H 9.080 9.080 8.287 0.793 RESID 119 (C): N 121.015 121.015 124.017 -3.002 RESID 119 (C): HA 5.063 5.063 4.545 0.518 RESID 119 (C): C 180.664 180.664 173.018 7.646 RESID 119 (C): CA 56.726 56.726 56.338 0.388 RESID 119 (C): CB 29.539 29.539 28.648 0.891 RESID 119 (C): H 9.120 9.120 8.824 0.296 RESID 120 (H): N 110.134 110.134 127.945 -17.811 RESID 120 (H): HA 4.699 4.699 4.634 0.065 RESID 120 (H): C 180.776 180.776 173.507 7.269 RESID 120 (H): CA 55.320 55.320 54.068 1.252 RESID 120 (H): CB 32.352 32.352 30.218 2.134 RESID 120 (H): H 8.482 8.482 8.369 0.113 RESID 121 (V): N 120.855 120.855 123.441 -2.586 RESID 121 (V): HA 4.350 4.350 3.999 0.351 RESID 121 (V): C 173.419 173.419 172.976 0.443 RESID 121 (V): CA 61.410 61.410 60.392 1.018 RESID 121 (V): CB 33.280 33.280 32.629 0.651 RESID 121 (V): H 7.929 7.929 8.116 -0.187 RESID 122 (F): N 124.384 124.384 127.528 -3.144 RESID 122 (F): HA 5.420 5.420 5.342 0.078 RESID 122 (F): C 174.876 174.876 174.356 0.520 RESID 122 (F): CA 55.320 55.320 54.539 0.781 RESID 122 (F): CB 44.540 44.540 42.759 1.781 RESID 122 (F): H 8.910 8.910 8.835 0.075 RESID 123 (T): N 112.451 112.451 113.744 -1.293 RESID 123 (T): HA 5.147 5.147 4.501 0.646 RESID 123 (T): C 174.096 174.096 172.545 1.551 RESID 123 (T): CA 61.843 61.843 59.288 2.555 RESID 123 (T): CB 71.218 71.218 71.004 0.214 RESID 123 (T): H 8.668 8.668 8.736 -0.068 RESID 124 (A): N 128.922 128.922 127.782 1.140 RESID 124 (A): HA 4.720 4.720 4.429 0.291 RESID 124 (A): C 177.168 177.168 176.663 0.505 RESID 124 (A): CA 50.890 50.890 50.365 0.525 RESID 124 (A): CB 21.100 21.100 21.333 -0.233 RESID 124 (A): H 9.180 9.180 7.822 1.358 RESID 125 (F): N 115.427 115.427 117.762 -2.335 RESID 125 (F): HA 4.290 4.290 4.500 -0.210 RESID 125 (F): C 174.703 174.703 175.941 -1.238 RESID 125 (F): CA 60.470 60.470 57.461 3.009 RESID 125 (F): CB 38.060 38.060 39.335 -1.275 RESID 125 (F): H 8.560 8.560 7.741 0.819 RESID 126 (D): N 115.745 115.745 120.191 -4.446 RESID 126 (D): HA 4.843 4.843 4.893 -0.050 RESID 126 (D): C 176.532 176.532 176.240 0.292 RESID 126 (D): CA 53.445 53.445 53.377 0.069 RESID 126 (D): CB 44.070 44.070 43.843 0.227 RESID 126 (D): H 7.417 7.417 7.632 -0.215 RESID 127 (V): N 121.923 121.923 124.553 -2.630 RESID 127 (V): HA 3.590 3.590 3.671 -0.081 RESID 127 (V): C 176.863 176.863 177.195 -0.332 RESID 127 (V): CA 65.630 65.630 66.216 -0.586 RESID 127 (V): CB 31.830 31.830 32.042 -0.212 RESID 127 (V): H 8.508 8.508 8.794 -0.286 RESID 128 (N): N 118.851 118.851 118.651 0.200 RESID 128 (N): HA 4.476 4.476 4.542 -0.066 RESID 128 (N): C 178.251 178.251 177.483 0.768 RESID 128 (N): CA 56.258 56.258 55.898 0.360 RESID 128 (N): CB 37.977 37.977 38.314 -0.337 RESID 128 (N): H 8.207 8.207 8.373 -0.166 RESID 129 (L): N 122.549 122.549 121.407 1.142 RESID 129 (L): HA 4.210 4.210 3.885 0.325 RESID 129 (L): C 178.003 178.003 178.714 -0.711 RESID 129 (L): CA 57.190 57.190 57.286 -0.096 RESID 129 (L): CB 41.790 41.790 40.487 1.303 RESID 129 (L): H 8.223 8.223 7.890 0.333 RESID 130 (A): N 120.036 120.036 121.686 -1.650 RESID 130 (A): HA 3.310 3.310 3.819 -0.509 RESID 130 (A): C 178.172 178.172 179.082 -0.910 RESID 130 (A): CA 55.780 55.780 55.440 0.340 RESID 130 (A): CB 19.070 19.070 18.159 0.911 RESID 130 (A): H 7.360 7.360 8.218 -0.858 RESID 131 (A): N 116.989 116.989 119.980 -2.991 RESID 131 (A): HA 3.710 3.710 3.808 -0.098 RESID 131 (A): C 180.163 180.163 179.768 0.395 RESID 131 (A): CA 55.780 55.780 54.848 0.932 RESID 131 (A): CB 17.830 17.830 18.046 -0.215 RESID 131 (A): H 7.360 7.360 8.080 -0.720 RESID 132 (E): N 119.462 119.462 119.706 -0.244 RESID 132 (E): HA 3.888 3.888 4.017 -0.129 RESID 132 (E): C 179.243 179.243 178.758 0.485 RESID 132 (E): CA 59.539 59.539 59.392 0.146 RESID 132 (E): CB 29.539 29.539 29.666 -0.128 RESID 132 (E): H 7.673 7.673 8.009 -0.336 RESID 133 (I): N 123.218 123.218 120.658 2.560 RESID 133 (I): HA 2.780 2.780 3.676 -0.896 RESID 133 (I): C 177.421 177.421 178.301 -0.880 RESID 133 (I): CA 66.490 66.490 65.746 0.744 RESID 133 (I): CB 36.650 36.650 37.888 -1.238 RESID 133 (I): H 8.154 8.154 8.442 -0.288 RESID 134 (I): N 118.244 118.244 118.256 -0.012 RESID 134 (I): HA 3.540 3.540 3.476 0.064 RESID 134 (I): C 179.385 179.385 178.617 0.768 RESID 134 (I): CA 63.280 63.280 64.398 -1.118 RESID 134 (I): CB 36.100 36.100 36.570 -0.470 RESID 134 (I): H 7.376 7.376 8.096 -0.720 RESID 135 (L): N 123.061 123.061 121.199 1.862 RESID 135 (L): HA 4.190 4.190 3.900 0.290 RESID 135 (L): C 179.858 179.858 178.570 1.288 RESID 135 (L): CA 58.190 58.190 58.387 -0.197 RESID 135 (L): CB 41.860 41.860 41.795 0.065 RESID 135 (L): H 8.036 8.036 8.136 -0.100 RESID 136 (T): N 119.647 119.647 114.237 5.410 RESID 136 (T): HA 3.725 3.725 3.975 -0.250 RESID 136 (T): C 176.088 176.088 176.623 -0.535 RESID 136 (T): CA 58.601 58.601 66.279 -7.678 RESID 136 (T): CB 67.976 67.976 69.276 -1.300 RESID 136 (T): H 8.508 8.508 8.318 0.190 RESID 137 (L): N 123.182 123.182 121.876 1.306 RESID 137 (L): HA 3.740 3.740 3.951 -0.211 RESID 137 (L): C 178.341 178.341 178.545 -0.204 RESID 137 (L): CA 58.260 58.260 58.697 -0.437 RESID 137 (L): CB 41.550 41.550 41.148 0.402 RESID 137 (L): H 8.520 8.520 8.647 -0.127 RESID 138 (G): N 105.266 105.266 105.140 0.126 RESID 138 (G): C 176.973 176.973 175.852 1.121 RESID 138 (G): CA 47.351 47.351 47.037 0.314 RESID 138 (G): H 7.858 7.858 7.977 -0.119 RESID 139 (Q): N 123.485 123.485 123.507 -0.022 RESID 139 (Q): C 177.891 177.891 178.352 -0.461 RESID 139 (Q): CA 58.601 58.601 58.622 -0.021 RESID 139 (Q): CB 28.133 28.133 28.348 -0.215 RESID 139 (Q): H 8.195 8.195 8.011 0.184 RESID 140 (A): N 122.754 122.754 122.899 -0.145 RESID 140 (A): HA 3.709 3.709 4.150 -0.441 RESID 140 (A): C 178.987 178.987 179.354 -0.367 RESID 140 (A): CA 55.780 55.780 54.858 0.923 RESID 140 (A): CB 17.410 17.410 18.022 -0.612 RESID 140 (A): H 8.530 8.530 8.371 0.159 RESID 141 (F): N 116.275 116.275 119.330 -3.055 RESID 141 (F): HA 4.090 4.090 4.524 -0.434 RESID 141 (F): C 178.129 178.129 177.259 0.870 RESID 141 (F): CA 61.240 61.240 59.635 1.605 RESID 141 (F): CB 39.383 39.383 39.020 0.363 RESID 141 (F): H 7.920 7.920 8.217 -0.297 RESID 142 (E): N 119.967 119.967 118.110 1.857 RESID 142 (E): HA 4.227 4.227 3.846 0.381 RESID 142 (E): C 179.250 179.250 177.832 1.418 RESID 142 (E): CA 59.539 59.539 57.874 1.665 RESID 142 (E): CB 29.539 29.539 29.829 -0.290 RESID 142 (E): H 7.713 7.713 7.945 -0.232 RESID 143 (V): N 120.189 120.189 119.447 0.742 RESID 143 (V): HA 3.683 3.683 3.782 -0.099 RESID 143 (V): C 178.066 178.066 176.552 1.514 RESID 143 (V): CA 66.570 66.570 64.012 2.558 RESID 143 (V): CB 31.883 31.883 31.691 0.192 RESID 143 (V): H 8.608 8.608 7.508 1.100 RESID 144 (A): N 121.753 121.753 121.803 -0.050 RESID 144 (A): HA 4.000 4.000 4.067 -0.067 RESID 144 (A): C 180.776 180.776 176.138 4.638 RESID 144 (A): CA 55.780 55.780 52.678 3.102 RESID 144 (A): CB 18.770 18.770 19.336 -0.566 RESID 144 (A): H 8.399 8.399 7.375 1.024 RESID 145 (Y): N 119.962 119.962 116.644 3.318 RESID 145 (Y): HA 4.190 4.190 4.860 -0.670 RESID 145 (Y): C 177.645 177.645 174.388 3.257 RESID 145 (Y): CA 60.880 60.880 56.748 4.132 RESID 145 (Y): CB 37.980 37.980 40.197 -2.217 RESID 145 (Y): H 8.190 8.190 7.776 0.414 N HA C CA CB H RESID 15 (I): ----- -0.256 -0.130 1.278 1.597 ----- RESID 16 (A): 0.932 -0.138 -0.590 0.283 -0.130 -0.044 RESID 17 (Q): 1.672 -0.042 -0.885 -0.197 -0.125 -0.440 RESID 18 (S): -2.516 -0.887 1.425 -0.346 -0.057 -0.491 RESID 19 (C): -0.825 -0.387 7.768 2.222 -0.903 -0.042 RESID 20 (D): 3.687 ----- ----- -0.078 -2.378 0.150 RESID 21 (Y): 0.773 -0.020 1.777 0.571 0.634 0.157 RESID 22 (K): 1.255 0.647 0.202 0.296 1.605 -0.078 RESID 23 (A): -4.254 0.336 -1.024 1.614 -0.471 0.241 RESID 24 (A): 0.738 0.550 1.300 1.259 -0.920 -0.096 RESID 25 (Y): -2.848 0.549 ----- -4.115 1.265 -0.331 RESID 26 (L): -0.971 -0.516 -0.607 0.891 -2.328 0.346 RESID 27 (G): 0.082 ----- 4.502 -1.872 ----- -1.960 RESID 28 (S): -3.030 0.350 ----- -1.353 0.134 -0.618 RESID 29 (M): -5.734 -0.028 -0.352 0.342 0.712 -0.107 RESID 30 (L): 1.750 -0.264 0.690 2.068 1.033 0.128 RESID 31 (I): -0.175 -0.015 0.251 -1.364 -0.253 0.145 RESID 32 (K): ----- -0.326 -0.373 2.498 -0.983 ----- RESID 33 (E): 0.488 0.380 -0.544 -2.434 1.948 -0.954 RESID 34 (L): 6.094 -0.534 1.102 0.929 -0.635 0.621 RESID 35 (R): 2.035 0.060 0.837 -0.253 -0.887 0.330 RESID 36 (G): -4.923 ----- ----- 1.089 ----- -0.865 RESID 37 (T): ----- -0.040 0.659 1.898 -0.848 ----- RESID 38 (E): 0.580 0.194 1.708 0.511 0.670 0.066 RESID 39 (S): 2.803 ----- -0.402 1.268 ----- -0.210 RESID 40 (T): ----- 0.152 -1.307 0.745 -0.207 ----- RESID 41 (Q): 1.838 -0.313 0.228 1.479 0.080 0.028 RESID 42 (D): -0.842 -0.050 -0.450 0.251 1.429 -0.174 RESID 43 (A): -1.577 -0.063 0.605 0.143 1.256 -0.397 RESID 44 (C): -2.123 0.012 -0.044 1.730 -0.226 -0.465 RESID 45 (A): -1.450 0.094 -5.764 0.263 -0.176 -0.640 RESID 46 (K): -0.115 0.061 0.779 ----- ----- 0.077 RESID 47 (M): -0.062 0.074 1.303 -1.916 -1.820 0.505 RESID 48 (R): 0.367 -0.057 0.988 1.587 0.302 -0.363 RESID 49 (A): 1.206 -0.452 1.362 0.666 -1.477 -0.098 RESID 50 (N): -3.073 0.025 -0.088 -0.238 0.174 -0.222 RESID 51 (C): -0.420 0.190 -1.380 -0.090 -0.454 -0.847 RESID 52 (Q): -1.043 0.120 ----- -1.141 1.135 -0.367 RESID 53 (K): 0.361 ----- ----- -0.149 0.242 -0.286 RESID 55 (T): ----- -0.039 ----- -0.233 -0.231 ----- RESID 56 (E): 0.743 0.113 -0.344 -0.853 0.976 -0.329 RESID 57 (Q): 1.420 -0.050 -0.574 0.317 0.220 0.400 RESID 58 (M): 0.252 0.249 -0.986 -1.064 0.254 -0.087 RESID 59 (K): 0.054 0.193 -0.287 -1.242 0.283 0.401 RESID 60 (K): 2.394 -0.102 1.617 0.488 -1.679 -0.036 RESID 61 (V): 1.024 -0.204 -0.011 1.847 0.226 -0.494 RESID 62 (P): ----- 0.025 0.601 0.144 0.089 ----- RESID 63 (T): -4.760 -0.052 1.116 -0.062 -0.435 -0.206 RESID 64 (I): -4.856 ----- ----- 0.391 1.255 0.549 RESID 65 (I): ----- 0.530 0.365 -1.697 1.193 ----- RESID 66 (L): -20.408 -0.028 -0.556 -0.422 1.380 0.315 RESID 67 (S): 0.128 0.118 1.583 0.411 0.270 -0.061 RESID 68 (V): 2.045 -0.016 0.688 2.344 -0.449 0.569 RESID 69 (S): -1.255 -0.476 -1.668 1.013 1.428 -0.022 RESID 70 (A): -6.614 -0.197 -1.405 -0.181 -0.039 -0.277 RESID 71 (K): -4.125 -0.183 1.311 2.125 -0.030 0.188 RESID 72 (G): 2.387 ----- ----- 0.293 ----- 0.073 RESID 73 (V): 3.900 0.071 ----- 0.954 -0.088 0.637 RESID 74 (K): -0.256 0.648 ----- -0.524 0.007 0.057 RESID 75 (F): -2.241 0.211 ----- -2.165 -0.820 -0.440 RESID 76 (I): 0.259 0.214 1.119 -0.557 -0.713 0.458 RESID 77 (D): 2.353 -0.345 1.972 3.107 0.073 0.651 RESID 78 (A): 0.762 -0.353 -0.030 0.845 0.323 -0.078 RESID 79 (T): -2.769 -0.006 -0.158 -0.091 0.315 0.022 RESID 80 (N): 2.545 -0.075 ----- 0.740 0.484 0.810 RESID 81 (K): -2.644 ----- -0.459 -0.242 -1.476 -0.354 RESID 82 (N): -0.666 -0.067 1.110 0.411 -2.053 0.043 RESID 83 (I): 0.433 -0.120 0.849 0.484 0.253 0.303 RESID 84 (I): -0.267 -0.185 0.277 0.311 -0.391 0.676 RESID 85 (A): 0.179 ----- -0.381 -0.497 ----- -0.963 RESID 87 (H): ----- 0.276 0.371 ----- 0.165 ----- RESID 88 (E): 3.806 0.346 1.255 -0.443 0.258 0.263 RESID 89 (I): -0.283 0.160 -1.679 -2.817 0.878 -0.767 RESID 90 (R): -1.268 0.071 -0.180 -0.659 0.011 -0.516 RESID 91 (N): -0.476 0.459 -1.077 -1.497 -0.269 0.067 RESID 92 (I): 1.105 1.239 -0.300 -0.934 2.417 -0.204 RESID 93 (S): -2.769 0.507 6.850 -2.835 2.578 0.979 RESID 94 (C): -5.960 -0.676 1.637 1.902 -3.283 0.981 RESID 95 (A): -7.486 -0.257 2.362 1.421 -1.538 -0.291 RESID 96 (A): -2.536 -0.024 0.659 0.715 0.448 0.396 RESID 97 (Q): -3.793 0.257 1.521 1.088 2.447 0.239 RESID 98 (D): 3.538 ----- -0.969 -0.370 0.248 0.087 RESID 99 (P): ----- -0.123 0.714 0.024 -0.026 ----- RESID 100 (E): -1.909 0.086 0.690 -1.626 2.614 -0.223 RESID 101 (D): -0.819 -0.311 -1.740 0.645 -0.191 -0.553 RESID 102 (L): 2.277 0.052 -0.114 -0.256 1.217 1.019 RESID 103 (S): -0.234 0.065 -0.930 0.174 0.320 -0.397 RESID 104 (T): 5.096 0.843 7.798 0.507 -1.283 0.780 RESID 105 (F): 3.678 0.711 7.065 -1.234 0.572 0.512 RESID 106 (A): -0.750 ----- 0.733 ----- ----- -0.215 RESID 107 (Y): -5.726 -0.380 7.749 1.191 -0.224 -0.564 RESID 108 (I): 2.684 0.409 0.497 0.932 0.305 -0.006 RESID 109 (T): 1.431 0.866 -0.446 -1.494 ----- 0.965 RESID 110 (K): 1.200 0.360 -0.295 -1.242 1.442 -0.183 RESID 111 (D): 8.135 -0.117 -1.391 1.431 1.040 0.940 RESID 112 (L): 6.142 0.063 -0.087 -0.957 -0.080 -0.164 RESID 113 (K): -0.772 -0.012 0.953 1.557 0.156 0.025 RESID 114 (S): 0.802 ----- ----- -0.103 3.787 -0.369 RESID 115 (N): ----- -0.504 -0.277 1.362 -2.824 ----- RESID 116 (H): 0.476 0.319 1.319 -0.248 -0.815 -0.953 RESID 117 (H): -0.631 0.437 -0.002 1.329 2.306 -0.294 RESID 118 (Y): -5.873 0.650 -0.209 -2.071 3.285 0.793 RESID 119 (C): -3.002 0.518 7.646 0.388 0.891 0.296 RESID 120 (H): -17.811 0.065 7.269 1.252 2.134 0.113 RESID 121 (V): -2.586 0.351 0.443 1.018 0.651 -0.187 RESID 122 (F): -3.144 0.078 0.520 0.781 1.781 0.075 RESID 123 (T): -1.293 0.646 1.551 2.555 0.214 -0.068 RESID 124 (A): 1.140 0.291 0.505 0.525 -0.233 1.358 RESID 125 (F): -2.335 -0.210 -1.238 3.009 -1.275 0.819 RESID 126 (D): -4.446 -0.050 0.292 0.069 0.227 -0.215 RESID 127 (V): -2.630 -0.081 -0.332 -0.586 -0.212 -0.286 RESID 128 (N): 0.200 -0.066 0.768 0.360 -0.337 -0.166 RESID 129 (L): 1.142 0.325 -0.711 -0.096 1.303 0.333 RESID 130 (A): -1.650 -0.509 -0.910 0.340 0.911 -0.858 RESID 131 (A): -2.991 -0.098 0.395 0.932 -0.215 -0.720 RESID 132 (E): -0.244 -0.129 0.485 0.146 -0.128 -0.336 RESID 133 (I): 2.560 -0.896 -0.880 0.744 -1.238 -0.288 RESID 134 (I): -0.012 0.064 0.768 -1.118 -0.470 -0.720 RESID 135 (L): 1.862 0.290 1.288 -0.197 0.065 -0.100 RESID 136 (T): 5.410 -0.250 -0.535 -7.678 -1.300 0.190 RESID 137 (L): 1.306 -0.211 -0.204 -0.437 0.402 -0.127 RESID 138 (G): 0.126 ----- 1.121 0.314 ----- -0.119 RESID 139 (Q): -0.022 ----- -0.461 -0.021 -0.215 0.184 RESID 140 (A): -0.145 -0.441 -0.367 0.923 -0.612 0.159 RESID 141 (F): -3.055 -0.434 0.870 1.605 0.363 -0.297 RESID 142 (E): 1.857 0.381 1.418 1.665 -0.290 -0.232 RESID 143 (V): 0.742 -0.099 1.514 2.558 0.192 1.100 RESID 144 (A): -0.050 -0.067 4.638 3.102 -0.566 1.024 RESID 145 (Y): 3.318 -0.670 3.257 4.132 -2.217 0.414 DATA CS_STAT_INFO N RMS: 3.687 ppm Count: 120 Average Difference: 0.547 +/- 3.662 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 121 Average Difference: -0.028 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 2.220 ppm Count: 116 Average Difference: -0.683 +/- 2.121 ppm DATA CS_STAT_INFO CA RMS: 1.510 ppm Count: 127 Average Difference: -0.238 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 121 Average Difference: -0.129 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 120 Average Difference: 0.010 +/- 0.517 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 124.522 -3.744 RESID 13 (K): C 176.476 176.476 175.460 1.016 RESID 13 (K): CA 58.601 58.601 56.114 2.487 RESID 13 (K): CB 32.820 32.820 32.962 -0.142 RESID 13 (K): H 7.984 7.984 8.469 -0.485 RESID 15 (I): HA 3.820 3.820 4.052 -0.232 RESID 15 (I): C 176.376 176.376 175.926 0.450 RESID 15 (I): CA 63.570 63.570 62.772 0.798 RESID 15 (I): CB 39.380 39.380 37.947 1.433 RESID 16 (A): N 121.364 121.364 121.074 0.290 RESID 16 (A): HA 4.438 4.438 4.432 0.006 RESID 16 (A): C 177.494 177.494 177.442 0.052 RESID 16 (A): CA 52.976 52.976 52.640 0.336 RESID 16 (A): CB 20.333 20.333 19.377 0.957 RESID 16 (A): H 8.081 8.081 7.768 0.313 RESID 17 (Q): N 118.109 118.109 116.005 2.104 RESID 17 (Q): HA 4.573 4.573 4.438 0.135 RESID 17 (Q): C 173.632 173.632 174.482 -0.850 RESID 17 (Q): CA 54.851 54.851 55.075 -0.223 RESID 17 (Q): CB 30.477 30.477 30.533 -0.056 RESID 17 (Q): H 7.550 7.550 8.157 -0.607 RESID 18 (S): N 112.384 112.384 114.344 -1.960 RESID 18 (S): HA 4.388 4.388 5.092 -0.704 RESID 18 (S): C 173.780 173.780 172.958 0.822 RESID 18 (S): CA 57.664 57.664 57.310 0.354 RESID 18 (S): CB 65.164 65.164 65.344 -0.180 RESID 18 (S): H 7.666 7.666 7.891 -0.225 RESID 19 (C): N 120.116 120.116 123.629 -3.513 RESID 19 (C): HA 4.330 4.330 4.483 -0.153 RESID 19 (C): C 180.387 180.387 173.951 6.436 RESID 19 (C): CA 58.601 58.601 58.385 0.216 RESID 19 (C): CB 30.008 30.008 28.292 1.716 RESID 19 (C): H 8.835 8.835 8.673 0.162 RESID 20 (D): N 124.416 124.416 124.620 -0.204 RESID 20 (D): CA 52.976 52.976 52.777 0.199 RESID 20 (D): CB 42.195 42.195 43.488 -1.293 RESID 20 (D): H 7.847 7.847 8.435 -0.588 RESID 21 (Y): N 121.296 121.296 124.038 -2.742 RESID 21 (Y): HA 4.730 4.730 4.818 -0.088 RESID 21 (Y): C 175.793 175.793 174.144 1.649 RESID 21 (Y): CA 57.200 57.200 56.512 0.688 RESID 21 (Y): CB 43.240 43.240 43.145 0.095 RESID 21 (Y): H 9.070 9.070 8.836 0.234 RESID 22 (K): N 122.820 122.820 121.813 1.007 RESID 22 (K): HA 5.192 5.192 4.979 0.213 RESID 22 (K): C 175.793 175.793 175.247 0.546 RESID 22 (K): CA 56.258 56.258 55.782 0.475 RESID 22 (K): CB 33.758 33.758 33.152 0.606 RESID 22 (K): H 8.711 8.711 8.741 -0.030 RESID 23 (A): N 123.073 123.073 128.052 -4.979 RESID 23 (A): HA 4.730 4.730 4.863 -0.133 RESID 23 (A): C 174.515 174.515 176.014 -1.499 RESID 23 (A): CA 51.570 51.570 50.421 1.149 RESID 23 (A): CB 21.628 21.628 21.941 -0.313 RESID 23 (A): H 8.727 8.727 8.903 -0.176 RESID 24 (A): N 122.486 122.486 128.679 -6.193 RESID 24 (A): HA 5.181 5.181 4.547 0.634 RESID 24 (A): C 176.835 176.835 176.217 0.618 RESID 24 (A): CA 51.570 51.570 51.829 -0.259 RESID 24 (A): CB 20.120 20.120 19.865 0.255 RESID 24 (A): H 8.675 8.675 9.063 -0.388 RESID 25 (Y): N 122.698 122.698 125.179 -2.481 RESID 25 (Y): HA 5.010 5.010 4.286 0.724 RESID 25 (Y): CA 54.340 54.340 57.194 -2.854 RESID 25 (Y): CB 39.850 39.850 37.605 2.245 RESID 25 (Y): H 8.270 8.270 8.487 -0.217 RESID 26 (L): N 127.997 127.997 129.190 -1.193 RESID 26 (L): HA 3.920 3.920 4.227 -0.307 RESID 26 (L): C 175.983 175.983 177.007 -1.024 RESID 26 (L): CA 56.726 56.726 56.441 0.285 RESID 26 (L): CB 41.070 41.070 43.334 -2.264 RESID 26 (L): H 8.700 8.700 8.291 0.409 RESID 27 (G): N 102.901 102.901 101.746 1.155 RESID 27 (G): C 176.219 176.219 171.562 4.657 RESID 27 (G): CA 43.601 43.601 45.031 -1.430 RESID 27 (G): H 5.891 5.891 8.219 -2.328 RESID 28 (S): N 111.551 111.551 115.583 -4.032 RESID 28 (S): HA 5.785 5.785 5.372 0.413 RESID 28 (S): CA 56.258 56.258 57.858 -1.600 RESID 28 (S): CB 65.632 65.632 65.089 0.543 RESID 28 (S): H 7.981 7.981 8.547 -0.566 RESID 29 (M): N 119.493 119.493 122.907 -3.414 RESID 29 (M): HA 4.725 4.725 4.774 -0.049 RESID 29 (M): C 174.143 174.143 174.005 0.138 RESID 29 (M): CA 54.036 54.036 54.152 -0.116 RESID 29 (M): CB 37.268 37.268 36.258 1.010 RESID 29 (M): H 8.704 8.704 8.868 -0.164 RESID 30 (L): N 128.150 128.150 123.006 5.144 RESID 30 (L): HA 3.785 3.785 3.789 -0.004 RESID 30 (L): C 175.857 175.857 175.061 0.796 RESID 30 (L): CA 56.250 56.250 53.979 2.271 RESID 30 (L): CB 42.660 42.660 41.578 1.082 RESID 30 (L): H 8.630 8.630 8.295 0.335 RESID 31 (I): N 127.723 127.723 128.927 -1.204 RESID 31 (I): HA 4.190 4.190 4.073 0.117 RESID 31 (I): C 174.881 174.881 175.068 -0.187 RESID 31 (I): CA 57.660 57.660 59.913 -2.253 RESID 31 (I): CB 37.110 37.110 39.111 -2.001 RESID 31 (I): H 8.560 8.560 8.420 0.140 RESID 32 (K): HA 4.055 4.055 3.749 0.306 RESID 32 (K): C 176.272 176.272 176.954 -0.682 RESID 32 (K): CA 58.601 58.601 58.621 -0.020 RESID 32 (K): CB 32.820 32.820 32.822 -0.002 RESID 33 (E): N 118.638 118.638 120.276 -1.638 RESID 33 (E): HA 4.388 4.388 4.309 0.079 RESID 33 (E): C 173.962 173.962 175.404 -1.442 RESID 33 (E): CA 54.851 54.851 55.354 -0.503 RESID 33 (E): CB 30.945 30.945 29.209 1.736 RESID 33 (E): H 7.723 7.723 8.173 -0.450 RESID 34 (L): N 126.535 126.535 126.093 0.442 RESID 34 (L): HA 3.945 3.945 4.275 -0.330 RESID 34 (L): C 176.870 176.870 176.331 0.539 RESID 34 (L): CA 54.850 54.850 55.237 -0.387 RESID 34 (L): CB 41.720 41.720 42.237 -0.517 RESID 34 (L): H 8.446 8.446 8.139 0.307 RESID 35 (R): N 128.447 128.447 125.039 3.408 RESID 35 (R): HA 4.555 4.555 4.548 0.007 RESID 35 (R): C 176.110 176.110 176.126 -0.016 RESID 35 (R): CA 54.851 54.851 54.675 0.176 RESID 35 (R): CB 30.477 30.477 31.071 -0.594 RESID 35 (R): H 8.680 8.680 8.541 0.139 RESID 36 (G): N 107.406 107.406 113.756 -6.350 RESID 36 (G): CA 45.906 45.906 45.739 0.167 RESID 36 (G): H 7.182 7.182 8.746 -1.564 RESID 37 (T): HA 4.060 4.060 4.169 -0.109 RESID 37 (T): C 176.634 176.634 176.132 0.502 RESID 37 (T): CA 65.632 65.632 63.838 1.794 RESID 37 (T): CB 68.445 68.445 68.782 -0.337 RESID 38 (E): N 122.251 122.251 122.017 0.234 RESID 38 (E): HA 4.126 4.126 3.922 0.204 RESID 38 (E): C 179.981 179.981 178.371 1.610 RESID 38 (E): CA 60.008 60.008 59.692 0.316 RESID 38 (E): CB 29.539 29.539 29.333 0.206 RESID 38 (E): H 8.450 8.450 8.410 0.040 RESID 39 (S): N 115.966 115.966 112.889 3.077 RESID 39 (S): C 175.991 175.991 176.296 -0.305 RESID 39 (S): CA 62.820 62.820 61.961 0.859 RESID 39 (S): H 7.522 7.522 7.687 -0.165 RESID 40 (T): HA 4.049 4.049 3.877 0.172 RESID 40 (T): C 175.972 175.972 176.788 -0.816 RESID 40 (T): CA 66.101 66.101 65.825 0.276 RESID 40 (T): CB 67.976 67.976 68.182 -0.206 RESID 41 (Q): N 120.354 120.354 117.863 2.491 RESID 41 (Q): HA 3.759 3.759 4.164 -0.405 RESID 41 (Q): C 178.483 178.483 178.159 0.324 RESID 41 (Q): CA 60.476 60.476 57.907 2.568 RESID 41 (Q): CB 28.133 28.133 27.726 0.407 RESID 41 (Q): H 8.271 8.271 8.407 -0.136 RESID 42 (D): N 120.757 120.757 121.905 -1.148 RESID 42 (D): HA 4.359 4.359 4.459 -0.100 RESID 42 (D): C 177.480 177.480 177.870 -0.390 RESID 42 (D): CA 57.664 57.664 57.015 0.649 RESID 42 (D): CB 42.195 42.195 40.866 1.329 RESID 42 (D): H 7.954 7.954 8.156 -0.202 RESID 43 (A): N 120.587 120.587 122.351 -1.764 RESID 43 (A): HA 3.990 3.990 4.210 -0.220 RESID 43 (A): C 179.767 179.767 179.598 0.169 RESID 43 (A): CA 55.320 55.320 55.161 0.159 RESID 43 (A): CB 19.230 19.230 18.366 0.864 RESID 43 (A): H 7.842 7.842 8.307 -0.465 RESID 44 (C): N 115.428 115.428 117.482 -2.054 RESID 44 (C): HA 3.895 3.895 4.030 -0.135 RESID 44 (C): C 176.076 176.076 176.386 -0.310 RESID 44 (C): CA 64.695 64.695 62.862 1.833 RESID 44 (C): CB 27.664 27.664 27.230 0.434 RESID 44 (C): H 7.900 7.900 8.458 -0.558 RESID 45 (A): N 120.487 120.487 122.893 -2.406 RESID 45 (A): HA 4.000 4.000 4.024 -0.024 RESID 45 (A): C 173.506 173.506 179.281 -5.775 RESID 45 (A): CA 55.320 55.320 55.302 0.018 RESID 45 (A): CB 17.940 17.940 18.433 -0.493 RESID 45 (A): H 7.250 7.250 8.132 -0.882 RESID 46 (K): N 119.267 119.267 118.702 0.565 RESID 46 (K): HA 3.947 3.947 3.904 0.043 RESID 46 (K): C 179.561 179.561 178.952 0.609 RESID 46 (K): H 8.102 8.102 8.114 -0.012 RESID 47 (M): N 118.009 118.009 118.579 -0.570 RESID 47 (M): HA 4.214 4.214 4.116 0.098 RESID 47 (M): C 179.526 179.526 177.960 1.566 RESID 47 (M): CA 57.195 57.195 58.866 -1.671 RESID 47 (M): CB 30.945 30.945 32.679 -1.734 RESID 47 (M): H 8.585 8.585 8.422 0.163 RESID 48 (R): N 119.962 119.962 119.869 0.093 RESID 48 (R): HA 3.856 3.856 3.993 -0.137 RESID 48 (R): C 178.875 178.875 177.752 1.123 RESID 48 (R): CA 60.945 60.945 58.749 2.196 RESID 48 (R): CB 30.477 30.477 29.508 0.969 RESID 48 (R): H 8.190 8.190 8.276 -0.086 RESID 49 (A): N 120.640 120.640 120.261 0.379 RESID 49 (A): HA 3.743 3.743 4.127 -0.384 RESID 49 (A): C 180.169 180.169 178.841 1.328 RESID 49 (A): CA 54.851 54.851 54.470 0.381 RESID 49 (A): CB 17.821 17.821 19.235 -1.415 RESID 49 (A): H 7.671 7.671 8.205 -0.534 RESID 50 (N): N 116.063 116.063 118.824 -2.761 RESID 50 (N): HA 4.474 4.474 4.465 0.009 RESID 50 (N): C 177.084 177.084 177.595 -0.511 RESID 50 (N): CA 55.789 55.789 56.073 -0.284 RESID 50 (N): CB 38.914 38.914 38.771 0.143 RESID 50 (N): H 7.893 7.893 8.435 -0.542 RESID 51 (C): N 116.884 116.884 118.195 -1.311 RESID 51 (C): HA 4.306 4.306 4.074 0.232 RESID 51 (C): C 175.002 175.002 176.001 -0.999 RESID 51 (C): CA 61.414 61.414 61.400 0.014 RESID 51 (C): CB 27.664 27.664 26.294 1.370 RESID 51 (C): H 7.770 7.770 8.355 -0.585 RESID 52 (Q): N 117.831 117.831 118.867 -1.036 RESID 52 (Q): HA 4.228 4.228 4.078 0.150 RESID 52 (Q): CA 56.726 56.726 57.953 -1.226 RESID 52 (Q): CB 29.070 29.070 28.069 1.002 RESID 52 (Q): H 7.796 7.796 8.224 -0.428 RESID 53 (K): N 118.841 118.841 120.391 -1.550 RESID 53 (K): CA 57.195 57.195 58.295 -1.100 RESID 53 (K): CB 33.289 33.289 32.776 0.513 RESID 53 (K): H 7.686 7.686 8.274 -0.588 RESID 55 (T): HA 4.304 4.304 4.287 0.017 RESID 55 (T): CA 63.757 63.757 64.366 -0.609 RESID 55 (T): CB 68.914 68.914 69.333 -0.419 RESID 56 (E): N 120.861 120.861 120.128 0.733 RESID 56 (E): HA 4.147 4.147 4.096 0.051 RESID 56 (E): C 177.656 177.656 177.897 -0.241 RESID 56 (E): CA 58.133 58.133 59.198 -1.065 RESID 56 (E): CB 30.008 30.008 28.930 1.078 RESID 56 (E): H 8.311 8.311 8.623 -0.312 RESID 57 (Q): N 118.397 118.397 116.729 1.668 RESID 57 (Q): HA 4.142 4.142 4.140 0.002 RESID 57 (Q): C 177.275 177.275 178.039 -0.764 RESID 57 (Q): CA 57.664 57.664 56.915 0.749 RESID 57 (Q): CB 29.070 29.070 28.781 0.289 RESID 57 (Q): H 7.899 7.899 7.557 0.342 RESID 58 (M): N 118.897 118.897 118.858 0.039 RESID 58 (M): HA 4.350 4.350 4.149 0.201 RESID 58 (M): C 177.172 177.172 176.534 0.638 RESID 58 (M): CA 56.726 56.726 58.431 -1.706 RESID 58 (M): CB 32.196 32.196 33.281 -1.085 RESID 58 (M): H 8.036 8.036 7.512 0.524 RESID 59 (K): N 119.779 119.779 116.576 3.203 RESID 59 (K): HA 4.231 4.231 4.432 -0.201 RESID 59 (K): C 176.676 176.676 175.104 1.572 RESID 59 (K): CA 57.195 57.195 56.100 1.095 RESID 59 (K): CB 32.820 32.820 33.562 -0.742 RESID 59 (K): H 7.901 7.901 7.966 -0.065 RESID 60 (K): N 119.993 119.993 116.682 3.311 RESID 60 (K): HA 4.335 4.335 4.058 0.277 RESID 60 (K): C 176.336 176.336 175.265 1.071 RESID 60 (K): CA 56.258 56.258 56.818 -0.560 RESID 60 (K): CB 32.820 32.820 30.763 2.057 RESID 60 (K): H 7.877 7.877 8.638 -0.761 RESID 61 (V): N 122.649 122.649 117.817 4.832 RESID 61 (V): HA 4.380 4.380 4.544 -0.164 RESID 61 (V): C 174.210 174.210 174.757 -0.547 RESID 61 (V): CA 60.000 60.000 58.942 1.058 RESID 61 (V): CB 32.350 32.350 32.715 -0.365 RESID 61 (V): H 7.708 7.708 7.940 -0.232 RESID 62 (P): HA 4.663 4.663 4.697 -0.034 RESID 62 (P): C 176.656 176.656 176.119 0.537 RESID 62 (P): CA 62.820 62.820 62.587 0.233 RESID 62 (P): CB 31.883 31.883 32.898 -1.016 RESID 63 (T): N 117.155 117.155 116.283 0.872 RESID 63 (T): HA 4.830 4.830 4.580 0.251 RESID 63 (T): C 174.682 174.682 173.256 1.426 RESID 63 (T): CA 62.820 62.820 62.342 0.478 RESID 63 (T): CB 69.382 69.382 70.295 -0.913 RESID 63 (T): H 8.303 8.303 8.283 0.020 RESID 64 (I): N 121.004 121.004 125.034 -4.030 RESID 64 (I): CA 58.600 58.600 58.504 0.096 RESID 64 (I): CB 42.690 42.690 41.189 1.501 RESID 64 (I): H 9.348 9.348 8.894 0.454 RESID 65 (I): HA 4.740 4.740 4.640 0.100 RESID 65 (I): C 175.378 175.378 175.011 0.367 RESID 65 (I): CA 60.080 60.080 60.690 -0.609 RESID 65 (I): CB 38.750 38.750 37.869 0.881 RESID 66 (L): N 110.343 110.343 129.633 -19.290 RESID 66 (L): HA 4.850 4.850 4.836 0.014 RESID 66 (L): C 174.982 174.982 175.533 -0.551 RESID 66 (L): CA 53.910 53.910 54.346 -0.436 RESID 66 (L): CB 44.230 44.230 42.652 1.578 RESID 66 (L): H 9.610 9.610 9.261 0.349 RESID 67 (S): N 120.990 120.990 120.524 0.466 RESID 67 (S): HA 5.405 5.405 5.491 -0.086 RESID 67 (S): C 174.405 174.405 173.180 1.225 RESID 67 (S): CA 57.195 57.195 56.223 0.972 RESID 67 (S): CB 64.695 64.695 64.624 0.071 RESID 67 (S): H 9.260 9.260 8.702 0.558 RESID 68 (V): N 128.176 128.176 125.744 2.432 RESID 68 (V): HA 4.493 4.493 4.406 0.087 RESID 68 (V): C 173.891 173.891 173.719 0.172 RESID 68 (V): CA 62.350 62.350 60.724 1.626 RESID 68 (V): CB 33.750 33.750 35.565 -1.815 RESID 68 (V): H 9.225 9.225 8.690 0.535 RESID 69 (S): N 121.697 121.697 122.318 -0.621 RESID 69 (S): HA 4.837 4.837 4.955 -0.118 RESID 69 (S): C 173.188 173.188 174.466 -1.278 RESID 69 (S): CA 57.195 57.195 57.116 0.079 RESID 69 (S): CB 67.976 67.976 66.342 1.634 RESID 69 (S): H 8.869 8.869 8.572 0.297 RESID 70 (A): N 118.689 118.689 125.085 -6.396 RESID 70 (A): HA 4.150 4.150 4.255 -0.105 RESID 70 (A): C 176.714 176.714 177.435 -0.721 RESID 70 (A): CA 53.910 53.910 54.037 -0.127 RESID 70 (A): CB 18.600 18.600 18.670 -0.070 RESID 70 (A): H 8.810 8.810 9.112 -0.302 RESID 71 (K): N 112.633 112.633 114.965 -2.332 RESID 71 (K): HA 4.275 4.275 4.451 -0.176 RESID 71 (K): C 177.033 177.033 176.036 0.997 RESID 71 (K): CA 57.195 57.195 55.379 1.816 RESID 71 (K): CB 33.289 33.289 33.119 0.170 RESID 71 (K): H 7.830 7.830 8.212 -0.382 RESID 72 (G): N 108.432 108.432 106.333 2.099 RESID 72 (G): CA 45.476 45.476 45.192 0.284 RESID 72 (G): H 7.685 7.685 7.660 0.025 RESID 73 (V): N 120.414 120.414 119.400 1.014 RESID 73 (V): HA 5.000 5.000 4.687 0.313 RESID 73 (V): CA 60.470 60.470 59.676 0.794 RESID 73 (V): CB 35.630 35.630 35.055 0.575 RESID 73 (V): H 8.620 8.620 8.376 0.244 RESID 74 (K): N 125.257 125.257 126.454 -1.197 RESID 74 (K): HA 5.016 5.016 4.339 0.677 RESID 74 (K): CA 54.383 54.383 54.307 0.076 RESID 74 (K): CB 36.570 36.570 35.317 1.253 RESID 74 (K): H 8.783 8.783 8.326 0.457 RESID 75 (F): N 119.414 119.414 117.588 1.826 RESID 75 (F): HA 5.700 5.700 5.437 0.263 RESID 75 (F): CA 53.920 53.920 56.344 -2.424 RESID 75 (F): CB 40.610 40.610 41.846 -1.236 RESID 75 (F): H 8.432 8.432 9.114 -0.682 RESID 76 (I): N 121.430 121.430 120.407 1.023 RESID 76 (I): HA 4.840 4.840 4.508 0.332 RESID 76 (I): C 175.249 175.249 173.979 1.270 RESID 76 (I): CA 59.070 59.070 59.771 -0.701 RESID 76 (I): CB 41.220 41.220 41.915 -0.695 RESID 76 (I): H 8.960 8.960 8.370 0.590 RESID 77 (D): N 125.744 125.744 122.757 2.987 RESID 77 (D): HA 4.563 4.563 5.012 -0.449 RESID 77 (D): C 177.569 177.569 176.117 1.452 RESID 77 (D): CA 55.789 55.789 52.090 3.699 RESID 77 (D): CB 43.601 43.601 43.010 0.591 RESID 77 (D): H 8.750 8.750 8.154 0.596 RESID 78 (A): N 128.632 128.632 128.312 0.320 RESID 78 (A): HA 3.970 3.970 4.375 -0.405 RESID 78 (A): C 178.052 178.052 178.113 -0.061 RESID 78 (A): CA 54.830 54.830 53.947 0.883 RESID 78 (A): CB 18.793 18.793 18.405 0.388 RESID 78 (A): H 8.700 8.700 8.844 -0.144 RESID 79 (T): N 113.087 113.087 114.531 -1.444 RESID 79 (T): HA 4.194 4.194 4.206 -0.012 RESID 79 (T): C 175.587 175.587 175.945 -0.358 RESID 79 (T): CA 64.695 64.695 65.201 -0.506 RESID 79 (T): CB 69.382 69.382 69.344 0.038 RESID 79 (T): H 8.779 8.779 8.344 0.435 RESID 80 (N): N 118.434 118.434 116.159 2.275 RESID 80 (N): HA 4.737 4.737 4.857 -0.120 RESID 80 (N): CA 53.445 53.445 52.446 0.999 RESID 80 (N): CB 39.383 39.383 39.702 -0.319 RESID 80 (N): H 8.584 8.584 8.252 0.332 RESID 81 (K): N 112.429 112.429 116.846 -4.417 RESID 81 (K): C 174.909 174.909 175.405 -0.496 RESID 81 (K): CA 57.664 57.664 57.701 -0.037 RESID 81 (K): CB 28.602 28.602 30.372 -1.770 RESID 81 (K): H 7.966 7.966 8.406 -0.440 RESID 82 (N): N 116.806 116.806 116.080 0.726 RESID 82 (N): HA 4.590 4.590 4.678 -0.088 RESID 82 (N): C 174.999 174.999 174.096 0.903 RESID 82 (N): CA 52.976 52.976 53.418 -0.442 RESID 82 (N): CB 38.445 38.445 40.031 -1.586 RESID 82 (N): H 8.455 8.455 8.153 0.302 RESID 83 (I): N 122.447 122.447 118.255 4.192 RESID 83 (I): HA 4.030 4.030 4.500 -0.470 RESID 83 (I): C 176.572 176.572 175.546 1.026 RESID 83 (I): CA 62.350 62.350 60.007 2.343 RESID 83 (I): CB 37.970 37.970 37.835 0.135 RESID 83 (I): H 8.650 8.650 8.479 0.171 RESID 84 (I): N 129.339 129.339 125.510 3.829 RESID 84 (I): HA 3.920 3.920 4.304 -0.384 RESID 84 (I): C 175.873 175.873 176.025 -0.152 RESID 84 (I): CA 62.810 62.810 61.272 1.538 RESID 84 (I): CB 38.840 38.840 38.112 0.728 RESID 84 (I): H 8.930 8.930 8.306 0.624 RESID 85 (A): N 118.867 118.867 119.327 -0.460 RESID 85 (A): C 174.100 174.100 174.805 -0.705 RESID 85 (A): CA 51.570 51.570 52.309 -0.739 RESID 85 (A): H 7.048 7.048 8.243 -1.195 RESID 87 (H): HA 5.154 5.154 4.815 0.339 RESID 87 (H): C 174.986 174.986 174.326 0.660 RESID 87 (H): CB 34.350 34.350 33.356 0.994 RESID 88 (E): N 125.372 125.372 121.440 3.932 RESID 88 (E): HA 4.521 4.521 4.232 0.289 RESID 88 (E): C 179.047 179.047 178.827 0.220 RESID 88 (E): CA 56.726 56.726 57.165 -0.439 RESID 88 (E): CB 30.477 30.477 30.143 0.334 RESID 88 (E): H 9.106 9.106 8.794 0.312 RESID 89 (I): N 124.132 124.132 122.217 1.915 RESID 89 (I): HA 4.019 4.019 3.918 0.101 RESID 89 (I): C 176.095 176.095 177.599 -1.504 RESID 89 (I): CA 62.351 62.351 64.856 -2.505 RESID 89 (I): CB 38.914 38.914 38.293 0.621 RESID 89 (I): H 8.055 8.055 8.643 -0.588 RESID 90 (R): N 116.949 116.949 118.765 -1.816 RESID 90 (R): HA 4.338 4.338 4.230 0.108 RESID 90 (R): C 176.578 176.578 176.676 -0.098 RESID 90 (R): CA 57.664 57.664 58.222 -0.558 RESID 90 (R): CB 29.070 29.070 29.535 -0.465 RESID 90 (R): H 8.045 8.045 8.626 -0.581 RESID 91 (N): N 116.320 116.320 116.407 -0.087 RESID 91 (N): HA 5.153 5.153 4.594 0.559 RESID 91 (N): C 174.595 174.595 175.756 -1.161 RESID 91 (N): CA 52.508 52.508 54.736 -2.228 RESID 91 (N): CB 39.852 39.852 38.725 1.127 RESID 91 (N): H 8.067 8.067 7.968 0.099 RESID 92 (I): N 122.441 122.441 121.017 1.424 RESID 92 (I): HA 5.073 5.073 3.798 1.275 RESID 92 (I): C 175.229 175.229 174.937 0.292 RESID 92 (I): CA 61.880 61.880 62.485 -0.605 RESID 92 (I): CB 39.850 39.850 36.658 3.192 RESID 92 (I): H 7.483 7.483 7.756 -0.273 RESID 93 (S): N 120.329 120.329 121.955 -1.626 RESID 93 (S): HA 4.684 4.684 4.285 0.399 RESID 93 (S): C 180.744 180.744 174.032 6.712 RESID 93 (S): CA 57.664 57.664 59.780 -2.116 RESID 93 (S): CB 66.570 66.570 64.528 2.042 RESID 93 (S): H 9.545 9.545 8.330 1.215 RESID 94 (C): N 110.900 110.900 117.673 -6.773 RESID 94 (C): HA 3.812 3.812 4.788 -0.976 RESID 94 (C): C 173.973 173.973 172.390 1.583 RESID 94 (C): CA 59.539 59.539 58.553 0.986 RESID 94 (C): CB 26.258 26.258 30.083 -3.825 RESID 94 (C): H 8.858 8.858 7.886 0.972 RESID 95 (A): N 121.379 121.379 123.984 -2.605 RESID 95 (A): HA 4.430 4.430 4.618 -0.188 RESID 95 (A): C 178.098 178.098 174.913 3.185 RESID 95 (A): CA 52.650 52.650 51.943 0.707 RESID 95 (A): CB 19.300 19.300 22.017 -2.717 RESID 95 (A): H 8.360 8.360 8.387 -0.027 RESID 96 (A): N 122.576 122.576 125.120 -2.544 RESID 96 (A): HA 4.680 4.680 4.820 -0.140 RESID 96 (A): C 175.716 175.716 174.806 0.910 RESID 96 (A): CA 52.440 52.440 51.476 0.964 RESID 96 (A): CB 22.700 22.700 22.334 0.366 RESID 96 (A): H 9.080 9.080 9.017 0.063 RESID 97 (Q): N 116.903 116.903 119.454 -2.551 RESID 97 (Q): HA 4.930 4.930 4.608 0.322 RESID 97 (Q): C 175.270 175.270 174.019 1.251 RESID 97 (Q): CA 54.851 54.851 54.219 0.632 RESID 97 (Q): CB 33.758 33.758 32.075 1.683 RESID 97 (Q): H 8.369 8.369 8.354 0.015 RESID 98 (D): N 124.971 124.971 121.708 3.263 RESID 98 (D): C 175.217 175.217 175.622 -0.405 RESID 98 (D): CA 52.039 52.039 52.884 -0.845 RESID 98 (D): CB 42.195 42.195 43.361 -1.166 RESID 98 (D): H 8.395 8.395 8.495 -0.100 RESID 99 (P): HA 4.234 4.234 4.372 -0.138 RESID 99 (P): C 178.433 178.433 177.788 0.645 RESID 99 (P): CA 64.695 64.695 64.772 -0.077 RESID 99 (P): CB 32.352 32.352 32.096 0.256 RESID 100 (E): N 116.223 116.223 119.038 -2.815 RESID 100 (E): HA 4.220 4.220 4.124 0.096 RESID 100 (E): C 176.678 176.678 175.711 0.967 RESID 100 (E): CA 56.726 56.726 58.035 -1.309 RESID 100 (E): CB 30.945 30.945 29.163 1.782 RESID 100 (E): H 8.643 8.643 8.873 -0.230 RESID 101 (D): N 119.053 119.053 118.479 0.574 RESID 101 (D): HA 4.543 4.543 4.824 -0.281 RESID 101 (D): C 174.771 174.771 176.495 -1.724 RESID 101 (D): CA 53.914 53.914 53.074 0.840 RESID 101 (D): CB 40.789 40.789 40.543 0.246 RESID 101 (D): H 7.597 7.597 8.179 -0.582 RESID 102 (L): N 123.986 123.986 122.699 1.287 RESID 102 (L): HA 4.390 4.390 4.318 0.072 RESID 102 (L): C 177.141 177.141 177.599 -0.458 RESID 102 (L): CA 57.660 57.660 57.007 0.653 RESID 102 (L): CB 42.660 42.660 41.881 0.779 RESID 102 (L): H 8.534 8.534 7.554 0.980 RESID 103 (S): N 112.339 112.339 112.598 -0.259 RESID 103 (S): HA 4.290 4.290 4.351 -0.061 RESID 103 (S): C 174.106 174.106 174.639 -0.533 RESID 103 (S): CA 60.945 60.945 60.756 0.189 RESID 103 (S): CB 63.757 63.757 63.147 0.610 RESID 103 (S): H 7.867 7.867 8.413 -0.546 RESID 104 (T): N 123.070 123.070 115.635 7.435 RESID 104 (T): HA 5.373 5.373 4.695 0.678 RESID 104 (T): C 180.693 180.693 172.798 7.895 RESID 104 (T): CA 63.289 63.289 62.533 0.756 RESID 104 (T): CB 69.382 69.382 71.032 -1.650 RESID 104 (T): H 8.830 8.830 8.005 0.825 RESID 105 (F): N 122.582 122.582 119.082 3.500 RESID 105 (F): HA 5.470 5.470 4.848 0.622 RESID 105 (F): C 179.211 179.211 172.163 7.048 RESID 105 (F): CA 55.320 55.320 56.585 -1.265 RESID 105 (F): CB 41.790 41.790 41.667 0.123 RESID 105 (F): H 9.170 9.170 8.708 0.462 RESID 106 (A): N 119.567 119.567 122.471 -2.904 RESID 106 (A): C 175.603 175.603 175.079 0.524 RESID 106 (A): H 8.770 8.770 8.731 0.039 RESID 107 (Y): N 109.933 109.933 119.119 -9.186 RESID 107 (Y): HA 4.920 4.920 5.399 -0.479 RESID 107 (Y): C 180.426 180.426 172.823 7.603 RESID 107 (Y): CA 57.080 57.080 54.747 2.333 RESID 107 (Y): CB 40.789 40.789 41.526 -0.737 RESID 107 (Y): H 7.950 7.950 9.298 -1.348 RESID 108 (I): N 120.613 120.613 120.173 0.440 RESID 108 (I): HA 5.370 5.370 4.295 1.075 RESID 108 (I): C 176.212 176.212 175.779 0.433 RESID 108 (I): CA 59.540 59.540 60.608 -1.068 RESID 108 (I): CB 39.380 39.380 40.694 -1.314 RESID 108 (I): H 8.869 8.869 8.641 0.228 RESID 109 (T): N 116.505 116.505 119.315 -2.810 RESID 109 (T): HA 5.669 5.669 5.023 0.646 RESID 109 (T): C 173.505 173.505 172.822 0.683 RESID 109 (T): CA 59.070 59.070 60.750 -1.680 RESID 109 (T): H 9.489 9.489 8.039 1.450 RESID 110 (K): N 122.960 122.960 121.245 1.715 RESID 110 (K): HA 4.460 4.460 4.397 0.063 RESID 110 (K): C 175.937 175.937 175.547 0.390 RESID 110 (K): CA 55.789 55.789 55.673 0.116 RESID 110 (K): CB 34.227 34.227 33.039 1.188 RESID 110 (K): H 7.831 7.831 8.189 -0.358 RESID 111 (D): N 127.409 127.409 123.013 4.396 RESID 111 (D): HA 4.781 4.781 4.690 0.091 RESID 111 (D): C 176.396 176.396 177.165 -0.769 RESID 111 (D): CA 53.914 53.914 52.884 1.030 RESID 111 (D): CB 43.133 43.133 42.181 0.952 RESID 111 (D): H 8.769 8.769 8.378 0.391 RESID 112 (L): N 125.913 125.913 124.006 1.907 RESID 112 (L): HA 4.150 4.150 4.172 -0.022 RESID 112 (L): C 178.553 178.553 177.953 0.600 RESID 112 (L): CA 57.190 57.190 57.403 -0.213 RESID 112 (L): CB 41.790 41.790 42.317 -0.527 RESID 112 (L): H 8.593 8.593 8.563 0.030 RESID 113 (K): N 117.189 117.189 115.863 1.326 RESID 113 (K): HA 4.262 4.262 4.152 0.110 RESID 113 (K): C 177.180 177.180 176.516 0.664 RESID 113 (K): CA 58.133 58.133 56.620 1.513 RESID 113 (K): CB 32.820 32.820 32.637 0.183 RESID 113 (K): H 8.207 8.207 7.955 0.252 RESID 114 (S): N 112.492 112.492 110.498 1.994 RESID 114 (S): CA 58.601 58.601 58.726 -0.125 RESID 114 (S): CB 65.164 65.164 61.383 3.781 RESID 114 (S): H 7.755 7.755 7.725 0.030 RESID 115 (N): HA 4.389 4.389 4.798 -0.409 RESID 115 (N): C 174.203 174.203 174.915 -0.712 RESID 115 (N): CA 54.383 54.383 54.243 0.140 RESID 115 (N): CB 37.977 37.977 40.140 -2.163 RESID 116 (H): N 116.822 116.822 116.539 0.283 RESID 116 (H): HA 4.930 4.930 4.565 0.365 RESID 116 (H): C 173.898 173.898 173.265 0.633 RESID 116 (H): CA 54.910 54.910 55.736 -0.827 RESID 116 (H): CB 32.650 32.650 32.541 0.109 RESID 116 (H): H 7.690 7.690 7.602 0.088 RESID 117 (H): N 118.253 118.253 118.103 0.150 RESID 117 (H): HA 5.320 5.320 4.847 0.473 RESID 117 (H): C 173.695 173.695 174.459 -0.764 RESID 117 (H): CA 56.350 56.350 55.961 0.389 RESID 117 (H): CB 32.350 32.350 30.028 2.322 RESID 117 (H): H 8.340 8.340 8.658 -0.318 RESID 118 (Y): N 118.301 118.301 122.883 -4.582 RESID 118 (Y): HA 5.010 5.010 4.842 0.168 RESID 118 (Y): C 173.530 173.530 174.637 -1.107 RESID 118 (Y): CA 56.730 56.730 56.958 -0.228 RESID 118 (Y): CB 43.240 43.240 40.851 2.389 RESID 118 (Y): H 9.080 9.080 8.349 0.731 RESID 119 (C): N 121.015 121.015 122.296 -1.281 RESID 119 (C): HA 5.063 5.063 4.162 0.901 RESID 119 (C): C 180.664 180.664 173.495 7.169 RESID 119 (C): CA 56.726 56.726 59.127 -2.401 RESID 119 (C): CB 29.539 29.539 27.796 1.743 RESID 119 (C): H 9.120 9.120 8.778 0.342 RESID 120 (H): N 110.134 110.134 125.428 -15.294 RESID 120 (H): HA 4.699 4.699 4.454 0.245 RESID 120 (H): C 180.776 180.776 172.960 7.816 RESID 120 (H): CA 55.320 55.320 54.648 0.672 RESID 120 (H): CB 32.352 32.352 29.677 2.675 RESID 120 (H): H 8.482 8.482 8.588 -0.106 RESID 121 (V): N 120.855 120.855 123.219 -2.364 RESID 121 (V): HA 4.350 4.350 4.076 0.274 RESID 121 (V): C 173.419 173.419 172.848 0.571 RESID 121 (V): CA 61.410 61.410 60.249 1.161 RESID 121 (V): CB 33.280 33.280 33.322 -0.042 RESID 121 (V): H 7.929 7.929 8.383 -0.454 RESID 122 (F): N 124.384 124.384 127.487 -3.103 RESID 122 (F): HA 5.420 5.420 5.243 0.177 RESID 122 (F): C 174.876 174.876 174.444 0.432 RESID 122 (F): CA 55.320 55.320 54.077 1.243 RESID 122 (F): CB 44.540 44.540 42.507 2.034 RESID 122 (F): H 8.910 8.910 8.819 0.091 RESID 123 (T): N 112.451 112.451 113.564 -1.113 RESID 123 (T): HA 5.147 5.147 4.562 0.585 RESID 123 (T): C 174.096 174.096 172.522 1.574 RESID 123 (T): CA 61.843 61.843 59.667 2.176 RESID 123 (T): CB 71.218 71.218 71.231 -0.013 RESID 123 (T): H 8.668 8.668 8.957 -0.289 RESID 124 (A): N 128.922 128.922 126.610 2.312 RESID 124 (A): HA 4.720 4.720 4.824 -0.104 RESID 124 (A): C 177.168 177.168 175.623 1.545 RESID 124 (A): CA 50.890 50.890 49.985 0.905 RESID 124 (A): CB 21.100 21.100 21.507 -0.407 RESID 124 (A): H 9.180 9.180 8.672 0.508 RESID 125 (F): N 115.427 115.427 116.239 -0.812 RESID 125 (F): HA 4.290 4.290 4.463 -0.173 RESID 125 (F): C 174.703 174.703 175.632 -0.929 RESID 125 (F): CA 60.470 60.470 59.694 0.776 RESID 125 (F): CB 38.060 38.060 39.746 -1.686 RESID 125 (F): H 8.560 8.560 9.103 -0.543 RESID 126 (D): N 115.745 115.745 118.856 -3.111 RESID 126 (D): HA 4.843 4.843 4.869 -0.026 RESID 126 (D): C 176.532 176.532 175.925 0.607 RESID 126 (D): CA 53.445 53.445 53.304 0.141 RESID 126 (D): CB 44.070 44.070 44.356 -0.286 RESID 126 (D): H 7.417 7.417 7.686 -0.269 RESID 127 (V): N 121.923 121.923 124.002 -2.079 RESID 127 (V): HA 3.590 3.590 3.840 -0.250 RESID 127 (V): C 176.863 176.863 177.254 -0.391 RESID 127 (V): CA 65.630 65.630 65.039 0.591 RESID 127 (V): CB 31.830 31.830 32.315 -0.485 RESID 127 (V): H 8.508 8.508 8.465 0.043 RESID 128 (N): N 118.851 118.851 118.198 0.653 RESID 128 (N): HA 4.476 4.476 4.585 -0.109 RESID 128 (N): C 178.251 178.251 177.607 0.644 RESID 128 (N): CA 56.258 56.258 55.813 0.445 RESID 128 (N): CB 37.977 37.977 38.297 -0.320 RESID 128 (N): H 8.207 8.207 8.562 -0.355 RESID 129 (L): N 122.549 122.549 121.982 0.567 RESID 129 (L): HA 4.210 4.210 4.314 -0.104 RESID 129 (L): C 178.003 178.003 178.394 -0.391 RESID 129 (L): CA 57.190 57.190 57.024 0.166 RESID 129 (L): CB 41.790 41.790 40.841 0.949 RESID 129 (L): H 8.223 8.223 7.853 0.370 RESID 130 (A): N 120.036 120.036 122.100 -2.064 RESID 130 (A): HA 3.310 3.310 3.772 -0.462 RESID 130 (A): C 178.172 178.172 178.939 -0.767 RESID 130 (A): CA 55.780 55.780 55.470 0.310 RESID 130 (A): CB 19.070 19.070 18.243 0.827 RESID 130 (A): H 7.360 7.360 8.382 -1.022 RESID 131 (A): N 116.989 116.989 120.142 -3.153 RESID 131 (A): HA 3.710 3.710 3.960 -0.250 RESID 131 (A): C 180.163 180.163 179.919 0.244 RESID 131 (A): CA 55.780 55.780 54.529 1.251 RESID 131 (A): CB 17.830 17.830 18.304 -0.474 RESID 131 (A): H 7.360 7.360 8.112 -0.752 RESID 132 (E): N 119.462 119.462 119.687 -0.225 RESID 132 (E): HA 3.888 3.888 3.898 -0.010 RESID 132 (E): C 179.243 179.243 178.756 0.487 RESID 132 (E): CA 59.539 59.539 59.570 -0.031 RESID 132 (E): CB 29.539 29.539 29.484 0.055 RESID 132 (E): H 7.673 7.673 7.908 -0.235 RESID 133 (I): N 123.218 123.218 120.882 2.336 RESID 133 (I): HA 2.780 2.780 3.486 -0.706 RESID 133 (I): C 177.421 177.421 178.107 -0.686 RESID 133 (I): CA 66.490 66.490 65.456 1.034 RESID 133 (I): CB 36.650 36.650 37.540 -0.890 RESID 133 (I): H 8.154 8.154 8.084 0.070 RESID 134 (I): N 118.244 118.244 118.515 -0.271 RESID 134 (I): HA 3.540 3.540 3.428 0.112 RESID 134 (I): C 179.385 179.385 178.078 1.307 RESID 134 (I): CA 63.280 63.280 64.652 -1.372 RESID 134 (I): CB 36.100 36.100 36.683 -0.583 RESID 134 (I): H 7.376 7.376 7.702 -0.326 RESID 135 (L): N 123.061 123.061 119.784 3.277 RESID 135 (L): HA 4.190 4.190 3.881 0.309 RESID 135 (L): C 179.858 179.858 179.221 0.637 RESID 135 (L): CA 58.190 58.190 58.483 -0.292 RESID 135 (L): CB 41.860 41.860 41.910 -0.050 RESID 135 (L): H 8.036 8.036 8.117 -0.081 RESID 136 (T): N 119.647 119.647 114.982 4.665 RESID 136 (T): HA 3.725 3.725 4.055 -0.330 RESID 136 (T): C 176.088 176.088 176.541 -0.453 RESID 136 (T): CA 58.601 58.601 66.325 -7.724 RESID 136 (T): CB 67.976 67.976 68.671 -0.695 RESID 136 (T): H 8.508 8.508 8.422 0.086 RESID 137 (L): N 123.182 123.182 121.689 1.493 RESID 137 (L): HA 3.740 3.740 3.918 -0.178 RESID 137 (L): C 178.341 178.341 178.410 -0.069 RESID 137 (L): CA 58.260 58.260 58.211 0.049 RESID 137 (L): CB 41.550 41.550 41.542 0.008 RESID 137 (L): H 8.520 8.520 8.727 -0.207 RESID 138 (G): N 105.266 105.266 104.969 0.297 RESID 138 (G): C 176.973 176.973 175.670 1.303 RESID 138 (G): CA 47.351 47.351 47.005 0.346 RESID 138 (G): H 7.858 7.858 7.874 -0.016 RESID 139 (Q): N 123.485 123.485 123.152 0.333 RESID 139 (Q): C 177.891 177.891 178.294 -0.403 RESID 139 (Q): CA 58.601 58.601 58.457 0.144 RESID 139 (Q): CB 28.133 28.133 28.270 -0.138 RESID 139 (Q): H 8.195 8.195 8.247 -0.052 RESID 140 (A): N 122.754 122.754 122.983 -0.229 RESID 140 (A): HA 3.709 3.709 4.160 -0.451 RESID 140 (A): C 178.987 178.987 179.190 -0.203 RESID 140 (A): CA 55.780 55.780 54.882 0.898 RESID 140 (A): CB 17.410 17.410 17.998 -0.588 RESID 140 (A): H 8.530 8.530 8.412 0.118 RESID 141 (F): N 116.275 116.275 120.657 -4.382 RESID 141 (F): HA 4.090 4.090 4.248 -0.158 RESID 141 (F): C 178.129 178.129 177.431 0.698 RESID 141 (F): CA 61.240 61.240 59.485 1.755 RESID 141 (F): CB 39.383 39.383 38.785 0.598 RESID 141 (F): H 7.920 7.920 8.331 -0.411 RESID 142 (E): N 119.967 119.967 119.246 0.721 RESID 142 (E): HA 4.227 4.227 3.690 0.537 RESID 142 (E): C 179.250 179.250 179.112 0.138 RESID 142 (E): CA 59.539 59.539 58.970 0.569 RESID 142 (E): CB 29.539 29.539 29.932 -0.393 RESID 142 (E): H 7.713 7.713 8.097 -0.384 RESID 143 (V): N 120.189 120.189 120.810 -0.621 RESID 143 (V): HA 3.683 3.683 3.713 -0.030 RESID 143 (V): C 178.066 178.066 177.136 0.930 RESID 143 (V): CA 66.570 66.570 65.195 1.375 RESID 143 (V): CB 31.883 31.883 31.023 0.860 RESID 143 (V): H 8.608 8.608 8.023 0.585 RESID 144 (A): N 121.753 121.753 121.575 0.178 RESID 144 (A): HA 4.000 4.000 4.160 -0.160 RESID 144 (A): C 180.776 180.776 178.005 2.771 RESID 144 (A): CA 55.780 55.780 54.236 1.544 RESID 144 (A): CB 18.770 18.770 19.233 -0.463 RESID 144 (A): H 8.399 8.399 7.581 0.818 RESID 145 (Y): N 119.962 119.962 118.468 1.494 RESID 145 (Y): HA 4.190 4.190 4.738 -0.548 RESID 145 (Y): C 177.645 177.645 174.385 3.260 RESID 145 (Y): CA 60.880 60.880 56.492 4.388 RESID 145 (Y): CB 37.980 37.980 40.603 -2.623 RESID 145 (Y): H 8.190 8.190 8.009 0.181 N HA C CA CB H RESID 15 (I): ----- -0.232 0.450 0.798 1.433 ----- RESID 16 (A): 0.290 0.006 0.052 0.336 0.957 0.313 RESID 17 (Q): 2.104 0.135 -0.850 -0.223 -0.056 -0.607 RESID 18 (S): -1.960 -0.704 0.822 0.354 -0.180 -0.225 RESID 19 (C): -3.513 -0.153 6.436 0.216 1.716 0.162 RESID 20 (D): -0.204 ----- ----- 0.199 -1.293 -0.588 RESID 21 (Y): -2.742 -0.088 1.649 0.688 0.095 0.234 RESID 22 (K): 1.007 0.213 0.546 0.475 0.606 -0.030 RESID 23 (A): -4.979 -0.133 -1.499 1.149 -0.313 -0.176 RESID 24 (A): -6.193 0.634 0.618 -0.259 0.255 -0.388 RESID 25 (Y): -2.481 0.724 ----- -2.854 2.245 -0.217 RESID 26 (L): -1.193 -0.307 -1.024 0.285 -2.264 0.409 RESID 27 (G): 1.155 ----- 4.657 -1.430 ----- -2.328 RESID 28 (S): -4.032 0.413 ----- -1.600 0.543 -0.566 RESID 29 (M): -3.414 -0.049 0.138 -0.116 1.010 -0.164 RESID 30 (L): 5.144 -0.004 0.796 2.271 1.082 0.335 RESID 31 (I): -1.204 0.117 -0.187 -2.253 -2.001 0.140 RESID 32 (K): ----- 0.306 -0.682 -0.020 -0.002 ----- RESID 33 (E): -1.638 0.079 -1.442 -0.503 1.736 -0.450 RESID 34 (L): 0.442 -0.330 0.539 -0.387 -0.517 0.307 RESID 35 (R): 3.408 0.007 -0.016 0.176 -0.594 0.139 RESID 36 (G): -6.350 ----- ----- 0.167 ----- -1.564 RESID 37 (T): ----- -0.109 0.502 1.794 -0.337 ----- RESID 38 (E): 0.234 0.204 1.610 0.316 0.206 0.040 RESID 39 (S): 3.077 ----- -0.305 0.859 ----- -0.165 RESID 40 (T): ----- 0.172 -0.816 0.276 -0.206 ----- RESID 41 (Q): 2.491 -0.405 0.324 2.568 0.407 -0.136 RESID 42 (D): -1.148 -0.100 -0.390 0.649 1.329 -0.202 RESID 43 (A): -1.764 -0.220 0.169 0.159 0.864 -0.465 RESID 44 (C): -2.054 -0.135 -0.310 1.833 0.434 -0.558 RESID 45 (A): -2.406 -0.024 -5.775 0.018 -0.493 -0.882 RESID 46 (K): 0.565 0.043 0.609 ----- ----- -0.012 RESID 47 (M): -0.570 0.098 1.566 -1.671 -1.734 0.163 RESID 48 (R): 0.093 -0.137 1.123 2.196 0.969 -0.086 RESID 49 (A): 0.379 -0.384 1.328 0.381 -1.415 -0.534 RESID 50 (N): -2.761 0.009 -0.511 -0.284 0.143 -0.542 RESID 51 (C): -1.311 0.232 -0.999 0.014 1.370 -0.585 RESID 52 (Q): -1.036 0.150 ----- -1.226 1.002 -0.428 RESID 53 (K): -1.550 ----- ----- -1.100 0.513 -0.588 RESID 55 (T): ----- 0.017 ----- -0.609 -0.419 ----- RESID 56 (E): 0.733 0.051 -0.241 -1.065 1.078 -0.312 RESID 57 (Q): 1.668 0.002 -0.764 0.749 0.289 0.342 RESID 58 (M): 0.039 0.201 0.638 -1.706 -1.085 0.524 RESID 59 (K): 3.203 -0.201 1.572 1.095 -0.742 -0.065 RESID 60 (K): 3.311 0.277 1.071 -0.560 2.057 -0.761 RESID 61 (V): 4.832 -0.164 -0.547 1.058 -0.365 -0.232 RESID 62 (P): ----- -0.034 0.537 0.233 -1.016 ----- RESID 63 (T): 0.872 0.251 1.426 0.478 -0.913 0.020 RESID 64 (I): -4.030 ----- ----- 0.096 1.501 0.454 RESID 65 (I): ----- 0.100 0.367 -0.609 0.881 ----- RESID 66 (L): -19.290 0.014 -0.551 -0.436 1.578 0.349 RESID 67 (S): 0.466 -0.086 1.225 0.972 0.071 0.558 RESID 68 (V): 2.432 0.087 0.172 1.626 -1.815 0.535 RESID 69 (S): -0.621 -0.118 -1.278 0.079 1.634 0.297 RESID 70 (A): -6.396 -0.105 -0.721 -0.127 -0.070 -0.302 RESID 71 (K): -2.332 -0.176 0.997 1.816 0.170 -0.382 RESID 72 (G): 2.099 ----- ----- 0.284 ----- 0.025 RESID 73 (V): 1.014 0.313 ----- 0.794 0.575 0.244 RESID 74 (K): -1.197 0.677 ----- 0.076 1.253 0.457 RESID 75 (F): 1.826 0.263 ----- -2.424 -1.236 -0.682 RESID 76 (I): 1.023 0.332 1.270 -0.701 -0.695 0.590 RESID 77 (D): 2.987 -0.449 1.452 3.699 0.591 0.596 RESID 78 (A): 0.320 -0.405 -0.061 0.883 0.388 -0.144 RESID 79 (T): -1.444 -0.012 -0.358 -0.506 0.038 0.435 RESID 80 (N): 2.275 -0.120 ----- 0.999 -0.319 0.332 RESID 81 (K): -4.417 ----- -0.496 -0.037 -1.770 -0.440 RESID 82 (N): 0.726 -0.088 0.903 -0.442 -1.586 0.302 RESID 83 (I): 4.192 -0.470 1.026 2.343 0.135 0.171 RESID 84 (I): 3.829 -0.384 -0.152 1.538 0.728 0.624 RESID 85 (A): -0.460 ----- -0.705 -0.739 ----- -1.195 RESID 87 (H): ----- 0.339 0.660 ----- 0.994 ----- RESID 88 (E): 3.932 0.289 0.220 -0.439 0.334 0.312 RESID 89 (I): 1.915 0.101 -1.504 -2.505 0.621 -0.588 RESID 90 (R): -1.816 0.108 -0.098 -0.558 -0.465 -0.581 RESID 91 (N): -0.087 0.559 -1.161 -2.228 1.127 0.099 RESID 92 (I): 1.424 1.275 0.292 -0.605 3.192 -0.273 RESID 93 (S): -1.626 0.399 6.712 -2.116 2.042 1.215 RESID 94 (C): -6.773 -0.976 1.583 0.986 -3.825 0.972 RESID 95 (A): -2.605 -0.188 3.185 0.707 -2.717 -0.027 RESID 96 (A): -2.544 -0.140 0.910 0.964 0.366 0.063 RESID 97 (Q): -2.551 0.322 1.251 0.632 1.683 0.015 RESID 98 (D): 3.263 ----- -0.405 -0.845 -1.166 -0.100 RESID 99 (P): ----- -0.138 0.645 -0.077 0.256 ----- RESID 100 (E): -2.815 0.096 0.967 -1.309 1.782 -0.230 RESID 101 (D): 0.574 -0.281 -1.724 0.840 0.246 -0.582 RESID 102 (L): 1.287 0.072 -0.458 0.653 0.779 0.980 RESID 103 (S): -0.259 -0.061 -0.533 0.189 0.610 -0.546 RESID 104 (T): 7.435 0.678 7.895 0.756 -1.650 0.825 RESID 105 (F): 3.500 0.622 7.048 -1.265 0.123 0.462 RESID 106 (A): -2.904 ----- 0.524 ----- ----- 0.039 RESID 107 (Y): -9.186 -0.479 7.603 2.333 -0.737 -1.348 RESID 108 (I): 0.440 1.075 0.433 -1.068 -1.314 0.228 RESID 109 (T): -2.810 0.646 0.683 -1.680 ----- 1.450 RESID 110 (K): 1.715 0.063 0.390 0.116 1.188 -0.358 RESID 111 (D): 4.396 0.091 -0.769 1.030 0.952 0.391 RESID 112 (L): 1.907 -0.022 0.600 -0.213 -0.527 0.030 RESID 113 (K): 1.326 0.110 0.664 1.513 0.183 0.252 RESID 114 (S): 1.994 ----- ----- -0.125 3.781 0.030 RESID 115 (N): ----- -0.409 -0.712 0.140 -2.163 ----- RESID 116 (H): 0.283 0.365 0.633 -0.827 0.109 0.088 RESID 117 (H): 0.150 0.473 -0.764 0.389 2.322 -0.318 RESID 118 (Y): -4.582 0.168 -1.107 -0.228 2.389 0.731 RESID 119 (C): -1.281 0.901 7.169 -2.401 1.743 0.342 RESID 120 (H): -15.294 0.245 7.816 0.672 2.675 -0.106 RESID 121 (V): -2.364 0.274 0.571 1.161 -0.042 -0.454 RESID 122 (F): -3.103 0.177 0.432 1.243 2.034 0.091 RESID 123 (T): -1.113 0.585 1.574 2.176 -0.013 -0.289 RESID 124 (A): 2.312 -0.104 1.545 0.905 -0.407 0.508 RESID 125 (F): -0.812 -0.173 -0.929 0.776 -1.686 -0.543 RESID 126 (D): -3.111 -0.026 0.607 0.141 -0.286 -0.269 RESID 127 (V): -2.079 -0.250 -0.391 0.591 -0.485 0.043 RESID 128 (N): 0.653 -0.109 0.644 0.445 -0.320 -0.355 RESID 129 (L): 0.567 -0.104 -0.391 0.166 0.949 0.370 RESID 130 (A): -2.064 -0.462 -0.767 0.310 0.827 -1.022 RESID 131 (A): -3.153 -0.250 0.244 1.251 -0.474 -0.752 RESID 132 (E): -0.225 -0.010 0.487 -0.031 0.055 -0.235 RESID 133 (I): 2.336 -0.706 -0.686 1.034 -0.890 0.070 RESID 134 (I): -0.271 0.112 1.307 -1.372 -0.583 -0.326 RESID 135 (L): 3.277 0.309 0.637 -0.292 -0.050 -0.081 RESID 136 (T): 4.665 -0.330 -0.453 -7.724 -0.695 0.086 RESID 137 (L): 1.493 -0.178 -0.069 0.049 0.008 -0.207 RESID 138 (G): 0.297 ----- 1.303 0.346 ----- -0.016 RESID 139 (Q): 0.333 ----- -0.403 0.144 -0.138 -0.052 RESID 140 (A): -0.229 -0.451 -0.203 0.898 -0.588 0.118 RESID 141 (F): -4.382 -0.158 0.698 1.755 0.598 -0.411 RESID 142 (E): 0.721 0.537 0.138 0.569 -0.393 -0.384 RESID 143 (V): -0.621 -0.030 0.930 1.375 0.860 0.585 RESID 144 (A): 0.178 -0.160 2.771 1.544 -0.463 0.818 RESID 145 (Y): 1.494 -0.548 3.260 4.388 -2.623 0.181 DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 120 Average Difference: 0.558 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 121 Average Difference: -0.031 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 2.135 ppm Count: 116 Average Difference: -0.676 +/- 2.034 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 127 Average Difference: -0.164 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 121 Average Difference: -0.152 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 120 Average Difference: 0.062 +/- 0.536 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 122.980 -2.202 RESID 13 (K): C 176.476 176.476 174.559 1.917 RESID 13 (K): CA 58.601 58.601 55.213 3.388 RESID 13 (K): CB 32.820 32.820 33.856 -1.036 RESID 13 (K): H 7.984 7.984 8.373 -0.389 RESID 15 (I): HA 3.820 3.820 4.243 -0.423 RESID 15 (I): C 176.376 176.376 175.926 0.450 RESID 15 (I): CA 63.570 63.570 62.659 0.911 RESID 15 (I): CB 39.380 39.380 37.928 1.452 RESID 16 (A): N 121.364 121.364 120.666 0.698 RESID 16 (A): HA 4.438 4.438 4.421 0.017 RESID 16 (A): C 177.494 177.494 177.397 0.097 RESID 16 (A): CA 52.976 52.976 52.550 0.426 RESID 16 (A): CB 20.333 20.333 19.547 0.786 RESID 16 (A): H 8.081 8.081 7.772 0.309 RESID 17 (Q): N 118.109 118.109 116.687 1.422 RESID 17 (Q): HA 4.573 4.573 4.448 0.125 RESID 17 (Q): C 173.632 173.632 174.601 -0.969 RESID 17 (Q): CA 54.851 54.851 55.238 -0.387 RESID 17 (Q): CB 30.477 30.477 29.697 0.780 RESID 17 (Q): H 7.550 7.550 8.325 -0.775 RESID 18 (S): N 112.384 112.384 113.882 -1.498 RESID 18 (S): HA 4.388 4.388 5.071 -0.683 RESID 18 (S): C 173.780 173.780 172.321 1.459 RESID 18 (S): CA 57.664 57.664 58.137 -0.473 RESID 18 (S): CB 65.164 65.164 64.991 0.173 RESID 18 (S): H 7.666 7.666 8.079 -0.413 RESID 19 (C): N 120.116 120.116 123.453 -3.337 RESID 19 (C): HA 4.330 4.330 4.505 -0.175 RESID 19 (C): C 180.387 180.387 172.971 7.416 RESID 19 (C): CA 58.601 58.601 58.735 -0.134 RESID 19 (C): CB 30.008 30.008 31.321 -1.313 RESID 19 (C): H 8.835 8.835 9.018 -0.183 RESID 20 (D): N 124.416 124.416 122.144 2.272 RESID 20 (D): CA 52.976 52.976 53.002 -0.026 RESID 20 (D): CB 42.195 42.195 44.455 -2.260 RESID 20 (D): H 7.847 7.847 8.001 -0.154 RESID 21 (Y): N 121.296 121.296 119.887 1.409 RESID 21 (Y): HA 4.730 4.730 4.687 0.043 RESID 21 (Y): C 175.793 175.793 174.183 1.610 RESID 21 (Y): CA 57.200 57.200 56.741 0.459 RESID 21 (Y): CB 43.240 43.240 43.405 -0.165 RESID 21 (Y): H 9.070 9.070 8.955 0.115 RESID 22 (K): N 122.820 122.820 124.041 -1.221 RESID 22 (K): HA 5.192 5.192 4.946 0.246 RESID 22 (K): C 175.793 175.793 175.383 0.410 RESID 22 (K): CA 56.258 56.258 56.161 0.097 RESID 22 (K): CB 33.758 33.758 32.752 1.006 RESID 22 (K): H 8.711 8.711 8.832 -0.121 RESID 23 (A): N 123.073 123.073 127.963 -4.890 RESID 23 (A): HA 4.730 4.730 4.508 0.222 RESID 23 (A): C 174.515 174.515 175.712 -1.197 RESID 23 (A): CA 51.570 51.570 50.326 1.244 RESID 23 (A): CB 21.628 21.628 22.569 -0.941 RESID 23 (A): H 8.727 8.727 8.830 -0.103 RESID 24 (A): N 122.486 122.486 126.328 -3.842 RESID 24 (A): HA 5.181 5.181 4.824 0.357 RESID 24 (A): C 176.835 176.835 176.115 0.720 RESID 24 (A): CA 51.570 51.570 51.173 0.397 RESID 24 (A): CB 20.120 20.120 20.073 0.047 RESID 24 (A): H 8.675 8.675 8.646 0.029 RESID 25 (Y): N 122.698 122.698 124.337 -1.639 RESID 25 (Y): HA 5.010 5.010 4.410 0.600 RESID 25 (Y): CA 54.340 54.340 58.494 -4.154 RESID 25 (Y): CB 39.850 39.850 39.308 0.542 RESID 25 (Y): H 8.270 8.270 8.496 -0.226 RESID 26 (L): N 127.997 127.997 128.322 -0.325 RESID 26 (L): HA 3.920 3.920 4.429 -0.509 RESID 26 (L): C 175.983 175.983 176.919 -0.936 RESID 26 (L): CA 56.726 56.726 55.362 1.364 RESID 26 (L): CB 41.070 41.070 43.358 -2.288 RESID 26 (L): H 8.700 8.700 8.692 0.008 RESID 27 (G): N 102.901 102.901 103.255 -0.354 RESID 27 (G): C 176.219 176.219 171.525 4.694 RESID 27 (G): CA 43.601 43.601 45.035 -1.435 RESID 27 (G): H 5.891 5.891 8.042 -2.151 RESID 28 (S): N 111.551 111.551 115.260 -3.709 RESID 28 (S): HA 5.785 5.785 5.507 0.278 RESID 28 (S): CA 56.258 56.258 56.671 -0.413 RESID 28 (S): CB 65.632 65.632 64.987 0.645 RESID 28 (S): H 7.981 7.981 8.400 -0.419 RESID 29 (M): N 119.493 119.493 123.116 -3.623 RESID 29 (M): HA 4.725 4.725 4.778 -0.053 RESID 29 (M): C 174.143 174.143 174.092 0.051 RESID 29 (M): CA 54.036 54.036 54.459 -0.423 RESID 29 (M): CB 37.268 37.268 37.089 0.179 RESID 29 (M): H 8.704 8.704 8.401 0.303 RESID 30 (L): N 128.150 128.150 118.833 9.317 RESID 30 (L): HA 3.785 3.785 5.213 -1.428 RESID 30 (L): C 175.857 175.857 176.276 -0.419 RESID 30 (L): CA 56.250 56.250 54.206 2.044 RESID 30 (L): CB 42.660 42.660 43.597 -0.937 RESID 30 (L): H 8.630 8.630 8.309 0.321 RESID 31 (I): N 127.723 127.723 122.608 5.115 RESID 31 (I): HA 4.190 4.190 4.399 -0.209 RESID 31 (I): C 174.881 174.881 175.014 -0.133 RESID 31 (I): CA 57.660 57.660 59.814 -2.154 RESID 31 (I): CB 37.110 37.110 37.245 -0.135 RESID 31 (I): H 8.560 8.560 8.675 -0.115 RESID 32 (K): HA 4.055 4.055 4.245 -0.190 RESID 32 (K): C 176.272 176.272 176.138 0.134 RESID 32 (K): CA 58.601 58.601 56.835 1.766 RESID 32 (K): CB 32.820 32.820 32.829 -0.009 RESID 33 (E): N 118.638 118.638 115.467 3.171 RESID 33 (E): HA 4.388 4.388 3.881 0.507 RESID 33 (E): C 173.962 173.962 175.005 -1.043 RESID 33 (E): CA 54.851 54.851 56.937 -2.086 RESID 33 (E): CB 30.945 30.945 27.882 3.063 RESID 33 (E): H 7.723 7.723 8.630 -0.907 RESID 34 (L): N 126.535 126.535 120.046 6.489 RESID 34 (L): HA 3.945 3.945 4.442 -0.497 RESID 34 (L): C 176.870 176.870 176.235 0.635 RESID 34 (L): CA 54.850 54.850 54.522 0.328 RESID 34 (L): CB 41.720 41.720 42.885 -1.165 RESID 34 (L): H 8.446 8.446 7.587 0.859 RESID 35 (R): N 128.447 128.447 125.114 3.333 RESID 35 (R): HA 4.555 4.555 4.593 -0.038 RESID 35 (R): C 176.110 176.110 175.489 0.621 RESID 35 (R): CA 54.851 54.851 55.416 -0.565 RESID 35 (R): CB 30.477 30.477 30.793 -0.316 RESID 35 (R): H 8.680 8.680 8.507 0.173 RESID 36 (G): N 107.406 107.406 112.822 -5.416 RESID 36 (G): CA 45.906 45.906 44.546 1.360 RESID 36 (G): H 7.182 7.182 8.134 -0.952 RESID 37 (T): HA 4.060 4.060 4.071 -0.011 RESID 37 (T): C 176.634 176.634 175.394 1.240 RESID 37 (T): CA 65.632 65.632 63.520 2.112 RESID 37 (T): CB 68.445 68.445 68.737 -0.293 RESID 38 (E): N 122.251 122.251 121.184 1.067 RESID 38 (E): HA 4.126 4.126 4.003 0.123 RESID 38 (E): C 179.981 179.981 178.088 1.893 RESID 38 (E): CA 60.008 60.008 59.349 0.659 RESID 38 (E): CB 29.539 29.539 28.752 0.787 RESID 38 (E): H 8.450 8.450 8.641 -0.191 RESID 39 (S): N 115.966 115.966 113.269 2.697 RESID 39 (S): C 175.991 175.991 176.323 -0.332 RESID 39 (S): CA 62.820 62.820 61.997 0.823 RESID 39 (S): H 7.522 7.522 7.657 -0.135 RESID 40 (T): HA 4.049 4.049 3.900 0.149 RESID 40 (T): C 175.972 175.972 177.129 -1.157 RESID 40 (T): CA 66.101 66.101 65.061 1.040 RESID 40 (T): CB 67.976 67.976 68.254 -0.278 RESID 41 (Q): N 120.354 120.354 118.722 1.632 RESID 41 (Q): HA 3.759 3.759 4.230 -0.471 RESID 41 (Q): C 178.483 178.483 178.245 0.238 RESID 41 (Q): CA 60.476 60.476 58.123 2.353 RESID 41 (Q): CB 28.133 28.133 28.108 0.025 RESID 41 (Q): H 8.271 8.271 8.235 0.036 RESID 42 (D): N 120.757 120.757 122.058 -1.301 RESID 42 (D): HA 4.359 4.359 4.370 -0.011 RESID 42 (D): C 177.480 177.480 177.756 -0.276 RESID 42 (D): CA 57.664 57.664 57.420 0.244 RESID 42 (D): CB 42.195 42.195 40.743 1.452 RESID 42 (D): H 7.954 7.954 8.201 -0.247 RESID 43 (A): N 120.587 120.587 121.896 -1.309 RESID 43 (A): HA 3.990 3.990 4.197 -0.207 RESID 43 (A): C 179.767 179.767 179.221 0.546 RESID 43 (A): CA 55.320 55.320 55.385 -0.065 RESID 43 (A): CB 19.230 19.230 18.319 0.911 RESID 43 (A): H 7.842 7.842 8.407 -0.565 RESID 44 (C): N 115.428 115.428 117.527 -2.099 RESID 44 (C): HA 3.895 3.895 3.950 -0.055 RESID 44 (C): C 176.076 176.076 176.556 -0.480 RESID 44 (C): CA 64.695 64.695 63.094 1.601 RESID 44 (C): CB 27.664 27.664 27.624 0.040 RESID 44 (C): H 7.900 7.900 8.038 -0.138 RESID 45 (A): N 120.487 120.487 123.230 -2.743 RESID 45 (A): HA 4.000 4.000 3.957 0.043 RESID 45 (A): C 173.506 173.506 178.527 -5.021 RESID 45 (A): CA 55.320 55.320 55.118 0.202 RESID 45 (A): CB 17.940 17.940 18.038 -0.098 RESID 45 (A): H 7.250 7.250 8.282 -1.032 RESID 46 (K): N 119.267 119.267 119.685 -0.418 RESID 46 (K): HA 3.947 3.947 3.873 0.074 RESID 46 (K): C 179.561 179.561 178.802 0.759 RESID 46 (K): H 8.102 8.102 8.082 0.020 RESID 47 (M): N 118.009 118.009 118.027 -0.018 RESID 47 (M): HA 4.214 4.214 4.111 0.103 RESID 47 (M): C 179.526 179.526 178.058 1.468 RESID 47 (M): CA 57.195 57.195 59.036 -1.841 RESID 47 (M): CB 30.945 30.945 32.704 -1.759 RESID 47 (M): H 8.585 8.585 8.502 0.083 RESID 48 (R): N 119.962 119.962 119.893 0.069 RESID 48 (R): HA 3.856 3.856 3.956 -0.100 RESID 48 (R): C 178.875 178.875 178.350 0.525 RESID 48 (R): CA 60.945 60.945 59.440 1.505 RESID 48 (R): CB 30.477 30.477 29.790 0.687 RESID 48 (R): H 8.190 8.190 8.360 -0.170 RESID 49 (A): N 120.640 120.640 121.581 -0.941 RESID 49 (A): HA 3.743 3.743 4.130 -0.387 RESID 49 (A): C 180.169 180.169 179.719 0.450 RESID 49 (A): CA 54.851 54.851 54.778 0.073 RESID 49 (A): CB 17.821 17.821 18.456 -0.635 RESID 49 (A): H 7.671 7.671 8.422 -0.751 RESID 50 (N): N 116.063 116.063 117.666 -1.603 RESID 50 (N): HA 4.474 4.474 4.441 0.033 RESID 50 (N): C 177.084 177.084 177.264 -0.180 RESID 50 (N): CA 55.789 55.789 55.441 0.348 RESID 50 (N): CB 38.914 38.914 37.968 0.946 RESID 50 (N): H 7.893 7.893 8.092 -0.199 RESID 51 (C): N 116.884 116.884 118.765 -1.881 RESID 51 (C): HA 4.306 4.306 4.073 0.233 RESID 51 (C): C 175.002 175.002 176.773 -1.771 RESID 51 (C): CA 61.414 61.414 63.302 -1.888 RESID 51 (C): CB 27.664 27.664 27.939 -0.275 RESID 51 (C): H 7.770 7.770 8.424 -0.654 RESID 52 (Q): N 117.831 117.831 117.931 -0.100 RESID 52 (Q): HA 4.228 4.228 4.022 0.206 RESID 52 (Q): CA 56.726 56.726 58.095 -1.369 RESID 52 (Q): CB 29.070 29.070 28.302 0.768 RESID 52 (Q): H 7.796 7.796 7.988 -0.192 RESID 53 (K): N 118.841 118.841 119.307 -0.466 RESID 53 (K): CA 57.195 57.195 57.917 -0.722 RESID 53 (K): CB 33.289 33.289 32.987 0.302 RESID 53 (K): H 7.686 7.686 7.656 0.030 RESID 55 (T): HA 4.304 4.304 4.285 0.019 RESID 55 (T): CA 63.757 63.757 63.709 0.048 RESID 55 (T): CB 68.914 68.914 68.925 -0.011 RESID 56 (E): N 120.861 120.861 120.977 -0.116 RESID 56 (E): HA 4.147 4.147 4.201 -0.054 RESID 56 (E): C 177.656 177.656 178.607 -0.951 RESID 56 (E): CA 58.133 58.133 59.099 -0.966 RESID 56 (E): CB 30.008 30.008 28.237 1.771 RESID 56 (E): H 8.311 8.311 8.782 -0.471 RESID 57 (Q): N 118.397 118.397 119.640 -1.243 RESID 57 (Q): HA 4.142 4.142 4.260 -0.118 RESID 57 (Q): C 177.275 177.275 177.521 -0.246 RESID 57 (Q): CA 57.664 57.664 57.580 0.084 RESID 57 (Q): CB 29.070 29.070 28.406 0.664 RESID 57 (Q): H 7.899 7.899 7.666 0.233 RESID 58 (M): N 118.897 118.897 117.446 1.451 RESID 58 (M): HA 4.350 4.350 4.368 -0.018 RESID 58 (M): C 177.172 177.172 176.950 0.222 RESID 58 (M): CA 56.726 56.726 56.533 0.193 RESID 58 (M): CB 32.196 32.196 32.637 -0.441 RESID 58 (M): H 8.036 8.036 7.478 0.558 RESID 59 (K): N 119.779 119.779 118.172 1.607 RESID 59 (K): HA 4.231 4.231 4.406 -0.175 RESID 59 (K): C 176.676 176.676 176.667 0.009 RESID 59 (K): CA 57.195 57.195 57.008 0.187 RESID 59 (K): CB 32.820 32.820 31.853 0.967 RESID 59 (K): H 7.901 7.901 7.450 0.451 RESID 60 (K): N 119.993 119.993 119.550 0.443 RESID 60 (K): HA 4.335 4.335 4.350 -0.015 RESID 60 (K): C 176.336 176.336 175.517 0.819 RESID 60 (K): CA 56.258 56.258 56.135 0.123 RESID 60 (K): CB 32.820 32.820 33.783 -0.963 RESID 60 (K): H 7.877 7.877 7.793 0.084 RESID 61 (V): N 122.649 122.649 121.503 1.146 RESID 61 (V): HA 4.380 4.380 4.493 -0.113 RESID 61 (V): C 174.210 174.210 174.179 0.031 RESID 61 (V): CA 60.000 60.000 58.477 1.524 RESID 61 (V): CB 32.350 32.350 32.029 0.321 RESID 61 (V): H 7.708 7.708 7.526 0.182 RESID 62 (P): HA 4.663 4.663 4.683 -0.020 RESID 62 (P): C 176.656 176.656 176.306 0.350 RESID 62 (P): CA 62.820 62.820 62.211 0.609 RESID 62 (P): CB 31.883 31.883 33.309 -1.426 RESID 63 (T): N 117.155 117.155 114.836 2.319 RESID 63 (T): HA 4.830 4.830 4.504 0.326 RESID 63 (T): C 174.682 174.682 173.418 1.264 RESID 63 (T): CA 62.820 62.820 63.016 -0.196 RESID 63 (T): CB 69.382 69.382 69.508 -0.126 RESID 63 (T): H 8.303 8.303 8.310 -0.007 RESID 64 (I): N 121.004 121.004 127.503 -6.499 RESID 64 (I): CA 58.600 58.600 58.383 0.217 RESID 64 (I): CB 42.690 42.690 41.038 1.652 RESID 64 (I): H 9.348 9.348 9.080 0.268 RESID 65 (I): HA 4.740 4.740 4.159 0.581 RESID 65 (I): C 175.378 175.378 174.956 0.422 RESID 65 (I): CA 60.080 60.080 61.144 -1.064 RESID 65 (I): CB 38.750 38.750 37.065 1.685 RESID 66 (L): N 110.343 110.343 130.015 -19.672 RESID 66 (L): HA 4.850 4.850 4.806 0.044 RESID 66 (L): C 174.982 174.982 175.920 -0.938 RESID 66 (L): CA 53.910 53.910 54.314 -0.404 RESID 66 (L): CB 44.230 44.230 42.392 1.838 RESID 66 (L): H 9.610 9.610 9.239 0.371 RESID 67 (S): N 120.990 120.990 120.249 0.741 RESID 67 (S): HA 5.405 5.405 5.069 0.336 RESID 67 (S): C 174.405 174.405 173.174 1.231 RESID 67 (S): CA 57.195 57.195 56.941 0.254 RESID 67 (S): CB 64.695 64.695 64.064 0.631 RESID 67 (S): H 9.260 9.260 8.914 0.346 RESID 68 (V): N 128.176 128.176 126.254 1.922 RESID 68 (V): HA 4.493 4.493 4.358 0.135 RESID 68 (V): C 173.891 173.891 173.151 0.740 RESID 68 (V): CA 62.350 62.350 60.389 1.961 RESID 68 (V): CB 33.750 33.750 33.418 0.332 RESID 68 (V): H 9.225 9.225 9.053 0.172 RESID 69 (S): N 121.697 121.697 123.751 -2.054 RESID 69 (S): HA 4.837 4.837 5.028 -0.191 RESID 69 (S): C 173.188 173.188 174.737 -1.549 RESID 69 (S): CA 57.195 57.195 55.974 1.221 RESID 69 (S): CB 67.976 67.976 66.474 1.502 RESID 69 (S): H 8.869 8.869 8.843 0.026 RESID 70 (A): N 118.689 118.689 123.888 -5.199 RESID 70 (A): HA 4.150 4.150 4.270 -0.120 RESID 70 (A): C 176.714 176.714 177.395 -0.681 RESID 70 (A): CA 53.910 53.910 54.118 -0.208 RESID 70 (A): CB 18.600 18.600 18.774 -0.174 RESID 70 (A): H 8.810 8.810 8.776 0.034 RESID 71 (K): N 112.633 112.633 116.618 -3.985 RESID 71 (K): HA 4.275 4.275 4.307 -0.032 RESID 71 (K): C 177.033 177.033 175.519 1.514 RESID 71 (K): CA 57.195 57.195 55.223 1.972 RESID 71 (K): CB 33.289 33.289 33.021 0.268 RESID 71 (K): H 7.830 7.830 7.584 0.246 RESID 72 (G): N 108.432 108.432 106.408 2.024 RESID 72 (G): CA 45.476 45.476 44.852 0.624 RESID 72 (G): H 7.685 7.685 7.573 0.112 RESID 73 (V): N 120.414 120.414 115.862 4.552 RESID 73 (V): HA 5.000 5.000 5.179 -0.179 RESID 73 (V): CA 60.470 60.470 59.275 1.195 RESID 73 (V): CB 35.630 35.630 35.032 0.598 RESID 73 (V): H 8.620 8.620 7.988 0.632 RESID 74 (K): N 125.257 125.257 123.718 1.539 RESID 74 (K): HA 5.016 5.016 4.263 0.753 RESID 74 (K): CA 54.383 54.383 53.693 0.690 RESID 74 (K): CB 36.570 36.570 35.898 0.672 RESID 74 (K): H 8.783 8.783 8.471 0.312 RESID 75 (F): N 119.414 119.414 117.317 2.097 RESID 75 (F): HA 5.700 5.700 5.597 0.103 RESID 75 (F): CA 53.920 53.920 56.328 -2.408 RESID 75 (F): CB 40.610 40.610 42.021 -1.411 RESID 75 (F): H 8.432 8.432 9.077 -0.645 RESID 76 (I): N 121.430 121.430 119.986 1.444 RESID 76 (I): HA 4.840 4.840 4.571 0.269 RESID 76 (I): C 175.249 175.249 174.259 0.990 RESID 76 (I): CA 59.070 59.070 59.969 -0.899 RESID 76 (I): CB 41.220 41.220 42.274 -1.054 RESID 76 (I): H 8.960 8.960 8.646 0.314 RESID 77 (D): N 125.744 125.744 124.035 1.709 RESID 77 (D): HA 4.563 4.563 4.913 -0.350 RESID 77 (D): C 177.569 177.569 176.221 1.348 RESID 77 (D): CA 55.789 55.789 53.903 1.886 RESID 77 (D): CB 43.601 43.601 42.483 1.118 RESID 77 (D): H 8.750 8.750 8.470 0.280 RESID 78 (A): N 128.632 128.632 128.644 -0.012 RESID 78 (A): HA 3.970 3.970 4.229 -0.259 RESID 78 (A): C 178.052 178.052 178.307 -0.255 RESID 78 (A): CA 54.830 54.830 54.054 0.776 RESID 78 (A): CB 18.793 18.793 18.829 -0.037 RESID 78 (A): H 8.700 8.700 8.378 0.322 RESID 79 (T): N 113.087 113.087 114.001 -0.914 RESID 79 (T): HA 4.194 4.194 4.110 0.084 RESID 79 (T): C 175.587 175.587 175.477 0.110 RESID 79 (T): CA 64.695 64.695 65.361 -0.666 RESID 79 (T): CB 69.382 69.382 69.103 0.279 RESID 79 (T): H 8.779 8.779 8.233 0.546 RESID 80 (N): N 118.434 118.434 116.083 2.351 RESID 80 (N): HA 4.737 4.737 4.894 -0.157 RESID 80 (N): CA 53.445 53.445 52.561 0.884 RESID 80 (N): CB 39.383 39.383 38.879 0.504 RESID 80 (N): H 8.584 8.584 7.978 0.606 RESID 81 (K): N 112.429 112.429 117.914 -5.485 RESID 81 (K): C 174.909 174.909 174.939 -0.030 RESID 81 (K): CA 57.664 57.664 57.442 0.222 RESID 81 (K): CB 28.602 28.602 30.165 -1.563 RESID 81 (K): H 7.966 7.966 8.038 -0.072 RESID 82 (N): N 116.806 116.806 116.367 0.439 RESID 82 (N): HA 4.590 4.590 4.764 -0.174 RESID 82 (N): C 174.999 174.999 175.109 -0.110 RESID 82 (N): CA 52.976 52.976 52.489 0.487 RESID 82 (N): CB 38.445 38.445 40.037 -1.592 RESID 82 (N): H 8.455 8.455 7.600 0.855 RESID 83 (I): N 122.447 122.447 121.673 0.774 RESID 83 (I): HA 4.030 4.030 3.886 0.144 RESID 83 (I): C 176.572 176.572 175.340 1.232 RESID 83 (I): CA 62.350 62.350 62.452 -0.102 RESID 83 (I): CB 37.970 37.970 37.901 0.069 RESID 83 (I): H 8.650 8.650 8.635 0.015 RESID 84 (I): N 129.339 129.339 124.395 4.944 RESID 84 (I): HA 3.920 3.920 4.284 -0.364 RESID 84 (I): C 175.873 175.873 175.456 0.417 RESID 84 (I): CA 62.810 62.810 61.443 1.367 RESID 84 (I): CB 38.840 38.840 40.298 -1.458 RESID 84 (I): H 8.930 8.930 8.892 0.038 RESID 85 (A): N 118.867 118.867 118.179 0.688 RESID 85 (A): C 174.100 174.100 174.498 -0.398 RESID 85 (A): CA 51.570 51.570 51.989 -0.419 RESID 85 (A): H 7.048 7.048 8.065 -1.017 RESID 87 (H): HA 5.154 5.154 4.885 0.269 RESID 87 (H): C 174.986 174.986 173.928 1.058 RESID 87 (H): CB 34.350 34.350 31.731 2.619 RESID 88 (E): N 125.372 125.372 120.176 5.196 RESID 88 (E): HA 4.521 4.521 4.346 0.175 RESID 88 (E): C 179.047 179.047 178.351 0.696 RESID 88 (E): CA 56.726 56.726 57.230 -0.504 RESID 88 (E): CB 30.477 30.477 30.258 0.219 RESID 88 (E): H 9.106 9.106 8.917 0.189 RESID 89 (I): N 124.132 124.132 126.988 -2.856 RESID 89 (I): HA 4.019 4.019 3.898 0.121 RESID 89 (I): C 176.095 176.095 177.542 -1.447 RESID 89 (I): CA 62.351 62.351 64.500 -2.149 RESID 89 (I): CB 38.914 38.914 38.335 0.579 RESID 89 (I): H 8.055 8.055 8.975 -0.920 RESID 90 (R): N 116.949 116.949 117.038 -0.089 RESID 90 (R): HA 4.338 4.338 4.103 0.235 RESID 90 (R): C 176.578 176.578 176.630 -0.052 RESID 90 (R): CA 57.664 57.664 57.867 -0.203 RESID 90 (R): CB 29.070 29.070 29.773 -0.703 RESID 90 (R): H 8.045 8.045 8.010 0.035 RESID 91 (N): N 116.320 116.320 116.666 -0.346 RESID 91 (N): HA 5.153 5.153 4.767 0.386 RESID 91 (N): C 174.595 174.595 176.002 -1.407 RESID 91 (N): CA 52.508 52.508 54.362 -1.854 RESID 91 (N): CB 39.852 39.852 39.989 -0.137 RESID 91 (N): H 8.067 8.067 8.011 0.056 RESID 92 (I): N 122.441 122.441 121.792 0.649 RESID 92 (I): HA 5.073 5.073 4.071 1.002 RESID 92 (I): C 175.229 175.229 176.213 -0.984 RESID 92 (I): CA 61.880 61.880 63.083 -1.203 RESID 92 (I): CB 39.850 39.850 38.076 1.774 RESID 92 (I): H 7.483 7.483 7.996 -0.513 RESID 93 (S): N 120.329 120.329 123.781 -3.452 RESID 93 (S): HA 4.684 4.684 4.353 0.331 RESID 93 (S): C 180.744 180.744 174.377 6.367 RESID 93 (S): CA 57.664 57.664 60.732 -3.068 RESID 93 (S): CB 66.570 66.570 64.054 2.516 RESID 93 (S): H 9.545 9.545 8.463 1.082 RESID 94 (C): N 110.900 110.900 115.077 -4.177 RESID 94 (C): HA 3.812 3.812 4.452 -0.640 RESID 94 (C): C 173.973 173.973 172.868 1.105 RESID 94 (C): CA 59.539 59.539 57.785 1.754 RESID 94 (C): CB 26.258 26.258 31.174 -4.916 RESID 94 (C): H 8.858 8.858 7.787 1.071 RESID 95 (A): N 121.379 121.379 122.477 -1.098 RESID 95 (A): HA 4.430 4.430 4.625 -0.196 RESID 95 (A): C 178.098 178.098 175.255 2.843 RESID 95 (A): CA 52.650 52.650 51.526 1.123 RESID 95 (A): CB 19.300 19.300 21.020 -1.720 RESID 95 (A): H 8.360 8.360 8.321 0.039 RESID 96 (A): N 122.576 122.576 124.989 -2.413 RESID 96 (A): HA 4.680 4.680 4.642 0.038 RESID 96 (A): C 175.716 175.716 174.935 0.781 RESID 96 (A): CA 52.440 52.440 51.325 1.115 RESID 96 (A): CB 22.700 22.700 21.947 0.753 RESID 96 (A): H 9.080 9.080 8.511 0.569 RESID 97 (Q): N 116.903 116.903 119.639 -2.736 RESID 97 (Q): HA 4.930 4.930 4.605 0.325 RESID 97 (Q): C 175.270 175.270 173.704 1.566 RESID 97 (Q): CA 54.851 54.851 53.425 1.425 RESID 97 (Q): CB 33.758 33.758 31.973 1.785 RESID 97 (Q): H 8.369 8.369 8.191 0.178 RESID 98 (D): N 124.971 124.971 121.375 3.596 RESID 98 (D): C 175.217 175.217 176.269 -1.052 RESID 98 (D): CA 52.039 52.039 51.631 0.408 RESID 98 (D): CB 42.195 42.195 41.626 0.569 RESID 98 (D): H 8.395 8.395 8.366 0.029 RESID 99 (P): HA 4.234 4.234 4.384 -0.150 RESID 99 (P): C 178.433 178.433 177.831 0.602 RESID 99 (P): CA 64.695 64.695 64.804 -0.109 RESID 99 (P): CB 32.352 32.352 31.974 0.378 RESID 100 (E): N 116.223 116.223 118.724 -2.501 RESID 100 (E): HA 4.220 4.220 4.108 0.112 RESID 100 (E): C 176.678 176.678 176.008 0.670 RESID 100 (E): CA 56.726 56.726 58.500 -1.774 RESID 100 (E): CB 30.945 30.945 28.591 2.354 RESID 100 (E): H 8.643 8.643 8.706 -0.063 RESID 101 (D): N 119.053 119.053 119.031 0.022 RESID 101 (D): HA 4.543 4.543 4.906 -0.363 RESID 101 (D): C 174.771 174.771 176.477 -1.706 RESID 101 (D): CA 53.914 53.914 52.883 1.031 RESID 101 (D): CB 40.789 40.789 39.886 0.903 RESID 101 (D): H 7.597 7.597 8.189 -0.592 RESID 102 (L): N 123.986 123.986 119.782 4.204 RESID 102 (L): HA 4.390 4.390 4.197 0.193 RESID 102 (L): C 177.141 177.141 178.057 -0.916 RESID 102 (L): CA 57.660 57.660 57.436 0.224 RESID 102 (L): CB 42.660 42.660 41.636 1.024 RESID 102 (L): H 8.534 8.534 7.790 0.744 RESID 103 (S): N 112.339 112.339 111.022 1.317 RESID 103 (S): HA 4.290 4.290 4.189 0.101 RESID 103 (S): C 174.106 174.106 175.140 -1.034 RESID 103 (S): CA 60.945 60.945 60.091 0.854 RESID 103 (S): CB 63.757 63.757 63.372 0.385 RESID 103 (S): H 7.867 7.867 8.000 -0.133 RESID 104 (T): N 123.070 123.070 118.508 4.562 RESID 104 (T): HA 5.373 5.373 4.851 0.522 RESID 104 (T): C 180.693 180.693 172.566 8.127 RESID 104 (T): CA 63.289 63.289 62.009 1.280 RESID 104 (T): CB 69.382 69.382 70.273 -0.891 RESID 104 (T): H 8.830 8.830 7.944 0.886 RESID 105 (F): N 122.582 122.582 126.036 -3.454 RESID 105 (F): HA 5.470 5.470 4.973 0.497 RESID 105 (F): C 179.211 179.211 172.070 7.141 RESID 105 (F): CA 55.320 55.320 55.358 -0.038 RESID 105 (F): CB 41.790 41.790 42.337 -0.547 RESID 105 (F): H 9.170 9.170 8.761 0.409 RESID 106 (A): N 119.567 119.567 125.873 -6.306 RESID 106 (A): C 175.603 175.603 175.411 0.192 RESID 106 (A): H 8.770 8.770 8.961 -0.191 RESID 107 (Y): N 109.933 109.933 119.321 -9.388 RESID 107 (Y): HA 4.920 4.920 5.276 -0.356 RESID 107 (Y): C 180.426 180.426 173.437 6.989 RESID 107 (Y): CA 57.080 57.080 54.598 2.482 RESID 107 (Y): CB 40.789 40.789 41.286 -0.497 RESID 107 (Y): H 7.950 7.950 8.047 -0.097 RESID 108 (I): N 120.613 120.613 120.498 0.115 RESID 108 (I): HA 5.370 5.370 4.453 0.917 RESID 108 (I): C 176.212 176.212 176.084 0.128 RESID 108 (I): CA 59.540 59.540 60.990 -1.450 RESID 108 (I): CB 39.380 39.380 38.175 1.205 RESID 108 (I): H 8.869 8.869 8.252 0.617 RESID 109 (T): N 116.505 116.505 117.895 -1.390 RESID 109 (T): HA 5.669 5.669 4.776 0.893 RESID 109 (T): C 173.505 173.505 173.259 0.246 RESID 109 (T): CA 59.070 59.070 60.349 -1.279 RESID 109 (T): H 9.489 9.489 8.265 1.224 RESID 110 (K): N 122.960 122.960 121.042 1.918 RESID 110 (K): HA 4.460 4.460 4.299 0.161 RESID 110 (K): C 175.937 175.937 175.593 0.344 RESID 110 (K): CA 55.789 55.789 55.766 0.023 RESID 110 (K): CB 34.227 34.227 32.934 1.293 RESID 110 (K): H 7.831 7.831 8.251 -0.420 RESID 111 (D): N 127.409 127.409 122.842 4.567 RESID 111 (D): HA 4.781 4.781 4.868 -0.087 RESID 111 (D): C 176.396 176.396 177.748 -1.352 RESID 111 (D): CA 53.914 53.914 53.175 0.739 RESID 111 (D): CB 43.133 43.133 42.761 0.372 RESID 111 (D): H 8.769 8.769 8.420 0.349 RESID 112 (L): N 125.913 125.913 120.570 5.343 RESID 112 (L): HA 4.150 4.150 4.160 -0.010 RESID 112 (L): C 178.553 178.553 178.280 0.273 RESID 112 (L): CA 57.190 57.190 57.537 -0.347 RESID 112 (L): CB 41.790 41.790 41.717 0.074 RESID 112 (L): H 8.593 8.593 8.852 -0.259 RESID 113 (K): N 117.189 117.189 116.393 0.796 RESID 113 (K): HA 4.262 4.262 4.364 -0.102 RESID 113 (K): C 177.180 177.180 176.325 0.855 RESID 113 (K): CA 58.133 58.133 56.184 1.949 RESID 113 (K): CB 32.820 32.820 33.559 -0.739 RESID 113 (K): H 8.207 8.207 7.865 0.342 RESID 114 (S): N 112.492 112.492 112.473 0.019 RESID 114 (S): CA 58.601 58.601 58.798 -0.197 RESID 114 (S): CB 65.164 65.164 61.414 3.750 RESID 114 (S): H 7.755 7.755 8.119 -0.364 RESID 115 (N): HA 4.389 4.389 4.665 -0.276 RESID 115 (N): C 174.203 174.203 175.462 -1.259 RESID 115 (N): CA 54.383 54.383 54.328 0.055 RESID 115 (N): CB 37.977 37.977 39.605 -1.628 RESID 116 (H): N 116.822 116.822 116.181 0.641 RESID 116 (H): HA 4.930 4.930 4.580 0.350 RESID 116 (H): C 173.898 173.898 173.124 0.774 RESID 116 (H): CA 54.910 54.910 54.630 0.279 RESID 116 (H): CB 32.650 32.650 32.237 0.413 RESID 116 (H): H 7.690 7.690 7.924 -0.234 RESID 117 (H): N 118.253 118.253 120.275 -2.022 RESID 117 (H): HA 5.320 5.320 4.089 1.231 RESID 117 (H): C 173.695 173.695 174.093 -0.398 RESID 117 (H): CA 56.350 56.350 56.820 -0.470 RESID 117 (H): CB 32.350 32.350 29.099 3.251 RESID 117 (H): H 8.340 8.340 8.793 -0.453 RESID 118 (Y): N 118.301 118.301 119.738 -1.437 RESID 118 (Y): HA 5.010 5.010 5.353 -0.343 RESID 118 (Y): C 173.530 173.530 173.628 -0.098 RESID 118 (Y): CA 56.730 56.730 53.845 2.885 RESID 118 (Y): CB 43.240 43.240 40.614 2.626 RESID 118 (Y): H 9.080 9.080 7.949 1.131 RESID 119 (C): N 121.015 121.015 117.648 3.367 RESID 119 (C): HA 5.063 5.063 4.921 0.142 RESID 119 (C): C 180.664 180.664 173.674 6.990 RESID 119 (C): CA 56.726 56.726 55.693 1.033 RESID 119 (C): CB 29.539 29.539 30.928 -1.389 RESID 119 (C): H 9.120 9.120 8.668 0.452 RESID 120 (H): N 110.134 110.134 120.298 -10.164 RESID 120 (H): HA 4.699 4.699 4.907 -0.208 RESID 120 (H): C 180.776 180.776 173.615 7.161 RESID 120 (H): CA 55.320 55.320 54.101 1.219 RESID 120 (H): CB 32.352 32.352 30.799 1.553 RESID 120 (H): H 8.482 8.482 8.345 0.137 RESID 121 (V): N 120.855 120.855 124.914 -4.059 RESID 121 (V): HA 4.350 4.350 3.921 0.429 RESID 121 (V): C 173.419 173.419 173.151 0.268 RESID 121 (V): CA 61.410 61.410 59.529 1.881 RESID 121 (V): CB 33.280 33.280 32.847 0.432 RESID 121 (V): H 7.929 7.929 8.656 -0.727 RESID 122 (F): N 124.384 124.384 128.215 -3.831 RESID 122 (F): HA 5.420 5.420 5.086 0.334 RESID 122 (F): C 174.876 174.876 174.855 0.021 RESID 122 (F): CA 55.320 55.320 54.120 1.200 RESID 122 (F): CB 44.540 44.540 42.296 2.244 RESID 122 (F): H 8.910 8.910 8.675 0.235 RESID 123 (T): N 112.451 112.451 114.411 -1.960 RESID 123 (T): HA 5.147 5.147 4.431 0.716 RESID 123 (T): C 174.096 174.096 173.125 0.971 RESID 123 (T): CA 61.843 61.843 60.551 1.292 RESID 123 (T): CB 71.218 71.218 69.582 1.636 RESID 123 (T): H 8.668 8.668 9.008 -0.340 RESID 124 (A): N 128.922 128.922 127.552 1.370 RESID 124 (A): HA 4.720 4.720 4.396 0.324 RESID 124 (A): C 177.168 177.168 176.397 0.771 RESID 124 (A): CA 50.890 50.890 50.527 0.363 RESID 124 (A): CB 21.100 21.100 20.973 0.127 RESID 124 (A): H 9.180 9.180 7.930 1.250 RESID 125 (F): N 115.427 115.427 117.923 -2.496 RESID 125 (F): HA 4.290 4.290 4.404 -0.114 RESID 125 (F): C 174.703 174.703 175.536 -0.833 RESID 125 (F): CA 60.470 60.470 58.518 1.952 RESID 125 (F): CB 38.060 38.060 38.931 -0.871 RESID 125 (F): H 8.560 8.560 7.460 1.100 RESID 126 (D): N 115.745 115.745 121.515 -5.770 RESID 126 (D): HA 4.843 4.843 4.922 -0.079 RESID 126 (D): C 176.532 176.532 176.039 0.493 RESID 126 (D): CA 53.445 53.445 53.089 0.356 RESID 126 (D): CB 44.070 44.070 41.519 2.551 RESID 126 (D): H 7.417 7.417 7.433 -0.016 RESID 127 (V): N 121.923 121.923 124.800 -2.877 RESID 127 (V): HA 3.590 3.590 3.534 0.056 RESID 127 (V): C 176.863 176.863 177.200 -0.337 RESID 127 (V): CA 65.630 65.630 67.203 -1.573 RESID 127 (V): CB 31.830 31.830 31.877 -0.047 RESID 127 (V): H 8.508 8.508 8.428 0.080 RESID 128 (N): N 118.851 118.851 117.732 1.119 RESID 128 (N): HA 4.476 4.476 4.337 0.139 RESID 128 (N): C 178.251 178.251 177.501 0.750 RESID 128 (N): CA 56.258 56.258 56.152 0.106 RESID 128 (N): CB 37.977 37.977 38.126 -0.149 RESID 128 (N): H 8.207 8.207 8.543 -0.336 RESID 129 (L): N 122.549 122.549 120.522 2.027 RESID 129 (L): HA 4.210 4.210 3.593 0.617 RESID 129 (L): C 178.003 178.003 178.484 -0.481 RESID 129 (L): CA 57.190 57.190 57.165 0.025 RESID 129 (L): CB 41.790 41.790 41.537 0.253 RESID 129 (L): H 8.223 8.223 7.854 0.369 RESID 130 (A): N 120.036 120.036 121.550 -1.514 RESID 130 (A): HA 3.310 3.310 3.706 -0.396 RESID 130 (A): C 178.172 178.172 179.043 -0.871 RESID 130 (A): CA 55.780 55.780 55.255 0.525 RESID 130 (A): CB 19.070 19.070 17.889 1.181 RESID 130 (A): H 7.360 7.360 8.342 -0.982 RESID 131 (A): N 116.989 116.989 119.188 -2.199 RESID 131 (A): HA 3.710 3.710 3.841 -0.131 RESID 131 (A): C 180.163 180.163 179.538 0.625 RESID 131 (A): CA 55.780 55.780 55.037 0.743 RESID 131 (A): CB 17.830 17.830 18.010 -0.180 RESID 131 (A): H 7.360 7.360 8.254 -0.894 RESID 132 (E): N 119.462 119.462 119.240 0.222 RESID 132 (E): HA 3.888 3.888 4.083 -0.195 RESID 132 (E): C 179.243 179.243 178.823 0.420 RESID 132 (E): CA 59.539 59.539 58.787 0.752 RESID 132 (E): CB 29.539 29.539 29.605 -0.066 RESID 132 (E): H 7.673 7.673 7.876 -0.203 RESID 133 (I): N 123.218 123.218 121.016 2.202 RESID 133 (I): HA 2.780 2.780 3.625 -0.845 RESID 133 (I): C 177.421 177.421 178.196 -0.775 RESID 133 (I): CA 66.490 66.490 65.359 1.131 RESID 133 (I): CB 36.650 36.650 37.470 -0.820 RESID 133 (I): H 8.154 8.154 8.192 -0.038 RESID 134 (I): N 118.244 118.244 119.750 -1.506 RESID 134 (I): HA 3.540 3.540 3.442 0.098 RESID 134 (I): C 179.385 179.385 177.799 1.586 RESID 134 (I): CA 63.280 63.280 64.615 -1.335 RESID 134 (I): CB 36.100 36.100 36.975 -0.875 RESID 134 (I): H 7.376 7.376 8.107 -0.731 RESID 135 (L): N 123.061 123.061 120.603 2.458 RESID 135 (L): HA 4.190 4.190 3.765 0.425 RESID 135 (L): C 179.858 179.858 178.944 0.914 RESID 135 (L): CA 58.190 58.190 58.541 -0.351 RESID 135 (L): CB 41.860 41.860 41.819 0.041 RESID 135 (L): H 8.036 8.036 8.038 -0.002 RESID 136 (T): N 119.647 119.647 114.492 5.155 RESID 136 (T): HA 3.725 3.725 3.998 -0.273 RESID 136 (T): C 176.088 176.088 176.965 -0.877 RESID 136 (T): CA 58.601 58.601 66.359 -7.758 RESID 136 (T): CB 67.976 67.976 68.777 -0.801 RESID 136 (T): H 8.508 8.508 8.215 0.293 RESID 137 (L): N 123.182 123.182 121.248 1.934 RESID 137 (L): HA 3.740 3.740 3.826 -0.086 RESID 137 (L): C 178.341 178.341 178.831 -0.490 RESID 137 (L): CA 58.260 58.260 57.833 0.427 RESID 137 (L): CB 41.550 41.550 41.507 0.043 RESID 137 (L): H 8.520 8.520 8.283 0.237 RESID 138 (G): N 105.266 105.266 105.498 -0.232 RESID 138 (G): C 176.973 176.973 176.085 0.888 RESID 138 (G): CA 47.351 47.351 47.013 0.338 RESID 138 (G): H 7.858 7.858 8.127 -0.269 RESID 139 (Q): N 123.485 123.485 122.409 1.076 RESID 139 (Q): C 177.891 177.891 178.269 -0.378 RESID 139 (Q): CA 58.601 58.601 58.874 -0.273 RESID 139 (Q): CB 28.133 28.133 28.619 -0.486 RESID 139 (Q): H 8.195 8.195 8.570 -0.375 RESID 140 (A): N 122.754 122.754 120.604 2.150 RESID 140 (A): HA 3.709 3.709 4.203 -0.494 RESID 140 (A): C 178.987 178.987 178.993 -0.006 RESID 140 (A): CA 55.780 55.780 54.551 1.229 RESID 140 (A): CB 17.410 17.410 18.492 -1.082 RESID 140 (A): H 8.530 8.530 8.561 -0.031 RESID 141 (F): N 116.275 116.275 119.696 -3.421 RESID 141 (F): HA 4.090 4.090 4.436 -0.346 RESID 141 (F): C 178.129 178.129 176.949 1.180 RESID 141 (F): CA 61.240 61.240 60.649 0.591 RESID 141 (F): CB 39.383 39.383 39.513 -0.130 RESID 141 (F): H 7.920 7.920 8.269 -0.349 RESID 142 (E): N 119.967 119.967 120.184 -0.217 RESID 142 (E): HA 4.227 4.227 4.091 0.136 RESID 142 (E): C 179.250 179.250 177.965 1.285 RESID 142 (E): CA 59.539 59.539 58.490 1.049 RESID 142 (E): CB 29.539 29.539 30.262 -0.723 RESID 142 (E): H 7.713 7.713 8.465 -0.752 RESID 143 (V): N 120.189 120.189 119.544 0.645 RESID 143 (V): HA 3.683 3.683 3.748 -0.065 RESID 143 (V): C 178.066 178.066 176.205 1.861 RESID 143 (V): CA 66.570 66.570 64.628 1.942 RESID 143 (V): CB 31.883 31.883 32.375 -0.492 RESID 143 (V): H 8.608 8.608 7.947 0.661 RESID 144 (A): N 121.753 121.753 119.065 2.688 RESID 144 (A): HA 4.000 4.000 3.963 0.037 RESID 144 (A): C 180.776 180.776 177.546 3.230 RESID 144 (A): CA 55.780 55.780 52.759 3.021 RESID 144 (A): CB 18.770 18.770 16.690 2.080 RESID 144 (A): H 8.399 8.399 7.510 0.889 RESID 145 (Y): N 119.962 119.962 118.924 1.038 RESID 145 (Y): HA 4.190 4.190 4.081 0.109 RESID 145 (Y): C 177.645 177.645 177.027 0.618 RESID 145 (Y): CA 60.880 60.880 60.221 0.659 RESID 145 (Y): CB 37.980 37.980 38.585 -0.605 RESID 145 (Y): H 8.190 8.190 8.319 -0.129 N HA C CA CB H RESID 15 (I): ----- -0.423 0.450 0.911 1.452 ----- RESID 16 (A): 0.698 0.017 0.097 0.426 0.786 0.309 RESID 17 (Q): 1.422 0.125 -0.969 -0.387 0.780 -0.775 RESID 18 (S): -1.498 -0.683 1.459 -0.473 0.173 -0.413 RESID 19 (C): -3.337 -0.175 7.416 -0.134 -1.313 -0.183 RESID 20 (D): 2.272 ----- ----- -0.026 -2.260 -0.154 RESID 21 (Y): 1.409 0.043 1.610 0.459 -0.165 0.115 RESID 22 (K): -1.221 0.246 0.410 0.097 1.006 -0.121 RESID 23 (A): -4.890 0.222 -1.197 1.244 -0.941 -0.103 RESID 24 (A): -3.842 0.357 0.720 0.397 0.047 0.029 RESID 25 (Y): -1.639 0.600 ----- -4.154 0.542 -0.226 RESID 26 (L): -0.325 -0.509 -0.936 1.364 -2.288 0.008 RESID 27 (G): -0.354 ----- 4.694 -1.435 ----- -2.151 RESID 28 (S): -3.709 0.278 ----- -0.413 0.645 -0.419 RESID 29 (M): -3.623 -0.053 0.051 -0.423 0.179 0.303 RESID 30 (L): 9.317 -1.428 -0.419 2.044 -0.937 0.321 RESID 31 (I): 5.115 -0.209 -0.133 -2.154 -0.135 -0.115 RESID 32 (K): ----- -0.190 0.134 1.766 -0.009 ----- RESID 33 (E): 3.171 0.507 -1.043 -2.086 3.063 -0.907 RESID 34 (L): 6.489 -0.497 0.635 0.328 -1.165 0.859 RESID 35 (R): 3.333 -0.038 0.621 -0.565 -0.316 0.173 RESID 36 (G): -5.416 ----- ----- 1.360 ----- -0.952 RESID 37 (T): ----- -0.011 1.240 2.112 -0.293 ----- RESID 38 (E): 1.067 0.123 1.893 0.659 0.787 -0.191 RESID 39 (S): 2.697 ----- -0.332 0.823 ----- -0.135 RESID 40 (T): ----- 0.149 -1.157 1.040 -0.278 ----- RESID 41 (Q): 1.632 -0.471 0.238 2.353 0.025 0.036 RESID 42 (D): -1.301 -0.011 -0.276 0.244 1.452 -0.247 RESID 43 (A): -1.309 -0.207 0.546 -0.065 0.911 -0.565 RESID 44 (C): -2.099 -0.055 -0.480 1.601 0.040 -0.138 RESID 45 (A): -2.743 0.043 -5.021 0.202 -0.098 -1.032 RESID 46 (K): -0.418 0.074 0.759 ----- ----- 0.020 RESID 47 (M): -0.018 0.103 1.468 -1.841 -1.759 0.083 RESID 48 (R): 0.069 -0.100 0.525 1.505 0.687 -0.170 RESID 49 (A): -0.941 -0.387 0.450 0.073 -0.635 -0.751 RESID 50 (N): -1.603 0.033 -0.180 0.348 0.946 -0.199 RESID 51 (C): -1.881 0.233 -1.771 -1.888 -0.275 -0.654 RESID 52 (Q): -0.100 0.206 ----- -1.369 0.768 -0.192 RESID 53 (K): -0.466 ----- ----- -0.722 0.302 0.030 RESID 55 (T): ----- 0.019 ----- 0.048 -0.011 ----- RESID 56 (E): -0.116 -0.054 -0.951 -0.966 1.771 -0.471 RESID 57 (Q): -1.243 -0.118 -0.246 0.084 0.664 0.233 RESID 58 (M): 1.451 -0.018 0.222 0.193 -0.441 0.558 RESID 59 (K): 1.607 -0.175 0.009 0.187 0.967 0.451 RESID 60 (K): 0.443 -0.015 0.819 0.123 -0.963 0.084 RESID 61 (V): 1.146 -0.113 0.031 1.524 0.321 0.182 RESID 62 (P): ----- -0.020 0.350 0.609 -1.426 ----- RESID 63 (T): 2.319 0.326 1.264 -0.196 -0.126 -0.007 RESID 64 (I): -6.499 ----- ----- 0.217 1.652 0.268 RESID 65 (I): ----- 0.581 0.422 -1.064 1.685 ----- RESID 66 (L): -19.672 0.044 -0.938 -0.404 1.838 0.371 RESID 67 (S): 0.741 0.336 1.231 0.254 0.631 0.346 RESID 68 (V): 1.922 0.135 0.740 1.961 0.332 0.172 RESID 69 (S): -2.054 -0.191 -1.549 1.221 1.502 0.026 RESID 70 (A): -5.199 -0.120 -0.681 -0.208 -0.174 0.034 RESID 71 (K): -3.985 -0.032 1.514 1.972 0.268 0.246 RESID 72 (G): 2.024 ----- ----- 0.624 ----- 0.112 RESID 73 (V): 4.552 -0.179 ----- 1.195 0.598 0.632 RESID 74 (K): 1.539 0.753 ----- 0.690 0.672 0.312 RESID 75 (F): 2.097 0.103 ----- -2.408 -1.411 -0.645 RESID 76 (I): 1.444 0.269 0.990 -0.899 -1.054 0.314 RESID 77 (D): 1.709 -0.350 1.348 1.886 1.118 0.280 RESID 78 (A): -0.012 -0.259 -0.255 0.776 -0.037 0.322 RESID 79 (T): -0.914 0.084 0.110 -0.666 0.279 0.546 RESID 80 (N): 2.351 -0.157 ----- 0.884 0.504 0.606 RESID 81 (K): -5.485 ----- -0.030 0.222 -1.563 -0.072 RESID 82 (N): 0.439 -0.174 -0.110 0.487 -1.592 0.855 RESID 83 (I): 0.774 0.144 1.232 -0.102 0.069 0.015 RESID 84 (I): 4.944 -0.364 0.417 1.367 -1.458 0.038 RESID 85 (A): 0.688 ----- -0.398 -0.419 ----- -1.017 RESID 87 (H): ----- 0.269 1.058 ----- 2.619 ----- RESID 88 (E): 5.196 0.175 0.696 -0.504 0.219 0.189 RESID 89 (I): -2.856 0.121 -1.447 -2.149 0.579 -0.920 RESID 90 (R): -0.089 0.235 -0.052 -0.203 -0.703 0.035 RESID 91 (N): -0.346 0.386 -1.407 -1.854 -0.137 0.056 RESID 92 (I): 0.649 1.002 -0.984 -1.203 1.774 -0.513 RESID 93 (S): -3.452 0.331 6.367 -3.068 2.516 1.082 RESID 94 (C): -4.177 -0.640 1.105 1.754 -4.916 1.071 RESID 95 (A): -1.098 -0.196 2.843 1.123 -1.720 0.039 RESID 96 (A): -2.413 0.038 0.781 1.115 0.753 0.569 RESID 97 (Q): -2.736 0.325 1.566 1.425 1.785 0.178 RESID 98 (D): 3.596 ----- -1.052 0.408 0.569 0.029 RESID 99 (P): ----- -0.150 0.602 -0.109 0.378 ----- RESID 100 (E): -2.501 0.112 0.670 -1.774 2.354 -0.063 RESID 101 (D): 0.022 -0.363 -1.706 1.031 0.903 -0.592 RESID 102 (L): 4.204 0.193 -0.916 0.224 1.024 0.744 RESID 103 (S): 1.317 0.101 -1.034 0.854 0.385 -0.133 RESID 104 (T): 4.562 0.522 8.127 1.280 -0.891 0.886 RESID 105 (F): -3.454 0.497 7.141 -0.038 -0.547 0.409 RESID 106 (A): -6.306 ----- 0.192 ----- ----- -0.191 RESID 107 (Y): -9.388 -0.356 6.989 2.482 -0.497 -0.097 RESID 108 (I): 0.115 0.917 0.128 -1.450 1.205 0.617 RESID 109 (T): -1.390 0.893 0.246 -1.279 ----- 1.224 RESID 110 (K): 1.918 0.161 0.344 0.023 1.293 -0.420 RESID 111 (D): 4.567 -0.087 -1.352 0.739 0.372 0.349 RESID 112 (L): 5.343 -0.010 0.273 -0.347 0.074 -0.259 RESID 113 (K): 0.796 -0.102 0.855 1.949 -0.739 0.342 RESID 114 (S): 0.019 ----- ----- -0.197 3.750 -0.364 RESID 115 (N): ----- -0.276 -1.259 0.055 -1.628 ----- RESID 116 (H): 0.641 0.350 0.774 0.279 0.413 -0.234 RESID 117 (H): -2.022 1.231 -0.398 -0.470 3.251 -0.453 RESID 118 (Y): -1.437 -0.343 -0.098 2.885 2.626 1.131 RESID 119 (C): 3.367 0.142 6.990 1.033 -1.389 0.452 RESID 120 (H): -10.164 -0.208 7.161 1.219 1.553 0.137 RESID 121 (V): -4.059 0.429 0.268 1.881 0.432 -0.727 RESID 122 (F): -3.831 0.334 0.021 1.200 2.244 0.235 RESID 123 (T): -1.960 0.716 0.971 1.292 1.636 -0.340 RESID 124 (A): 1.370 0.324 0.771 0.363 0.127 1.250 RESID 125 (F): -2.496 -0.114 -0.833 1.952 -0.871 1.100 RESID 126 (D): -5.770 -0.079 0.493 0.356 2.551 -0.016 RESID 127 (V): -2.877 0.056 -0.337 -1.573 -0.047 0.080 RESID 128 (N): 1.119 0.139 0.750 0.106 -0.149 -0.336 RESID 129 (L): 2.027 0.617 -0.481 0.025 0.253 0.369 RESID 130 (A): -1.514 -0.396 -0.871 0.525 1.181 -0.982 RESID 131 (A): -2.199 -0.131 0.625 0.743 -0.180 -0.894 RESID 132 (E): 0.222 -0.195 0.420 0.752 -0.066 -0.203 RESID 133 (I): 2.202 -0.845 -0.775 1.131 -0.820 -0.038 RESID 134 (I): -1.506 0.098 1.586 -1.335 -0.875 -0.731 RESID 135 (L): 2.458 0.425 0.914 -0.351 0.041 -0.002 RESID 136 (T): 5.155 -0.273 -0.877 -7.758 -0.801 0.293 RESID 137 (L): 1.934 -0.086 -0.490 0.427 0.043 0.237 RESID 138 (G): -0.232 ----- 0.888 0.338 ----- -0.269 RESID 139 (Q): 1.076 ----- -0.378 -0.273 -0.486 -0.375 RESID 140 (A): 2.150 -0.494 -0.006 1.229 -1.082 -0.031 RESID 141 (F): -3.421 -0.346 1.180 0.591 -0.130 -0.349 RESID 142 (E): -0.217 0.136 1.285 1.049 -0.723 -0.752 RESID 143 (V): 0.645 -0.065 1.861 1.942 -0.492 0.661 RESID 144 (A): 2.688 0.037 3.230 3.021 2.080 0.889 RESID 145 (Y): 1.038 0.109 0.618 0.659 -0.605 -0.129 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 120 Average Difference: 0.356 +/- 3.594 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 121 Average Difference: -0.034 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 2.102 ppm Count: 116 Average Difference: -0.629 +/- 2.014 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 127 Average Difference: -0.231 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 121 Average Difference: -0.213 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 120 Average Difference: -0.001 +/- 0.539 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 13 (K): N 120.778 120.778 120.717 0.061 RESID 13 (K): C 176.476 176.476 178.065 -1.589 RESID 13 (K): CA 58.601 58.601 56.900 1.701 RESID 13 (K): CB 32.820 32.820 32.785 0.035 RESID 13 (K): H 7.984 7.984 8.058 -0.074 RESID 15 (I): HA 3.820 3.820 3.876 -0.056 RESID 15 (I): C 176.376 176.376 176.051 0.325 RESID 15 (I): CA 63.570 63.570 62.330 1.240 RESID 15 (I): CB 39.380 39.380 37.571 1.809 RESID 16 (A): N 121.364 121.364 120.069 1.295 RESID 16 (A): HA 4.438 4.438 4.443 -0.005 RESID 16 (A): C 177.494 177.494 177.715 -0.221 RESID 16 (A): CA 52.976 52.976 52.616 0.360 RESID 16 (A): CB 20.333 20.333 20.383 -0.050 RESID 16 (A): H 8.081 8.081 7.898 0.183 RESID 17 (Q): N 118.109 118.109 116.273 1.836 RESID 17 (Q): HA 4.573 4.573 4.566 0.007 RESID 17 (Q): C 173.632 173.632 174.724 -1.092 RESID 17 (Q): CA 54.851 54.851 55.021 -0.170 RESID 17 (Q): CB 30.477 30.477 31.261 -0.784 RESID 17 (Q): H 7.550 7.550 8.227 -0.677 RESID 18 (S): N 112.384 112.384 114.682 -2.298 RESID 18 (S): HA 4.388 4.388 4.778 -0.390 RESID 18 (S): C 173.780 173.780 173.291 0.489 RESID 18 (S): CA 57.664 57.664 56.943 0.721 RESID 18 (S): CB 65.164 65.164 65.225 -0.061 RESID 18 (S): H 7.666 7.666 7.888 -0.222 RESID 19 (C): N 120.116 120.116 122.478 -2.362 RESID 19 (C): HA 4.330 4.330 4.393 -0.063 RESID 19 (C): C 180.387 180.387 172.646 7.741 RESID 19 (C): CA 58.601 58.601 59.242 -0.641 RESID 19 (C): CB 30.008 30.008 31.255 -1.247 RESID 19 (C): H 8.835 8.835 8.805 0.030 RESID 20 (D): N 124.416 124.416 122.013 2.403 RESID 20 (D): CA 52.976 52.976 53.297 -0.321 RESID 20 (D): CB 42.195 42.195 44.408 -2.213 RESID 20 (D): H 7.847 7.847 7.937 -0.090 RESID 21 (Y): N 121.296 121.296 119.126 2.170 RESID 21 (Y): HA 4.730 4.730 4.834 -0.104 RESID 21 (Y): C 175.793 175.793 173.842 1.951 RESID 21 (Y): CA 57.200 57.200 55.216 1.984 RESID 21 (Y): CB 43.240 43.240 41.084 2.156 RESID 21 (Y): H 9.070 9.070 9.003 0.067 RESID 22 (K): N 122.820 122.820 121.469 1.351 RESID 22 (K): HA 5.192 5.192 5.147 0.045 RESID 22 (K): C 175.793 175.793 175.333 0.460 RESID 22 (K): CA 56.258 56.258 55.593 0.665 RESID 22 (K): CB 33.758 33.758 34.163 -0.405 RESID 22 (K): H 8.711 8.711 8.676 0.035 RESID 23 (A): N 123.073 123.073 126.607 -3.534 RESID 23 (A): HA 4.730 4.730 4.819 -0.089 RESID 23 (A): C 174.515 174.515 175.557 -1.042 RESID 23 (A): CA 51.570 51.570 50.293 1.277 RESID 23 (A): CB 21.628 21.628 22.956 -1.327 RESID 23 (A): H 8.727 8.727 8.717 0.010 RESID 24 (A): N 122.486 122.486 124.757 -2.271 RESID 24 (A): HA 5.181 5.181 4.782 0.399 RESID 24 (A): C 176.835 176.835 176.352 0.483 RESID 24 (A): CA 51.570 51.570 51.286 0.284 RESID 24 (A): CB 20.120 20.120 20.216 -0.096 RESID 24 (A): H 8.675 8.675 9.042 -0.367 RESID 25 (Y): N 122.698 122.698 126.396 -3.698 RESID 25 (Y): HA 5.010 5.010 4.544 0.466 RESID 25 (Y): CA 54.340 54.340 55.393 -1.053 RESID 25 (Y): CB 39.850 39.850 37.480 2.370 RESID 25 (Y): H 8.270 8.270 8.557 -0.287 RESID 26 (L): N 127.997 127.997 128.924 -0.927 RESID 26 (L): HA 3.920 3.920 4.132 -0.212 RESID 26 (L): C 175.983 175.983 176.638 -0.655 RESID 26 (L): CA 56.726 56.726 56.625 0.101 RESID 26 (L): CB 41.070 41.070 43.024 -1.954 RESID 26 (L): H 8.700 8.700 8.307 0.393 RESID 27 (G): N 102.901 102.901 101.631 1.270 RESID 27 (G): C 176.219 176.219 171.490 4.729 RESID 27 (G): CA 43.601 43.601 45.188 -1.587 RESID 27 (G): H 5.891 5.891 8.170 -2.279 RESID 28 (S): N 111.551 111.551 113.583 -2.032 RESID 28 (S): HA 5.785 5.785 5.447 0.338 RESID 28 (S): CA 56.258 56.258 57.593 -1.335 RESID 28 (S): CB 65.632 65.632 66.589 -0.957 RESID 28 (S): H 7.981 7.981 8.450 -0.469 RESID 29 (M): N 119.493 119.493 121.503 -2.010 RESID 29 (M): HA 4.725 4.725 4.743 -0.018 RESID 29 (M): C 174.143 174.143 174.331 -0.188 RESID 29 (M): CA 54.036 54.036 54.047 -0.011 RESID 29 (M): CB 37.268 37.268 36.396 0.872 RESID 29 (M): H 8.704 8.704 8.825 -0.121 RESID 30 (L): N 128.150 128.150 124.609 3.541 RESID 30 (L): HA 3.785 3.785 4.041 -0.256 RESID 30 (L): C 175.857 175.857 175.298 0.559 RESID 30 (L): CA 56.250 56.250 54.766 1.484 RESID 30 (L): CB 42.660 42.660 41.816 0.844 RESID 30 (L): H 8.630 8.630 8.435 0.195 RESID 31 (I): N 127.723 127.723 128.393 -0.670 RESID 31 (I): HA 4.190 4.190 4.295 -0.105 RESID 31 (I): C 174.881 174.881 174.809 0.072 RESID 31 (I): CA 57.660 57.660 59.062 -1.401 RESID 31 (I): CB 37.110 37.110 37.087 0.023 RESID 31 (I): H 8.560 8.560 8.651 -0.091 RESID 32 (K): HA 4.055 4.055 4.399 -0.344 RESID 32 (K): C 176.272 176.272 176.816 -0.544 RESID 32 (K): CA 58.601 58.601 56.285 2.316 RESID 32 (K): CB 32.820 32.820 33.041 -0.221 RESID 33 (E): N 118.638 118.638 116.044 2.594 RESID 33 (E): HA 4.388 4.388 3.935 0.453 RESID 33 (E): C 173.962 173.962 175.638 -1.676 RESID 33 (E): CA 54.851 54.851 57.058 -2.207 RESID 33 (E): CB 30.945 30.945 27.782 3.163 RESID 33 (E): H 7.723 7.723 8.746 -1.023 RESID 34 (L): N 126.535 126.535 118.556 7.979 RESID 34 (L): HA 3.945 3.945 4.287 -0.342 RESID 34 (L): C 176.870 176.870 176.487 0.383 RESID 34 (L): CA 54.850 54.850 55.669 -0.819 RESID 34 (L): CB 41.720 41.720 41.791 -0.071 RESID 34 (L): H 8.446 8.446 7.332 1.114 RESID 35 (R): N 128.447 128.447 124.722 3.725 RESID 35 (R): HA 4.555 4.555 4.581 -0.026 RESID 35 (R): C 176.110 176.110 175.498 0.612 RESID 35 (R): CA 54.851 54.851 55.104 -0.253 RESID 35 (R): CB 30.477 30.477 30.242 0.235 RESID 35 (R): H 8.680 8.680 8.345 0.335 RESID 36 (G): N 107.406 107.406 112.769 -5.363 RESID 36 (G): CA 45.906 45.906 44.624 1.282 RESID 36 (G): H 7.182 7.182 8.057 -0.875 RESID 37 (T): HA 4.060 4.060 4.049 0.011 RESID 37 (T): C 176.634 176.634 175.616 1.018 RESID 37 (T): CA 65.632 65.632 63.224 2.408 RESID 37 (T): CB 68.445 68.445 69.066 -0.621 RESID 38 (E): N 122.251 122.251 122.536 -0.285 RESID 38 (E): HA 4.126 4.126 3.957 0.169 RESID 38 (E): C 179.981 179.981 178.148 1.833 RESID 38 (E): CA 60.008 60.008 59.477 0.530 RESID 38 (E): CB 29.539 29.539 28.831 0.708 RESID 38 (E): H 8.450 8.450 8.698 -0.248 RESID 39 (S): N 115.966 115.966 113.154 2.812 RESID 39 (S): C 175.991 175.991 176.515 -0.524 RESID 39 (S): CA 62.820 62.820 61.574 1.246 RESID 39 (S): H 7.522 7.522 7.818 -0.296 RESID 40 (T): HA 4.049 4.049 3.870 0.179 RESID 40 (T): C 175.972 175.972 176.890 -0.918 RESID 40 (T): CA 66.101 66.101 65.049 1.052 RESID 40 (T): CB 67.976 67.976 68.367 -0.391 RESID 41 (Q): N 120.354 120.354 120.257 0.097 RESID 41 (Q): HA 3.759 3.759 4.089 -0.330 RESID 41 (Q): C 178.483 178.483 177.922 0.561 RESID 41 (Q): CA 60.476 60.476 58.271 2.205 RESID 41 (Q): CB 28.133 28.133 28.139 -0.006 RESID 41 (Q): H 8.271 8.271 8.555 -0.284 RESID 42 (D): N 120.757 120.757 121.239 -0.482 RESID 42 (D): HA 4.359 4.359 4.385 -0.026 RESID 42 (D): C 177.480 177.480 177.702 -0.222 RESID 42 (D): CA 57.664 57.664 57.652 0.012 RESID 42 (D): CB 42.195 42.195 41.141 1.054 RESID 42 (D): H 7.954 7.954 8.195 -0.241 RESID 43 (A): N 120.587 120.587 122.334 -1.747 RESID 43 (A): HA 3.990 3.990 4.217 -0.227 RESID 43 (A): C 179.767 179.767 179.649 0.118 RESID 43 (A): CA 55.320 55.320 55.111 0.209 RESID 43 (A): CB 19.230 19.230 18.352 0.878 RESID 43 (A): H 7.842 7.842 8.433 -0.591 RESID 44 (C): N 115.428 115.428 117.148 -1.720 RESID 44 (C): HA 3.895 3.895 4.072 -0.177 RESID 44 (C): C 176.076 176.076 176.557 -0.481 RESID 44 (C): CA 64.695 64.695 62.259 2.436 RESID 44 (C): CB 27.664 27.664 27.286 0.378 RESID 44 (C): H 7.900 7.900 8.563 -0.663 RESID 45 (A): N 120.487 120.487 123.608 -3.121 RESID 45 (A): HA 4.000 4.000 4.007 -0.007 RESID 45 (A): C 173.506 173.506 178.712 -5.206 RESID 45 (A): CA 55.320 55.320 55.233 0.087 RESID 45 (A): CB 17.940 17.940 18.548 -0.608 RESID 45 (A): H 7.250 7.250 8.085 -0.835 RESID 46 (K): N 119.267 119.267 119.430 -0.163 RESID 46 (K): HA 3.947 3.947 3.924 0.023 RESID 46 (K): C 179.561 179.561 178.730 0.831 RESID 46 (K): H 8.102 8.102 8.235 -0.133 RESID 47 (M): N 118.009 118.009 119.563 -1.554 RESID 47 (M): HA 4.214 4.214 4.109 0.105 RESID 47 (M): C 179.526 179.526 178.078 1.448 RESID 47 (M): CA 57.195 57.195 58.718 -1.524 RESID 47 (M): CB 30.945 30.945 32.855 -1.910 RESID 47 (M): H 8.585 8.585 8.410 0.175 RESID 48 (R): N 119.962 119.962 119.503 0.459 RESID 48 (R): HA 3.856 3.856 4.047 -0.191 RESID 48 (R): C 178.875 178.875 178.532 0.343 RESID 48 (R): CA 60.945 60.945 59.018 1.927 RESID 48 (R): CB 30.477 30.477 29.927 0.550 RESID 48 (R): H 8.190 8.190 8.387 -0.197 RESID 49 (A): N 120.640 120.640 121.044 -0.404 RESID 49 (A): HA 3.743 3.743 4.463 -0.720 RESID 49 (A): C 180.169 180.169 178.894 1.275 RESID 49 (A): CA 54.851 54.851 54.390 0.461 RESID 49 (A): CB 17.821 17.821 18.516 -0.695 RESID 49 (A): H 7.671 7.671 8.410 -0.739 RESID 50 (N): N 116.063 116.063 116.175 -0.112 RESID 50 (N): HA 4.474 4.474 4.721 -0.247 RESID 50 (N): C 177.084 177.084 176.641 0.443 RESID 50 (N): CA 55.789 55.789 54.654 1.135 RESID 50 (N): CB 38.914 38.914 39.225 -0.311 RESID 50 (N): H 7.893 7.893 7.931 -0.038 RESID 51 (C): N 116.884 116.884 118.797 -1.913 RESID 51 (C): HA 4.306 4.306 4.337 -0.031 RESID 51 (C): C 175.002 175.002 176.386 -1.384 RESID 51 (C): CA 61.414 61.414 61.294 0.120 RESID 51 (C): CB 27.664 27.664 28.814 -1.150 RESID 51 (C): H 7.770 7.770 8.450 -0.680 RESID 52 (Q): N 117.831 117.831 120.622 -2.791 RESID 52 (Q): HA 4.228 4.228 3.947 0.281 RESID 52 (Q): CA 56.726 56.726 58.398 -1.672 RESID 52 (Q): CB 29.070 29.070 27.826 1.244 RESID 52 (Q): H 7.796 7.796 8.075 -0.279 RESID 53 (K): N 118.841 118.841 117.987 0.854 RESID 53 (K): CA 57.195 57.195 58.191 -0.996 RESID 53 (K): CB 33.289 33.289 32.418 0.871 RESID 53 (K): H 7.686 7.686 8.068 -0.382 RESID 55 (T): HA 4.304 4.304 4.232 0.072 RESID 55 (T): CA 63.757 63.757 63.267 0.490 RESID 55 (T): CB 68.914 68.914 68.408 0.506 RESID 56 (E): N 120.861 120.861 120.956 -0.095 RESID 56 (E): HA 4.147 4.147 4.101 0.046 RESID 56 (E): C 177.656 177.656 177.324 0.332 RESID 56 (E): CA 58.133 58.133 58.746 -0.613 RESID 56 (E): CB 30.008 30.008 29.316 0.692 RESID 56 (E): H 8.311 8.311 8.555 -0.244 RESID 57 (Q): N 118.397 118.397 118.292 0.105 RESID 57 (Q): HA 4.142 4.142 4.155 -0.013 RESID 57 (Q): C 177.275 177.275 177.305 -0.030 RESID 57 (Q): CA 57.664 57.664 58.130 -0.466 RESID 57 (Q): CB 29.070 29.070 29.226 -0.155 RESID 57 (Q): H 7.899 7.899 7.783 0.116 RESID 58 (M): N 118.897 118.897 114.785 4.112 RESID 58 (M): HA 4.350 4.350 4.433 -0.083 RESID 58 (M): C 177.172 177.172 176.760 0.412 RESID 58 (M): CA 56.726 56.726 56.634 0.092 RESID 58 (M): CB 32.196 32.196 33.483 -1.287 RESID 58 (M): H 8.036 8.036 7.631 0.405 RESID 59 (K): N 119.779 119.779 119.033 0.746 RESID 59 (K): HA 4.231 4.231 3.955 0.276 RESID 59 (K): C 176.676 176.676 174.822 1.854 RESID 59 (K): CA 57.195 57.195 57.753 -0.558 RESID 59 (K): CB 32.820 32.820 29.865 2.955 RESID 59 (K): H 7.901 7.901 8.301 -0.400 RESID 60 (K): N 119.993 119.993 114.714 5.279 RESID 60 (K): HA 4.335 4.335 4.379 -0.044 RESID 60 (K): C 176.336 176.336 173.589 2.747 RESID 60 (K): CA 56.258 56.258 55.730 0.528 RESID 60 (K): CB 32.820 32.820 35.093 -2.273 RESID 60 (K): H 7.877 7.877 7.380 0.497 RESID 61 (V): N 122.649 122.649 117.950 4.699 RESID 61 (V): HA 4.380 4.380 4.659 -0.279 RESID 61 (V): C 174.210 174.210 174.256 -0.046 RESID 61 (V): CA 60.000 60.000 59.319 0.681 RESID 61 (V): CB 32.350 32.350 33.094 -0.744 RESID 61 (V): H 7.708 7.708 8.450 -0.742 RESID 62 (P): HA 4.663 4.663 4.725 -0.062 RESID 62 (P): C 176.656 176.656 175.864 0.792 RESID 62 (P): CA 62.820 62.820 62.650 0.170 RESID 62 (P): CB 31.883 31.883 33.140 -1.257 RESID 63 (T): N 117.155 117.155 115.932 1.223 RESID 63 (T): HA 4.830 4.830 4.864 -0.034 RESID 63 (T): C 174.682 174.682 173.273 1.409 RESID 63 (T): CA 62.820 62.820 61.301 1.519 RESID 63 (T): CB 69.382 69.382 71.002 -1.621 RESID 63 (T): H 8.303 8.303 8.604 -0.301 RESID 64 (I): N 121.004 121.004 120.923 0.081 RESID 64 (I): CA 58.600 58.600 59.102 -0.502 RESID 64 (I): CB 42.690 42.690 42.051 0.639 RESID 64 (I): H 9.348 9.348 8.644 0.704 RESID 65 (I): HA 4.740 4.740 4.092 0.648 RESID 65 (I): C 175.378 175.378 174.706 0.672 RESID 65 (I): CA 60.080 60.080 61.359 -1.279 RESID 65 (I): CB 38.750 38.750 38.191 0.559 RESID 66 (L): N 110.343 110.343 129.398 -19.055 RESID 66 (L): HA 4.850 4.850 5.002 -0.152 RESID 66 (L): C 174.982 174.982 175.586 -0.604 RESID 66 (L): CA 53.910 53.910 54.352 -0.443 RESID 66 (L): CB 44.230 44.230 44.555 -0.325 RESID 66 (L): H 9.610 9.610 9.256 0.354 RESID 67 (S): N 120.990 120.990 119.939 1.051 RESID 67 (S): HA 5.405 5.405 4.996 0.409 RESID 67 (S): C 174.405 174.405 172.940 1.465 RESID 67 (S): CA 57.195 57.195 56.975 0.220 RESID 67 (S): CB 64.695 64.695 64.373 0.322 RESID 67 (S): H 9.260 9.260 9.235 0.025 RESID 68 (V): N 128.176 128.176 125.971 2.205 RESID 68 (V): HA 4.493 4.493 4.397 0.096 RESID 68 (V): C 173.891 173.891 173.617 0.274 RESID 68 (V): CA 62.350 62.350 60.937 1.413 RESID 68 (V): CB 33.750 33.750 34.774 -1.024 RESID 68 (V): H 9.225 9.225 8.661 0.564 RESID 69 (S): N 121.697 121.697 123.471 -1.774 RESID 69 (S): HA 4.837 4.837 4.876 -0.039 RESID 69 (S): C 173.188 173.188 174.782 -1.594 RESID 69 (S): CA 57.195 57.195 56.193 1.002 RESID 69 (S): CB 67.976 67.976 65.382 2.594 RESID 69 (S): H 8.869 8.869 8.117 0.752 RESID 70 (A): N 118.689 118.689 129.341 -10.652 RESID 70 (A): HA 4.150 4.150 4.287 -0.137 RESID 70 (A): C 176.714 176.714 177.037 -0.323 RESID 70 (A): CA 53.910 53.910 54.242 -0.333 RESID 70 (A): CB 18.600 18.600 18.907 -0.307 RESID 70 (A): H 8.810 8.810 9.078 -0.268 RESID 71 (K): N 112.633 112.633 116.141 -3.508 RESID 71 (K): HA 4.275 4.275 4.350 -0.075 RESID 71 (K): C 177.033 177.033 176.153 0.880 RESID 71 (K): CA 57.195 57.195 55.533 1.662 RESID 71 (K): CB 33.289 33.289 32.929 0.360 RESID 71 (K): H 7.830 7.830 7.605 0.225 RESID 72 (G): N 108.432 108.432 107.578 0.854 RESID 72 (G): CA 45.476 45.476 44.991 0.485 RESID 72 (G): H 7.685 7.685 7.696 -0.011 RESID 73 (V): N 120.414 120.414 116.704 3.710 RESID 73 (V): HA 5.000 5.000 5.099 -0.099 RESID 73 (V): CA 60.470 60.470 59.488 0.982 RESID 73 (V): CB 35.630 35.630 34.790 0.840 RESID 73 (V): H 8.620 8.620 8.067 0.553 RESID 74 (K): N 125.257 125.257 126.621 -1.364 RESID 74 (K): HA 5.016 5.016 4.716 0.300 RESID 74 (K): CA 54.383 54.383 54.187 0.196 RESID 74 (K): CB 36.570 36.570 36.372 0.198 RESID 74 (K): H 8.783 8.783 8.018 0.765 RESID 75 (F): N 119.414 119.414 118.691 0.723 RESID 75 (F): HA 5.700 5.700 5.332 0.368 RESID 75 (F): CA 53.920 53.920 56.623 -2.703 RESID 75 (F): CB 40.610 40.610 41.346 -0.736 RESID 75 (F): H 8.432 8.432 8.978 -0.546 RESID 76 (I): N 121.430 121.430 121.097 0.333 RESID 76 (I): HA 4.840 4.840 4.561 0.279 RESID 76 (I): C 175.249 175.249 174.123 1.126 RESID 76 (I): CA 59.070 59.070 59.553 -0.483 RESID 76 (I): CB 41.220 41.220 41.828 -0.608 RESID 76 (I): H 8.960 8.960 8.387 0.573 RESID 77 (D): N 125.744 125.744 123.339 2.405 RESID 77 (D): HA 4.563 4.563 4.913 -0.350 RESID 77 (D): C 177.569 177.569 176.091 1.478 RESID 77 (D): CA 55.789 55.789 52.136 3.653 RESID 77 (D): CB 43.601 43.601 43.778 -0.177 RESID 77 (D): H 8.750 8.750 8.025 0.725 RESID 78 (A): N 128.632 128.632 127.841 0.791 RESID 78 (A): HA 3.970 3.970 4.307 -0.337 RESID 78 (A): C 178.052 178.052 178.236 -0.184 RESID 78 (A): CA 54.830 54.830 53.922 0.908 RESID 78 (A): CB 18.793 18.793 18.470 0.323 RESID 78 (A): H 8.700 8.700 8.760 -0.060 RESID 79 (T): N 113.087 113.087 115.480 -2.393 RESID 79 (T): HA 4.194 4.194 4.201 -0.007 RESID 79 (T): C 175.587 175.587 176.048 -0.461 RESID 79 (T): CA 64.695 64.695 65.273 -0.578 RESID 79 (T): CB 69.382 69.382 69.009 0.373 RESID 79 (T): H 8.779 8.779 8.466 0.313 RESID 80 (N): N 118.434 118.434 116.193 2.241 RESID 80 (N): HA 4.737 4.737 4.776 -0.039 RESID 80 (N): CA 53.445 53.445 52.432 1.013 RESID 80 (N): CB 39.383 39.383 39.441 -0.058 RESID 80 (N): H 8.584 8.584 7.892 0.692 RESID 81 (K): N 112.429 112.429 117.222 -4.793 RESID 81 (K): C 174.909 174.909 175.296 -0.387 RESID 81 (K): CA 57.664 57.664 57.575 0.089 RESID 81 (K): CB 28.602 28.602 30.686 -2.084 RESID 81 (K): H 7.966 7.966 8.212 -0.246 RESID 82 (N): N 116.806 116.806 115.236 1.570 RESID 82 (N): HA 4.590 4.590 4.678 -0.088 RESID 82 (N): C 174.999 174.999 174.183 0.816 RESID 82 (N): CA 52.976 52.976 52.468 0.508 RESID 82 (N): CB 38.445 38.445 39.464 -1.018 RESID 82 (N): H 8.455 8.455 8.032 0.423 RESID 83 (I): N 122.447 122.447 116.846 5.601 RESID 83 (I): HA 4.030 4.030 4.356 -0.326 RESID 83 (I): C 176.572 176.572 175.689 0.883 RESID 83 (I): CA 62.350 62.350 60.423 1.927 RESID 83 (I): CB 37.970 37.970 37.203 0.767 RESID 83 (I): H 8.650 8.650 8.449 0.201 RESID 84 (I): N 129.339 129.339 128.313 1.026 RESID 84 (I): HA 3.920 3.920 4.090 -0.170 RESID 84 (I): C 175.873 175.873 175.833 0.040 RESID 84 (I): CA 62.810 62.810 62.464 0.346 RESID 84 (I): CB 38.840 38.840 38.687 0.153 RESID 84 (I): H 8.930 8.930 8.290 0.640 RESID 85 (A): N 118.867 118.867 118.733 0.134 RESID 85 (A): C 174.100 174.100 174.347 -0.247 RESID 85 (A): CA 51.570 51.570 52.275 -0.705 RESID 85 (A): H 7.048 7.048 8.003 -0.955 RESID 87 (H): HA 5.154 5.154 4.894 0.261 RESID 87 (H): C 174.986 174.986 173.715 1.271 RESID 87 (H): CB 34.350 34.350 32.502 1.848 RESID 88 (E): N 125.372 125.372 120.242 5.130 RESID 88 (E): HA 4.521 4.521 4.254 0.267 RESID 88 (E): C 179.047 179.047 177.332 1.715 RESID 88 (E): CA 56.726 56.726 56.789 -0.063 RESID 88 (E): CB 30.477 30.477 30.415 0.062 RESID 88 (E): H 9.106 9.106 8.785 0.321 RESID 89 (I): N 124.132 124.132 121.373 2.759 RESID 89 (I): HA 4.019 4.019 3.984 0.035 RESID 89 (I): C 176.095 176.095 177.452 -1.357 RESID 89 (I): CA 62.351 62.351 63.876 -1.525 RESID 89 (I): CB 38.914 38.914 38.238 0.676 RESID 89 (I): H 8.055 8.055 8.886 -0.831 RESID 90 (R): N 116.949 116.949 116.287 0.662 RESID 90 (R): HA 4.338 4.338 4.369 -0.031 RESID 90 (R): C 176.578 176.578 176.329 0.249 RESID 90 (R): CA 57.664 57.664 58.095 -0.431 RESID 90 (R): CB 29.070 29.070 29.549 -0.479 RESID 90 (R): H 8.045 8.045 8.471 -0.426 RESID 91 (N): N 116.320 116.320 116.522 -0.202 RESID 91 (N): HA 5.153 5.153 4.753 0.400 RESID 91 (N): C 174.595 174.595 174.901 -0.306 RESID 91 (N): CA 52.508 52.508 53.703 -1.195 RESID 91 (N): CB 39.852 39.852 39.976 -0.124 RESID 91 (N): H 8.067 8.067 7.774 0.293 RESID 92 (I): N 122.441 122.441 121.579 0.862 RESID 92 (I): HA 5.073 5.073 3.829 1.244 RESID 92 (I): C 175.229 175.229 175.910 -0.681 RESID 92 (I): CA 61.880 61.880 62.896 -1.016 RESID 92 (I): CB 39.850 39.850 37.043 2.807 RESID 92 (I): H 7.483 7.483 7.781 -0.298 RESID 93 (S): N 120.329 120.329 124.137 -3.808 RESID 93 (S): HA 4.684 4.684 4.108 0.576 RESID 93 (S): C 180.744 180.744 174.562 6.182 RESID 93 (S): CA 57.664 57.664 60.482 -2.818 RESID 93 (S): CB 66.570 66.570 63.523 3.046 RESID 93 (S): H 9.545 9.545 8.303 1.242 RESID 94 (C): N 110.900 110.900 116.365 -5.465 RESID 94 (C): HA 3.812 3.812 4.444 -0.632 RESID 94 (C): C 173.973 173.973 172.892 1.081 RESID 94 (C): CA 59.539 59.539 58.031 1.508 RESID 94 (C): CB 26.258 26.258 30.526 -4.268 RESID 94 (C): H 8.858 8.858 7.974 0.884 RESID 95 (A): N 121.379 121.379 121.889 -0.510 RESID 95 (A): HA 4.430 4.430 4.604 -0.174 RESID 95 (A): C 178.098 178.098 174.921 3.177 RESID 95 (A): CA 52.650 52.650 51.204 1.446 RESID 95 (A): CB 19.300 19.300 21.923 -2.623 RESID 95 (A): H 8.360 8.360 8.165 0.195 RESID 96 (A): N 122.576 122.576 121.988 0.588 RESID 96 (A): HA 4.680 4.680 4.755 -0.075 RESID 96 (A): C 175.716 175.716 174.512 1.204 RESID 96 (A): CA 52.440 52.440 51.968 0.472 RESID 96 (A): CB 22.700 22.700 22.041 0.659 RESID 96 (A): H 9.080 9.080 8.693 0.387 RESID 97 (Q): N 116.903 116.903 119.582 -2.679 RESID 97 (Q): HA 4.930 4.930 4.711 0.219 RESID 97 (Q): C 175.270 175.270 174.306 0.964 RESID 97 (Q): CA 54.851 54.851 53.695 1.156 RESID 97 (Q): CB 33.758 33.758 31.808 1.950 RESID 97 (Q): H 8.369 8.369 8.424 -0.055 RESID 98 (D): N 124.971 124.971 121.522 3.449 RESID 98 (D): C 175.217 175.217 175.824 -0.607 RESID 98 (D): CA 52.039 52.039 52.453 -0.414 RESID 98 (D): CB 42.195 42.195 41.717 0.478 RESID 98 (D): H 8.395 8.395 8.247 0.148 RESID 99 (P): HA 4.234 4.234 4.355 -0.121 RESID 99 (P): C 178.433 178.433 177.335 1.098 RESID 99 (P): CA 64.695 64.695 64.728 -0.033 RESID 99 (P): CB 32.352 32.352 32.207 0.145 RESID 100 (E): N 116.223 116.223 118.331 -2.108 RESID 100 (E): HA 4.220 4.220 4.140 0.080 RESID 100 (E): C 176.678 176.678 175.839 0.839 RESID 100 (E): CA 56.726 56.726 58.281 -1.555 RESID 100 (E): CB 30.945 30.945 28.873 2.072 RESID 100 (E): H 8.643 8.643 8.655 -0.012 RESID 101 (D): N 119.053 119.053 118.811 0.242 RESID 101 (D): HA 4.543 4.543 4.874 -0.331 RESID 101 (D): C 174.771 174.771 176.247 -1.476 RESID 101 (D): CA 53.914 53.914 52.976 0.938 RESID 101 (D): CB 40.789 40.789 40.712 0.077 RESID 101 (D): H 7.597 7.597 8.172 -0.575 RESID 102 (L): N 123.986 123.986 120.927 3.059 RESID 102 (L): HA 4.390 4.390 4.310 0.080 RESID 102 (L): C 177.141 177.141 178.305 -1.164 RESID 102 (L): CA 57.660 57.660 57.171 0.489 RESID 102 (L): CB 42.660 42.660 41.761 0.899 RESID 102 (L): H 8.534 8.534 7.954 0.580 RESID 103 (S): N 112.339 112.339 112.916 -0.577 RESID 103 (S): HA 4.290 4.290 4.293 -0.003 RESID 103 (S): C 174.106 174.106 174.485 -0.379 RESID 103 (S): CA 60.945 60.945 60.724 0.221 RESID 103 (S): CB 63.757 63.757 63.811 -0.054 RESID 103 (S): H 7.867 7.867 8.376 -0.509 RESID 104 (T): N 123.070 123.070 116.863 6.207 RESID 104 (T): HA 5.373 5.373 4.554 0.819 RESID 104 (T): C 180.693 180.693 172.872 7.821 RESID 104 (T): CA 63.289 63.289 62.402 0.887 RESID 104 (T): CB 69.382 69.382 70.625 -1.243 RESID 104 (T): H 8.830 8.830 7.961 0.869 RESID 105 (F): N 122.582 122.582 120.668 1.914 RESID 105 (F): HA 5.470 5.470 4.828 0.642 RESID 105 (F): C 179.211 179.211 172.069 7.142 RESID 105 (F): CA 55.320 55.320 55.915 -0.595 RESID 105 (F): CB 41.790 41.790 41.595 0.195 RESID 105 (F): H 9.170 9.170 8.662 0.508 RESID 106 (A): N 119.567 119.567 121.166 -1.599 RESID 106 (A): C 175.603 175.603 175.056 0.547 RESID 106 (A): H 8.770 8.770 9.047 -0.277 RESID 107 (Y): N 109.933 109.933 117.967 -8.034 RESID 107 (Y): HA 4.920 4.920 5.316 -0.396 RESID 107 (Y): C 180.426 180.426 173.102 7.324 RESID 107 (Y): CA 57.080 57.080 54.678 2.401 RESID 107 (Y): CB 40.789 40.789 41.286 -0.497 RESID 107 (Y): H 7.950 7.950 8.630 -0.680 RESID 108 (I): N 120.613 120.613 118.624 1.989 RESID 108 (I): HA 5.370 5.370 4.827 0.543 RESID 108 (I): C 176.212 176.212 175.924 0.288 RESID 108 (I): CA 59.540 59.540 59.019 0.521 RESID 108 (I): CB 39.380 39.380 38.234 1.146 RESID 108 (I): H 8.869 8.869 8.563 0.306 RESID 109 (T): N 116.505 116.505 118.963 -2.458 RESID 109 (T): HA 5.669 5.669 4.753 0.916 RESID 109 (T): C 173.505 173.505 173.848 -0.343 RESID 109 (T): CA 59.070 59.070 60.279 -1.209 RESID 109 (T): H 9.489 9.489 8.562 0.927 RESID 110 (K): N 122.960 122.960 120.121 2.839 RESID 110 (K): HA 4.460 4.460 4.335 0.125 RESID 110 (K): C 175.937 175.937 176.466 -0.529 RESID 110 (K): CA 55.789 55.789 56.529 -0.740 RESID 110 (K): CB 34.227 34.227 33.052 1.175 RESID 110 (K): H 7.831 7.831 7.977 -0.146 RESID 111 (D): N 127.409 127.409 122.254 5.155 RESID 111 (D): HA 4.781 4.781 4.671 0.110 RESID 111 (D): C 176.396 176.396 177.462 -1.066 RESID 111 (D): CA 53.914 53.914 52.687 1.227 RESID 111 (D): CB 43.133 43.133 42.019 1.114 RESID 111 (D): H 8.769 8.769 8.344 0.425 RESID 112 (L): N 125.913 125.913 123.006 2.907 RESID 112 (L): HA 4.150 4.150 4.115 0.035 RESID 112 (L): C 178.553 178.553 178.114 0.439 RESID 112 (L): CA 57.190 57.190 57.805 -0.615 RESID 112 (L): CB 41.790 41.790 41.791 -0.001 RESID 112 (L): H 8.593 8.593 8.693 -0.100 RESID 113 (K): N 117.189 117.189 116.831 0.358 RESID 113 (K): HA 4.262 4.262 4.265 -0.003 RESID 113 (K): C 177.180 177.180 176.380 0.800 RESID 113 (K): CA 58.133 58.133 55.242 2.891 RESID 113 (K): CB 32.820 32.820 32.939 -0.119 RESID 113 (K): H 8.207 8.207 7.671 0.536 RESID 114 (S): N 112.492 112.492 111.302 1.190 RESID 114 (S): CA 58.601 58.601 58.861 -0.260 RESID 114 (S): CB 65.164 65.164 61.857 3.307 RESID 114 (S): H 7.755 7.755 8.410 -0.655 RESID 115 (N): HA 4.389 4.389 4.795 -0.406 RESID 115 (N): C 174.203 174.203 174.667 -0.464 RESID 115 (N): CA 54.383 54.383 53.824 0.559 RESID 115 (N): CB 37.977 37.977 39.209 -1.232 RESID 116 (H): N 116.822 116.822 116.280 0.542 RESID 116 (H): HA 4.930 4.930 4.682 0.248 RESID 116 (H): C 173.898 173.898 173.922 -0.024 RESID 116 (H): CA 54.910 54.910 53.877 1.033 RESID 116 (H): CB 32.650 32.650 31.663 0.987 RESID 116 (H): H 7.690 7.690 7.382 0.308 RESID 117 (H): N 118.253 118.253 120.137 -1.884 RESID 117 (H): HA 5.320 5.320 4.716 0.604 RESID 117 (H): C 173.695 173.695 174.271 -0.576 RESID 117 (H): CA 56.350 56.350 55.998 0.352 RESID 117 (H): CB 32.350 32.350 29.544 2.806 RESID 117 (H): H 8.340 8.340 8.598 -0.258 RESID 118 (Y): N 118.301 118.301 123.995 -5.694 RESID 118 (Y): HA 5.010 5.010 4.571 0.439 RESID 118 (Y): C 173.530 173.530 174.555 -1.025 RESID 118 (Y): CA 56.730 56.730 57.448 -0.718 RESID 118 (Y): CB 43.240 43.240 39.714 3.526 RESID 118 (Y): H 9.080 9.080 8.366 0.714 RESID 119 (C): N 121.015 121.015 121.406 -0.391 RESID 119 (C): HA 5.063 5.063 4.796 0.267 RESID 119 (C): C 180.664 180.664 173.527 7.137 RESID 119 (C): CA 56.726 56.726 56.279 0.447 RESID 119 (C): CB 29.539 29.539 29.341 0.198 RESID 119 (C): H 9.120 9.120 8.906 0.214 RESID 120 (H): N 110.134 110.134 124.287 -14.153 RESID 120 (H): HA 4.699 4.699 4.883 -0.184 RESID 120 (H): C 180.776 180.776 173.529 7.247 RESID 120 (H): CA 55.320 55.320 54.229 1.091 RESID 120 (H): CB 32.352 32.352 30.349 2.003 RESID 120 (H): H 8.482 8.482 8.615 -0.133 RESID 121 (V): N 120.855 120.855 122.760 -1.905 RESID 121 (V): HA 4.350 4.350 4.148 0.202 RESID 121 (V): C 173.419 173.419 173.151 0.268 RESID 121 (V): CA 61.410 61.410 60.283 1.127 RESID 121 (V): CB 33.280 33.280 33.312 -0.032 RESID 121 (V): H 7.929 7.929 8.770 -0.841 RESID 122 (F): N 124.384 124.384 127.636 -3.252 RESID 122 (F): HA 5.420 5.420 5.487 -0.067 RESID 122 (F): C 174.876 174.876 174.641 0.235 RESID 122 (F): CA 55.320 55.320 54.048 1.272 RESID 122 (F): CB 44.540 44.540 42.651 1.889 RESID 122 (F): H 8.910 8.910 8.834 0.076 RESID 123 (T): N 112.451 112.451 112.642 -0.191 RESID 123 (T): HA 5.147 5.147 4.536 0.611 RESID 123 (T): C 174.096 174.096 173.030 1.066 RESID 123 (T): CA 61.843 61.843 59.495 2.348 RESID 123 (T): CB 71.218 71.218 70.780 0.438 RESID 123 (T): H 8.668 8.668 9.010 -0.342 RESID 124 (A): N 128.922 128.922 125.250 3.672 RESID 124 (A): HA 4.720 4.720 4.783 -0.063 RESID 124 (A): C 177.168 177.168 176.600 0.568 RESID 124 (A): CA 50.890 50.890 49.784 1.106 RESID 124 (A): CB 21.100 21.100 21.553 -0.453 RESID 124 (A): H 9.180 9.180 8.677 0.503 RESID 125 (F): N 115.427 115.427 117.816 -2.389 RESID 125 (F): HA 4.290 4.290 4.547 -0.257 RESID 125 (F): C 174.703 174.703 175.522 -0.819 RESID 125 (F): CA 60.470 60.470 58.901 1.569 RESID 125 (F): CB 38.060 38.060 39.690 -1.630 RESID 125 (F): H 8.560 8.560 9.164 -0.604 RESID 126 (D): N 115.745 115.745 118.542 -2.797 RESID 126 (D): HA 4.843 4.843 4.968 -0.125 RESID 126 (D): C 176.532 176.532 176.038 0.494 RESID 126 (D): CA 53.445 53.445 53.416 0.029 RESID 126 (D): CB 44.070 44.070 44.064 0.006 RESID 126 (D): H 7.417 7.417 7.803 -0.386 RESID 127 (V): N 121.923 121.923 124.353 -2.430 RESID 127 (V): HA 3.590 3.590 3.642 -0.052 RESID 127 (V): C 176.863 176.863 177.009 -0.146 RESID 127 (V): CA 65.630 65.630 67.237 -1.607 RESID 127 (V): CB 31.830 31.830 32.367 -0.537 RESID 127 (V): H 8.508 8.508 8.672 -0.164 RESID 128 (N): N 118.851 118.851 117.991 0.860 RESID 128 (N): HA 4.476 4.476 4.372 0.104 RESID 128 (N): C 178.251 178.251 177.296 0.955 RESID 128 (N): CA 56.258 56.258 56.360 -0.102 RESID 128 (N): CB 37.977 37.977 38.065 -0.088 RESID 128 (N): H 8.207 8.207 8.341 -0.134 RESID 129 (L): N 122.549 122.549 119.911 2.638 RESID 129 (L): HA 4.210 4.210 3.972 0.238 RESID 129 (L): C 178.003 178.003 178.229 -0.226 RESID 129 (L): CA 57.190 57.190 57.676 -0.486 RESID 129 (L): CB 41.790 41.790 40.889 0.901 RESID 129 (L): H 8.223 8.223 8.049 0.174 RESID 130 (A): N 120.036 120.036 122.269 -2.233 RESID 130 (A): HA 3.310 3.310 3.932 -0.622 RESID 130 (A): C 178.172 178.172 179.221 -1.049 RESID 130 (A): CA 55.780 55.780 55.364 0.416 RESID 130 (A): CB 19.070 19.070 18.213 0.857 RESID 130 (A): H 7.360 7.360 8.463 -1.103 RESID 131 (A): N 116.989 116.989 118.850 -1.861 RESID 131 (A): HA 3.710 3.710 3.950 -0.240 RESID 131 (A): C 180.163 180.163 179.607 0.556 RESID 131 (A): CA 55.780 55.780 54.799 0.981 RESID 131 (A): CB 17.830 17.830 18.141 -0.311 RESID 131 (A): H 7.360 7.360 8.583 -1.223 RESID 132 (E): N 119.462 119.462 119.476 -0.014 RESID 132 (E): HA 3.888 3.888 4.150 -0.262 RESID 132 (E): C 179.243 179.243 178.883 0.360 RESID 132 (E): CA 59.539 59.539 58.512 1.027 RESID 132 (E): CB 29.539 29.539 29.230 0.309 RESID 132 (E): H 7.673 7.673 7.968 -0.295 RESID 133 (I): N 123.218 123.218 121.087 2.131 RESID 133 (I): HA 2.780 2.780 3.589 -0.809 RESID 133 (I): C 177.421 177.421 178.268 -0.847 RESID 133 (I): CA 66.490 66.490 64.870 1.620 RESID 133 (I): CB 36.650 36.650 37.478 -0.828 RESID 133 (I): H 8.154 8.154 8.268 -0.114 RESID 134 (I): N 118.244 118.244 119.319 -1.075 RESID 134 (I): HA 3.540 3.540 3.380 0.160 RESID 134 (I): C 179.385 179.385 177.624 1.761 RESID 134 (I): CA 63.280 63.280 63.858 -0.578 RESID 134 (I): CB 36.100 36.100 36.651 -0.551 RESID 134 (I): H 7.376 7.376 8.027 -0.651 RESID 135 (L): N 123.061 123.061 121.174 1.887 RESID 135 (L): HA 4.190 4.190 3.876 0.314 RESID 135 (L): C 179.858 179.858 179.014 0.844 RESID 135 (L): CA 58.190 58.190 59.094 -0.904 RESID 135 (L): CB 41.860 41.860 41.170 0.690 RESID 135 (L): H 8.036 8.036 8.428 -0.392 RESID 136 (T): N 119.647 119.647 115.743 3.904 RESID 136 (T): HA 3.725 3.725 3.957 -0.232 RESID 136 (T): C 176.088 176.088 176.685 -0.597 RESID 136 (T): CA 58.601 58.601 66.862 -8.261 RESID 136 (T): CB 67.976 67.976 68.984 -1.008 RESID 136 (T): H 8.508 8.508 8.284 0.224 RESID 137 (L): N 123.182 123.182 121.851 1.331 RESID 137 (L): HA 3.740 3.740 3.804 -0.064 RESID 137 (L): C 178.341 178.341 179.057 -0.716 RESID 137 (L): CA 58.260 58.260 58.046 0.214 RESID 137 (L): CB 41.550 41.550 41.517 0.033 RESID 137 (L): H 8.520 8.520 8.263 0.257 RESID 138 (G): N 105.266 105.266 105.462 -0.196 RESID 138 (G): C 176.973 176.973 176.219 0.754 RESID 138 (G): CA 47.351 47.351 47.264 0.087 RESID 138 (G): H 7.858 7.858 8.137 -0.279 RESID 139 (Q): N 123.485 123.485 122.266 1.219 RESID 139 (Q): C 177.891 177.891 178.436 -0.545 RESID 139 (Q): CA 58.601 58.601 58.631 -0.030 RESID 139 (Q): CB 28.133 28.133 28.298 -0.165 RESID 139 (Q): H 8.195 8.195 8.585 -0.390 RESID 140 (A): N 122.754 122.754 120.195 2.559 RESID 140 (A): HA 3.709 3.709 4.214 -0.505 RESID 140 (A): C 178.987 178.987 178.914 0.073 RESID 140 (A): CA 55.780 55.780 54.424 1.356 RESID 140 (A): CB 17.410 17.410 18.534 -1.124 RESID 140 (A): H 8.530 8.530 8.530 -0.000 RESID 141 (F): N 116.275 116.275 120.014 -3.739 RESID 141 (F): HA 4.090 4.090 4.557 -0.467 RESID 141 (F): C 178.129 178.129 177.044 1.085 RESID 141 (F): CA 61.240 61.240 60.046 1.194 RESID 141 (F): CB 39.383 39.383 39.728 -0.346 RESID 141 (F): H 7.920 7.920 8.281 -0.361 RESID 142 (E): N 119.967 119.967 119.709 0.258 RESID 142 (E): HA 4.227 4.227 3.874 0.353 RESID 142 (E): C 179.250 179.250 178.070 1.180 RESID 142 (E): CA 59.539 59.539 58.152 1.387 RESID 142 (E): CB 29.539 29.539 29.465 0.074 RESID 142 (E): H 7.713 7.713 8.366 -0.653 RESID 143 (V): N 120.189 120.189 120.390 -0.201 RESID 143 (V): HA 3.683 3.683 3.703 -0.020 RESID 143 (V): C 178.066 178.066 176.356 1.710 RESID 143 (V): CA 66.570 66.570 64.398 2.172 RESID 143 (V): CB 31.883 31.883 32.319 -0.436 RESID 143 (V): H 8.608 8.608 7.724 0.884 RESID 144 (A): N 121.753 121.753 119.115 2.638 RESID 144 (A): HA 4.000 4.000 3.940 0.060 RESID 144 (A): C 180.776 180.776 175.837 4.939 RESID 144 (A): CA 55.780 55.780 53.185 2.595 RESID 144 (A): CB 18.770 18.770 17.283 1.487 RESID 144 (A): H 8.399 8.399 7.551 0.848 RESID 145 (Y): N 119.962 119.962 119.788 0.174 RESID 145 (Y): HA 4.190 4.190 4.626 -0.436 RESID 145 (Y): C 177.645 177.645 174.829 2.816 RESID 145 (Y): CA 60.880 60.880 56.764 4.116 RESID 145 (Y): CB 37.980 37.980 41.056 -3.076 RESID 145 (Y): H 8.190 8.190 7.939 0.251 N HA C CA CB H RESID 15 (I): ----- -0.056 0.325 1.240 1.809 ----- RESID 16 (A): 1.295 -0.005 -0.221 0.360 -0.050 0.183 RESID 17 (Q): 1.836 0.007 -1.092 -0.170 -0.784 -0.677 RESID 18 (S): -2.298 -0.390 0.489 0.721 -0.061 -0.222 RESID 19 (C): -2.362 -0.063 7.741 -0.641 -1.247 0.030 RESID 20 (D): 2.403 ----- ----- -0.321 -2.213 -0.090 RESID 21 (Y): 2.170 -0.104 1.951 1.984 2.156 0.067 RESID 22 (K): 1.351 0.045 0.460 0.665 -0.405 0.035 RESID 23 (A): -3.534 -0.089 -1.042 1.277 -1.327 0.010 RESID 24 (A): -2.271 0.399 0.483 0.284 -0.096 -0.367 RESID 25 (Y): -3.698 0.466 ----- -1.053 2.370 -0.287 RESID 26 (L): -0.927 -0.212 -0.655 0.101 -1.954 0.393 RESID 27 (G): 1.270 ----- 4.729 -1.587 ----- -2.279 RESID 28 (S): -2.032 0.338 ----- -1.335 -0.957 -0.469 RESID 29 (M): -2.010 -0.018 -0.188 -0.011 0.872 -0.121 RESID 30 (L): 3.541 -0.256 0.559 1.484 0.844 0.195 RESID 31 (I): -0.670 -0.105 0.072 -1.401 0.023 -0.091 RESID 32 (K): ----- -0.344 -0.544 2.316 -0.221 ----- RESID 33 (E): 2.594 0.453 -1.676 -2.207 3.163 -1.023 RESID 34 (L): 7.979 -0.342 0.383 -0.819 -0.071 1.114 RESID 35 (R): 3.725 -0.026 0.612 -0.253 0.235 0.335 RESID 36 (G): -5.363 ----- ----- 1.282 ----- -0.875 RESID 37 (T): ----- 0.011 1.018 2.408 -0.621 ----- RESID 38 (E): -0.285 0.169 1.833 0.530 0.708 -0.248 RESID 39 (S): 2.812 ----- -0.524 1.246 ----- -0.296 RESID 40 (T): ----- 0.179 -0.918 1.052 -0.391 ----- RESID 41 (Q): 0.097 -0.330 0.561 2.205 -0.006 -0.284 RESID 42 (D): -0.482 -0.026 -0.222 0.012 1.054 -0.241 RESID 43 (A): -1.747 -0.227 0.118 0.209 0.878 -0.591 RESID 44 (C): -1.720 -0.177 -0.481 2.436 0.378 -0.663 RESID 45 (A): -3.121 -0.007 -5.206 0.087 -0.608 -0.835 RESID 46 (K): -0.163 0.023 0.831 ----- ----- -0.133 RESID 47 (M): -1.554 0.105 1.448 -1.524 -1.910 0.175 RESID 48 (R): 0.459 -0.191 0.343 1.927 0.550 -0.197 RESID 49 (A): -0.404 -0.720 1.275 0.461 -0.695 -0.739 RESID 50 (N): -0.112 -0.247 0.443 1.135 -0.311 -0.038 RESID 51 (C): -1.913 -0.031 -1.384 0.120 -1.150 -0.680 RESID 52 (Q): -2.791 0.281 ----- -1.672 1.244 -0.279 RESID 53 (K): 0.854 ----- ----- -0.996 0.871 -0.382 RESID 55 (T): ----- 0.072 ----- 0.490 0.506 ----- RESID 56 (E): -0.095 0.046 0.332 -0.613 0.692 -0.244 RESID 57 (Q): 0.105 -0.013 -0.030 -0.466 -0.155 0.116 RESID 58 (M): 4.112 -0.083 0.412 0.092 -1.287 0.405 RESID 59 (K): 0.746 0.276 1.854 -0.558 2.955 -0.400 RESID 60 (K): 5.279 -0.044 2.747 0.528 -2.273 0.497 RESID 61 (V): 4.699 -0.279 -0.046 0.681 -0.744 -0.742 RESID 62 (P): ----- -0.062 0.792 0.170 -1.257 ----- RESID 63 (T): 1.223 -0.034 1.409 1.519 -1.621 -0.301 RESID 64 (I): 0.081 ----- ----- -0.502 0.639 0.704 RESID 65 (I): ----- 0.648 0.672 -1.279 0.559 ----- RESID 66 (L): -19.055 -0.152 -0.604 -0.443 -0.325 0.354 RESID 67 (S): 1.051 0.409 1.465 0.220 0.322 0.025 RESID 68 (V): 2.205 0.096 0.274 1.413 -1.024 0.564 RESID 69 (S): -1.774 -0.039 -1.594 1.002 2.594 0.752 RESID 70 (A): -10.652 -0.137 -0.323 -0.333 -0.307 -0.268 RESID 71 (K): -3.508 -0.075 0.880 1.662 0.360 0.225 RESID 72 (G): 0.854 ----- ----- 0.485 ----- -0.011 RESID 73 (V): 3.710 -0.099 ----- 0.982 0.840 0.553 RESID 74 (K): -1.364 0.300 ----- 0.196 0.198 0.765 RESID 75 (F): 0.723 0.368 ----- -2.703 -0.736 -0.546 RESID 76 (I): 0.333 0.279 1.126 -0.483 -0.608 0.573 RESID 77 (D): 2.405 -0.350 1.478 3.653 -0.177 0.725 RESID 78 (A): 0.791 -0.337 -0.184 0.908 0.323 -0.060 RESID 79 (T): -2.393 -0.007 -0.461 -0.578 0.373 0.313 RESID 80 (N): 2.241 -0.039 ----- 1.013 -0.058 0.692 RESID 81 (K): -4.793 ----- -0.387 0.089 -2.084 -0.246 RESID 82 (N): 1.570 -0.088 0.816 0.508 -1.018 0.423 RESID 83 (I): 5.601 -0.326 0.883 1.927 0.767 0.201 RESID 84 (I): 1.026 -0.170 0.040 0.346 0.153 0.640 RESID 85 (A): 0.134 ----- -0.247 -0.705 ----- -0.955 RESID 87 (H): ----- 0.261 1.271 ----- 1.848 ----- RESID 88 (E): 5.130 0.267 1.715 -0.063 0.062 0.321 RESID 89 (I): 2.759 0.035 -1.357 -1.525 0.676 -0.831 RESID 90 (R): 0.662 -0.031 0.249 -0.431 -0.479 -0.426 RESID 91 (N): -0.202 0.400 -0.306 -1.195 -0.124 0.293 RESID 92 (I): 0.862 1.244 -0.681 -1.016 2.807 -0.298 RESID 93 (S): -3.808 0.576 6.182 -2.818 3.046 1.242 RESID 94 (C): -5.465 -0.632 1.081 1.508 -4.268 0.884 RESID 95 (A): -0.510 -0.174 3.177 1.446 -2.623 0.195 RESID 96 (A): 0.588 -0.075 1.204 0.472 0.659 0.387 RESID 97 (Q): -2.679 0.219 0.964 1.156 1.950 -0.055 RESID 98 (D): 3.449 ----- -0.607 -0.414 0.478 0.148 RESID 99 (P): ----- -0.121 1.098 -0.033 0.145 ----- RESID 100 (E): -2.108 0.080 0.839 -1.555 2.072 -0.012 RESID 101 (D): 0.242 -0.331 -1.476 0.938 0.077 -0.575 RESID 102 (L): 3.059 0.080 -1.164 0.489 0.899 0.580 RESID 103 (S): -0.577 -0.003 -0.379 0.221 -0.054 -0.509 RESID 104 (T): 6.207 0.819 7.821 0.887 -1.243 0.869 RESID 105 (F): 1.914 0.642 7.142 -0.595 0.195 0.508 RESID 106 (A): -1.599 ----- 0.547 ----- ----- -0.277 RESID 107 (Y): -8.034 -0.396 7.324 2.401 -0.497 -0.680 RESID 108 (I): 1.989 0.543 0.288 0.521 1.146 0.306 RESID 109 (T): -2.458 0.916 -0.343 -1.209 ----- 0.927 RESID 110 (K): 2.839 0.125 -0.529 -0.740 1.175 -0.146 RESID 111 (D): 5.155 0.110 -1.066 1.227 1.114 0.425 RESID 112 (L): 2.907 0.035 0.439 -0.615 -0.001 -0.100 RESID 113 (K): 0.358 -0.003 0.800 2.891 -0.119 0.536 RESID 114 (S): 1.190 ----- ----- -0.260 3.307 -0.655 RESID 115 (N): ----- -0.406 -0.464 0.559 -1.232 ----- RESID 116 (H): 0.542 0.248 -0.024 1.033 0.987 0.308 RESID 117 (H): -1.884 0.604 -0.576 0.352 2.806 -0.258 RESID 118 (Y): -5.694 0.439 -1.025 -0.718 3.526 0.714 RESID 119 (C): -0.391 0.267 7.137 0.447 0.198 0.214 RESID 120 (H): -14.153 -0.184 7.247 1.091 2.003 -0.133 RESID 121 (V): -1.905 0.202 0.268 1.127 -0.032 -0.841 RESID 122 (F): -3.252 -0.067 0.235 1.272 1.889 0.076 RESID 123 (T): -0.191 0.611 1.066 2.348 0.438 -0.342 RESID 124 (A): 3.672 -0.063 0.568 1.106 -0.453 0.503 RESID 125 (F): -2.389 -0.257 -0.819 1.569 -1.630 -0.604 RESID 126 (D): -2.797 -0.125 0.494 0.029 0.006 -0.386 RESID 127 (V): -2.430 -0.052 -0.146 -1.607 -0.537 -0.164 RESID 128 (N): 0.860 0.104 0.955 -0.102 -0.088 -0.134 RESID 129 (L): 2.638 0.238 -0.226 -0.486 0.901 0.174 RESID 130 (A): -2.233 -0.622 -1.049 0.416 0.857 -1.103 RESID 131 (A): -1.861 -0.240 0.556 0.981 -0.311 -1.223 RESID 132 (E): -0.014 -0.262 0.360 1.027 0.309 -0.295 RESID 133 (I): 2.131 -0.809 -0.847 1.620 -0.828 -0.114 RESID 134 (I): -1.075 0.160 1.761 -0.578 -0.551 -0.651 RESID 135 (L): 1.887 0.314 0.844 -0.904 0.690 -0.392 RESID 136 (T): 3.904 -0.232 -0.597 -8.261 -1.008 0.224 RESID 137 (L): 1.331 -0.064 -0.716 0.214 0.033 0.257 RESID 138 (G): -0.196 ----- 0.754 0.087 ----- -0.279 RESID 139 (Q): 1.219 ----- -0.545 -0.030 -0.165 -0.390 RESID 140 (A): 2.559 -0.505 0.073 1.356 -1.124 -0.000 RESID 141 (F): -3.739 -0.467 1.085 1.194 -0.346 -0.361 RESID 142 (E): 0.258 0.353 1.180 1.387 0.074 -0.653 RESID 143 (V): -0.201 -0.020 1.710 2.172 -0.436 0.884 RESID 144 (A): 2.638 0.060 4.939 2.595 1.487 0.848 RESID 145 (Y): 0.174 -0.436 2.816 4.116 -3.076 0.251 DATA CS_STAT_INFO N RMS: 3.567 ppm Count: 120 Average Difference: 0.171 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 121 Average Difference: -0.017 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 2.176 ppm Count: 116 Average Difference: -0.711 +/- 2.065 ppm DATA CS_STAT_INFO CA RMS: 1.469 ppm Count: 127 Average Difference: -0.312 +/- 1.442 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 121 Average Difference: -0.135 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 120 Average Difference: 0.048 +/- 0.549 ppm